Gaussian 09 GINC-KIMIK2073 CBGUSER 000174106 EM64L-G09RevD.01 23-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 380.31099999999975 2 1 AuxInfo=1/0/N:13,14,23,25,24,26,11,12,19,21,20,22,15,16,17,18,9,10,3,5,6,4,7,8,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,22)(20,21,23,24)(25,26)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,15.3,16.3,20.1,21.1,23.1,24.1/rA:48SSOOO1O1O1O1NNCCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;;s9;s10;s11;s12;s1s13;s2s14;;s17;s9;s10;s9;s10;s17s19;s18s20;s17s21;s18s22;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s19;s20;s21;s22;s23;s24;s25;s26;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11413.inp" -scrdir="/scratch/" chk=000174106.chk nprocshared=4 mem=3800MB #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 000174106 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 32 32 16 16 16 16 16 16 14 14 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 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 2 2 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 (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 1 1 1 1 2 2 2 2 3 4 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 18 19 19 20 20 21 21 22 22 23 24 25 26 3 5 6 15 4 7 8 16 47 48 11 19 21 12 20 22 13 27 28 14 29 30 15 31 32 16 33 34 35 36 37 38 18 23 25 24 26 23 39 24 40 25 41 26 42 43 44 45 46 1.6312 1.4516 1.452 1.7645 1.6312 1.4519 1.452 1.7645 0.9861 0.9861 1.4789 1.331 1.3311 1.46 1.34 1.3401 1.5232 1.0964 1.0964 1.5233 1.0963 1.0964 1.5197 1.0971 1.0968 1.5198 1.097 1.097 1.095 1.0946 1.095 1.0945 1.4465 1.3917 1.3917 1.3916 1.3917 1.3876 1.0831 1.3876 1.0834 1.3875 1.0831 1.3876 1.0834 1.0852 1.0853 1.0852 1.0852 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 5 5 6 4 4 4 7 7 8 1 2 11 11 19 12 12 20 9 9 9 13 13 27 10 10 10 14 14 29 11 11 11 15 15 31 12 12 12 16 16 33 1 1 1 13 13 35 2 2 2 14 14 37 18 18 23 17 17 24 9 9 23 10 10 24 9 9 25 10 10 26 17 17 19 18 18 20 17 17 21 18 18 22 1 1 1 1 1 1 2 2 2 2 2 2 3 4 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 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 5 6 15 6 15 15 7 8 16 8 16 16 47 48 19 21 21 20 22 22 13 27 28 27 28 28 14 29 30 29 30 30 15 31 32 31 32 32 16 33 34 33 34 34 13 35 36 35 36 36 14 37 38 37 38 38 23 25 25 24 26 26 23 39 39 24 40 40 25 41 41 26 42 42 19 43 43 20 44 44 21 45 45 22 46 46 108.7454 108.7013 97.492 121.4908 108.9464 108.8009 108.7386 108.7109 97.4964 121.4904 108.943 108.7985 115.4865 115.495 118.1042 118.1079 123.7879 118.8206 118.8141 122.3653 109.3004 108.2802 108.3288 111.7293 111.7314 107.3476 109.2971 108.5755 108.5185 111.569 111.5719 107.208 111.1338 109.8499 109.7891 109.891 110.0202 106.0295 111.1301 109.8727 109.8068 109.8724 109.9972 106.0349 111.3736 107.4438 107.6263 110.1323 111.1896 108.9507 111.372 107.4431 107.6274 110.14 111.193 108.9403 120.0576 120.0578 119.8846 120.0628 120.0536 119.8836 119.3608 118.141 122.4981 120.0707 117.6338 122.2918 119.3669 118.1286 122.5007 120.0755 117.635 122.2893 118.8011 123.1622 118.0146 118.8084 123.1516 118.0143 118.7987 123.1586 118.0162 118.7964 123.1634 118.0177 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 15 3 3 3 5 5 5 6 6 6 7 8 16 4 4 4 7 7 7 8 8 8 19 19 19 21 21 21 11 11 21 21 11 11 19 19 20 20 20 22 22 22 12 12 22 22 12 12 20 20 9 9 9 27 27 27 28 28 28 10 10 10 29 29 29 30 30 30 11 11 11 31 31 31 32 32 32 12 12 12 33 33 33 34 34 34 23 23 25 25 18 18 25 25 18 18 23 23 17 17 26 26 17 17 24 24 9 9 39 39 10 10 40 40 9 9 41 41 10 10 42 42 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 3 3 3 15 15 15 15 15 15 15 15 15 4 4 4 16 16 16 16 16 16 16 16 16 11 11 11 11 11 11 19 19 19 19 21 21 21 21 12 12 12 12 12 12 20 20 20 20 22 22 22 22 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 23 23 23 23 25 25 25 25 24 24 24 24 26 26 26 26 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 47 47 47 13 35 36 13 35 36 13 35 36 48 48 48 14 37 38 14 37 38 14 37 38 13 27 28 13 27 28 23 39 23 39 25 41 25 41 14 29 30 14 29 30 24 40 24 40 26 42 26 42 15 31 32 15 31 32 15 31 32 16 33 34 16 33 34 16 33 34 1 35 36 1 35 36 1 35 36 2 37 38 2 37 38 2 37 38 24 26 24 26 19 43 19 43 21 45 21 45 20 44 20 44 22 46 22 46 17 43 17 43 18 44 18 44 17 45 17 45 18 46 18 46 41.35 175.5565 -71.6326 172.8155 52.1249 -65.0697 59.9952 -60.6953 -177.8899 -74.4542 164.8552 47.6607 41.3594 175.5676 -71.6195 172.8098 52.1112 -65.0714 59.996 -60.7026 -177.8852 -74.4481 164.8533 47.6707 89.9989 -148.0767 -31.9582 -89.9773 31.9471 148.0656 -179.9877 0.1339 -0.0129 -179.8914 179.9805 0.6756 0.0058 -179.2991 -90.002 148.0885 31.8756 90.0249 -31.8846 -148.0975 -179.9838 0.692 -0.0117 -179.3359 179.9774 0.1136 0.0054 -179.8585 179.5449 -58.6284 57.5964 59.7211 -178.4522 -62.2274 -60.5693 61.2574 177.4822 179.5403 -58.6434 57.6114 -60.371 61.4454 177.7001 59.5209 -178.6627 -62.408 179.1907 -61.7098 59.1595 57.3879 176.4873 -62.6433 -58.9954 60.1041 -179.0265 179.1934 -61.7041 59.1597 57.3769 176.4794 -62.6568 -58.9885 60.114 -179.0222 -30.0018 149.9771 149.9744 -30.0467 179.9704 -1.7741 -0.0059 178.2496 -179.9773 -1.8884 -0.001 178.088 179.9708 -1.9136 -0.0081 178.1074 -179.9769 -1.737 0.002 178.2419 0.0126 -178.3332 179.8855 1.5397 0.0129 -178.2 179.3047 1.0917 0.0014 -178.1865 179.2745 1.0867 -0.0004 -178.3314 179.8569 1.5259 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 269 288 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= 21736 NPrTT= 108490 LenC2= 14608 LenP2D= 44252. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 1.24D-03 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 Using GEDIIS/GDIIS optimizer. local minimum Step number 50 out of a maximum of 269 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00190 0.00311 0.00352 0.00512 0.00613 0.00691 0.00904 0.01041 0.01166 0.01276 0.01855 0.01893 0.01981 0.01991 0.02107 0.02208 0.02220 0.02227 0.02234 0.02257 0.02268 0.02302 0.02360 0.02381 0.02443 0.02451 0.02543 0.02845 0.02911 0.03931 0.04046 0.04102 0.04713 0.04823 0.04888 0.05048 0.05079 0.05325 0.05451 0.06590 0.06896 0.07154 0.07928 0.08123 0.08376 0.08528 0.08807 0.09495 0.09523 0.09949 0.10820 0.11195 0.11557 0.11983 0.12537 0.12570 0.12969 0.13662 0.14428 0.15341 0.15928 0.15991 0.15993 0.15995 0.15999 0.16012 0.16099 0.16196 0.16302 0.16455 0.18423 0.19497 0.21985 0.21997 0.22241 0.22303 0.22971 0.23023 0.23243 0.23780 0.24011 0.24268 0.24508 0.24926 0.25045 0.25220 0.26354 0.27105 0.29125 0.29950 0.30054 0.31003 0.31161 0.32644 0.33629 0.33991 0.34018 0.34068 0.34097 0.34127 0.34180 0.34195 0.34265 0.34296 0.34314 0.34628 0.35172 0.35368 0.35372 0.35376 0.35386 0.35591 0.35631 0.35672 0.36048 0.37571 0.39364 0.43416 0.43481 0.44485 0.44973 0.45173 0.47089 0.47201 0.47744 0.48407 0.50024 0.50221 0.50456 0.55488 0.56506 0.58178 0.58421 0.80997 0.90266 0.93141 0.95104 1.00197 RFO step: Lambda=-1.73783117D-07. 1 2 0.00157439 0.00000086 0.00000044 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 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 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 3.52496 3.02932 3.07943 3.70371 3.52355 3.02930 3.07980 3.70496 1.89170 1.89166 2.85596 2.60483 2.59717 2.85591 2.59714 2.60484 2.94296 2.08252 2.08952 2.94287 2.08950 2.08254 2.88807 2.08817 2.09056 2.88781 2.08814 2.09062 2.08206 2.07885 2.08201 2.07883 2.81827 2.68694 2.68844 2.68845 2.68697 2.64768 2.08366 2.64663 2.06356 2.64664 2.06358 2.64768 2.08359 2.06569 2.06532 2.06529 2.06570 1.94722 1.84930 1.62186 2.10372 1.99355 1.88311 1.94797 1.84969 1.62054 2.10325 1.99368 1.88346 1.92100 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0.00133 0.00066 0.00080 0.00101 0.00025 0.00020 -0.00003 0.00026 0.00021 -0.00002 0.00020 0.00015 -0.00008 -0.00162 -0.00168 -0.00144 -0.00150 0.00031 0.00033 0.00014 0.00016 -0.00028 -0.00013 -0.00011 0.00005 -0.00014 -0.00006 -0.00008 0.00000 0.00026 0.00033 0.00020 0.00027 -0.00002 -0.00003 0.00007 0.00006 -0.00011 -0.00018 -0.00012 -0.00019 -0.00005 -0.00019 -0.00001 -0.00016 -0.00014 -0.00021 -0.00006 -0.00013 3.52473 3.02938 3.07931 3.70381 3.52393 3.02931 3.07965 3.70467 1.89169 1.89166 2.85594 2.60484 2.59715 2.85587 2.59713 2.60484 2.94297 2.08254 2.08948 2.94284 2.08949 2.08256 2.88812 2.08818 2.09053 2.88794 2.08814 2.09060 2.08204 2.07883 2.08205 2.07879 2.81828 2.68694 2.68840 2.68842 2.68695 2.64768 2.08361 2.64664 2.06356 2.64665 2.06358 2.64769 2.08352 2.06569 2.06533 2.06530 2.06570 1.94752 1.84935 1.62162 2.10360 1.99329 1.88337 1.94770 1.84963 1.62069 2.10350 1.99358 1.88348 1.92123 1.92179 2.06992 2.10793 2.10530 2.10795 2.06995 2.10525 1.94915 1.87569 1.87014 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-0.48808 1.64356 -2.58506 -2.57795 -0.44642 1.60830 -0.48951 1.64203 -2.58644 1.60875 -2.54291 -0.48818 1.19425 -3.09944 -0.81117 -0.95415 1.03533 -2.95958 -2.96203 -0.97254 1.31573 1.19467 -3.09954 -0.81076 -0.95371 1.03526 -2.95915 -2.96171 -0.97273 1.31604 -0.55122 2.58613 2.59457 -0.55127 -3.13503 -0.02911 0.00253 3.10844 3.13229 -0.03691 -0.00527 3.10872 3.13193 -0.03722 -0.00558 3.10845 -3.13448 -0.02870 0.00302 3.10880 0.00424 -3.10317 -3.13271 0.04307 0.00120 -3.11388 -3.14137 0.02673 0.00132 -3.11371 -3.14138 0.02677 0.00400 -3.10328 -3.13333 0.04258 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000133 0.000021 0.006523 0.001574 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.036865e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 1 1 2 2 2 2 3 4 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 18 19 19 20 20 21 21 22 22 23 24 25 26 3 5 6 15 4 7 8 16 47 48 11 19 21 12 20 22 13 27 28 14 29 30 15 31 32 16 33 34 35 36 37 38 18 23 25 24 26 23 39 24 40 25 41 26 42 43 44 45 46 1.8653 1.603 1.6296 1.9599 1.8646 1.603 1.6298 1.9606 1.001 1.001 1.5113 1.3784 1.3744 1.5113 1.3743 1.3784 1.5573 1.102 1.1057 1.5573 1.1057 1.102 1.5283 1.105 1.1063 1.5282 1.105 1.1063 1.1018 1.1001 1.1018 1.1001 1.4914 1.4219 1.4227 1.4227 1.4219 1.4011 1.1026 1.4005 1.092 1.4005 1.092 1.4011 1.1026 1.0931 1.0929 1.0929 1.0931 -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 = -0.0001|-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 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 3 3 3 5 5 6 4 4 4 7 7 8 1 2 11 11 19 12 12 20 9 9 9 13 13 27 10 10 10 14 14 29 11 11 11 15 15 31 12 12 12 16 16 33 1 1 1 13 13 35 2 2 2 14 14 37 18 18 23 17 17 24 9 9 23 10 10 24 9 9 25 10 10 26 17 17 19 18 18 20 17 17 21 18 18 22 1 1 1 1 1 1 2 2 2 2 2 2 3 4 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 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 5 6 15 6 15 15 7 8 16 8 16 16 47 48 19 21 21 20 22 22 13 27 28 27 28 28 14 29 30 29 30 30 15 31 32 31 32 32 16 33 34 33 34 34 13 35 36 35 36 36 14 37 38 37 38 38 23 25 25 24 26 26 23 39 39 24 40 40 25 41 41 26 42 42 19 43 43 20 44 44 21 45 45 22 46 46 111.5677 105.9572 92.9257 120.5342 114.2222 107.8942 111.6107 105.9795 92.8502 120.5075 114.2297 107.9144 110.0652 110.1214 118.6042 120.7722 120.6217 120.7714 118.6066 120.62 111.6716 107.4712 107.1528 111.2904 111.2269 107.8148 111.6831 107.1623 107.4732 111.2146 111.2863 107.8087 113.3454 110.3915 110.2394 108.6486 107.1958 106.7587 113.3047 110.3967 110.2427 108.6612 107.2124 106.7647 108.2984 103.4137 102.6865 113.0717 116.2925 111.6296 108.2668 103.4029 102.6722 113.0972 116.3007 111.6425 121.3233 121.2704 117.4059 121.258 121.3375 117.4041 120.201 116.0928 123.7057 120.7791 117.0889 122.132 120.7794 117.0834 122.1372 120.2041 116.0799 123.7156 120.729 121.7779 117.4631 120.2638 121.8009 117.9172 120.2613 121.8025 117.9179 120.727 121.7807 117.4619 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 6 15 3 3 3 5 5 5 6 6 6 7 8 16 4 4 4 7 7 7 8 8 8 19 19 19 21 21 21 11 11 21 21 11 11 19 19 20 20 20 22 22 22 12 12 22 22 12 12 20 20 9 9 9 27 27 27 28 28 28 10 10 10 29 29 29 30 30 30 11 11 11 31 31 31 32 32 32 12 12 12 33 33 33 34 34 34 23 23 25 25 18 18 25 25 18 18 23 23 17 17 26 26 17 17 24 24 9 9 39 39 10 10 40 40 9 9 41 41 10 10 42 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 3 3 3 15 15 15 15 15 15 15 15 15 4 4 4 16 16 16 16 16 16 16 16 16 11 11 11 11 11 11 19 19 19 19 21 21 21 21 12 12 12 12 12 12 20 20 20 20 22 22 22 22 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 23 23 23 23 25 25 25 25 24 24 24 24 26 26 26 26 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 47 47 47 13 35 36 13 35 36 13 35 36 48 48 48 14 37 38 14 37 38 14 37 38 13 27 28 13 27 28 23 39 23 39 25 41 25 41 14 29 30 14 29 30 24 40 24 40 26 42 26 42 15 31 32 15 31 32 15 31 32 16 33 34 16 33 34 16 33 34 1 35 36 1 35 36 1 35 36 2 37 38 2 37 38 2 37 38 24 26 24 26 19 43 19 43 21 45 21 45 20 44 20 44 22 46 22 46 17 43 17 43 18 44 18 44 17 45 17 45 18 46 18 -38.3533 94.5857 -155.8658 -89.4322 150.3562 34.1176 155.3155 35.1039 -81.1347 18.3725 -101.8391 141.9223 -38.9266 94.028 -156.4231 -89.6304 150.1491 33.9058 155.1061 34.8856 -81.3577 18.1743 -102.0463 141.7104 70.0107 -167.6671 -52.0208 -110.4911 11.8311 127.4774 179.0254 -1.2167 -0.4736 179.2844 -179.1746 0.8881 0.3134 -179.6239 -110.4269 127.5436 11.8988 70.0894 -51.9401 -167.5849 -179.1365 0.9161 0.3368 -179.6107 178.9927 -1.2295 -0.4918 179.286 -147.5704 -25.4297 92.2756 92.3251 -145.5341 -27.8289 -27.914 94.2267 -148.0681 -147.7311 -25.599 92.1188 -28.0633 94.0687 -148.2134 92.1569 -145.711 -27.9932 68.3805 -177.6384 -46.5417 -54.7256 59.2555 -169.6477 -169.7497 -55.7686 75.3281 68.4355 -177.6019 -46.4515 -54.6587 59.3039 -169.5457 -169.7047 -55.7421 75.4083 -31.4898 148.2706 148.7403 -31.4994 -179.6418 -1.687 0.1367 178.0915 179.4832 -2.1076 -0.2955 178.1138 179.4541 -2.1291 -0.3154 178.1014 -179.6075 -1.6634 0.1617 178.1059 0.2439 -177.7968 -179.4949 2.4645 0.0749 -178.4024 -179.9803 1.5424 0.0787 -178.3913 -179.9872 1.5428 0.2373 -177.7932 -179.5227 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 380.31099999999975 AuxInfo=1/0/N:13,14,23,25,24,26,11,12,19,21,20,22,15,16,17,18,9,10,3,5,6,4,7,8,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,22)(20,21,23,24)(25,26)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,15.3,16.3,20.1,21.1,23.1,24.1/rA:48SSOOO1O1O1O1NNCCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;;s9;s10;s11;s12;s1s13;s2s14;;s17;s9;s10;s9;s10;s17s19;s18s20;s17s21;s18s22;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s19;s20;s21;s22;s23;s24;s25;s26;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 15.143023 0.000000 1.631250 16.691402 0.000000 16.691116 1.631193 18.246297 0.000000 1.451619 14.603053 2.508011 16.187662 0.000000 1.451998 15.189375 2.507621 16.693319 2.533280 0.000000 14.602952 1.451887 16.187792 2.508069 14.057262 14.551860 0.000000 15.189767 1.451970 16.694049 2.507702 14.552360 15.369603 2.533485 0.000000 5.163057 11.404982 6.337198 12.857031 5.387325 5.544088 11.206625 11.475245 0.000000 11.421648 5.148085 12.874320 6.320288 11.222587 11.491273 5.374712 5.530679 6.888119 0.000000 4.091704 12.832848 5.056354 14.303475 4.536891 4.621078 12.598428 12.874707 1.478909 8.367028 0.000000 12.831440 4.091749 14.302393 5.056432 12.596940 12.873006 4.536977 4.621039 8.348094 1.459975 9.827003 0.000000 2.716220 13.103272 3.945482 14.618705 3.118834 3.257799 12.720736 13.159033 2.448740 8.985782 1.523177 10.429627 0.000000 13.102525 2.716194 14.618267 3.945490 12.719939 13.157974 3.118867 3.257647 8.967974 2.433479 10.430409 1.523286 10.859449 0.000000 1.764543 14.600167 2.554448 16.124680 2.623762 2.621706 14.201035 14.631147 3.803658 10.494783 2.509756 11.941879 1.519736 12.375440 0.000000 14.599484 1.764520 16.124298 2.554475 14.200394 14.630095 2.623895 2.621627 10.476838 3.786265 11.942603 2.509811 12.375456 1.519762 13.891909 0.000000 7.496085 8.830709 8.847120 10.229145 7.473394 7.700254 8.729336 8.975734 2.711347 4.176771 4.190256 5.636747 4.908682 6.306660 6.387737 7.802350 0.000000 8.829442 7.496782 10.228180 8.847642 8.727838 8.974393 7.474192 7.700937 4.157861 2.730258 5.636770 4.190233 6.305861 4.909162 7.801672 6.388126 1.446514 0.000000 5.790654 11.037042 7.038159 12.418629 6.166692 5.852425 10.788164 11.269448 1.331014 6.370164 2.411089 7.809716 3.202150 8.531200 4.544935 10.012447 2.392282 3.720948 0.000000 10.693050 5.795508 12.183181 6.968234 10.585391 10.621622 5.707172 6.369884 6.351573 1.340028 7.809730 2.411110 8.330118 3.202223 9.838169 4.539157 3.720948 2.392269 5.647875 0.000000 5.795310 10.694785 6.968136 12.184625 5.706992 6.369753 10.587294 10.623584 1.331054 6.370221 2.411169 7.809870 3.202027 8.331135 4.539054 9.839173 2.392160 3.720835 2.348150 6.055845 0.000000 11.035985 5.790960 12.417952 7.038429 10.786918 11.268204 6.167063 5.852680 6.351718 1.340087 7.809979 2.411078 8.530642 3.202393 10.012048 4.545126 3.720918 2.392262 6.055941 2.348212 5.648046 0.000000 6.972684 9.758862 8.308086 11.100983 7.197358 6.982580 9.547104 10.050131 2.346951 5.020369 3.695029 6.447169 4.414717 7.211209 5.840151 8.675003 1.391698 2.458829 1.387609 4.272536 2.753527 4.811752 0.000000 9.358052 6.977013 10.830272 8.247517 9.311634 9.298643 6.797620 7.432878 5.002040 2.363116 6.447219 3.694958 6.966073 4.414875 8.468167 5.835615 2.458838 1.391634 4.272586 1.387554 4.811660 2.753519 2.908336 0.000000 6.976540 9.359789 8.247203 10.831741 6.797084 7.432472 9.313578 9.300511 2.346990 5.020565 3.695059 6.447474 4.414548 6.967181 5.835375 8.469244 1.391671 2.458808 2.753630 4.811874 1.387530 4.272750 2.409065 3.671952 0.000000 9.757937 6.973299 11.100417 8.308588 9.545948 10.049101 7.198074 6.983176 5.002182 2.363300 6.447471 3.695067 7.210705 4.415163 8.674679 5.840525 2.458790 1.391710 4.811871 2.753692 4.272636 1.387643 3.671973 2.409031 2.908381 0.000000 4.431155 13.215235 5.159065 14.699469 4.744390 5.227540 13.070139 13.147430 2.099154 8.773123 1.096394 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13.447805 10.654603 5.670855 4.344128 9.047887 2.120994 10.548545 1.102034 11.148576 2.210364 12.433382 3.113875 6.253104 4.788631 8.314671 2.559062 8.593903 3.363771 6.915327 3.953673 7.256542 4.522334 11.038251 10.864419 1.783938 0.000000 2.922938 12.571379 3.938391 12.730940 4.233211 2.554560 14.009321 11.245389 2.582677 8.784459 2.201276 10.262821 1.105012 10.910608 2.153317 12.365132 4.724786 6.088263 2.751982 7.921278 3.637664 8.494738 3.908114 6.536741 4.586544 7.229492 3.060752 2.789415 10.805639 10.479761 0.000000 3.815001 13.122576 4.399256 13.474614 5.034858 4.041881 14.460104 11.691143 3.067007 9.658601 2.200274 11.147752 1.106277 11.637375 2.135234 13.046074 5.507468 6.918708 3.895810 8.968800 3.696716 9.171225 5.053947 7.605043 4.900473 7.844856 2.392316 3.071337 11.671714 11.501642 1.774787 0.000000 12.569949 2.922097 12.727000 3.938876 14.008413 11.243414 4.230689 2.554256 8.787540 2.583676 10.265992 2.201287 10.913000 1.104997 12.366623 2.153352 6.090919 4.726983 8.497153 3.638791 7.924922 2.753424 7.231550 4.588269 6.540316 3.910082 10.483279 10.808682 2.788215 3.061327 10.414421 10.998945 0.000000 13.115867 3.815203 13.465824 4.399527 14.453918 11.683769 5.034452 4.041785 9.657573 3.065888 11.146617 2.200296 11.634936 1.106310 13.042166 2.135361 6.917702 5.506285 9.169442 3.694667 8.968669 3.895376 7.842938 4.898589 7.605073 5.053293 11.500973 11.670662 3.071699 2.392868 10.994141 11.767130 1.774870 0.000000 2.461112 15.054706 3.664528 15.201053 2.996248 3.407802 16.472565 13.691485 4.681408 11.300090 3.551086 12.780882 2.206660 13.437014 1.101777 14.889233 7.177402 8.581134 5.010856 10.423484 5.737426 10.980479 6.302538 9.037656 6.903982 9.683037 4.058020 3.733566 13.301657 12.980074 2.527938 2.483961 12.925287 13.509882 0.000000 2.449178 14.864644 2.566460 14.983307 3.313681 3.671337 16.229050 13.422778 4.281404 11.342650 2.829917 12.850428 2.243948 13.557298 1.100079 14.937221 7.055793 8.535349 4.884207 10.620316 5.284917 10.840107 6.277378 9.221037 6.600251 9.475194 3.052463 2.729300 13.240110 13.157396 3.116465 2.655102 12.996332 13.775921 1.821431 0.000000 15.052735 2.461531 15.197256 3.661812 16.470651 13.688513 2.995700 3.410389 11.304030 4.682209 12.785083 3.550669 13.439907 2.206835 14.890980 1.101754 8.584252 7.179842 10.982907 5.737186 10.428689 5.013773 9.684837 6.904732 9.042688 6.305922 12.985313 13.305575 3.733014 4.056304 12.925213 13.515562 2.528669 2.484322 15.439339 15.523423 0.000000 14.858476 2.449550 14.975047 2.562723 16.222658 13.416056 3.315975 3.671074 11.343114 4.280608 12.851040 2.828491 13.556399 2.243915 14.934733 1.100068 8.535486 7.055683 10.839158 5.282885 10.622093 4.885232 9.473847 6.598772 9.222873 6.278386 13.159140 13.240465 2.728475 3.049029 12.992777 13.777776 3.116421 2.655874 15.519116 15.583800 1.821542 0.000000 3.209009 11.253949 3.627271 11.106025 4.648170 1.921508 12.752182 10.007418 2.110159 7.379376 2.608848 8.839547 2.975092 9.770883 3.738658 11.163624 3.475960 4.747998 1.102623 6.512335 3.360470 7.145637 2.212109 5.144713 3.893742 5.934345 3.657689 2.514106 9.224091 9.002330 2.498148 3.925779 9.428254 9.986289 4.459074 4.435440 11.888200 11.655222 0.000000 10.171313 5.978030 10.623969 5.684309 11.389191 8.623926 7.545221 5.606855 7.358378 2.109050 8.814570 2.664920 9.241830 3.673070 10.471674 5.018477 4.722414 3.452328 6.488694 1.091989 7.120617 3.358964 5.117862 2.186504 5.912865 3.874406 9.431522 9.143721 3.482433 2.252292 8.478328 9.638051 4.040346 3.587993 10.944455 11.271889 5.818161 5.199875 7.079348 0.000000 5.978034 10.177981 5.681945 10.633045 7.545454 5.607572 11.395297 8.630732 2.109012 7.359133 2.664868 8.815547 3.674003 9.244367 5.020390 10.476235 3.452346 4.722615 3.358954 7.120839 1.091997 6.489729 3.874383 5.912756 2.186571 5.118736 2.251912 3.481635 9.144259 9.432247 4.039650 3.590457 8.482498 9.638574 5.819844 5.203077 10.950839 11.274736 4.216634 8.061060 0.000000 11.250828 3.213146 11.100075 3.634345 12.749171 10.004440 4.651374 1.923665 7.380139 2.109990 8.840601 2.608646 9.771135 2.976295 11.163290 3.741845 4.748236 3.475986 7.145849 3.360312 6.513437 1.102588 5.934168 3.893636 5.145673 2.212181 9.003969 9.225001 2.513141 3.657341 9.426270 9.988729 2.499034 3.926010 11.886631 11.657103 4.462976 4.437607 8.105347 4.216503 7.080908 0.000000 5.655975 9.102048 6.005574 8.833933 6.962906 4.159845 10.659281 8.027251 3.379650 5.051551 4.623149 6.449451 5.138184 7.493889 6.162763 8.875861 2.203100 2.794375 2.137895 4.097036 3.874878 5.067125 1.093115 2.808928 3.440888 4.109277 5.461336 4.715751 6.856026 6.529395 4.478052 5.846386 7.305477 7.705476 6.788916 6.892743 9.665771 9.277835 2.517965 4.625240 4.964893 6.105617 0.000000 7.717205 7.633889 8.254607 7.488411 8.964252 6.195556 9.216174 6.785747 5.059353 3.383424 6.451505 4.651560 6.790149 5.563549 7.986762 7.022708 2.794260 2.203902 4.102812 2.142261 5.066205 3.884595 2.810944 1.092920 4.111423 3.440730 7.162250 6.791715 5.322795 4.601227 6.004785 7.246891 5.497994 5.581819 8.458349 8.807878 7.755048 7.409885 4.654408 2.493500 6.087297 4.983684 2.340387 0.000000 7.632242 7.723499 7.483950 8.263310 9.215059 6.784505 8.969598 6.201954 3.383440 5.060368 4.651605 6.452786 5.563780 6.792920 7.023190 7.991458 2.203902 2.794525 3.884641 5.066852 2.142265 4.103849 3.440727 4.111700 1.092907 2.811672 4.601169 5.322481 6.792373 7.163489 5.496282 5.583988 6.008947 7.247855 7.754889 7.411983 8.464696 8.811074 4.983778 6.087876 2.493602 4.655815 4.379781 4.642664 0.000000 9.100377 5.660771 8.829321 6.013572 10.657753 8.026062 6.966995 4.163920 5.052612 3.379676 6.450838 4.623147 7.494724 5.139408 8.876586 6.165929 2.794725 2.203148 5.067883 3.874909 4.098094 2.137888 4.109617 3.440914 2.809699 1.093120 6.531202 6.857253 4.715236 5.461190 7.304229 7.708203 4.479971 5.846065 9.665508 9.280635 6.793275 6.894587 6.106389 4.964922 4.626519 2.518088 4.641321 4.379819 2.341103 0.000000 2.400588 14.783252 1.001046 14.485836 2.955876 3.260817 16.201239 13.458180 5.045562 11.229355 4.112153 12.662625 4.427852 13.697275 3.661315 14.990617 7.294197 8.617127 5.004150 10.495198 6.262538 10.816931 6.218758 9.183439 7.288224 9.552037 4.671016 3.099384 12.848928 12.861678 4.824654 5.386960 13.332359 14.036810 4.442623 3.424329 15.768275 15.448104 4.227946 11.080510 6.559491 11.635622 6.467653 8.769740 8.253154 9.430389 0.000000 14.779275 2.400604 14.479155 1.001024 16.196607 13.454472 2.959962 3.257001 11.230571 5.045347 12.664323 4.110984 13.697747 4.427730 14.990090 3.662135 8.617713 7.294635 10.817080 6.262035 10.497116 5.004945 9.551695 7.288037 9.185178 6.219754 12.864580 12.850345 3.097889 4.668432 13.330470 14.039672 4.823357 5.387528 15.766284 15.450175 4.443297 3.425148 11.635276 6.558576 11.083225 4.229065 9.428976 8.252747 8.772260 6.469147 14.831281 0.000000 0.6363963 0.0404442 0.0394837 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= 272 272 272 273 273 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 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 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 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= 21736 NPrTT= 108490 LenC2= 15136 LenP2D= 45553. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 1.41D-03 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 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= 279 279 279 279 280 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1976.19011478734 -1973.22709847883 2.963016308513 -1975.68638638014 -2.459287901314 -1975.74375842185 -0.057372041709 -1977.10434284681 -1.360584424956 -1977.14559205919 -0.041249212387 -1977.16401664934 -0.018424590145 -1977.16978574055 -0.005769091210 -1977.17112781704 -0.001342076492 -1977.17145578971 -0.000327972669 -1977.17194892005 -0.000493130340 -1977.17220575546 -0.000256835408 -1977.17232649490 -0.000120739443 -1977.17232922542 -0.000002730523 -1977.17247795430 -0.000148728878 -1977.17248190759 -0.000003953284 -1977.17247911297 0.000002794619 -1977.17248381410 -0.000004701132 -1977.17248391915 -0.000000105050 -1977.17248392569 -0.000000006546 -1977.17248392597 -0.000000000271 -1977.17248392597 -0.000000000007 -1977.17248393 22 1.974033867478e+03 -9.574966439597e+03 3.137182438857e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 329686 IEndB= 329686 NGot= 498073600 MDV= 497863275 LenX= 497863275 LenY= 497760434 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. -7.86512042e-03 6.83170564e+00 1.31717684e-04 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 8 8 8 8 8 8 7 7 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 -0.021223605 0.066955166 0.023114457 0.021006840 0.066686795 -0.023489838 -0.082009962 0.016334626 0.010098950 0.082061261 0.016358250 -0.010151397 0.075275167 -0.114802345 0.108918505 0.004686628 -0.019045551 -0.161055762 -0.075113335 -0.114627506 -0.108566757 -0.004621541 -0.018960356 0.161133598 -0.039464419 0.007875422 0.005483326 0.015161306 0.008367962 -0.003481950 -0.011613010 0.003230590 0.001331765 0.019051464 0.003576080 -0.002088007 0.001847700 -0.006630495 -0.002142701 -0.000547417 -0.007413767 0.002146295 0.023414207 0.054566281 0.013966398 -0.023517641 0.054435412 -0.013963845 0.007549658 0.000290741 -0.000732387 -0.007861512 0.000346210 0.000786170 0.015565866 0.005870617 -0.029109329 -0.013477004 -0.007836268 -0.021162646 0.020120823 -0.008957489 0.024983698 -0.009613106 0.004678061 0.024194277 -0.011374930 0.003763849 -0.015361476 0.009888465 -0.004804908 -0.015271522 -0.008470507 -0.005222588 0.016757935 0.012584452 0.003268516 0.013550954 -0.001656188 0.000873067 0.004500862 -0.002156730 0.002744561 -0.003124900 0.002444135 0.002698743 0.003123881 0.001957394 0.000809952 -0.004509126 0.000549153 -0.000930392 -0.007635472 0.001470405 -0.005236339 0.005381306 -0.000654609 -0.000846231 0.007633726 -0.001536822 -0.005101777 -0.005331214 -0.002896553 0.001004049 0.004919632 -0.005018440 0.001191842 -0.003504701 0.002871231 0.000988272 -0.004924908 0.005012492 0.001206961 0.003531338 -0.003885180 0.001729669 -0.003892980 0.002991355 -0.000771254 -0.004900484 -0.003077123 -0.000753884 0.004802191 0.003828741 0.001796895 0.004022760 0.002569628 0.001446181 -0.003411445 -0.002862358 -0.001254694 -0.003031666 0.003099562 -0.001239354 0.002973212 -0.002343726 0.001483268 0.003468208 -0.005219204 -0.005068285 0.006276777 0.005206989 -0.005074557 -0.006255709 0.161133598 0.032825921 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1977.38643717807 -1977.38645312477 -0.000015946698 -1977.38644957672 0.000003548048 -1977.38645340826 -0.000003831536 -1977.38645345617 -0.000000047909 -1977.38645348454 -0.000000028369 -1977.38645348542 -0.000000000882 -1977.38645348558 -0.000000000156 -1977.38645348568 -0.000000000106 -1977.38645349 9 1.969882460217e+03 -9.643729865490e+03 3.175836686576e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 329686 IEndB= 329686 NGot= 498073600 MDV= 497863275 LenX= 497863275 LenY= 497760434 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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0.439133 0.452844 0.452959 0.479562 0.510339 0.525444 0.538710 0.539040 0.540418 0.540487 0.553253 0.561164 0.563195 0.610156 0.612315 0.621703 0.623634 0.633662 0.635260 0.639145 0.654934 0.666498 0.668098 0.668514 0.682004 0.685362 0.697652 0.700044 0.715577 0.717242 0.719610 0.742736 0.749080 0.763234 0.768707 0.773999 0.787838 0.796063 0.801067 0.810239 0.823479 0.866701 0.867131 0.879746 0.903857 0.919639 0.932101 0.938318 0.961044 0.963619 0.984432 1.011963 1.029629 1.035341 1.047534 1.050389 1.069203 1.072547 1.110286 1.134204 1.137662 1.144390 1.186271 1.188482 1.236615 1.271981 1.362614 1.363929 1.442844 1.443899 4.836006 4.836124 4.862844 4.863088 4.892844 4.893145 7.030576 7.030990 22.028339 22.187385 22.229727 22.250296 22.259166 22.260446 22.286472 22.354026 22.355697 22.401988 22.412904 22.413505 22.425167 22.427335 22.454106 22.480408 31.175485 31.184517 41.170110 41.170247 41.226605 41.226997 41.260276 41.260409 191.240821 191.241394 121.098422 121.098423 29.119352 29.119366 29.117645 29.117644 29.118478 29.118490 22.045602 22.045617 15.954568 15.954798 15.955447 15.953126 15.953612 15.953647 15.952805 15.953437 15.952780 15.952982 15.957188 15.957192 15.955042 15.955045 15.957226 15.957222 18.407530 18.407538 17.469590 17.469608 17.475655 17.475648 17.478191 17.478203 2.088804 2.137637 2.410769 2.376948 2.784875 2.784660 2.858909 2.858953 1.580442 1.576536 1.686668 1.697873 1.515987 1.564638 1.662102 1.806324 1.532920 1.881977 1.642571 2.157865 2.076374 1.625847 1.708654 1.947425 1.361983 1.417096 1.287590 1.473298 1.528949 1.287029 1.481726 1.575495 1.727132 1.392061 1.246203 1.318325 1.531958 1.423388 1.456233 1.584728 1.678052 1.657131 1.247848 1.381108 1.579141 2.236468 1.524333 2.059372 1.476046 1.395826 1.579605 1.640208 1.606955 1.777252 1.362711 1.285142 1.748285 1.702942 1.197716 1.215131 1.481370 2.213356 2.214336 2.341344 2.341500 2.226751 2.226764 2.308107 2.308178 2.465857 2.466327 1.671971 1.739160 1.528873 1.599689 3.337174 3.284112 2.944280 2.943875 1.834378 2.795887 2.786564 2.046889 2.091841 2.312725 1.873610 2.223944 1.311822 1.616573 1.478374 1.467354 1.538103 1.529678 1.364144 1.502512 1.332198 1.412187 1.380126 1.322934 1.457014 1.617086 1.336847 1.643053 1.378167 1.581505 1.389449 1.127293 1.534282 1.428818 1.795592 1.477601 1.445135 1.626549 1.201727 1.296988 1.335045 1.404429 1.676201 1.404709 1.470409 1.601744 1.550172 1.200086 1.347102 1.922049 1.411666 1.510084 1.558017 1.497597 1.385258 1.549712 1.989565 1.515261 2.116569 2.073142 1.709596 1.705291 1.604533 1.640337 1.724218 1.775310 1.888328 1.679338 1.886796 1.611180 1.642737 1.903960 2.308445 2.245023 2.253899 2.074141 2.014666 1.561375 2.336889 2.101359 2.105461 1.950448 2.259574 2.044440 1.887468 2.252270 2.114554 2.019705 1.843174 2.134244 2.335295 2.782787 2.596884 2.722241 2.451143 2.547323 2.325383 2.616791 2.562661 2.908271 2.252306 2.553429 2.236696 1.918276 2.229977 2.458608 2.493371 2.439767 2.256410 2.206823 2.286326 2.511866 2.406306 2.570216 2.563626 2.470222 2.666155 2.318546 2.452941 2.519700 2.664033 2.644087 2.762105 2.669280 2.761996 2.894494 2.779681 2.745433 3.019663 3.068847 2.632686 2.885852 2.792792 2.868774 3.046716 2.955372 2.798909 2.997607 3.000081 2.961864 3.037038 2.765270 2.931105 3.037980 2.910261 2.873548 2.924876 2.916508 2.707557 2.750393 3.024759 2.828753 2.673949 2.677687 2.808049 2.842760 2.744912 2.883877 2.968699 3.172833 3.109397 3.397725 3.290104 2.990513 3.182959 2.997424 3.382062 2.977218 3.445846 3.998205 3.990649 3.616597 3.653140 4.245334 4.264808 4.461617 4.432784 13.800107 13.800194 13.856172 13.856147 13.900543 13.900730 29.638286 29.639018 57.407460 57.399953 57.406126 57.406511 57.414298 57.411433 57.410053 57.398298 57.398030 57.398673 57.385138 57.377004 57.397820 57.395961 57.392335 57.379750 80.071508 80.071404 105.860185 105.860176 105.853840 105.853773 105.852862 105.852808 495.193762 495.194372 1.969882460217D+03 PT34075.300S 2017-09-23T05:13:05.000+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 S S O O O O O O N N 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 1.251315 1.251209 -0.559929 -0.559875 -0.535166 -0.501767 -0.535129 -0.501617 0.010662 0.007708 -0.416347 -0.424612 -0.323723 -0.324583 -0.694749 -0.694182 0.398657 0.399529 -0.159719 -0.156928 -0.160906 -0.155705 -0.309677 -0.306629 -0.308021 -0.308181 0.273109 0.277784 0.278593 0.273854 0.270575 0.273993 0.270740 0.274084 0.275576 0.309189 0.275499 0.309112 0.320750 0.318069 0.319306 0.319492 0.289065 0.289597 0.289742 0.288976 0.410597 0.410663 2.00000 -18.97590 -18.97124 -18.97111 -14.35597 -14.35596 -10.22698 -10.22697 -10.21553 -10.21539 -10.21377 -10.21370 -10.19200 -10.19199 -10.18856 -10.18853 -10.18397 -10.18395 -10.16154 -10.16144 -10.14567 -10.14560 -8.09327 -8.09315 -6.11319 -6.11307 -6.11224 -6.11212 -6.10979 -6.10966 -1.19079 -1.19055 -1.18842 -1.18827 -1.10347 -1.10341 -1.08995 -1.08974 -1.05603 -1.01493 -0.98374 -0.98066 -0.97251 -0.96343 -0.92032 -0.89840 -0.87695 -0.86718 -0.85733 -0.83743 -0.82491 -0.81131 -0.77129 -0.76785 -0.75332 -0.74401 -0.72803 -0.71121 -0.70771 -0.68778 -0.68377 -0.67697 -0.67459 -0.67044 -0.67028 -0.66842 -0.66370 -0.65373 -0.64909 -0.63292 -0.62587 -0.62576 -0.61726 -0.61228 -0.60761 -0.60193 -0.59873 -0.59840 -0.58918 -0.58135 -0.57204 -0.57017 -0.56954 -0.55994 -0.55186 -0.54686 -0.54272 -0.53672 -0.51647 -0.51483 -0.51144 -0.47337 -0.47335 -0.46130 -0.46124 -0.44951 -0.44936 -0.44389 -0.44376 -0.43694 -0.43673 -0.37893 -0.32682 -0.32415 -0.31826 -0.30876 -0.30850 -0.25937 -0.25928 -0.21726 -0.20791 -0.20710 -0.18633 -0.18532 -0.17660 -0.17578 -0.17530 -0.14845 -0.14073 -0.13250 -0.13188 -0.12672 -0.12263 -0.11855 -0.11745 -0.11275 -0.11183 -0.10971 -0.10140 -0.09695 -0.07278 -0.07051 -0.06807 -0.06147 -0.05655 -0.05618 -0.05056 -0.04694 -0.04680 -0.04199 -0.03639 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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 S S O O O O O O N N 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 1.064451 1.064301 -0.592996 -0.592833 -0.431973 -0.554399 -0.431844 -0.554508 -0.061798 -0.061702 -0.393549 -0.393435 -0.405780 -0.405757 -0.585736 -0.585570 0.375454 0.375443 -0.135309 -0.148120 -0.148116 -0.135588 -0.325274 -0.299000 -0.299002 -0.325108 0.256607 0.337773 0.337424 0.256604 0.288502 0.285381 0.288537 0.285282 0.334197 0.333492 0.334139 0.333553 0.376285 0.299913 0.299873 0.376359 0.283659 0.282450 0.282437 0.283653 0.415866 0.415762 2.00000 -1.17118884e-02 1.17663190e-01 9.56734213e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0298 0.2991 0.0243 0.3015 46.1914 -143.3891 -144.3210 -0.4330 -62.4826 0.0026 126.6977 -62.8829 -63.8147 -0.4330 -62.4826 0.0026 -3.3204 -139.3186 1.4393 0.4702 -39.7621 0.3984 -0.6383 -85.3729 -0.4737 23.8674 -21551.2704 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-0.000011738 -0.000005359 -0.000003385 0.000037733 0.000005944 0.000021872 0.000011278 -0.000008590 -0.000018317 380.31099999999975 AuxInfo=1/0/N:13,14,23,25,24,26,11,12,19,21,20,22,15,16,17,18,9,10,3,5,6,4,7,8,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,22)(20,21,23,24)(25,26)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,15.3,16.3,20.1,21.1,23.1,24.1/rA:48SSOOO1O1O1O1NNCCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;;s9;s10;s11;s12;s1s13;s2s14;;s17;s9;s10;s9;s10;s17s19;s18s20;s17s21;s18s22;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s19;s20;s21;s22;s23;s24;s25;s26;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000174106 EM64L-G09RevD.01 23-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C16H22N2O6S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 380.31099999999975 2 1 AuxInfo=1/0/N:13,14,23,25,24,26,11,12,19,21,20,22,15,16,17,18,9,10,3,5,6,4,7,8,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,22)(20,21,23,24)(25,26)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,15.3,16.3,20.1,21.1,23.1,24.1/rA:48SSOOO1O1O1O1NNCCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;;s9;s10;s11;s12;s1s13;s2s14;;s17;s9;s10;s9;s10;s17s19;s18s20;s17s21;s18s22;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s19;s20;s21;s22;s23;s24;s25;s26;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13658.inp" -scrdir="/scratch/" chk=000174106-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 000174106 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 32 32 16 16 16 16 16 16 14 14 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 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 2 2 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 (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| 0.000097 0.000030 0.089013 0.024854 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.775917e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2520.6242928324 320 736 320 105 105 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 0 380.31099999999975 AuxInfo=1/0/N:13,14,23,25,24,26,11,12,19,21,20,22,15,16,17,18,9,10,3,5,6,4,7,8,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,22)(20,21,23,24)(25,26)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,15.3,16.3,20.1,21.1,23.1,24.1/rA:48SSOOO1O1O1O1NNCCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;;s9;s10;s11;s12;s1s13;s2s14;;s17;s9;s10;s9;s10;s17s19;s18s20;s17s21;s18s22;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s19;s20;s21;s22;s23;s24;s25;s26;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 14.427575 0.000000 1.865326 14.283710 0.000000 14.285955 1.864583 14.098505 0.000000 1.603048 15.901266 2.871865 15.695610 0.000000 1.629564 13.129654 2.793967 12.922799 2.807060 0.000000 15.901483 1.603036 15.693931 2.871945 17.397860 14.643921 0.000000 13.130080 1.629762 12.920626 2.793909 14.644202 11.913379 2.806848 0.000000 4.259221 10.588142 4.215896 10.733414 5.852137 3.595442 11.973605 9.169172 0.000000 10.583224 4.260670 10.725743 4.220345 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6.651289 9.381854 6.614236 8.078141 5.376742 4.312539 2.821236 5.823549 4.332290 6.568408 5.122041 7.915698 6.469988 1.491361 0.000000 4.117935 10.324756 4.328302 10.283540 5.631403 2.980632 11.796549 9.027988 1.378417 6.561456 2.485717 8.052765 3.147071 8.909610 4.249875 10.289319 2.453707 3.824709 0.000000 9.678799 5.595282 10.001703 5.435003 10.989101 8.190471 7.186021 4.957506 6.561819 1.374348 8.050944 2.509600 8.596507 3.530487 9.880841 4.931112 3.820539 2.448233 5.805994 0.000000 5.594261 9.684530 5.431164 10.010038 7.185394 4.957401 10.994277 8.196234 1.374365 6.562247 2.509644 8.051484 3.530905 8.598408 4.931828 9.884404 2.448204 3.820625 2.391412 6.210643 0.000000 10.321087 4.121316 10.277021 4.334960 11.793138 9.024501 5.634015 2.982482 6.561861 1.378421 8.053350 2.485730 8.909283 3.147994 10.288193 4.252065 3.824821 2.453699 6.214849 2.391381 5.806692 0.000000 5.405834 9.063573 5.631341 8.977738 6.849751 4.081838 10.571903 7.844758 2.409586 5.193273 3.783875 6.673241 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5.117862 2.186504 5.912864 3.874406 9.431521 9.143721 3.482434 2.252292 8.478328 9.638050 4.040345 3.587993 10.944454 11.271889 5.818161 5.199875 7.079347 0.000000 5.978034 10.177981 5.681945 10.633045 7.545454 5.607571 11.395297 8.630732 2.109012 7.359133 2.664868 8.815547 3.674002 9.244367 5.020390 10.476235 3.452346 4.722615 3.358954 7.120839 1.091997 6.489730 3.874383 5.912756 2.186572 5.118736 2.251911 3.481635 9.144260 9.432247 4.039650 3.590456 8.482498 9.638574 5.819843 5.203077 10.950839 11.274736 4.216633 8.061060 0.000000 11.250827 3.213146 11.100075 3.634346 12.749171 10.004440 4.651373 1.923665 7.380139 2.109990 8.840602 2.608646 9.771135 2.976295 11.163290 3.741845 4.748236 3.475986 7.145848 3.360313 6.513437 1.102588 5.934169 3.893636 5.145673 2.212182 9.003969 9.225001 2.513141 3.657340 9.426270 9.988728 2.499034 3.926010 11.886631 11.657103 4.462976 4.437608 8.105347 4.216503 7.080908 0.000000 5.655975 9.102048 6.005573 8.833933 6.962907 4.159846 10.659280 8.027251 3.379649 5.051551 4.623149 6.449451 5.138184 7.493889 6.162763 8.875861 2.203100 2.794375 2.137894 4.097036 3.874877 5.067125 1.093115 2.808927 3.440888 4.109276 5.461335 4.715751 6.856026 6.529394 4.478052 5.846386 7.305477 7.705476 6.788916 6.892744 9.665771 9.277835 2.517965 4.625240 4.964893 6.105616 0.000000 7.717205 7.633889 8.254607 7.488411 8.964252 6.195556 9.216174 6.785747 5.059353 3.383424 6.451506 4.651560 6.790149 5.563549 7.986762 7.022709 2.794260 2.203902 4.102812 2.142261 5.066205 3.884595 2.810944 1.092920 4.111422 3.440730 7.162250 6.791715 5.322796 4.601227 6.004785 7.246890 5.497994 5.581819 8.458349 8.807878 7.755048 7.409886 4.654408 2.493500 6.087297 4.983684 2.340387 0.000000 7.632242 7.723499 7.483950 8.263311 9.215059 6.784505 8.969598 6.201954 3.383440 5.060368 4.651605 6.452786 5.563780 6.792920 7.023189 7.991458 2.203903 2.794525 3.884640 5.066852 2.142265 4.103850 3.440728 4.111700 1.092907 2.811672 4.601169 5.322482 6.792373 7.163488 5.496282 5.583987 6.008946 7.247855 7.754889 7.411983 8.464696 8.811074 4.983778 6.087876 2.493602 4.655816 4.379781 4.642664 0.000000 9.100377 5.660771 8.829321 6.013572 10.657754 8.026062 6.966994 4.163919 5.052612 3.379676 6.450839 4.623146 7.494724 5.139408 8.876586 6.165929 2.794725 2.203148 5.067883 3.874909 4.098095 2.137888 4.109618 3.440914 2.809700 1.093121 6.531202 6.857254 4.715236 5.461189 7.304229 7.708203 4.479971 5.846064 9.665509 9.280636 6.793275 6.894587 6.106389 4.964921 4.626520 2.518087 4.641321 4.379819 2.341104 0.000000 2.400588 14.783252 1.001046 14.485837 2.955877 3.260817 16.201238 13.458180 5.045562 11.229355 4.112153 12.662625 4.427853 13.697276 3.661315 14.990617 7.294197 8.617127 5.004151 10.495199 6.262538 10.816931 6.218759 9.183439 7.288224 9.552037 4.671016 3.099383 12.848928 12.861678 4.824654 5.386960 13.332359 14.036810 4.442624 3.424329 15.768275 15.448105 4.227946 11.080510 6.559491 11.635622 6.467653 8.769740 8.253154 9.430390 0.000000 14.779275 2.400605 14.479155 1.001024 16.196607 13.454472 2.959962 3.257001 11.230571 5.045347 12.664323 4.110985 13.697747 4.427730 14.990089 3.662135 8.617712 7.294636 10.817080 6.262034 10.497116 5.004945 9.551695 7.288037 9.185178 6.219754 12.864580 12.850345 3.097888 4.668432 13.330470 14.039672 4.823358 5.387528 15.766283 15.450176 4.443298 3.425148 11.635277 6.558576 11.083226 4.229066 9.428976 8.252747 8.772260 6.469147 14.831281 0.000000 C16H22N2O6S2(2+) 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 0 380.31099999999975 AuxInfo=1/0/N:13,14,23,25,24,26,11,12,19,21,20,22,15,16,17,18,9,10,3,5,6,4,7,8,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,22)(20,21,23,24)(25,26)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,15.3,16.3,20.1,21.1,23.1,24.1/rA:48SSOOO1O1O1O1NNCCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;;s9;s10;s11;s12;s1s13;s2s14;;s17;s9;s10;s9;s10;s17s19;s18s20;s17s21;s18s22;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s19;s20;s21;s22;s23;s24;s25;s26;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6363963 0.0404442 0.0394837 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= 21736 NPrTT= 108490 LenC2= 15136 LenP2D= 45553. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 1.41D-03 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 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= 279 279 279 279 280 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1976.32978726843 -1974.76254237022 1.567244898214 -1975.33200462020 -0.569462249989 -1975.22646944335 0.105535176852 -1975.71528703810 -0.488817594745 -1977.29987669860 -1.584589660504 -1977.32678232764 -0.026905629034 -1977.36334599179 -0.036563664155 -1977.37840232556 -0.015056333768 -1977.38500719342 -0.006604867864 -1977.38580908095 -0.000801887527 -1977.38625619851 -0.000447117562 -1977.38634595218 -0.000089753666 -1977.38636491124 -0.000018959064 -1977.38647453874 -0.000109627503 -1977.38646973735 0.000004801390 -1977.38647755603 -0.000007818679 -1977.38647770688 -0.000000150843 -1977.38647947529 -0.000001768418 -1977.38647951555 -0.000000040255 -1977.38647952729 -0.000000011741 -1977.38647952826 -0.000000000966 -1977.38647952831 -0.000000000053 -1977.38647952838 -0.000000000071 -1977.38647953 24 1.969882387642e+03 -9.643729739522e+03 3.175836579519e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 330214 IEndB= 330214 NGot= 402653184 MDV= 402442331 LenX= 402442331 LenY= 402339490 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= 402652380 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= 580000000 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= 2.26D-14 1.00D-09 XBig12= 9.00D+02 1.74D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 2.26D-14 1.00D-09 XBig12= 6.94D+02 3.99D+00. 144 vectors produced by pass 2 Test12= 2.26D-14 1.00D-09 XBig12= 1.72D+00 1.36D-01. 144 vectors produced by pass 3 Test12= 2.26D-14 1.00D-09 XBig12= 9.59D-04 2.25D-03. 104 vectors produced by pass 4 Test12= 2.26D-14 1.00D-09 XBig12= 9.53D-08 1.93D-05. 10 vectors produced by pass 5 Test12= 2.26D-14 1.00D-09 XBig12= 1.06D-11 2.69D-07. 3 vectors produced by pass 6 Test12= 2.26D-14 1.00D-09 XBig12= 2.78D-15 6.97D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 693 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 277.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 435.256 7.365 229.612 0.027 0.047 167.713 752.476 -0.381 565.821 0.125 0.255 317.553 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7312.600S 2017-09-23T05:43:52.000+02:00 -88.50262 -88.50250 -18.98771 -18.98771 -18.97603 -18.97590 -18.97124 -18.97111 -14.35597 -14.35595 -10.22698 -10.22697 -10.21553 -10.21539 -10.21377 -10.21370 -10.19200 -10.19199 -10.18856 -10.18853 -10.18397 -10.18396 -10.16154 -10.16144 -10.14567 -10.14560 -8.09327 -8.09315 -6.11319 -6.11307 -6.11224 -6.11213 -6.10979 -6.10966 -1.19079 -1.19055 -1.18842 -1.18827 -1.10347 -1.10341 -1.08995 -1.08975 -1.05603 -1.01493 -0.98375 -0.98066 -0.97251 -0.96343 -0.92032 -0.89840 -0.87695 -0.86718 -0.85733 -0.83743 -0.82491 -0.81131 -0.77129 -0.76785 -0.75332 -0.74401 -0.72803 -0.71121 -0.70771 -0.68778 -0.68377 -0.67697 -0.67459 -0.67044 -0.67028 -0.66842 -0.66370 -0.65374 -0.64909 -0.63292 -0.62587 -0.62576 -0.61726 -0.61228 -0.60761 -0.60193 -0.59873 -0.59840 -0.58918 -0.58135 -0.57204 -0.57017 -0.56954 -0.55994 -0.55186 -0.54686 -0.54272 -0.53672 -0.51647 -0.51483 -0.51144 -0.47337 -0.47335 -0.46130 -0.46124 -0.44951 -0.44937 -0.44389 -0.44376 -0.43694 -0.43673 -0.37893 -0.32682 -0.32415 -0.31826 -0.30876 -0.30851 -0.25937 -0.25928 -0.21726 -0.20791 -0.20710 -0.18634 -0.18533 -0.17660 -0.17578 -0.17530 -0.14845 -0.14073 -0.13251 -0.13188 -0.12672 -0.12263 -0.11855 -0.11745 -0.11275 -0.11185 -0.10971 -0.10140 -0.09696 -0.07279 -0.07052 -0.06807 -0.06148 -0.05655 -0.05618 -0.05057 -0.04694 -0.04681 -0.04199 -0.03639 -0.02921 -0.02256 -0.01905 -0.01331 -0.01209 -0.00942 -0.00128 0.00690 0.00824 0.02349 0.03055 0.03343 0.04158 0.04752 0.05393 0.05854 0.06387 0.06993 0.07183 0.07912 0.08038 0.08783 0.08910 0.09326 0.10346 0.10614 0.10791 0.11240 0.11462 0.11522 0.12161 0.12835 0.12893 0.13111 0.15123 0.15391 0.15600 0.16229 0.17118 0.17597 0.18696 0.18747 0.19107 0.20612 0.20865 0.22884 0.23196 0.24015 0.24233 0.25238 0.25262 0.26824 0.27383 0.27776 0.29279 0.29698 0.30423 0.31960 0.32786 0.33907 0.34283 0.34888 0.35040 0.36285 0.37525 0.38352 0.39184 0.41199 0.41743 0.42894 0.43547 0.43913 0.45284 0.45296 0.47956 0.51033 0.52545 0.53871 0.53903 0.54041 0.54048 0.55326 0.56116 0.56318 0.61015 0.61231 0.62170 0.62363 0.63365 0.63526 0.63914 0.65493 0.66650 0.66810 0.66851 0.68201 0.68537 0.69765 0.70005 0.71559 0.71726 0.71961 0.74273 0.74908 0.76323 0.76870 0.77400 0.78783 0.79605 0.80106 0.81023 0.82347 0.86670 0.86713 0.87970 0.90385 0.91963 0.93210 0.93830 0.96104 0.96362 0.98442 1.01195 1.02961 1.03534 1.04753 1.05039 1.06920 1.07254 1.11028 1.13420 1.13765 1.14439 1.18626 1.18847 1.23661 1.27199 1.36262 1.36393 1.44283 1.44388 4.83601 4.83612 4.86285 4.86309 4.89284 4.89314 7.03058 7.03099 22.02834 22.18738 22.22973 22.25030 22.25916 22.26044 22.28647 22.35402 22.35570 22.40199 22.41290 22.41350 22.42517 22.42733 22.45411 22.48041 31.17549 31.18452 41.17011 41.17025 41.22660 41.22700 41.26027 41.26041 191.24082 191.24139 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 S S O O O O O O N N 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 1.064378 1.064214 -0.592976 -0.592811 -0.431969 -0.554374 -0.431840 -0.554476 -0.061649 -0.061582 -0.393658 -0.393529 -0.405728 -0.405729 -0.585726 -0.585551 0.375438 0.375436 -0.135429 -0.148217 -0.148230 -0.135679 -0.325236 -0.298974 -0.298960 -0.325067 0.256635 0.337801 0.337452 0.256628 0.288492 0.285382 0.288533 0.285287 0.334199 0.333492 0.334144 0.333555 0.376308 0.299909 0.299868 0.376372 0.283673 0.282458 0.282445 0.283663 0.415865 0.415762 2.00000 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 S S O O O O O O N N C C C C C C C C C C C C C C C C 1.064378 1.064214 -0.177112 -0.177049 -0.431969 -0.554374 -0.431840 -0.554476 -0.061649 -0.061582 0.200778 0.200551 0.168147 0.168091 0.081965 0.082148 0.375438 0.375436 0.240879 0.151692 0.151639 0.240692 -0.041563 -0.016517 -0.016515 -0.041404 2.00000 1.23121463e-02 6.01051710e-03 -1.55084814e+00 4.35256233e+02 7.36468422e+00 2.29612189e+02 2.69713688e-02 4.74922150e-02 1.67713117e+02 -0.5110 -0.0020 -0.0016 -0.0005 1.5785 9.3219 12.0825 29.7523 30.9434 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 11.9973 29.7481 30.9171 35.6405 44.9673 59.5483 61.9335 79.1769 85.6535 113.6607 119.9444 131.4548 154.2729 158.6876 180.0653 188.8180 200.6038 218.5053 223.7389 244.2887 246.5409 278.9207 287.0254 296.6593 297.3856 324.2443 325.6549 327.6911 333.2929 338.3380 352.6076 387.9275 403.9656 408.9775 410.6346 422.4069 436.3192 469.3002 491.6115 498.3767 526.0168 543.0662 543.8033 568.9514 610.0410 654.2835 666.6047 689.1135 734.4678 751.4876 771.7231 787.1675 798.7909 809.7819 823.0798 825.0660 848.7325 867.2219 871.3405 871.7465 893.7541 909.7450 956.2460 957.4054 977.8015 978.8867 997.1232 997.3890 1011.7295 1013.1085 1021.0632 1041.0239 1042.5195 1044.3356 1044.4364 1048.3423 1048.6973 1073.2186 1073.9170 1122.2565 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