Gaussian 09 GINC-KIMIK2035 CBGUSER 000039847 EM64L-G09RevD.01 7-May-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 286.1748999999998 0 1 AuxInfo=1/0/N:21,22,20,17,18,19,7,9,13,12,8,11,14,15,16,10,6,5,1,2,3,4/E:(1,2)(4,5)(9,10)(13,14)(20,21)/CRV:9.3,10.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:45OOOOO1NCCCC3C3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s6;s1s7;s5s6;s10;s11;s11;s2s13;s3s12;s4s14s15;s2;s3;s4;s19;s17;s18;s7;s7;s8;s8;s9;s9;s12;s13;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23889.inp" -scrdir="/scratch/" chk=000039847.chk nprocshared=4 mem=7GB #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 000039847 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 16 16 16 16 16 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 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 0 0 0 0 0 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 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 (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 1 1 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 9 9 10 11 11 12 12 13 13 14 15 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 8 9 14 17 15 18 16 19 10 7 8 10 9 23 24 25 26 27 28 11 12 13 15 29 14 30 16 16 21 31 32 22 33 34 20 35 36 37 38 39 40 41 42 43 44 45 1.4325 1.4366 1.3623 1.4262 1.3623 1.4262 1.3634 1.4257 1.2295 1.4463 1.4432 1.3837 1.5104 1.0924 1.0952 1.0948 1.0938 1.0929 1.0959 1.4722 1.3921 1.3918 1.3948 1.0873 1.3949 1.0872 1.3949 1.3948 1.5138 1.0954 1.0972 1.5138 1.0973 1.0954 1.5138 1.0954 1.0955 1.0936 1.0951 1.0951 1.0949 1.0951 1.0936 1.0951 1.0948 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 14 15 16 7 7 8 6 6 6 9 9 23 1 1 1 6 6 25 1 1 1 7 7 27 5 5 6 10 10 12 11 11 15 11 11 14 2 2 13 3 3 12 4 4 14 2 2 2 21 21 31 3 3 3 22 22 33 4 4 4 20 20 35 19 19 19 37 37 38 17 17 17 40 40 41 18 18 18 43 43 44 1 2 3 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 9 17 18 19 8 10 10 9 23 24 23 24 24 6 25 26 25 26 26 7 27 28 27 28 28 6 11 11 12 13 13 15 29 29 14 30 30 13 16 16 12 16 16 14 15 15 21 31 32 31 32 32 22 33 34 33 34 34 20 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 106.0063 117.0296 117.0257 116.9895 109.3643 128.3465 122.2716 102.2924 112.9926 107.1886 113.4456 111.3049 109.3228 106.4314 110.0462 110.2606 109.6389 110.6036 109.8079 104.375 110.3249 108.0722 113.1703 111.572 109.1381 124.9953 117.4205 117.582 119.7702 119.8073 120.4225 119.7886 119.9122 120.2971 119.7888 119.9035 120.3059 119.3964 120.6052 119.9985 119.4192 120.5808 120.0 119.9724 120.0259 120.0017 109.0147 108.9658 110.9925 109.8612 109.1847 108.8107 109.0095 111.0636 108.9065 109.1584 109.8972 108.7948 109.0071 109.9435 109.9664 109.7032 109.6562 108.5536 110.9525 110.5876 110.5916 108.8353 108.8314 106.9308 110.7027 110.6023 110.9438 106.8468 108.8191 108.8095 110.5975 110.7444 110.935 106.8447 108.7931 108.8088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 8 8 8 17 17 14 14 14 18 18 15 15 15 19 19 16 16 16 8 8 8 10 10 10 7 7 7 10 10 10 7 7 8 8 6 6 6 23 23 23 24 24 24 5 5 6 6 10 10 13 13 10 10 12 12 11 11 29 29 11 11 30 30 2 2 13 13 3 3 12 12 2 2 2 31 31 31 32 32 32 3 3 3 33 33 33 34 34 34 4 4 4 35 35 35 36 36 36 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 8 8 8 9 9 9 14 14 17 17 17 15 15 18 18 18 16 16 19 19 19 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 16 16 16 16 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 20 20 20 20 20 20 20 20 20 6 25 26 7 27 28 13 16 21 31 32 12 16 22 33 34 14 15 20 35 36 9 23 24 9 23 24 1 25 26 1 25 26 5 11 5 11 1 27 28 1 27 28 1 27 28 12 13 12 13 15 29 15 29 14 30 14 30 3 16 3 16 2 16 2 16 4 15 4 15 4 14 4 14 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 37 38 39 37 38 39 37 38 39 -22.8392 95.8859 -142.8354 33.8348 155.7108 -85.039 -59.9942 119.9836 -150.604 89.5012 -30.3043 60.0067 -120.0466 149.394 29.0859 -90.7059 -89.9975 89.9775 179.399 -60.3141 59.1557 17.7559 140.0872 -99.4148 -160.7289 -38.3976 82.1004 2.3184 -116.6734 122.0923 -179.087 61.9212 -59.3131 179.9984 0.5549 1.6891 -177.7544 -31.3274 -151.3088 85.1401 -153.3498 86.6688 -36.8823 82.8532 -37.1282 -160.6793 90.4257 -89.4865 -90.0879 89.9999 -179.907 -0.4197 0.0046 179.4919 179.9111 0.4154 -0.0005 -179.4962 179.9403 -0.0067 0.455 -179.492 179.9764 -0.0015 -0.53 179.4921 -0.0032 -179.9782 179.9745 -0.0005 0.0832 -179.9418 -179.9704 0.0046 59.6373 -58.5957 -179.4394 178.977 60.7441 -60.0997 -61.7692 179.9979 59.1541 58.5865 -59.6671 179.4005 -179.9393 61.8071 -59.1253 -60.6993 -178.9528 60.1147 179.9961 -59.1318 59.1262 59.5613 -179.5665 -61.3086 -59.5697 61.3024 179.5603 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 239 270 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 45 45 45 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= 15931 NPrTT= 80731 LenC2= 13801 LenP2D= 42649. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 3.11D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00226 0.00412 0.00466 0.00526 0.00583 0.00598 0.00704 0.01086 0.01344 0.01388 0.01469 0.01719 0.01974 0.02039 0.02160 0.02173 0.02178 0.02192 0.02214 0.02224 0.02272 0.02416 0.02778 0.04251 0.04395 0.04685 0.05309 0.05569 0.05595 0.05659 0.05729 0.05743 0.05759 0.05771 0.05798 0.05799 0.05801 0.05804 0.05842 0.06325 0.06574 0.07892 0.08190 0.08846 0.10797 0.10980 0.11087 0.11158 0.11179 0.11314 0.11591 0.13531 0.13562 0.13599 0.15175 0.15896 0.15998 0.16000 0.16002 0.16004 0.16008 0.16018 0.16029 0.16093 0.16151 0.21103 0.21629 0.21910 0.21993 0.22191 0.22558 0.22853 0.23594 0.23758 0.23933 0.24683 0.24783 0.25059 0.25366 0.28108 0.28722 0.29663 0.30813 0.30966 0.30993 0.32698 0.32995 0.33979 0.33997 0.34133 0.34160 0.34192 0.34204 0.34225 0.34232 0.34233 0.34234 0.34254 0.34264 0.34306 0.34339 0.34381 0.34391 0.34413 0.34433 0.34482 0.34567 0.35188 0.35250 0.35564 0.36452 0.36833 0.37359 0.38551 0.39525 0.40697 0.41639 0.42290 0.43402 0.44812 0.46748 0.47201 0.48417 0.48977 0.50735 0.51477 0.53128 0.57809 0.87315 RFO step: Lambda=-4.89977772D-08. 1 2 0.00092370 0.00000065 0.00000040 0.00000009 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 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 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 2.76594 2.79291 2.63982 2.79526 2.65825 2.78996 2.63967 2.81870 2.41544 2.80621 2.82437 2.62973 2.92142 2.08285 2.09142 2.09441 2.08170 2.07917 2.09686 2.83971 2.67526 2.67136 2.67337 2.06357 2.67051 2.06473 2.69976 2.69443 2.88331 2.09528 2.09667 2.88465 2.09795 2.09577 2.88343 2.08732 2.09515 2.08953 2.08493 2.08539 2.08516 2.08446 2.08866 2.08440 2.08538 2.08848 1.83987 2.04830 2.05614 2.05097 1.91543 2.25904 2.05694 1.76783 1.94198 1.94598 1.97527 1.92484 1.90553 1.82639 1.96206 1.88152 1.91134 1.96301 1.91855 1.80153 1.87200 1.92945 1.99270 1.93929 1.92389 2.08268 2.11717 2.08328 2.14888 2.03500 2.09721 2.08944 2.09395 2.09763 2.09866 2.05355 2.13082 2.16750 2.01552 2.10016 2.16080 2.01383 2.10844 2.06073 2.14671 2.07173 1.85967 1.90808 1.91103 1.94573 1.94424 1.89461 1.86378 1.91250 1.90741 1.94009 1.94224 1.89741 1.85371 1.90589 1.89080 1.95515 1.94664 1.90956 1.92270 1.93077 1.92686 1.89797 1.89389 1.89079 1.93227 1.92964 1.92027 1.89005 1.89466 1.89604 1.92924 1.93441 1.92042 1.89199 1.89425 1.89253 -0.49821 1.57465 -2.59128 0.70005 2.81005 -1.37508 0.07532 -3.06545 3.09457 0.98966 -1.08387 -0.09906 3.02546 -3.08143 1.09875 -0.97867 -2.14813 1.09102 3.09412 -1.07760 1.00083 0.31426 2.41829 -1.73294 -2.47315 -0.36912 1.76284 0.09903 -2.00785 2.13667 2.93280 0.82593 -1.31274 2.78265 -0.36981 0.01922 -3.13325 -0.60880 -2.63461 1.45950 -2.68915 1.56822 -0.62086 1.45375 -0.57207 -2.76115 2.57875 -0.49333 -0.55176 2.65936 -3.07805 -0.00689 -0.00836 3.06280 3.10530 -0.01793 0.03105 -3.09219 3.09909 -0.02454 0.02808 -3.09555 3.12151 -0.02095 -0.03927 3.10145 0.08107 3.12938 -3.05973 -0.01142 -0.04742 -3.09086 3.07766 0.03421 1.04973 -1.04487 -3.13918 3.13028 1.03568 -1.05863 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-0.00002 -0.00001 -0.00044 -0.00043 -0.00047 0.00016 0.00018 0.00014 -0.00054 -0.00057 0.00067 0.00065 0.00068 0.00040 0.00035 -0.00027 -0.00028 -0.00026 -0.00068 -0.00068 -0.00090 -0.00087 -0.00089 -0.00048 -0.00046 -0.00050 -0.00182 -0.00179 -0.00183 0.00059 0.00066 0.00076 0.00183 0.00189 0.00199 0.00107 0.00139 -0.00037 -0.00005 0.00021 0.00013 0.00019 0.00012 0.00005 0.00011 0.00027 0.00020 0.00026 0.00009 0.00006 -0.00024 -0.00027 -0.00003 -0.00016 0.00000 -0.00012 0.00012 0.00016 0.00009 0.00013 -0.00015 -0.00011 -0.00003 0.00002 -0.00010 -0.00007 -0.00014 -0.00011 -0.00001 -0.00001 -0.00004 -0.00004 0.00015 0.00017 0.00011 0.00013 0.00024 0.00026 0.00025 0.00018 0.00020 0.00019 0.00025 0.00027 0.00026 -0.00026 -0.00025 -0.00026 -0.00026 -0.00025 -0.00026 -0.00025 -0.00024 -0.00025 -0.00015 -0.00011 -0.00012 -0.00007 -0.00002 -0.00003 -0.00024 -0.00020 -0.00021 2.76580 2.79290 2.63969 2.79531 2.65818 2.78999 2.63971 2.81893 2.41542 2.80611 2.82435 2.62965 2.92140 2.08288 2.09144 2.09444 2.08170 2.07916 2.09688 2.83975 2.67527 2.67136 2.67339 2.06357 2.67050 2.06475 2.69980 2.69442 2.88329 2.09527 2.09666 2.88464 2.09795 2.09576 2.88340 2.08728 2.09513 2.08954 2.08492 2.08539 2.08516 2.08446 2.08866 2.08440 2.08539 2.08848 1.83981 2.04821 2.05620 2.05105 1.91549 2.25939 2.05695 1.76784 1.94205 1.94604 1.97526 1.92483 1.90542 1.82633 1.96201 1.88170 1.91140 1.96299 1.91845 1.80154 1.87206 1.92942 1.99269 1.93931 1.92384 2.08262 2.11716 2.08336 2.14891 2.03497 2.09722 2.08947 2.09391 2.09764 2.09866 2.05352 2.13085 2.16743 2.01562 2.10013 2.16078 2.01391 2.10837 2.06057 2.14682 2.07179 1.85966 1.90802 1.91101 1.94578 1.94426 1.89463 1.86381 1.91248 1.90738 1.94009 1.94225 1.89742 1.85362 1.90582 1.89074 1.95525 1.94670 1.90961 1.92271 1.93078 1.92686 1.89799 1.89386 1.89078 1.93226 1.92965 1.92029 1.89003 1.89466 1.89603 1.92925 1.93441 1.92045 1.89197 1.89423 1.89253 -0.49865 1.57422 -2.59175 0.70021 2.81023 -1.37494 0.07477 -3.06602 3.09523 0.99032 -1.08319 -0.09865 3.02582 -3.08170 1.09847 -0.97894 -2.14882 1.09035 3.09322 -1.07847 0.99995 0.31378 2.41784 -1.73343 -2.47497 -0.37091 1.76101 0.09962 -2.00720 2.13743 2.93463 0.82782 -1.31074 2.78372 -0.36842 0.01884 -3.13330 -0.60859 -2.63448 1.45969 -2.68903 1.56826 -0.62075 1.45402 -0.57187 -2.76089 2.57884 -0.49327 -0.55199 2.65909 -3.07809 -0.00705 -0.00836 3.06267 3.10543 -0.01778 0.03114 -3.09206 3.09894 -0.02465 0.02805 -3.09553 3.12141 -0.02102 -0.03941 3.10135 0.08106 3.12937 -3.05977 -0.01145 -0.04727 -3.09069 3.07776 0.03434 1.04996 -1.04462 -3.13894 3.13046 1.03588 -1.05844 -1.03331 -3.12789 1.06098 1.03949 -1.05867 3.13141 3.12475 1.02658 -1.06651 -1.04080 -3.13897 1.05112 -3.13212 -1.03307 1.05967 1.07170 -3.11244 -1.01970 -1.07565 1.02340 3.11614 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000092 0.000011 0.004551 0.000924 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.001856e-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 1 1 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 9 9 10 11 11 12 12 13 13 14 15 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 8 9 14 17 15 18 16 19 10 7 8 10 9 23 24 25 26 27 28 11 12 13 15 29 14 30 16 16 21 31 32 22 33 34 20 35 36 37 38 39 40 41 42 43 44 45 1.4637 1.4779 1.3969 1.4792 1.4067 1.4764 1.3969 1.4916 1.2782 1.485 1.4946 1.3916 1.546 1.1022 1.1067 1.1083 1.1016 1.1002 1.1096 1.5027 1.4157 1.4136 1.4147 1.092 1.4132 1.0926 1.4287 1.4258 1.5258 1.1088 1.1095 1.5265 1.1102 1.109 1.5258 1.1046 1.1087 1.1057 1.1033 1.1035 1.1034 1.103 1.1053 1.103 1.1035 1.1052 -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 = 0.0001|-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 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 8 14 15 16 7 7 8 6 6 6 9 9 23 1 1 1 6 6 25 1 1 1 7 7 27 5 5 6 10 10 12 11 11 15 11 11 14 2 2 13 3 3 12 4 4 14 2 2 2 21 21 31 3 3 3 22 22 33 4 4 4 20 20 35 19 19 19 37 37 38 17 17 17 40 40 41 18 18 18 43 43 44 1 2 3 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 9 17 18 19 8 10 10 9 23 24 23 24 24 6 25 26 25 26 26 7 27 28 27 28 28 6 11 11 12 13 13 15 29 29 14 30 30 13 16 16 12 16 16 14 15 15 21 31 32 31 32 32 22 33 34 33 34 34 20 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 105.4167 117.3587 117.808 117.512 109.7463 129.4337 117.8541 101.2894 111.2671 111.4963 113.1745 110.2852 109.1788 104.6442 112.4178 107.8034 109.5119 112.4721 109.9248 103.2198 107.2579 110.5495 114.1731 111.1133 110.2308 119.3285 121.3051 119.3633 123.1217 116.5972 120.1612 119.7163 119.9748 120.1852 120.2446 117.66 122.0867 124.1887 115.4809 120.3304 123.8046 115.3837 120.8044 118.0712 122.9972 118.7014 106.5511 109.3252 109.4938 111.4822 111.3967 108.553 106.7865 109.5781 109.2864 111.159 111.2822 108.7138 106.2096 109.1993 108.3348 112.0218 111.5345 109.4099 110.1626 110.6248 110.401 108.7457 108.5121 108.3342 110.7107 110.5601 110.0236 108.2918 108.5563 108.635 110.5375 110.8333 110.0322 108.403 108.5324 108.4341 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 8 8 8 17 17 14 14 14 18 18 15 15 15 19 19 16 16 16 8 8 8 10 10 10 7 7 7 10 10 10 7 7 8 8 6 6 6 23 23 23 24 24 24 5 5 6 6 10 10 13 13 10 10 12 12 11 11 29 29 11 11 30 30 2 2 13 13 3 3 12 12 2 2 2 31 31 31 32 32 32 3 3 3 33 33 33 34 34 34 4 4 4 35 35 35 36 36 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 8 8 8 9 9 9 14 14 17 17 17 15 15 18 18 18 16 16 19 19 19 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 16 16 16 16 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 20 20 20 20 20 20 20 20 6 25 26 7 27 28 13 16 21 31 32 12 16 22 33 34 14 15 20 35 36 9 23 24 9 23 24 1 25 26 1 25 26 5 11 5 11 1 27 28 1 27 28 1 27 28 12 13 12 13 15 29 15 29 14 30 14 30 3 16 3 16 2 16 2 16 4 15 4 15 4 14 4 14 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 37 38 39 37 38 39 37 38 -28.5454 90.2207 -148.4694 40.11 161.0039 -78.7862 4.3153 -175.6371 177.3056 56.7035 -62.1012 -5.6755 173.3463 -176.5527 62.9536 -56.0739 -123.079 62.5111 177.2799 -61.742 57.3435 18.0059 138.558 -99.2899 -141.7009 -21.1488 101.0033 5.6737 -115.0415 122.4221 168.0373 47.3221 -75.2143 159.4343 -21.1885 1.101 -179.5218 -34.8814 -150.9522 83.623 -154.077 89.8522 -35.5726 83.2935 -32.7773 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= 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 286.1748999999998 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 1.13234 0.85940 0.94680 0.88738 1.14943 1.33081 0.95728 0.36510 0.44590 0.15935 1.13217 0.85954 0.93262 0.89645 1.28019 1.03655 1.16994 0.41869 0.17953 0.34985 1.13217 0.85954 0.93258 0.89648 1.27367 1.05269 1.16037 0.41465 0.19341 0.34010 1.13217 0.85954 0.93233 0.89928 1.03502 1.38437 1.06734 0.21732 0.45091 0.25966 1.13247 0.85921 0.97213 0.85052 1.29902 1.02227 1.07875 0.41017 0.37286 0.22816 1.15914 0.83106 0.82653 0.63663 0.95748 1.19481 0.96173 0.08980 0.45235 0.05350 1.17424 0.81423 0.73961 0.59960 0.93891 0.96828 0.77171 0.11100 0.21443 0.03465 1.17435 0.81418 0.75880 0.56782 0.79004 1.01868 0.79249 0.05734 0.22728 0.04986 1.17433 0.81416 0.74900 0.59746 0.77159 0.94331 0.91266 0.05334 0.16731 0.13926 1.17438 0.81389 0.78604 0.26381 0.92602 0.76523 0.85742 0.12339 0.18915 0.05780 1.17424 0.81382 0.75668 0.37680 0.91857 0.93543 0.79752 -0.13431 -0.28285 0.20818 1.17426 0.81394 0.74441 0.56802 0.91828 0.94067 0.80694 0.15674 0.20460 0.24296 1.17426 0.81393 0.74387 0.56701 0.91899 0.93900 0.80803 0.16174 0.19918 0.24967 1.17432 0.81385 0.77076 0.26960 0.92508 0.82316 0.83647 -0.03807 -0.07920 0.20042 1.17432 0.81385 0.77088 0.26940 0.91884 0.82943 0.83628 -0.03418 -0.08382 0.20394 1.17425 0.81382 0.76278 0.31273 0.78527 0.95355 0.86702 0.00101 0.14348 0.18879 1.17436 0.81422 0.74996 0.57706 0.92943 0.86238 0.82160 0.12060 0.08374 0.10902 1.17436 0.81422 0.74991 0.57786 0.93137 0.87047 0.81190 0.11688 0.09308 0.10334 1.17436 0.81416 0.74837 0.59046 0.90787 0.96946 0.73359 0.07584 0.15503 0.07475 1.17419 0.81434 0.72823 0.67090 0.86405 0.94188 0.93006 0.11252 0.25028 0.20421 1.17419 0.81429 0.72766 0.67892 0.89038 0.91277 0.93136 0.14898 0.18361 0.22196 1.17420 0.81429 0.72770 0.67878 0.88755 0.91723 0.92958 0.14466 0.19095 0.21884 0.51520 0.23469 0.51897 0.23892 0.52037 0.24511 0.51865 0.22950 0.51803 0.24510 0.52043 0.26884 0.51631 0.22476 0.51636 0.22503 0.52300 0.26562 0.52075 0.28921 0.52054 0.28731 0.52288 0.26473 0.52436 0.27819 0.52438 0.27920 0.51281 0.28201 0.51146 0.25218 0.51146 0.25184 0.51291 0.26228 0.51151 0.24989 0.51226 0.27907 0.51158 0.24999 0.51313 0.26292 0.51220 0.27876 0.7435 0.7011 -7.7519 7.8190 -145.2927 -115.5126 -138.6158 -3.0077 -3.3612 -0.6965 -12.1523 17.6278 -5.4754 -3.0077 -3.3612 -0.6965 66.3216 -2.3270 -10.9535 -8.7929 13.0513 -17.9055 7.7598 1.3448 -7.1995 5.1258 -7269.8673 -2828.5311 -1053.6273 -51.9731 -200.7889 2.5241 2.4758 168.7016 2.5744 -1595.6717 -1365.0871 -678.5828 -26.0158 -25.1205 -10.8674 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 286.1748999999998 AuxInfo=1/0/N:21,22,20,17,18,19,7,9,13,12,8,11,14,15,16,10,6,5,1,2,3,4/E:(1,2)(4,5)(9,10)(13,14)(20,21)/CRV:9.3,10.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:45OOOOO1NCCCC3C3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s6;s1s7;s5s6;s10;s11;s11;s2s13;s3s12;s4s14s15;s2;s3;s4;s19;s17;s18;s7;s7;s8;s8;s9;s9;s12;s13;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.412790 0.000000 7.324635 4.781626 0.000000 8.821160 2.688994 2.791934 0.000000 4.127309 5.195398 6.093608 6.425954 0.000000 2.341421 6.157637 5.405908 6.606637 2.304952 0.000000 2.370508 6.626946 5.093772 6.651804 3.703726 1.484984 0.000000 1.463671 7.389558 6.864499 8.055995 2.723960 1.494593 2.436943 0.000000 1.477943 7.875860 6.595790 8.103796 4.434580 2.343924 1.545951 2.340252 0.000000 3.640398 4.964844 5.052055 5.738506 1.278193 1.391593 2.601330 2.472621 3.626057 0.000000 4.823550 3.757313 3.762217 4.240937 2.426510 2.499091 3.108825 3.861733 4.455108 1.502711 0.000000 5.178260 4.231621 2.488861 3.763549 3.665342 3.030019 3.109700 4.500349 4.639779 2.566551 1.415688 0.000000 5.982538 2.483357 4.230941 3.720399 2.863109 3.704871 4.368157 4.917693 5.596499 2.481655 1.413625 2.452245 0.000000 7.198822 1.396933 3.706401 2.422890 4.253964 4.913196 5.332831 6.229054 6.659951 3.795331 2.451090 2.836976 1.413173 0.000000 6.549723 3.698136 1.406683 2.480626 4.825866 4.427220 4.368556 5.905732 5.887807 3.848643 2.447665 1.414686 2.827236 2.455722 0.000000 7.457642 2.389486 2.394021 1.396852 5.084250 5.220569 5.345802 6.662613 6.797524 4.346928 2.846794 2.469874 2.465192 1.428654 1.425829 0.000000 8.604624 1.479190 6.117627 4.162723 5.043096 6.441489 7.126841 7.465712 8.210877 5.154819 4.289267 5.134404 2.875962 2.457362 4.911217 3.743162 0.000000 6.916565 6.115804 1.476383 4.261028 6.410492 5.310704 4.822775 6.658182 6.252870 5.289414 4.300213 2.888062 5.135582 4.919171 2.469042 3.745992 7.367916 0.000000 9.373312 3.792379 2.989368 1.491589 7.482368 7.317966 7.072165 8.801750 8.462650 6.646569 5.159310 4.485036 4.794079 3.573089 3.148474 2.470009 5.243689 4.371497 0.000000 10.878327 4.548260 4.220611 2.413234 8.788509 8.784192 8.587510 10.263030 9.987026 8.038526 6.538273 5.903513 6.029386 4.689808 4.526143 3.725023 5.924077 5.534414 1.525844 0.000000 10.112601 2.408707 7.166416 4.804668 6.525849 7.964086 8.610768 8.977441 9.685383 6.680303 5.780899 6.520760 4.373046 3.719637 6.101238 4.785546 1.525781 8.514199 5.747658 6.070862 0.000000 8.276717 7.163060 2.410734 4.914459 7.923715 6.803889 6.219057 8.117276 7.574696 6.814888 5.791725 4.385983 6.520612 6.107718 3.733214 4.788744 8.513048 1.526492 4.719015 5.579835 9.521435 0.000000 3.330288 5.974374 4.595926 5.951994 3.972745 2.146478 1.102199 3.303161 2.223944 2.795822 2.847636 2.784932 3.934143 4.730135 3.839363 4.701212 6.558740 4.554014 6.244667 7.769785 7.987864 5.930162 0.000000 2.817984 7.074515 4.748959 6.713437 4.357004 2.152790 1.106730 3.040603 2.191157 3.214917 3.524181 3.108584 4.889949 5.712813 4.290903 5.478098 7.727971 4.181272 7.081865 8.571371 9.202061 5.493369 1.800324 0.000000 2.146617 7.319050 7.477767 8.335861 2.548046 2.137450 3.143415 1.108312 2.878503 2.680958 4.126247 5.030445 4.922112 6.298553 6.386062 6.943351 7.189551 7.446871 9.121005 10.562151 8.660545 8.940124 3.782278 3.951770 0.000000 2.083698 7.848664 7.198267 8.468902 2.935464 2.169319 3.218531 1.101589 3.238571 2.914493 4.308056 4.887523 5.375576 6.682186 6.292368 7.090223 7.908691 6.895415 9.317263 10.738445 9.415889 8.321152 4.165360 3.538582 1.809417 0.000000 2.087990 8.725181 6.957897 8.706141 5.489693 3.303826 2.234626 3.272586 1.100247 4.620784 5.322456 5.279454 6.514120 7.479862 6.443040 7.460316 9.159328 6.437433 8.926697 10.447597 10.619796 7.623685 2.816933 2.449145 3.886257 4.017490 0.000000 2.137020 7.760737 7.048279 8.244250 4.526972 2.803316 2.203867 2.755397 1.109613 3.844552 4.656248 5.045720 5.589413 6.662573 6.225687 6.951770 7.973434 6.898043 8.569269 10.085679 9.399676 8.240306 2.460385 3.093606 2.870383 3.798383 1.812768 0.000000 4.649335 5.322223 2.755717 4.652815 3.977676 2.784902 2.629203 4.174659 4.159212 2.799894 2.177468 1.091994 3.439600 3.927778 2.178821 3.457970 6.199749 2.554274 5.232180 6.648377 7.603117 4.070603 2.582455 2.289853 4.910876 4.482045 4.657123 4.776357 0.000000 6.075777 2.788320 5.322201 4.615707 2.524264 3.930823 4.810974 4.892003 5.836137 2.620811 2.150851 3.424775 1.092610 2.198012 3.918554 3.468428 2.579745 6.192856 5.713998 6.870245 4.094968 7.597761 4.467914 5.480447 4.665058 5.340048 6.841385 5.698134 4.317460 0.000000 8.372201 2.122001 6.298755 4.600685 4.521539 6.199324 7.080213 7.120810 8.164637 4.836001 4.144652 5.100702 2.805036 2.720176 5.048733 4.037030 1.108775 7.441399 5.858651 6.568529 2.190084 8.642695 6.670938 7.651865 6.843351 7.428613 9.156874 8.007191 6.109125 2.332549 0.000000 8.091579 2.124699 6.412343 4.712251 4.746992 6.069995 6.712831 7.013427 7.649552 4.867734 4.176506 5.165137 2.825758 2.761520 5.134338 4.108410 1.109508 7.594857 5.629505 6.460589 2.189568 8.820104 6.109634 7.438077 6.629262 7.568699 8.611094 7.286544 6.193872 2.328466 1.800900 0.000000 6.199917 6.433810 2.123840 4.815893 6.255637 4.820992 4.072548 6.130458 5.407206 5.040575 4.213667 2.842880 5.202350 5.170509 2.780615 4.129640 7.616899 1.110188 4.800108 6.095114 8.838392 2.187719 3.782500 3.392687 6.940346 6.476744 5.489281 6.055309 2.300337 6.220250 7.739796 7.684373 0.000000 6.616590 6.281043 2.119261 4.680943 5.987927 5.001076 4.746142 6.255899 6.184114 4.961010 4.137791 2.818012 5.074294 5.035785 2.726651 4.026833 7.426292 1.109032 5.089024 6.216975 8.633573 2.188393 4.704871 4.039666 7.096093 6.327784 6.430801 6.925173 2.326018 6.069750 7.333485 7.700484 1.803478 0.000000 9.068617 4.595832 2.310662 2.128028 7.593041 7.127144 6.726896 8.621172 8.128969 6.631002 5.185694 4.248256 5.120644 4.080522 2.912919 2.765809 6.060102 3.523763 1.104562 2.193663 6.714513 3.707532 5.945293 6.585549 9.061694 9.112627 8.482851 8.344085 4.798501 6.133727 6.582304 6.392554 3.951384 4.364595 0.000000 9.161569 3.681410 3.551057 2.120022 7.388979 7.186143 6.870527 8.642244 8.154540 6.550705 5.119917 4.611405 4.682677 3.540310 3.455773 2.722790 5.026584 4.886334 1.108706 2.190742 5.526829 5.374426 5.937351 7.016340 8.872114 9.270126 8.625334 8.130091 5.400733 5.521192 5.787478 5.220447 5.088841 5.658356 1.806442 0.000000 11.449441 5.480189 4.797868 3.391172 9.635936 9.457778 9.113059 10.943870 10.458999 8.814896 7.329218 6.620078 6.894000 5.597001 5.258929 4.600345 6.831722 5.988335 2.171159 1.105733 6.932688 5.847366 8.242834 9.070473 11.261671 11.472774 10.834816 10.536110 7.289525 7.747021 7.547348 7.275860 6.458161 6.793522 2.548779 2.545101 0.000000 11.269680 4.166515 4.986061 2.652416 8.867925 9.113100 9.039999 10.559599 10.413621 8.244322 6.761749 6.341952 6.032854 4.634908 5.030481 3.969474 5.405272 6.382048 2.175191 1.103298 5.311859 6.568057 8.204371 9.135994 10.754196 11.047344 10.957483 10.426930 7.198732 6.742354 6.116368 5.992771 6.927177 6.987339 3.106624 2.531954 1.795556 0.000000 11.198360 4.989717 4.204495 2.662091 9.041859 9.070897 8.935251 10.546520 10.396503 8.311972 6.815367 6.089152 6.379958 5.059895 4.681066 4.002545 6.373422 5.422257 2.172538 1.103539 6.531917 5.305770 8.212488 8.815395 10.913730 10.921170 10.849002 10.595595 6.766336 7.252347 6.871430 7.031990 6.149711 6.001156 2.532453 3.104338 1.793124 1.789144 0.000000 10.469288 2.661208 7.247270 4.771081 7.146895 8.362086 8.844154 9.436905 9.897973 7.161501 6.174315 6.804987 4.802219 4.002570 6.269644 4.911190 2.176309 8.646529 5.451184 5.685973 1.103417 9.579105 8.109095 9.445652 9.128636 9.971551 10.779497 9.552879 7.894644 4.641979 3.106655 2.535178 8.921022 8.902615 6.476723 5.084104 6.425939 4.857015 6.290688 0.000000 10.684624 2.656480 7.145199 4.659092 6.998840 8.454091 9.122377 9.514962 10.296843 7.138447 6.150981 6.754334 4.788167 3.971973 6.197805 4.849526 2.174129 8.510588 5.683482 5.805216 1.103050 9.414718 8.535178 9.611778 9.282936 9.864936 11.215574 10.108007 7.826614 4.642432 2.534387 3.104878 8.966129 8.587027 6.660356 5.658683 6.727585 5.005536 6.109661 1.788366 0.000000 10.479808 3.382627 8.156612 5.883426 6.789650 8.421669 9.172202 9.297060 10.141270 7.122699 6.411968 7.302339 5.003355 4.588915 7.024611 5.767152 2.168987 9.463573 6.838852 7.166775 1.105272 10.528892 8.602553 9.837755 8.864120 9.716811 11.120920 9.789119 8.364814 4.503790 2.535776 2.535652 9.751184 9.528282 7.795566 6.576295 8.011915 6.381896 7.625253 1.793148 1.793736 0.000000 9.023419 7.122190 2.657231 4.754892 8.259221 7.400251 6.990545 8.726093 8.410379 7.245795 6.145866 4.799074 6.728744 6.181949 3.979665 4.837676 8.491405 2.174444 4.671925 5.301127 9.399897 1.103016 6.714826 6.301930 9.522303 8.853230 8.541000 9.070173 4.623080 7.797531 8.576272 8.930942 3.103678 2.533566 3.751827 5.505603 5.641646 6.271725 4.823113 9.499499 9.166773 10.422247 0.000000 8.723995 7.267190 2.670757 4.899350 8.457902 7.282486 6.556287 8.637939 7.861011 7.303905 6.202601 4.819091 6.832940 6.301191 4.025195 4.933620 8.667659 2.178574 4.371828 5.172693 9.598163 1.103537 6.111626 5.910493 9.409363 8.959399 7.860478 8.430933 4.613053 7.921966 8.933025 8.927059 2.532074 3.106880 3.280391 4.936461 5.249951 6.218817 5.018744 9.528433 9.531557 10.635768 1.789690 0.000000 8.308383 8.151838 3.383310 5.990922 8.395515 7.085677 6.424590 8.285618 7.671518 7.273967 6.422608 5.015772 7.301034 7.029966 4.601529 5.769293 9.460363 2.169648 5.811414 6.667660 10.527027 1.105176 6.279034 5.559028 9.193808 8.420391 7.593174 8.436633 4.482580 8.353936 9.534154 9.731535 2.535229 2.530973 4.785393 6.425596 6.888868 7.667027 6.370037 10.616042 10.434266 11.512604 1.792476 1.791792 0.000000 0.3179862 0.1674934 0.1169374 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= 256 256 256 256 256 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 15931 NPrTT= 80731 LenC2= 13524 LenP2D= 41369. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 2.98D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 256 256 256 256 256 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1052.52964745249 -1052.48632162037 0.043325832125 -1052.79041299645 -0.304091376085 -1052.66845010191 0.121962894541 -1052.90926492246 -0.240814820550 -1052.94511974790 -0.035854825442 -1052.94628766923 -0.001167921330 -1052.94669617796 -0.000408508724 -1052.94672867086 -0.000032492907 -1052.94673474580 -0.000006074938 -1052.94661646407 0.000118281729 -1052.94661682763 -0.000000363560 -1052.94661680832 0.000000019312 -1052.94661697430 -0.000000165980 -1052.94661700822 -0.000000033920 -1052.94661700911 -0.000000000888 -1052.94661700921 -0.000000000097 -1052.94661700922 -0.000000000014 -1052.94661701 18 1.049829704317e+03 -6.257192790308e+03 2.255793433445e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284364. IVT= 234100 IEndB= 234100 NGot= 939524096 MDV= 308756681 LenX= 308756681 LenY= 308685484 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.92530838e-01 2.75823930e-01 -3.04983881e+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 8 8 8 8 8 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 1 -0.020312517 -0.017969437 -0.005502336 0.033291194 0.002998717 0.013328704 0.033150437 -0.001476605 0.013282820 0.025161061 0.000176347 0.024002279 -0.038477931 -0.001655291 0.052463416 0.014740413 0.006403197 0.016127266 0.019415858 -0.010247469 -0.007060914 -0.017445351 0.000645722 0.021325643 0.002349644 0.012963034 -0.015043049 0.012738369 0.001799800 -0.037451156 0.002867498 -0.000859666 -0.016330060 -0.008085758 -0.005659128 0.000545168 -0.008074975 0.005841897 0.001018224 -0.021022319 -0.002471146 0.005779362 -0.020662336 0.001118857 0.006081604 0.005191136 0.000141602 -0.000706646 -0.005510410 0.018360974 -0.013997541 -0.004861015 -0.018261493 -0.015100360 0.009533467 0.000604443 -0.017273587 0.003438093 -0.000027551 0.006011457 0.006133070 0.001461482 0.003831076 0.006157465 -0.001587404 0.003671812 0.005207323 0.003475306 -0.000667456 0.004629871 -0.005822198 -0.009673643 -0.004660537 0.006891987 0.007669310 -0.007189589 -0.004313803 0.001646508 -0.003378973 -0.003056599 -0.003998330 0.003637005 0.010587074 -0.002539625 -0.001254577 -0.005345051 0.000625300 -0.001523263 0.005273144 0.001009117 -0.008623025 0.005735284 0.000103886 -0.004942884 -0.005802200 -0.005265725 -0.005298337 0.005706593 -0.004764134 -0.008193109 -0.006159326 -0.000060557 -0.004728662 -0.008074207 -0.006224430 -0.005220782 0.007969076 -0.006000451 0.002221055 0.000164504 -0.006852402 0.001425478 0.005518521 0.002009324 0.001752403 -0.005482148 0.001842200 0.004297360 -0.003801227 -0.003152191 0.001077052 0.003937230 0.004320048 -0.002314989 0.004894954 -0.004993698 0.001392749 -0.004068392 0.004151606 0.004054337 0.004238771 -0.003044928 -0.002080998 -0.004768177 -0.005142914 0.052463416 0.011335895 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1052.99631300409 -1052.99632481291 -0.000011808819 -1052.99632455753 0.000000255384 -1052.99632487819 -0.000000320657 -1052.99632489815 -0.000000019966 -1052.99632490393 -0.000000005773 -1052.99632490428 -0.000000000353 -1052.99632490435 -0.000000000069 -1052.99632490435 -0.000000000002 -1052.99632490 9 1.048015901229e+03 -6.145894558122e+03 2.201807149197e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284364. IVT= 234100 IEndB= 234100 NGot= 939524096 MDV= 308756681 LenX= 308756681 LenY= 308685484 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.796280 -18.785248 -18.779251 -18.769786 -18.727801 -14.036888 -9.999361 -9.978571 -9.969306 -9.964845 -9.964632 -9.961997 -9.958686 -9.954045 -9.951279 -9.938698 -9.921569 -9.910630 -9.902097 -9.900811 -9.888747 -9.881332 -0.975663 -0.972396 -0.965087 -0.940076 -0.937153 -0.841097 -0.780128 -0.715598 -0.710641 -0.709055 -0.688160 -0.663777 -0.662587 -0.623528 -0.594116 -0.583423 -0.568383 -0.563795 -0.540309 -0.527488 -0.518211 -0.492020 -0.470363 -0.460775 -0.452902 -0.444943 -0.437788 -0.434549 -0.425363 -0.420449 -0.415630 -0.406105 -0.394086 -0.380916 -0.379104 -0.373897 -0.366138 -0.362570 -0.358188 -0.350049 -0.346455 -0.343128 -0.339967 -0.338735 -0.334072 -0.331896 -0.326000 -0.316492 -0.312053 -0.296404 -0.292796 -0.289183 -0.283448 -0.272506 -0.257785 -0.224742 -0.223304 -0.209102 -0.203172 -0.193056 -0.182522 -0.064728 -0.022821 0.010072 0.027813 0.040347 0.059466 0.062626 0.070684 0.075429 0.077878 0.087504 0.092505 0.101570 0.102659 0.108832 0.111544 0.116601 0.124309 0.128417 0.138358 0.144396 0.146505 0.152593 0.154678 0.161522 0.162900 0.166728 0.167327 0.171475 0.174255 0.176195 0.180389 0.182188 0.188641 0.191815 0.193700 0.195983 0.199134 0.203666 0.205426 0.212424 0.223143 0.235269 0.240833 0.247052 0.253890 0.258385 0.260457 0.268601 0.271730 0.272741 0.275365 0.279749 0.283527 0.288024 0.291015 0.294941 0.303209 0.303614 0.312871 0.315197 0.323797 0.325188 0.328470 0.336736 0.344489 0.351149 0.355915 0.364000 0.367729 0.373292 0.381817 0.385265 0.396003 0.402683 0.411488 0.417948 0.429208 0.438238 0.441549 0.453074 0.456486 0.460041 0.480109 0.487629 0.495927 0.512634 0.518755 0.534819 0.550346 0.578083 0.586953 0.603228 0.611429 0.626958 0.637343 0.675173 0.680035 0.707320 0.709614 0.740924 0.773823 0.780607 0.801202 0.809381 0.817441 0.819027 0.837094 0.848650 0.862983 0.866371 0.872804 0.885198 0.897240 0.901762 0.911321 0.919222 0.929267 0.934483 0.938773 0.952920 0.962765 0.983522 0.996177 1.019628 1.032343 1.042243 1.052178 1.062890 1.065470 1.074394 1.080380 1.082095 1.086614 1.092344 1.094030 1.102756 1.106478 1.118027 1.128644 1.134867 1.154103 1.164637 1.181206 1.197531 1.200107 1.221832 1.255796 1.271625 1.278797 1.284226 1.293460 1.316939 1.374511 1.437091 1.493067 1.669971 1.702981 1.775537 1.781949 1.840326 22.283238 22.464593 22.494682 22.506344 22.514146 22.520955 22.530319 22.585961 22.600359 22.614637 22.622170 22.632439 22.635491 22.704674 22.725600 22.808301 31.509585 41.505046 41.553656 41.569370 41.576606 41.586083 29.116049 29.115911 29.118033 29.116717 29.117772 22.045578 15.956326 15.959334 15.955410 15.959546 15.955286 15.958204 15.954704 15.957975 15.959435 15.959748 15.953232 15.952709 15.952663 15.956298 15.956296 15.956642 2.460062 2.230235 2.518025 2.601224 2.505748 2.290260 1.609954 1.585052 1.582130 1.618807 1.547793 1.700568 1.694389 1.819911 1.519395 1.563413 1.606698 1.640677 1.574996 1.535014 1.516356 1.492002 1.120863 1.574047 1.483563 1.551007 1.054110 1.485123 1.045555 1.452009 1.587521 1.052686 1.432240 1.370903 1.329363 1.311466 1.452923 1.559692 1.203893 1.393641 1.388851 1.369637 1.262469 1.656692 1.386459 1.444609 1.445491 1.322418 1.227305 2.047368 1.843831 1.670988 2.053165 2.024033 1.807800 2.225409 2.206112 1.965969 2.157601 1.890219 2.004348 1.812020 1.754312 2.048530 2.155613 1.833168 1.485861 1.970606 1.500312 1.193433 2.096346 1.311689 1.282667 1.638804 1.326514 1.199538 1.475389 1.523789 1.304364 1.414554 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C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 1.13244 0.85931 0.95278 0.90245 1.16149 1.24668 0.99001 0.39833 0.41197 0.19885 1.13235 0.85931 0.94742 0.90889 1.16855 0.97041 1.28562 0.36254 0.15495 0.45045 1.13233 0.85935 0.94290 0.91437 1.16886 0.95503 1.30526 0.37026 0.15677 0.46971 1.13233 0.85939 0.94267 0.91405 0.99839 1.33420 1.09580 0.21866 0.43562 0.32636 1.13252 0.85920 0.96980 0.87398 1.27996 1.04688 1.04761 0.42810 0.31907 0.33412 1.15924 0.83100 0.82354 0.70531 0.94690 1.08880 1.03174 0.12987 0.25719 0.23919 1.17432 0.81427 0.73777 0.62355 0.92661 0.90744 0.80412 0.10193 0.16956 0.09562 1.17448 0.81415 0.75955 0.59568 0.74013 0.92877 0.88113 0.06375 0.15878 0.12771 1.17442 0.81414 0.74597 0.63552 0.79332 0.97468 0.81718 0.06703 0.21968 0.08788 1.17451 0.81391 0.78528 0.28320 0.90563 0.79460 0.79518 0.08569 0.11204 0.12207 1.17432 0.81383 0.74797 0.47303 0.88989 0.91938 0.80444 -0.08734 -0.30324 0.22232 1.17424 0.81396 0.73797 0.57546 0.90169 0.93139 0.82452 0.08299 0.13429 0.29174 1.17426 0.81396 0.74079 0.59390 0.89976 0.94292 0.80717 0.13940 0.19472 0.25665 1.17441 0.81388 0.77011 0.32504 0.89912 0.81922 0.82747 -0.00571 -0.08052 0.20592 1.17440 0.81389 0.76753 0.32178 0.91771 0.79675 0.83133 -0.01025 -0.07794 0.21542 1.17432 0.81391 0.75801 0.36565 0.77049 0.92862 0.86468 -0.00253 0.08176 0.21114 1.17442 0.81420 0.74807 0.61073 0.90379 0.73017 0.94625 0.10758 0.03313 0.17106 1.17442 0.81420 0.74781 0.60695 0.88088 0.73394 0.96393 0.11272 0.02741 0.17506 1.17445 0.81419 0.74863 0.61549 0.87053 0.95247 0.74719 0.05936 0.15858 0.09089 1.17423 0.81436 0.72743 0.67840 0.85983 0.93408 0.92319 0.11649 0.23761 0.21088 1.17422 0.81432 0.72499 0.69169 0.88936 0.89453 0.93561 0.16016 0.16739 0.23441 1.17422 0.81432 0.72486 0.69333 0.89720 0.88659 0.93576 0.17164 0.15633 0.23283 0.51053 0.23229 0.51532 0.26273 0.51117 0.24551 0.51498 0.23618 0.51480 0.24909 0.51365 0.27605 0.51764 0.22794 0.51025 0.19975 0.51418 0.26843 0.51499 0.27863 0.51537 0.28540 0.51424 0.27012 0.51268 0.25243 0.51571 0.28732 0.50799 0.29082 0.50853 0.25756 0.50850 0.26111 0.50868 0.26269 0.50823 0.25607 0.50762 0.28616 0.50793 0.25389 0.50876 0.26478 0.50743 0.28278 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 O O O O O 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 H -0.254303 -0.240485 -0.274828 -0.257466 -0.291244 -0.212781 -0.355196 -0.244134 -0.329816 0.127874 0.345408 -0.468248 -0.563532 0.251079 0.249388 0.033956 -0.239407 -0.237316 -0.231775 -0.676508 -0.686680 -0.687088 0.257189 0.221949 0.243323 0.248842 0.236114 0.210302 0.254421 0.289992 0.217387 0.206376 0.199226 0.215638 0.234888 0.196974 0.201197 0.233907 0.230386 0.228634 0.235702 0.206226 0.238179 0.226458 0.209789 0.00000 4.42617992e-01 -9.59288489e-01 -1.60689330e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1250 -2.4383 -4.0843 4.8880 -146.7237 -110.6116 -127.1348 1.7338 3.3563 1.6173 -18.5670 17.5451 1.0219 1.7338 3.3563 1.6173 61.7650 -32.8658 99.0364 18.5046 -15.3723 3.8187 -18.0428 -25.7800 39.2838 11.5578 -7907.8755 -3518.5180 -748.0390 -521.5321 -146.0259 -270.1617 -305.6734 55.2010 -365.1418 -1907.6261 -1233.6263 -779.7014 -144.1697 51.9006 -66.1516 0 -1052.9963249 3.906E-9 1.99E-5 -13.8041126,13.0443751,0.7597375,1.2890182,2.4952975,1.2023907 C01 [X(C16H23N1O5)] 0.442618 -0.9592885 -1.6068933 @ 0.000019760 0.000004320 0.000027717 -0.000039243 -0.000031294 0.000010587 -0.000041294 0.000013422 0.000019520 0.000007328 0.000051314 0.000075552 -0.000000002 -0.000016521 -0.000018107 0.000009876 -0.000001336 -0.000032219 -0.000015337 0.000000478 0.000008426 -0.000018707 -0.000039627 -0.000029979 -0.000003648 0.000001944 0.000006098 -0.000006107 0.000011615 0.000049104 0.000010753 0.000014362 -0.000009494 -0.000003464 0.000003505 0.000004923 -0.000019278 -0.000016117 0.000003150 0.000049681 0.000061074 0.000007426 0.000042994 -0.000033596 -0.000016825 -0.000050449 -0.000028327 -0.000010297 0.000005597 -0.000007909 -0.000002302 0.000028800 0.000006168 -0.000000344 0.000057469 -0.000045157 -0.000094078 -0.000009266 0.000007772 0.000014113 0.000002679 0.000000360 -0.000003193 0.000001192 -0.000000893 -0.000004322 0.000007865 -0.000000750 -0.000003443 0.000010847 -0.000005703 -0.000009578 -0.000006439 0.000013550 -0.000003150 -0.000003104 0.000016973 0.000006302 -0.000001732 0.000000148 -0.000003838 0.000000123 0.000002287 -0.000008216 -0.000003211 0.000001496 -0.000003363 0.000005193 0.000011834 0.000006130 -0.000008381 0.000001086 0.000003088 -0.000007154 -0.000003858 -0.000003560 -0.000004433 0.000002842 -0.000005126 -0.000007703 -0.000006907 -0.000000907 -0.000006636 0.000006056 0.000005580 -0.000005373 0.000004702 0.000006347 0.000003976 0.000000730 -0.000001894 -0.000001340 0.000002222 0.000000526 0.000000279 -0.000000724 0.000000528 -0.000001253 0.000004446 -0.000000246 0.000000286 -0.000003554 0.000001117 -0.000004241 0.000000145 0.000006119 0.000001964 0.000003432 0.000001061 0.000001163 -0.000002973 -0.000002306 -0.000000030 -0.000003036 0.000003370 286.1748999999998 AuxInfo=1/0/N:21,22,20,17,18,19,7,9,13,12,8,11,14,15,16,10,6,5,1,2,3,4/E:(1,2)(4,5)(9,10)(13,14)(20,21)/CRV:9.3,10.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:45OOOOO1NCCCC3C3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s6;s1s7;s5s6;s10;s11;s11;s2s13;s3s12;s4s14s15;s2;s3;s4;s19;s17;s18;s7;s7;s8;s8;s9;s9;s12;s13;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000039847 EM64L-G09RevD.01 7-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C16H23NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 286.1748999999998 0 1 AuxInfo=1/0/N:21,22,20,17,18,19,7,9,13,12,8,11,14,15,16,10,6,5,1,2,3,4/E:(1,2)(4,5)(9,10)(13,14)(20,21)/CRV:9.3,10.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:45OOOOO1NCCCC3C3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s6;s1s7;s5s6;s10;s11;s11;s2s13;s3s12;s4s14s15;s2;s3;s4;s19;s17;s18;s7;s7;s8;s8;s9;s9;s12;s13;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25022.inp" -scrdir="/scratch/" chk=000039847-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000039847 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 16 16 16 16 16 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 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 0 0 0 0 0 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 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 (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| 0.000148 0.000043 0.100743 0.025794 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.528042e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1843.0751456593 266 620 266 83 83 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 45 45 45 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 0 286.1748999999998 AuxInfo=1/0/N:21,22,20,17,18,19,7,9,13,12,8,11,14,15,16,10,6,5,1,2,3,4/E:(1,2)(4,5)(9,10)(13,14)(20,21)/CRV:9.3,10.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:45OOOOO1NCCCC3C3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s6;s1s7;s5s6;s10;s11;s11;s2s13;s3s12;s4s14s15;s2;s3;s4;s19;s17;s18;s7;s7;s8;s8;s9;s9;s12;s13;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.412791 0.000000 7.324634 4.781626 0.000000 8.821161 2.688994 2.791934 0.000000 4.127309 5.195397 6.093607 6.425954 0.000000 2.341421 6.157638 5.405908 6.606638 2.304952 0.000000 2.370508 6.626947 5.093772 6.651805 3.703727 1.484985 0.000000 1.463671 7.389558 6.864498 8.055995 2.723960 1.494592 2.436943 0.000000 1.477943 7.875860 6.595789 8.103796 4.434580 2.343924 1.545951 2.340251 0.000000 3.640398 4.964844 5.052054 5.738506 1.278193 1.391593 2.601331 2.472621 3.626057 0.000000 4.823550 3.757314 3.762217 4.240937 2.426509 2.499091 3.108826 3.861733 4.455108 1.502710 0.000000 5.178260 4.231622 2.488861 3.763549 3.665342 3.030020 3.109701 4.500350 4.639779 2.566551 1.415689 0.000000 5.982538 2.483358 4.230940 3.720400 2.863109 3.704871 4.368157 4.917692 5.596499 2.481654 1.413625 2.452246 0.000000 7.198822 1.396933 3.706401 2.422891 4.253964 4.913196 5.332831 6.229054 6.659951 3.795330 2.451090 2.836976 1.413173 0.000000 6.549722 3.698137 1.406683 2.480627 4.825865 4.427220 4.368556 5.905732 5.887807 3.848642 2.447665 1.414686 2.827236 2.455723 0.000000 7.457642 2.389486 2.394020 1.396853 5.084249 5.220569 5.345802 6.662613 6.797523 4.346928 2.846794 2.469874 2.465192 1.428654 1.425829 0.000000 8.604624 1.479190 6.117626 4.162724 5.043096 6.441490 7.126842 7.465712 8.210877 5.154819 4.289268 5.134404 2.875963 2.457362 4.911217 3.743162 0.000000 6.916565 6.115804 1.476384 4.261028 6.410492 5.310704 4.822775 6.658182 6.252870 5.289413 4.300214 2.888062 5.135583 4.919171 2.469042 3.745992 7.367916 0.000000 9.373312 3.792379 2.989368 1.491589 7.482367 7.317966 7.072166 8.801750 8.462650 6.646569 5.159310 4.485036 4.794080 3.573089 3.148475 2.470009 5.243689 4.371497 0.000000 10.878327 4.548260 4.220611 2.413233 8.788508 8.784192 8.587510 10.263030 9.987026 8.038526 6.538273 5.903513 6.029386 4.689808 4.526144 3.725023 5.924077 5.534414 1.525844 0.000000 10.112601 2.408707 7.166416 4.804668 6.525848 7.964086 8.610769 8.977441 9.685383 6.680303 5.780899 6.520761 4.373047 3.719637 6.101239 4.785547 1.525781 8.514200 5.747658 6.070862 0.000000 8.276717 7.163060 2.410735 4.914459 7.923715 6.803890 6.219057 8.117276 7.574696 6.814888 5.791725 4.385983 6.520613 6.107719 3.733214 4.788745 8.513048 1.526492 4.719015 5.579835 9.521436 0.000000 3.330288 5.974374 4.595926 5.951994 3.972745 2.146479 1.102199 3.303161 2.223944 2.795822 2.847636 2.784932 3.934142 4.730135 3.839363 4.701211 6.558741 4.554014 6.244667 7.769785 7.987864 5.930163 0.000000 2.817984 7.074516 4.748959 6.713437 4.357004 2.152791 1.106730 3.040604 2.191157 3.214917 3.524181 3.108584 4.889949 5.712813 4.290902 5.478098 7.727971 4.181272 7.081865 8.571371 9.202061 5.493369 1.800324 0.000000 2.146618 7.319050 7.477767 8.335861 2.548046 2.137450 3.143415 1.108311 2.878504 2.680958 4.126246 5.030445 4.922111 6.298552 6.386062 6.943350 7.189550 7.446871 9.121005 10.562151 8.660545 8.940125 3.782278 3.951771 0.000000 2.083698 7.848664 7.198268 8.468903 2.935464 2.169319 3.218532 1.101590 3.238572 2.914494 4.308056 4.887524 5.375575 6.682187 6.292368 7.090223 7.908691 6.895415 9.317264 10.738445 9.415889 8.321153 4.165361 3.538583 1.809417 0.000000 2.087990 8.725182 6.957897 8.706142 5.489693 3.303826 2.234625 3.272586 1.100247 4.620785 5.322457 5.279454 6.514120 7.479862 6.443040 7.460316 9.159329 6.437433 8.926698 10.447598 10.619797 7.623686 2.816934 2.449145 3.886257 4.017490 0.000000 2.137020 7.760737 7.048279 8.244251 4.526973 2.803317 2.203868 2.755397 1.109614 3.844553 4.656248 5.045721 5.589413 6.662573 6.225688 6.951770 7.973435 6.898044 8.569270 10.085679 9.399676 8.240308 2.460386 3.093607 2.870384 3.798384 1.812769 0.000000 4.649334 5.322223 2.755717 4.652815 3.977676 2.784903 2.629203 4.174659 4.159212 2.799893 2.177468 1.091993 3.439600 3.927778 2.178820 3.457970 6.199749 2.554275 5.232180 6.648377 7.603118 4.070603 2.582455 2.289853 4.910876 4.482046 4.657123 4.776358 0.000000 6.075777 2.788320 5.322201 4.615708 2.524263 3.930823 4.810975 4.892003 5.836137 2.620811 2.150851 3.424775 1.092610 2.198012 3.918554 3.468428 2.579745 6.192856 5.713998 6.870245 4.094968 7.597762 4.467914 5.480447 4.665057 5.340048 6.841385 5.698134 4.317460 0.000000 8.372201 2.122001 6.298754 4.600685 4.521538 6.199324 7.080213 7.120810 8.164637 4.836001 4.144651 5.100702 2.805036 2.720176 5.048733 4.037030 1.108775 7.441399 5.858651 6.568528 2.190084 8.642695 6.670938 7.651865 6.843350 7.428612 9.156874 8.007192 6.109125 2.332549 0.000000 8.091579 2.124699 6.412343 4.712251 4.746992 6.069995 6.712832 7.013427 7.649552 4.867734 4.176507 5.165138 2.825758 2.761520 5.134338 4.108410 1.109508 7.594858 5.629504 6.460589 2.189568 8.820105 6.109634 7.438077 6.629262 7.568699 8.611095 7.286544 6.193872 2.328466 1.800901 0.000000 6.199917 6.433810 2.123840 4.815894 6.255636 4.820992 4.072548 6.130458 5.407206 5.040575 4.213668 2.842880 5.202350 5.170509 2.780615 4.129641 7.616900 1.110188 4.800108 6.095114 8.838393 2.187720 3.782500 3.392687 6.940346 6.476744 5.489281 6.055310 2.300337 6.220250 7.739795 7.684373 0.000000 6.616590 6.281043 2.119260 4.680943 5.987927 5.001077 4.746142 6.255900 6.184114 4.961010 4.137791 2.818011 5.074294 5.035785 2.726650 4.026833 7.426292 1.109031 5.089023 6.216975 8.633573 2.188393 4.704871 4.039666 7.096093 6.327785 6.430802 6.925174 2.326018 6.069750 7.333485 7.700484 1.803477 0.000000 9.068617 4.595832 2.310662 2.128028 7.593041 7.127144 6.726897 8.621172 8.128969 6.631002 5.185694 4.248256 5.120644 4.080522 2.912919 2.765809 6.060103 3.523764 1.104562 2.193664 6.714514 3.707532 5.945293 6.585549 9.061694 9.112628 8.482852 8.344086 4.798501 6.133727 6.582303 6.392554 3.951384 4.364594 0.000000 9.161569 3.681410 3.551057 2.120022 7.388978 7.186143 6.870528 8.642244 8.154540 6.550705 5.119918 4.611405 4.682678 3.540310 3.455773 2.722790 5.026584 4.886334 1.108705 2.190741 5.526829 5.374426 5.937352 7.016340 8.872114 9.270127 8.625335 8.130092 5.400733 5.521192 5.787477 5.220447 5.088841 5.658355 1.806442 0.000000 11.449441 5.480189 4.797868 3.391171 9.635935 9.457778 9.113059 10.943869 10.458998 8.814895 7.329218 6.620078 6.894000 5.597001 5.258930 4.600345 6.831722 5.988335 2.171159 1.105734 6.932688 5.847366 8.242834 9.070473 11.261671 11.472774 10.834817 10.536110 7.289525 7.747021 7.547347 7.275860 6.458161 6.793522 2.548779 2.545100 0.000000 11.269680 4.166515 4.986062 2.652416 8.867925 9.113101 9.040000 10.559599 10.413622 8.244322 6.761749 6.341952 6.032855 4.634908 5.030481 3.969475 5.405272 6.382048 2.175191 1.103298 5.311859 6.568058 8.204371 9.135994 10.754196 11.047345 10.957484 10.426931 7.198733 6.742354 6.116368 5.992771 6.927177 6.987339 3.106624 2.531954 1.795556 0.000000 11.198360 4.989717 4.204494 2.662090 9.041858 9.070897 8.935251 10.546520 10.396503 8.311971 6.815367 6.089152 6.379958 5.059895 4.681066 4.002545 6.373422 5.422257 2.172538 1.103539 6.531917 5.305770 8.212488 8.815394 10.913730 10.921170 10.849002 10.595595 6.766336 7.252346 6.871430 7.031989 6.149711 6.001156 2.532452 3.104337 1.793124 1.789143 0.000000 10.469288 2.661208 7.247270 4.771082 7.146895 8.362086 8.844154 9.436905 9.897973 7.161501 6.174316 6.804987 4.802220 4.002570 6.269645 4.911191 2.176310 8.646530 5.451184 5.685973 1.103418 9.579106 8.109095 9.445653 9.128636 9.971551 10.779497 9.552879 7.894644 4.641980 3.106655 2.535178 8.921022 8.902615 6.476723 5.084104 6.425939 4.857015 6.290688 0.000000 10.684624 2.656479 7.145198 4.659093 6.998839 8.454091 9.122377 9.514962 10.296843 7.138447 6.150981 6.754334 4.788167 3.971972 6.197806 4.849526 2.174129 8.510588 5.683482 5.805215 1.103050 9.414718 8.535178 9.611778 9.282935 9.864935 11.215574 10.108007 7.826614 4.642432 2.534386 3.104878 8.966129 8.587026 6.660356 5.658682 6.727585 5.005536 6.109660 1.788366 0.000000 10.479809 3.382628 8.156613 5.883427 6.789650 8.421670 9.172203 9.297060 10.141270 7.122699 6.411969 7.302340 5.003356 4.588915 7.024612 5.767153 2.168987 9.463573 6.838853 7.166775 1.105272 10.528893 8.602553 9.837755 8.864120 9.716811 11.120921 9.789119 8.364815 4.503790 2.535776 2.535653 9.751184 9.528282 7.795566 6.576296 8.011915 6.381896 7.625253 1.793148 1.793736 0.000000 9.023419 7.122190 2.657231 4.754891 8.259220 7.400251 6.990545 8.726093 8.410379 7.245794 6.145866 4.799073 6.728744 6.181949 3.979664 4.837676 8.491405 2.174444 4.671924 5.301127 9.399897 1.103016 6.714826 6.301930 9.522303 8.853230 8.541000 9.070174 4.623080 7.797531 8.576271 8.930942 3.103678 2.533566 3.751827 5.505603 5.641646 6.271725 4.823112 9.499499 9.166773 10.422247 0.000000 8.723995 7.267190 2.670757 4.899350 8.457902 7.282486 6.556287 8.637939 7.861010 7.303905 6.202601 4.819091 6.832940 6.301191 4.025195 4.933620 8.667659 2.178574 4.371828 5.172694 9.598164 1.103537 6.111625 5.910493 9.409363 8.959399 7.860478 8.430933 4.613053 7.921967 8.933025 8.927059 2.532073 3.106880 3.280391 4.936461 5.249951 6.218817 5.018745 9.528434 9.531557 10.635769 1.789690 0.000000 8.308382 8.151837 3.383310 5.990921 8.395515 7.085677 6.424590 8.285617 7.671517 7.273966 6.422607 5.015771 7.301033 7.029966 4.601528 5.769292 9.460362 2.169648 5.811414 6.667660 10.527027 1.105175 6.279033 5.559028 9.193807 8.420391 7.593173 8.436634 4.482579 8.353935 9.534153 9.731534 2.535228 2.530973 4.785393 6.425596 6.888868 7.667027 6.370037 10.616042 10.434266 11.512604 1.792476 1.791791 0.000000 C16H23NO5 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 0 286.1748999999998 AuxInfo=1/0/N:21,22,20,17,18,19,7,9,13,12,8,11,14,15,16,10,6,5,1,2,3,4/E:(1,2)(4,5)(9,10)(13,14)(20,21)/CRV:9.3,10.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:45OOOOO1NCCCC3C3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s6;s1s7;s5s6;s10;s11;s11;s2s13;s3s12;s4s14s15;s2;s3;s4;s19;s17;s18;s7;s7;s8;s8;s9;s9;s12;s13;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3179862 0.1674934 0.1169374 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= 15931 NPrTT= 80731 LenC2= 13524 LenP2D= 41369. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 2.98D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 256 256 256 256 256 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1052.60680403610 -1052.51406307640 0.092740959698 -1052.82050220605 -0.306439129648 -1052.88791873885 -0.067416532809 -1052.98649603550 -0.098577296645 -1052.99510871845 -0.008612682950 -1052.99603015804 -0.000921439591 -1052.99619506394 -0.000164905902 -1052.99621609372 -0.000021029774 -1052.99634434983 -0.000128256116 -1052.99634438056 -0.000000030727 -1052.99634476763 -0.000000387071 -1052.99634487592 -0.000000108293 -1052.99634491137 -0.000000035448 -1052.99634491542 -0.000000004051 -1052.99634491571 -0.000000000289 -1052.99634491576 -0.000000000049 -1052.99634491576 0.000000000006 -1052.99634492 18 1.048015683662e+03 -6.145893987932e+03 2.201806813694e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=640284808. IVT= 234544 IEndB= 234544 NGot= 939524096 MDV= 308756237 LenX= 308756237 LenY= 308685040 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 939523376 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=640063480. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.52D-14 1.00D-09 XBig12= 4.65D+02 1.35D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.52D-14 1.00D-09 XBig12= 2.09D+02 3.20D+00. 135 vectors produced by pass 2 Test12= 1.52D-14 1.00D-09 XBig12= 9.09D-01 6.66D-02. 135 vectors produced by pass 3 Test12= 1.52D-14 1.00D-09 XBig12= 4.35D-04 1.79D-03. 78 vectors produced by pass 4 Test12= 1.52D-14 1.00D-09 XBig12= 4.31D-08 2.19D-05. 5 vectors produced by pass 5 Test12= 1.52D-14 1.00D-09 XBig12= 4.17D-12 1.91D-07. 2 vectors produced by pass 6 Test12= 1.52D-14 1.00D-09 XBig12= 1.73D-15 3.01D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 625 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 213.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 267.881 -1.488 237.709 8.188 7.398 134.037 433.779 3.395 418.640 21.333 25.698 222.764 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4380.800S Sun May 7 16:03:57 2017 -18.79629 -18.78525 -18.77924 -18.76979 -18.72780 -14.03689 -9.99936 -9.97857 -9.96931 -9.96485 -9.96465 -9.96199 -9.95870 -9.95405 -9.95127 -9.93870 -9.92158 -9.91064 -9.90211 -9.90082 -9.88875 -9.88133 -0.97567 -0.97239 -0.96509 -0.94008 -0.93715 -0.84110 -0.78014 -0.71560 -0.71064 -0.70906 -0.68816 -0.66378 -0.66259 -0.62353 -0.59412 -0.58342 -0.56838 -0.56379 -0.54031 -0.52749 -0.51822 -0.49202 -0.47036 -0.46078 -0.45291 -0.44495 -0.43780 -0.43455 -0.42536 -0.42045 -0.41563 -0.40611 -0.39409 -0.38092 -0.37911 -0.37390 -0.36614 -0.36257 -0.35819 -0.35005 -0.34645 -0.34313 -0.33997 -0.33874 -0.33407 -0.33190 -0.32600 -0.31649 -0.31206 -0.29640 -0.29280 -0.28919 -0.28345 -0.27251 -0.25779 -0.22474 -0.22330 -0.20910 -0.20317 -0.19306 -0.18252 -0.06473 -0.02283 0.01007 0.02779 0.04036 0.05946 0.06261 0.07067 0.07543 0.07788 0.08751 0.09251 0.10156 0.10266 0.10883 0.11154 0.11660 0.12431 0.12841 0.13834 0.14440 0.14651 0.15259 0.15469 0.16152 0.16291 0.16673 0.16733 0.17149 0.17425 0.17619 0.18039 0.18219 0.18864 0.19182 0.19370 0.19598 0.19914 0.20367 0.20543 0.21242 0.22315 0.23533 0.24078 0.24707 0.25388 0.25837 0.26045 0.26859 0.27167 0.27274 0.27536 0.27974 0.28352 0.28802 0.29101 0.29493 0.30320 0.30362 0.31284 0.31518 0.32372 0.32517 0.32843 0.33671 0.34448 0.35110 0.35592 0.36397 0.36775 0.37329 0.38182 0.38523 0.39597 0.40265 0.41147 0.41794 0.42922 0.43820 0.44155 0.45300 0.45643 0.46000 0.48009 0.48763 0.49593 0.51261 0.51875 0.53481 0.55030 0.57807 0.58697 0.60321 0.61142 0.62695 0.63736 0.67514 0.68005 0.70732 0.70962 0.74096 0.77381 0.78060 0.80120 0.80934 0.81744 0.81903 0.83709 0.84866 0.86297 0.86637 0.87279 0.88520 0.89724 0.90176 0.91132 0.91923 0.92926 0.93447 0.93877 0.95291 0.96277 0.98351 0.99618 1.01964 1.03233 1.04226 1.05217 1.06289 1.06547 1.07440 1.08038 1.08210 1.08662 1.09234 1.09402 1.10276 1.10645 1.11805 1.12862 1.13487 1.15410 1.16463 1.18118 1.19750 1.20009 1.22183 1.25580 1.27162 1.27879 1.28423 1.29347 1.31692 1.37449 1.43708 1.49307 1.66999 1.70300 1.77552 1.78197 1.84031 22.28323 22.46460 22.49467 22.50635 22.51414 22.52095 22.53032 22.58596 22.60035 22.61463 22.62216 22.63244 22.63549 22.70466 22.72559 22.80829 31.50958 41.50505 41.55365 41.56937 41.57660 41.58608 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 O O O O O 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 H -0.254373 -0.240407 -0.274820 -0.257325 -0.291237 -0.212956 -0.355113 -0.243974 -0.329760 0.127910 0.345646 -0.468456 -0.563882 0.251139 0.249663 0.033602 -0.239399 -0.237406 -0.231839 -0.676517 -0.686654 -0.687071 0.257175 0.221936 0.243344 0.248789 0.236099 0.210260 0.254448 0.290104 0.217391 0.206366 0.199250 0.215649 0.234906 0.197021 0.201203 0.233914 0.230386 0.228633 0.235701 0.206213 0.238186 0.226461 0.209795 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 O O O O O N C C C C C C C C C C C C C C C C -0.254373 -0.240407 -0.274820 -0.257325 -0.291237 -0.212956 0.123997 0.248159 0.116599 0.127910 0.345646 -0.214008 -0.273778 0.251139 0.249663 0.033602 0.184359 0.177493 0.200088 -0.011014 -0.016107 -0.012629 0.00000 2.09128674e-01 1.36042552e+00 1.34318299e+00 2.67880880e+02 -1.48754989e+00 2.37708901e+02 8.18848221e+00 7.39782227e+00 1.34037089e+02 -8.2252 -0.0008 -0.0005 -0.0003 2.3674 7.7561 20.2714 31.4323 43.5476 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.0408 31.4117 43.5125 52.4971 57.9725 69.0003 78.0984 90.2899 93.3853 99.9857 108.4789 112.4500 136.7764 165.4101 193.2616 220.5339 230.6780 240.6969 243.8807 246.5308 247.8714 258.5966 276.9635 285.2772 297.2619 310.5905 327.1199 369.5847 412.9146 429.5946 530.7545 548.3731 571.8957 586.6978 591.3292 630.4836 663.8668 706.6387 723.9710 730.1695 778.9436 810.6615 815.6367 818.6280 824.0882 825.0527 843.4715 861.2956 874.4402 879.8413 893.7589 904.4244 955.6829 990.1135 1006.7914 1022.8972 1032.1139 1036.0828 1070.8604 1076.9511 1094.1100 1113.3349 1115.1803 1117.2891 1119.0473 1131.0670 1134.0307 1134.7592 1135.0102 1164.9685 1182.8988 1203.7371 1213.0578 1230.0303 1253.3013 1260.2095 1263.1717 1286.6923 1301.7679 1322.2854 1349.4955 1354.1125 1354.9142 1366.6966 1386.3513 1390.6533 1394.3216 1399.8195 1401.7344 1414.3089 1457.5447 1460.3163 1461.4002 1471.8182 1474.4837 1475.0319 1477.1203 1481.7524 1484.5363 1488.9110 1490.2375 1491.8442 1495.2073 1534.3474 1587.2813 1589.3656 2951.8018 2958.4506 2971.9868 2977.5042 2982.7229 2985.4080 2993.9071 2996.7910 2997.1326 3012.3290 3018.6943 3054.8345 3080.6927 3083.0881 3090.4183 3094.0076 3094.1907 3105.9213 3106.4256 3106.8738 3107.9401 3173.7110 3176.4254 4.5222 3.5119 3.6288 2.9582 3.7150 2.7602 2.8962 3.3521 3.4930 3.3305 1.8099 1.9482 4.5035 4.6107 4.3121 3.7694 2.2907 1.5905 1.5731 2.0689 1.3448 3.0450 3.0815 2.5628 5.0037 4.7762 4.9334 4.3319 5.6555 5.4344 5.7841 6.2012 5.7327 4.6826 5.4853 2.9899 5.0054 5.4837 4.4934 3.6931 4.1540 3.2951 1.1039 1.2548 3.0886 1.2183 1.3497 3.5566 2.9466 2.1660 2.9391 2.1865 2.3297 4.8895 2.4738 2.6445 4.1879 2.8475 1.5987 7.2444 1.7032 2.2296 2.1070 2.3076 2.5155 1.4171 1.4313 1.4317 1.4394 2.1967 1.3967 1.9380 1.5684 1.6096 1.1660 1.1488 1.1402 3.9660 1.2474 1.2931 1.3854 1.4903 1.4931 1.5680 2.5110 2.0459 1.3603 1.3834 1.6814 3.7837 1.0406 1.0400 1.0401 1.2361 1.1240 1.1451 1.0699 1.0756 1.5918 1.1039 1.1213 1.1240 1.2516 8.9286 8.1650 5.9734 1.0559 1.0557 1.0690 1.0606 1.0643 1.0638 1.0367 1.0362 1.0363 1.1067 1.1072 1.1020 1.0987 1.1021 1.0984 1.0989 1.0990 1.1017 1.1013 1.1013 1.0999 1.0899 1.0910 0.0011 0.0020 0.0040 0.0048 0.0074 0.0077 0.0104 0.0161 0.0179 0.0196 0.0125 0.0145 0.0496 0.0743 0.0949 0.1080 0.0718 0.0543 0.0551 0.0741 0.0487 0.1200 0.1393 0.1229 0.2605 0.2715 0.3110 0.3486 0.5681 0.5909 0.9600 1.0987 1.1047 0.9496 1.1301 0.7003 1.2997 1.6133 1.3876 1.1601 1.4850 1.2758 0.4327 0.4954 1.2358 0.4886 0.5658 1.5545 1.3275 0.9879 1.3833 1.0538 1.2536 2.8241 1.4774 1.6303 2.6285 1.8009 1.0801 4.9505 1.2013 1.6283 1.5439 1.6973 1.8560 1.0682 1.0845 1.0862 1.0925 1.7565 1.1514 1.6545 1.3597 1.4348 1.0791 1.0749 1.0719 3.8686 1.2455 1.3321 1.4866 1.6101 1.6150 1.7256 2.8434 2.3312 1.5582 1.5971 1.9465 4.4592 1.3025 1.3067 1.3087 1.5776 1.4398 1.4679 1.3753 1.3914 2.0669 1.4418 1.4672 1.4738 1.6486 12.3846 12.1204 8.8903 5.4207 5.4442 5.5632 5.5401 5.5789 5.5861 5.4751 5.4828 5.4845 5.9168 5.9447 6.0593 6.1437 6.1724 6.1808 6.1981 6.1993 6.2619 6.2616 6.2632 6.2595 6.4683 6.4856 0.9875 1.6820 0.5281 0.0709 0.9095 7.1718 1.2946 10.9169 0.7339 3.4655 0.3637 2.9716 0.1214 1.1463 0.4916 3.3859 10.3834 1.0397 0.7135 5.0341 1.2703 3.4032 3.7098 1.5997 7.1843 1.7884 5.8322 0.2742 7.3283 2.0354 4.5180 2.2180 9.5682 0.9460 6.8030 4.8539 12.4378 35.6414 10.4716 30.2811 8.0818 2.6516 4.2109 2.7560 1.8066 15.5076 4.8806 15.9698 44.5063 12.3258 6.9548 52.5288 1.2843 12.6696 4.2300 82.1257 18.5227 7.6897 13.8078 497.6784 4.6292 9.8087 15.0190 53.4783 21.6772 28.4516 19.6846 3.8374 4.5667 163.7068 4.2773 30.9264 21.1663 83.7699 10.8558 0.2008 0.0627 97.4372 1.5035 15.2974 51.1501 71.6767 97.5980 106.8366 380.8210 4.8693 12.3137 1.5825 49.2325 174.8966 9.2648 11.6774 12.9009 16.0727 6.6568 1.8016 30.3195 3.0511 59.8692 5.4001 1.1444 6.2050 5.9127 293.9153 71.7460 9.8358 43.3890 36.1495 52.4327 46.7479 43.2051 42.2971 30.8779 31.8462 18.4164 32.6222 30.4957 13.0790 14.5867 23.5748 33.9357 27.0900 30.5836 29.6447 33.5700 35.1242 32.1281 9.1615 0.7671 8 8 8 8 8 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 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