Gaussian 09 GINC-KIMIK2028 CBGUSER 000285204 EM64L-G09RevD.01 27-Mar-2018 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 268.20439999999985 0 1 AuxInfo=1/0/N:17,18,15,16,8,9,10,11,12,19,14,13,7,6,3,4,5,2,1/E:(1,2)(3,4)(5,6)(7,8)(16,17)/CRV:1.3,2.3,3.3,4.3,10.3,11.3,12.3,15.1,16.1,17.1/rA:35SOO1O1O1NNCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s1;s1;;;s6;s6;s2s8;s2s9;s1;s3s6s12;s1;s14;s14;s15;s16;s7s17s18;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s16;s17;s18;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18924.inp" -scrdir="/scratch/" chk=000285204.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000285204 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 32 16 16 16 16 14 14 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 1 2 2 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 14 14 15 15 16 16 17 17 18 18 4 5 12 14 10 11 13 8 9 13 19 34 35 10 20 21 11 22 23 24 25 26 27 13 28 29 15 16 17 30 18 31 19 32 19 33 1.4567 1.4566 1.7866 1.7026 1.4425 1.4431 1.2265 1.4937 1.4893 1.4034 1.3885 1.0048 1.0051 1.5382 1.1123 1.1152 1.5396 1.1092 1.115 1.1037 1.1054 1.113 1.1026 1.5014 1.1112 1.1131 1.4059 1.4053 1.3859 1.0993 1.3869 1.101 1.4203 1.0856 1.4188 1.0863 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 12 10 8 8 9 19 19 34 6 6 6 10 10 20 6 6 6 11 11 22 2 2 2 8 8 24 2 2 2 9 9 26 1 1 1 13 13 28 3 3 6 1 1 15 14 14 17 14 14 18 15 15 19 16 16 19 7 7 17 1 1 1 1 1 1 2 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 5 12 14 12 14 14 11 9 13 13 34 35 35 10 20 21 20 21 21 11 22 23 22 23 23 8 24 25 24 25 25 9 26 27 26 27 27 13 28 29 28 29 29 6 12 12 15 16 16 17 30 30 18 31 31 19 32 32 19 33 33 17 18 18 117.7908 105.7915 111.6393 105.5905 109.3095 105.8056 112.5376 112.0456 117.1446 122.5248 120.4993 120.4318 115.9541 110.5578 107.5568 109.6991 110.6195 110.7675 107.5394 110.0454 111.2728 107.3721 110.9901 110.0724 106.9757 110.3519 102.4557 109.0714 112.3399 111.932 110.2556 109.4446 109.578 102.6171 111.9081 112.6108 110.2639 111.5229 110.1022 111.122 112.732 108.2769 102.753 120.2815 120.5201 118.9347 119.2726 121.3862 119.3166 121.1312 119.3862 119.4826 120.8995 120.0532 119.0439 119.2081 120.3234 120.4681 119.4396 120.0293 120.5289 119.953 120.009 120.0045 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 5 14 14 14 4 4 5 5 12 12 11 11 11 10 10 10 9 9 9 13 13 13 8 8 8 13 13 13 8 8 9 9 34 34 35 35 6 6 6 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 1 1 28 28 29 29 1 1 16 16 1 1 15 15 14 14 30 30 14 14 31 31 15 15 32 32 16 16 33 33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 10 10 10 11 11 11 8 8 8 8 8 8 9 9 9 9 9 9 13 13 13 13 19 19 19 19 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 13 28 29 13 28 29 13 28 29 15 16 15 16 15 16 8 24 25 9 26 27 10 20 21 10 20 21 11 22 23 11 22 23 3 12 3 12 17 18 17 18 2 24 25 2 24 25 2 24 25 2 26 27 2 26 27 2 26 27 3 6 3 6 3 6 17 30 17 30 18 31 18 31 19 32 19 32 19 33 19 33 7 18 7 18 7 17 7 17 -30.8315 95.0895 -151.7452 -156.4194 -30.4985 82.6668 87.7457 -146.3333 -33.168 -126.3224 51.8605 5.7832 -176.0339 119.0588 -62.7582 -59.5609 -179.3703 63.7892 60.9089 -62.1514 -179.3001 -52.7305 68.143 -175.1767 96.5298 -142.5967 -25.9164 54.246 177.6982 -65.5523 -93.108 30.3443 147.0938 14.2679 -171.5997 160.081 -25.7866 11.5859 -170.5183 170.8315 -11.2727 54.0304 167.6804 -67.6413 -65.0038 48.6462 173.3246 175.8496 -70.5004 54.1779 -57.0148 64.6529 -170.4659 179.368 -58.9642 65.917 61.1303 -177.202 -52.3207 -81.7697 104.1123 153.7723 -20.3456 40.7912 -133.3268 178.4289 -1.5123 0.2079 -179.7333 -178.3834 2.2894 -0.2013 -179.5284 -0.0319 179.7472 179.9092 -0.3116 0.0195 -179.4451 179.3533 -0.1113 177.7437 -0.1521 -2.0351 -179.9309 -177.7363 0.1584 1.7256 179.6203 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 199 210 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 35 35 35 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= 11325 NPrTT= 57062 LenC2= 9959 LenP2D= 31680. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 5.50D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00144 0.00293 0.00571 0.00956 0.01451 0.01560 0.01610 0.01750 0.01833 0.01843 0.01852 0.01863 0.01929 0.02014 0.02035 0.02102 0.02111 0.02160 0.02170 0.03211 0.04206 0.04383 0.04961 0.05251 0.05480 0.05598 0.05831 0.06161 0.06392 0.06713 0.08525 0.08574 0.08801 0.08918 0.08998 0.09261 0.09390 0.10778 0.11544 0.11987 0.12352 0.13153 0.13786 0.15812 0.15988 0.15998 0.16001 0.16001 0.16005 0.16762 0.16947 0.17880 0.19311 0.21532 0.22022 0.22887 0.23501 0.24577 0.24934 0.24998 0.25650 0.26622 0.27433 0.27851 0.29498 0.31086 0.31815 0.32087 0.32148 0.32299 0.32346 0.32455 0.32483 0.32835 0.33093 0.33272 0.33318 0.33564 0.33762 0.34017 0.34685 0.35269 0.35444 0.37896 0.38810 0.40355 0.41051 0.43802 0.43904 0.44288 0.46081 0.46827 0.47083 0.47556 0.48589 0.55287 0.60443 0.91816 0.93134 RFO step: Lambda=-3.65962691D-08. 1 2 0.00121149 0.00000076 0.00000034 0.00000022 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 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 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 3.09744 3.09653 3.76598 3.53249 2.78323 2.78393 2.41734 2.80280 2.80211 2.61358 2.62523 1.92002 1.92005 2.91402 2.09286 2.08290 2.92444 2.08039 2.09415 2.08287 2.09721 2.09361 2.08267 2.86087 2.07772 2.07594 2.65798 2.66217 2.65570 2.06968 2.65505 2.06858 2.70052 2.07119 2.70230 2.07096 2.09463 1.86624 1.91934 1.85143 1.88062 1.83370 1.91310 1.98012 2.07680 2.21659 2.11144 2.11042 2.06122 1.91626 1.89553 1.88462 1.90946 1.94522 1.91200 1.91637 1.94070 1.89591 1.89853 1.91220 1.89994 1.92989 1.84464 1.91869 1.93378 1.91776 1.91798 1.93425 1.93213 1.84330 1.90145 1.92731 1.92519 1.92246 1.78520 1.80126 2.05999 1.91488 1.95792 2.13868 2.08104 2.06346 2.04990 2.08679 2.14603 2.06766 2.09164 2.12385 2.06369 2.11387 2.10546 2.10309 2.08946 2.09063 2.10610 2.08600 2.09109 2.10308 2.10032 2.07978 -0.39666 1.80789 -2.44002 -2.65143 -0.44688 1.58840 1.64271 -2.43593 -0.40065 -2.24792 0.86158 0.06403 -3.10965 2.03254 -1.14114 -1.06017 3.12934 1.06039 1.05163 -1.06026 3.13911 -0.94016 1.14700 -3.06422 2.06281 -2.13322 -0.06125 0.92976 3.03174 -1.16104 -2.05991 0.04207 2.13248 -0.00477 3.13208 2.97742 -0.16892 0.00920 -3.13382 3.13467 -0.00836 0.99189 3.03120 -1.12922 -1.08673 0.95258 3.07535 3.07928 -1.16459 0.95818 -0.97400 1.15593 -3.01036 -3.10134 -0.97141 1.14548 1.10683 -3.04642 -0.92953 -1.61596 1.53022 2.62734 -0.50966 0.35541 -2.78160 3.10552 -0.02828 -0.00280 -3.13661 -3.10961 0.05113 -0.00196 -3.12441 0.00255 -3.13734 3.13621 -0.00368 0.00698 -3.13174 3.12952 -0.00920 -3.14068 0.00233 -0.00079 -3.14097 3.13578 -0.00722 -0.00869 3.13150 0.00002 0.00003 0.00001 -0.00001 0.00000 -0.00003 -0.00001 0.00001 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00003 0.00000 0.00000 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00004 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00004 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00002 0.00003 0.00000 -0.00001 0.00001 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00012 0.00013 0.00012 0.00014 0.00000 -0.00002 -0.00003 -0.00001 0.00004 0.00006 0.00004 0.00002 0.00002 0.00004 0.00000 -0.00001 0.00004 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00004 -0.00001 0.00000 -0.00001 0.00003 -0.00001 0.00003 0.00000 0.00001 0.00000 0.00000 0.00001 0.00002 -0.00004 -0.00010 0.00006 0.00002 0.00005 0.00002 0.00005 -0.00009 0.00003 0.00000 0.00000 0.00000 -0.00006 0.00003 -0.00004 -0.00007 0.00009 0.00004 -0.00003 0.00004 0.00000 0.00004 0.00001 -0.00005 -0.00007 0.00004 0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00005 -0.00005 -0.00001 0.00002 -0.00032 0.00000 0.00007 0.00026 -0.00005 0.00001 -0.00003 -0.00005 0.00008 -0.00007 -0.00004 0.00011 -0.00006 0.00001 0.00004 -0.00007 -0.00003 0.00010 -0.00002 0.00004 -0.00002 -0.00001 0.00003 -0.00002 -0.00003 -0.00002 0.00005 0.00053 0.00066 0.00069 0.00049 0.00063 0.00066 0.00042 0.00056 0.00058 -0.00010 -0.00016 -0.00013 -0.00020 -0.00004 -0.00010 -0.00014 -0.00014 -0.00018 0.00006 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0.00001 0.00003 0.00009 -0.00001 0.00000 -0.00011 -0.00001 0.00002 -0.00003 -0.00001 -0.00001 -0.00005 0.00010 0.00006 0.00005 0.00000 0.00003 -0.00002 -0.00005 0.00001 -0.00001 0.00005 0.00009 0.00010 0.00026 0.00003 0.00000 -0.00008 -0.00004 0.00000 -0.00004 0.00004 0.00003 0.00002 0.00002 0.00008 -0.00001 -0.00003 0.00012 0.00001 -0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00006 -0.00002 0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00003 -0.00003 -0.00023 0.00007 0.00009 0.00009 -0.00006 0.00005 -0.00004 -0.00001 -0.00001 0.00001 0.00002 -0.00008 0.00007 -0.00004 -0.00006 0.00012 0.00000 -0.00001 0.00001 -0.00010 0.00013 0.00005 -0.00009 -0.00006 -0.00002 0.00007 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00004 -0.00043 -0.00006 0.00020 0.00037 -0.00007 -0.00005 0.00010 -0.00012 0.00002 0.00002 -0.00009 0.00006 -0.00004 -0.00001 0.00005 -0.00004 -0.00009 0.00013 -0.00001 0.00004 -0.00003 0.00000 0.00003 -0.00003 -0.00002 -0.00001 0.00003 0.00152 0.00170 0.00170 0.00146 0.00164 0.00163 0.00129 0.00147 0.00146 -0.00034 -0.00049 -0.00041 -0.00056 -0.00025 -0.00040 -0.00024 -0.00019 -0.00023 0.00010 0.00011 0.00008 -0.00003 -0.00011 -0.00010 0.00002 -0.00006 -0.00005 -0.00010 0.00007 -0.00010 -0.00015 0.00001 -0.00015 -0.00005 0.00014 0.00001 0.00020 -0.00059 -0.00049 0.00045 0.00055 0.00017 0.00011 0.00012 0.00017 0.00011 0.00012 0.00014 0.00008 0.00009 0.00007 0.00006 0.00010 -0.00002 -0.00003 0.00001 -0.00002 -0.00003 0.00001 0.00001 -0.00018 0.00017 -0.00002 -0.00003 -0.00021 -0.00016 -0.00012 0.00000 0.00004 0.00017 0.00008 0.00000 -0.00008 -0.00002 0.00002 -0.00005 -0.00001 0.00000 -0.00007 0.00008 0.00000 0.00012 0.00003 0.00008 -0.00001 -0.00011 -0.00002 -0.00004 0.00006 3.09752 3.09663 3.76623 3.53252 2.78324 2.78385 2.41730 2.80280 2.80207 2.61362 2.62527 1.92004 1.92007 2.91410 2.09285 2.08287 2.92456 2.08040 2.09413 2.08286 2.09721 2.09363 2.08266 2.86094 2.07770 2.07594 2.65799 2.66218 2.65571 2.06967 2.65506 2.06859 2.70053 2.07120 2.70230 2.07097 2.09466 1.86622 1.91911 1.85150 1.88071 1.83378 1.91304 1.98017 2.07677 2.21658 2.11143 2.11042 2.06124 1.91618 1.89559 1.88458 1.90940 1.94534 1.91199 1.91637 1.94071 1.89582 1.89866 1.91226 1.89985 1.92983 1.84462 1.91877 1.93377 1.91776 1.91800 1.93426 1.93212 1.84328 1.90145 1.92730 1.92523 1.92203 1.78514 1.80145 2.06037 1.91481 1.95787 2.13877 2.08092 2.06348 2.04991 2.08670 2.14609 2.06763 2.09163 2.12390 2.06365 2.11378 2.10560 2.10308 2.08950 2.09060 2.10610 2.08602 2.09106 2.10306 2.10032 2.07981 -0.39514 1.80959 -2.43833 -2.64997 -0.44524 1.59003 1.64400 -2.43446 -0.39919 -2.24827 0.86109 0.06362 -3.11021 2.03229 -1.14154 -1.06041 3.12916 1.06016 1.05173 -1.06016 3.13919 -0.94019 1.14689 -3.06432 2.06283 -2.13328 -0.06129 0.92966 3.03180 -1.16113 -2.06006 0.04208 2.13233 -0.00482 3.13222 2.97744 -0.16871 0.00862 -3.13431 3.13512 -0.00781 0.99206 3.03131 -1.12910 -1.08655 0.95269 3.07547 3.07943 -1.16451 0.95827 -0.97393 1.15599 -3.01027 -3.10136 -0.97144 1.14549 1.10681 -3.04645 -0.92952 -1.61595 1.53004 2.62751 -0.50968 0.35538 -2.78181 3.10536 -0.02841 -0.00280 -3.13658 -3.10945 0.05121 -0.00196 -3.12448 0.00253 -3.13732 3.13616 -0.00370 0.00699 -3.13182 3.12961 -0.00920 -3.14056 0.00235 -0.00071 -3.14098 3.13567 -0.00724 -0.00872 3.13155 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000009 0.006189 0.001211 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.219827e-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 1 1 1 1 2 2 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 14 14 15 15 16 16 17 17 18 18 4 5 12 14 10 11 13 8 9 13 19 34 35 10 20 21 11 22 23 24 25 26 27 13 28 29 15 16 17 30 18 31 19 32 19 33 1.6391 1.6386 1.9929 1.8693 1.4728 1.4732 1.2792 1.4832 1.4828 1.383 1.3892 1.016 1.016 1.542 1.1075 1.1022 1.5475 1.1009 1.1082 1.1022 1.1098 1.1079 1.1021 1.5139 1.0995 1.0985 1.4065 1.4088 1.4053 1.0952 1.405 1.0946 1.4291 1.096 1.43 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 5 5 12 10 8 8 9 19 19 34 6 6 6 10 10 20 6 6 6 11 11 22 2 2 2 8 8 24 2 2 2 9 9 26 1 1 1 13 13 28 3 3 6 1 1 15 14 14 17 14 14 18 15 15 19 16 16 19 7 7 17 1 1 1 1 1 1 2 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 5 12 14 12 14 14 11 9 13 13 34 35 35 10 20 21 20 21 21 11 22 23 22 23 23 8 24 25 24 25 25 9 26 27 26 27 27 13 28 29 28 29 29 6 12 12 15 16 16 17 30 30 18 31 31 19 32 32 19 33 33 17 18 18 120.0135 106.9279 109.9703 106.0789 107.7516 105.0631 109.6126 113.4523 118.9921 127.0014 120.9765 120.9179 118.0994 109.7935 108.6056 107.9807 109.4041 111.453 109.5493 109.8001 111.1941 108.6278 108.778 109.5611 108.8584 110.5745 105.69 109.9331 110.7974 109.8794 109.8923 110.8246 110.703 105.6133 108.9451 110.4267 110.3052 110.1486 102.2843 103.2044 118.0289 109.7145 112.1807 122.5372 119.2348 118.2274 117.4504 119.5643 122.9582 118.4684 119.8423 121.6877 118.2406 121.116 120.6342 120.4981 119.7173 119.7846 120.6707 119.5187 119.8104 120.4978 120.3396 119.1626 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 5 5 5 14 14 14 4 4 5 5 12 12 11 11 11 10 10 10 9 9 9 13 13 13 8 8 8 13 13 13 8 8 9 9 34 34 35 35 6 6 6 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 1 1 28 28 29 29 1 1 16 16 1 1 15 15 14 14 30 30 14 14 31 31 15 15 32 32 16 16 33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 10 10 10 11 11 11 8 8 8 8 8 8 9 9 9 9 9 9 13 13 13 13 19 19 19 19 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 13 28 29 13 28 29 13 28 29 15 16 15 16 15 16 8 24 25 9 26 27 10 20 21 10 20 21 11 22 23 11 22 23 3 12 3 12 17 18 17 18 2 24 25 2 24 25 2 24 25 2 26 27 2 26 27 2 26 27 3 6 3 6 3 6 17 30 17 30 18 31 18 31 19 32 19 32 19 33 19 33 7 18 7 18 7 17 7 -22.7271 103.5842 -139.803 -151.9155 -25.6041 91.0087 94.1202 -139.5684 -22.9556 -128.7965 49.3649 3.6688 -178.1698 116.4562 -65.3824 -60.7432 179.2982 60.7556 60.2542 -60.7486 179.858 -53.8672 65.7181 -175.5667 118.1904 -122.2243 -3.5091 53.2713 173.7056 -66.5224 -118.0242 2.4102 122.1821 -0.2731 179.4549 170.5939 -9.6782 0.5273 -179.5545 179.6031 -0.4787 56.831 173.6747 -64.6996 -62.265 54.5788 176.2045 176.43 -66.7263 54.8995 -55.8061 66.2301 -172.4811 -177.6937 -55.6576 65.6312 63.4168 -174.5471 -53.2583 -92.5877 87.6751 150.5355 -29.2016 20.3634 -159.3738 177.9333 -1.6205 -0.1607 -179.7146 -178.1678 2.9293 -0.1124 -179.0153 0.1462 -179.7562 179.6914 -0.211 0.4 -179.4357 179.3085 -0.5273 -179.9476 0.1333 -0.0452 -179.9643 179.667 -0.4138 -0.4978 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 268.20439999999985 AuxInfo=1/0/N:17,18,15,16,8,9,10,11,12,19,14,13,7,6,3,4,5,2,1/E:(1,2)(3,4)(5,6)(7,8)(16,17)/CRV:1.3,2.3,3.3,4.3,10.3,11.3,12.3,15.1,16.1,17.1/rA:35SOO1O1O1NNCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s1;s1;;;s6;s6;s2s8;s2s9;s1;s3s6s12;s1;s14;s14;s15;s16;s7s17s18;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s16;s17;s18;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.128929 0.000000 3.332034 4.528427 0.000000 1.456724 4.052956 3.429165 0.000000 1.456604 5.983852 4.639119 2.494467 0.000000 3.648009 2.852987 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3.329414 2.184336 3.715770 3.268433 6.387015 7.456637 6.778422 8.729081 8.157400 9.055926 2.604797 3.767442 1.796856 0.000000 6.307413 2.064482 4.618369 5.187150 7.539307 3.435116 10.639489 2.190820 3.879163 1.102209 3.335967 5.784250 4.449261 7.374587 8.742582 7.036495 9.700970 8.201812 9.477851 2.490247 2.595778 4.904539 4.127667 0.000000 4.760411 2.124937 3.705052 3.502623 6.077915 2.767007 9.047034 2.184804 3.288032 1.109797 2.664919 4.647844 3.477227 5.742768 7.093057 5.444421 8.040889 6.637315 7.859665 3.096446 2.510878 4.062621 3.998509 1.810782 0.000000 3.628256 2.133475 4.444144 2.373490 4.418076 2.769799 9.087979 3.294563 2.176142 2.675747 1.107891 3.984909 3.550772 5.174370 6.290133 5.497098 7.499856 6.850798 7.759299 3.990808 4.074841 2.463136 3.091513 3.661469 2.451167 0.000000 4.885666 2.063707 5.608542 3.973286 5.255397 3.434654 10.705470 3.868901 2.190897 3.335141 1.102101 4.884510 4.545539 6.636092 7.647392 7.110597 8.950625 8.497946 9.345025 4.096466 4.899610 2.548161 2.484268 4.116809 3.652938 1.813692 0.000000 2.472402 5.151216 3.335443 3.422897 2.787149 2.751335 7.744008 4.211358 2.773986 5.118028 4.063833 1.099483 2.250589 3.837037 4.636560 4.558774 5.886037 5.821931 6.408681 4.626904 4.584413 2.067946 3.289386 6.147749 5.161167 4.092806 4.603117 0.000000 2.485655 6.090774 2.539148 3.683583 3.310505 3.370133 6.257806 4.600525 4.058963 5.628835 5.219404 1.098539 2.149590 2.880557 3.739675 3.290237 4.723084 4.372376 5.003087 5.195751 4.536280 3.618347 4.690678 6.589978 5.462033 5.026780 5.982418 1.824179 0.000000 2.901402 8.267113 5.840484 4.184995 2.502946 6.405012 4.631387 7.684261 6.537041 8.097092 7.064267 4.244110 5.452056 2.170484 1.095225 3.454386 2.188948 3.934109 3.464349 8.505966 7.744806 5.712951 7.426460 9.146425 7.519001 6.369121 7.545054 4.553232 4.014465 0.000000 2.978189 6.128660 2.689639 3.093197 4.513954 4.246871 4.619510 4.846623 5.234111 5.253934 5.615449 3.358863 3.183536 2.185559 3.462424 1.094645 3.937836 2.177063 3.459004 5.860663 4.419152 5.150741 6.198334 6.049495 4.521238 4.942737 6.584710 4.425195 3.252984 4.350645 0.000000 4.978424 10.221817 7.076029 6.053711 4.996288 8.251598 2.689778 9.356327 8.678900 9.793326 9.181370 6.112820 7.100884 3.413003 2.168718 3.939352 1.096025 3.459831 2.190783 10.254023 9.162339 7.984527 9.602998 10.753209 9.081809 8.403492 9.790586 6.659139 5.574844 2.524049 5.033860 0.000000 5.008048 8.558766 4.789416 5.337176 6.241203 6.690717 2.688015 7.182322 7.722273 7.584436 8.095838 5.516526 5.528651 3.411282 3.935227 2.166169 3.459727 1.095905 2.191811 8.167002 6.566442 7.572392 8.665474 8.251928 6.782441 7.358176 9.048838 6.555721 5.038313 5.029970 2.502776 4.367868 0.000000 6.635291 11.423723 7.790100 7.454770 7.092654 9.436650 1.016033 10.287781 10.157422 10.721876 10.614374 7.545821 8.195891 4.793954 4.058765 4.558874 2.661907 3.372327 2.101234 11.237021 9.849858 9.654174 11.106760 11.543084 9.921638 9.801047 11.376570 8.315633 6.885401 4.795425 5.517103 2.471212 3.701607 0.000000 6.641800 10.861865 7.059698 7.230173 7.473522 8.927887 1.016047 9.563085 9.842083 9.979605 10.253044 7.358491 7.695599 4.791331 4.556229 4.055515 3.372514 2.658435 2.100656 10.530437 8.983077 9.518420 10.792524 10.687503 9.156164 9.456800 11.125951 8.281062 6.717168 5.525307 4.775733 3.703200 2.466704 1.742739 0.000000 0.7515212 0.1730921 0.1575396 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= 223 223 223 223 223 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 11325 NPrTT= 57062 LenC2= 9814 LenP2D= 30913. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 6.19D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 222 222 222 222 222 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1273.32394130873 -1273.21075502378 0.113186284949 -1273.73593489053 -0.525179866750 -1273.79078133203 -0.054846441505 -1273.90094109546 -0.110159763423 -1273.91927705197 -0.018335956515 -1273.92124528132 -0.001968229345 -1273.92179403853 -0.000548757217 -1273.92182165587 -0.000027617339 -1273.92182328064 -0.000001624774 -1273.92173313790 0.000090142743 -1273.92173346879 -0.000000330891 -1273.92173334842 0.000000120378 -1273.92173354357 -0.000000195156 -1273.92173355058 -0.000000007005 -1273.92173355117 -0.000000000593 -1273.92173355121 -0.000000000039 -1273.92173355117 0.000000000040 -1273.92173355 18 1.270705202859e+03 -6.356470138630e+03 2.129936721703e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206055. IVT= 180080 IEndB= 180080 NGot= 939524096 MDV= 586481122 LenX= 586481122 LenY= 586427781 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.82563698e+00 5.10003152e-01 -1.26941889e+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 16 8 8 8 8 7 7 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 -0.030891537 0.023658978 -0.097245845 0.018847832 0.006246484 0.008649213 -0.036980726 0.052009550 -0.025659140 0.087876315 0.115602543 0.109488784 -0.020409905 -0.173702494 0.051792334 -0.007318814 -0.001145256 0.014840172 0.004748250 -0.000386942 0.004219808 -0.000305006 0.004807587 -0.016052582 0.004503129 -0.010011637 -0.004755795 0.003128782 0.005523368 -0.000164396 -0.001480111 -0.004583604 0.009385524 0.030087650 -0.019477163 -0.062520747 0.045249764 -0.028606916 0.007772299 -0.065167796 0.024565490 -0.014385791 0.006778969 -0.018971827 0.006521430 0.017713465 0.011467921 -0.000009779 -0.001134002 0.007475152 -0.002075821 -0.004254757 -0.003120690 0.001214202 -0.012376112 0.002290755 -0.005553665 -0.002125473 0.000005320 0.004234111 0.002003281 -0.007148918 0.005025179 0.001574243 0.005267428 0.000939634 -0.003599746 0.001685856 0.003440080 -0.004947502 0.003173115 -0.005606184 -0.004613592 0.001753132 -0.002946161 0.001815373 -0.005334752 -0.004221808 -0.003311671 -0.006532949 -0.001417011 -0.005530379 0.003457916 0.010480505 -0.002478218 0.006412283 0.009150515 0.001517561 0.002078074 -0.000888406 -0.003921482 -0.003132789 0.000582227 -0.005454045 -0.003340627 0.000823740 -0.001086314 0.005336646 -0.002199431 -0.008727856 -0.008130570 0.001906669 0.000270431 0.010809540 -0.004763864 0.173702494 0.030675277 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1274.00929674959 -1274.00931747212 -0.000020722528 -1274.00931399600 0.000003476115 -1274.00931777102 -0.000003775018 -1274.00931782484 -0.000000053822 -1274.00931783505 -0.000000010207 -1274.00931783791 -0.000000002856 -1274.00931783815 -0.000000000239 -1274.00931783819 -0.000000000041 -1274.00931783816 0.000000000027 -1274.00931784 10 1.268835834836e+03 -6.229156737743e+03 2.067771801727e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206055. IVT= 180080 IEndB= 180080 NGot= 939524096 MDV= 586481122 LenX= 586481122 LenY= 586427781 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= 26565 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 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 -88.284328 -18.762451 -18.755805 -18.755074 -18.738900 -14.046689 -14.031400 -10.013172 -9.977134 -9.952961 -9.947249 -9.946430 -9.944473 -9.939201 -9.935585 -9.931198 -9.931139 -9.923235 -9.922786 -7.876370 -5.896256 -5.894402 -5.893347 -0.960302 -0.951928 -0.934996 -0.866863 -0.865264 -0.861429 -0.791494 -0.726755 -0.710672 -0.699893 -0.694617 -0.658567 -0.620317 -0.597682 -0.581954 -0.561772 -0.549312 -0.500582 -0.498640 -0.496066 -0.479157 -0.460395 -0.437076 -0.433404 -0.427245 -0.424120 -0.415081 -0.412182 -0.405246 -0.397543 -0.393424 -0.386969 -0.374724 -0.364398 -0.362710 -0.359083 -0.354077 -0.334483 -0.329655 -0.324516 -0.318919 -0.299807 -0.266445 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O 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 H 1S 2S 21 H 1S 2S 22 H 1S 2S 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 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 1 S 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|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 0.74103 1.22738 0.97781 1.00528 1.13177 0.62080 1.79774 1.79631 1.79721 0.20949 0.20817 0.20975 0.70454 0.70150 0.69541 0.52018 0.29750 0.48234 1.13243 0.85935 0.95035 0.90109 1.14764 1.01064 1.24197 0.37513 0.20917 0.41675 1.13252 0.85920 0.96987 0.87017 1.20481 1.12389 1.04554 0.41355 0.31855 0.35844 1.13285 0.85896 0.97408 1.02404 1.15700 1.02217 1.08551 0.45910 0.40754 0.42884 1.13286 0.85892 0.97763 1.01623 1.23737 0.82987 1.19441 0.51321 0.30345 0.49263 1.15923 0.83106 0.82548 0.68859 0.99174 0.99103 1.08483 0.08869 0.13840 0.31544 1.15902 0.83141 0.81158 0.75821 0.95686 1.00794 1.19180 0.19341 0.25800 0.52006 1.17429 0.81421 0.73487 0.62252 0.91665 0.81612 0.91623 0.16598 0.10254 0.10641 1.17431 0.81422 0.73646 0.63042 0.92225 0.86499 0.85468 0.15471 0.12031 0.09102 1.17441 0.81418 0.74635 0.60483 0.91204 0.84239 0.83354 0.18549 0.11155 0.07479 1.17440 0.81416 0.74583 0.61753 0.91386 0.78213 0.89434 0.17888 0.08338 0.10592 1.17440 0.81396 0.72526 0.81272 0.90471 0.92615 0.79811 0.26661 0.17628 0.16733 1.17451 0.81421 0.78814 0.21956 0.83528 0.87181 0.78663 0.01704 0.04716 0.13331 1.17438 0.81398 0.74154 0.57871 0.79046 0.91937 0.88519 -0.03395 0.00833 0.21887 1.17440 0.81406 0.75574 0.54761 0.90176 0.94121 0.76722 -0.05518 0.19345 0.21846 1.17440 0.81404 0.75787 0.53261 0.94910 0.89878 0.76167 0.06856 0.02772 0.17423 1.17431 0.81417 0.74548 0.53717 0.92253 0.88808 0.82276 0.17585 0.07058 0.23999 1.17432 0.81416 0.74613 0.54210 0.89725 0.91022 0.82527 0.07391 0.16182 0.25679 1.17447 0.81412 0.77322 0.30759 0.84785 0.91915 0.78117 -0.09184 -0.17879 0.13784 0.51121 0.25944 0.50371 0.23455 0.51451 0.25489 0.51174 0.25735 0.51503 0.26435 0.51111 0.27190 0.50617 0.23444 0.51512 0.26671 0.50499 0.18909 0.50196 0.18131 0.50579 0.20206 0.50663 0.20614 0.51347 0.25540 0.51327 0.25406 0.49403 0.19160 0.49389 0.19079 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 S O O O O N N 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 0.875804 -0.244523 -0.296538 -0.550086 -0.556576 -0.114502 -0.688298 -0.369823 -0.363363 -0.299569 -0.310427 -0.765515 0.312354 -0.096882 -0.258718 -0.158983 -0.390927 -0.401968 0.515216 0.229355 0.261746 0.230600 0.230915 0.220620 0.216995 0.259390 0.218169 0.305923 0.316733 0.292150 0.287231 0.231128 0.232677 0.314372 0.315319 0.00000 -1.93422443e+00 3.16257229e-01 -1.32045686e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.9163 0.8038 -3.3563 6.0067 -77.7130 -119.2626 -133.5203 -6.1158 -2.3234 4.1890 32.4523 -9.0973 -23.3550 -6.1158 -2.3234 4.1890 -335.0167 238.1173 -22.0775 -9.7616 47.3818 -65.9659 -9.0472 63.0742 -29.6665 4.8969 -5477.5940 -1532.4856 -841.6063 -364.1410 -206.3507 -258.8140 205.6301 -160.1550 164.8790 -1178.4650 -1378.8271 -388.2530 -95.6624 -46.3078 -128.1438 0 -1274.0093178 7.07E-9 1.491E-5 24.1274622,-6.7636149,-17.3638473,-4.5469799,-1.7274251,3.1144305 C01 [X(C12H16N2O4S1)] -1.9342244 0.3162572 -1.3204569 @ -0.000018496 0.000004178 -0.000024072 -0.000000305 -0.000015745 0.000006715 -0.000010406 -0.000018986 0.000008051 -0.000000243 0.000027307 0.000004179 0.000003597 -0.000022977 0.000016272 0.000022377 -0.000021528 0.000027682 -0.000002745 0.000004892 0.000028313 -0.000006587 0.000000916 -0.000031317 -0.000012261 -0.000006786 -0.000012593 -0.000007041 0.000004744 0.000025071 0.000023459 0.000047949 0.000017868 0.000009091 -0.000025966 0.000004635 0.000005816 0.000066810 -0.000013651 0.000035443 -0.000004227 0.000014708 -0.000022803 -0.000013010 0.000001670 -0.000015738 0.000022073 -0.000004973 0.000014055 -0.000001900 0.000001886 0.000005542 -0.000015624 0.000002662 0.000002877 -0.000007555 -0.000013142 -0.000000952 0.000009508 -0.000000392 0.000004006 -0.000005507 -0.000005764 0.000007591 -0.000000852 -0.000002964 -0.000010408 0.000004190 -0.000005025 -0.000002875 0.000001682 -0.000001362 -0.000003536 0.000006308 -0.000003155 -0.000003412 0.000007569 0.000002640 0.000001983 0.000007028 0.000001977 -0.000025933 -0.000014851 0.000000896 0.000012806 -0.000008093 -0.000017259 0.000006734 -0.000000270 0.000001171 0.000005911 -0.000008660 0.000000401 -0.000005512 -0.000005730 0.000000685 -0.000004710 0.000001263 -0.000005036 -0.000006762 -0.000018509 -0.000009770 -0.000000557 0.000000361 -0.000017005 268.20439999999985 AuxInfo=1/0/N:17,18,15,16,8,9,10,11,12,19,14,13,7,6,3,4,5,2,1/E:(1,2)(3,4)(5,6)(7,8)(16,17)/CRV:1.3,2.3,3.3,4.3,10.3,11.3,12.3,15.1,16.1,17.1/rA:35SOO1O1O1NNCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s1;s1;;;s6;s6;s2s8;s2s9;s1;s3s6s12;s1;s14;s14;s15;s16;s7s17s18;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s16;s17;s18;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000285204 EM64L-G09RevD.01 27-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C12H16N2O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 268.20439999999985 0 1 AuxInfo=1/0/N:17,18,15,16,8,9,10,11,12,19,14,13,7,6,3,4,5,2,1/E:(1,2)(3,4)(5,6)(7,8)(16,17)/CRV:1.3,2.3,3.3,4.3,10.3,11.3,12.3,15.1,16.1,17.1/rA:35SOO1O1O1NNCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s1;s1;;;s6;s6;s2s8;s2s9;s1;s3s6s12;s1;s14;s14;s15;s16;s7s17s18;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s16;s17;s18;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29498.inp" -scrdir="/scratch/" chk=000285204-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 000285204 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 32 16 16 16 16 14 14 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000172 0.000051 0.118980 0.029064 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.231247e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1618.5397810559 230 532 230 75 75 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 35 35 35 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 0 268.20439999999985 AuxInfo=1/0/N:17,18,15,16,8,9,10,11,12,19,14,13,7,6,3,4,5,2,1/E:(1,2)(3,4)(5,6)(7,8)(16,17)/CRV:1.3,2.3,3.3,4.3,10.3,11.3,12.3,15.1,16.1,17.1/rA:35SOO1O1O1NNCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s1;s1;;;s6;s6;s2s8;s2s9;s1;s3s6s12;s1;s14;s14;s15;s16;s7s17s18;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s16;s17;s18;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.394931 0.000000 3.593912 4.848612 0.000000 1.639093 4.273900 3.721142 0.000000 1.638613 6.289472 5.030380 2.838770 0.000000 3.598399 2.882089 2.335011 3.285381 4.687767 0.000000 6.058715 10.622268 6.927023 6.783634 6.724572 8.649137 0.000000 4.868899 2.478575 2.798519 4.243699 6.085489 1.483178 9.423076 0.000000 3.741581 2.487205 3.723880 3.347004 4.394402 1.482815 9.450129 2.479742 0.000000 5.235968 1.472822 3.874079 4.151056 6.439615 2.475207 9.852270 1.542032 2.892165 0.000000 4.253987 1.473192 4.576935 3.271162 4.936665 2.479571 9.891089 2.889276 1.547547 2.407507 0.000000 1.992869 5.083022 2.412448 2.925809 2.909543 2.487039 6.895068 3.855374 3.002729 4.768107 4.140328 0.000000 2.888238 4.142393 1.279201 3.052424 4.154246 1.383045 7.411750 2.470044 2.565157 3.519430 3.593536 1.513910 0.000000 1.869311 6.855638 3.950880 2.876430 2.836756 4.896551 4.190272 5.972769 5.408744 6.395023 5.900833 3.066290 3.827251 0.000000 2.810116 8.097218 5.254746 3.976403 3.034742 6.153865 3.728971 7.315108 6.517184 7.741444 7.028605 4.076324 5.085713 1.406540 0.000000 2.842108 6.918994 3.506957 3.343150 4.140958 4.970022 3.729477 5.760582 5.798123 6.180204 6.227199 3.569431 3.829722 1.408760 2.473644 0.000000 4.123917 9.252077 6.035925 5.141598 4.433152 7.271922 2.446870 8.323706 7.783233 8.759184 8.276287 5.232401 6.110693 2.416147 1.405335 2.843332 0.000000 4.144147 8.243918 4.597352 4.670867 5.248859 6.302990 2.445756 6.999918 7.192332 7.419653 7.609392 4.845780 5.113530 2.414893 2.839348 1.404991 2.465493 0.000000 4.669628 9.334414 5.776135 5.442496 5.385091 7.353185 1.389215 8.203826 8.093763 8.635419 8.547611 5.568022 6.139140 2.801061 2.460818 2.463453 1.429053 1.429993 0.000000 5.703740 2.746794 3.573681 5.189607 6.772160 2.115304 10.384164 1.107491 2.768855 2.176960 3.311647 4.471141 3.194321 6.897970 8.201059 6.748023 9.242366 7.983568 9.163765 0.000000 5.083065 3.441277 2.283111 4.557348 6.459400 2.103336 8.941112 1.102224 3.408619 2.199096 3.867366 4.010384 2.499941 5.862334 7.236652 5.411804 8.100052 6.525085 7.807286 1.805096 0.000000 3.092382 3.425531 3.982989 3.042063 3.436113 2.142672 9.026740 3.433321 1.100894 3.866829 2.168803 2.549047 2.714676 4.880728 5.833700 5.516517 7.165144 6.908537 7.646873 3.785388 4.230626 0.000000 4.724014 2.768465 4.367635 4.449766 5.217236 2.115785 10.405237 2.776028 1.108176 3.329413 2.184337 3.715770 3.268433 6.387016 7.456637 6.778423 8.729081 8.157400 9.055926 2.604796 3.767442 1.796857 0.000000 6.307413 2.064483 4.618369 5.187150 7.539306 3.435116 10.639490 2.190820 3.879163 1.102210 3.335967 5.784250 4.449261 7.374587 8.742582 7.036496 9.700970 8.201813 9.477851 2.490248 2.595779 4.904539 4.127667 0.000000 4.760411 2.124937 3.705052 3.502623 6.077915 2.767008 9.047034 2.184804 3.288033 1.109798 2.664919 4.647844 3.477227 5.742768 7.093057 5.444421 8.040888 6.637316 7.859665 3.096446 2.510879 4.062621 3.998509 1.810782 0.000000 3.628256 2.133475 4.444144 2.373491 4.418076 2.769799 9.087980 3.294562 2.176142 2.675746 1.107890 3.984909 3.550772 5.174370 6.290133 5.497098 7.499856 6.850798 7.759299 3.990807 4.074841 2.463135 3.091513 3.661469 2.451166 0.000000 4.885666 2.063707 5.608542 3.973286 5.255396 3.434654 10.705471 3.868900 2.190897 3.335141 1.102101 4.884510 4.545539 6.636091 7.647391 7.110597 8.950624 8.497946 9.345025 4.096465 4.899610 2.548160 2.484268 4.116809 3.652938 1.813692 0.000000 2.472402 5.151216 3.335444 3.422897 2.787149 2.751335 7.744009 4.211358 2.773986 5.118027 4.063834 1.099483 2.250589 3.837037 4.636560 4.558775 5.886037 5.821932 6.408681 4.626903 4.584413 2.067946 3.289386 6.147749 5.161167 4.092805 4.603116 0.000000 2.485655 6.090774 2.539148 3.683582 3.310505 3.370133 6.257806 4.600525 4.058963 5.628834 5.219405 1.098539 2.149590 2.880557 3.739675 3.290238 4.723083 4.372377 5.003087 5.195750 4.536280 3.618347 4.690678 6.589978 5.462033 5.026780 5.982418 1.824179 0.000000 2.901402 8.267113 5.840484 4.184994 2.502946 6.405012 4.631388 7.684261 6.537041 8.097092 7.064267 4.244109 5.452056 2.170484 1.095225 3.454387 2.188948 3.934109 3.464349 8.505965 7.744806 5.712951 7.426460 9.146425 7.519001 6.369121 7.545054 4.553232 4.014465 0.000000 2.978189 6.128660 2.689639 3.093197 4.513954 4.246871 4.619510 4.846624 5.234111 5.253934 5.615449 3.358863 3.183536 2.185559 3.462424 1.094645 3.937835 2.177063 3.459004 5.860663 4.419152 5.150741 6.198334 6.049494 4.521237 4.942737 6.584710 4.425195 3.252984 4.350645 0.000000 4.978425 10.221818 7.076030 6.053711 4.996288 8.251598 2.689779 9.356328 8.678901 9.793327 9.181371 6.112820 7.100885 3.413004 2.168719 3.939352 1.096026 3.459831 2.190784 10.254023 9.162339 7.984527 9.602998 10.753209 9.081809 8.403493 9.790587 6.659140 5.574845 2.524050 5.033860 0.000000 5.008049 8.558766 4.789417 5.337177 6.241204 6.690717 2.688016 7.182323 7.722273 7.584436 8.095839 5.516527 5.528652 3.411283 3.935228 2.166169 3.459727 1.095906 2.191811 8.167002 6.566442 7.572392 8.665475 8.251928 6.782441 7.358176 9.048839 6.555722 5.038314 5.029971 2.502777 4.367869 0.000000 6.635291 11.423724 7.790100 7.454770 7.092654 9.436650 1.016032 10.287781 10.157422 10.721876 10.614374 7.545821 8.195892 4.793955 4.058765 4.558874 2.661907 3.372326 2.101234 11.237020 9.849858 9.654174 11.106760 11.543084 9.921638 9.801047 11.376569 8.315633 6.885401 4.795425 5.517103 2.471212 3.701607 0.000000 6.641800 10.861865 7.059698 7.230173 7.473522 8.927887 1.016047 9.563085 9.842082 9.979605 10.253044 7.358491 7.695599 4.791331 4.556229 4.055514 3.372514 2.658434 2.100656 10.530436 8.983076 9.518420 10.792523 10.687502 9.156163 9.456800 11.125950 8.281062 6.717168 5.525308 4.775733 3.703201 2.466703 1.742740 0.000000 C12H16N2O4S 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 0 268.20439999999985 AuxInfo=1/0/N:17,18,15,16,8,9,10,11,12,19,14,13,7,6,3,4,5,2,1/E:(1,2)(3,4)(5,6)(7,8)(16,17)/CRV:1.3,2.3,3.3,4.3,10.3,11.3,12.3,15.1,16.1,17.1/rA:35SOO1O1O1NNCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s1;s1;;;s6;s6;s2s8;s2s9;s1;s3s6s12;s1;s14;s14;s15;s16;s7s17s18;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s16;s17;s18;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7515212 0.1730921 0.1575395 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= 11325 NPrTT= 57062 LenC2= 9814 LenP2D= 30913. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 6.19D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 221 221 221 221 221 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1273.35282830496 -1272.57077646544 0.782051839525 -1273.55541689459 -0.984640429153 -1273.80790099522 -0.252484100624 -1273.92447328087 -0.116572285659 -1273.99120662239 -0.066733341515 -1274.00275960750 -0.011552985115 -1274.00819087925 -0.005431271748 -1274.00916797474 -0.000977095483 -1274.00924428904 -0.000076314303 -1274.00925034534 -0.000006056298 -1274.00930853918 -0.000058193841 -1274.00930817505 0.000000364125 -1274.00930878714 -0.000000612086 -1274.00930889332 -0.000000106182 -1274.00930896896 -0.000000075639 -1274.00930897705 -0.000000008090 -1274.00930897757 -0.000000000516 -1274.00930897768 -0.000000000111 -1274.00930897773 -0.000000000057 -1274.00930897769 0.000000000047 -1274.00930898 21 1.268835777800e+03 -6.229156774319e+03 2.067771906486e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206435. IVT= 180460 IEndB= 180460 NGot= 402653184 MDV= 49609830 LenX= 49609830 LenY= 49556489 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= 26565 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 402652600 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359036419. 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.16D-14 1.00D-09 XBig12= 5.77D+02 1.02D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.16D-14 1.00D-09 XBig12= 2.41D+02 2.74D+00. 105 vectors produced by pass 2 Test12= 1.16D-14 1.00D-09 XBig12= 7.49D-01 1.13D-01. 105 vectors produced by pass 3 Test12= 1.16D-14 1.00D-09 XBig12= 3.96D-04 2.35D-03. 80 vectors produced by pass 4 Test12= 1.16D-14 1.00D-09 XBig12= 6.86D-08 2.19D-05. 10 vectors produced by pass 5 Test12= 1.16D-14 1.00D-09 XBig12= 4.92D-12 2.79D-07. 3 vectors produced by pass 6 Test12= 1.16D-14 1.00D-09 XBig12= 1.33D-15 3.35D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 513 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 191.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 277.049 11.554 179.656 -1.773 6.521 116.840 474.088 28.227 410.805 -24.957 21.508 233.859 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2549.500S 2018-03-27T12:32:36.000+02:00 -88.28432 -18.76244 -18.75580 -18.75505 -18.73890 -14.04668 -14.03140 -10.01317 -9.97714 -9.95297 -9.94725 -9.94643 -9.94447 -9.93920 -9.93558 -9.93121 -9.93115 -9.92325 -9.92280 -7.87636 -5.89625 -5.89439 -5.89334 -0.96030 -0.95193 -0.93499 -0.86686 -0.86527 -0.86143 -0.79150 -0.72676 -0.71067 -0.69989 -0.69462 -0.65857 -0.62032 -0.59768 -0.58196 -0.56177 -0.54931 -0.50059 -0.49864 -0.49607 -0.47916 -0.46040 -0.43708 -0.43341 -0.42725 -0.42412 -0.41508 -0.41218 -0.40525 -0.39754 -0.39343 -0.38697 -0.37472 -0.36441 -0.36271 -0.35909 -0.35408 -0.33448 -0.32966 -0.32452 -0.31892 -0.29981 -0.26644 -0.24878 -0.24422 -0.23522 -0.23037 -0.22964 -0.22702 -0.21106 -0.19936 -0.19436 -0.09229 -0.06319 -0.05610 -0.02465 -0.00773 0.00414 0.02698 0.04252 0.04863 0.08164 0.08661 0.08715 0.09103 0.09588 0.09809 0.10869 0.11588 0.12512 0.13338 0.14232 0.14758 0.14925 0.15404 0.15886 0.16314 0.16565 0.17376 0.18318 0.18767 0.20030 0.20267 0.20773 0.21654 0.22088 0.23366 0.24534 0.26044 0.26431 0.27448 0.28617 0.29020 0.29261 0.30494 0.30760 0.31818 0.32421 0.32725 0.33467 0.34306 0.34558 0.35133 0.35974 0.36326 0.37103 0.37498 0.38178 0.38715 0.39092 0.40015 0.40601 0.40803 0.42199 0.42519 0.43365 0.44341 0.45575 0.46398 0.47105 0.48336 0.49271 0.50453 0.51859 0.52412 0.55487 0.58567 0.59986 0.60122 0.61778 0.63472 0.64331 0.66103 0.67456 0.67666 0.70120 0.71014 0.72991 0.74426 0.75398 0.77706 0.79859 0.80482 0.80656 0.83966 0.85029 0.87353 0.88511 0.89116 0.89595 0.90442 0.91611 0.92913 0.95056 0.96242 0.96911 0.98409 1.00567 1.00690 1.02779 1.03459 1.03638 1.07266 1.09443 1.09538 1.11639 1.13277 1.15266 1.16672 1.18667 1.20415 1.21356 1.23194 1.25238 1.25547 1.32409 1.36245 1.38437 1.45383 1.46013 1.49972 1.57161 1.68963 1.70799 5.08865 5.14181 5.19525 7.41561 22.26197 22.39153 22.46263 22.51888 22.54275 22.55529 22.58921 22.59705 22.61671 22.63930 22.68796 22.75962 31.47000 31.48714 41.42393 41.46070 41.51916 41.55992 191.65952 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 S O O O O N N 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 0.875974 -0.244526 -0.296529 -0.550102 -0.556644 -0.114448 -0.688224 -0.369640 -0.363404 -0.299671 -0.310408 -0.765728 0.312264 -0.096873 -0.258622 -0.158986 -0.390767 -0.401971 0.515041 0.229312 0.261687 0.230635 0.230903 0.220639 0.217014 0.259373 0.218168 0.306005 0.316812 0.292120 0.287219 0.231058 0.232635 0.314370 0.315316 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 S O O O O N N C C C C C C C C C C C C 0.875974 -0.244526 -0.296529 -0.550102 -0.556644 -0.114448 -0.058538 0.121360 0.098134 0.137982 0.167134 -0.142912 0.312264 -0.096873 0.033498 0.128233 -0.159709 -0.169336 0.515041 0.00000 -1.95694430e+00 -1.03364387e+00 8.28283751e-01 2.77049274e+02 1.15536885e+01 1.79655596e+02 -1.77301157e+00 6.52084062e+00 1.16840432e+02 -15.7407 -6.0197 0.0007 0.0011 0.0019 4.2170 19.8361 23.0383 40.1092 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.3508 22.9058 39.8392 50.2580 80.7957 84.8553 111.3482 141.0993 154.3331 191.0324 202.0105 227.3206 271.4244 288.6970 313.2803 334.1336 351.1234 375.6821 394.6124 398.6091 406.9321 410.5001 411.7592 427.2319 439.6056 459.6846 488.6888 523.6879 565.1032 590.0834 603.8291 623.5301 693.7454 717.4131 725.1882 783.0723 799.5031 807.6257 812.9820 832.5645 834.1459 883.0141 917.5069 918.1402 944.0190 947.1578 969.6890 981.7099 1004.2843 1020.4645 1022.4749 1046.4581 1052.0324 1068.6323 1081.4343 1123.8047 1133.0280 1174.0520 1187.8208 1195.7355 1199.8232 1236.9750 1261.2447 1275.7863 1303.6653 1324.1138 1324.9064 1341.8878 1347.7919 1366.9999 1397.7701 1405.3900 1433.6476 1435.7209 1446.2135 1451.1395 1455.8211 1461.8371 1490.7652 1564.3622 1583.6513 1613.9783 1647.9350 2973.7549 2986.3554 2995.2521 2997.0404 3069.6151 3087.9196 3092.8362 3094.4853 3100.3396 3133.2858 3136.6287 3158.5680 3164.5969 3167.6223 3562.8877 3701.8516 4.9849 4.5993 5.4343 4.8610 5.6076 5.0612 6.3724 8.3469 6.1229 2.7336 9.1554 7.5582 6.3873 3.1529 2.7745 4.7395 6.4036 3.9043 5.2352 2.9059 1.0235 2.8526 2.8652 1.2686 2.7365 3.2284 5.1727 3.1482 4.1217 2.6372 5.4023 6.8834 3.4783 2.9435 5.2656 10.6737 4.2422 3.3877 1.4906 1.6676 1.7669 2.2742 2.0333 14.3915 2.7018 1.5203 1.3375 4.7754 2.4454 1.6066 1.6476 2.6278 2.5413 2.7834 1.4596 1.9342 1.2048 3.5470 1.1200 1.0823 1.1920 1.5586 1.4799 1.2090 1.3357 2.4293 1.2415 1.2152 1.3308 1.3073 5.5051 1.7869 3.3691 1.5163 1.1017 1.0855 1.1112 1.0935 2.8586 7.1405 7.2706 4.7423 1.2273 1.0663 1.0676 1.0618 1.0633 1.0575 1.0977 1.1001 1.1021 1.0964 1.0889 1.0893 1.0957 1.0970 1.1102 1.0452 1.1040 0.0010 0.0014 0.0051 0.0072 0.0216 0.0215 0.0465 0.0979 0.0859 0.0588 0.2201 0.2301 0.2772 0.1548 0.1604 0.3118 0.4652 0.3247 0.4803 0.2720 0.0999 0.2832 0.2862 0.1364 0.3116 0.4019 0.7278 0.5087 0.7755 0.5410 1.1605 1.5768 0.9863 0.8926 1.6316 3.8563 1.5976 1.3019 0.5805 0.6811 0.7243 1.0448 1.0085 7.1478 1.4186 0.8036 0.7410 2.7116 1.4531 0.9857 1.0148 1.6954 1.6572 1.8728 1.0057 1.4392 0.9113 2.8807 0.9310 0.9118 1.0111 1.4051 1.3870 1.1594 1.3375 2.5095 1.2840 1.2893 1.4243 1.4393 6.3370 2.0795 4.0799 1.8415 1.3576 1.3467 1.3876 1.3768 3.7431 10.2957 10.7434 7.2783 1.9638 5.5555 5.6099 5.6126 5.6270 5.8709 6.1670 6.2001 6.2179 6.2091 6.2983 6.3142 6.4404 6.4725 6.5633 7.8173 8.9137 1.7045 2.2176 3.9570 1.3020 4.2701 4.8662 0.1338 0.7930 1.8805 7.5202 2.1370 10.9943 6.0904 18.5011 7.8934 4.7914 5.4749 6.1317 22.0109 16.0112 0.2711 3.2021 12.4577 311.0157 1.9456 40.8389 33.9739 53.8820 26.1405 4.3129 20.9242 2.1675 6.1420 1.9418 3.5662 54.6689 19.6661 13.1163 5.8821 0.5103 75.7037 6.7366 2.7235 92.9913 15.6919 0.3377 0.3822 1.7732 9.1907 45.0704 49.8020 44.6874 63.2282 16.8069 19.9385 4.2538 15.1733 0.4466 58.9303 2.7260 1.6141 55.7615 50.5208 31.0723 12.6562 62.2461 1.4563 8.9171 5.9372 3.7748 6.0289 21.4271 11.5527 44.9474 31.0171 3.0606 25.7383 8.0276 91.4364 263.3127 10.4727 164.6882 273.1106 36.0205 33.6465 5.6598 78.4755 0.6421 44.4254 2.9254 29.6251 23.1882 13.6430 10.8635 8.7168 13.4408 0.4448 113.9367 25.3708 16 8 8 8 8 7 7 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 0.01 -0.08 -0.03 0.04 0.15 0.05 0.05 -0.09 -0.10 -0.01 -0.12 -0.03 0.07 -0.07 -0.06 0.02 -0.01 0.00 -0.09 0.11 0.06 0.06 0.03 -0.04 -0.02 0.02 0.08 0.08 0.12 -0.03 0.00 0.11 0.09 -0.03 -0.11 -0.02 0.02 -0.07 -0.04 -0.02 -0.02 0.00 0.01 0.05 -0.15 -0.07 -0.05 0.17 -0.01 0.09 -0.13 -0.09 0.00 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