Gaussian 09 GINC-KIMIK2019 CBGUSER 000200226 EM64L-G09RevD.01 5-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 312.23689999999976 0 1 AuxInfo=1/0/N:18,19,13,11,12,24,25,20,22,21,23,14,16,15,17,6,7,9,10,8,5,3,4,2,1/E:(1,2)(4,5)(6,7)(8,9,10,11)(12,13,14,15)(18,19)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,24.1/rA:53OO1NNCCCC3C3C3CCCC3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s3;s4s6;s2s3s5;s5;s5;s4;s4;s3;s9;s10;s9;s10;s11;s12;s14;s15;s16;s17;s20s22;s21s23;s6;s6;s7;s7;s11;s11;s12;s12;s13;s13;s13;s14;s15;s16;s17;s1;s18;s18;s18;s19;s19;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25414.inp" -scrdir="/scratch/" chk=000200226.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000200226 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 18 19 19 19 20 20 21 21 22 22 23 23 24 25 5 41 8 6 8 13 7 11 12 8 9 10 7 26 27 28 29 14 16 15 17 18 30 31 19 32 33 34 35 36 20 37 21 38 22 39 23 40 42 43 44 45 46 47 24 48 25 49 24 50 25 51 52 53 1.4452 0.9837 1.2281 1.4883 1.3844 1.4782 1.4976 1.5029 1.5005 1.5634 1.5206 1.5231 1.5449 1.1113 1.1183 1.111 1.1109 1.4026 1.4008 1.407 1.3984 1.5291 1.115 1.1111 1.5297 1.114 1.1112 1.1035 1.1017 1.1064 1.3968 1.0919 1.3947 1.0914 1.3977 1.0919 1.3998 1.0974 1.0956 1.0987 1.0947 1.0954 1.0988 1.0945 1.3993 1.089 1.4002 1.0883 1.3983 1.0886 1.3962 1.0889 1.0884 1.0883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 6 8 7 7 11 1 1 1 8 8 9 3 3 3 7 7 26 4 4 4 6 6 28 2 2 3 5 5 14 5 5 15 4 4 4 18 18 30 4 4 4 19 19 32 3 3 3 34 34 35 9 9 20 10 10 21 9 9 22 10 10 23 11 11 11 42 42 43 12 12 12 45 45 46 14 14 24 15 15 25 16 16 24 17 17 25 20 20 22 21 21 23 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 41 8 13 13 11 12 12 8 9 10 9 10 10 7 26 27 26 27 27 6 28 29 28 29 29 3 5 5 14 16 16 15 17 17 18 30 31 30 31 31 19 32 33 32 33 33 34 35 36 35 36 36 20 37 37 21 38 38 22 39 39 23 40 40 42 43 44 43 44 44 45 46 47 46 47 47 24 48 48 25 49 49 24 50 50 25 51 51 22 52 52 23 53 53 109.933 118.6262 116.6341 124.498 110.7965 111.6296 111.3463 107.118 106.6418 108.5514 109.5665 115.1596 109.4419 110.8867 109.7023 108.9152 110.4405 110.1181 106.6759 107.2567 113.5634 109.8266 110.1199 109.5963 106.4582 119.0245 121.4982 119.4076 119.4435 120.3922 120.1502 117.3874 123.1886 119.3736 109.8451 108.401 112.8041 109.0834 110.2935 106.2805 110.1214 107.9486 112.8446 108.9696 110.247 106.5573 111.2225 110.6488 110.9135 108.7603 107.3602 107.8039 119.7312 120.1476 120.1209 120.3799 119.6243 119.9913 119.8133 119.6011 120.5856 120.0947 120.4377 119.4629 112.0868 110.8123 110.9652 106.8899 107.9752 107.9172 112.0797 110.706 111.0283 106.968 107.9505 107.9163 120.2015 119.78 120.0184 120.0323 119.9638 120.0027 120.1408 119.8236 120.0353 120.375 119.5014 120.1236 119.9615 119.987 120.0513 119.73 120.0449 120.2245 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 41 41 41 8 8 8 13 13 13 6 6 13 13 6 6 6 8 8 8 11 11 11 12 12 12 7 7 7 12 12 12 7 7 7 11 11 11 1 1 9 9 10 10 1 1 8 8 10 10 1 1 8 8 9 9 3 3 3 26 26 26 27 27 27 5 5 16 16 5 5 14 14 5 5 17 17 5 5 15 15 4 4 4 30 30 30 31 31 31 4 4 4 32 32 32 33 33 33 9 9 37 37 10 10 38 38 9 9 39 39 10 10 40 40 14 14 48 48 15 15 49 49 16 16 50 50 17 17 51 51 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 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 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 5 5 5 6 6 6 6 6 6 8 8 8 8 13 13 13 13 13 13 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 12 12 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 25 8 9 10 7 26 27 7 26 27 2 5 2 5 34 35 36 34 35 36 6 28 29 6 28 29 18 30 31 18 30 31 19 32 33 19 32 33 2 3 2 3 2 3 14 16 14 16 14 16 15 17 15 17 15 17 4 28 29 4 28 29 4 28 29 20 37 20 37 22 39 22 39 21 38 21 38 23 40 23 40 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46 47 24 48 24 48 25 49 25 49 24 50 24 50 25 51 25 51 22 52 22 52 23 53 23 53 20 52 20 52 21 53 21 53 77.6285 -165.1261 -47.3023 92.4569 -145.288 -28.8704 -82.1512 40.104 156.5215 5.0021 -177.9876 179.1524 -3.8374 96.0725 -24.927 -144.5177 -78.1836 160.8169 41.2262 82.8607 -39.0397 -158.1053 -152.4264 85.6732 -33.3923 -159.2285 -40.1255 77.2854 75.8981 -164.9989 -47.588 73.6231 -167.5225 -50.0378 -161.9714 -43.1171 74.3676 -141.7196 41.3465 102.972 -73.9619 -20.8919 162.1743 -164.5672 16.7934 -48.9553 132.4053 78.1971 -100.4423 -33.4347 149.1688 -153.4774 29.1261 82.5931 -94.8034 178.6597 -57.3113 59.4775 56.8355 -179.1354 -62.3467 -60.7234 63.3056 -179.9057 -179.0323 0.7655 -0.3895 179.4082 179.0899 -0.877 0.4602 -179.5067 -178.868 0.3547 -1.3681 177.8545 178.6904 -2.106 1.3432 -179.4532 -68.6367 50.6825 170.5567 172.6799 -68.0009 51.8732 56.3076 175.6268 -64.4991 -68.4088 50.9324 170.7767 173.3635 -67.2953 52.549 56.7496 176.0909 -64.0648 0.0933 179.9937 -179.7046 0.1958 0.552 -179.8434 -178.6678 0.9368 -0.2346 179.9752 179.732 -0.0583 -0.5111 179.552 -179.7225 0.3406 0.1314 179.9783 -179.7687 0.0782 0.293 -179.9904 -179.3115 0.4052 -0.0606 -179.9074 179.7292 -0.1175 -0.315 179.9688 179.6214 -0.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 288 318 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 21321 NPrTT= 107562 LenC2= 17919 LenP2D= 54597. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 8.04D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00091 0.00198 0.00238 0.00272 0.00376 0.00441 0.00449 0.00490 0.00526 0.00583 0.00686 0.00959 0.01195 0.01498 0.01670 0.01752 0.02035 0.02064 0.02078 0.02101 0.02105 0.02106 0.02108 0.02111 0.02114 0.02116 0.02118 0.02122 0.02127 0.02134 0.02151 0.02178 0.02446 0.04133 0.04167 0.04509 0.04731 0.05098 0.05259 0.05403 0.05415 0.05457 0.05472 0.05511 0.05611 0.05652 0.06239 0.07331 0.07547 0.08691 0.08982 0.09297 0.09365 0.09420 0.10085 0.12589 0.12710 0.12844 0.12905 0.15316 0.15721 0.15893 0.15899 0.15987 0.15993 0.15999 0.16000 0.16000 0.16001 0.16002 0.16005 0.16008 0.16016 0.16045 0.16063 0.16071 0.16124 0.16138 0.16561 0.19261 0.19327 0.19799 0.20509 0.21737 0.21996 0.22007 0.22021 0.22146 0.22400 0.22592 0.23412 0.23603 0.23879 0.24445 0.25028 0.25722 0.26078 0.26817 0.28384 0.29532 0.29667 0.29791 0.30556 0.31208 0.31928 0.32143 0.32243 0.32319 0.32391 0.32501 0.32573 0.32614 0.32799 0.33024 0.33295 0.33560 0.33610 0.33763 0.33832 0.33864 0.34044 0.34223 0.34287 0.34316 0.34459 0.34599 0.34631 0.34786 0.34914 0.34935 0.34957 0.34987 0.35001 0.35012 0.35195 0.38820 0.40978 0.41627 0.41673 0.41895 0.43648 0.44904 0.45485 0.45673 0.45837 0.45869 0.46067 0.46166 0.46574 0.50515 0.50662 0.62955 0.86361 RFO step: Lambda=-3.87519871D-07. 1 2 3 0.00196735 0.00000185 0.00000000 0.00000076 0.00000039 0.00000039 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 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1.96045 1.89723 1.89191 1.91489 1.90317 1.89504 1.92863 1.95632 1.90685 1.89286 1.90721 1.87062 2.10342 2.11949 2.06002 2.09651 2.10426 2.08103 2.07452 2.13381 2.07226 1.97016 1.88211 1.93641 1.90374 1.91694 1.84996 1.96975 1.87755 1.94673 1.89268 1.91654 1.85582 1.89658 1.93916 1.93220 1.89639 1.88871 1.90970 2.10210 2.09601 2.08508 2.10834 2.08542 2.08919 2.09947 2.07849 2.10516 2.10121 2.09569 2.08594 1.95416 1.92243 1.92686 1.88246 1.87852 1.89770 1.95327 1.91997 1.92963 1.88324 1.87690 1.89917 2.09843 2.08907 2.09568 2.09723 2.08864 2.09730 2.10094 2.08806 2.09418 2.10513 2.08408 2.09396 2.08440 2.09891 2.09987 2.08202 2.10084 2.10031 1.18345 -3.00128 -0.95480 1.51032 -2.65049 -0.59371 -1.61823 0.50414 2.56092 -0.04041 3.12497 3.08655 -0.03126 0.65959 -1.42594 2.73153 -2.46744 1.73022 -0.39550 1.47143 -0.64206 -2.71282 -2.54091 1.62878 -0.44198 -2.65273 -0.54854 1.47023 1.35479 -2.82420 -0.80543 1.31080 -2.88529 -0.85654 -2.71149 -0.62440 1.40436 -2.05955 1.05803 2.18189 -0.98371 0.04651 -3.11910 -2.75287 0.44575 -0.70795 2.49067 1.46902 -1.61555 -0.38227 2.83765 -2.46406 0.75587 1.64867 -1.41459 -2.99592 -0.84514 1.18855 1.17501 -2.95739 -0.92371 -0.89840 1.25238 -2.99712 -3.08634 0.05469 -0.00101 3.14002 3.08839 -0.06450 0.00333 3.13362 -3.08644 0.03172 -0.02038 3.09777 3.08188 -0.08835 0.01852 3.13148 -1.06228 1.03230 3.12829 3.12911 -1.05949 1.03650 1.10864 -3.07996 -0.98397 -1.07329 1.02004 3.11805 3.13156 -1.05830 1.03971 1.11053 -3.07933 -0.98132 -0.00054 3.14088 -3.14157 -0.00015 0.00841 -3.14069 -3.10969 0.02439 -0.00411 3.13974 -3.13423 0.00963 -0.00479 3.13095 -3.11790 0.01783 -0.00021 3.14110 3.14156 -0.00032 0.00565 -3.14144 -3.12839 0.00770 0.00253 -3.13878 -3.14134 0.00054 -0.00746 3.13964 3.14003 0.00394 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000196 0.000026 0.007920 0.001968 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.822904e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 18 19 19 19 20 20 21 21 22 22 23 23 24 25 5 41 8 6 8 13 7 11 12 8 9 10 7 26 27 28 29 14 16 15 17 18 30 31 19 32 33 34 35 36 20 37 21 38 22 39 23 40 42 43 44 45 46 47 24 48 25 49 24 50 25 51 52 53 1.4854 0.9916 1.276 1.4842 1.3846 1.4772 1.482 1.4912 1.4861 1.5775 1.5406 1.5473 1.5502 1.1042 1.1023 1.1151 1.1059 1.4165 1.4155 1.4179 1.4183 1.5403 1.1056 1.1191 1.5407 1.1054 1.1199 1.1053 1.1066 1.0972 1.4118 1.0966 1.4132 1.095 1.4125 1.0938 1.4111 1.092 1.1056 1.104 1.1062 1.1058 1.1039 1.1062 1.4142 1.0959 1.412 1.096 1.4141 1.096 1.4141 1.0958 1.0957 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 5 6 6 8 7 7 11 1 1 1 8 8 9 3 3 3 7 7 26 4 4 4 6 6 28 2 2 3 5 5 14 5 5 15 4 4 4 18 18 30 4 4 4 19 19 32 3 3 3 34 34 35 9 9 20 10 10 21 9 9 22 10 10 23 11 11 11 42 42 43 12 12 12 45 45 46 14 14 24 15 15 25 16 16 24 17 17 25 20 20 22 21 21 23 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 41 8 13 13 11 12 12 8 9 10 9 10 10 7 26 27 26 27 27 6 28 29 28 29 29 3 5 5 14 16 16 15 17 17 18 30 31 30 31 31 19 32 33 32 33 33 34 35 36 35 36 36 20 37 37 21 38 38 22 39 39 23 40 40 42 43 44 43 44 44 45 46 47 46 47 47 24 48 48 25 49 49 24 50 50 25 51 51 22 52 52 23 53 53 107.5784 116.7661 116.2652 126.9642 112.1278 113.7862 113.2573 107.2614 106.9386 109.6273 111.9067 112.5704 108.3703 112.3399 108.7126 108.4013 109.7012 109.0398 108.568 110.5068 112.0889 109.249 108.4548 109.2701 107.1824 120.5206 121.4606 118.0054 120.1477 120.5373 119.2349 118.885 122.2368 118.7326 112.8693 107.8455 110.9472 109.0886 109.8254 105.9966 112.8472 107.5803 111.5402 108.4559 109.8063 106.3282 108.6603 111.1019 110.7058 108.6546 108.209 109.4351 120.4391 120.0954 119.4655 120.7972 119.4999 119.689 120.293 119.0866 120.6172 120.3935 120.0846 119.5026 111.949 110.148 110.4113 107.855 107.6368 108.732 111.8959 110.0033 110.575 107.8993 107.5437 108.8177 120.2336 119.693 120.0734 120.1642 119.6707 120.1637 120.3715 119.6421 119.9863 120.6111 119.4092 119.9788 119.4275 120.2582 120.3142 119.2906 120.3643 120.3444 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 41 41 41 8 8 8 13 13 13 6 6 13 13 6 6 6 8 8 8 11 11 11 12 12 12 7 7 7 12 12 12 7 7 7 11 11 11 1 1 9 9 10 10 1 1 8 8 10 10 1 1 8 8 9 9 3 3 3 26 26 26 27 27 27 5 5 16 16 5 5 14 14 5 5 17 17 5 5 15 15 4 4 4 30 30 30 31 31 31 4 4 4 32 32 32 33 33 33 9 9 37 37 10 10 38 38 9 9 39 39 10 10 40 40 14 14 48 48 15 15 49 49 16 16 50 50 17 17 51 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 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 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 5 5 5 6 6 6 6 6 6 8 8 8 8 13 13 13 13 13 13 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 12 12 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 8 9 10 7 26 27 7 26 27 2 5 2 5 34 35 36 34 35 36 6 28 29 6 28 29 18 30 31 18 30 31 19 32 33 19 32 33 2 3 2 3 2 3 14 16 14 16 14 16 15 17 15 17 15 17 4 28 29 4 28 29 4 28 29 20 37 20 37 22 39 22 39 21 38 21 38 23 40 23 40 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46 47 24 48 24 48 25 49 25 49 24 50 24 50 25 51 25 51 22 52 22 52 23 53 23 53 20 52 20 52 21 53 21 67.9143 -171.884 -54.6011 86.564 -151.8346 -33.9944 -92.7209 28.8806 146.7208 -2.3094 179.004 176.8879 -1.7987 37.8183 -81.6671 156.5198 -141.3826 99.1321 -22.681 84.3096 -36.7905 -155.4374 -145.521 93.3789 -25.2679 -151.9929 -31.4182 84.255 77.5662 -161.8591 -46.1858 75.1609 -165.245 -49.0059 -155.2348 -35.6407 80.5985 -118.1163 60.5573 124.8969 -56.4295 2.5524 -178.774 -157.7315 25.5456 -40.5505 142.7267 84.161 -92.5618 -21.8261 162.6183 -141.1272 43.3173 94.556 -80.9996 -171.6147 -48.3799 68.1448 67.3499 -169.4154 -52.8906 -51.4255 71.8092 -171.666 -176.8057 3.1858 -0.0403 179.9512 176.9294 -3.7187 0.177 179.5289 -176.8854 1.7566 -1.1723 177.4696 176.6266 -4.9782 1.0646 179.4598 -60.7989 59.1994 179.3001 179.3393 -60.6625 59.4382 63.5699 -176.4319 -56.3312 -61.4742 58.4474 178.6664 179.4384 -60.6399 59.579 63.6396 -176.4387 -56.2198 -0.037 179.9536 -180.0285 -0.0379 0.481 -179.953 -178.1585 1.4076 -0.2378 179.8941 -179.5796 0.5522 -0.2705 179.3874 -178.675 0.9829 -0.0217 179.9671 179.9878 -0.0235 0.3318 -179.9801 -179.2321 0.456 0.1586 -179.8301 -179.9737 0.0375 -0.4365 179.8754 179.9075 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.23689999999976 AuxInfo=1/0/N:18,19,13,11,12,24,25,20,22,21,23,14,16,15,17,6,7,9,10,8,5,3,4,2,1/E:(1,2)(4,5)(6,7)(8,9,10,11)(12,13,14,15)(18,19)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,24.1/rA:53OO1NNCCCC3C3C3CCCC3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s3;s4s6;s2s3s5;s5;s5;s4;s4;s3;s9;s10;s9;s10;s11;s12;s14;s15;s16;s17;s20s22;s21s23;s6;s6;s7;s7;s11;s11;s12;s12;s13;s13;s13;s14;s15;s16;s17;s1;s18;s18;s18;s19;s19;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3200134 0.1164914 0.1013158 -9.97695 -9.92250 -9.91608 -9.91507 -9.91430 -9.91303 -9.91119 -9.90967 -9.90008 -9.89994 -9.89903 -9.89836 -9.89761 -9.89695 -9.89652 -9.89640 -9.89398 -9.88702 -9.87747 -9.87338 -0.97375 -0.95353 -0.84738 -0.82601 -0.78697 -0.77615 -0.71843 -0.68621 -0.68366 -0.67628 -0.67409 -0.67093 -0.64103 -0.63828 -0.61397 -0.57159 -0.55463 -0.55350 -0.54161 -0.53902 -0.52383 -0.50502 -0.48993 -0.48310 -0.46758 -0.45933 -0.43345 -0.42792 -0.42127 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0.01615 0.01491 -0.09204 -0.03107 -0.01346 -0.00125 -0.00716 -0.00376 0.01021 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 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 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 1 0.9735 -1.0007 -1.7911 2.2710 -142.4252 -142.3379 -144.5623 -2.9281 0.6260 1.7296 0.6833 0.7706 -1.4538 -2.9281 0.6260 1.7296 -28.9728 57.8162 -37.7241 -65.8373 0.2496 -28.8989 -39.4814 14.9615 -15.3120 13.0710 -10472.4084 -2371.3243 -2201.9201 -506.0218 247.4761 -400.8668 486.3421 112.0471 408.6856 -2029.8085 -2073.1846 -761.8355 97.1177 6.3992 -100.6550 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.23689999999976 AuxInfo=1/0/N:18,19,13,11,12,24,25,20,22,21,23,14,16,15,17,6,7,9,10,8,5,3,4,2,1/E:(1,2)(4,5)(6,7)(8,9,10,11)(12,13,14,15)(18,19)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,24.1/rA:53OO1NNCCCC3C3C3CCCC3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s3;s4s6;s2s3s5;s5;s5;s4;s4;s3;s9;s10;s9;s10;s11;s12;s14;s15;s16;s17;s20s22;s21s23;s6;s6;s7;s7;s11;s11;s12;s12;s13;s13;s13;s14;s15;s16;s17;s1;s18;s18;s18;s19;s19;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3150200 0.1190323 0.1002000 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= 291 291 291 292 292 MxSgAt= 53 MxSgA2= 53. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 21321 NPrTT= 107562 LenC2= 17931 LenP2D= 54558. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 8.73D-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= 291 291 291 292 292 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1075.01213854133 -1075.04888673419 -0.036748192858 -1075.33496026967 -0.286073535479 -1074.07813549321 1.256824776456 -1075.37943729603 -1.301301802819 -1075.50652529427 -0.127087998241 -1075.51072705253 -0.004201758262 -1075.51107296416 -0.000345911627 -1075.51123741120 -0.000164447037 -1075.51125421956 -0.000016808359 -1075.51139653113 -0.000142311578 -1075.51140116517 -0.000004634032 -1075.51139780317 0.000003361991 -1075.51140261924 -0.000004816069 -1075.51140278892 -0.000000169678 -1075.51140279143 -0.000000002512 -1075.51140279180 -0.000000000371 -1075.51140279186 -0.000000000054 -1075.51140279190 -0.000000000045 -1075.51140279 19 1.070880882527e+03 -6.921589514659e+03 2.566581470975e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303236 IEndB= 303236 NGot= 939524096 MDV= 939331443 LenX= 939331443 LenY= 939237366 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. 3.83000759e-01 -3.93721832e-01 -7.04689444e-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 52 53 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003210678 -0.012666509 -0.019733778 0.018668332 0.002819812 0.064954699 -0.001545801 0.003623495 -0.014611115 -0.000273023 -0.018721130 0.005265496 0.008218311 0.002109355 -0.003141447 -0.008088948 0.002136229 0.006289460 0.004630211 0.010373452 -0.003510549 -0.007084381 0.005932585 -0.041628367 0.004156318 -0.001182082 0.001078087 0.005596028 0.003736994 -0.000808633 -0.006387167 0.009189923 -0.004128943 0.002144002 0.011310653 0.002811526 -0.004552269 0.000413180 -0.004431394 0.003500633 0.000441530 0.006586959 -0.001116295 -0.001331199 -0.009415544 -0.000833515 -0.007691765 -0.006739855 0.006073404 0.010644270 0.014967730 0.000652604 0.003144170 0.002172224 0.002308255 0.001977559 -0.001979589 -0.000354606 0.006991189 0.006629663 -0.006072080 -0.006032325 -0.001699544 -0.005022573 -0.000095675 -0.006860378 0.001147022 0.001043950 0.007036151 -0.006892652 0.008568253 -0.002744826 -0.005856090 -0.007697619 0.006484010 -0.001034922 -0.005937865 -0.000191632 -0.001581000 -0.005516538 -0.008969482 -0.000042989 -0.000583172 0.003512417 0.000594227 0.003182619 0.003276992 0.005187258 -0.001911511 -0.003258885 0.000576330 -0.004419245 -0.000622842 -0.005198988 -0.001080057 -0.002714485 -0.001746083 -0.003958812 0.001652946 0.000462553 0.001088117 -0.002392797 0.003189830 0.002454491 0.003295570 0.004934127 -0.000948457 0.000515112 0.001820839 0.000094599 0.002166948 -0.000326601 -0.000180434 -0.002177092 0.001228372 -0.000602908 -0.000315284 -0.003318819 -0.004097546 -0.003278745 0.001236371 -0.004456071 0.003240505 0.005853259 -0.002240604 -0.000243569 -0.003043310 0.002344471 -0.001986220 0.001009611 -0.000038121 0.007500263 -0.004032297 -0.003353000 -0.003694699 0.000628398 0.003696753 0.001958270 0.005672082 -0.003990159 -0.003451584 -0.000432056 0.003698528 0.002807415 -0.003477895 -0.003428660 -0.001954623 -0.002665078 -0.000115276 -0.004277969 0.000581583 0.000483932 0.004604539 -0.003087093 0.003997842 -0.001238472 -0.002792751 -0.003221211 0.003395362 0.064954699 0.008060520 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1075.52730393832 -1075.52738495900 -0.000081020684 -1075.52738254893 0.000002410078 -1075.52738661963 -0.000004070704 -1075.52755147126 -0.000164851630 -1075.52755605514 -0.000004583876 -1075.52755385581 0.000002199322 -1075.52755638798 -0.000002532168 -1075.52755649009 -0.000000102104 -1075.52755649217 -0.000000002080 -1075.52755649241 -0.000000000245 -1075.52755649244 -0.000000000028 -1075.52755649252 -0.000000000078 -1075.52755649 13 1.069966244756e+03 -6.898502857619e+03 2.555534434158e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303236 IEndB= 303236 NGot= 939524096 MDV= 939331443 LenX= 939331443 LenY= 939237366 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 -18.778662 -18.730348 -14.033615 -13.980507 -9.996090 -9.984231 -9.922634 -9.921303 -9.920320 -9.914906 -9.914434 -9.914219 -9.908893 -9.907815 -9.906943 -9.906676 -9.906513 -9.902713 -9.900791 -9.900200 -9.899875 -9.898504 -9.896305 -9.880364 -9.875191 -0.956157 -0.936648 -0.850578 -0.827128 -0.782323 -0.769332 -0.715517 -0.685865 -0.679859 -0.675253 -0.670908 -0.667345 -0.645214 -0.640463 -0.613235 -0.573143 -0.553161 -0.552122 -0.540075 -0.536892 -0.522869 -0.501175 -0.489127 -0.479985 -0.465702 -0.457453 -0.433001 -0.426455 -0.423858 -0.413328 -0.406341 -0.399035 -0.394243 -0.393743 -0.389055 -0.384026 -0.382785 -0.374584 -0.371978 -0.370690 -0.365449 -0.351045 -0.345637 -0.343478 -0.337123 -0.327165 -0.326932 -0.322177 -0.316396 -0.316068 -0.310846 -0.308419 -0.304893 -0.302022 -0.298598 -0.291979 -0.287620 -0.284244 -0.281087 -0.251319 -0.230914 -0.227599 -0.219105 -0.210684 -0.203839 -0.193171 -0.154561 -0.049776 -0.041937 -0.037053 -0.025937 -0.022682 0.047711 0.077322 0.080621 0.084515 0.088450 0.091027 0.094509 0.096719 0.105238 0.106684 0.112641 0.115612 0.121486 0.127554 0.128518 0.130782 0.135858 0.138501 0.139188 0.144827 0.147973 0.152303 0.155741 0.157715 0.165584 0.170139 0.173737 0.175955 0.179819 0.182086 0.186429 0.188966 0.190349 0.193523 0.195161 0.199201 0.207966 0.211282 0.212133 0.221092 0.225162 0.228782 0.235013 0.238617 0.240176 0.251489 0.254832 0.258262 0.265737 0.270485 0.273266 0.280227 0.283852 0.286463 0.290873 0.297797 0.302175 0.307804 0.308358 0.309678 0.311391 0.325360 0.330435 0.342399 0.344795 0.346023 0.348529 0.354818 0.358128 0.363488 0.365376 0.369776 0.377000 0.383767 0.385384 0.388825 0.396870 0.407851 0.408469 0.409447 0.418911 0.420338 0.425183 0.426567 0.428307 0.434066 0.441666 0.446826 0.452234 0.455851 0.467121 0.473539 0.476295 0.483847 0.490374 0.495082 0.500503 0.509078 0.514068 0.525192 0.531914 0.542741 0.567777 0.570914 0.578352 0.587470 0.600374 0.604243 0.619417 0.626021 0.628077 0.631726 0.644716 0.659462 0.664545 0.682829 0.702738 0.709709 0.719319 0.728640 0.733562 0.751166 0.782369 0.788551 0.805657 0.823126 0.846892 0.856502 0.879164 0.883706 0.892212 0.898703 0.913571 0.915063 0.923086 0.928451 0.933708 0.944597 0.945895 0.960050 0.965947 0.977037 0.988809 0.999764 1.007059 1.017186 1.024217 1.036674 1.049107 1.053454 1.061083 1.074672 1.080308 1.089354 1.097313 1.099605 1.113198 1.125912 1.132350 1.149952 1.151117 1.160690 1.174516 1.184447 1.200818 1.218432 1.231710 1.237956 1.251602 1.259419 1.297486 1.336273 1.352917 1.365299 1.374382 1.384249 1.406929 1.430229 1.501997 1.521324 1.538957 1.586501 1.772848 1.815455 22.299208 22.391598 22.501274 22.515573 22.540164 22.550128 22.557570 22.562236 22.565506 22.577604 22.595764 22.636388 22.643441 22.650816 22.662720 22.682936 22.694895 22.709343 22.719457 22.773225 22.804346 31.539743 31.549526 41.554031 41.594610 29.117250 29.117019 22.046145 22.049661 15.956441 15.958140 15.957353 15.956923 15.953907 15.958037 15.959277 15.954021 15.959035 15.955542 15.955507 15.954473 15.956234 15.954423 15.955626 15.955962 15.954763 15.955549 15.954212 15.957161 15.957138 2.369748 2.549494 2.062578 1.753438 1.524795 1.503840 1.622070 1.471042 1.397366 1.605044 1.642932 1.614399 1.606471 1.556138 1.634768 1.500242 1.395810 1.416141 1.504498 1.488490 1.537830 1.371917 1.522886 1.301692 1.180598 1.175452 1.280172 1.181274 1.273211 1.354287 1.306393 1.193243 1.408652 1.371826 1.157911 1.176835 1.239019 1.195204 1.170918 1.398843 1.209782 1.746988 1.220481 1.351015 1.246343 1.160687 1.301306 1.471723 1.447061 1.095509 1.297098 1.319536 1.233661 1.201934 1.380504 1.422987 1.782631 1.301403 1.260856 2.166165 1.354804 1.150074 1.189409 1.328206 1.990777 2.222213 1.702700 1.481655 1.358000 2.098544 1.452130 1.511994 1.543947 1.260014 1.397501 1.404038 1.359257 1.360089 1.222982 1.381704 1.319483 1.220036 1.661977 1.600834 1.304555 1.198438 1.382140 1.200365 1.188954 1.188787 1.162949 1.472653 1.185094 1.319926 1.268049 1.463675 1.452587 1.141152 1.256284 1.114145 1.177754 1.236287 1.247682 1.293763 1.195800 1.180564 1.547348 1.367696 1.397870 1.376446 1.347514 1.315854 1.714244 1.128203 1.413005 1.254291 1.327859 1.303894 1.530100 1.504632 1.422425 1.286560 1.362620 1.414176 1.361880 1.441652 1.589461 1.510176 1.705379 1.463989 1.464452 1.369440 1.530678 1.582729 1.695330 1.770495 1.860595 1.810841 1.809722 1.767932 1.998625 1.636764 1.698015 1.711323 1.720169 2.025468 1.678756 2.026994 1.613932 2.121508 2.013169 2.271136 1.978171 1.657465 1.874354 2.118769 2.056753 1.941517 2.030476 2.180118 1.992445 2.025875 2.381692 2.375882 1.957572 2.014847 2.220948 2.068717 1.935518 2.188734 2.673079 1.830035 2.171491 2.001909 1.932649 1.641378 1.924737 2.077426 2.205057 2.288225 2.564702 3.041673 2.184228 2.294026 2.457452 2.179140 2.378683 1.907689 1.871290 2.314772 2.986336 2.557482 2.328873 2.471118 2.404838 2.328735 2.557449 2.780780 2.715792 2.675241 2.891078 2.784699 2.809039 2.803996 2.969370 2.955457 2.892677 2.850762 2.937303 2.971963 2.929905 2.911623 2.755442 2.938322 2.820324 2.915552 2.932839 2.896245 2.926393 2.739454 3.003817 3.006611 2.627896 2.780059 2.636309 2.809514 2.735340 2.604874 2.587762 2.751151 2.656807 2.600660 2.682792 2.662564 2.660768 2.665996 2.699203 2.751246 2.763261 2.763263 2.693297 2.787887 2.984108 2.851579 2.963280 2.889488 2.938261 2.849613 3.068305 3.098560 2.991943 3.973859 3.135807 3.745501 5.162621 5.151321 57.408676 57.405277 57.403232 57.400411 57.407838 57.409613 57.405803 57.408603 57.406970 57.399654 57.402983 57.378980 57.392472 57.383503 57.385075 57.396637 57.397790 57.400530 57.398061 57.382175 57.388270 80.072156 80.071995 105.844251 105.842039 1.069966244756D+03 PT22692.700S Sun Nov 5 13:19:19 2017 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 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 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 1.13227 0.85947 0.93574 0.93501 1.30503 1.04948 1.11235 0.50423 0.26504 0.37665 1.13239 0.85927 0.96225 0.85292 1.25527 1.08888 1.08151 0.41628 0.39887 0.22088 1.15920 0.83102 0.81936 0.70868 0.98383 1.13478 0.95355 0.13339 0.36352 0.02450 1.15954 0.83073 0.83900 0.79132 0.88374 1.16395 0.92207 0.05605 0.37989 0.08608 1.17437 0.81360 0.72962 0.68513 0.90085 0.86071 0.78973 0.10241 0.04774 -0.00295 1.17437 0.81414 0.73466 0.64299 0.76377 0.89189 0.96190 0.04511 0.14425 0.24455 1.17435 0.81416 0.73355 0.63558 0.80742 0.88434 0.93340 0.02420 0.15086 0.19362 1.17447 0.81387 0.78387 0.27567 0.87774 0.77698 0.85663 0.08943 0.14071 0.04439 1.17435 0.81381 0.75334 0.39142 0.83175 0.87434 0.89993 0.04735 -0.11374 -0.09234 1.17434 0.81378 0.74947 0.42097 0.84672 0.84011 0.92211 0.01926 0.04259 -0.17950 1.17435 0.81423 0.73382 0.61958 0.92434 0.91572 0.78221 0.14156 0.15324 0.05973 1.17436 0.81424 0.73396 0.61406 0.84984 0.89652 0.87551 0.12847 0.16292 0.06786 1.17425 0.81432 0.73395 0.70794 0.96949 0.95360 0.76272 0.21490 0.20369 0.08586 1.17433 0.81398 0.75119 0.54614 0.84425 0.88743 0.90523 0.17147 0.07337 0.21986 1.17434 0.81400 0.74942 0.53962 0.82979 0.85104 0.95260 0.13744 0.13124 0.23113 1.17434 0.81401 0.74993 0.54455 0.82803 0.91403 0.89307 0.12320 0.17068 0.18970 1.17435 0.81395 0.75231 0.56936 0.84386 0.87011 0.91582 0.17910 0.19808 0.05900 1.17423 0.81433 0.72808 0.66720 0.89854 0.90042 0.92202 0.17483 0.19228 0.22277 1.17423 0.81432 0.72839 0.66902 0.92069 0.92752 0.87218 0.22070 0.23442 0.12930 1.17438 0.81409 0.75506 0.51942 0.82755 0.90330 0.89202 0.12130 0.15274 0.07775 1.17437 0.81410 0.75381 0.51567 0.84198 0.85998 0.92320 0.20262 0.18722 -0.03399 1.17438 0.81410 0.75436 0.51840 0.83382 0.88914 0.89969 0.18308 0.00636 0.15980 1.17438 0.81407 0.75419 0.52224 0.82803 0.84959 0.94499 0.11640 0.08942 0.16681 1.17439 0.81413 0.75510 0.52747 0.83737 0.90131 0.88290 0.19000 0.12557 0.03990 1.17439 0.81412 0.75577 0.52536 0.83674 0.85539 0.92812 0.16408 0.15687 0.03322 0.50994 0.25388 0.50490 0.24549 0.51417 0.26065 0.51651 0.27567 0.51370 0.26902 0.51522 0.29158 0.51464 0.28311 0.51563 0.29475 0.51278 0.26238 0.51429 0.27058 0.50927 0.21125 0.51638 0.22981 0.51623 0.21846 0.51315 0.20450 0.50406 0.19849 0.48635 0.15854 0.51692 0.27450 0.51044 0.25653 0.51401 0.27208 0.51732 0.27433 0.51042 0.25592 0.51413 0.27233 0.51934 0.25075 0.52003 0.25275 0.51986 0.25105 0.51969 0.25137 0.51959 0.24938 0.51992 0.24985 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 O O N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.475255 -0.268525 -0.111844 -0.112380 -0.101200 -0.417617 -0.351484 0.166240 0.419783 0.350140 -0.318781 -0.317721 -0.620726 -0.387267 -0.410620 -0.401531 -0.375920 -0.694689 -0.690774 -0.237601 -0.238965 -0.233126 -0.260101 -0.248131 -0.244060 0.236181 0.249618 0.225185 0.207818 0.217272 0.193196 0.202255 0.189620 0.224840 0.215131 0.279484 0.253812 0.265313 0.282348 0.297456 0.355118 0.208580 0.233030 0.213916 0.208346 0.233660 0.213544 0.229913 0.227226 0.229084 0.228945 0.231031 0.230232 0.00000 -9.98423 -9.92263 -9.92130 -9.92032 -9.91491 -9.91443 -9.91422 -9.90889 -9.90782 -9.90694 -9.90668 -9.90651 -9.90271 -9.90079 -9.90020 -9.89988 -9.89850 -9.89631 -9.88036 -9.87519 -0.95616 -0.93665 -0.85058 -0.82713 -0.78232 -0.76933 -0.71552 -0.68587 -0.67986 -0.67525 -0.67091 -0.66735 -0.64521 -0.64046 -0.61324 -0.57314 -0.55316 -0.55212 -0.54008 -0.53689 -0.52287 -0.50117 -0.48913 -0.47998 -0.46570 -0.45745 -0.43300 -0.42645 -0.42386 -0.41333 -0.40634 -0.39903 -0.39424 -0.39374 -0.38906 -0.38403 -0.38279 -0.37458 -0.37198 -0.37069 -0.36545 -0.35105 -0.34564 -0.34348 -0.33712 -0.32716 -0.32693 -0.32218 -0.31640 -0.31607 -0.31085 -0.30842 -0.30489 -0.30202 -0.29860 -0.29198 -0.28762 -0.28424 -0.28109 -0.25132 -0.23091 -0.22760 -0.21910 -0.21068 -0.20384 -0.19317 -0.15456 -0.04978 -0.04194 -0.03705 -0.02594 -0.02268 0.04771 0.07732 0.08062 0.08451 0.08845 0.09103 0.09451 0.09672 0.10524 0.10668 0.11264 0.11561 0.12149 0.12755 0.12852 0.13078 0.13586 0.13850 0.13919 0.14483 0.14797 0.15230 0.15574 0.15771 0.16558 0.17014 0.17374 0.17596 0.17982 0.18209 0.18643 0.18897 0.19035 0.19352 0.19516 0.19920 0.20797 0.21128 0.21213 0.22109 0.22516 0.22878 0.23501 0.23862 0.24018 0.25149 0.25483 0.25826 0.26574 0.27049 0.27327 0.28023 0.28385 0.28646 0.29087 0.29780 0.30218 0.30780 0.30836 0.30968 0.31139 0.32536 0.33044 0.34240 0.34479 0.34602 0.34853 0.35482 0.35813 0.36349 0.36538 0.36978 0.37700 0.38377 0.38538 0.38882 0.39687 0.40785 0.40847 0.40945 0.41891 0.42034 0.42518 0.42657 0.42831 0.43407 0.44167 0.44683 0.45223 0.45585 0.46712 0.47354 0.47630 0.48385 0.49037 0.49508 0.50050 0.50908 0.51407 0.52519 0.53191 0.54274 0.56778 0.57091 0.57835 0.58747 0.60037 0.60424 0.61942 0.62602 0.62808 0.63173 0.64472 0.65946 0.66454 0.68283 0.70274 0.70971 0.71932 0.72864 0.73356 0.75117 0.78237 0.78855 0.80566 0.82313 0.84689 0.85650 0.87916 0.88371 0.89221 0.89870 0.91357 0.91506 0.92309 0.92845 0.93371 0.94460 0.94590 0.96005 0.96595 0.97704 0.98881 0.99976 1.00706 1.01719 1.02422 1.03667 1.04911 1.05345 1.06108 1.07467 1.08031 1.08935 1.09731 1.09961 1.11320 1.12591 1.13235 1.14995 1.15112 1.16069 1.17452 1.18445 1.20082 1.21843 1.23171 1.23796 1.25160 1.25942 1.29749 1.33627 1.35292 1.36530 1.37438 1.38425 1.40693 1.43023 1.50200 1.52132 1.53896 1.58650 1.77285 1.81545 22.29921 22.39160 22.50127 22.51557 22.54016 22.55013 22.55757 22.56224 22.56551 22.57760 22.59576 22.63639 22.64344 22.65082 22.66272 22.68294 22.69490 22.70934 22.71946 22.77322 22.80435 31.53974 31.54953 41.55403 41.59461 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 -18.77866 -18.73035 -14.03361 -13.98051 -9.99609 -9.98423 -9.92263 -9.92130 -9.92032 -9.91491 -9.91443 -9.91422 -9.90889 -9.90782 -9.90694 -9.90668 -9.90651 -9.90271 -9.90079 -9.90020 -9.89988 -9.89850 -9.89631 -9.88036 -9.87519 -0.95616 -0.93665 -0.85058 -0.82713 -0.78232 -0.76933 -0.71552 -0.68587 -0.67986 -0.67525 -0.67091 -0.66735 -0.64521 -0.64046 -0.61324 -0.57314 -0.55316 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2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 1 1 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 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0.50935 0.26598 0.50939 0.28286 0.51282 0.28162 0.50909 0.26268 0.50950 0.28402 0.51615 0.25703 0.51647 0.26112 0.51614 0.25916 0.51637 0.25975 0.51590 0.25635 0.51617 0.25718 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 O O N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.477278 -0.265503 -0.103925 -0.103281 -0.111525 -0.407168 -0.349763 0.150878 0.399215 0.384070 -0.336444 -0.327652 -0.664007 -0.357620 -0.423001 -0.375255 -0.322768 -0.673847 -0.672976 -0.248544 -0.228929 -0.225559 -0.258180 -0.245703 -0.242862 0.230068 0.247642 0.233873 0.193858 0.237339 0.190035 0.206275 0.188161 0.222263 0.242039 0.305754 0.235411 0.255618 0.268806 0.243595 0.357620 0.204388 0.224668 0.207742 0.205570 0.228225 0.206484 0.226817 0.222411 0.224696 0.223876 0.227747 0.226646 0.00000 1.75617535e-01 9.86254346e-02 -8.11305197e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4464 0.2507 -2.0621 2.1247 -143.5131 -141.6406 -145.3673 -1.8114 -1.7676 2.1736 -0.0061 1.8664 -1.8603 -1.8114 -1.7676 2.1736 -40.3865 68.8651 -28.2051 -69.2648 2.0002 -34.5173 -46.2147 24.7459 -19.2060 14.7768 -10389.9099 -2157.8189 -2423.7123 -485.6098 265.2422 -375.6884 591.5434 102.3457 532.5095 -2023.0741 -2064.4631 -810.3209 100.6235 26.3053 -92.4092 0 -1075.5275565 4.093E-9 4.682E-5 -0.0045384,1.387613,-1.3830745,-1.3467096,-1.3141441,1.6160531 C01 [X(C21H28N2O2)] 0.1756175 0.0986254 -0.8113052 @ 0.000021160 -0.000010369 -0.000031106 0.000074747 -0.000069574 0.000169046 -0.000068583 -0.000092044 0.000109853 -0.000028262 0.000027884 -0.000014386 0.000045492 0.000110035 0.000094185 0.000077473 0.000086450 0.000013914 0.000038569 -0.000031914 0.000027903 -0.000031012 0.000096567 -0.000356191 -0.000094697 -0.000166000 -0.000096170 0.000057475 0.000091884 0.000049180 0.000019268 -0.000029781 -0.000036002 -0.000009593 -0.000002258 0.000010449 0.000039278 -0.000049110 0.000002216 0.000038712 0.000035141 0.000010785 -0.000073357 -0.000062659 -0.000039983 0.000001278 0.000012924 0.000025610 -0.000044450 0.000036889 0.000041145 -0.000005580 0.000008670 0.000004395 -0.000034011 -0.000003358 0.000024204 0.000004536 0.000014838 0.000023380 -0.000005290 0.000008798 -0.000014732 -0.000002978 0.000019809 0.000001619 -0.000014962 -0.000024056 -0.000013786 -0.000005938 -0.000006085 -0.000013072 0.000009113 -0.000009043 0.000003326 -0.000025657 -0.000016360 0.000008273 -0.000004482 -0.000010932 -0.000002007 0.000004377 0.000019981 -0.000001789 -0.000008052 -0.000020044 -0.000003586 -0.000013509 0.000012111 -0.000000976 -0.000003688 -0.000020595 0.000006147 -0.000007896 0.000012672 -0.000016095 0.000003788 -0.000009732 0.000002598 -0.000000587 0.000007509 0.000003152 -0.000020811 0.000013987 -0.000006861 0.000004214 0.000030132 0.000014033 -0.000012504 -0.000012486 0.000021999 0.000036411 0.000017153 0.000004967 -0.000004489 -0.000004942 -0.000007294 0.000013740 -0.000033335 -0.000020043 0.000006285 0.000016271 -0.000017915 -0.000002437 0.000008115 0.000031292 0.000002421 -0.000004554 0.000006892 -0.000004578 -0.000004798 -0.000001628 0.000021527 0.000013709 -0.000005873 0.000007908 -0.000004251 -0.000004756 0.000006832 -0.000008823 0.000008562 0.000000075 0.000003044 -0.000004247 0.000000852 -0.000004339 -0.000006205 0.000001659 -0.000003840 -0.000000160 -0.000009001 -0.000000731 0.000000616 0.000005068 0.000001547 -0.000005038 -0.000005852 0.000009894 0.000000155 312.23689999999976 AuxInfo=1/0/N:18,19,13,11,12,24,25,20,22,21,23,14,16,15,17,6,7,9,10,8,5,3,4,2,1/E:(1,2)(4,5)(6,7)(8,9,10,11)(12,13,14,15)(18,19)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,24.1/rA:53OO1NNCCCC3C3C3CCCC3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s3;s4s6;s2s3s5;s5;s5;s4;s4;s3;s9;s10;s9;s10;s11;s12;s14;s15;s16;s17;s20s22;s21s23;s6;s6;s7;s7;s11;s11;s12;s12;s13;s13;s13;s14;s15;s16;s17;s1;s18;s18;s18;s19;s19;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000200226 EM64L-G09RevD.01 5-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C21H28N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 312.23689999999976 0 1 AuxInfo=1/0/N:18,19,13,11,12,24,25,20,22,21,23,14,16,15,17,6,7,9,10,8,5,3,4,2,1/E:(1,2)(4,5)(6,7)(8,9,10,11)(12,13,14,15)(18,19)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,24.1/rA:53OO1NNCCCC3C3C3CCCC3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s3;s4s6;s2s3s5;s5;s5;s4;s4;s3;s9;s10;s9;s10;s11;s12;s14;s15;s16;s17;s20s22;s21s23;s6;s6;s7;s7;s11;s11;s12;s12;s13;s13;s13;s14;s15;s16;s17;s1;s18;s18;s18;s19;s19;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15065.inp" -scrdir="/scratch/" chk=000200226-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 000200226 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000452 0.000076 0.075129 0.023755 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.161053e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2197.4746423130 306 712 306 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 53 53 53 1.00e+00 60 F C21H28N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.23689999999976 AuxInfo=1/0/N:18,19,13,11,12,24,25,20,22,21,23,14,16,15,17,6,7,9,10,8,5,3,4,2,1/E:(1,2)(4,5)(6,7)(8,9,10,11)(12,13,14,15)(18,19)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,24.1/rA:53OO1NNCCCC3C3C3CCCC3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s3;s4s6;s2s3s5;s5;s5;s4;s4;s3;s9;s10;s9;s10;s11;s12;s14;s15;s16;s17;s20s22;s21s23;s6;s6;s7;s7;s11;s11;s12;s12;s13;s13;s13;s14;s15;s16;s17;s1;s18;s18;s18;s19;s19;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3150200 0.1190323 0.1002000 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= 107562 LenC2= 17931 LenP2D= 54558. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 8.73D-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= 291 291 291 291 292 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1075.03663484128 -1075.19343140634 -0.156796565058 -1075.28381338888 -0.090381982545 -1074.37277298137 0.911040407513 -1075.44854389801 -1.075770916640 -1075.51924309362 -0.070699195611 -1075.52696665780 -0.007723564182 -1075.52731928363 -0.000352625831 -1075.52743998777 -0.000120704141 -1075.52746099604 -0.000021008267 -1075.52756908249 -0.000108086454 -1075.52757346146 -0.000004378969 -1075.52756954763 0.000003913839 -1075.52757542028 -0.000005872650 -1075.52757572709 -0.000000306817 -1075.52757573170 -0.000000004609 -1075.52757573221 -0.000000000513 -1075.52757573221 0.000000000003 -1075.52757573225 -0.000000000036 -1075.52757573 19 1.069965952845e+03 -6.898502411797e+03 2.555534240906e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 303748 IEndB= 303748 NGot= 939524096 MDV= 939330931 LenX= 939330931 LenY= 939236854 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 53. Will process 54 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523256 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= 710000000 NMat= 162 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 162 NMatS0= 162 NMatT0= 0 NMatD0= 162 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 1.97D-14 1.00D-09 XBig12= 4.09D+02 8.31D+00. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 1.97D-14 1.00D-09 XBig12= 1.51D+02 4.04D+00. 159 vectors produced by pass 2 Test12= 1.97D-14 1.00D-09 XBig12= 3.45D-01 5.13D-02. 159 vectors produced by pass 3 Test12= 1.97D-14 1.00D-09 XBig12= 1.06D-04 7.30D-04. 90 vectors produced by pass 4 Test12= 1.97D-14 1.00D-09 XBig12= 2.39D-08 1.21D-05. 4 vectors produced by pass 5 Test12= 1.97D-14 1.00D-09 XBig12= 3.07D-12 1.14D-07. 3 vectors produced by pass 6 Test12= 1.97D-14 1.00D-09 XBig12= 1.48D-15 3.63D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 733 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 244.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 259.605 5.339 257.210 -9.776 4.899 215.836 381.428 4.516 456.859 -42.071 26.429 443.517 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9546S Sun Nov 5 13:59:24 2017 -18.77866 -18.73034 -14.03361 -13.98051 -9.99608 -9.98424 -9.92263 -9.92131 -9.92034 -9.91491 -9.91443 -9.91425 -9.90889 -9.90781 -9.90694 -9.90668 -9.90651 -9.90272 -9.90080 -9.90021 -9.89989 -9.89851 -9.89632 -9.88036 -9.87518 -0.95615 -0.93665 -0.85058 -0.82713 -0.78233 -0.76933 -0.71552 -0.68586 -0.67985 -0.67525 -0.67091 -0.66735 -0.64521 -0.64046 -0.61324 -0.57314 -0.55316 -0.55212 -0.54008 -0.53690 -0.52287 -0.50117 -0.48913 -0.47998 -0.46570 -0.45745 -0.43300 -0.42645 -0.42386 -0.41333 -0.40634 -0.39903 -0.39424 -0.39375 -0.38905 -0.38403 -0.38278 -0.37459 -0.37198 -0.37069 -0.36546 -0.35104 -0.34564 -0.34348 -0.33712 -0.32717 -0.32693 -0.32218 -0.31640 -0.31607 -0.31084 -0.30843 -0.30489 -0.30202 -0.29860 -0.29198 -0.28762 -0.28424 -0.28108 -0.25132 -0.23092 -0.22760 -0.21911 -0.21069 -0.20384 -0.19317 -0.15457 -0.04979 -0.04195 -0.03706 -0.02594 -0.02269 0.04771 0.07731 0.08062 0.08452 0.08845 0.09103 0.09451 0.09672 0.10524 0.10668 0.11264 0.11560 0.12147 0.12756 0.12851 0.13077 0.13585 0.13850 0.13918 0.14481 0.14797 0.15230 0.15573 0.15772 0.16558 0.17014 0.17373 0.17596 0.17982 0.18208 0.18642 0.18895 0.19035 0.19352 0.19516 0.19919 0.20796 0.21127 0.21212 0.22109 0.22514 0.22878 0.23501 0.23860 0.24013 0.25145 0.25482 0.25824 0.26574 0.27047 0.27326 0.28021 0.28384 0.28644 0.29085 0.29779 0.30215 0.30779 0.30834 0.30961 0.31137 0.32535 0.33042 0.34239 0.34479 0.34598 0.34853 0.35480 0.35812 0.36346 0.36537 0.36976 0.37699 0.38377 0.38537 0.38882 0.39684 0.40785 0.40846 0.40944 0.41890 0.42031 0.42516 0.42653 0.42828 0.43405 0.44165 0.44679 0.45222 0.45587 0.46712 0.47356 0.47629 0.48385 0.49037 0.49507 0.50051 0.50908 0.51404 0.52516 0.53194 0.54271 0.56775 0.57093 0.57834 0.58752 0.60037 0.60422 0.61939 0.62602 0.62809 0.63171 0.64472 0.65946 0.66456 0.68289 0.70273 0.70970 0.71931 0.72862 0.73358 0.75112 0.78232 0.78854 0.80564 0.82313 0.84690 0.85652 0.87916 0.88371 0.89220 0.89870 0.91357 0.91506 0.92309 0.92844 0.93371 0.94459 0.94588 0.96006 0.96594 0.97705 0.98881 0.99976 1.00706 1.01721 1.02416 1.03666 1.04910 1.05343 1.06108 1.07465 1.08030 1.08936 1.09730 1.09960 1.11319 1.12589 1.13233 1.14995 1.15111 1.16067 1.17451 1.18444 1.20082 1.21842 1.23171 1.23795 1.25160 1.25941 1.29747 1.33628 1.35289 1.36527 1.37437 1.38424 1.40692 1.43023 1.50198 1.52132 1.53896 1.58649 1.77285 1.81548 22.29920 22.39159 22.50128 22.51558 22.54016 22.55013 22.55757 22.56224 22.56550 22.57760 22.59576 22.63639 22.64343 22.65082 22.66273 22.68293 22.69489 22.70933 22.71945 22.77322 22.80433 31.53975 31.54953 41.55404 41.59462 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 O O N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.477320 -0.265457 -0.104132 -0.103310 -0.111400 -0.407033 -0.349893 0.151071 0.398776 0.383719 -0.336322 -0.327626 -0.664143 -0.357610 -0.422888 -0.375142 -0.322586 -0.673807 -0.672986 -0.248497 -0.228861 -0.225485 -0.258201 -0.245766 -0.242840 0.230018 0.247641 0.233849 0.193914 0.237314 0.189988 0.206275 0.188143 0.222332 0.242104 0.305766 0.235532 0.255613 0.268796 0.243622 0.357625 0.204387 0.224653 0.207722 0.205576 0.228216 0.206494 0.226810 0.222362 0.224668 0.223903 0.227783 0.226634 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 O O N N C C C C C C C C C C C C C C C C C C C C C -0.119695 -0.265457 -0.104132 -0.103310 -0.111400 0.070625 0.077870 0.151071 0.398776 0.383719 0.090980 0.066792 0.106059 -0.122078 -0.167275 -0.106347 -0.078964 -0.037044 -0.032699 -0.021687 -0.006499 -0.000817 -0.034298 -0.017983 -0.016206 0.00000 -2.28193882e-01 -6.62639171e-01 -4.55691854e-01 2.59604593e+02 5.33866747e+00 2.57210438e+02 -9.77617688e+00 4.89928397e+00 2.15836219e+02 -11.8912 -3.6787 -0.0007 -0.0003 0.0010 4.8899 13.3714 18.1808 26.0156 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.7019 17.7487 25.8228 36.6723 49.9420 61.9333 66.1815 69.9232 72.6886 79.3813 98.7026 135.5093 160.5725 167.3702 176.2747 204.9865 211.1534 232.8727 250.7905 257.8630 266.4109 283.5502 288.4355 295.1212 316.3551 347.4327 364.2941 390.3819 395.8848 401.6607 406.6434 421.1730 443.2869 447.8652 467.3710 475.3483 534.6749 547.5647 614.2384 616.0116 617.5502 643.6429 679.3504 699.4338 710.7357 714.6930 739.8338 751.6892 769.7842 779.2044 793.9908 801.0679 846.6752 857.2674 860.1503 884.6171 913.0982 921.3690 931.9108 967.5384 973.4334 981.8705 988.6080 989.4473 989.6667 992.4718 994.7790 997.5684 1027.5931 1031.6648 1034.0001 1049.7140 1072.0993 1077.2998 1082.3246 1084.1047 1092.8879 1100.9490 1119.8787 1130.9557 1151.3247 1158.2335 1172.2386 1173.0999 1189.5348 1194.6371 1197.3223 1205.7093 1219.9663 1260.2373 1280.2735 1290.6195 1292.8945 1301.2011 1318.3201 1323.3258 1329.1347 1362.0516 1373.2643 1376.6381 1380.1671 1382.8586 1384.2363 1385.7216 1387.0222 1430.2216 1437.1517 1440.7615 1442.3859 1461.5679 1463.5293 1472.3342 1476.5703 1479.3516 1479.8121 1481.3602 1481.9517 1488.1196 1490.9867 1494.1892 1562.2738 1588.9527 1593.3318 1607.7242 1612.0732 2853.9370 2866.6191 2908.0730 2976.5621 2980.1274 2980.8139 3023.3670 3029.2283 3032.6664 3034.0272 3054.6387 3071.6025 3073.7411 3088.6897 3090.0895 3093.9129 3120.3973 3122.1005 3128.6753 3133.4076 3140.5220 3141.6540 3147.8904 3157.9526 3160.5254 3170.2833 3185.8026 3554.6779 3.3644 4.2203 4.2742 3.6937 4.7324 4.5976 3.2884 3.9110 2.9336 2.4610 3.4290 2.7252 1.4008 2.7051 1.9511 2.3731 1.3340 2.5187 3.9461 2.6970 3.3307 3.0935 2.1905 2.9742 3.4954 2.7616 4.0864 2.1425 2.7181 2.7740 3.1038 2.0908 3.6947 3.1871 2.8190 3.4100 3.7368 3.9044 5.9492 6.3566 5.6493 5.8689 6.0922 1.8551 1.8333 6.5419 2.2816 1.7918 2.0399 1.2637 1.1356 1.2848 1.2536 1.8242 2.0557 2.9410 1.9784 1.5649 1.5860 4.5512 1.4246 1.4022 4.4625 5.1892 2.5148 1.7791 2.2986 1.3814 2.2091 2.2539 2.7171 1.9375 2.6830 1.8445 1.5871 2.1570 1.7737 1.7289 1.3241 1.8799 2.0198 1.9933 1.0575 1.0601 1.2327 2.8506 1.1335 2.3602 2.9135 1.7925 1.1628 1.2160 1.7157 1.2575 1.3645 1.3198 1.3094 1.3275 1.3265 6.4663 1.5128 4.5885 1.9917 1.4838 1.2499 2.1823 2.2178 1.1417 1.2180 1.0559 1.0564 1.0541 1.8655 1.2828 1.0473 1.0718 2.0733 1.0721 1.0793 1.0620 5.7351 6.2356 6.2806 6.0827 6.0416 1.0720 1.0714 1.0691 1.0382 1.0357 1.0356 1.0602 1.0867 1.0886 1.0905 1.1006 1.0984 1.0980 1.1003 1.1002 1.1053 1.0855 1.0846 1.0877 1.0890 1.0966 1.0935 1.0934 1.0969 1.0991 1.0979 1.0947 1.0658 0.0002 0.0008 0.0017 0.0029 0.0070 0.0104 0.0085 0.0113 0.0091 0.0091 0.0197 0.0295 0.0213 0.0446 0.0357 0.0588 0.0350 0.0805 0.1462 0.1057 0.1393 0.1465 0.1074 0.1526 0.2061 0.1964 0.3195 0.1924 0.2510 0.2637 0.3024 0.2185 0.4278 0.3767 0.3628 0.4540 0.6294 0.6897 1.3224 1.4212 1.2694 1.4325 1.6566 0.5347 0.5456 1.9688 0.7358 0.5965 0.7122 0.4521 0.4218 0.4858 0.5295 0.7899 0.8961 1.3560 0.9719 0.7827 0.8115 2.5102 0.7953 0.7965 2.5697 2.9932 1.4512 1.0325 1.3402 0.8099 1.3744 1.4134 1.7116 1.2579 1.8170 1.2613 1.0954 1.4937 1.2482 1.2347 0.9784 1.4167 1.5774 1.5755 0.8562 0.8595 1.0277 2.3969 0.9574 2.0216 2.5548 1.6773 1.1230 1.1934 1.6897 1.2544 1.3973 1.3618 1.3629 1.4510 1.4739 7.2201 1.6978 5.1698 2.2485 1.6787 1.4168 2.6301 2.6988 1.3963 1.4930 1.3290 1.3332 1.3463 2.3963 1.6540 1.3512 1.3857 2.6827 1.3988 1.4136 1.3970 8.2472 9.2758 9.3943 9.2634 9.2507 5.1442 5.1872 5.3272 5.4197 5.4195 5.4216 5.7098 5.8751 5.8989 5.9143 6.0507 6.1058 6.1123 6.1847 6.1897 6.2339 6.2275 6.2291 6.2732 6.2994 6.3722 6.3588 6.3839 6.4451 6.4687 6.5017 6.5464 7.9345 0.0947 0.1914 0.0142 0.3913 0.4821 2.4594 0.2440 0.8436 0.1380 0.4471 0.8877 1.2083 0.0715 1.6777 2.3931 1.4126 0.0727 0.4725 0.4663 1.7175 1.4612 2.7726 2.4439 6.2402 3.5202 34.1412 1.9506 79.5099 18.4503 3.0681 8.9437 82.3235 3.1454 16.2733 3.9456 2.9898 10.3195 13.6118 6.3400 0.1280 17.2764 38.3496 4.1207 29.4837 93.9991 2.0455 7.7747 37.7871 51.1375 6.4245 4.3614 5.1365 1.5444 5.7540 11.5952 21.6911 1.4609 6.4758 2.9091 34.5049 0.9580 0.0184 12.1136 0.7636 6.4198 7.5447 13.9352 2.4226 8.2754 1.6906 11.6448 40.2766 32.0218 22.5367 0.6824 2.3625 3.0453 14.3527 3.6500 42.3590 19.0479 70.5880 0.4564 0.6985 1.7418 2.1234 2.2011 23.3032 35.4955 32.9307 19.6540 12.3600 25.6954 24.2482 4.3045 12.1900 1.5978 4.1056 4.7721 1.7311 12.0102 7.9355 48.4192 5.0642 23.2201 4.3576 25.8500 6.8115 8.6002 4.0787 2.5227 3.2569 32.9101 20.5443 4.8643 9.9505 18.2949 10.3360 11.2074 28.8313 214.7460 10.5395 0.6301 8.4565 2.8977 58.4135 129.4470 69.7610 46.4625 38.9096 29.8490 30.0433 3.2679 19.3360 22.7613 38.8247 43.2792 80.3584 41.1294 42.4403 14.0160 5.5590 0.2621 3.0287 12.6818 0.1506 31.4276 22.9556 20.6987 39.1405 12.2055 4.3016 10.0216 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.03 0.00 -0.03 -0.01 -0.03 0.01 -0.02 0.01 0.02 0.00 -0.02 -0.01 0.00 0.00 0.00 -0.03 0.00 -0.01 -0.08 -0.03 -0.01 -0.01 -0.01 0.00 0.00 -0.02 -0.02 0.00 0.03 0.07 0.06 -0.14 -0.02 -0.06 0.04 0.02 -0.02 0.00 0.01 -0.03 -0.02 -0.01 0.03 0.04 0.01 0.01 -0.03 -0.03 -0.02 0.04 0.09 0.21 -0.13 -0.06 -0.07 0.21 0.01 -0.03 -0.04 -0.02 0.03 0.07 0.01 0.01 -0.05 -0.04 -0.01 0.07 0.02 -0.01 -0.06 -0.03 0.01 0.08 0.02 -0.03 0.03 -0.01 0.00 -0.03 0.00 -0.13 -0.11 -0.05 -0.14 0.03 0.08 0.06 -0.17 0.09 0.00 -0.22 0.01 0.01 0.01 -0.04 -0.17 -0.02 0.02 -0.04 0.02 0.04 -0.01 0.00 0.01 -0.01 -0.01 0.01 -0.04 -0.01 0.00 0.04 0.03 0.00 0.03 -0.03 -0.04 -0.03 0.03 0.00 0.03 0.01 0.08 0.22 -0.10 0.08 0.28 -0.06 0.14 0.26 -0.23 -0.09 -0.15 0.25 -0.05 0.04 0.27 -0.08 -0.12 0.24 0.02 -0.05 -0.04 -0.01 0.05 0.08 0.02 0.02 -0.06 -0.05 -0.03 0.08 0.02 -0.02 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