Gaussian 09 GINC-KIMIK2066 CBGUSER 000135624 EM64L-G09RevD.01 9-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 392.2305999999997 0 1 AuxInfo=1/0/N:17,26,13,30,28,29,12,24,15,27,10,25,14,20,21,11,22,19,23,18,16,9,8,6,5,7,3,4,2,1/CRV:4.3,5.3,6.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,24.1,26.1,28.1/rA:48OOOO1OO1O1OCCCCCC3C3C3CC3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s1s9;s9;s10;s9;s11;s12s14;s2s4s11;s13;s3s14;s5s15;s18;s19s20;s6s20;s7s21;s22;s23s24;s2;s8s25;s24;s27;s28s29;s10;s11;s12;s12;s13;s13;s17;s17;s17;s3;s5;s26;s26;s26;s28;s29;s30;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5277.inp" -scrdir="/scratch/" chk=000135624.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000135624 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 16 16 16 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 2 2 3 3 4 5 5 6 7 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 15 17 17 17 18 19 20 20 21 22 23 24 24 25 26 26 26 27 28 28 29 29 30 9 10 16 26 18 40 16 19 41 22 23 27 48 10 11 13 12 31 14 16 32 15 33 34 17 35 36 15 18 19 37 38 39 20 21 21 22 23 24 25 25 28 27 42 43 44 29 30 45 30 46 47 1.4348 1.4325 1.3635 1.4312 1.3681 0.9687 1.2236 1.3677 0.9715 1.2249 1.2248 1.3637 0.9687 1.5053 1.4998 1.4885 1.4921 1.0811 1.5159 1.498 1.0978 1.5092 1.0968 1.0933 1.5309 1.0977 1.0963 1.4081 1.4061 1.4048 1.095 1.0941 1.0944 1.3997 1.3996 1.3927 1.4774 1.4774 1.477 1.477 1.3963 1.4 1.4 1.0941 1.0932 1.0941 1.3952 1.3951 1.0867 1.3934 1.0868 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 16 18 19 27 1 1 10 10 11 1 1 9 9 12 9 9 9 14 14 16 10 10 10 15 15 33 9 9 9 17 17 35 11 11 15 12 12 14 2 2 4 13 13 13 37 37 38 3 3 14 5 5 15 18 18 21 19 19 20 6 6 20 7 7 21 22 22 25 23 23 24 2 2 2 42 42 43 8 8 25 24 24 30 27 27 30 28 28 29 2 3 5 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 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 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 26 40 41 48 11 13 11 13 13 12 31 12 31 31 14 16 32 16 32 32 15 33 34 33 34 34 17 35 36 35 36 36 15 18 18 14 19 19 4 11 11 37 38 39 38 39 39 14 20 20 15 21 21 21 22 22 20 23 23 20 24 24 21 25 25 25 28 28 24 27 27 42 43 44 43 44 44 25 29 29 30 45 45 30 46 46 29 47 47 115.4418 110.8787 108.4783 110.7999 116.049 112.3674 119.883 118.5812 117.2666 114.0611 117.9104 120.19 120.1627 114.2366 111.8428 112.4023 108.0714 111.1087 107.2057 105.8413 111.5682 110.6527 106.22 108.9067 112.0452 107.3577 112.7402 110.6479 110.0792 108.09 108.9605 106.079 121.9359 118.8199 119.2287 121.7172 118.756 119.4716 126.414 109.5288 124.0571 110.7998 111.6363 110.1301 107.8624 108.2798 108.0147 118.3359 120.8239 120.8375 118.0969 121.1367 120.7617 119.8458 119.6343 120.5191 119.8479 119.6338 120.5179 120.5248 120.4391 119.0361 120.5218 120.4447 119.0335 120.4461 119.6342 119.9196 120.4473 119.6319 119.9208 110.2486 108.1109 110.2138 108.7443 110.7229 108.7334 123.0546 116.9697 119.9757 119.9771 121.3406 118.6823 120.1017 120.4165 119.4819 120.1051 119.9412 119.9537 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 26 26 16 16 16 40 40 41 41 48 48 11 11 13 13 1 1 1 10 10 10 13 13 13 1 1 1 10 10 10 11 11 11 1 1 1 9 9 9 31 31 31 9 9 16 16 32 32 9 9 14 14 32 32 10 10 33 33 34 34 9 9 9 35 35 35 36 36 36 11 11 18 18 11 11 15 15 12 12 14 14 3 3 14 14 5 5 15 15 18 18 22 22 18 18 21 21 19 19 20 20 6 6 20 20 7 7 21 21 22 22 28 28 22 22 25 25 23 23 24 24 8 8 25 25 24 24 45 45 27 27 46 46 2 2 2 2 2 3 3 5 5 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 25 27 27 27 27 28 28 28 28 29 29 29 29 16 16 26 26 26 18 18 19 19 27 27 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 16 16 16 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 28 28 28 28 27 27 27 27 29 29 29 29 30 30 30 30 30 30 30 30 4 11 42 43 44 14 20 15 21 25 29 12 31 12 31 14 16 32 14 16 32 14 16 32 17 35 36 17 35 36 17 35 36 15 33 34 15 33 34 15 33 34 15 18 15 18 15 18 2 4 2 4 2 4 14 19 14 19 14 19 37 38 39 37 38 39 37 38 39 12 19 12 19 3 20 3 20 5 21 5 21 21 22 21 22 20 23 20 23 19 23 19 23 6 24 6 24 7 25 7 25 25 28 25 28 24 27 24 27 23 27 23 27 30 45 30 45 8 29 8 29 30 46 30 46 29 47 29 47 28 47 28 47 -0.0107 179.9764 -61.1702 -179.922 61.3595 -162.9582 16.4567 -52.6776 128.102 0.0654 -179.9368 -2.5909 149.9567 -158.7629 -6.2152 -92.3433 33.4524 149.8811 -25.5767 100.219 -143.3524 130.9007 -103.3035 13.1251 150.0005 28.82 -88.1082 85.065 -36.1155 -153.0437 -71.7272 167.0924 50.1641 95.8054 -25.6172 -141.8291 29.6319 -91.7907 151.9974 -124.4478 114.1296 -2.0823 27.1142 -154.329 -99.3882 79.1686 145.4068 -36.0365 56.2448 -123.7677 -177.5619 2.4256 -61.513 118.4745 -29.207 153.509 93.2233 -84.0607 -148.1617 34.5543 -58.1158 62.1267 -177.8904 64.5093 -175.2481 -55.2653 179.3633 -60.3942 59.5887 0.6536 177.9186 -177.8974 -0.6324 0.7433 -178.6715 179.3398 -0.075 -0.9074 178.316 -178.2536 0.9698 -178.9392 0.7399 0.461 -179.8599 178.612 -1.14 -0.5876 179.6603 -0.1302 179.6196 -179.8065 -0.0566 0.3491 -179.6799 -179.974 -0.003 -0.2504 179.8225 179.9992 0.0721 -179.9803 -0.0028 0.0487 -179.9738 -179.9535 0.0423 -0.0264 179.9694 -0.0328 179.9714 179.9897 -0.0061 -179.9783 0.0269 -0.0007 -179.9955 -0.0005 -179.9982 179.9954 -0.0024 -179.9803 0.0024 0.0176 -179.9998 0.0159 -179.9991 -179.9892 -0.0041 -0.0243 179.9906 179.9928 0.0078 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 284 288 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 48 48 48 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= 23436 NPrTT= 121962 LenC2= 19104 LenP2D= 58915. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 8.62D-05 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 284 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00356 0.00481 0.00606 0.00817 0.00921 0.01125 0.01145 0.01279 0.01307 0.01456 0.01523 0.01563 0.01609 0.01631 0.01751 0.01780 0.01807 0.01895 0.01954 0.01961 0.02067 0.02113 0.02119 0.02125 0.02140 0.02158 0.02161 0.02168 0.02175 0.02312 0.02487 0.03417 0.03756 0.04003 0.04745 0.04999 0.05401 0.05551 0.05695 0.05966 0.06532 0.08427 0.09240 0.09707 0.09825 0.10258 0.10414 0.10765 0.12234 0.13500 0.13933 0.15283 0.15625 0.15840 0.15914 0.15994 0.16000 0.16000 0.16000 0.16002 0.16013 0.16132 0.16689 0.18022 0.18501 0.19464 0.20451 0.21733 0.22093 0.22687 0.23014 0.23631 0.23699 0.24657 0.24944 0.24968 0.24992 0.24996 0.24998 0.25014 0.25195 0.25544 0.25981 0.27264 0.27811 0.29376 0.29669 0.30366 0.30773 0.31246 0.31830 0.32554 0.32710 0.32794 0.33275 0.33709 0.33924 0.33964 0.34019 0.34189 0.34208 0.34288 0.34320 0.34340 0.34344 0.34441 0.34540 0.35077 0.35192 0.35231 0.35266 0.35811 0.37042 0.38050 0.39371 0.40425 0.41313 0.41778 0.42294 0.44148 0.44610 0.45294 0.45606 0.45954 0.46369 0.46944 0.49297 0.50852 0.51894 0.52197 0.52831 0.53872 0.60084 0.73564 0.83953 0.90218 0.92617 0.93184 RFO step: Lambda=-1.35195622D-06. 1 2 3 0.00176068 0.00000211 0.00000000 0.00000096 0.00000022 0.00000022 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 2.88177 2.85222 2.62792 2.80453 2.58949 2.00141 2.35518 2.63035 1.87322 2.46736 2.45604 2.58753 1.97774 2.83614 2.90749 2.87446 2.88149 2.07511 2.86417 2.91910 2.08640 2.88077 2.09724 2.09666 2.92353 2.09009 2.09093 2.64520 2.69786 2.72224 2.08930 2.08916 2.08667 2.69972 2.68371 2.72297 2.76782 2.79394 2.78195 2.78587 2.70132 2.66601 2.71891 2.08371 2.07622 2.08355 2.68829 2.67722 2.06596 2.65670 2.06689 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2.09718 2.05848 2.12742 2.05987 2.14843 2.07488 2.09657 2.10457 2.08204 2.13811 2.07290 2.07216 2.07793 2.09543 2.10983 2.13191 2.07931 2.07197 1.92114 1.82889 1.91820 1.94184 1.91077 1.94176 2.12266 2.06860 2.09193 2.08758 2.07142 2.12418 2.09649 2.06043 2.12627 2.10857 2.09072 2.08390 0.05487 -3.08088 -1.05481 3.13891 1.05105 3.13559 -0.00083 0.09284 -3.04749 -0.00192 3.13976 0.02856 2.70811 -2.66943 0.01012 -1.62748 0.53254 2.53929 -0.45831 1.70171 -2.57473 2.25545 -1.86771 0.13903 2.68757 0.55879 -1.46078 1.49658 -0.63221 -2.65178 -1.20149 2.95292 0.93334 1.62252 -0.51589 -2.52794 0.39364 -1.74476 2.52637 -2.29417 1.85061 -0.16144 0.49311 -2.68652 -1.65975 1.44381 2.61345 -0.56618 1.19869 -1.93686 -2.88503 0.26260 -0.84403 2.30360 -0.38465 2.76850 1.73284 -1.39719 -2.48880 0.66436 -1.06559 1.04075 3.12630 1.04500 -3.13184 -1.04630 3.10027 -1.07657 1.00897 -0.06029 3.06963 3.11998 -0.03328 0.03907 -3.10764 -3.13929 -0.00282 0.04109 -3.10181 -3.08901 0.05128 -3.12456 0.00195 0.02236 -3.13431 3.10911 -0.02965 -0.03120 3.11322 -0.00513 3.13375 -3.13104 0.00785 0.00628 -3.13230 3.13252 -0.00606 -0.01464 3.13266 3.12981 -0.00608 -3.13610 0.00536 0.00247 -3.13926 -3.13333 0.00551 0.00277 -3.14157 -0.00096 -3.13982 3.14077 0.00191 3.14128 -0.00109 -0.00045 3.14036 0.00038 -3.14130 3.13932 -0.00236 -3.14031 0.00111 0.00136 -3.14039 -0.00060 3.14121 -3.14138 0.00043 0.00013 3.14151 -3.14129 0.00009 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000273 0.000057 0.009327 0.001761 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.579369e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 2 2 3 3 4 5 5 6 7 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 15 17 17 17 18 19 20 20 21 22 23 24 24 25 26 26 26 27 28 28 29 29 30 9 10 16 26 18 40 16 19 41 22 23 27 48 10 11 13 12 31 14 16 32 15 33 34 17 35 36 15 18 19 37 38 39 20 21 21 22 23 24 25 25 28 27 42 43 44 29 30 45 30 46 47 1.525 1.5093 1.3906 1.4841 1.3703 1.0591 1.2463 1.3919 0.9913 1.3057 1.2997 1.3693 1.0466 1.5008 1.5386 1.5211 1.5248 1.0981 1.5157 1.5447 1.1041 1.5244 1.1098 1.1095 1.5471 1.106 1.1065 1.3998 1.4276 1.4405 1.1056 1.1055 1.1042 1.4286 1.4202 1.4409 1.4647 1.4785 1.4721 1.4742 1.4295 1.4108 1.4388 1.1027 1.0987 1.1026 1.4226 1.4167 1.0933 1.4059 1.0937 1.095 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 16 18 19 27 1 1 10 10 11 1 1 9 9 12 9 9 9 14 14 16 10 10 10 15 15 33 9 9 9 17 17 35 11 11 15 12 12 14 2 2 4 13 13 13 37 37 38 3 3 14 5 5 15 18 18 21 19 19 20 6 6 20 7 7 21 22 22 25 23 23 24 2 2 2 42 42 43 8 8 25 24 24 30 27 27 30 28 28 29 2 3 5 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 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 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 26 40 41 48 11 13 11 13 13 12 31 12 31 31 14 16 32 16 32 32 15 33 34 33 34 34 17 35 36 35 36 36 15 18 18 14 19 19 4 11 11 37 38 39 38 39 39 14 20 20 15 21 21 21 22 22 20 23 23 20 24 24 21 25 25 25 28 28 24 27 27 42 43 44 43 44 44 25 29 29 30 45 45 30 46 46 29 47 47 115.5183 105.9746 111.2701 106.1249 113.7769 114.5999 117.2163 120.7071 117.1889 116.2232 112.6448 121.322 117.7125 115.7895 114.0014 109.3636 108.8721 110.1202 108.486 105.651 114.0262 107.8525 107.2211 110.0217 110.1368 107.3246 112.7036 108.2332 108.4577 110.0725 110.2172 106.9658 122.7197 117.7511 119.4939 120.6816 119.1844 120.1307 124.1024 109.0616 126.8329 111.4466 111.8076 110.3956 107.7676 107.8458 107.3943 117.6635 121.572 120.7638 120.0432 118.5892 121.3675 120.163 117.9334 121.8974 118.0234 123.0963 118.88 120.1411 120.5755 119.2832 122.5236 118.7533 118.7223 119.0615 120.0593 120.8791 122.1541 119.1223 118.7233 110.0758 104.7878 109.9128 111.2564 109.4726 111.2531 121.6056 118.5374 119.857 119.6083 118.6889 121.7028 120.1145 118.0633 121.8222 120.8176 119.7878 119.3946 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 26 26 16 16 16 40 40 41 41 48 48 11 11 13 13 1 1 1 10 10 10 13 13 13 1 1 1 10 10 10 11 11 11 1 1 1 9 9 9 31 31 31 9 9 16 16 32 32 9 9 14 14 32 32 10 10 33 33 34 34 9 9 9 35 35 35 36 36 36 11 11 18 18 11 11 15 15 12 12 14 14 3 3 14 14 5 5 15 15 18 18 22 22 18 18 21 21 19 19 20 20 6 6 20 20 7 7 21 21 22 22 28 28 22 22 25 25 23 23 24 24 8 8 25 25 24 24 45 45 27 27 46 2 2 2 2 2 3 3 5 5 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 25 27 27 27 27 28 28 28 28 29 29 29 16 16 26 26 26 18 18 19 19 27 27 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 16 16 16 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 28 28 28 28 27 27 27 27 29 29 29 29 30 30 30 30 30 30 30 4 11 42 43 44 14 20 15 21 25 29 12 31 12 31 14 16 32 14 16 32 14 16 32 17 35 36 17 35 36 17 35 36 15 33 34 15 33 34 15 33 34 15 18 15 18 15 18 2 4 2 4 2 4 14 19 14 19 14 19 37 38 39 37 38 39 37 38 39 12 19 12 19 3 20 3 20 5 21 5 21 21 22 21 22 20 23 20 23 19 23 19 23 6 24 6 24 7 25 7 25 25 28 25 28 24 27 24 27 23 27 23 27 30 45 30 45 8 29 8 29 30 46 30 46 29 47 29 47 28 47 28 2.9981 -176.3918 -60.433 179.8514 60.2229 179.6924 -0.0109 5.2502 -174.6883 -0.1127 179.8885 1.6274 155.1277 -152.9347 0.5656 -93.2837 30.4688 145.4508 -26.2896 97.4629 -147.5552 129.1795 -107.068 7.9139 153.9745 32.0007 -83.711 85.7397 -36.2341 -151.9457 -68.8291 169.1971 53.4855 93.0088 -29.4974 -144.7977 22.6034 -99.9028 144.7969 -131.3752 106.1186 -9.1817 28.2812 -153.8937 -95.0618 82.7632 149.7608 -32.4141 68.5876 -110.7812 -165.403 15.2282 -48.446 132.1852 -22.093 158.571 99.2178 -80.1182 -142.6705 37.9935 -61.0455 59.6392 179.1307 59.8838 -179.4316 -59.9401 177.6352 -61.6802 57.8113 -3.44 175.8897 178.7713 -1.8989 2.2549 -178.0394 -179.8473 -0.1416 2.2989 -177.7643 -177.0409 2.8959 -179.0396 0.0768 1.2663 -179.6173 178.1969 -1.6239 -1.7407 178.4384 -0.3124 179.5162 -179.393 0.4356 0.3852 -179.461 179.4854 -0.3608 -0.8193 179.4973 179.3613 -0.3221 -179.6755 0.3181 0.17 -179.8364 -179.5482 0.2889 0.1473 -180.0155 -0.0714 -179.9092 179.935 0.0972 179.9849 -0.0653 -0.0216 179.9283 0.037 -179.9643 179.8798 -0.1214 -179.9298 0.0626 0.0714 -179.9362 -0.0313 179.9804 -179.9796 0.0321 0.0059 179.9943 -179.9862 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 392.2305999999997 AuxInfo=1/0/N:17,26,13,30,28,29,12,24,15,27,10,25,14,20,21,11,22,19,23,18,16,9,8,6,5,7,3,4,2,1/CRV:4.3,5.3,6.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,24.1,26.1,28.1/rA:48OOOO1OO1O1OCCCCCC3C3C3CC3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s1s9;s9;s10;s9;s11;s12s14;s2s4s11;s13;s3s14;s5s15;s18;s19s20;s6s20;s7s21;s22;s23s24;s2;s8s25;s24;s27;s28s29;s10;s11;s12;s12;s13;s13;s17;s17;s17;s3;s5;s26;s26;s26;s28;s29;s30;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.012274 0.000000 5.242936 4.163636 0.000000 3.560590 2.310197 3.352200 0.000000 5.202151 6.888322 5.520663 5.476688 0.000000 7.452528 6.589521 2.511960 5.299334 5.986644 0.000000 7.429389 8.522326 5.984089 6.802836 2.519362 5.342850 0.000000 9.887010 10.634397 7.495135 8.789692 5.078970 6.003311 2.562735 0.000000 1.434817 2.823306 4.195802 3.478740 5.082216 6.462622 7.055336 9.402857 0.000000 1.432513 4.039828 5.078265 4.161354 4.171027 7.040332 6.441879 8.930701 1.505265 0.000000 2.489584 2.338466 2.788982 2.407068 4.934208 5.134711 6.514495 8.680043 1.499783 2.600914 0.000000 2.453863 4.680315 4.930339 4.002550 2.777524 6.505436 5.128393 7.658023 2.598298 1.492116 3.003433 0.000000 2.428927 3.295673 4.916810 4.634244 6.348523 7.250908 8.261105 10.548164 1.488470 2.573934 2.551537 3.914293 0.000000 3.323670 3.678425 2.382189 2.758811 3.665012 4.201713 5.018211 7.166215 2.497806 2.878805 1.515890 2.548519 3.702306 0.000000 3.312748 4.611221 3.666508 3.528562 2.377793 5.016019 4.200272 6.599967 2.889606 2.481895 2.557120 1.509217 4.221625 1.408098 0.000000 2.809749 1.363479 3.221937 1.223603 5.667981 5.535971 7.193092 9.288092 2.491103 3.495515 1.497951 3.755270 3.476844 2.485425 3.430264 0.000000 3.727787 4.454619 4.869873 5.556140 6.494290 6.957812 8.143829 10.278108 2.514173 3.355873 3.201364 4.505335 1.530945 3.974736 4.525253 4.445849 0.000000 4.684088 4.402072 1.368098 3.228001 4.153126 2.796280 4.764824 6.535653 3.757512 4.264297 2.515938 3.826693 4.758504 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9.000925 7.492546 8.101973 9.647430 6.271332 6.600906 7.970887 9.215000 4.976732 5.776361 3.824268 4.357529 2.497632 3.831290 1.410792 2.470586 9.854912 2.845447 0.000000 10.870193 10.756003 7.140747 9.193422 6.654881 5.096575 4.224283 2.399944 10.114914 10.017195 9.027561 8.864665 11.138286 7.614667 7.508614 9.554791 10.719162 6.569044 6.319809 5.181760 5.016721 4.306195 3.816239 2.834049 2.476241 11.598353 1.422579 2.454446 0.000000 10.833786 10.340787 6.554004 8.952754 7.208025 4.260515 5.057746 3.686679 9.969636 10.081832 8.760427 9.068891 10.901143 7.460229 7.614739 9.244259 10.443979 6.242573 6.610525 4.977909 5.210226 3.793596 4.318341 2.443854 2.844403 11.160306 2.450933 1.416722 1.405867 0.000000 2.181778 5.031296 5.995440 5.086765 4.849360 7.956321 7.283048 9.698640 2.234076 1.098104 3.550021 2.233354 2.808378 3.867451 3.408460 4.474008 3.446854 5.229328 4.560301 6.038072 5.769155 7.439214 7.027617 8.452597 8.257360 6.177798 9.496178 9.788506 10.705851 10.828437 0.000000 3.426857 2.505803 2.368544 3.202545 5.808772 4.803646 7.235454 9.111014 2.164513 3.448680 1.104073 3.979163 2.614162 2.139474 3.389797 2.127287 2.893176 2.619612 4.574896 4.027997 4.849477 4.944779 6.291667 6.364160 6.899806 3.947463 8.335594 7.395265 9.143185 8.727694 4.257036 0.000000 2.621124 4.863322 5.452984 3.617515 3.118242 7.048805 5.621483 8.066653 3.197321 2.143443 3.479152 1.109812 4.620051 3.129874 2.171193 3.764343 5.424595 4.391192 3.002435 4.874062 4.317527 6.316046 5.466630 7.151788 6.779439 5.678314 7.951235 8.534307 9.218964 9.466423 2.856952 4.558193 0.000000 3.413635 5.886792 5.726774 4.973002 2.596210 7.131228 5.149125 7.628581 3.452910 2.134905 3.968265 1.109503 4.596269 3.375861 2.172429 4.829498 4.951673 4.556436 2.721759 4.847308 4.100261 6.291085 5.129411 7.007370 6.507081 6.965177 7.609932 8.408332 8.922305 9.263154 2.337879 4.858615 1.787744 0.000000 2.610645 4.153805 5.978206 5.364783 6.963472 8.287109 9.148443 11.410105 2.142385 2.741792 3.522317 4.247646 1.106027 4.613897 4.920304 4.318784 2.188892 5.776526 6.285016 6.962634 7.196796 8.165488 8.603552 9.427265 9.594807 5.320106 10.953682 10.614761 11.990864 11.832540 2.551765 3.685752 4.802098 4.716900 0.000000 2.997739 2.874540 4.924607 4.598193 7.338247 7.346414 9.246404 11.339093 2.145634 3.480671 2.809422 4.776777 1.106475 4.204600 4.986992 3.388178 2.191078 5.098820 6.379253 6.454457 7.023185 7.474517 8.485319 8.860327 9.273862 4.111001 10.692568 9.924923 11.587480 11.238298 3.798013 2.575232 5.281406 5.519059 1.778142 0.000000 4.070889 5.330172 5.214441 6.080618 6.167364 7.092890 7.913239 9.963584 2.841372 3.226136 3.649770 4.211700 2.206037 4.087880 4.371676 5.065429 1.105611 4.914062 5.417792 5.838585 6.074925 6.904008 7.332284 8.032428 8.195999 6.767132 9.479184 9.154918 10.447066 10.296740 3.023176 3.528770 5.191662 4.377713 2.549224 3.117416 0.000000 4.327649 4.402154 3.932450 5.402659 6.564941 5.935023 7.998474 9.852471 2.836000 3.866032 2.948645 4.730136 2.210516 3.592968 4.423394 4.287381 1.105536 4.064801 5.501114 5.190253 5.838558 6.038582 7.163403 7.326515 7.786470 5.862444 9.145213 8.313177 9.949964 9.576104 4.126755 2.322006 5.625703 5.217958 3.119053 2.568407 1.786217 0.000000 4.708526 5.194690 5.662767 6.571061 7.763139 7.710559 9.445665 11.404854 3.505687 4.388091 4.216576 5.598362 2.191665 5.088525 5.710642 5.386130 1.104216 5.772930 6.875366 6.900216 7.409613 7.805474 8.729261 9.066346 9.449870 6.543628 10.783418 10.064958 11.633211 11.304283 4.260604 3.746537 6.450602 5.955133 2.533028 2.521934 1.786038 1.780837 0.000000 6.344826 5.000004 1.059100 4.501508 5.989101 1.497174 6.080127 7.142362 5.255663 6.057960 3.822406 5.770404 5.923572 3.257948 4.391150 4.261413 5.698499 1.948905 4.620725 2.417963 3.853647 2.216276 4.816180 3.642201 4.693812 5.970671 6.029037 4.311137 6.446387 5.719114 6.948374 3.399977 6.279375 6.488108 6.994384 5.927955 6.041344 4.735441 6.490730 0.000000 4.872473 6.858672 6.007361 5.345683 0.991267 6.831088 3.593615 6.086978 4.937494 3.830155 4.952331 2.359136 6.245789 3.885220 2.495709 5.586388 6.530041 4.666099 1.980179 4.429972 3.257680 5.759693 3.877677 6.135431 5.344270 7.794065 6.260331 7.533320 7.643082 8.184892 4.233937 5.852742 2.460757 1.914047 6.516485 7.069744 5.984684 6.563750 7.587839 6.544482 0.000000 4.898111 2.131157 4.926202 2.717126 8.118270 6.874896 9.520117 11.251446 4.971558 5.984692 4.154992 6.328530 5.585223 5.087180 6.030222 2.724836 6.649040 5.392941 7.074001 6.556338 7.333853 7.209839 8.627375 8.519220 9.121691 1.102653 10.465515 9.359256 11.154961 10.652029 6.929825 4.265148 6.103323 7.436978 6.234594 4.940850 7.422278 6.368668 7.255721 5.624112 8.035823 0.000000 4.665583 2.059615 5.792362 3.810075 8.937465 8.020814 10.621575 12.516442 4.788970 5.933731 4.448185 6.684575 4.960603 5.744473 6.676899 3.310044 6.147337 6.291716 7.926789 7.613477 8.364688 8.381605 9.761806 9.772883 10.360687 1.098688 11.756956 10.664724 12.503471 12.003496 6.684363 4.434238 6.554048 7.745009 5.425039 4.106712 7.033763 6.077569 6.534030 6.621539 8.721099 1.816969 0.000000 3.827249 2.129039 5.783287 2.747842 7.829751 7.930217 9.646695 11.646953 4.399122 5.169423 4.111344 5.667771 5.054679 5.175315 5.812343 2.720776 6.399981 5.913319 6.993030 7.094210 7.587639 8.030500 8.935544 9.311742 9.686319 1.102565 11.034614 10.328959 11.902968 11.579390 5.999786 4.536315 5.285212 6.732038 5.421044 4.527891 7.075451 6.416042 7.011643 6.650983 7.530679 1.800568 1.816862 0.000000 9.851300 8.858082 4.967445 7.798538 7.322850 2.498668 5.819178 5.307439 8.857993 9.276281 7.517268 8.517681 9.644054 6.451920 6.994726 7.940423 9.187714 5.066196 6.358983 4.148061 4.971641 2.691516 4.699795 2.160181 3.450093 9.663032 3.938544 1.093260 3.452679 2.197771 10.093048 7.279398 8.971111 8.920979 10.663347 9.813085 9.242402 8.215300 9.972142 3.986431 8.217851 9.116084 10.401525 10.235675 0.000000 11.857414 11.822222 8.233963 10.207465 7.411590 6.172774 4.852292 2.602152 11.135744 10.972613 10.081276 9.773713 12.171327 8.649255 8.466519 10.604303 11.737368 7.641088 7.217500 6.241754 5.973884 5.399678 4.674425 3.927565 3.455117 12.647346 2.164254 3.455542 1.093750 2.189595 11.630521 10.219803 10.102081 9.765591 13.001522 12.646988 11.422512 10.986050 12.649045 7.536787 8.391839 12.193807 13.565866 12.924688 4.373752 0.000000 11.817897 11.157979 7.324447 9.835269 8.302826 4.920472 6.127115 4.562466 10.918450 11.098078 9.669086 10.122947 11.800378 8.423281 8.653120 10.118250 11.303289 7.151341 7.686867 5.953151 6.279283 4.673835 5.413268 3.435434 3.939369 11.939240 3.439804 2.178843 2.164841 1.094967 11.852080 9.565624 10.523187 10.337183 12.759385 12.089176 11.194221 10.392228 12.121923 6.414527 9.279064 11.377515 12.750091 12.406114 2.535293 2.520139 0.000000 9.277401 10.053144 7.178915 8.277766 4.166847 6.081242 1.545147 1.046576 8.812289 8.262828 8.088385 6.893928 9.997495 6.574441 5.889961 8.702027 9.759031 6.091359 4.462658 4.745493 3.708114 4.827173 2.265954 3.844472 2.423954 10.951479 1.940668 4.635691 3.249480 4.391556 8.805768 8.543585 7.147555 6.674943 10.630128 10.664724 9.265681 9.276598 10.771389 6.924767 5.084875 10.737545 11.938352 10.996074 5.706219 3.613403 5.362334 0.000000 0.3187793 0.0898785 0.0799409 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= 320 320 321 321 321 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 23436 NPrTT= 121962 LenC2= 19015 LenP2D= 58406. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 8.94D-05 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 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= 319 319 319 319 319 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1448.59554572744 -1448.75721518434 -0.161669456899 -1448.91612058931 -0.158905404969 -1447.99338516200 0.922735427305 -1449.02657329294 -1.033188130938 -1449.09619024056 -0.069616947613 -1449.10659139843 -0.010401157880 -1449.10727745759 -0.000686059151 -1449.10734737689 -0.000069919300 -1449.10736406944 -0.000016692551 -1449.10748753674 -0.000123467305 -1449.10751510416 -0.000027567416 -1449.10750574524 0.000009358917 -1449.10751649451 -0.000010749271 -1449.10751692584 -0.000000431332 -1449.10751693155 -0.000000005711 -1449.10751693176 -0.000000000207 -1449.10751693174 0.000000000017 -1449.10751693184 -0.000000000092 -1449.10751693 19 1.444933789162e+03 -9.338988275952e+03 3.470218457932e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 361366 IEndB= 361366 NGot= 402653184 MDV= 402421691 LenX= 402421691 LenY= 402308354 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.10621182e+00 1.61420326e-02 -1.09157630e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 8 8 8 8 8 8 8 8 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 -0.046404700 0.005394841 0.051573807 -0.007973192 0.000409074 -0.017043783 -0.045028164 0.010816714 -0.001254135 0.013780966 -0.008543567 0.035448756 0.012706517 0.015653525 0.011772644 -0.016885524 -0.085689755 -0.013828458 0.029532034 0.078900650 0.017600845 0.036108339 -0.008087495 -0.000930228 -0.001029865 -0.001282558 -0.021232480 0.018203805 0.003298880 -0.009717842 0.020780536 0.003786258 -0.017119776 0.007720844 -0.003283159 -0.005276933 -0.007961303 -0.004893259 -0.019212320 -0.007321086 0.007552740 -0.000107403 -0.007953921 -0.011548561 -0.000963379 -0.000500983 0.009570002 -0.016507688 -0.000092498 -0.000181826 -0.001173187 -0.002705527 -0.008158466 0.001232148 -0.002353556 -0.012023099 -0.006535902 0.013880875 -0.014017445 -0.001234634 0.013491422 0.016267338 0.008395725 0.013712762 0.068744004 0.014738664 -0.015029480 -0.063832770 -0.014250405 -0.002197341 -0.012870568 -0.004146154 -0.021094401 0.010738859 0.001012722 -0.013837472 -0.011419907 0.016819607 0.011083772 0.011667723 0.003063213 -0.004033967 -0.013748324 -0.003041808 0.017813098 -0.007533900 -0.001132214 0.005760898 -0.000761001 0.000001190 -0.010419880 0.005477331 -0.007646631 -0.000307631 -0.004286992 -0.003593546 -0.002108185 0.002235042 0.005761899 0.006274769 0.007376768 0.001397948 -0.002387307 0.005211949 0.003949307 -0.002908255 -0.005589579 0.003802709 0.003460401 0.005620012 -0.002754930 0.005242597 -0.005481352 -0.001604032 -0.002843104 -0.001518195 -0.005764931 0.030721379 -0.018322202 -0.005247331 -0.008368973 0.017472583 -0.004874277 0.004397807 -0.003727996 0.004782770 -0.003972412 0.000468201 -0.005146579 0.002027077 0.001737570 0.006626001 -0.006554466 -0.003241861 -0.000854581 0.003070058 0.005474583 0.001296033 0.004503750 -0.003337517 -0.000635923 -0.032000514 0.019506706 0.003555505 0.085689755 0.017861861 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1449.16168760758 -1449.16169042575 -0.000002818172 -1449.16168109122 0.000009334525 -1449.16169885054 -0.000017759317 -1449.16170043312 -0.000001582577 -1449.16170516967 -0.000004736554 -1449.16178532158 -0.000080151910 -1449.16180232816 -0.000017006577 -1449.16180126038 0.000001067776 -1449.16180239321 -0.000001132826 -1449.16180241484 -0.000000021629 -1449.16180241572 -0.000000000879 -1449.16180241585 -0.000000000134 -1449.16180241594 -0.000000000086 -1449.16180241595 -0.000000000015 -1449.16180242 15 1.442581703648e+03 -9.247138988675e+03 3.425636329841e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 361366 IEndB= 361366 NGot= 402653184 MDV= 402421691 LenX= 402421691 LenY= 402308354 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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22.696601 22.709720 22.715976 22.726717 22.742689 22.777241 22.817496 41.492680 41.512717 41.521524 41.524664 41.542531 41.546729 41.558370 41.568271 29.115928 29.115619 29.115581 29.117159 29.115682 29.117039 29.116799 29.116596 15.956368 15.953940 15.954684 15.954702 15.953395 15.955178 15.956851 15.956455 15.952962 15.958344 15.951978 15.952052 15.955301 15.951135 15.953539 15.951666 15.951334 15.955479 15.954077 15.953720 15.956701 15.957556 2.484307 2.550930 2.424684 2.445058 2.263536 2.682309 2.696975 2.825941 1.632448 1.597491 1.603215 1.538186 1.611402 1.590022 1.805964 1.781710 1.672221 1.676449 1.795525 1.753064 1.524397 1.625623 1.537747 1.751698 1.705217 1.644022 1.626751 1.755995 1.716069 1.407108 1.602027 1.573613 1.602742 1.622290 1.412715 1.458277 1.437294 1.406817 1.257859 1.544360 1.333245 1.683533 1.582456 1.664777 1.737893 1.393709 1.917687 1.540833 1.597970 1.555176 1.437646 1.446813 1.553395 1.584483 1.587222 1.680903 1.618267 1.615618 2.136283 1.471388 1.917190 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2.300274 2.202465 2.403318 2.153993 1.973359 2.033919 2.021134 2.425964 1.996669 1.998125 2.143755 2.427722 2.197604 2.436559 2.176521 1.878716 1.948789 2.682912 2.204552 2.732817 2.044889 2.738894 2.909634 2.199093 2.625119 2.245083 2.740982 2.569592 2.653999 2.429229 2.497183 2.655535 2.511445 2.401673 2.427578 2.431099 2.620560 2.662639 2.500526 2.409873 2.554944 2.558491 2.444149 2.440306 2.575223 2.882991 2.650176 2.768004 2.639009 2.755416 2.817375 2.721888 2.543554 2.761279 2.858246 2.799799 2.858038 2.797670 2.752962 2.835224 2.765359 2.631589 2.904498 2.734531 2.638901 2.716397 2.815516 2.631937 2.696515 2.799287 2.707972 2.830014 2.889736 2.784997 2.847573 2.836021 2.749010 2.938314 2.857673 2.903474 2.887869 3.062797 3.100568 3.016908 3.132908 3.124164 3.126071 2.939929 3.179097 2.946561 3.159050 3.278723 2.961146 2.962165 2.961334 3.228327 5.236257 5.213745 5.140297 5.201733 5.229736 5.151332 5.407391 5.191126 57.414602 57.413106 57.408553 57.406395 57.403380 57.401585 57.410744 57.409490 57.411017 57.408491 57.402816 57.411444 57.401270 57.388059 57.377651 57.398002 57.400555 57.397222 57.399134 57.397145 57.382082 57.390165 105.845859 105.848648 105.843381 105.844273 105.844902 105.845308 105.839356 105.839149 1.442581703648D+03 PT15289.700S 2017-07-10T00:14:25.000+02:00 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 O O O O O O O O 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 -0.252178 -0.233887 -0.388686 -0.196148 -0.361611 -0.252314 -0.225109 -0.392894 0.442437 -0.236454 -0.479373 -0.570364 -0.545586 0.252661 0.172087 0.241779 -0.697318 -0.141559 -0.038577 0.100369 0.072945 -0.105379 -0.042186 0.333672 0.026992 -0.521765 0.144621 -0.421688 -0.364966 -0.194997 0.251843 0.311689 0.306516 0.191195 0.224080 0.249483 0.219192 0.223442 0.227967 0.393938 0.356161 0.240807 0.236693 0.246259 0.290898 0.267834 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-0.00645 0.00125 0.00793 0.01499 0.02554 0.03832 0.06045 0.07756 0.08124 0.08352 0.08812 0.09229 0.10154 0.10560 0.10908 0.11358 0.11978 0.12811 0.13107 0.13548 0.13750 0.14236 0.14915 0.15609 0.15789 0.15834 0.16423 0.16823 0.17171 0.17973 0.18016 0.18626 0.18830 0.19416 0.20193 0.20311 0.20923 0.21344 0.21489 0.22356 0.22630 0.23042 0.23589 0.23783 0.23966 0.24126 0.24894 0.25209 0.25736 0.26769 0.27179 0.27344 0.28013 0.28560 0.28702 0.29017 0.29381 0.29817 0.30064 0.30565 0.31125 0.31661 0.32245 0.33300 0.33783 0.33946 0.34182 0.34527 0.34858 0.35540 0.35730 0.36414 0.36814 0.36904 0.37456 0.37734 0.37885 0.38156 0.38758 0.38968 0.39605 0.40619 0.41410 0.41845 0.41866 0.42751 0.42836 0.43503 0.44766 0.45949 0.46320 0.46943 0.47591 0.48670 0.49206 0.50205 0.50735 0.51051 0.51434 0.51938 0.52328 0.52492 0.53223 0.55170 0.55585 0.56152 0.56639 0.57386 0.58219 0.59362 0.60069 0.61291 0.61827 0.63692 0.65433 0.66303 0.66973 0.67301 0.69095 0.70212 0.71384 0.72220 0.72969 0.73736 0.74994 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196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 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 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4.5478895,0.1793622,-4.7272517,-11.2897692,1.1033733,-3.867019 C01 [X(C22H18O8)] -1.4405181 0.0573482 -0.9127506 @ -0.000067379 -0.000000186 0.000120487 0.000089852 -0.000052661 -0.000082742 0.000274018 -0.000165874 0.000013197 0.000035371 -0.000113187 -0.000131081 0.000181995 -0.000050387 -0.000004097 -0.000114714 0.000005608 0.000049910 -0.000213917 0.000019129 -0.000011629 0.000026901 -0.000038027 -0.000017367 0.000024244 -0.000107972 -0.000130914 0.000173837 0.000127524 -0.000037581 0.000039883 -0.000025718 -0.000016323 -0.000074001 -0.000156208 0.000053874 0.000005729 0.000012277 0.000036698 -0.000002303 -0.000027404 -0.000019470 -0.000021855 0.000006719 -0.000011397 -0.000167515 0.000266530 0.000189541 -0.000000893 0.000005586 0.000011981 0.000046897 0.000090449 0.000015539 0.000012379 0.000018005 0.000013600 -0.000052951 -0.000090646 0.000008400 0.000077680 0.000150180 0.000053835 0.000014284 0.000084777 -0.000061223 -0.000067684 -0.000061920 0.000015248 0.000010714 -0.000033892 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AuxInfo=1/0/N:17,26,13,30,28,29,12,24,15,27,10,25,14,20,21,11,22,19,23,18,16,9,8,6,5,7,3,4,2,1/CRV:4.3,5.3,6.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,24.1,26.1,28.1/rA:48OOOO1OO1O1OCCCCCC3C3C3CC3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s1s9;s9;s10;s9;s11;s12s14;s2s4s11;s13;s3s14;s5s15;s18;s19s20;s6s20;s7s21;s22;s23s24;s2;s8s25;s24;s27;s28s29;s10;s11;s12;s12;s13;s13;s17;s17;s17;s3;s5;s26;s26;s26;s28;s29;s30;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2066 CBGUSER 000135624 EM64L-G09RevD.01 10-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C22H18O8)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 392.2305999999997 0 1 AuxInfo=1/0/N:17,26,13,30,28,29,12,24,15,27,10,25,14,20,21,11,22,19,23,18,16,9,8,6,5,7,3,4,2,1/CRV:4.3,5.3,6.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,24.1,26.1,28.1/rA:48OOOO1OO1O1OCCCCCC3C3C3CC3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s1s9;s9;s10;s9;s11;s12s14;s2s4s11;s13;s3s14;s5s15;s18;s19s20;s6s20;s7s21;s22;s23s24;s2;s8s25;s24;s27;s28s29;s10;s11;s12;s12;s13;s13;s17;s17;s17;s3;s5;s26;s26;s26;s28;s29;s30;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6246.inp" -scrdir="/scratch/" chk=000135624-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000135624 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 16 16 16 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000279 0.000070 0.090721 0.024939 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.576423e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2929.7590968891 336 792 336 107 107 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 48 48 48 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 0 392.2305999999997 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2.566064 2.392309 2.772974 2.499542 5.010543 5.104344 6.695607 8.743939 1.538579 2.594580 0.000000 2.576243 4.821276 4.935811 3.879311 2.883969 6.554508 5.349988 7.793864 2.637584 1.524820 2.998122 0.000000 2.563296 3.455406 4.914490 4.689384 6.554003 7.242492 8.553134 10.719410 1.521096 2.626347 2.611450 3.983404 0.000000 3.429054 3.704734 2.394247 2.862715 3.727870 4.220311 5.194821 7.233494 2.561543 2.908403 1.515652 2.541845 3.773323 0.000000 3.446678 4.679966 3.673390 3.489233 2.453643 5.059545 4.392570 6.691663 2.974239 2.557701 2.559322 1.524437 4.325118 1.399779 0.000000 2.769628 1.390637 3.290995 1.246310 5.689908 5.553273 7.344483 9.334188 2.515835 3.449987 1.544723 3.734136 3.556866 2.508807 3.413584 0.000000 3.885228 4.559219 4.822667 5.655509 6.689702 6.903934 8.405164 10.416258 2.554151 3.427722 3.233941 4.548350 1.547069 4.016484 4.606670 4.523705 0.000000 4.797130 4.357962 1.370298 3.458524 4.217566 2.792701 4.920632 6.577257 3.825715 4.316921 2.520010 3.849404 4.817902 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6.086978 4.937493 3.830155 4.952332 2.359136 6.245789 3.885220 2.495709 5.586388 6.530041 4.666099 1.980178 4.429972 3.257680 5.759693 3.877676 6.135431 5.344270 7.794064 6.260331 7.533319 7.643083 8.184892 4.233937 5.852742 2.460758 1.914047 6.516485 7.069744 5.984684 6.563750 7.587839 6.544481 0.000000 4.898112 2.131157 4.926202 2.717126 8.118270 6.874896 9.520118 11.251446 4.971558 5.984692 4.154992 6.328531 5.585224 5.087180 6.030222 2.724836 6.649041 5.392941 7.074002 6.556338 7.333853 7.209839 8.627374 8.519220 9.121691 1.102653 10.465515 9.359256 11.154961 10.652029 6.929826 4.265148 6.103323 7.436978 6.234595 4.940851 7.422278 6.368668 7.255721 5.624112 8.035823 0.000000 4.665583 2.059614 5.792361 3.810076 8.937465 8.020814 10.621575 12.516441 4.788970 5.933731 4.448184 6.684575 4.960603 5.744472 6.676898 3.310044 6.147337 6.291716 7.926789 7.613477 8.364688 8.381605 9.761806 9.772883 10.360687 1.098689 11.756956 10.664723 12.503471 12.003496 6.684363 4.434237 6.554048 7.745009 5.425039 4.106712 7.033763 6.077569 6.534030 6.621539 8.721099 1.816969 0.000000 3.827248 2.129038 5.783287 2.747842 7.829750 7.930217 9.646695 11.646952 4.399122 5.169422 4.111343 5.667771 5.054679 5.175315 5.812342 2.720776 6.399981 5.913319 6.993030 7.094210 7.587638 8.030500 8.935543 9.311742 9.686319 1.102565 11.034614 10.328958 11.902968 11.579390 5.999786 4.536314 5.285211 6.732037 5.421044 4.527891 7.075451 6.416042 7.011643 6.650983 7.530679 1.800569 1.816862 0.000000 9.851300 8.858082 4.967446 7.798538 7.322850 2.498668 5.819178 5.307438 8.857992 9.276281 7.517268 8.517682 9.644054 6.451920 6.994726 7.940423 9.187714 5.066196 6.358983 4.148061 4.971641 2.691516 4.699795 2.160181 3.450093 9.663032 3.938544 1.093260 3.452679 2.197771 10.093049 7.279399 8.971112 8.920979 10.663347 9.813086 9.242402 8.215300 9.972142 3.986431 8.217851 9.116084 10.401525 10.235675 0.000000 11.857414 11.822222 8.233963 10.207464 7.411590 6.172774 4.852293 2.602152 11.135743 10.972613 10.081276 9.773713 12.171327 8.649255 8.466519 10.604303 11.737367 7.641087 7.217500 6.241754 5.973884 5.399678 4.674425 3.927564 3.455116 12.647345 2.164254 3.455542 1.093749 2.189595 11.630521 10.219803 10.102081 9.765591 13.001521 12.646988 11.422512 10.986049 12.649045 7.536786 8.391839 12.193806 13.565865 12.924688 4.373751 0.000000 11.817896 11.157979 7.324447 9.835268 8.302826 4.920472 6.127116 4.562466 10.918450 11.098078 9.669086 10.122947 11.800378 8.423280 8.653120 10.118250 11.303289 7.151341 7.686867 5.953151 6.279283 4.673834 5.413268 3.435433 3.939369 11.939240 3.439804 2.178843 2.164840 1.094966 11.852080 9.565624 10.523187 10.337183 12.759385 12.089176 11.194220 10.392228 12.121923 6.414526 9.279064 11.377514 12.750091 12.406114 2.535293 2.520139 0.000000 9.277401 10.053144 7.178916 8.277766 4.166847 6.081242 1.545147 1.046576 8.812288 8.262828 8.088385 6.893928 9.997495 6.574441 5.889961 8.702026 9.759031 6.091359 4.462657 4.745493 3.708114 4.827173 2.265954 3.844472 2.423954 10.951478 1.940667 4.635690 3.249480 4.391556 8.805768 8.543585 7.147555 6.674943 10.630128 10.664725 9.265681 9.276598 10.771389 6.924766 5.084875 10.737545 11.938352 10.996074 5.706218 3.613403 5.362333 0.000000 C22H18O8 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 0 392.2305999999997 AuxInfo=1/0/N:17,26,13,30,28,29,12,24,15,27,10,25,14,20,21,11,22,19,23,18,16,9,8,6,5,7,3,4,2,1/CRV:4.3,5.3,6.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,24.1,26.1,28.1/rA:48OOOO1OO1O1OCCCCCC3C3C3CC3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s1s9;s9;s10;s9;s11;s12s14;s2s4s11;s13;s3s14;s5s15;s18;s19s20;s6s20;s7s21;s22;s23s24;s2;s8s25;s24;s27;s28s29;s10;s11;s12;s12;s13;s13;s17;s17;s17;s3;s5;s26;s26;s26;s28;s29;s30;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3187792 0.0898785 0.0799409 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= 23436 NPrTT= 121962 LenC2= 19015 LenP2D= 58406. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 8.94D-05 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 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= 319 319 319 319 319 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1448.67460889979 -1448.81372154993 -0.139112650136 -1448.94303706138 -0.129315511458 -1448.06040073015 0.882636331230 -1449.08962666374 -1.029225933591 -1449.14875038807 -0.059123724325 -1449.15875594521 -0.010005557144 -1449.16151934568 -0.002763400465 -1449.16168193338 -0.000162587698 -1449.16169718586 -0.000015252484 -1449.16170275266 -0.000005566797 -1449.16177365727 -0.000070904613 -1449.16179995240 -0.000026295132 -1449.16179681537 0.000003137031 -1449.16180020545 -0.000003390077 -1449.16180034037 -0.000000134922 -1449.16180034202 -0.000000001653 -1449.16180034233 -0.000000000306 -1449.16180034249 -0.000000000160 -1449.16180034244 0.000000000052 -1449.16180034 20 1.442581774446e+03 -9.247139036579e+03 3.425636364901e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 361918 IEndB= 361918 NGot= 402653184 MDV= 402421139 LenX= 402421139 LenY= 402307802 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 402652364 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 680000000 NMat= 147 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= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 2.45D-14 1.00D-09 XBig12= 2.49D+03 4.43D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 2.45D-14 1.00D-09 XBig12= 5.05D+02 3.56D+00. 144 vectors produced by pass 2 Test12= 2.45D-14 1.00D-09 XBig12= 1.65D+00 1.20D-01. 144 vectors produced by pass 3 Test12= 2.45D-14 1.00D-09 XBig12= 1.13D-03 1.97D-03. 121 vectors produced by pass 4 Test12= 2.45D-14 1.00D-09 XBig12= 2.50D-07 3.51D-05. 23 vectors produced by pass 5 Test12= 2.45D-14 1.00D-09 XBig12= 3.68D-11 3.94D-07. 3 vectors produced by pass 6 Test12= 2.45D-14 1.00D-09 XBig12= 1.52D-14 8.30D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 723 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 302.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 469.423 19.710 281.130 3.544 -21.211 156.716 984.566 25.261 704.815 19.214 -99.838 272.800 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12817.100S 2017-07-10T01:08:26.000+02:00 -18.81883 -18.81391 -18.79229 -18.78369 -18.78251 -18.77956 -18.77015 -18.76767 -10.03836 -10.00955 -10.00706 -10.00287 -9.99564 -9.98964 -9.98299 -9.97749 -9.95813 -9.95324 -9.94984 -9.94897 -9.94625 -9.94491 -9.94462 -9.94198 -9.93806 -9.93255 -9.92615 -9.92426 -9.91380 -9.90144 -1.01632 -1.00391 -0.99320 -0.98331 -0.97859 -0.95520 -0.94801 -0.93907 -0.82171 -0.80371 -0.77241 -0.74702 -0.72573 -0.71583 -0.70195 -0.69143 -0.68603 -0.65765 -0.63153 -0.61438 -0.60959 -0.59545 -0.57582 -0.57325 -0.54691 -0.53368 -0.52939 -0.51644 -0.49831 -0.49132 -0.47952 -0.47279 -0.46661 -0.45334 -0.44459 -0.44094 -0.43573 -0.43119 -0.42405 -0.41689 -0.41411 -0.41137 -0.40812 -0.39859 -0.39519 -0.39337 -0.38582 -0.38365 -0.38169 -0.37624 -0.37239 -0.36456 -0.35799 -0.35235 -0.35020 -0.34382 -0.34211 -0.33853 -0.32978 -0.32734 -0.32342 -0.31768 -0.31215 -0.30964 -0.30729 -0.30272 -0.28318 -0.27659 -0.26305 -0.25724 -0.25080 -0.23847 -0.23500 -0.23072 -0.21856 -0.21678 -0.20557 -0.14605 -0.09216 -0.06764 -0.05056 -0.04129 -0.00645 0.00125 0.00793 0.01499 0.02554 0.03832 0.06046 0.07756 0.08124 0.08352 0.08812 0.09228 0.10154 0.10560 0.10909 0.11359 0.11978 0.12811 0.13107 0.13548 0.13750 0.14237 0.14915 0.15609 0.15789 0.15834 0.16423 0.16823 0.17171 0.17974 0.18016 0.18626 0.18830 0.19417 0.20193 0.20312 0.20925 0.21345 0.21489 0.22356 0.22631 0.23043 0.23589 0.23784 0.23966 0.24128 0.24894 0.25209 0.25736 0.26770 0.27179 0.27345 0.28013 0.28560 0.28702 0.29017 0.29381 0.29818 0.30064 0.30565 0.31126 0.31662 0.32245 0.33300 0.33783 0.33946 0.34182 0.34527 0.34858 0.35540 0.35730 0.36415 0.36814 0.36905 0.37456 0.37734 0.37885 0.38157 0.38759 0.38969 0.39606 0.40619 0.41411 0.41846 0.41866 0.42752 0.42837 0.43504 0.44766 0.45949 0.46320 0.46943 0.47591 0.48671 0.49205 0.50205 0.50736 0.51051 0.51435 0.51939 0.52328 0.52492 0.53223 0.55170 0.55585 0.56150 0.56638 0.57387 0.58218 0.59362 0.60068 0.61291 0.61826 0.63691 0.65433 0.66303 0.66972 0.67301 0.69094 0.70212 0.71384 0.72220 0.72970 0.73737 0.74994 0.75514 0.75693 0.77211 0.78335 0.80303 0.81545 0.81778 0.82547 0.83311 0.83843 0.85020 0.86581 0.87139 0.88267 0.89632 0.90383 0.91808 0.92770 0.93767 0.95350 0.95873 0.96963 0.98021 0.98543 0.99162 1.00598 1.01095 1.02727 1.03691 1.04150 1.04806 1.05997 1.06790 1.07265 1.08112 1.08726 1.08936 1.09721 1.11489 1.11861 1.12608 1.13667 1.13975 1.15555 1.17382 1.18163 1.19421 1.19660 1.20819 1.21900 1.22726 1.24334 1.25657 1.27337 1.28521 1.30577 1.35082 1.37231 1.43347 1.45381 1.50577 1.63407 1.67014 1.69194 1.71737 1.73986 1.76865 1.77753 1.81247 22.23266 22.41734 22.44128 22.49168 22.50373 22.51074 22.54471 22.55525 22.56718 22.58995 22.60553 22.62325 22.63695 22.65935 22.66399 22.69660 22.70972 22.71598 22.72672 22.74269 22.77724 22.81750 41.49268 41.51272 41.52152 41.52466 41.54253 41.54673 41.55837 41.56827 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 O O O O O O O O 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 -0.286515 -0.263809 -0.391106 -0.211721 -0.345671 -0.329496 -0.292713 -0.388572 0.423979 -0.236852 -0.451101 -0.600604 -0.510483 0.225014 0.200456 0.251040 -0.688895 -0.141424 -0.078043 0.111746 0.209120 -0.100380 -0.018497 0.380488 -0.001455 -0.501904 0.134558 -0.424586 -0.352624 -0.192104 0.247391 0.310155 0.294844 0.204151 0.219964 0.244011 0.218107 0.225943 0.229584 0.394879 0.371186 0.245066 0.233087 0.247440 0.294010 0.263703 0.241023 0.387610 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 28 29 30 O O O O O O O O C C C C C C C C C C C C C C C C C C C C C C -0.286515 -0.263809 0.003773 -0.211721 0.025515 -0.329496 -0.292713 -0.000962 0.423979 0.010539 -0.140946 -0.101609 -0.046508 0.225014 0.200456 0.251040 -0.015261 -0.141424 -0.078043 0.111746 0.209120 -0.100380 -0.018497 0.380488 -0.001455 0.223689 0.134558 -0.130576 -0.088922 0.048919 0.00000 1.44334794e+00 5.99227877e-02 9.08087800e-01 4.69423178e+02 1.97100340e+01 2.81130247e+02 3.54420089e+00 -2.12109125e+01 1.56716418e+02 -13.7613 -5.0749 -0.0009 -0.0008 -0.0004 2.4129 5.9674 28.1682 40.1906 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -11.7620 28.1261 40.1816 49.3254 68.0642 74.2936 80.8378 101.5884 107.5630 120.9044 132.2977 147.5599 156.5470 175.5719 185.5002 191.2933 215.6211 220.0305 234.4274 256.8513 262.7913 264.9850 287.2678 319.0167 333.0582 336.2661 354.0830 371.6001 397.1998 407.4604 434.6741 440.9707 444.4641 450.0347 456.6817 465.6065 482.2584 488.6057 514.5490 527.6860 544.7321 551.8755 591.0164 604.4066 629.8650 641.6049 672.0372 683.3606 701.4839 709.9044 734.0275 750.3951 756.8726 760.0689 784.9378 802.1076 828.4943 841.2543 844.1211 875.8909 880.7780 913.1765 928.5158 934.2060 952.2929 975.2233 984.8178 994.5575 995.9322 996.8687 1021.8818 1023.2767 1047.7629 1058.9194 1063.0678 1098.7152 1113.8817 1118.6129 1128.9174 1132.1881 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