Gaussian 09 GINC-KIMIK2024 CBGUSER 000283208 EM64L-G09RevD.01 30-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 328.2808999999998 0 1 AuxInfo=1/0/N:18,19,27,24,14,16,15,17,25,26,20,21,7,9,8,10,22,23,12,13,4,5,11,6,3,2,1/E:(1,2)(5,6,7,8)(9,10)(11,12)(13,14,15,16)(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:49NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s3;s3;s1;s4;s5;s4;s5;s2;s6;s6;s7;s8;s9;s10;s14s16;s15s17;s12;s13;s11;s11;s20s21;s22;s23;s25s26;s3;s2;s7;s8;s9;s10;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27481.inp" -scrdir="/scratch/" chk=000283208.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 000283208 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 21 21 22 22 23 23 24 25 25 26 26 27 2 3 6 11 29 4 5 28 7 9 8 10 12 13 14 30 15 31 16 32 17 33 22 23 20 34 21 35 18 36 19 37 18 38 19 39 40 41 24 42 24 43 25 44 26 45 46 27 47 27 48 49 1.4233 1.512 1.4453 1.4421 1.0347 1.5215 1.5226 1.1364 1.4034 1.4025 1.4015 1.405 1.4117 1.4109 1.3978 1.0883 1.3986 1.0909 1.3971 1.0925 1.3965 1.0896 1.4096 1.4078 1.3936 1.0916 1.3959 1.0879 1.398 1.0884 1.3971 1.0891 1.3986 1.0888 1.3987 1.0889 1.0879 1.0878 1.3984 1.09 1.3975 1.0904 1.3964 1.0862 1.3938 1.0915 1.0865 1.3975 1.0893 1.4003 1.0897 1.0866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 1 11 1 1 1 4 4 5 3 3 7 3 3 8 1 1 12 4 4 14 5 5 15 4 4 16 5 5 17 2 2 22 6 6 20 6 6 21 7 7 18 8 8 19 9 9 18 10 10 19 14 14 16 15 15 17 12 12 24 13 13 24 11 11 25 11 11 26 20 20 21 22 22 27 23 23 27 25 25 26 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 3 6 6 11 29 29 4 5 28 5 28 28 7 9 9 8 10 10 12 13 13 14 30 30 15 31 31 16 32 32 17 33 33 22 23 23 20 34 34 21 35 35 18 36 36 19 37 37 18 38 38 19 39 39 16 40 40 17 41 41 24 42 42 24 43 43 25 44 44 26 45 45 21 46 46 27 47 47 27 48 48 26 49 49 110.2285 116.9664 117.7493 114.566 113.3761 113.3792 107.193 114.7036 106.3989 114.5837 107.7161 105.7409 118.5454 121.9497 119.5037 121.3229 119.5339 119.0601 120.1815 120.5335 119.0155 120.1582 120.3755 119.4655 120.3757 120.5088 119.1154 120.1457 119.708 120.1426 120.4223 120.517 119.0573 117.733 121.6828 120.3255 120.2614 120.16 119.5746 119.9263 121.4379 118.6017 120.1776 119.8073 120.0147 120.3229 119.6591 120.018 120.2336 119.7415 120.0243 120.2509 119.7913 119.9574 119.7801 120.1153 120.1042 119.5557 120.2535 120.1903 120.6079 119.5209 119.8711 120.8799 119.3122 119.8077 119.3087 120.8844 119.8001 119.37 119.8652 120.763 119.3066 120.3293 120.3631 120.606 119.4906 119.903 120.6486 119.5499 119.8015 119.7365 120.1888 120.0746 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 6 6 2 2 2 6 6 6 2 2 3 3 1 1 29 29 1 1 5 5 28 28 1 1 4 4 28 28 3 3 9 9 3 3 7 7 3 3 10 10 3 3 8 8 1 1 13 13 1 1 12 12 4 4 30 30 5 5 31 31 4 4 32 32 5 5 33 33 2 2 23 23 2 2 22 22 6 6 34 34 6 6 35 35 7 7 36 36 8 8 37 37 9 9 38 38 10 10 39 39 12 12 42 42 13 13 43 43 11 11 44 44 11 11 45 45 22 22 47 47 23 23 48 48 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 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 25 25 25 25 26 26 26 26 2 2 2 2 3 3 3 3 3 3 6 6 6 6 11 11 11 11 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 22 22 22 22 23 23 23 23 20 20 20 20 21 21 21 21 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 11 29 11 29 4 5 28 4 5 28 12 13 12 13 22 23 22 23 7 9 7 9 7 9 8 10 8 10 8 10 14 30 14 30 16 32 16 32 15 31 15 31 17 33 17 33 20 34 20 34 21 35 21 35 18 36 18 36 19 37 19 37 18 38 18 38 19 39 19 39 25 44 25 44 26 45 26 45 24 42 24 42 24 43 24 43 16 40 16 40 17 41 17 41 14 40 14 40 15 41 15 41 21 46 21 46 20 46 20 46 27 47 27 47 27 48 27 48 26 49 26 49 25 49 25 49 131.5331 -96.1749 -90.3742 41.9178 -77.576 50.8637 167.3934 144.6971 -86.8632 29.6666 -160.7077 25.3145 -25.7943 160.2278 154.0848 -31.7427 21.7942 -164.0333 -109.2149 70.3795 122.2762 -58.1294 4.9324 -175.4732 -139.0138 44.3322 -14.385 168.961 104.0798 -72.5742 179.9779 0.3098 0.3733 -179.2948 -179.7809 -0.4737 -0.1902 179.117 -177.8306 2.0443 -1.1611 178.7138 177.9958 -1.3236 1.2657 -178.0537 -174.0379 5.2361 0.0308 179.3048 174.0981 -3.7489 0.0507 -177.7963 -0.2586 179.9415 179.4125 -0.3874 0.3185 -179.6927 -179.5581 0.4306 -0.1085 179.5996 -179.4127 0.2955 -0.5265 179.7266 178.8028 -0.9442 173.4619 -5.5944 -0.7932 -179.8496 -173.6476 5.8768 0.3762 179.9005 -0.353 179.7249 -179.6312 0.4467 0.189 -179.6401 178.0968 -1.7324 -0.0415 -179.8485 179.7581 -0.049 0.4351 -179.7979 -179.5536 0.2134 0.2251 -179.9679 -179.4822 0.3248 -0.3308 179.902 179.4157 -0.3515 0.587 -179.7751 -179.4912 0.1467 -0.5057 179.8565 179.3226 -0.3151 0.7872 -179.4587 179.854 -0.3919 0.054 179.938 -179.466 0.418 -0.3646 179.6549 179.8823 -0.0982 -0.0624 179.9181 -179.9461 0.0344 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 272 294 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 21321 NPrTT= 109444 LenC2= 18796 LenP2D= 58463. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 7.05D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 Using GEDIIS/GDIIS optimizer. local minimum Step number 37 out of a maximum of 272 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00084 0.00152 0.00520 0.00584 0.00648 0.01103 0.01286 0.01536 0.01676 0.01705 0.01893 0.01946 0.01967 0.02030 0.02049 0.02054 0.02064 0.02071 0.02086 0.02092 0.02097 0.02099 0.02102 0.02106 0.02112 0.02114 0.02115 0.02116 0.02116 0.02118 0.02119 0.02121 0.02126 0.02128 0.02131 0.02135 0.02140 0.02145 0.02156 0.02170 0.02226 0.02300 0.02346 0.03138 0.05244 0.06618 0.07146 0.13484 0.14744 0.15504 0.15686 0.15965 0.15979 0.15989 0.15998 0.15999 0.16000 0.16001 0.16002 0.16003 0.16005 0.16007 0.16012 0.16015 0.16023 0.16081 0.16138 0.16159 0.18664 0.21081 0.21590 0.21871 0.21929 0.21966 0.22002 0.22006 0.22029 0.22069 0.23097 0.23396 0.23571 0.23646 0.23683 0.24452 0.24533 0.25602 0.26685 0.28094 0.30408 0.31242 0.34034 0.34224 0.34467 0.34623 0.34725 0.34762 0.34778 0.34810 0.34861 0.34895 0.34901 0.34939 0.34950 0.34979 0.35015 0.35059 0.35061 0.35089 0.35179 0.35212 0.35249 0.35862 0.38754 0.39504 0.40159 0.40586 0.41456 0.41502 0.41717 0.41796 0.42042 0.42262 0.42909 0.43445 0.44008 0.44792 0.44951 0.45198 0.45346 0.45439 0.45688 0.45879 0.45975 0.46047 0.46085 0.46219 0.46453 0.46631 0.50602 0.51563 0.56490 RFO step: Lambda=-6.62366736D-09. 1 2 3 0.00317427 0.00000290 0.00000000 0.00000145 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 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 2.63861 2.82296 2.69576 2.66555 1.93566 2.89997 2.91812 2.09280 2.67658 2.67553 2.68290 2.67596 2.69475 2.69375 2.66870 2.07442 2.66669 2.07208 2.66773 2.07044 2.67244 2.07030 2.68894 2.68351 2.66718 2.06682 2.66289 2.06539 2.67163 2.07066 2.67441 2.07098 2.67237 2.07063 2.66880 2.07096 2.07082 2.07055 2.66978 2.07157 2.67315 2.07147 2.66421 2.07454 2.66436 2.06707 2.06901 2.67446 2.07176 2.67350 2.07159 2.06922 2.04160 2.07100 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-0.00001 -0.00003 0.00006 -0.00005 0.00001 -0.00010 -0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00003 0.00003 0.00003 0.00003 0.00000 -0.00001 0.00002 0.00002 -0.00002 -0.00002 0.00003 0.00003 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00003 0.00000 -0.00001 -0.00003 0.00010 0.00008 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 0.00003 0.00002 2.63860 2.82298 2.69577 2.66554 1.93567 2.89995 2.91817 2.09275 2.67659 2.67556 2.68292 2.67599 2.69476 2.69375 2.66871 2.07443 2.66669 2.07206 2.66772 2.07043 2.67244 2.07031 2.68896 2.68350 2.66718 2.06683 2.66288 2.06539 2.67164 2.07067 2.67441 2.07099 2.67238 2.07063 2.66880 2.07096 2.07082 2.07055 2.66978 2.07157 2.67316 2.07147 2.66421 2.07455 2.66437 2.06707 2.06901 2.67447 2.07176 2.67350 2.07159 2.06922 2.04144 2.07095 2.13422 2.15359 2.05020 2.07610 1.93328 1.97338 1.83869 1.98357 1.84806 1.87529 2.08256 2.12594 2.07451 2.08845 2.12493 2.06884 2.12665 2.08957 2.06689 2.10853 2.08539 2.08926 2.10870 2.08387 2.09058 2.10402 2.08595 2.09321 2.10801 2.09213 2.08264 2.07243 2.12588 2.08477 2.10037 2.11373 2.06854 2.10275 2.08779 2.09257 2.09340 2.09318 2.09660 2.09817 2.09015 2.09487 2.09836 2.09073 2.09409 2.09911 2.08851 2.09552 2.08747 2.09770 2.09802 2.08349 2.09946 2.10023 2.11358 2.07457 2.09491 2.11256 2.07587 2.09472 2.09553 2.09187 2.09578 2.09027 2.08281 2.11010 2.07007 2.10608 2.10701 2.10679 2.08164 2.09476 2.11342 2.07784 2.09192 2.07558 2.10284 2.10476 1.82624 -1.40364 -1.59583 1.45748 -0.88551 1.36402 -2.87621 2.54750 -1.48616 0.55680 -2.83713 0.31780 0.00834 -3.11992 -3.13214 0.02490 0.09898 -3.02717 -1.59004 1.53164 2.44910 -0.71241 0.39475 -2.76676 -3.04151 0.14796 -0.81813 2.37134 1.22039 -1.87333 3.11760 -0.02051 -0.00467 3.14041 -3.10962 0.03434 0.01214 -3.12708 -3.09914 0.05215 -0.00388 -3.13578 3.10424 -0.00678 0.01000 -3.10101 -3.10990 0.06771 0.01852 -3.08705 3.11740 -0.01077 -0.01131 -3.13948 -0.00417 3.13929 3.13393 -0.00580 -0.00446 3.14065 3.12740 -0.01068 -0.01083 3.12966 3.12839 -0.01431 -0.00782 -3.13975 3.10336 -0.02858 -3.12806 0.01655 -0.00155 -3.14012 3.12989 -0.01078 0.00386 -3.13682 -0.01168 -3.13679 3.09482 -0.03029 -0.00299 -3.13607 3.12515 -0.00794 0.00559 -3.13625 -3.13786 0.00348 0.00674 -3.13839 -3.13838 -0.00032 0.00184 -3.13950 -3.13865 0.00320 -0.00066 -3.13872 3.13123 -0.00682 -0.00278 -3.13706 3.12215 -0.01213 0.01011 -3.13880 -3.14008 -0.00580 -0.00093 -3.14064 3.13763 -0.00208 -0.00375 3.14133 3.13691 -0.00120 0.00109 -3.14077 3.14079 -0.00107 0.00126 -3.14006 3.13934 -0.00198 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.012437 0.003174 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -4.900700e-08 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 21 21 22 22 23 23 24 25 25 26 26 27 2 3 6 11 29 4 5 28 7 9 8 10 12 13 14 30 15 31 16 32 17 33 22 23 20 34 21 35 18 36 19 37 18 38 19 39 40 41 24 42 24 43 25 44 26 45 46 27 47 27 48 49 1.3963 1.4938 1.4265 1.4105 1.0243 1.5346 1.5442 1.1075 1.4164 1.4158 1.4197 1.4161 1.426 1.4255 1.4122 1.0977 1.4111 1.0965 1.4117 1.0956 1.4142 1.0956 1.4229 1.4201 1.4114 1.0937 1.4091 1.093 1.4138 1.0957 1.4152 1.0959 1.4142 1.0957 1.4123 1.0959 1.0958 1.0957 1.4128 1.0962 1.4146 1.0962 1.4098 1.0978 1.4099 1.0938 1.0949 1.4153 1.0963 1.4148 1.0962 1.095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 11 1 1 1 4 4 5 3 3 7 3 3 8 1 1 12 4 4 14 5 5 15 4 4 16 5 5 17 2 2 22 6 6 20 6 6 21 7 7 18 8 8 19 9 9 18 10 10 19 14 14 16 15 15 17 12 12 24 13 13 24 11 11 25 11 11 26 20 20 21 22 22 27 23 23 27 25 25 26 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 3 6 6 11 29 29 4 5 28 5 28 28 7 9 9 8 10 10 12 13 13 14 30 30 15 31 31 16 32 32 17 33 33 22 23 23 20 34 34 21 35 35 18 36 36 19 37 37 18 38 38 19 39 39 16 40 40 17 41 41 24 42 42 24 43 43 25 44 44 26 45 45 21 46 46 27 47 47 27 48 48 26 49 49 116.975 118.6598 122.272 123.3857 117.4714 118.9525 110.7699 113.0756 105.3497 113.6381 105.8868 107.4471 119.3244 121.8043 118.8619 119.6476 121.7613 118.5367 121.8441 119.7263 118.4252 120.8091 119.4841 119.7066 120.82 119.3967 119.7809 120.552 119.5165 119.9314 120.7792 119.8712 119.3266 118.7456 121.8002 119.4483 120.3415 121.108 118.5193 120.478 119.6216 119.8958 119.9433 119.9302 120.1264 120.2149 119.7565 120.0284 120.2266 119.7912 119.9822 120.2706 119.6635 120.0636 119.6033 120.1892 120.2074 119.3756 120.2908 120.3332 121.0997 118.8639 120.0297 121.0406 118.9387 120.0189 120.0645 119.8554 120.0798 119.7649 119.3339 120.9012 118.6063 120.6694 120.7229 120.7108 119.2689 120.0203 121.0891 119.0522 119.8583 118.9221 120.4838 120.5941 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 6 6 2 2 2 6 6 6 2 2 3 3 1 1 29 29 1 1 5 5 28 28 1 1 4 4 28 28 3 3 9 9 3 3 7 7 3 3 10 10 3 3 8 8 1 1 13 13 1 1 12 12 4 4 30 30 5 5 31 31 4 4 32 32 5 5 33 33 2 2 23 23 2 2 22 22 6 6 34 34 6 6 35 35 7 7 36 36 8 8 37 37 9 9 38 38 10 10 39 39 12 12 42 42 13 13 43 43 11 11 44 44 11 11 45 45 22 22 47 47 23 23 48 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 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 25 25 25 25 26 26 26 2 2 2 2 3 3 3 3 3 3 6 6 6 6 11 11 11 11 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 22 22 22 22 23 23 23 23 20 20 20 20 21 21 21 21 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 11 29 11 29 4 5 28 4 5 28 12 13 12 13 22 23 22 23 7 9 7 9 7 9 8 10 8 10 8 10 14 30 14 30 16 32 16 32 15 31 15 31 17 33 17 33 20 34 20 34 21 35 21 35 18 36 18 36 19 37 19 37 18 38 18 38 19 39 19 39 25 44 25 44 26 45 26 45 24 42 24 42 24 43 24 43 16 40 16 40 17 41 17 41 14 40 14 40 15 41 15 41 21 46 21 46 20 46 20 46 27 47 27 47 27 48 27 48 26 49 26 49 25 49 25 104.6472 -80.4289 -91.4146 83.5092 -50.6184 78.2623 -164.6791 146.068 -85.0513 32.0073 -162.6037 18.167 0.4411 -178.7882 -179.4503 1.4379 5.6969 -173.4148 -91.0376 87.8334 140.3845 -40.7444 22.684 -158.445 -174.4133 8.31 -47.024 135.6993 69.7694 -107.5073 178.6384 -1.1628 -0.266 179.9327 -178.1821 1.9589 0.694 -179.165 -177.584 2.9738 -0.2197 -179.6618 177.8763 -0.3676 0.5704 -177.6735 -178.1783 3.8846 1.0607 -176.8764 178.6077 -0.6232 -0.6479 -179.8788 -0.2384 179.8684 179.5624 -0.3308 -0.2571 179.9456 179.1829 -0.6144 -0.6198 179.3198 179.2386 -0.8219 -0.447 -179.8928 177.8063 -1.6395 -179.2214 0.9531 -0.0883 -179.9138 179.326 -0.6149 0.2203 -179.7206 -0.6685 -179.7257 177.3214 -1.7358 -0.1709 -179.6836 179.0579 -0.4548 0.319 -179.6955 -179.7881 0.1974 0.386 -179.8163 -179.8172 -0.0196 0.1063 -179.8792 -179.8331 0.1814 -0.0378 -179.8354 179.4058 -0.3918 -0.159 -179.7406 178.8872 -0.6944 0.5788 -179.8399 -179.9137 -0.3324 -0.054 -179.9448 179.7712 -0.1197 -0.2141 179.9868 179.7258 -0.0733 0.063 -179.9531 179.9531 -0.063 0.0718 -179.9121 179.8693 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 328.2808999999998 AuxInfo=1/0/N:18,19,27,24,14,16,15,17,25,26,20,21,7,9,8,10,22,23,12,13,4,5,11,6,3,2,1/E:(1,2)(5,6,7,8)(9,10)(11,12)(13,14,15,16)(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:49NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s3;s3;s1;s4;s5;s4;s5;s2;s6;s6;s7;s8;s9;s10;s14s16;s15s17;s12;s13;s11;s11;s20s21;s22;s23;s25s26;s3;s2;s7;s8;s9;s10;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.423251 0.000000 1.511980 2.408286 0.000000 2.441540 3.013681 1.521518 0.000000 2.555156 2.887373 1.522644 2.561462 0.000000 1.445320 2.445446 2.531796 3.704722 3.363859 0.000000 3.426823 4.263590 2.515043 1.403438 3.639264 4.434137 0.000000 3.757062 3.863350 2.549805 2.908154 1.401524 4.731083 3.875579 0.000000 3.113763 3.042657 2.557423 1.402488 3.160175 4.541456 2.423904 3.151161 0.000000 3.014148 3.238707 2.530150 3.852439 1.405019 3.297097 4.902483 2.418946 4.435853 0.000000 2.410755 1.442063 3.560937 3.732573 4.262533 3.251806 4.824250 5.109596 3.463562 4.677598 0.000000 2.476539 3.723257 2.917735 4.130673 3.727749 1.411666 4.511496 5.061363 5.258300 3.610608 4.597048 0.000000 2.480237 2.860249 3.813442 4.899005 4.473218 1.410898 5.700160 5.830509 5.511215 4.152442 3.263019 2.432197 0.000000 4.604918 5.233642 3.808216 2.427906 4.821908 5.693827 1.397834 4.791240 2.796428 6.157616 5.536847 5.843271 6.875195 0.000000 4.910358 4.845484 3.833539 4.302721 2.429524 5.733938 5.241311 1.398564 4.403653 2.791379 6.121224 6.034510 6.710696 6.096557 0.000000 4.375303 4.297540 3.835345 2.426322 4.472191 5.775526 2.795327 4.229209 1.397133 5.793613 4.401604 6.434592 6.717195 2.419229 5.396536 0.000000 4.367402 4.362458 3.819596 4.987782 2.431343 4.622640 6.038499 2.793132 5.395458 1.396508 5.763766 4.883082 5.318522 7.217670 2.415758 6.690500 0.000000 4.993593 5.250674 4.326754 2.805680 5.163219 6.269215 2.423450 4.941150 2.423986 6.536017 5.360879 6.686074 7.322875 1.398026 6.166290 1.398561 7.502362 0.000000 5.161445 5.056079 4.334552 5.173982 2.812625 5.694900 6.184955 2.425028 5.386420 2.423754 6.407599 5.966948 6.499086 7.196989 1.397081 6.526129 1.398675 7.348609 0.000000 3.751084 4.869185 4.305562 5.511306 4.993404 2.432681 5.795669 6.335358 6.635248 4.626817 5.612406 1.393644 2.798500 7.095750 7.194509 7.793460 5.748977 7.997686 6.950219 0.000000 3.752890 4.250842 4.951368 6.104303 5.567091 2.429884 6.755719 6.960246 6.836592 5.056312 4.593319 2.792134 1.395920 7.961519 7.765604 8.027658 6.118843 8.534276 7.407638 2.412795 0.000000 3.656830 2.441022 4.795432 5.016528 5.220826 4.292741 6.173544 5.978971 4.536453 5.424722 1.409649 5.697529 3.928336 6.814712 6.787942 5.376776 6.303488 6.471142 6.934486 6.573245 5.129721 0.000000 2.857190 2.488730 3.886899 3.644901 4.945154 3.708988 4.405081 5.729176 3.411913 5.598163 1.407757 4.864816 3.867085 4.889214 6.909230 4.015627 6.798914 4.721272 7.381101 5.873553 5.085548 2.443936 0.000000 4.258796 5.090974 5.160626 6.371832 5.793393 2.817124 6.809063 7.186598 7.329556 5.265524 5.622230 2.425374 2.429783 8.070384 7.986897 8.511101 6.315887 8.843865 7.615605 1.398423 1.397451 6.345580 5.978479 0.000000 4.811821 3.720396 5.962245 5.959116 6.514485 5.420104 6.985754 7.201504 5.344253 6.803881 2.421613 6.798563 4.949721 7.425826 8.044178 5.907947 7.688232 6.944765 8.267278 7.606222 6.025989 1.396402 2.804053 7.284008 0.000000 4.238830 3.749552 5.265161 4.873832 6.297080 4.969655 5.502984 6.998409 4.442774 6.939545 2.418457 6.119028 4.894859 5.731918 8.146778 4.721528 8.093959 5.374407 8.641574 7.009748 5.981024 2.803082 1.393761 6.962048 2.419777 0.000000 5.051211 4.235339 6.164262 5.908061 6.980047 5.706771 6.708669 7.653391 5.313381 7.465052 2.798131 6.984397 5.366008 6.962965 8.657466 5.630210 8.489140 6.469817 9.040105 7.802698 6.408160 2.426942 2.427633 7.562896 1.397498 1.400341 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29.5337 -1738.5916 -1171.8524 -1174.3271 45.4339 54.8628 -43.0441 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 328.2808999999998 AuxInfo=1/0/N:18,19,27,24,14,16,15,17,25,26,20,21,7,9,8,10,22,23,12,13,4,5,11,6,3,2,1/E:(1,2)(5,6,7,8)(9,10)(11,12)(13,14,15,16)(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:49NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s3;s3;s1;s4;s5;s4;s5;s2;s6;s6;s7;s8;s9;s10;s14s16;s15s17;s12;s13;s11;s11;s20s21;s22;s23;s25s26;s3;s2;s7;s8;s9;s10;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.396295 0.000000 1.493848 2.464450 0.000000 2.492482 2.911695 1.534600 0.000000 2.534645 3.211505 1.544203 2.576798 0.000000 1.426533 2.428015 2.557782 3.771478 3.370678 0.000000 3.338422 3.887430 2.547583 1.416384 3.784907 4.379831 0.000000 3.847952 4.483269 2.563033 3.053484 1.419728 4.705157 4.095739 0.000000 3.342253 3.205825 2.578702 1.415827 3.046209 4.750615 2.438581 3.296001 0.000000 2.886161 3.322858 2.586856 3.779843 1.416055 3.374060 5.044673 2.437554 4.076139 0.000000 2.471204 1.410547 3.475000 3.407498 4.462241 3.344751 4.033708 5.619294 3.553452 4.714634 0.000000 2.492999 3.730364 2.976993 4.351597 3.547866 1.426001 4.815003 4.677875 5.498619 3.590247 4.711849 0.000000 2.466494 2.829908 3.852896 4.887121 4.634344 1.425469 5.436030 6.020878 5.721223 4.393697 3.374103 2.449620 0.000000 4.575711 4.845293 3.855579 2.459564 4.957898 5.684065 1.412215 5.073401 2.823245 6.229732 4.681646 6.205753 6.621874 0.000000 4.995051 5.518188 3.868822 4.416584 2.461682 5.726228 5.488106 1.411150 4.433920 2.819388 6.730285 5.601422 6.975119 6.390939 0.000000 4.573408 4.309258 3.873599 2.455496 4.417940 5.970465 2.817260 4.453567 1.411704 5.471873 4.264638 6.748237 6.852586 2.444145 5.513201 0.000000 4.299048 4.623617 3.886659 4.947852 2.460636 4.696297 6.230777 2.818189 5.039943 1.414197 5.994120 4.735251 5.631863 7.344424 2.440951 6.363109 0.000000 5.084982 5.022273 4.377434 2.843345 5.217553 6.370885 2.446672 5.226682 2.450057 6.411332 4.783122 7.053738 7.252269 1.413767 6.406097 1.414157 7.404713 0.000000 5.182909 5.581374 4.394178 5.211934 2.850756 5.729770 6.422411 2.450370 5.195159 2.451120 6.895503 5.633332 6.816885 7.419971 1.415237 6.386789 1.412266 7.408584 0.000000 3.776838 4.878184 4.387916 5.736857 4.873435 2.461498 6.090986 5.958956 6.897033 4.716041 5.749829 1.411410 2.817835 7.459888 6.756164 8.129838 5.694602 8.380122 6.648471 0.000000 3.758463 4.232808 5.017974 6.149768 5.704068 2.460748 6.590949 7.051687 7.073199 5.343516 4.724664 2.819302 1.409139 7.808887 7.919957 8.215469 6.447963 8.547561 7.664401 2.431192 0.000000 3.744675 2.438215 4.669589 4.461669 5.416024 4.589833 5.154837 6.502826 4.195376 5.500628 1.422928 5.991637 4.405515 5.561738 7.476131 4.674283 6.619715 5.343868 7.531263 6.975165 5.680846 0.000000 2.927637 2.473304 3.831230 3.574269 5.139810 3.583346 3.678712 6.225851 4.030909 5.624309 1.420050 4.811484 3.587731 4.212569 7.481388 4.514923 6.988752 4.601594 7.817475 5.753985 4.788557 2.455219 0.000000 4.287744 5.098793 5.252538 6.524561 5.823069 2.861616 6.887391 7.044829 7.597984 5.499575 5.774170 2.459266 2.458127 8.193147 7.843721 8.796067 6.494836 9.064712 7.609167 1.412788 1.414572 6.862633 5.762123 0.000000 4.923225 3.730754 5.825010 5.403937 6.708787 5.693114 5.829549 7.738845 5.105116 6.886959 2.454056 7.091879 5.364272 5.971919 8.765025 5.254936 8.019927 5.696441 8.894538 8.001301 6.531752 1.409842 2.827421 7.777009 0.000000 4.336382 3.750707 5.179429 4.699720 6.487117 4.922407 4.582679 7.506808 4.967820 6.983637 2.447921 6.133796 4.719947 4.746419 8.767257 5.110269 8.323371 5.007294 9.134585 6.970047 5.778285 2.819602 1.409917 6.832877 2.437451 0.000000 5.175531 4.255623 6.051222 5.517152 7.182625 5.845138 5.597259 8.194394 5.452828 7.543729 2.845512 7.166806 5.510257 5.618265 9.357753 5.463623 8.791966 5.549491 9.630234 8.012817 6.587036 2.455328 2.459554 7.776806 1.415263 1.414757 0.000000 2.081806 3.333261 1.107462 2.124127 2.153258 2.628030 2.576910 2.895844 3.412194 3.194387 4.240094 2.559046 4.016053 3.977810 4.195009 4.563248 4.410339 4.792187 4.818499 3.902655 4.973947 5.546762 4.299244 4.947031 6.619820 5.621334 6.665416 0.000000 2.078073 1.024305 2.946231 3.502524 3.200148 2.941663 4.666097 4.456161 3.517140 2.948128 2.106580 4.159029 3.250415 5.594574 5.274586 4.670687 4.077666 5.597983 5.123452 5.256268 4.572878 2.616533 3.384750 5.444834 4.019530 4.551079 4.819749 3.908779 0.000000 3.411118 4.249159 2.735204 2.177539 4.077297 4.131010 1.097738 4.462747 3.433721 5.293605 4.449835 4.333714 5.201353 2.176201 5.861504 3.914989 6.519950 3.439694 6.765534 5.487133 6.193044 5.716919 3.890098 6.329883 6.381391 4.823317 6.012880 2.329282 5.103989 0.000000 4.206781 4.888605 2.749772 2.778511 2.178572 5.149627 3.536078 1.096495 3.077340 3.431796 5.845661 5.103249 6.509038 4.365353 2.175019 4.005345 3.914644 4.568617 3.441940 6.411386 7.568191 6.778912 6.256617 7.545208 7.900794 7.457983 8.214156 2.901012 5.039660 3.931486 0.000000 3.423470 3.083886 2.786804 2.175653 2.761427 4.810713 3.432023 3.056416 1.095629 3.506966 3.660257 5.600000 5.727664 3.918828 3.958505 2.176421 4.313118 3.441688 4.510244 6.984691 7.084098 4.100994 4.477690 7.646439 5.171818 5.469685 5.782805 3.784117 3.062300 4.339385 3.160768 0.000000 2.496830 2.819990 2.798185 4.088095 2.179626 2.709447 5.300264 3.434416 4.469050 1.095554 4.218920 3.143057 3.491240 6.524499 3.914439 5.864910 2.172067 6.765242 3.437763 4.151357 4.413244 4.991988 5.167901 4.710863 6.380878 6.516934 7.049723 3.409033 2.390327 5.472870 4.342683 3.940265 0.000000 2.758456 4.107874 2.647546 4.031483 3.032071 2.200290 4.481633 3.928241 5.218898 3.320817 5.177586 1.093716 3.452484 5.891361 4.841719 6.469671 4.368563 6.757623 5.035398 2.159251 3.911890 6.480600 5.290750 3.435546 7.621419 6.645456 7.706568 1.989284 4.508927 3.989705 4.286859 5.352458 3.218850 0.000000 2.688612 2.492023 4.180456 4.972373 4.997630 2.183263 5.562099 6.398921 5.598786 4.749365 2.698079 3.442636 1.092956 6.601977 7.366246 6.625964 5.989067 7.077951 7.197394 3.910727 2.171521 3.518302 3.048240 3.444331 4.403966 4.040074 4.636094 4.561083 2.880063 5.492117 6.874386 5.567604 3.821307 4.364465 0.000000 5.384851 5.734805 4.723982 3.449334 5.896846 6.351705 2.176966 5.980017 3.918973 7.188449 5.461662 6.779187 7.240637 1.095747 7.301046 3.439263 8.322194 2.180469 8.377656 7.937690 8.335331 6.358623 4.757369 8.660470 6.613118 5.100744 6.051313 4.657703 6.552463 2.502934 5.198752 5.014542 7.456076 6.467980 7.253683 0.000000 5.971923 6.500607 4.736509 5.076783 3.450694 6.735071 6.012501 2.174278 5.009464 3.915283 7.649524 6.542792 8.019575 6.770500 1.095918 5.900243 3.436107 6.725291 2.180882 7.680341 8.958815 8.373817 8.346241 8.827736 9.617915 9.591778 10.184023 4.970891 6.287863 6.405079 2.499704 4.609754 5.010290 5.702024 8.416809 7.624039 0.000000 5.381298 4.913961 4.751643 3.445206 5.079200 6.802980 3.912971 5.030113 2.174995 5.994253 4.812865 7.646626 7.611875 3.438211 5.897462 1.095729 6.736389 2.179257 6.698708 9.033143 9.002798 4.922717 5.223847 9.655138 5.418180 5.686931 5.788249 5.532428 5.104629 5.010695 4.659540 2.502823 6.409200 7.387550 7.290628 4.346831 6.211577 0.000000 4.912751 5.109846 4.761234 5.884821 3.448606 5.120723 7.185811 3.914051 5.944430 2.176002 6.469096 5.179133 5.842619 8.316071 3.436786 7.267288 1.095902 8.354904 2.178572 5.949434 6.524009 6.975487 7.547721 6.590489 8.382931 8.860138 9.244239 5.289859 4.429580 7.450829 5.010520 5.147732 2.493304 4.970857 6.171019 9.301760 4.345913 7.582803 0.000000 6.142948 5.998056 5.473194 3.939171 6.282886 7.419978 3.440957 6.211290 3.443396 7.466927 5.613818 8.120824 8.243750 2.181211 7.325711 2.181758 8.416826 1.095830 8.360386 9.429837 9.536284 6.014749 5.357994 10.086438 6.162913 5.523970 5.934434 5.865035 6.556264 4.345873 5.501985 4.347044 7.827835 7.830882 8.010535 2.514782 7.554032 2.513076 9.363395 0.000000 6.248345 6.594110 5.489791 6.274963 3.946444 6.738525 7.477828 3.444048 6.173859 3.445361 7.905067 6.589537 7.771836 8.431525 2.183507 7.299697 2.181283 8.356968 1.095689 7.509541 8.552375 8.459526 8.875196 8.452838 9.825337 10.181168 10.624268 5.889462 6.059992 7.829466 4.347441 5.435928 4.342660 5.991308 8.150877 9.387117 2.516321 7.517998 2.514633 9.268565 0.000000 4.654770 5.843709 5.015130 6.371795 5.363178 3.446717 6.651906 6.269624 7.581459 5.244416 6.762688 2.165083 3.913933 8.027923 6.965283 8.813206 6.064377 9.014086 6.881188 1.096228 3.429653 8.016052 6.728005 2.178948 9.054827 7.945401 9.037287 4.368547 6.200612 5.961356 6.686443 7.688488 4.832056 2.462965 5.006864 8.447283 7.805338 9.741911 6.320740 10.061913 7.669872 0.000000 4.628542 4.864279 5.978569 7.024723 6.671787 3.446110 7.450278 8.047767 7.866099 6.234687 5.151322 3.915410 2.163819 8.594990 8.895589 8.952563 7.297508 9.286851 8.571394 3.429310 1.096173 5.915682 5.198191 2.180392 6.618762 5.991294 6.664046 6.004772 5.147672 7.083932 8.580769 7.851632 5.238522 5.007996 2.484345 9.098720 9.951603 9.691209 7.274541 10.235123 9.430020 4.343454 0.000000 4.058997 2.663105 4.915184 4.832759 5.355297 4.915277 5.747833 6.412070 4.374426 5.231132 2.187498 6.289641 4.756186 6.204138 7.213329 4.946551 6.182704 5.847365 7.115322 7.281623 6.014775 1.097800 3.450551 7.183346 2.178136 3.917397 3.448536 5.895352 2.399564 6.375929 6.818257 4.001221 4.733671 6.744138 3.894673 7.094290 8.118009 5.034938 6.431153 6.530902 7.961193 8.309143 6.244077 0.000000 2.599035 2.710364 3.387946 3.269888 4.842511 3.082706 3.148950 5.900182 4.089432 5.451845 2.175999 4.107847 3.309302 3.889853 7.218474 4.677810 6.858188 4.596724 7.637385 5.036333 4.417930 3.443751 1.093844 5.182857 3.921236 2.183670 3.453253 3.596112 3.724196 3.086757 5.863665 4.659704 5.048554 4.535982 3.101958 4.336355 8.063866 5.548214 7.482146 5.427245 8.721160 5.938634 4.974721 4.350753 0.000000 5.382568 6.166215 6.322416 7.598971 6.846088 3.956487 7.910224 8.030069 8.689822 6.465218 6.793273 3.451850 3.450975 9.207247 8.766688 9.882498 7.363701 10.119463 8.475321 2.184659 2.186836 7.835032 6.732050 1.094872 8.692128 7.720560 8.652985 5.960167 6.481816 7.293319 8.538006 8.735971 5.675553 4.335613 4.348739 9.622148 9.732744 10.747649 7.373115 11.131952 9.260498 2.519908 2.522345 8.150774 6.150632 0.000000 5.879498 4.604474 6.755990 6.311477 7.512440 6.652437 6.796811 8.502529 5.841592 7.600049 3.443166 8.066353 6.261383 6.849038 9.439174 5.889727 8.631377 6.411944 9.500684 8.958420 7.387703 2.168169 3.923725 8.678369 1.096330 3.434700 2.181159 7.609119 4.713983 7.411641 8.698893 5.795290 7.096452 8.601961 5.251855 7.498588 10.273314 5.867284 8.921965 6.773500 10.372002 10.023419 7.388255 2.496080 5.017521 9.567141 0.000000 4.989845 4.634728 5.745136 5.213481 7.159467 5.448071 4.804242 8.126074 5.629538 7.757847 3.436328 6.518674 5.255762 4.850031 9.445723 5.661278 9.131368 5.291109 9.900964 7.262241 6.167566 3.915819 2.165806 7.122095 3.433610 1.096238 2.178885 6.011497 5.509845 4.882257 7.974677 6.266606 7.315237 7.013968 4.701259 4.967456 10.232691 6.307311 9.711243 5.709849 10.969318 8.176825 6.361487 5.013616 2.504089 7.943481 4.345354 0.000000 6.249447 5.350573 7.097274 6.480240 8.251821 6.878889 6.436608 9.227541 6.374010 8.635293 3.940496 8.178852 6.479112 6.291452 10.399358 6.216981 9.875978 6.176717 10.698045 8.972079 7.470467 3.447813 3.451496 8.673602 2.185009 2.185727 1.094984 7.675493 5.897357 6.837519 9.197586 6.743021 8.141856 8.731401 5.592645 6.597973 11.199079 6.464993 10.322575 6.399182 11.686787 9.990416 7.456600 4.352918 4.358989 9.499333 2.519251 2.517836 0.000000 0.2125348 0.1828285 0.1249343 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= 301 302 303 303 303 MxSgAt= 49 MxSgA2= 49. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 21321 NPrTT= 109444 LenC2= 18761 LenP2D= 58301. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 7.57D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 306 306 306 306 307 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1073.42976358208 -1073.53848116828 -0.108717586202 -1073.71865661408 -0.180175445799 -1073.09943368821 0.619222925870 -1073.78402851324 -0.684594825034 -1073.84424379083 -0.060215277591 -1073.84643509187 -0.002191301038 -1073.84647426264 -0.000039170764 -1073.84649846474 -0.000024202104 -1073.84658985495 -0.000091390214 -1073.84661110960 -0.000021254651 -1073.84660920179 0.000001907814 -1073.84661134503 -0.000002143239 -1073.84661141359 -0.000000068566 -1073.84661141467 -0.000000001073 -1073.84661141484 -0.000000000172 -1073.84661141485 -0.000000000014 -1073.84661141 17 1.069168873195e+03 -7.155333089823e+03 2.681769272582e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318204 IEndB= 318204 NGot= 939524096 MDV= 939321443 LenX= 939321443 LenY= 939222406 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. 3.98199958e-01 -8.93938347e-02 1.28841616e-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 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.027278339 -0.008194639 0.002113403 -0.021863897 -0.010232727 -0.001877241 -0.003304961 -0.002142562 -0.020853491 0.008990405 -0.011553408 -0.003065257 -0.008964932 -0.002329280 -0.003091783 -0.006895434 0.018382237 -0.001020985 0.000709322 -0.001263399 -0.001944285 -0.000517272 0.008607241 -0.003347180 -0.000394539 0.000263949 0.011033683 -0.002181181 -0.006923308 0.000907400 0.018536213 0.001709571 0.005668667 0.003342332 0.004173051 -0.004866824 -0.003671589 0.003677589 0.006951147 -0.000797580 0.002548310 -0.010923017 0.004595657 0.008085406 0.001194517 -0.003739942 0.004708800 0.006777514 0.002969169 -0.008420462 0.004519679 -0.003862404 0.009137574 -0.003595160 0.008043828 0.000739957 0.006758067 0.006160380 -0.002938969 -0.007123583 -0.003978584 -0.007227807 0.005258122 0.001399184 0.000330157 -0.000538693 0.008101367 -0.000004379 -0.008480615 -0.000780319 -0.011398244 -0.002660758 -0.003565841 -0.002332113 0.009972358 -0.006421480 0.001559180 -0.005607009 -0.011298347 0.003142015 0.000404295 -0.009594474 0.012858400 0.014930982 0.001595948 0.003116447 0.000502337 0.002820489 -0.004226200 -0.002944298 -0.001315689 0.000840660 -0.001074324 0.000902493 -0.000458226 0.000466613 -0.002179446 -0.003143765 -0.001144880 0.000394733 -0.003964501 -0.002299756 -0.001937571 0.003072225 0.002109160 -0.000070667 0.001439447 -0.005123893 0.002244677 0.004065145 0.000776729 -0.001813386 0.002937307 0.003215794 0.001642191 -0.004104086 0.002148528 -0.001972452 0.004860948 -0.001892218 0.004280062 0.000259390 0.003451718 0.002504815 -0.000932212 -0.002998687 -0.002235176 -0.002104027 0.002139580 0.005415836 -0.002269179 0.005054003 0.001479220 -0.000553243 -0.000317679 -0.000212377 -0.005642754 -0.001583147 -0.001918623 -0.000787895 0.004225027 -0.002077313 0.001307063 -0.003379126 -0.005841187 0.001325317 0.001174567 0.027278339 0.006227069 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1073.86256939828 -1073.86266355963 -0.000094161355 -1073.86266297676 0.000000582874 -1073.86272611745 -0.000063140693 -1073.86273915708 -0.000013039632 -1073.86273580543 0.000003351654 -1073.86273962485 -0.000003819422 -1073.86273974139 -0.000000116544 -1073.86273974225 -0.000000000857 -1073.86273974233 -0.000000000083 -1073.86273974237 -0.000000000035 -1073.86273974 11 1.068123299545e+03 -7.126282379608e+03 2.667862590376e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318204 IEndB= 318204 NGot= 939524096 MDV= 939321443 LenX= 939321443 LenY= 939222406 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S 1.15912 0.83111 0.80298 0.76722 1.08587 0.95766 1.02019 0.27302 0.11906 0.19154 1.15902 0.83124 0.80310 0.77270 0.96126 1.24699 0.90520 0.17669 0.47193 0.14851 1.17432 0.81380 0.72306 0.71902 0.83567 0.84899 0.92341 0.07236 0.08093 0.15756 1.17438 0.81387 0.75109 0.41701 0.80744 0.86813 0.91140 0.12549 -0.13762 -0.23994 1.17441 0.81387 0.75345 0.42051 0.87139 0.86898 0.83752 -0.05715 -0.07942 -0.01485 1.17443 0.81404 0.76872 0.30479 0.89601 0.81925 0.84798 -0.04111 -0.10537 0.09463 1.17439 0.81399 0.75124 0.57115 0.79833 0.90159 0.91311 0.20312 0.14926 0.18122 1.17437 0.81402 0.75078 0.55666 0.89056 0.87159 0.85539 0.03473 0.19266 0.22617 1.17438 0.81397 0.75347 0.55239 0.80419 0.89108 0.91896 0.17967 0.04445 0.21694 1.17437 0.81400 0.75002 0.56356 0.90038 0.87460 0.84343 0.14522 0.20128 0.14908 1.17443 0.81405 0.77189 0.29940 0.81606 0.79306 0.95313 -0.09850 0.16984 -0.20930 1.17431 0.81411 0.74720 0.51938 0.87574 0.91900 0.84201 0.18068 0.08891 0.20583 1.17433 0.81409 0.74763 0.53690 0.87237 0.90769 0.85190 0.18416 0.04359 0.25372 1.17441 0.81414 0.75443 0.52904 0.79794 0.88760 0.92079 0.20732 0.02948 0.11477 1.17441 0.81413 0.75472 0.53387 0.89798 0.86702 0.83958 0.10894 0.15423 0.09396 1.17441 0.81413 0.75490 0.53070 0.79454 0.89820 0.91379 0.17523 0.10998 0.07190 1.17441 0.81411 0.75418 0.53489 0.88477 0.86759 0.85194 0.02690 0.13896 0.19904 1.17443 0.81415 0.75574 0.54201 0.79697 0.90527 0.89842 0.21119 0.14790 -0.00710 1.17442 0.81416 0.75492 0.54049 0.90358 0.85382 0.84556 0.14958 0.07242 0.13785 1.17442 0.81410 0.75433 0.53586 0.87269 0.90637 0.82239 0.14100 0.00940 0.20560 1.17442 0.81412 0.75560 0.52919 0.86924 0.91457 0.81706 0.14417 0.05470 0.14646 1.17431 0.81416 0.74371 0.54273 0.91208 0.81801 0.90524 0.14217 0.25959 0.15035 1.17432 0.81411 0.75010 0.51042 0.91091 0.80992 0.91434 0.06355 0.23757 0.14341 1.17438 0.81420 0.75078 0.53148 0.86105 0.92448 0.82912 0.07267 0.14818 0.16171 1.17443 0.81416 0.75664 0.51464 0.90362 0.76655 0.92963 0.01186 0.23380 0.08566 1.17442 0.81412 0.75574 0.52584 0.90881 0.76227 0.92963 0.02916 0.22442 0.09343 1.17438 0.81422 0.74997 0.52964 0.92136 0.79511 0.89866 0.15596 0.25107 -0.01328 0.51349 0.27310 0.49486 0.21537 0.51649 0.25025 0.51491 0.23514 0.51547 0.23982 0.51642 0.23218 0.51831 0.24447 0.51404 0.21587 0.51625 0.25885 0.51610 0.25648 0.51622 0.25946 0.51609 0.25547 0.51590 0.25647 0.51577 0.25388 0.51664 0.26244 0.51637 0.26114 0.51555 0.26614 0.51387 0.23466 0.51599 0.25730 0.51674 0.26517 0.51677 0.26359 0.51619 0.26028 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 N N C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.207777 -0.476636 -0.349119 0.508750 0.411304 0.426644 -0.457409 -0.366934 -0.349517 -0.415941 0.515934 -0.367190 -0.386366 -0.229904 -0.238847 -0.237789 -0.246798 -0.238974 -0.246800 -0.236152 -0.219543 -0.462355 -0.328648 -0.268073 -0.190982 -0.217848 -0.277092 0.213409 0.289778 0.233259 0.249955 0.244714 0.251398 0.237224 0.270094 0.224896 0.227415 0.224325 0.228440 0.227632 0.230350 0.220919 0.222486 0.218316 0.251470 0.226713 0.218094 0.219640 0.223533 0.00000 5.88416538e-01 4.47273170e-01 2.02476475e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4956 1.1369 0.5146 1.9479 -152.3046 -153.4333 -145.9916 -1.4977 2.0141 -1.7207 -1.7281 -2.8568 4.5849 -1.4977 2.0141 -1.7207 24.7094 13.5111 5.9549 -9.3533 27.8587 13.3563 -2.4954 10.3215 -11.5550 7.6458 -5681.9017 -4844.1615 -1617.1039 183.5363 103.3840 125.9060 -25.5472 -36.4397 -138.2113 -1884.8567 -1192.2865 -1133.2181 -29.8080 -19.4187 -45.3672 0 -1073.8627397 7.373E-9 5.482E-6 -1.2848158,-2.1239573,3.408773,-1.1134943,1.4974259,-1.2792821 C01 [X(C25H22N2)] 0.5884165 0.4472732 0.2024765 @ 0.000006136 -0.000002669 0.000011124 0.000002933 -0.000005460 -0.000007454 -0.000008906 0.000005895 -0.000011010 0.000003277 -0.000007602 -0.000010435 0.000000725 -0.000014852 0.000009550 -0.000010915 0.000003411 0.000001797 0.000004551 -0.000000755 0.000002271 0.000024194 0.000008572 0.000002183 -0.000001973 0.000010936 0.000013282 -0.000008453 0.000001634 -0.000011566 -0.000004093 -0.000000790 -0.000008562 -0.000000215 -0.000006861 -0.000003789 0.000001415 0.000001053 -0.000001587 0.000003129 0.000002751 0.000001172 -0.000012622 0.000003175 -0.000013103 0.000004184 -0.000001638 0.000000458 0.000015207 0.000001157 0.000003876 0.000000780 -0.000001987 0.000001433 -0.000005197 -0.000014568 0.000004654 -0.000002859 0.000001990 -0.000001372 -0.000005981 -0.000000204 0.000000394 -0.000001215 0.000000802 0.000002331 0.000010585 0.000002276 0.000005831 -0.000003136 0.000002256 -0.000002068 0.000005637 0.000003887 0.000008125 -0.000007587 0.000007006 0.000005569 0.000001545 0.000001469 -0.000005230 -0.000003859 0.000000058 0.000005274 -0.000000704 0.000004184 0.000003067 0.000001653 0.000001033 -0.000000150 -0.000002165 -0.000004954 -0.000000206 0.000001083 -0.000000529 -0.000000838 -0.000004208 -0.000005837 -0.000004672 -0.000002093 0.000000797 0.000000234 -0.000003041 0.000000998 -0.000001050 0.000001147 0.000002924 0.000001154 0.000004506 -0.000005665 0.000001368 0.000003793 -0.000000263 0.000002918 -0.000002201 -0.000005092 -0.000001512 0.000003602 0.000002409 0.000001359 0.000003085 -0.000004080 -0.000002703 -0.000003806 -0.000001621 -0.000002220 -0.000003884 0.000001670 -0.000000896 0.000002101 0.000000648 0.000002270 -0.000002796 0.000001971 -0.000003222 -0.000005048 -0.000000685 -0.000002963 0.000001220 0.000002451 0.000002040 0.000000236 0.000003844 0.000000650 0.000000232 0.000004854 0.000002226 328.2808999999998 AuxInfo=1/0/N:18,19,27,24,14,16,15,17,25,26,20,21,7,9,8,10,22,23,12,13,4,5,11,6,3,2,1/E:(1,2)(5,6,7,8)(9,10)(11,12)(13,14,15,16)(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:49NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s3;s3;s1;s4;s5;s4;s5;s2;s6;s6;s7;s8;s9;s10;s14s16;s15s17;s12;s13;s11;s11;s20s21;s22;s23;s25s26;s3;s2;s7;s8;s9;s10;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000283208 EM64L-G09RevD.01 30-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C25H22N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 328.2808999999998 0 1 AuxInfo=1/0/N:18,19,27,24,14,16,15,17,25,26,20,21,7,9,8,10,22,23,12,13,4,5,11,6,3,2,1/E:(1,2)(5,6,7,8)(9,10)(11,12)(13,14,15,16)(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:49NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s3;s3;s1;s4;s5;s4;s5;s2;s6;s6;s7;s8;s9;s10;s14s16;s15s17;s12;s13;s11;s11;s20s21;s22;s23;s25s26;s3;s2;s7;s8;s9;s10;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29352.inp" -scrdir="/scratch/" chk=000283208-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 000283208 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000185 0.000047 0.073655 0.024744 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.926272e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2316.4337814611 314 736 314 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 49 49 49 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 328.2808999999998 AuxInfo=1/0/N:18,19,27,24,14,16,15,17,25,26,20,21,7,9,8,10,22,23,12,13,4,5,11,6,3,2,1/E:(1,2)(5,6,7,8)(9,10)(11,12)(13,14,15,16)(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:49NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s3;s3;s1;s4;s5;s4;s5;s2;s6;s6;s7;s8;s9;s10;s14s16;s15s17;s12;s13;s11;s11;s20s21;s22;s23;s25s26;s3;s2;s7;s8;s9;s10;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.396295 0.000000 1.493847 2.464449 0.000000 2.492481 2.911695 1.534600 0.000000 2.534646 3.211505 1.544203 2.576798 0.000000 1.426533 2.428015 2.557781 3.771478 3.370678 0.000000 3.338422 3.887430 2.547583 1.416384 3.784907 4.379831 0.000000 3.847952 4.483269 2.563033 3.053484 1.419727 4.705157 4.095740 0.000000 3.342252 3.205825 2.578702 1.415827 3.046208 4.750614 2.438581 3.296000 0.000000 2.886162 3.322858 2.586856 3.779843 1.416054 3.374060 5.044673 2.437553 4.076138 0.000000 2.471204 1.410547 3.475000 3.407498 4.462241 3.344751 4.033708 5.619294 3.553452 4.714635 0.000000 2.492999 3.730364 2.976993 4.351596 3.547865 1.426000 4.815003 4.677875 5.498618 3.590247 4.711849 0.000000 2.466494 2.829908 3.852896 4.887121 4.634344 1.425469 5.436029 6.020877 5.721222 4.393697 3.374104 2.449619 0.000000 4.575711 4.845293 3.855580 2.459564 4.957899 5.684065 1.412215 5.073402 2.823245 6.229732 4.681646 6.205753 6.621874 0.000000 4.995051 5.518188 3.868823 4.416583 2.461682 5.726227 5.488106 1.411150 4.433920 2.819387 6.730284 5.601422 6.975118 6.390939 0.000000 4.573407 4.309257 3.873599 2.455496 4.417940 5.970464 2.817260 4.453567 1.411704 5.471873 4.264637 6.748237 6.852585 2.444144 5.513201 0.000000 4.299048 4.623616 3.886659 4.947852 2.460635 4.696296 6.230777 2.818188 5.039942 1.414196 5.994120 4.735250 5.631862 7.344424 2.440951 6.363108 0.000000 5.084982 5.022273 4.377434 2.843345 5.217553 6.370884 2.446672 5.226682 2.450057 6.411332 4.783122 7.053738 7.252268 1.413766 6.406097 1.414157 7.404713 0.000000 5.182909 5.581374 4.394178 5.211934 2.850755 5.729769 6.422411 2.450369 5.195158 2.451120 6.895503 5.633332 6.816884 7.419972 1.415237 6.386789 1.412266 7.408583 0.000000 3.776839 4.878184 4.387916 5.736857 4.873436 2.461498 6.090986 5.958956 6.897033 4.716042 5.749829 1.411410 2.817835 7.459888 6.756164 8.129838 5.694601 8.380122 6.648471 0.000000 3.758463 4.232809 5.017974 6.149768 5.704068 2.460748 6.590949 7.051687 7.073199 5.343517 4.724665 2.819302 1.409140 7.808888 7.919957 8.215469 6.447963 8.547561 7.664401 2.431191 0.000000 3.744675 2.438215 4.669588 4.461670 5.416024 4.589833 5.154837 6.502826 4.195377 5.500628 1.422928 5.991637 4.405515 5.561739 7.476130 4.674283 6.619715 5.343868 7.531262 6.975165 5.680846 0.000000 2.927636 2.473304 3.831229 3.574269 5.139810 3.583346 3.678711 6.225851 4.030909 5.624309 1.420050 4.811483 3.587731 4.212568 7.481387 4.514922 6.988752 4.601593 7.817475 5.753985 4.788557 2.455220 0.000000 4.287743 5.098793 5.252538 6.524560 5.823069 2.861616 6.887391 7.044828 7.597983 5.499575 5.774170 2.459265 2.458126 8.193147 7.843720 8.796066 6.494835 9.064712 7.609167 1.412788 1.414571 6.862633 5.762122 0.000000 4.923225 3.730754 5.825009 5.403938 6.708787 5.693114 5.829549 7.738845 5.105116 6.886959 2.454056 7.091879 5.364273 5.971920 8.765025 5.254936 8.019927 5.696442 8.894538 8.001302 6.531752 1.409842 2.827422 7.777009 0.000000 4.336382 3.750708 5.179429 4.699721 6.487117 4.922408 4.582679 7.506809 4.967820 6.983637 2.447921 6.133796 4.719947 4.746419 8.767257 5.110269 8.323371 5.007294 9.134586 6.970047 5.778285 2.819603 1.409918 6.832876 2.437452 0.000000 5.175531 4.255623 6.051221 5.517154 7.182625 5.845138 5.597260 8.194395 5.452829 7.543729 2.845512 7.166806 5.510258 5.618265 9.357753 5.463623 8.791966 5.549491 9.630235 8.012818 6.587036 2.455329 2.459555 7.776805 1.415264 1.414758 0.000000 2.081806 3.333262 1.107463 2.124126 2.153258 2.628030 2.576910 2.895844 3.412194 3.194387 4.240094 2.559046 4.016052 3.977811 4.195009 4.563248 4.410339 4.792188 4.818499 3.902655 4.973947 5.546763 4.299243 4.947031 6.619821 5.621335 6.665417 0.000000 2.078073 1.024305 2.946231 3.502524 3.200148 2.941662 4.666097 4.456161 3.517140 2.948129 2.106580 4.159028 3.250415 5.594574 5.274586 4.670687 4.077666 5.597983 5.123452 5.256269 4.572879 2.616533 3.384750 5.444834 4.019529 4.551079 4.819749 3.908779 0.000000 3.411118 4.249159 2.735204 2.177538 4.077297 4.131010 1.097737 4.462747 3.433720 5.293604 4.449835 4.333714 5.201353 2.176201 5.861504 3.914988 6.519949 3.439694 6.765533 5.487133 6.193044 5.716919 3.890098 6.329883 6.381392 4.823318 6.012881 2.329282 5.103989 0.000000 4.206781 4.888605 2.749772 2.778511 2.178572 5.149627 3.536078 1.096496 3.077339 3.431796 5.845660 5.103249 6.509038 4.365354 2.175019 4.005344 3.914644 4.568617 3.441940 6.411386 7.568192 6.778911 6.256617 7.545207 7.900794 7.457984 8.214156 2.901012 5.039660 3.931485 0.000000 3.423470 3.083886 2.786804 2.175653 2.761427 4.810712 3.432023 3.056416 1.095629 3.506966 3.660257 5.600000 5.727664 3.918828 3.958505 2.176420 4.313118 3.441688 4.510244 6.984691 7.084098 4.100994 4.477690 7.646439 5.171818 5.469685 5.782805 3.784117 3.062300 4.339385 3.160767 0.000000 2.496830 2.819990 2.798185 4.088095 2.179626 2.709446 5.300265 3.434415 4.469050 1.095555 4.218920 3.143056 3.491239 6.524500 3.914439 5.864910 2.172067 6.765242 3.437763 4.151357 4.413243 4.991988 5.167901 4.710862 6.380878 6.516934 7.049723 3.409033 2.390327 5.472870 4.342683 3.940265 0.000000 2.758457 4.107874 2.647546 4.031483 3.032071 2.200290 4.481632 3.928241 5.218897 3.320818 5.177587 1.093716 3.452484 5.891361 4.841719 6.469670 4.368563 6.757623 5.035398 2.159252 3.911891 6.480601 5.290749 3.435546 7.621420 6.645456 7.706569 1.989283 4.508928 3.989704 4.286859 5.352458 3.218850 0.000000 2.688613 2.492024 4.180456 4.972374 4.997630 2.183263 5.562099 6.398920 5.598786 4.749365 2.698080 3.442635 1.092956 6.601977 7.366246 6.625964 5.989066 7.077951 7.197394 3.910726 2.171521 3.518302 3.048241 3.444330 4.403967 4.040074 4.636095 4.561083 2.880063 5.492118 6.874386 5.567604 3.821306 4.364465 0.000000 5.384850 5.734805 4.723981 3.449334 5.896846 6.351704 2.176965 5.980018 3.918973 7.188449 5.461661 6.779187 7.240636 1.095747 7.301045 3.439262 8.322194 2.180469 8.377656 7.937690 8.335331 6.358623 4.757367 8.660469 6.613117 5.100744 6.051313 4.657703 6.552463 2.502934 5.198752 5.014542 7.456075 6.467979 7.253682 0.000000 5.971924 6.500607 4.736509 5.076783 3.450694 6.735071 6.012502 2.174278 5.009464 3.915283 7.649524 6.542792 8.019575 6.770501 1.095918 5.900243 3.436107 6.725292 2.180882 7.680341 8.958815 8.373817 8.346241 8.827735 9.617915 9.591779 10.184024 4.970892 6.287863 6.405079 2.499704 4.609754 5.010290 5.702024 8.416809 7.624040 0.000000 5.381298 4.913961 4.751643 3.445207 5.079201 6.802980 3.912972 5.030113 2.174996 5.994253 4.812865 7.646626 7.611875 3.438212 5.897462 1.095730 6.736389 2.179257 6.698708 9.033143 9.002799 4.922717 5.223847 9.655138 5.418180 5.686932 5.788250 5.532429 5.104629 5.010695 4.659540 2.502823 6.409200 7.387551 7.290629 4.346831 6.211577 0.000000 4.912751 5.109847 4.761234 5.884821 3.448605 5.120722 7.185811 3.914050 5.944430 2.176002 6.469097 5.179133 5.842618 8.316071 3.436785 7.267288 1.095902 8.354904 2.178572 5.949434 6.524009 6.975487 7.547721 6.590489 8.382931 8.860138 9.244239 5.289858 4.429581 7.450829 5.010520 5.147732 2.493304 4.970857 6.171019 9.301760 4.345913 7.582803 0.000000 6.142948 5.998056 5.473194 3.939171 6.282887 7.419979 3.440957 6.211291 3.443397 7.466927 5.613818 8.120824 8.243750 2.181211 7.325711 2.181759 8.416826 1.095830 8.360387 9.429837 9.536285 6.014750 5.357995 10.086438 6.162914 5.523971 5.934435 5.865036 6.556264 4.345873 5.501985 4.347045 7.827836 7.830882 8.010536 2.514781 7.554033 2.513077 9.363395 0.000000 6.248345 6.594110 5.489792 6.274963 3.946444 6.738525 7.477828 3.444048 6.173859 3.445361 7.905067 6.589537 7.771836 8.431526 2.183507 7.299697 2.181283 8.356968 1.095689 7.509541 8.552375 8.459526 8.875196 8.452838 9.825337 10.181169 10.624269 5.889462 6.059992 7.829466 4.347441 5.435928 4.342660 5.991308 8.150877 9.387117 2.516321 7.517999 2.514633 9.268566 0.000000 4.654770 5.843709 5.015130 6.371795 5.363178 3.446717 6.651906 6.269624 7.581458 5.244416 6.762688 2.165083 3.913933 8.027924 6.965283 8.813205 6.064377 9.014086 6.881188 1.096228 3.429653 8.016052 6.728005 2.178948 9.054827 7.945400 9.037287 4.368547 6.200612 5.961356 6.686444 7.688488 4.832056 2.462965 5.006863 8.447282 7.805338 9.741911 6.320740 10.061914 7.669873 0.000000 4.628542 4.864279 5.978569 7.024723 6.671787 3.446111 7.450279 8.047766 7.866099 6.234687 5.151322 3.915410 2.163819 8.594991 8.895588 8.952563 7.297508 9.286852 8.571394 3.429310 1.096173 5.915682 5.198192 2.180392 6.618762 5.991294 6.664046 6.004772 5.147672 7.083933 8.580769 7.851632 5.238522 5.007997 2.484345 9.098720 9.951604 9.691209 7.274541 10.235124 9.430020 4.343454 0.000000 4.058998 2.663105 4.915184 4.832760 5.355298 4.915277 5.747834 6.412071 4.374427 5.231132 2.187498 6.289641 4.756186 6.204139 7.213329 4.946551 6.182704 5.847365 7.115322 7.281624 6.014775 1.097800 3.450552 7.183346 2.178135 3.917398 3.448537 5.895353 2.399564 6.375930 6.818257 4.001222 4.733671 6.744139 3.894674 7.094290 8.118009 5.034939 6.431153 6.530903 7.961194 8.309143 6.244077 0.000000 2.599034 2.710364 3.387946 3.269889 4.842511 3.082706 3.148950 5.900182 4.089432 5.451845 2.175999 4.107847 3.309302 3.889853 7.218474 4.677810 6.858187 4.596724 7.637385 5.036333 4.417931 3.443750 1.093843 5.182857 3.921236 2.183669 3.453253 3.596113 3.724196 3.086758 5.863665 4.659704 5.048553 4.535982 3.101958 4.336354 8.063866 5.548214 7.482146 5.427245 8.721160 5.938635 4.974722 4.350753 0.000000 5.382568 6.166215 6.322416 7.598970 6.846088 3.956487 7.910223 8.030068 8.689822 6.465218 6.793273 3.451849 3.450974 9.207247 8.766688 9.882497 7.363701 10.119462 8.475321 2.184658 2.186835 7.835032 6.732050 1.094872 8.692127 7.720559 8.652984 5.960166 6.481816 7.293319 8.538006 8.735971 5.675552 4.335613 4.348738 9.622147 9.732744 10.747648 7.373115 11.131952 9.260498 2.519907 2.522344 8.150774 6.150632 0.000000 5.879499 4.604474 6.755990 6.311478 7.512440 6.652438 6.796812 8.502529 5.841593 7.600050 3.443166 8.066353 6.261384 6.849039 9.439175 5.889727 8.631378 6.411944 9.500684 8.958421 7.387704 2.168170 3.923726 8.678369 1.096330 3.434701 2.181159 7.609120 4.713983 7.411642 8.698893 5.795291 7.096453 8.601961 5.251856 7.498587 10.273314 5.867285 8.921966 6.773501 10.372002 10.023420 7.388256 2.496080 5.017521 9.567141 0.000000 4.989845 4.634728 5.745136 5.213481 7.159467 5.448071 4.804242 8.126074 5.629538 7.757847 3.436328 6.518674 5.255762 4.850031 9.445723 5.661278 9.131368 5.291109 9.900964 7.262242 6.167567 3.915819 2.165806 7.122095 3.433610 1.096237 2.178885 6.011497 5.509844 4.882257 7.974677 6.266605 7.315237 7.013968 4.701259 4.967456 10.232692 6.307311 9.711243 5.709849 10.969319 8.176825 6.361488 5.013616 2.504089 7.943481 4.345354 0.000000 6.249446 5.350573 7.097273 6.480240 8.251821 6.878889 6.436607 9.227541 6.374010 8.635293 3.940495 8.178852 6.479112 6.291452 10.399358 6.216981 9.875978 6.176716 10.698045 8.972079 7.470467 3.447813 3.451496 8.673601 2.185009 2.185727 1.094984 7.675493 5.897357 6.837519 9.197585 6.743021 8.141856 8.731401 5.592645 6.597972 11.199079 6.464993 10.322576 6.399182 11.686787 9.990416 7.456600 4.352918 4.358988 9.499332 2.519251 2.517835 0.000000 C25H22N2 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 0 328.2808999999998 AuxInfo=1/0/N:18,19,27,24,14,16,15,17,25,26,20,21,7,9,8,10,22,23,12,13,4,5,11,6,3,2,1/E:(1,2)(5,6,7,8)(9,10)(11,12)(13,14,15,16)(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:49NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s3;s3;s1;s4;s5;s4;s5;s2;s6;s6;s7;s8;s9;s10;s14s16;s15s17;s12;s13;s11;s11;s20s21;s22;s23;s25s26;s3;s2;s7;s8;s9;s10;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2125348 0.1828285 0.1249343 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= 109444 LenC2= 18761 LenP2D= 58301. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 7.57D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 306 306 306 307 307 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1073.45600009198 -1073.54403735180 -0.088037259816 -1073.73355590423 -0.189518552428 -1073.12735810287 0.606197801350 -1073.80344923548 -0.676091132609 -1073.86047295830 -0.057023722817 -1073.86244529887 -0.001972340574 -1073.86251761331 -0.000072314434 -1073.86253312010 -0.000015506793 -1073.86265455629 -0.000121436186 -1073.86267069948 -0.000016143189 -1073.86266915283 0.000001546648 -1073.86267092837 -0.000001775541 -1073.86267098112 -0.000000052754 -1073.86267098242 -0.000000001295 -1073.86267098260 -0.000000000179 -1073.86267098268 -0.000000000085 -1073.86267098 17 1.068123726889e+03 -7.126282727774e+03 2.667862548441e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 318724 IEndB= 318724 NGot= 939524096 MDV= 939320923 LenX= 939320923 LenY= 939221886 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523288 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= 770000000 NMat= 150 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 2.06D-14 1.00D-09 XBig12= 5.71D+02 1.08D+01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 2.06D-14 1.00D-09 XBig12= 1.11D+02 1.34D+00. 147 vectors produced by pass 2 Test12= 2.06D-14 1.00D-09 XBig12= 4.87D-01 8.35D-02. 147 vectors produced by pass 3 Test12= 2.06D-14 1.00D-09 XBig12= 1.33D-04 7.77D-04. 102 vectors produced by pass 4 Test12= 2.06D-14 1.00D-09 XBig12= 4.79D-08 2.61D-05. 15 vectors produced by pass 5 Test12= 2.06D-14 1.00D-09 XBig12= 7.18D-12 1.86D-07. 3 vectors produced by pass 6 Test12= 2.06D-14 1.00D-09 XBig12= 3.23D-15 3.54D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 708 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 275.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 312.145 -16.223 283.172 -3.276 -7.044 232.335 551.837 -29.739 500.651 -9.255 -16.987 499.678 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11373.400S 2018-03-30T14:53:35.000+02:00 -14.05000 -14.03854 -9.95425 -9.94511 -9.94156 -9.92042 -9.91631 -9.91083 -9.91067 -9.90997 -9.90896 -9.90784 -9.90661 -9.90647 -9.90612 -9.90521 -9.90355 -9.90046 -9.89906 -9.89808 -9.89713 -9.89498 -9.89466 -9.89382 -9.89210 -9.88869 -9.88724 -0.93120 -0.80433 -0.78404 -0.77510 -0.76285 -0.74305 -0.71155 -0.67922 -0.67673 -0.67284 -0.66930 -0.66630 -0.66410 -0.64382 -0.60842 -0.55952 -0.55395 -0.55053 -0.54481 -0.54203 -0.53857 -0.52522 -0.51146 -0.48698 -0.48062 -0.47061 -0.46524 -0.44605 -0.42870 -0.42559 -0.41843 -0.41186 -0.40064 -0.39534 -0.39075 -0.38775 -0.38361 -0.37816 -0.37576 -0.37385 -0.37099 -0.36817 -0.36346 -0.35789 -0.33248 -0.32969 -0.32360 -0.31982 -0.31339 -0.31139 -0.30746 -0.30698 -0.30037 -0.29761 -0.29404 -0.29046 -0.26341 -0.25638 -0.23247 -0.23097 -0.22639 -0.22023 -0.21659 -0.21346 -0.17419 -0.17004 -0.04780 -0.04436 -0.04180 -0.03546 -0.02999 -0.02330 -0.01904 -0.01106 0.05533 0.07547 0.07912 0.08812 0.09302 0.10221 0.10589 0.10808 0.11348 0.11990 0.12082 0.12837 0.13151 0.13270 0.13516 0.13773 0.14170 0.14351 0.14549 0.14721 0.15251 0.15506 0.15750 0.16328 0.17043 0.17163 0.17352 0.18979 0.19165 0.20159 0.20518 0.21205 0.21937 0.22206 0.22335 0.23104 0.23783 0.24498 0.24745 0.25353 0.25460 0.25809 0.26802 0.27312 0.27352 0.27729 0.28425 0.28818 0.29003 0.29695 0.30372 0.30858 0.31070 0.31867 0.32140 0.32408 0.33105 0.33847 0.34206 0.34855 0.34989 0.35277 0.35441 0.35769 0.35988 0.36678 0.36773 0.37068 0.37325 0.37455 0.37691 0.37848 0.38560 0.38664 0.38982 0.39367 0.40042 0.40788 0.40953 0.41176 0.41472 0.41672 0.42044 0.42467 0.43026 0.43060 0.43740 0.44136 0.44553 0.45480 0.45721 0.46216 0.46908 0.47057 0.47877 0.49068 0.49565 0.50194 0.50679 0.51336 0.51362 0.52688 0.53521 0.56179 0.56261 0.57767 0.58572 0.59579 0.60095 0.60755 0.61089 0.62042 0.62384 0.62952 0.63038 0.63410 0.63823 0.64290 0.65165 0.65592 0.65984 0.66504 0.68189 0.68427 0.69960 0.70326 0.71695 0.72069 0.73465 0.74267 0.76324 0.78212 0.80926 0.82033 0.83656 0.85404 0.87835 0.88752 0.90826 0.91277 0.91325 0.92014 0.92520 0.93314 0.93871 0.95196 0.95569 0.95994 0.97562 0.97719 0.99356 1.00693 1.01222 1.01711 1.02744 1.04226 1.04673 1.05887 1.06656 1.08374 1.09522 1.11439 1.13434 1.14346 1.14838 1.15323 1.16497 1.18496 1.20540 1.21827 1.24648 1.27171 1.28472 1.30657 1.32007 1.37025 1.37780 1.39128 1.40277 1.44721 1.51239 1.51556 1.52695 1.53100 1.62341 1.64630 22.28242 22.31602 22.32948 22.39160 22.54382 22.54612 22.55302 22.56326 22.56473 22.57159 22.57566 22.58095 22.64190 22.64832 22.65090 22.65884 22.67917 22.68804 22.69053 22.70825 22.73844 22.77840 22.78346 22.78561 22.78934 31.56261 31.57281 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 N N C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.207936 -0.476618 -0.348755 0.509084 0.410939 0.426681 -0.457443 -0.366843 -0.349648 -0.415775 0.516086 -0.367234 -0.386266 -0.229929 -0.238857 -0.237884 -0.246795 -0.238971 -0.246808 -0.236127 -0.219565 -0.462482 -0.328880 -0.268071 -0.190997 -0.217823 -0.277086 0.213398 0.289747 0.233270 0.249938 0.244675 0.251329 0.237211 0.270053 0.224902 0.227417 0.224325 0.228418 0.227612 0.230347 0.220915 0.222498 0.218363 0.251587 0.226715 0.218109 0.219639 0.223534 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 27 N N C C C C C C C C C C C C C C C C C C C C C C C C C -0.207936 -0.186872 -0.135357 0.509084 0.410939 0.426681 -0.224173 -0.116904 -0.104973 -0.164445 0.516086 -0.130023 -0.116212 -0.005027 -0.011440 -0.013559 -0.018377 -0.011360 -0.016461 -0.015212 0.002933 -0.244119 -0.077293 -0.041356 0.027112 0.001816 -0.053552 0.00000 -4.23573948e-01 -6.16348867e-01 1.67821579e-01 3.12144875e+02 -1.62226890e+01 2.83172365e+02 -3.27622266e+00 -7.04354980e+00 2.32335331e+02 -12.5500 -6.6107 -2.7004 0.0001 0.0005 0.0006 11.5159 27.3680 36.0522 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.3124 27.3498 35.8228 42.3199 45.3752 56.0233 58.5642 72.3186 73.4866 129.3920 155.5328 185.1082 189.3027 225.2300 244.0691 253.2724 295.5323 310.6209 330.8395 351.5690 379.4165 403.6007 407.2160 408.3484 409.1656 459.0932 487.6165 504.6404 513.8783 529.5457 589.2225 609.2542 612.9216 613.6318 614.6775 617.8792 643.0971 673.6072 690.9894 693.7964 704.1762 706.3092 737.9136 751.3300 753.0262 756.2634 803.4171 814.7648 822.4479 825.7137 847.9693 853.6487 860.1687 873.6225 880.8610 886.5866 929.5391 937.2373 957.5013 960.1201 976.9248 977.6061 978.1583 980.5506 980.8595 981.6198 990.1031 991.1351 993.6723 995.6566 998.2136 1020.8992 1027.1966 1029.1505 1033.2292 1080.7934 1083.8001 1086.6229 1092.7011 1165.1039 1168.3803 1171.7065 1173.1475 1173.5203 1179.8095 1186.9651 1191.2049 1193.5884 1194.9154 1215.0183 1256.9599 1269.1593 1285.7637 1314.9618 1318.4824 1326.3647 1337.8899 1351.0918 1378.2699 1382.5597 1383.8265 1388.1308 1429.6066 1434.0402 1442.8755 1445.3558 1476.7323 1480.8057 1484.8527 1486.8962 1495.6005 1583.1937 1589.7393 1596.0946 1596.3610 1610.9064 1612.6980 1614.0251 1620.5576 2994.5243 3108.8050 3111.4860 3120.8211 3124.3685 3124.7202 3125.6519 3126.2389 3132.5657 3136.3009 3136.8546 3138.2284 3146.8077 3147.5179 3154.2040 3158.3035 3163.3806 3163.7040 3164.1189 3170.0934 3175.0723 3473.8169 5.2849 5.1875 4.8681 4.1088 3.8727 4.2228 3.9589 4.3830 4.4521 5.6051 4.8018 4.3761 4.5348 4.6234 4.7450 5.2741 5.1497 4.6866 5.1075 1.3081 3.8255 2.8092 2.8293 2.9228 2.9085 3.6560 3.8432 2.8825 2.8522 5.4775 6.3551 5.1423 6.3409 6.3977 6.3856 6.2876 6.2557 5.1390 1.9654 1.9343 1.7638 2.1363 1.7088 2.0174 1.8424 1.7677 3.9623 1.9900 1.8062 1.3055 3.4416 1.3070 1.2625 2.7657 1.4612 1.5180 1.4706 1.6834 1.3623 1.4053 1.4127 2.7924 1.4275 2.5150 1.9284 1.7291 4.6172 3.8606 5.8712 1.3572 1.3445 2.1438 2.2902 2.1681 2.0210 1.6196 1.6113 1.6039 1.6067 1.8943 1.1800 1.1165 1.0555 1.0927 1.1245 2.7993 1.1182 1.2156 1.2307 2.1723 2.3256 1.5142 1.7020 1.4810 1.5422 1.3666 1.3986 1.9221 6.1936 5.2411 5.4690 5.7949 2.2071 2.2134 2.1751 2.4875 1.9388 2.1998 2.2568 2.4946 1.9547 6.1908 6.0034 5.6888 5.8021 5.9864 5.9747 6.1056 6.1629 1.0819 1.0870 1.0880 1.0850 1.0847 1.0857 1.0871 1.0863 1.0893 1.0911 1.0932 1.0917 1.0960 1.0959 1.0927 1.0954 1.1015 1.1014 1.0962 1.0984 1.0970 1.0768 0.0004 0.0023 0.0037 0.0043 0.0047 0.0078 0.0080 0.0135 0.0142 0.0553 0.0684 0.0883 0.0957 0.1382 0.1665 0.1993 0.2650 0.2664 0.3294 0.0953 0.3245 0.2696 0.2764 0.2871 0.2869 0.4540 0.5384 0.4325 0.4438 0.9050 1.3000 1.1246 1.4035 1.4193 1.4215 1.4143 1.5243 1.3739 0.5529 0.5486 0.5153 0.6279 0.5482 0.6710 0.6155 0.5957 1.5069 0.7783 0.7198 0.5244 1.4580 0.5612 0.5504 1.2437 0.6680 0.7030 0.7487 0.8712 0.7359 0.7632 0.7943 1.5724 0.8047 1.4247 1.0931 0.9816 2.6668 2.2344 3.4156 0.7927 0.7893 1.3165 1.4237 1.3529 1.2712 1.1147 1.1151 1.1158 1.1303 1.5151 0.9491 0.9031 0.8558 0.8866 0.9222 2.3237 0.9349 1.0204 1.0353 1.8895 2.1648 1.4370 1.6578 1.5088 1.5796 1.4165 1.4750 2.0673 6.9320 5.9025 6.1706 6.5790 2.6576 2.6819 2.6680 3.0617 2.4911 2.8421 2.9316 3.2495 2.5761 9.1425 8.9393 8.5387 8.7116 9.1528 9.1553 9.3713 9.5359 5.7163 6.1897 6.2063 6.2261 6.2388 6.2459 6.2574 6.2552 6.2977 6.3232 6.3377 6.3349 6.3942 6.3964 6.4052 6.4376 6.4942 6.4950 6.4661 6.5035 6.5160 7.6557 0.0558 0.5515 0.6069 0.1519 0.0040 0.3548 0.2816 0.0625 0.2769 0.2944 0.6707 1.6080 0.5388 1.6871 0.3136 0.3021 3.1558 0.3842 8.1233 75.0703 54.8954 0.8976 2.1731 0.2493 0.2726 9.1666 1.4689 13.8143 18.7332 7.5452 3.1172 21.1152 1.3432 1.8867 0.2433 6.1486 16.5367 14.0606 39.6353 41.0374 46.9317 24.4700 60.5629 72.4146 64.2520 45.0840 4.4018 11.6170 2.7622 0.6447 7.9116 2.9519 0.3905 7.2208 7.9432 4.2266 0.8663 3.6673 0.1610 0.0339 0.9709 0.2748 1.1500 1.1363 1.1783 0.4115 6.5410 0.7279 4.3530 0.6444 0.1629 10.6200 8.1730 8.2519 16.3097 4.5390 13.6932 5.0824 5.3466 4.5496 1.0587 0.6107 0.1638 0.3217 7.5106 28.8067 0.7056 0.0680 1.1888 3.1641 147.2850 13.8610 4.8589 10.1341 14.9821 1.7295 23.5537 30.4824 10.5741 28.6878 3.6212 1.2989 3.9698 16.3482 13.6233 2.0129 109.6866 26.1867 18.0606 72.1950 88.3924 2.8883 2.9553 3.8220 3.8528 40.6491 139.7973 11.6354 102.9483 8.8603 12.8557 7.4534 4.3202 6.2872 0.3626 0.0838 0.4540 13.3244 13.8859 29.6233 15.0174 42.2562 33.1779 43.2386 41.3275 30.5603 17.4297 18.5302 7.1127 4.9164 36.7781 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.02 -0.01 0.02 0.06 -0.01 0.00 0.03 0.00 0.01 0.02 -0.02 0.06 -0.01 0.01 -0.04 0.00 -0.01 0.05 0.09 -0.03 0.10 -0.07 0.07 -0.13 -0.06 -0.04 0.08 0.01 -0.03 0.00 0.05 0.02 -0.05 -0.01 -0.02 0.06 -0.02 -0.01 0.06 0.07 -0.06 0.15 -0.10 0.07 -0.18 -0.08 -0.07 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