Gaussian 09 GINC-KIMIK2063 CBGUSER 000222262 EM64L-G09RevD.01 30-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 325.6677999999998 0 1 AuxInfo=1/0/N:17,18,24,22,23,8,20,21,9,10,15,14,16,11,12,13,19,1,3,5,6,7,4,2/E:(1,2)(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,11.3,13.3,14.3,15.3,16.3,17.3,20.2,21.2,22.2/rA:44ClONNN2N2N2CCCC3C3C3CC3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;;;s3s8;s2s8;;s3s6s11;s4s7s11;s2;s5s11;s4;s14;s14;s1s6s7;s16;s16;s20;s21;s22s23;s8;s8;s9;s9;s10;s10;s3;s14;s15;s17;s17;s17;s18;s18;s18;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12111.inp" -scrdir="/scratch/" chk=000222262.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000222262 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 35 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 2 3 3 3 4 4 4 5 6 6 7 7 8 8 8 8 9 9 10 10 11 11 11 14 14 14 15 16 16 17 17 17 18 18 18 20 20 21 21 22 22 23 23 24 19 10 14 9 12 31 5 13 16 15 12 19 13 19 9 10 25 26 27 28 29 30 12 13 15 17 18 32 33 20 21 34 35 36 37 38 39 22 40 23 41 24 42 24 43 44 1.721 1.4335 1.4574 1.4846 1.3747 1.0162 1.3847 1.403 1.4443 1.3457 1.3814 1.3716 1.3771 1.3574 1.5328 1.5334 1.1077 1.1098 1.1135 1.1189 1.103 1.1072 1.4265 1.4427 1.4364 1.526 1.525 1.1117 1.079 1.4043 1.4083 1.095 1.095 1.0978 1.0938 1.0972 1.0981 1.3973 1.095 1.3949 1.0922 1.3976 1.0903 1.3994 1.0899 1.0884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 9 9 12 5 5 13 4 12 13 9 9 9 10 10 25 3 3 3 8 8 27 2 2 2 8 8 29 12 12 13 3 3 6 4 4 7 2 2 2 17 17 18 5 5 11 4 4 20 14 14 14 34 34 35 14 14 14 37 37 38 1 1 6 16 16 22 16 16 23 20 20 24 21 21 24 22 22 23 2 3 3 3 4 4 4 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 14 12 31 31 13 16 16 15 19 19 10 25 26 25 26 26 8 27 28 27 28 28 8 29 30 29 30 30 13 15 15 6 11 11 7 11 11 17 18 32 18 32 32 11 33 33 20 21 21 34 35 36 35 36 36 37 38 39 38 39 39 6 7 7 22 40 40 23 41 41 24 42 42 24 43 43 23 44 44 116.35 122.4962 116.7233 118.6671 109.8037 120.5221 129.6731 108.5006 117.7573 113.3344 110.9691 111.4472 109.8978 108.9847 109.8976 105.4974 111.3537 107.5166 109.4507 111.1408 110.181 107.0645 110.1309 110.7972 101.6182 112.1318 112.0994 109.5966 117.25 137.5285 105.2207 119.2879 121.3827 119.2829 129.783 106.39 123.8268 109.7259 102.3568 108.6548 112.9891 111.1659 111.5189 110.0847 122.4825 127.4326 120.0253 119.1513 120.8234 111.5677 111.9277 110.8101 107.5417 107.545 107.2237 111.6405 110.8593 111.0555 108.4558 108.131 106.5067 115.2477 116.2141 128.5374 118.9976 121.4862 119.5156 119.1311 120.615 120.2536 120.6862 119.2718 120.0419 120.525 119.5103 119.9648 119.8364 120.1161 120.0475 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 10 10 10 12 12 12 31 31 31 9 9 31 31 13 16 5 5 16 16 5 5 13 13 4 4 19 19 12 12 19 19 13 13 10 10 10 25 25 25 26 26 26 9 9 9 25 25 25 26 26 26 13 13 15 15 12 12 15 15 12 12 13 13 2 2 2 18 18 18 32 32 32 2 2 2 17 17 17 32 32 32 4 4 21 21 4 4 20 20 16 16 40 40 16 16 41 41 20 20 42 42 21 21 43 43 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 10 10 10 14 14 14 9 9 9 9 9 9 12 12 12 12 5 5 13 13 13 13 16 16 16 16 15 15 12 12 19 19 13 13 19 19 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 8 29 30 17 18 32 8 27 28 8 27 28 6 11 6 11 15 15 7 11 7 11 20 21 20 21 11 33 3 11 1 7 4 11 1 6 3 27 28 3 27 28 3 27 28 2 29 30 2 29 30 2 29 30 3 6 3 6 4 7 4 7 5 33 5 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 22 40 22 40 23 41 23 41 24 42 24 42 24 43 24 43 23 44 23 44 22 44 22 44 77.9794 -46.6621 -163.0448 74.3135 -165.4683 -47.4153 -88.2769 149.7534 33.7897 74.9551 -47.0146 -162.9783 -7.4987 175.0017 -170.4202 12.0802 -0.0016 179.6514 179.9578 0.1244 0.3461 -179.4874 170.2317 -9.6857 -10.1924 169.8902 -0.1249 179.7166 -176.2768 1.2759 179.4038 -0.9266 -179.6272 0.1805 179.8438 0.1769 -178.9252 -59.0794 59.4317 -57.2661 62.5798 -178.9092 59.3167 179.1625 -62.3264 168.8821 -67.247 56.5273 45.7925 169.6634 -66.5622 -69.3597 54.5112 178.2856 176.5347 -0.965 -3.1009 179.3994 -179.9352 0.2188 -0.1902 179.9638 179.8617 0.0301 0.1975 -179.6342 167.2878 -72.1489 47.4859 53.7676 174.3309 -66.0343 -72.499 48.0643 167.6991 179.5476 58.5069 -59.6901 -62.53 176.4294 58.2324 63.548 -57.4927 -175.6897 179.9069 0.1932 -0.1771 -179.8907 179.9644 0.1653 0.0477 -179.7514 0.1736 -179.852 179.8929 -0.1327 0.0878 -179.9591 179.8876 -0.1592 -0.0413 179.9571 179.9845 -0.0171 -0.0916 179.91 179.9554 -0.043 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 243 264 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 44 44 44 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= 17766 NPrTT= 89816 LenC2= 13721 LenP2D= 41754. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 8.00D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 243 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00125 0.00219 0.00252 0.00333 0.00455 0.00481 0.00766 0.00898 0.01174 0.01419 0.01611 0.01663 0.01743 0.01817 0.01877 0.01912 0.02014 0.02056 0.02073 0.02091 0.02107 0.02114 0.02120 0.02122 0.02130 0.02360 0.03129 0.03616 0.03967 0.04297 0.04577 0.04781 0.04895 0.05257 0.05414 0.05527 0.05614 0.05691 0.05785 0.05982 0.06403 0.07862 0.08015 0.09419 0.11648 0.11879 0.12595 0.13582 0.13885 0.15514 0.15578 0.15813 0.15968 0.15982 0.15999 0.16000 0.16001 0.16002 0.16055 0.16111 0.16322 0.17305 0.18872 0.20015 0.20512 0.21103 0.21707 0.22007 0.22020 0.22725 0.23467 0.24248 0.24402 0.24882 0.24990 0.25029 0.25683 0.25848 0.26609 0.27984 0.29206 0.29441 0.29981 0.30758 0.31631 0.31820 0.32305 0.32498 0.32592 0.32858 0.32992 0.33520 0.33871 0.33930 0.34033 0.34230 0.34255 0.34308 0.34435 0.34586 0.34640 0.34792 0.34859 0.35064 0.36193 0.36818 0.37761 0.39038 0.40021 0.40783 0.41707 0.42460 0.43578 0.44638 0.45009 0.45314 0.45608 0.45749 0.45978 0.47292 0.47789 0.48234 0.50194 0.51613 0.53059 0.56659 RFO step: Lambda=-1.25912930D-08. 1 2 0.00110704 0.00000040 0.00000016 0.00000005 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 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 3.44216 2.77078 2.81190 2.78867 2.58683 1.92761 2.66649 2.62952 2.71660 2.56008 2.59790 2.55486 2.59340 2.54036 2.92348 2.91702 2.09127 2.08912 2.09125 2.08515 2.10100 2.09023 2.71371 2.70624 2.70528 2.91191 2.89797 2.10186 2.05810 2.67869 2.67763 2.08992 2.08840 2.08724 2.08830 2.08510 2.08748 2.66716 2.06386 2.66367 2.06362 2.67065 2.07018 2.67334 2.07022 2.06976 2.00728 2.15149 2.06967 2.05817 1.93035 2.07569 2.27714 1.85073 2.05152 1.95576 1.94230 1.92812 1.89384 1.89901 1.92001 1.87959 1.97315 1.88310 1.87378 1.92747 1.91357 1.89025 1.95826 1.94323 1.82916 1.91986 1.92593 1.88424 2.02986 2.41721 1.83611 2.06030 2.14444 2.07841 2.23874 1.86363 2.18081 1.93181 1.83694 1.90409 1.96609 1.91087 1.91221 1.94396 2.06743 2.27179 2.10382 2.07203 2.10733 1.92824 1.95000 1.91991 1.87819 1.89581 1.89019 1.93256 1.93008 1.91815 1.89940 1.89455 1.88814 2.00217 2.01101 2.26999 2.07711 2.09364 2.11244 2.08281 2.08181 2.11857 2.11009 2.07703 2.09606 2.10550 2.08157 2.09611 2.08353 2.10005 2.09961 1.43510 -0.72528 -2.75796 1.37510 -2.77920 -0.72858 -1.52740 2.61911 0.58526 1.51794 -0.61873 -2.65258 -0.03174 3.11948 -3.07767 0.07354 -0.00010 -3.13881 -3.13667 0.00073 0.00161 3.13901 -3.13477 0.00696 0.01036 -3.13109 -0.00059 3.14009 -3.12812 0.00423 3.13887 -0.00803 3.13654 -0.00016 -3.14115 0.00577 3.12325 -1.04823 1.03328 -1.04845 1.06325 -3.13841 1.00833 3.12004 -1.08163 3.11047 -0.99934 1.07775 0.98200 -3.12780 -1.05071 -1.07318 1.10020 -3.10590 3.13215 0.00027 -0.00566 -3.13754 -3.14002 -0.00245 -0.00103 3.13655 3.13910 -0.00143 0.00102 -3.13951 -3.13525 -1.04487 1.05503 1.09670 -3.09610 -0.99620 -1.03562 1.05477 -3.12853 -3.12299 1.05338 -1.03004 -1.01648 -3.12330 1.07647 1.11509 -0.99173 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0.00000 0.00000 -0.00003 -0.00003 -0.00005 -0.00004 -0.00004 0.00001 0.00000 0.00002 0.00002 0.00002 -0.00003 -0.00004 -0.00003 0.00000 0.00000 0.00003 0.00000 -0.00002 0.00001 0.00001 0.00002 -0.00002 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00001 -0.00007 -0.00002 0.00008 0.00005 0.00002 -0.00007 0.00007 -0.00003 -0.00003 -0.00003 0.00001 0.00000 0.00010 0.00006 -0.00013 0.00002 -0.00004 -0.00002 -0.00001 0.00002 -0.00001 -0.00007 0.00004 0.00003 0.00000 0.00001 -0.00001 0.00003 -0.00005 0.00005 -0.00002 0.00000 -0.00001 0.00001 0.00002 -0.00004 -0.00001 0.00002 0.00000 -0.00003 0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00002 -0.00004 -0.00001 0.00002 0.00005 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00001 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2.81184 2.78863 2.58679 1.92763 2.66649 2.62955 2.71662 2.56010 2.59786 2.55482 2.59337 2.54036 2.92348 2.91705 2.09127 2.08911 2.09126 2.08516 2.10102 2.09021 2.71372 2.70622 2.70528 2.91192 2.89797 2.10187 2.05810 2.67869 2.67764 2.08993 2.08840 2.08726 2.08829 2.08510 2.08750 2.66715 2.06386 2.66366 2.06362 2.67065 2.07018 2.67333 2.07023 2.06976 2.00729 2.15149 2.06968 2.05817 1.93034 2.07570 2.27714 1.85072 2.05149 1.95577 1.94222 1.92810 1.89393 1.89906 1.92003 1.87952 1.97322 1.88307 1.87375 1.92744 1.91358 1.89024 1.95837 1.94329 1.82903 1.91988 1.92588 1.88422 2.02985 2.41723 1.83610 2.06023 2.14448 2.07843 2.23874 1.86364 2.18080 1.93184 1.83688 1.90414 1.96607 1.91088 1.91220 1.94397 2.06746 2.27176 2.10381 2.07205 2.10733 1.92821 1.95002 1.91993 1.87819 1.89581 1.89018 1.93253 1.93004 1.91814 1.89942 1.89460 1.88815 2.00216 2.01101 2.27001 2.07711 2.09365 2.11243 2.08280 2.08183 2.11856 2.11010 2.07702 2.09607 2.10550 2.08157 2.09612 2.08353 2.10005 2.09960 1.43509 -0.72544 -2.75806 1.37471 -2.77964 -0.72903 -1.52844 2.61808 0.58426 1.51684 -0.61982 -2.65364 -0.03158 3.11951 -3.07747 0.07363 0.00007 -3.13872 -3.13667 0.00058 0.00169 3.13894 -3.13435 0.00731 0.01070 -3.13083 -0.00070 3.14008 -3.12824 0.00422 3.13887 -0.00805 3.13633 -0.00019 -3.14112 0.00582 3.12392 -1.04757 1.03393 -1.04778 1.06392 -3.13776 1.00897 3.12067 -1.08101 3.11070 -0.99893 1.07812 0.98227 -3.12737 -1.05031 -1.07287 1.10067 -3.10546 3.13229 0.00030 -0.00542 -3.13742 -3.13988 -0.00245 -0.00095 3.13648 3.13904 -0.00162 0.00104 -3.13961 -3.13563 -1.04526 1.05466 1.09639 -3.09643 -0.99651 -1.03591 1.05447 -3.12880 -3.12322 1.05317 -1.03024 -1.01672 -3.12352 1.07626 1.11483 -0.99197 -3.07538 -3.14138 -0.00111 0.00015 3.14041 3.14128 -0.00052 -0.00025 3.14114 -0.00002 3.14117 -3.14027 0.00092 0.00022 -3.14137 -3.14116 0.00043 -0.00001 3.14138 -3.14120 0.00020 -0.00009 -3.14149 3.14150 0.00010 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000005 0.004849 0.001107 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.875810e-08 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 2 2 3 3 3 4 4 4 5 6 6 7 7 8 8 8 8 9 9 10 10 11 11 11 14 14 14 15 16 16 17 17 17 18 18 18 20 20 21 21 22 22 23 23 24 19 10 14 9 12 31 5 13 16 15 12 19 13 19 9 10 25 26 27 28 29 30 12 13 15 17 18 32 33 20 21 34 35 36 37 38 39 22 40 23 41 24 42 24 43 44 1.8215 1.4662 1.488 1.4757 1.3689 1.02 1.411 1.3915 1.4376 1.3547 1.3747 1.352 1.3724 1.3443 1.547 1.5436 1.1067 1.1055 1.1066 1.1034 1.1118 1.1061 1.436 1.4321 1.4316 1.5409 1.5335 1.1123 1.0891 1.4175 1.4169 1.1059 1.1051 1.1045 1.1051 1.1034 1.1046 1.4114 1.0921 1.4096 1.092 1.4132 1.0955 1.4147 1.0955 1.0953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 9 9 12 5 5 13 4 12 13 9 9 9 10 10 25 3 3 3 8 8 27 2 2 2 8 8 29 12 12 13 3 3 6 4 4 7 2 2 2 17 17 18 5 5 11 4 4 20 14 14 14 34 34 35 14 14 14 37 37 38 1 1 6 16 16 22 16 16 23 20 20 24 21 21 24 22 22 23 2 3 3 3 4 4 4 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 14 12 31 31 13 16 16 15 19 19 10 25 26 25 26 26 8 27 28 27 28 28 8 29 30 29 30 30 13 15 15 6 11 11 7 11 11 17 18 32 18 32 32 11 33 33 20 21 21 34 35 36 35 36 36 37 38 39 38 39 39 6 7 7 22 40 40 23 41 41 24 42 42 24 43 43 23 44 44 115.0085 123.2713 118.5836 117.9245 110.6007 118.9284 130.4706 106.0393 117.5435 112.0569 111.2854 110.4731 108.5092 108.8052 110.0083 107.6926 113.053 107.8938 107.3595 110.4359 109.6393 108.3031 112.2002 111.3388 104.8032 109.9999 110.3475 107.959 116.3023 138.4962 105.2013 118.0465 122.8673 119.0839 128.2702 106.7782 124.9511 110.6845 105.2487 109.0962 112.6489 109.4851 109.5617 111.3806 118.4552 130.1642 120.5402 118.7186 120.7412 110.4802 111.7267 110.0025 107.6125 108.6222 108.2996 110.7273 110.5852 109.902 108.8278 108.5496 108.1823 114.7158 115.2225 130.0611 119.0097 119.9565 121.0338 119.336 119.279 121.3851 120.8994 119.005 120.0957 120.6362 119.2654 120.0984 119.3775 120.3239 120.2986 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 14 10 10 10 12 12 12 31 31 31 9 9 31 31 13 16 5 5 16 16 5 5 13 13 4 4 19 19 12 12 19 19 13 13 10 10 10 25 25 25 26 26 26 9 9 9 25 25 25 26 26 26 13 13 15 15 12 12 15 15 12 12 13 13 2 2 2 18 18 18 32 32 32 2 2 2 17 17 17 32 32 32 4 4 21 21 4 4 20 20 16 16 40 40 16 16 41 41 20 20 42 42 21 21 43 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 10 10 10 14 14 14 9 9 9 9 9 9 12 12 12 12 5 5 13 13 13 13 16 16 16 16 15 15 12 12 19 19 13 13 19 19 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 8 29 30 17 18 32 8 27 28 8 27 28 6 11 6 11 15 15 7 11 7 11 20 21 20 21 11 33 3 11 1 7 4 11 1 6 3 27 28 3 27 28 3 27 28 2 29 30 2 29 30 2 29 30 3 6 3 6 4 7 4 7 5 33 5 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 22 40 22 40 23 41 23 41 24 42 24 42 24 43 24 43 23 44 23 44 22 44 22 82.2253 -41.5555 -158.0195 78.7877 -159.2365 -41.7444 -87.5136 150.0642 33.5329 86.9717 -35.4506 -151.9819 -1.8183 178.7328 -176.3376 4.2135 -0.0056 -179.8408 -179.718 0.0416 0.0924 179.852 -179.609 0.3988 0.5938 -179.3985 -0.0337 179.9136 -179.2279 0.2424 179.8441 -0.4598 179.7103 -0.0089 -179.9744 0.3308 178.9488 -60.0593 59.2028 -60.0719 60.92 -179.8179 57.7733 178.7652 -61.9727 178.2166 -57.2579 61.7506 56.2646 -179.2099 -60.2014 -61.4889 63.0366 -177.9548 179.4592 0.0157 -0.3242 -179.7676 -179.9101 -0.1403 -0.0589 179.7109 179.8573 -0.0821 0.0586 -179.8808 -179.6368 -59.8664 60.4485 62.8364 -177.3932 -57.0783 -59.3365 60.4338 -179.2513 -178.934 60.3543 -59.0171 -58.24 -178.9517 61.6769 63.8897 -56.8219 -176.1933 -179.9842 -0.0568 0.0079 179.9352 179.9772 -0.0318 -0.015 179.976 0.0 179.9764 -179.9265 0.0499 0.0144 -179.9868 -179.9764 0.0224 -0.0006 179.9876 -179.9768 0.0115 -0.0066 -179.9949 179.9945 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 325.6677999999998 AuxInfo=1/0/N:17,18,24,22,23,8,20,21,9,10,15,14,16,11,12,13,19,1,3,5,6,7,4,2/E:(1,2)(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,11.3,13.3,14.3,15.3,16.3,17.3,20.2,21.2,22.2/rA:44ClONNN2N2N2CCCC3C3C3CC3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;;;s3s8;s2s8;;s3s6s11;s4s7s11;s2;s5s11;s4;s14;s14;s1s6s7;s16;s16;s20;s21;s22s23;s8;s8;s9;s9;s10;s10;s3;s14;s15;s17;s17;s17;s18;s18;s18;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.317073 0.000000 4.992085 4.915670 0.000000 5.132750 8.992395 4.720120 0.000000 6.146146 8.867981 4.472801 1.384734 0.000000 2.618502 5.693476 2.378286 4.144958 4.625066 0.000000 2.620665 7.906280 4.238319 2.517405 3.627044 2.458333 0.000000 5.653991 2.433000 2.492079 6.717320 6.576810 3.535010 5.776081 0.000000 5.208173 3.777955 1.484556 6.083717 5.939068 2.852989 5.172494 1.532782 0.000000 6.388695 1.433520 3.846593 8.170922 8.085597 4.636429 6.996080 1.533433 2.526481 0.000000 4.438681 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 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 0.74383 1.22402 0.97470 1.00923 1.09905 0.89426 1.80315 1.78746 1.79794 0.22668 0.22802 0.22748 0.93550 0.73417 0.86450 0.92000 0.62591 0.85073 1.13234 0.85942 0.94127 0.90107 1.21385 1.23883 0.98325 0.40144 0.42004 0.17187 1.15912 0.83116 0.82076 0.73150 0.98594 1.02134 1.10656 0.15486 0.20217 0.33426 1.15924 0.83091 0.83210 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9.101038 4.531430 1.411044 0.000000 2.684228 5.587292 2.352334 4.113810 4.642507 0.000000 2.685509 7.801585 4.226534 2.487000 3.639794 2.444262 0.000000 5.557672 2.498591 2.521696 6.770731 6.720595 3.477544 5.738798 0.000000 5.210110 3.860599 1.475700 6.078809 5.990023 2.825199 5.145298 1.547037 0.000000 6.242607 1.466234 3.876662 8.208038 8.220161 4.574687 6.938960 1.543620 2.551444 0.000000 4.519632 7.023782 2.463675 2.266617 2.301909 2.423096 2.487180 4.616923 3.834228 6.056382 0.000000 3.976944 5.758585 1.368891 3.600501 3.728730 1.374749 2.859222 3.349294 2.503597 4.706243 1.436034 0.000000 3.933562 7.896836 3.719940 1.391484 2.304118 2.740090 1.372371 5.625956 4.936583 6.995569 1.432082 2.436302 0.000000 6.505551 1.487992 5.632811 9.143174 9.368953 5.614615 7.618136 3.242547 4.609712 2.491714 7.286986 6.061385 7.924949 0.000000 5.900315 7.928439 3.257269 2.209681 1.354737 3.835667 3.606762 5.504863 4.731248 7.000233 1.431574 2.681569 2.274950 8.323913 0.000000 5.753872 10.339112 6.142694 1.437562 2.453575 5.269798 3.174594 8.106004 7.455107 9.518898 3.683910 4.955786 2.568948 10.287499 3.564907 0.000000 6.697188 2.491651 6.543233 10.055817 10.402296 6.241708 8.267280 4.263622 5.370933 3.183185 8.218154 6.909315 8.755900 1.540916 9.372252 11.157000 0.000000 7.629954 2.401288 6.672513 9.931208 10.100004 6.765165 8.574982 4.301568 5.800109 3.733270 8.187894 7.097629 8.813705 1.533541 9.103655 11.031106 2.558538 0.000000 1.821512 6.683418 3.575087 3.601420 4.508139 1.351973 1.344299 4.730477 4.177170 5.785815 2.698562 2.331674 2.253029 6.487236 4.082969 4.482511 7.032131 7.563451 0.000000 5.222534 10.637143 6.784053 2.479280 3.754855 5.433365 3.033578 8.541943 7.950557 9.854377 4.434207 5.475537 3.065332 10.408250 4.685308 1.417501 11.142119 11.179210 4.362699 0.000000 7.170049 11.434837 7.105289 2.455982 2.800984 6.537889 4.569881 9.162166 8.498041 10.627174 4.663957 6.044263 3.798060 11.456280 4.133190 1.416943 12.404811 12.128599 5.853472 2.463816 0.000000 6.314697 11.978063 8.193419 3.759769 4.890897 6.807066 4.377820 9.929745 9.359480 11.230754 5.825513 6.886901 4.473658 11.682389 5.960141 2.437589 12.389558 12.406319 5.676390 1.411402 2.826305 0.000000 7.986890 12.684591 8.458295 3.745413 4.210502 7.709287 5.544700 10.462527 9.823874 11.907710 6.000505 7.342715 4.999961 12.616086 5.540572 2.439589 13.525626 13.259876 6.878380 2.832115 1.409552 2.441333 0.000000 7.626945 12.942456 8.946524 4.262129 5.084774 7.835050 5.477063 10.816779 10.217670 12.191339 6.498162 7.714758 5.282308 12.728864 6.327103 2.824707 13.528216 13.396916 6.813957 2.457229 2.453651 1.413249 1.414669 0.000000 6.429114 2.717468 2.797125 6.952188 6.710203 4.201221 6.272630 1.106655 2.194456 2.169968 4.828282 3.767599 5.956775 3.643477 5.467658 8.311611 4.878367 4.367203 5.424751 8.885855 9.248093 10.266243 10.577716 11.046826 0.000000 4.809606 2.775925 2.748526 6.314834 6.441518 2.997210 5.092079 1.105517 2.168264 2.184653 4.332687 3.124925 5.129455 2.990622 5.353383 7.565909 4.072456 4.004003 4.083224 7.883306 8.684434 9.239244 9.924866 10.182037 1.786191 0.000000 6.193423 4.159406 2.099017 6.785721 6.531127 3.810709 6.063193 2.193971 1.106640 2.806107 4.529389 3.331043 5.739323 5.169278 5.216971 8.191157 5.865928 6.331736 5.151101 8.780992 9.148501 10.189966 10.504611 10.983135 2.547524 3.092973 0.000000 4.506789 4.158293 2.089707 6.175443 6.301439 2.461723 4.868874 2.181352 1.103414 2.785650 4.045910 2.634803 4.919127 4.688829 5.145394 7.475294 5.169334 6.043487 3.745835 7.802614 8.621399 9.190762 9.888451 10.151550 3.102022 2.510537 1.791402 0.000000 5.684888 2.138297 4.154857 8.295911 8.463794 4.372770 6.753579 2.189246 2.778115 1.111800 6.205514 4.788446 6.999057 2.655203 7.298470 9.552194 2.839689 4.122107 5.498451 9.754132 10.743222 11.109966 11.979187 12.155176 3.094966 2.546810 3.127664 2.552555 0.000000 7.116408 2.049889 4.194203 8.787715 8.665454 5.279388 7.684925 2.189427 2.817361 1.106101 6.561112 5.235083 7.625792 3.360187 7.379519 10.149152 3.909305 4.450776 6.562119 10.578259 11.198079 11.974238 12.519321 12.883214 2.512804 3.102862 2.618985 3.164153 1.793856 0.000000 5.950809 5.482539 1.020049 4.815097 4.314074 3.268326 4.820660 3.049000 2.158372 4.418529 2.644669 2.054797 4.051864 6.241019 2.963776 6.252627 7.261990 7.149964 4.381991 7.078386 7.044553 8.466387 8.437726 9.077036 2.963864 3.414543 2.383649 2.972314 4.872498 4.570929 0.000000 5.511091 2.129351 5.008975 8.162174 8.475084 4.704950 6.580209 2.883397 4.173229 2.625964 6.409327 5.237149 6.939826 1.112257 7.503169 9.260205 2.180576 2.175101 5.480692 9.334920 10.451829 10.593689 11.580597 11.654404 3.411743 2.287098 4.932048 4.194833 2.687585 3.678982 5.691054 0.000000 6.806943 7.954598 3.345520 3.236740 2.104154 4.518707 4.649791 5.552020 4.782141 7.033953 2.290580 3.211703 3.346744 8.520045 1.089099 4.513406 9.636236 9.246888 4.987328 5.713775 4.867557 6.941676 6.269849 7.188815 5.339780 5.582566 5.070763 5.373215 7.457961 7.273958 2.730391 7.801132 0.000000 6.615810 3.451828 7.187986 10.293760 10.761443 6.570073 8.378042 5.037612 6.129599 4.146731 8.619252 7.373792 8.996510 2.188615 9.826402 11.295629 1.105939 2.842524 7.176055 11.156570 12.575019 12.336359 13.620685 13.520520 5.674685 4.639402 6.739809 5.849670 3.735061 4.960175 7.958010 2.519840 10.184627 0.000000 6.158635 2.772282 6.135209 9.726823 10.106684 5.741926 7.849417 4.057762 4.892900 2.929999 7.853827 6.487016 8.382734 2.203749 9.064339 10.839024 1.105133 3.523392 6.553574 10.803462 12.118272 12.066381 13.245404 13.231408 4.857527 3.952711 5.356807 4.509821 2.233638 3.614137 6.923472 2.545237 9.357409 1.784390 0.000000 7.767671 2.750384 7.291249 11.032940 11.306456 7.209278 9.309453 4.906161 6.032516 3.624672 9.122865 7.792316 9.743310 2.181456 10.223963 12.171964 1.104522 2.789263 8.067508 12.201876 13.397724 13.463646 14.545792 14.585773 5.398934 4.894015 6.368271 5.898950 3.400101 4.095084 7.939671 3.097738 10.408119 1.795329 1.791039 0.000000 7.645127 3.385282 7.358380 10.234861 10.524142 7.141899 8.756862 5.106081 6.560111 4.612502 8.650461 7.612708 9.119800 2.184612 9.622691 11.236234 2.807803 1.105083 7.775378 11.264517 12.362883 12.424277 13.418671 13.455986 5.259702 4.622713 7.193967 6.698318 4.830553 5.419233 7.899913 2.547488 9.861737 2.643081 3.836208 3.120856 0.000000 7.743717 2.647677 6.348516 9.461788 9.531845 6.639444 8.345138 4.114536 5.656324 3.887794 7.763953 6.793131 8.441488 2.181532 8.552603 10.568470 3.514427 1.103385 7.449550 10.815503 11.584772 12.040319 12.728961 12.947633 3.937115 3.802649 6.195989 6.072569 4.494918 4.577777 6.706576 2.498496 8.636247 3.839393 4.363696 3.807340 1.796019 0.000000 8.590623 2.626572 7.363938 10.888280 10.987886 7.646822 9.568127 4.895127 6.377088 4.079584 9.059143 7.925798 9.768195 2.173782 9.933557 12.030079 2.822123 1.104649 8.522410 12.218678 13.110854 13.464798 14.271315 14.444360 4.883105 4.803657 6.753114 6.650333 4.509285 4.570099 7.785277 3.091457 9.996484 3.230498 3.820287 2.601007 1.793920 1.788400 0.000000 4.177206 9.943035 6.351110 2.709115 4.111559 4.710569 2.267355 7.939245 7.383334 9.165554 4.189770 4.993532 2.757703 9.637724 4.771067 2.179033 10.277969 10.465144 3.515615 1.092148 3.450217 2.184999 3.924224 3.450665 8.389754 7.231263 8.270871 7.127937 8.979915 9.935685 6.790439 8.555887 5.851383 10.252272 9.911257 11.351407 10.514675 10.185856 11.509230 0.000000 7.737795 11.386070 6.930682 2.659688 2.410457 6.734652 5.063980 9.065076 8.378031 10.567230 4.596309 6.028532 4.047528 11.533914 3.752223 2.171111 12.561315 12.176556 6.252227 3.445470 1.092022 3.918175 2.186917 3.450451 9.041640 8.688561 8.933748 8.620904 10.776728 11.056807 6.715736 10.580044 4.282750 12.813800 12.292425 13.510449 12.492135 11.570671 13.115488 4.340833 0.000000 6.294406 12.351445 8.819907 4.641269 5.866573 7.206979 4.768706 10.414450 9.886848 11.636345 6.549480 7.474689 5.140717 11.944156 6.849739 3.427403 12.549796 12.677279 5.971093 2.166008 3.921781 1.095490 3.436880 2.179460 10.829611 9.664670 10.762092 9.622134 11.432221 12.430104 9.189050 10.842200 7.869330 12.410719 12.216980 13.641331 12.613859 12.381707 13.750986 2.505738 5.013609 0.000000 9.066573 13.549586 9.254810 4.620896 4.836869 8.675531 6.584726 11.305445 10.659267 12.778983 6.825369 8.211300 5.942068 13.530124 6.191374 3.430172 14.488767 14.132436 7.907375 3.927622 2.167201 3.436697 1.095516 2.180789 11.351136 10.807721 11.288316 10.783985 12.901078 13.352493 9.142443 12.510925 6.791888 14.607816 14.226642 15.493897 14.313263 13.552963 15.130291 5.019714 2.513922 4.346556 0.000000 8.495682 13.974946 10.036798 5.357385 6.151471 8.872061 6.481747 11.882083 11.297027 13.244472 7.591436 8.795691 6.360452 13.715019 7.410894 3.919975 14.491274 14.358851 7.805908 3.448503 3.445438 2.181720 2.182729 1.095268 12.118420 11.223572 12.069743 11.208734 13.188889 13.952962 10.172238 12.630555 8.253124 14.439550 14.201632 15.558809 14.373801 13.914987 15.417962 4.355917 4.357749 2.515565 2.516626 0.000000 0.4373213 0.0813124 0.0747691 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= 259 259 260 262 262 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 17766 NPrTT= 89816 LenC2= 13701 LenP2D= 41653. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 8.24D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 262 262 262 262 262 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1466.99207157367 -1466.66725241685 0.324819156823 -1467.14103814235 -0.473785725500 -1467.35854797492 -0.217509832575 -1467.37751660795 -0.018968633033 -1467.41137923987 -0.033862631914 -1467.41517729209 -0.003798052221 -1467.41536266707 -0.000185374977 -1467.41538151720 -0.000018850136 -1467.41538511606 -0.000003598858 -1467.41540800999 -0.000022893927 -1467.41541285022 -0.000004840233 -1467.41541090191 0.000001948307 -1467.41541328398 -0.000002382068 -1467.41541334162 -0.000000057637 -1467.41541334364 -0.000000002023 -1467.41541334375 -0.000000000109 -1467.41541334373 0.000000000017 -1467.41541334381 -0.000000000074 -1467.41541334 19 1.461815626306e+03 -7.518893719650e+03 2.549293643338e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 270926 IEndB= 270926 NGot= 402653184 MDV= 402482131 LenX= 402482131 LenY= 402398746 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. 5.26603405e-01 7.74259321e-01 -5.83976364e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 17 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007799616 -0.034316253 0.018704124 0.013026287 0.010484689 -0.003871584 0.006491707 -0.013279511 0.006309020 0.008411640 -0.015038623 0.005064224 -0.013219371 0.021677800 -0.007012109 -0.003725782 0.003139118 -0.001407584 -0.001652768 0.002815450 -0.002050995 -0.001483174 -0.002072786 0.002660516 -0.006676736 -0.005070839 -0.004806830 0.001585750 0.004784563 -0.007914022 -0.012359168 0.001023186 0.005427925 0.000067522 -0.005983624 -0.000442972 0.011647707 -0.003268207 -0.002138582 0.004868905 0.005011848 0.001135702 0.006382157 -0.017031976 0.008137396 0.012154764 0.004791543 -0.007891118 0.000749325 -0.005281099 0.003194372 -0.000577797 0.003662990 0.005702936 -0.007056133 0.042438397 -0.022949398 0.008521558 -0.011432990 0.000361135 0.005836173 0.008168339 -0.006687991 -0.002330941 -0.007288762 0.004349667 -0.006386085 0.006383141 0.000292735 -0.010400618 -0.001058185 0.005566358 0.001676724 -0.000651940 -0.003687161 -0.001183720 -0.002490325 -0.003119409 -0.000116174 0.000591575 0.004049732 -0.003516120 0.010518105 -0.000080332 -0.003445763 -0.005531055 -0.002336485 -0.006959825 -0.004623039 -0.002746869 -0.002930827 0.002728310 -0.001809795 0.001773492 0.000327797 0.004695757 -0.003084860 0.007847874 -0.003793271 -0.000338127 -0.000489237 0.007147640 -0.004372163 -0.005441038 -0.001017268 0.004029316 0.002846178 -0.002657939 0.000275972 -0.000389367 0.007680221 -0.003742064 0.002900900 -0.000921924 0.003463558 -0.003348769 -0.002449593 0.001243314 0.003480016 -0.001309473 0.002596791 -0.001060144 -0.000956186 -0.000558885 -0.002986909 0.001396606 -0.002207381 0.002986425 -0.000115017 -0.004277797 -0.000473568 0.002297839 0.042438397 0.007929993 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1467.42829312412 -1467.42829997797 -0.000006853847 -1467.42829989509 0.000000082886 -1467.42830001068 -0.000000115597 -1467.42830001494 -0.000000004257 -1467.42830001725 -0.000000002306 -1467.42830001741 -0.000000000166 -1467.42830001743 -0.000000000022 -1467.42830002 8 1.461306039674e+03 -7.505294934329e+03 2.542799235945e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 270926 IEndB= 270926 NGot= 402653184 MDV= 402482131 LenX= 402482131 LenY= 402398746 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.701916 -18.754728 -14.098913 -14.056120 -14.048402 -14.023155 -14.019334 -10.027268 -10.019616 -9.998116 -9.960019 -9.954514 -9.952642 -9.948212 -9.945504 -9.941525 -9.910521 -9.909346 -9.908414 -9.907921 -9.905848 -9.904918 -9.883901 -9.881189 -9.180974 -7.006919 -6.993437 -6.992068 -0.989631 -0.940851 -0.922064 -0.896310 -0.832884 -0.810708 -0.781737 -0.763461 -0.735610 -0.721782 -0.698937 -0.680646 -0.678757 -0.642320 -0.619464 -0.610558 -0.602618 -0.586340 -0.558107 -0.554053 -0.543915 -0.516649 -0.510864 -0.497812 -0.484048 -0.464654 -0.450648 -0.442981 -0.440584 -0.431621 -0.424091 -0.415463 -0.403414 -0.402996 -0.396006 -0.391943 -0.388265 -0.383387 -0.379388 -0.375235 -0.356914 -0.343290 -0.341071 -0.335440 -0.332149 -0.323600 -0.322190 -0.312378 -0.308407 -0.304579 -0.302240 -0.288324 -0.277589 -0.275152 -0.271128 -0.255901 -0.253951 -0.250736 -0.229509 -0.226162 -0.220752 -0.206395 -0.198429 -0.088600 -0.065058 -0.042641 -0.032170 -0.015383 -0.004444 0.024563 0.053947 0.070317 0.079139 0.083080 0.088788 0.094822 0.096784 0.103437 0.105124 0.111440 0.116698 0.125218 0.129206 0.132159 0.133476 0.138596 0.145130 0.152398 0.160286 0.160889 0.164513 0.169742 0.170699 0.178414 0.180872 0.184329 0.185233 0.197732 0.199941 0.202980 0.205742 0.211232 0.214565 0.220011 0.226388 0.229334 0.231545 0.239154 0.243043 0.245444 0.268863 0.271150 0.274572 0.275146 0.279323 0.284167 0.287384 0.290210 0.294176 0.302210 0.306773 0.309065 0.315490 0.326998 0.329259 0.331998 0.338733 0.340096 0.347870 0.350161 0.356262 0.360564 0.361365 0.367491 0.368777 0.374112 0.380253 0.386856 0.388194 0.392724 0.393879 0.401110 0.404656 0.410756 0.416184 0.427137 0.433208 0.435544 0.449904 0.457311 0.468044 0.473910 0.476226 0.481299 0.504112 0.515239 0.520821 0.524771 0.542962 0.557055 0.561922 0.568611 0.586932 0.592565 0.597350 0.616325 0.619281 0.628087 0.635801 0.651460 0.663003 0.673608 0.677116 0.703382 0.705605 0.717650 0.722756 0.734482 0.750524 0.767553 0.789113 0.800417 0.811797 0.833422 0.860532 0.872903 0.883022 0.886010 0.888814 0.902080 0.920414 0.937626 0.940872 0.957362 0.963706 0.966301 0.974709 0.989621 0.991909 1.002525 1.019098 1.027318 1.033111 1.045985 1.057045 1.075609 1.080893 1.091240 1.099691 1.122782 1.127297 1.135292 1.143608 1.150488 1.172951 1.178750 1.184014 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 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 0.74385 1.22399 0.97495 1.00962 1.09686 0.90593 1.80208 1.78940 1.79576 0.22720 0.22851 0.22803 0.91681 0.75099 0.83210 0.92853 0.72027 0.83804 1.13241 0.85937 0.94500 0.91721 1.19700 1.23480 0.97165 0.40766 0.43352 0.18222 1.15911 0.83117 0.82022 0.72432 0.98356 1.05346 1.08220 0.14345 0.25966 0.29425 1.15925 0.83090 0.83207 0.75468 1.01107 1.00704 1.03627 0.17799 0.20932 0.24986 1.16008 0.82999 0.91343 0.82075 1.06332 0.90878 0.84346 0.14877 0.18312 0.13114 1.15963 0.83043 0.87540 0.72683 1.10673 0.94790 0.91100 0.24462 0.11576 0.08674 1.15967 0.83035 0.87952 0.74762 1.00334 0.94063 1.00907 0.04540 0.10231 0.26018 1.17430 0.81422 0.72933 0.59764 0.86147 0.90293 0.90044 0.04915 0.15904 0.17242 1.17431 0.81426 0.73143 0.64944 0.76637 0.93719 0.93154 0.03807 0.18163 0.17083 1.17441 0.81417 0.74273 0.61402 0.82184 0.90179 0.85898 0.08112 0.15114 0.12575 1.17417 0.81396 0.74209 0.45713 0.90095 0.88994 0.88333 -0.03778 0.06814 0.10938 1.17439 0.81401 0.77603 0.24786 0.89419 0.84099 0.81816 0.06285 0.08233 0.05335 1.17427 0.81404 0.76553 0.27539 0.85212 0.86320 0.87718 0.03903 0.04416 0.12176 1.17450 0.81411 0.74827 0.52197 0.93574 0.87620 0.71096 0.12061 0.03607 0.01369 1.17431 0.81409 0.75868 0.55406 0.84483 0.89038 0.88194 0.12733 0.18333 0.18983 1.17437 0.81408 0.76612 0.30570 0.81606 0.90950 0.85401 -0.06956 -0.01954 0.03683 1.17426 0.81434 0.72816 0.67548 0.91074 0.88108 0.91834 0.20615 0.15033 0.21686 1.17425 0.81430 0.72787 0.68489 0.91589 0.89288 0.90360 0.21728 0.17337 0.18700 1.17439 0.81425 0.76500 0.54688 0.88096 0.81685 0.83026 0.29226 0.07854 0.17018 1.17435 0.81407 0.75233 0.55890 0.94100 0.86007 0.82717 0.11568 0.17827 0.13030 1.17435 0.81407 0.75132 0.55407 0.88945 0.87033 0.86523 0.06547 0.21065 0.20502 1.17441 0.81412 0.75504 0.53833 0.89484 0.86301 0.84639 -0.01074 0.16110 0.19081 1.17442 0.81413 0.75529 0.52886 0.91135 0.85904 0.83392 0.10143 0.12954 0.09560 1.17442 0.81417 0.75564 0.53264 0.91651 0.84748 0.84019 0.13227 0.08316 0.14856 0.51175 0.28055 0.51197 0.25581 0.51429 0.26724 0.50828 0.23845 0.51488 0.30551 0.51639 0.26995 0.49644 0.19082 0.51869 0.29483 0.51269 0.22500 0.50810 0.28115 0.51182 0.27364 0.50835 0.26832 0.50885 0.29075 0.50998 0.26161 0.50819 0.26850 0.50672 0.17778 0.51061 0.20361 0.51538 0.25521 0.51570 0.25546 0.51561 0.25443 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 Cl O N N N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.012920 -0.280841 -0.351396 -0.268434 -0.002832 -0.005035 0.021908 -0.360935 -0.395054 -0.285954 -0.001292 0.235841 0.173321 0.047880 -0.418792 0.412446 -0.675741 -0.691320 -0.369563 -0.352133 -0.399950 -0.227301 -0.203570 -0.245035 0.207702 0.232218 0.218468 0.253265 0.179610 0.213663 0.312747 0.186485 0.262312 0.210752 0.214536 0.223330 0.200399 0.228411 0.223306 0.315499 0.285780 0.229408 0.228846 0.229965 0.00000 3.80331598e-01 7.70314477e-01 -1.00378538e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9667 1.9579 -2.5514 3.3582 -146.2121 -152.9774 -137.0643 -3.6627 -6.3935 -4.7121 -0.7942 -7.5595 8.3536 -3.6627 -6.3935 -4.7121 -364.4817 44.2694 -24.7692 -71.7707 -23.6557 72.3473 -35.4167 19.0805 -11.5657 9.5056 -15961.7812 -1612.1072 -1671.3460 -104.3463 448.7343 395.8977 276.1627 340.8457 217.6952 -2959.4580 -2768.5871 -524.8096 72.1991 136.2706 190.0361 0 -1467.4283 8.283E-9 5.356E-6 -0.5904322,-5.6202942,6.2107265,-2.7230961,-4.7534439,-3.503323 C01 [X(C17H20Cl1N5O1)] 0.3803316 0.7703145 -1.0037854 @ -0.000000077 0.000002350 0.000001012 0.000010868 0.000001917 -0.000001134 -0.000000479 -0.000023347 0.000008755 -0.000004538 -0.000005570 -0.000007093 0.000002313 0.000008339 0.000008691 0.000003322 0.000004607 -0.000004386 -0.000001394 0.000007269 -0.000000249 -0.000006592 0.000003987 -0.000000338 -0.000011603 0.000008978 0.000008083 0.000000123 -0.000003365 0.000015808 -0.000003491 0.000004123 0.000002162 0.000002987 -0.000009570 -0.000003904 0.000011472 0.000003909 0.000008486 -0.000006796 0.000002325 -0.000008847 -0.000003861 -0.000012971 -0.000002454 -0.000002779 -0.000003192 -0.000002427 0.000000146 -0.000003192 -0.000002307 -0.000002277 0.000001981 -0.000000466 0.000007899 0.000008407 -0.000016937 -0.000000169 0.000004127 0.000008614 -0.000006976 -0.000000367 -0.000001549 0.000001283 0.000004134 -0.000001536 0.000003196 0.000000662 0.000003426 0.000002879 0.000000733 0.000000227 -0.000006041 -0.000003984 -0.000000552 0.000006380 0.000004662 -0.000004518 -0.000003211 -0.000004548 -0.000002888 -0.000001223 -0.000005151 0.000004094 -0.000001195 -0.000009441 -0.000003952 0.000005319 0.000002679 0.000009001 -0.000001199 0.000006455 0.000002060 0.000000947 0.000001830 -0.000000081 0.000000713 -0.000000924 -0.000000016 0.000000841 0.000001198 0.000001350 -0.000001027 0.000001960 -0.000000281 0.000003562 -0.000001176 -0.000003380 -0.000001833 -0.000002661 -0.000009639 -0.000000862 0.000001160 -0.000002991 0.000001640 -0.000000232 -0.000007006 -0.000000174 -0.000001854 0.000000492 -0.000001086 -0.000000140 0.000001608 0.000001578 0.000001742 0.000002873 0.000000581 0.000000622 0.000000317 0.000000834 0.000001530 0.000001872 325.6677999999998 AuxInfo=1/0/N:17,18,24,22,23,8,20,21,9,10,15,14,16,11,12,13,19,1,3,5,6,7,4,2/E:(1,2)(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,11.3,13.3,14.3,15.3,16.3,17.3,20.2,21.2,22.2/rA:44ClONNN2N2N2CCCC3C3C3CC3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;;;s3s8;s2s8;;s3s6s11;s4s7s11;s2;s5s11;s4;s14;s14;s1s6s7;s16;s16;s20;s21;s22s23;s8;s8;s9;s9;s10;s10;s3;s14;s15;s17;s17;s17;s18;s18;s18;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000222262 EM64L-G09RevD.01 30-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C17H20ClN5O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 325.6677999999998 0 1 AuxInfo=1/0/N:17,18,24,22,23,8,20,21,9,10,15,14,16,11,12,13,19,1,3,5,6,7,4,2/E:(1,2)(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,11.3,13.3,14.3,15.3,16.3,17.3,20.2,21.2,22.2/rA:44ClONNN2N2N2CCCC3C3C3CC3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;;;s3s8;s2s8;;s3s6s11;s4s7s11;s2;s5s11;s4;s14;s14;s1s6s7;s16;s16;s20;s21;s22s23;s8;s8;s9;s9;s10;s10;s3;s14;s15;s17;s17;s17;s18;s18;s18;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13649.inp" -scrdir="/scratch/" chk=000222262-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 000222262 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 35 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000194 0.000042 0.088016 0.025992 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.843037e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2033.7612868736 288 668 288 91 91 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 44 44 44 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 0 325.6677999999998 AuxInfo=1/0/N:17,18,24,22,23,8,20,21,9,10,15,14,16,11,12,13,19,1,3,5,6,7,4,2/E:(1,2)(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,11.3,13.3,14.3,15.3,16.3,17.3,20.2,21.2,22.2/rA:44ClONNN2N2N2CCCC3C3C3CC3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;;;s3s8;s2s8;;s3s6s11;s4s7s11;s2;s5s11;s4;s14;s14;s1s6s7;s16;s16;s20;s21;s22s23;s8;s8;s9;s9;s10;s10;s3;s14;s15;s17;s17;s17;s18;s18;s18;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.009016 0.000000 5.028450 5.018247 0.000000 5.169303 9.075252 4.730273 0.000000 6.235307 9.101039 4.531430 1.411044 0.000000 2.684229 5.587292 2.352334 4.113811 4.642507 0.000000 2.685509 7.801585 4.226534 2.487001 3.639795 2.444262 0.000000 5.557672 2.498591 2.521696 6.770732 6.720596 3.477543 5.738798 0.000000 5.210111 3.860599 1.475701 6.078810 5.990024 2.825200 5.145297 1.547037 0.000000 6.242607 1.466235 3.876662 8.208039 8.220161 4.574686 6.938960 1.543620 2.551443 0.000000 4.519632 7.023782 2.463675 2.266618 2.301909 2.423095 2.487180 4.616923 3.834228 6.056382 0.000000 3.976944 5.758585 1.368892 3.600502 3.728731 1.374748 2.859221 3.349294 2.503597 4.706242 1.436034 0.000000 3.933562 7.896837 3.719940 1.391485 2.304118 2.740090 1.372370 5.625956 4.936583 6.995569 1.432082 2.436302 0.000000 6.505552 1.487992 5.632811 9.143175 9.368954 5.614615 7.618136 3.242547 4.609712 2.491714 7.286986 6.061385 7.924950 0.000000 5.900316 7.928439 3.257269 2.209682 1.354738 3.835667 3.606762 5.504863 4.731248 7.000233 1.431575 2.681569 2.274950 8.323913 0.000000 5.753872 10.339112 6.142694 1.437562 2.453576 5.269798 3.174595 8.106004 7.455108 9.518898 3.683910 4.955786 2.568949 10.287500 3.564908 0.000000 6.697188 2.491651 6.543234 10.055818 10.402297 6.241708 8.267280 4.263622 5.370934 3.183185 8.218154 6.909315 8.755901 1.540916 9.372252 11.157001 0.000000 7.629954 2.401288 6.672513 9.931209 10.100005 6.765165 8.574982 4.301569 5.800110 3.733271 8.187894 7.097629 8.813705 1.533541 9.103656 11.031107 2.558538 0.000000 1.821512 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2.634803 4.919127 4.688829 5.145395 7.475295 5.169334 6.043488 3.745835 7.802615 8.621399 9.190763 9.888452 10.151550 3.102022 2.510538 1.791402 0.000000 5.684889 2.138297 4.154857 8.295911 8.463795 4.372770 6.753579 2.189246 2.778115 1.111799 6.205514 4.788446 6.999057 2.655204 7.298470 9.552195 2.839689 4.122107 5.498451 9.754132 10.743222 11.109966 11.979188 12.155176 3.094966 2.546810 3.127664 2.552555 0.000000 7.116408 2.049889 4.194202 8.787715 8.665454 5.279387 7.684924 2.189427 2.817360 1.106101 6.561112 5.235083 7.625792 3.360187 7.379518 10.149152 3.909306 4.450777 6.562119 10.578259 11.198079 11.974238 12.519322 12.883213 2.512804 3.102862 2.618984 3.164152 1.793855 0.000000 5.950809 5.482539 1.020048 4.815098 4.314075 3.268325 4.820659 3.049000 2.158372 4.418529 2.644669 2.054797 4.051864 6.241019 2.963776 6.252628 7.261990 7.149964 4.381991 7.078386 7.044553 8.466387 8.437726 9.077036 2.963865 3.414543 2.383649 2.972314 4.872498 4.570928 0.000000 5.511092 2.129350 5.008975 8.162175 8.475085 4.704950 6.580209 2.883397 4.173229 2.625963 6.409327 5.237149 6.939827 1.112256 7.503169 9.260206 2.180577 2.175101 5.480692 9.334920 10.451829 10.593690 11.580598 11.654404 3.411742 2.287098 4.932048 4.194834 2.687585 3.678982 5.691054 0.000000 6.806943 7.954599 3.345520 3.236741 2.104154 4.518707 4.649791 5.552020 4.782141 7.033953 2.290580 3.211704 3.346744 8.520045 1.089099 4.513406 9.636236 9.246888 4.987329 5.713776 4.867557 6.941676 6.269850 7.188815 5.339781 5.582566 5.070762 5.373215 7.457960 7.273957 2.730391 7.801132 0.000000 6.615811 3.451829 7.187987 10.293761 10.761444 6.570074 8.378042 5.037613 6.129600 4.146732 8.619252 7.373792 8.996510 2.188616 9.826403 11.295630 1.105940 2.842525 7.176055 11.156571 12.575019 12.336359 13.620686 13.520520 5.674685 4.639402 6.739810 5.849671 3.735062 4.960175 7.958010 2.519841 10.184628 0.000000 6.158635 2.772281 6.135209 9.726823 10.106684 5.741925 7.849416 4.057761 4.892899 2.929999 7.853827 6.487015 8.382734 2.203749 9.064338 10.839024 1.105133 3.523392 6.553573 10.803462 12.118272 12.066380 13.245404 13.231407 4.857527 3.952711 5.356807 4.509821 2.233638 3.614137 6.923471 2.545236 9.357408 1.784390 0.000000 7.767671 2.750383 7.291249 11.032940 11.306456 7.209278 9.309452 4.906160 6.032516 3.624672 9.122865 7.792316 9.743310 2.181455 10.223963 12.171964 1.104522 2.789263 8.067508 12.201876 13.397723 13.463646 14.545792 14.585773 5.398934 4.894015 6.368271 5.898950 3.400101 4.095084 7.939671 3.097737 10.408119 1.795329 1.791039 0.000000 7.645126 3.385282 7.358379 10.234860 10.524142 7.141898 8.756861 5.106080 6.560110 4.612502 8.650460 7.612707 9.119800 2.184611 9.622690 11.236234 2.807802 1.105083 7.775377 11.264517 12.362882 12.424277 13.418671 13.455986 5.259701 4.622712 7.193966 6.698317 4.830552 5.419233 7.899912 2.547487 9.861737 2.643081 3.836207 3.120856 0.000000 7.743717 2.647677 6.348516 9.461788 9.531845 6.639444 8.345138 4.114535 5.656324 3.887794 7.763953 6.793131 8.441488 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10.783985 12.901078 13.352493 9.142442 12.510925 6.791888 14.607816 14.226641 15.493897 14.313262 13.552962 15.130290 5.019714 2.513922 4.346557 0.000000 8.495681 13.974946 10.036798 5.357384 6.151471 8.872061 6.481747 11.882083 11.297027 13.244472 7.591436 8.795691 6.360452 13.715019 7.410895 3.919974 14.491274 14.358851 7.805908 3.448502 3.445438 2.181719 2.182729 1.095268 12.118420 11.223572 12.069742 11.208734 13.188888 13.952961 10.172238 12.630556 8.253124 14.439551 14.201631 15.558808 14.373800 13.914986 15.417962 4.355916 4.357749 2.515565 2.516626 0.000000 C17H20ClN5O 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 0 325.6677999999998 AuxInfo=1/0/N:17,18,24,22,23,8,20,21,9,10,15,14,16,11,12,13,19,1,3,5,6,7,4,2/E:(1,2)(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,11.3,13.3,14.3,15.3,16.3,17.3,20.2,21.2,22.2/rA:44ClONNN2N2N2CCCC3C3C3CC3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;;;s3s8;s2s8;;s3s6s11;s4s7s11;s2;s5s11;s4;s14;s14;s1s6s7;s16;s16;s20;s21;s22s23;s8;s8;s9;s9;s10;s10;s3;s14;s15;s17;s17;s17;s18;s18;s18;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4373212 0.0813124 0.0747691 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= 17766 NPrTT= 89816 LenC2= 13701 LenP2D= 41653. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 8.24D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 259 260 260 261 262 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1467.02555211805 -1466.68691442560 0.338637692446 -1467.15302119849 -0.466106772892 -1467.35578012986 -0.202758931365 -1467.38783677154 -0.032056641679 -1467.42316732818 -0.035330556642 -1467.42786373439 -0.004696406210 -1467.42813664932 -0.000272914927 -1467.42815824602 -0.000021596704 -1467.42828484559 -0.000126599567 -1467.42828762175 -0.000002776158 -1467.42828652331 0.000001098439 -1467.42828986279 -0.000003339485 -1467.42828999950 -0.000000136707 -1467.42829000704 -0.000000007543 -1467.42829000743 -0.000000000385 -1467.42829000744 -0.000000000014 -1467.42829000747 -0.000000000025 -1467.42829001 18 1.461306299576e+03 -7.505295574157e+03 2.542799697700e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 271402 IEndB= 271402 NGot= 402653184 MDV= 402481655 LenX= 402481655 LenY= 402398270 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 402652452 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= 640000000 NMat= 135 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= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.79D-14 1.00D-09 XBig12= 7.45D+02 1.40D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.79D-14 1.00D-09 XBig12= 2.91D+02 4.28D+00. 132 vectors produced by pass 2 Test12= 1.79D-14 1.00D-09 XBig12= 1.25D+00 1.51D-01. 132 vectors produced by pass 3 Test12= 1.79D-14 1.00D-09 XBig12= 9.23D-04 3.94D-03. 92 vectors produced by pass 4 Test12= 1.79D-14 1.00D-09 XBig12= 3.48D-07 5.34D-05. 18 vectors produced by pass 5 Test12= 1.79D-14 1.00D-09 XBig12= 3.66D-11 4.84D-07. 2 vectors produced by pass 6 Test12= 1.79D-14 1.00D-09 XBig12= 4.05D-15 5.10D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 640 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 250.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 360.479 9.335 250.702 39.750 -5.830 139.163 591.860 22.248 523.710 94.439 -24.490 221.540 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5775.400S 2017-11-30T23:45:36.000+01:00 -100.70190 -18.75474 -14.09891 -14.05610 -14.04840 -14.02315 -14.01933 -10.02726 -10.01961 -9.99811 -9.96002 -9.95451 -9.95264 -9.94821 -9.94551 -9.94152 -9.91052 -9.90934 -9.90841 -9.90792 -9.90584 -9.90491 -9.88390 -9.88118 -9.18096 -7.00690 -6.99342 -6.99206 -0.98963 -0.94085 -0.92207 -0.89630 -0.83288 -0.81071 -0.78173 -0.76346 -0.73561 -0.72178 -0.69893 -0.68065 -0.67876 -0.64232 -0.61946 -0.61055 -0.60262 -0.58634 -0.55810 -0.55405 -0.54391 -0.51665 -0.51086 -0.49781 -0.48404 -0.46465 -0.45065 -0.44298 -0.44058 -0.43162 -0.42409 -0.41546 -0.40341 -0.40299 -0.39600 -0.39194 -0.38826 -0.38338 -0.37939 -0.37524 -0.35691 -0.34329 -0.34107 -0.33544 -0.33215 -0.32360 -0.32219 -0.31238 -0.30841 -0.30458 -0.30224 -0.28832 -0.27759 -0.27515 -0.27112 -0.25590 -0.25395 -0.25073 -0.22951 -0.22616 -0.22075 -0.20640 -0.19843 -0.08860 -0.06505 -0.04264 -0.03217 -0.01538 -0.00444 0.02456 0.05395 0.07032 0.07915 0.08308 0.08879 0.09483 0.09680 0.10345 0.10512 0.11145 0.11670 0.12524 0.12921 0.13216 0.13348 0.13860 0.14514 0.15241 0.16029 0.16090 0.16451 0.16975 0.17070 0.17843 0.18088 0.18436 0.18524 0.19777 0.19997 0.20299 0.20575 0.21124 0.21460 0.22004 0.22639 0.22934 0.23158 0.23918 0.24305 0.24542 0.26893 0.27116 0.27459 0.27516 0.27932 0.28420 0.28740 0.29022 0.29419 0.30221 0.30679 0.30910 0.31551 0.32700 0.32927 0.33200 0.33874 0.34011 0.34789 0.35016 0.35627 0.36057 0.36137 0.36750 0.36879 0.37414 0.38025 0.38686 0.38819 0.39274 0.39388 0.40113 0.40470 0.41078 0.41625 0.42715 0.43323 0.43556 0.44990 0.45732 0.46805 0.47393 0.47627 0.48131 0.50413 0.51524 0.52082 0.52479 0.54296 0.55705 0.56192 0.56861 0.58694 0.59258 0.59736 0.61630 0.61928 0.62811 0.63580 0.65149 0.66302 0.67360 0.67711 0.70341 0.70557 0.71767 0.72274 0.73446 0.75053 0.76754 0.78911 0.80043 0.81180 0.83343 0.86053 0.87291 0.88302 0.88601 0.88882 0.90208 0.92042 0.93764 0.94090 0.95737 0.96373 0.96629 0.97471 0.98963 0.99190 1.00252 1.01910 1.02730 1.03311 1.04598 1.05705 1.07563 1.08089 1.09125 1.09970 1.12284 1.12730 1.13532 1.14367 1.15049 1.17297 1.17874 1.18400 1.22440 1.23272 1.25167 1.27674 1.30133 1.31273 1.39244 1.39457 1.41107 1.46040 1.47693 1.51321 1.52037 1.55987 1.70811 5.87765 5.90373 5.90898 8.84354 22.28123 22.34451 22.43822 22.46432 22.50960 22.55107 22.55737 22.57118 22.57630 22.59359 22.63204 22.63610 22.63638 22.64818 22.68054 22.71337 22.77149 31.45553 31.47745 31.49074 31.52776 31.54629 41.53730 217.74960 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 Cl O N N N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.012923 -0.280830 -0.351551 -0.268501 -0.002846 -0.005078 0.021959 -0.360763 -0.395084 -0.286051 -0.001407 0.236009 0.173362 0.047876 -0.418792 0.412529 -0.675689 -0.691273 -0.369470 -0.352270 -0.399788 -0.227279 -0.203605 -0.245053 0.207672 0.232179 0.218451 0.253287 0.179626 0.213656 0.312736 0.186484 0.262318 0.210731 0.214521 0.223312 0.200387 0.228397 0.223291 0.315517 0.285722 0.229400 0.228869 0.229966 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Cl O N N N N N C C C C C C C C C C C C C C C C C -0.012923 -0.280830 -0.038815 -0.268501 -0.002846 -0.005078 0.021959 0.079088 0.076653 0.107230 -0.001407 0.236009 0.173362 0.234361 -0.156475 0.412529 -0.027126 -0.039197 -0.369470 -0.036753 -0.114067 0.002121 0.025264 -0.015087 0.00000 -4.02043127e-01 -1.25629213e+00 -7.55584319e-02 3.60478601e+02 9.33501805e+00 2.50701601e+02 3.97503408e+01 -5.83029108e+00 1.39162732e+02 -4.0286 -1.0860 -0.0019 -0.0014 0.0013 4.6768 13.3368 16.2879 25.3393 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.6952 15.6367 25.1504 37.5705 41.6280 55.0419 71.3126 97.1373 105.0999 111.3539 148.3952 157.2798 187.6916 199.5466 207.7675 218.8964 231.9570 242.8933 275.6727 289.5628 313.3704 345.9212 356.6198 364.3157 394.3226 409.8513 414.3115 421.3563 473.3753 497.6392 513.5910 520.1688 526.2651 604.6424 615.9196 628.1638 658.5976 668.9985 676.1393 701.7714 706.6252 747.3043 750.1342 772.6784 773.3300 780.4386 831.2916 859.3332 860.2887 887.3728 901.4415 918.7750 936.2712 942.1523 946.1329 987.6035 990.3563 992.5097 1005.6535 1017.1137 1028.1894 1038.6258 1041.3482 1049.1135 1092.6593 1096.8820 1105.1646 1126.0913 1139.7617 1161.7417 1172.4573 1179.8116 1191.6924 1214.3074 1232.0198 1264.8767 1273.1346 1284.9778 1306.1302 1311.2750 1326.7853 1328.7196 1335.6175 1367.5279 1369.6040 1370.6685 1379.4717 1382.8878 1393.2821 1394.0661 1409.2701 1411.7878 1449.9595 1454.9051 1458.2342 1461.3527 1467.1337 1472.0707 1480.9043 1485.0185 1490.8176 1495.7065 1531.5600 1597.4886 1600.2300 1613.8371 2947.1034 2954.0771 2981.8868 2990.3228 2998.9504 3008.0115 3033.5335 3062.5483 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