Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/44377/Gau-3542028.inp" -scrdir="/scratch/44377/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 3542029. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 11-Mar-2025 ****************************************** %nprocshared=16 Will use up to 16 processors via shared memory. %mem=90gb ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT=(maxstep=10,maxcycles=50,VeryTight) int=ult rafine FREQ=(anharmonic,vibrot) ---------------------------------------------------------------------- 1/6=50,7=1,8=10,18=20,19=15,26=4,38=1,80=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/6=50,7=1,8=10,18=20,19=15,26=4,80=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/6=50,7=1,8=10,18=20,19=15,26=4,80=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------- 2-mercaptoethanol C1 -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0. 0. C -1.06557 1.07406 0.12115 S -2.77112 0.41211 -0.02041 H -2.77783 -0.27465 1.13517 H -0.95738 1.62353 1.05543 H -0.96927 1.78828 -0.69751 O 1.26754 0.65395 0.08598 H 1.33101 1.10543 0.93396 H -0.11057 -0.5253 -0.95451 H -0.11262 -0.73329 0.80792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5178 estimate D2E/DX2 ! ! R2 R(1,7) 1.4289 estimate D2E/DX2 ! ! R3 R(1,9) 1.0951 estimate D2E/DX2 ! ! R4 R(1,10) 1.0969 estimate D2E/DX2 ! ! R5 R(2,3) 1.835 estimate D2E/DX2 ! ! R6 R(2,5) 1.0893 estimate D2E/DX2 ! ! R7 R(2,6) 1.0907 estimate D2E/DX2 ! ! R8 R(3,4) 1.3443 estimate D2E/DX2 ! ! R9 R(7,8) 0.9628 estimate D2E/DX2 ! ! A1 A(2,1,7) 107.1042 estimate D2E/DX2 ! ! A2 A(2,1,9) 109.7628 estimate D2E/DX2 ! ! A3 A(2,1,10) 110.0115 estimate D2E/DX2 ! ! A4 A(7,1,9) 111.1952 estimate D2E/DX2 ! ! A5 A(7,1,10) 110.6538 estimate D2E/DX2 ! ! A6 A(9,1,10) 108.1168 estimate D2E/DX2 ! ! A7 A(1,2,3) 113.0229 estimate D2E/DX2 ! ! A8 A(1,2,5) 110.8357 estimate D2E/DX2 ! ! A9 A(1,2,6) 109.9675 estimate D2E/DX2 ! ! A10 A(3,2,5) 109.9053 estimate D2E/DX2 ! ! A11 A(3,2,6) 105.0934 estimate D2E/DX2 ! ! A12 A(5,2,6) 107.7401 estimate D2E/DX2 ! ! A13 A(2,3,4) 97.0429 estimate D2E/DX2 ! ! A14 A(1,7,8) 109.0317 estimate D2E/DX2 ! ! D1 D(7,1,2,3) 178.2534 estimate D2E/DX2 ! ! D2 D(7,1,2,5) -57.8607 estimate D2E/DX2 ! ! D3 D(7,1,2,6) 61.1614 estimate D2E/DX2 ! ! D4 D(9,1,2,3) 57.4221 estimate D2E/DX2 ! ! D5 D(9,1,2,5) -178.692 estimate D2E/DX2 ! ! D6 D(9,1,2,6) -59.6699 estimate D2E/DX2 ! ! D7 D(10,1,2,3) -61.4267 estimate D2E/DX2 ! ! D8 D(10,1,2,5) 62.4592 estimate D2E/DX2 ! ! D9 D(10,1,2,6) -178.5187 estimate D2E/DX2 ! ! D10 D(2,1,7,8) 60.0 estimate D2E/DX2 ! ! D11 D(9,1,7,8) 179.9186 estimate D2E/DX2 ! ! D12 D(10,1,7,8) -59.9095 estimate D2E/DX2 ! ! D13 D(1,2,3,4) 68.325 estimate D2E/DX2 ! ! D14 D(5,2,3,4) -56.0704 estimate D2E/DX2 ! ! D15 D(6,2,3,4) -171.7473 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=1.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 50 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 -1.065574 1.074064 0.121147 3 16 0 -2.771124 0.412112 -0.020414 4 1 0 -2.777828 -0.274646 1.135172 5 1 0 -0.957378 1.623534 1.055427 6 1 0 -0.969267 1.788275 -0.697507 7 8 0 1.267538 0.653949 0.085976 8 1 0 1.331008 1.105428 0.933960 9 1 0 -0.110571 -0.525301 -0.954512 10 1 0 -0.112617 -0.733291 0.807919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517807 0.000000 3 S 2.801675 1.834972 0.000000 4 H 3.013366 2.403972 1.344270 0.000000 5 H 2.160176 1.089267 2.432006 2.631252 0.000000 6 H 2.150331 1.090673 2.366214 3.299280 1.760698 7 O 1.428878 2.370895 4.047295 4.281132 2.613462 8 H 1.966173 2.530860 4.268373 4.339081 2.349446 9 H 1.095107 2.151056 2.971502 3.397627 3.061769 10 H 1.096873 2.155531 3.010937 2.724114 2.515851 6 7 8 9 10 6 H 0.000000 7 O 2.627515 0.000000 8 H 2.901591 0.962777 0.000000 9 H 2.481138 2.091036 2.881624 0.000000 10 H 3.059159 2.085777 2.341117 1.774663 0.000000 Stoichiometry C2H6OS Framework group C1[X(C2H6OS)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.034171 -0.544428 -0.059100 2 6 0 0.004674 0.569603 -0.006117 3 16 0 -1.722936 -0.046691 -0.057766 4 1 0 -1.724148 -0.635330 1.150772 5 1 0 0.150711 1.190428 0.876919 6 1 0 0.103925 1.210474 -0.883044 7 8 0 2.322575 0.073369 -0.053332 8 1 0 2.418985 0.590912 0.752766 9 1 0 0.886032 -1.142770 -0.964254 10 1 0 0.917798 -1.204666 0.809045 --------------------------------------------------------------------- Rotational constants (GHZ): 26.2327025 2.4097969 2.3123941 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 152 symmetry adapted basis functions of A symmetry. 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 163.0466687247 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.18D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 ExpMin= 4.05D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=83432991. 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. SCF Done: E(RB3LYP) = -553.311139740 A.U. after 12 cycles NFock= 12 Conv=0.96D-08 -V/T= 2.0022 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -88.85117 -19.13649 -10.23184 -10.21099 -7.93757 Alpha occ. eigenvalues -- -5.90143 -5.89799 -5.89137 -1.03728 -0.80702 Alpha occ. eigenvalues -- -0.70383 -0.62761 -0.52760 -0.48763 -0.44805 Alpha occ. eigenvalues -- -0.41970 -0.39736 -0.35914 -0.33673 -0.29525 Alpha occ. eigenvalues -- -0.24921 Alpha virt. eigenvalues -- -0.01812 0.00288 0.01993 0.02637 0.03140 Alpha virt. eigenvalues -- 0.05249 0.06696 0.07139 0.07228 0.07887 Alpha virt. eigenvalues -- 0.09860 0.10441 0.12045 0.13592 0.15162 Alpha virt. eigenvalues -- 0.15960 0.18124 0.18711 0.20765 0.22164 Alpha virt. eigenvalues -- 0.23291 0.25000 0.26809 0.28084 0.28691 Alpha virt. eigenvalues -- 0.31056 0.33219 0.33544 0.34933 0.38474 Alpha virt. eigenvalues -- 0.39153 0.40849 0.43071 0.45865 0.46778 Alpha virt. eigenvalues -- 0.50372 0.52903 0.56642 0.57879 0.60517 Alpha virt. eigenvalues -- 0.61422 0.64559 0.66988 0.69097 0.72658 Alpha virt. eigenvalues -- 0.76804 0.80989 0.82498 0.84857 0.88100 Alpha virt. eigenvalues -- 0.92227 0.96831 0.99883 1.06624 1.07191 Alpha virt. eigenvalues -- 1.09046 1.17814 1.18881 1.25282 1.27961 Alpha virt. eigenvalues -- 1.36530 1.38181 1.43209 1.46924 1.50117 Alpha virt. eigenvalues -- 1.51852 1.59891 1.65357 1.69489 1.71950 Alpha virt. eigenvalues -- 1.73230 1.75493 1.79279 1.89077 1.92789 Alpha virt. eigenvalues -- 1.99173 2.04228 2.06373 2.10892 2.14496 Alpha virt. eigenvalues -- 2.17650 2.18868 2.21791 2.24684 2.27977 Alpha virt. eigenvalues -- 2.28154 2.31229 2.35465 2.37612 2.40666 Alpha virt. eigenvalues -- 2.47802 2.50570 2.60503 2.66650 2.70614 Alpha virt. eigenvalues -- 2.76357 2.78074 2.80585 2.94163 3.12668 Alpha virt. eigenvalues -- 3.21802 3.25213 3.28901 3.34664 3.41112 Alpha virt. eigenvalues -- 3.45422 3.46749 3.48258 3.53023 3.56115 Alpha virt. eigenvalues -- 3.71690 3.90752 4.17883 4.20875 4.41839 Alpha virt. eigenvalues -- 5.04988 5.37208 5.74609 6.86942 6.96991 Alpha virt. eigenvalues -- 7.01328 7.12967 7.30874 7.91120 17.32680 Alpha virt. eigenvalues -- 17.37473 17.56501 23.86486 23.91374 49.93042 Alpha virt. eigenvalues -- 189.06776 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.083743 0.105263 0.029590 -0.009510 -0.000390 -0.036851 2 C 0.105263 5.260001 0.067382 -0.002611 0.354619 0.425343 3 S 0.029590 0.067382 15.873770 0.274062 -0.042713 -0.042777 4 H -0.009510 -0.002611 0.274062 0.657021 -0.007536 0.005181 5 H -0.000390 0.354619 -0.042713 -0.007536 0.617851 -0.035230 6 H -0.036851 0.425343 -0.042777 0.005181 -0.035230 0.540364 7 O 0.177930 -0.044181 0.013665 0.000133 -0.008473 0.001132 8 H -0.009293 -0.010388 0.005925 0.000050 0.009315 -0.000699 9 H 0.430823 -0.041770 -0.001599 -0.000806 0.007295 -0.008816 10 H 0.382908 -0.015398 -0.005676 0.003224 -0.011432 0.007146 7 8 9 10 1 C 0.177930 -0.009293 0.430823 0.382908 2 C -0.044181 -0.010388 -0.041770 -0.015398 3 S 0.013665 0.005925 -0.001599 -0.005676 4 H 0.000133 0.000050 -0.000806 0.003224 5 H -0.008473 0.009315 0.007295 -0.011432 6 H 0.001132 -0.000699 -0.008816 0.007146 7 O 8.110438 0.244506 -0.049032 -0.036308 8 H 0.244506 0.508009 0.010040 -0.009880 9 H -0.049032 0.010040 0.566024 -0.045542 10 H -0.036308 -0.009880 -0.045542 0.625540 Mulliken charges: 1 1 C -0.154213 2 C -0.098260 3 S -0.171628 4 H 0.080793 5 H 0.116694 6 H 0.145208 7 O -0.409811 8 H 0.252414 9 H 0.133383 10 H 0.105419 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084589 2 C 0.163642 3 S -0.090835 7 O -0.157396 Electronic spatial extent (au): = 515.9298 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1789 Y= 0.3362 Z= 1.8557 Tot= 1.8944 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.5177 YY= -32.8586 ZZ= -30.3973 XY= 2.3886 XZ= 2.0625 YZ= -0.2447 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9265 YY= 1.7326 ZZ= 4.1939 XY= 2.3886 XZ= 2.0625 YZ= -0.2447 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.1340 YYY= 1.4268 ZZZ= 2.1965 XYY= 6.0446 XXY= 0.9123 XXZ= 11.7663 XZZ= 4.2789 YZZ= 0.6037 YYZ= 0.9845 XYZ= 5.5927 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -578.3971 YYYY= -90.7596 ZZZZ= -55.7998 XXXY= 27.7680 XXXZ= 19.2811 YYYX= 2.4263 YYYZ= -0.7110 ZZZX= 1.0269 ZZZY= -1.0438 XXYY= -104.7583 XXZZ= -91.4973 YYZZ= -21.8655 XXYZ= 2.0723 YYXZ= 0.6674 ZZXY= 2.2859 N-N= 1.630466687247D+02 E-N=-1.635980546837D+03 KE= 5.521214693556D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002991733 0.010322093 0.009390740 2 6 -0.007410643 -0.003295882 -0.003158413 3 16 -0.002922408 0.000821719 0.000448414 4 1 0.000129250 -0.000199267 -0.000136431 5 1 -0.001046982 0.000790834 0.001457788 6 1 0.000262646 -0.000223970 0.000037751 7 8 0.005934143 -0.009022854 -0.009300009 8 1 -0.000777187 -0.001285196 0.000629570 9 1 0.008447126 0.003517871 0.002127556 10 1 0.000375786 -0.001425347 -0.001496966 ------------------------------------------------------------------- Cartesian Forces: Max 0.010322093 RMS 0.004439726 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020247353 RMS 0.004621625 Search for a local minimum. Step number 1 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00530 0.01310 0.04633 0.05490 Eigenvalues --- 0.05749 0.06026 0.10967 0.11514 0.13553 Eigenvalues --- 0.13901 0.16000 0.16000 0.21968 0.22041 Eigenvalues --- 0.23545 0.26084 0.30579 0.34030 0.34229 Eigenvalues --- 0.34735 0.34897 0.41151 0.54880 RFO step: Lambda=-4.74520320D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.100) exceeded in Quadratic search. -- Step size scaled by 0.677 Iteration 1 RMS(Cart)= 0.04176414 RMS(Int)= 0.00092892 Iteration 2 RMS(Cart)= 0.00112701 RMS(Int)= 0.00044817 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00044817 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86824 0.00612 0.00000 0.01332 0.01332 2.88156 R2 2.70019 -0.00066 0.00000 -0.00108 -0.00108 2.69911 R3 2.06945 -0.00439 0.00000 -0.00857 -0.00857 2.06089 R4 2.07279 -0.00019 0.00000 -0.00037 -0.00037 2.07242 R5 3.46759 0.00235 0.00000 0.00661 0.00661 3.47421 R6 2.05842 0.00155 0.00000 0.00296 0.00296 2.06137 R7 2.06107 -0.00015 0.00000 -0.00029 -0.00029 2.06078 R8 2.54030 -0.00002 0.00000 -0.00004 -0.00004 2.54026 R9 1.81938 -0.00010 0.00000 -0.00012 -0.00012 1.81926 A1 1.86932 0.02025 0.00000 0.06376 0.06328 1.93260 A2 1.91572 -0.00047 0.00000 0.00155 0.00244 1.91816 A3 1.92006 -0.00300 0.00000 0.00995 0.00907 1.92913 A4 1.94072 -0.01341 0.00000 -0.07120 -0.07116 1.86956 A5 1.93127 -0.00462 0.00000 0.00353 0.00189 1.93317 A6 1.88699 0.00122 0.00000 -0.00707 -0.00746 1.87953 A7 1.97262 0.00360 0.00000 0.01120 0.01120 1.98382 A8 1.93445 0.00001 0.00000 0.00167 0.00168 1.93613 A9 1.91930 -0.00108 0.00000 -0.00305 -0.00305 1.91625 A10 1.91821 -0.00214 0.00000 -0.00824 -0.00825 1.90996 A11 1.83423 -0.00088 0.00000 -0.00152 -0.00152 1.83271 A12 1.88042 0.00033 0.00000 -0.00077 -0.00078 1.87964 A13 1.69372 -0.00009 0.00000 -0.00038 -0.00038 1.69334 A14 1.90296 -0.00232 0.00000 -0.00954 -0.00954 1.89342 D1 3.11111 -0.00296 0.00000 -0.03676 -0.03706 3.07405 D2 -1.00986 -0.00311 0.00000 -0.03800 -0.03828 -1.04814 D3 1.06747 -0.00339 0.00000 -0.03985 -0.04013 1.02733 D4 1.00220 0.00130 0.00000 0.00990 0.00981 1.01202 D5 -3.11876 0.00116 0.00000 0.00867 0.00859 -3.11017 D6 -1.04144 0.00088 0.00000 0.00682 0.00673 -1.03470 D7 -1.07210 0.00193 0.00000 0.01155 0.01191 -1.06019 D8 1.09012 0.00179 0.00000 0.01031 0.01069 1.10081 D9 -3.11574 0.00151 0.00000 0.00846 0.00883 -3.10691 D10 1.04720 0.00117 0.00000 0.03937 0.04031 1.08750 D11 3.14017 0.00549 0.00000 0.03992 0.03874 -3.10427 D12 -1.04562 -0.00493 0.00000 -0.01373 -0.01349 -1.05910 D13 1.19250 0.00007 0.00000 -0.02108 -0.02110 1.17139 D14 -0.97861 -0.00093 0.00000 -0.02516 -0.02513 -1.00375 D15 -2.99756 0.00017 0.00000 -0.01956 -0.01956 -3.01712 Item Value Threshold Converged? Maximum Force 0.020247 0.000002 NO RMS Force 0.004622 0.000001 NO Maximum Displacement 0.134723 0.000006 NO RMS Displacement 0.041586 0.000004 NO Predicted change in Energy=-2.177192D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000472 0.022519 0.023054 2 6 0 -1.089867 1.083557 0.125766 3 16 0 -2.793065 0.408734 -0.028208 4 1 0 -2.795917 -0.293295 1.118157 5 1 0 -1.003689 1.641842 1.058936 6 1 0 -0.992307 1.794035 -0.695776 7 8 0 1.295724 0.623310 0.060926 8 1 0 1.402300 1.065720 0.909295 9 1 0 -0.081742 -0.503360 -0.928809 10 1 0 -0.107722 -0.718937 0.823827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524858 0.000000 3 S 2.820574 1.838471 0.000000 4 H 3.019732 2.406484 1.344249 0.000000 5 H 2.168778 1.090832 2.429877 2.638246 0.000000 6 H 2.154203 1.090518 2.368003 3.301562 1.761336 7 O 1.428307 2.430448 4.095385 4.324283 2.705685 8 H 1.959289 2.612496 4.348750 4.417643 2.478527 9 H 1.090573 2.155633 2.999045 3.406016 3.066433 10 H 1.096678 2.168152 3.034579 2.737552 2.536003 6 7 8 9 10 6 H 0.000000 7 O 2.679231 0.000000 8 H 2.973355 0.962712 0.000000 9 H 2.482228 2.036264 2.836022 0.000000 10 H 3.067036 2.086458 2.339332 1.766035 0.000000 Stoichiometry C2H6OS Framework group C1[X(C2H6OS)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.044837 -0.510649 -0.047898 2 6 0 -0.016280 0.582473 0.017728 3 16 0 -1.738663 -0.055150 -0.064772 4 1 0 -1.734572 -0.693077 1.118459 5 1 0 0.103662 1.188555 0.916723 6 1 0 0.081422 1.244142 -0.843595 7 8 0 2.355174 0.057355 -0.069082 8 1 0 2.490807 0.542603 0.751255 9 1 0 0.929266 -1.085511 -0.967423 10 1 0 0.935292 -1.204099 0.794616 --------------------------------------------------------------------- Rotational constants (GHZ): 26.6872790 2.3549405 2.2642195 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 152 symmetry adapted basis functions of A symmetry. 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.1693386568 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.19D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44377/Gau-3542029.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999927 -0.011960 0.000114 -0.001526 Ang= -1.38 deg. ExpMin= 4.05D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=83432991. 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. SCF Done: E(RB3LYP) = -553.313061038 A.U. after 10 cycles NFock= 10 Conv=0.44D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000796428 0.002753752 0.001287879 2 6 -0.000755575 -0.001624800 -0.000739790 3 16 0.000261384 0.000225398 0.000171090 4 1 0.000096586 -0.000117845 -0.000023120 5 1 -0.000613869 0.000489795 0.000568426 6 1 0.000031146 0.000019407 -0.000080800 7 8 -0.000992994 -0.002467319 -0.002327299 8 1 0.000944381 0.000063340 0.000874247 9 1 0.002012049 0.000693503 0.000352957 10 1 -0.000186678 -0.000035232 -0.000083590 ------------------------------------------------------------------- Cartesian Forces: Max 0.002753752 RMS 0.001058320 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004427102 RMS 0.001043314 Search for a local minimum. Step number 2 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.92D-03 DEPred=-2.18D-03 R= 8.82D-01 TightC=F SS= 1.41D+00 RLast= 1.40D-01 DXNew= 1.6818D-01 4.1985D-01 Trust test= 8.82D-01 RLast= 1.40D-01 DXMaxT set to 1.68D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00531 0.01302 0.04566 0.05459 Eigenvalues --- 0.05757 0.05890 0.11553 0.11713 0.13695 Eigenvalues --- 0.13943 0.15999 0.16162 0.21659 0.23179 Eigenvalues --- 0.24818 0.26084 0.31595 0.34031 0.34400 Eigenvalues --- 0.34741 0.34880 0.41191 0.54945 RFO step: Lambda=-1.20115562D-04 EMin= 2.30630036D-03 Quartic linear search produced a step of 0.27317. Iteration 1 RMS(Cart)= 0.02801269 RMS(Int)= 0.00058562 Iteration 2 RMS(Cart)= 0.00049724 RMS(Int)= 0.00015749 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00015749 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88156 -0.00001 0.00364 -0.00511 -0.00147 2.88010 R2 2.69911 -0.00109 -0.00030 -0.00297 -0.00327 2.69584 R3 2.06089 -0.00079 -0.00234 0.00031 -0.00203 2.05886 R4 2.07242 -0.00002 -0.00010 0.00007 -0.00003 2.07239 R5 3.47421 -0.00038 0.00181 -0.00459 -0.00279 3.47142 R6 2.06137 0.00069 0.00081 0.00139 0.00219 2.06357 R7 2.06078 0.00008 -0.00008 0.00039 0.00031 2.06109 R8 2.54026 0.00004 -0.00001 0.00022 0.00021 2.54047 R9 1.81926 0.00090 -0.00003 0.00214 0.00211 1.82137 A1 1.93260 0.00443 0.01729 0.00213 0.01925 1.95185 A2 1.91816 0.00014 0.00067 0.00149 0.00248 1.92063 A3 1.92913 -0.00108 0.00248 -0.00286 -0.00070 1.92844 A4 1.86956 -0.00307 -0.01944 -0.00451 -0.02392 1.84564 A5 1.93317 -0.00097 0.00052 0.00149 0.00145 1.93462 A6 1.87953 0.00039 -0.00204 0.00224 0.00007 1.87961 A7 1.98382 -0.00037 0.00306 -0.00690 -0.00383 1.97999 A8 1.93613 0.00070 0.00046 0.00574 0.00619 1.94232 A9 1.91625 -0.00001 -0.00083 0.00167 0.00083 1.91707 A10 1.90996 -0.00038 -0.00225 -0.00206 -0.00431 1.90565 A11 1.83271 0.00016 -0.00042 0.00086 0.00044 1.83315 A12 1.87964 -0.00013 -0.00021 0.00076 0.00053 1.88018 A13 1.69334 -0.00013 -0.00010 -0.00086 -0.00096 1.69238 A14 1.89342 0.00119 -0.00261 0.01310 0.01049 1.90391 D1 3.07405 -0.00064 -0.01012 -0.00406 -0.01427 3.05978 D2 -1.04814 -0.00088 -0.01046 -0.00749 -0.01805 -1.06619 D3 1.02733 -0.00061 -0.01096 -0.00192 -0.01297 1.01436 D4 1.01202 0.00034 0.00268 -0.00074 0.00192 1.01393 D5 -3.11017 0.00010 0.00235 -0.00417 -0.00186 -3.11203 D6 -1.03470 0.00037 0.00184 0.00140 0.00322 -1.03149 D7 -1.06019 0.00044 0.00325 -0.00267 0.00071 -1.05948 D8 1.10081 0.00020 0.00292 -0.00610 -0.00307 1.09774 D9 -3.10691 0.00047 0.00241 -0.00053 0.00201 -3.10490 D10 1.08750 0.00044 0.01101 0.02646 0.03781 1.12532 D11 -3.10427 0.00126 0.01058 0.02672 0.03687 -3.06740 D12 -1.05910 -0.00059 -0.00368 0.02758 0.02397 -1.03514 D13 1.17139 0.00003 -0.00576 -0.04991 -0.05567 1.11572 D14 -1.00375 -0.00032 -0.00687 -0.05081 -0.05767 -1.06142 D15 -3.01712 -0.00007 -0.00534 -0.05118 -0.05652 -3.07364 Item Value Threshold Converged? Maximum Force 0.004427 0.000002 NO RMS Force 0.001043 0.000001 NO Maximum Displacement 0.077691 0.000006 NO RMS Displacement 0.028024 0.000004 NO Predicted change in Energy=-1.389111D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008901 0.033917 0.035686 2 6 0 -1.097823 1.096295 0.127477 3 16 0 -2.797383 0.415930 -0.024674 4 1 0 -2.773077 -0.334408 1.090540 5 1 0 -1.020435 1.664012 1.057077 6 1 0 -0.999525 1.799622 -0.700325 7 8 0 1.296357 0.609433 0.050069 8 1 0 1.441792 1.039556 0.900250 9 1 0 -0.086450 -0.499471 -0.911146 10 1 0 -0.120368 -0.700763 0.842214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524081 0.000000 3 S 2.815175 1.836996 0.000000 4 H 2.981451 2.404346 1.344359 0.000000 5 H 2.173396 1.091992 2.425992 2.658300 0.000000 6 H 2.154244 1.090682 2.367150 3.302540 1.762750 7 O 1.426578 2.444407 4.098993 4.305080 2.737467 8 H 1.965525 2.655191 4.383492 4.437241 2.545014 9 H 1.089500 2.155941 2.995488 3.354394 3.070324 10 H 1.096661 2.166953 3.027360 2.689377 2.539379 6 7 8 9 10 6 H 0.000000 7 O 2.692716 0.000000 8 H 3.016549 0.963829 0.000000 9 H 2.482737 2.016373 2.825825 0.000000 10 H 3.066638 2.085957 2.339321 1.765203 0.000000 Stoichiometry C2H6OS Framework group C1[X(C2H6OS)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.041325 -0.496762 -0.047211 2 6 0 -0.022718 0.591561 0.031449 3 16 0 -1.739064 -0.055960 -0.065637 4 1 0 -1.708258 -0.770813 1.072492 5 1 0 0.085405 1.186718 0.940594 6 1 0 0.073813 1.265895 -0.820339 7 8 0 2.358538 0.050233 -0.076754 8 1 0 2.530158 0.503886 0.756139 9 1 0 0.933423 -1.058161 -0.974680 10 1 0 0.930536 -1.202813 0.784584 --------------------------------------------------------------------- Rotational constants (GHZ): 26.7550968 2.3522093 2.2608957 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 152 symmetry adapted basis functions of A symmetry. 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.1574008967 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.20D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44377/Gau-3542029.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999945 -0.010438 -0.000335 -0.000323 Ang= -1.20 deg. ExpMin= 4.05D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=83432991. 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. SCF Done: E(RB3LYP) = -553.313212456 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000548920 0.000450817 -0.000270407 2 6 0.000127909 -0.000089572 0.000202494 3 16 -0.000071536 -0.000197278 -0.000239242 4 1 0.000019014 0.000048666 0.000099012 5 1 0.000061893 -0.000009304 -0.000077732 6 1 -0.000051754 0.000035326 -0.000009407 7 8 -0.000396482 0.000297234 0.000171551 8 1 0.000170047 -0.000400865 -0.000015178 9 1 -0.000286829 -0.000201397 -0.000003713 10 1 -0.000121182 0.000066373 0.000142621 ------------------------------------------------------------------- Cartesian Forces: Max 0.000548920 RMS 0.000215865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000340003 RMS 0.000152316 Search for a local minimum. Step number 3 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.51D-04 DEPred=-1.39D-04 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 1.22D-01 DXNew= 2.8284D-01 3.6599D-01 Trust test= 1.09D+00 RLast= 1.22D-01 DXMaxT set to 2.83D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00241 0.00529 0.01118 0.04588 0.05434 Eigenvalues --- 0.05733 0.05945 0.11582 0.12126 0.13938 Eigenvalues --- 0.14029 0.15936 0.16098 0.20711 0.23456 Eigenvalues --- 0.24725 0.26091 0.31786 0.34032 0.34585 Eigenvalues --- 0.34751 0.34931 0.41138 0.55035 RFO step: Lambda=-2.39457452D-05 EMin= 2.41400269D-03 Quartic linear search produced a step of 0.03544. Iteration 1 RMS(Cart)= 0.00985374 RMS(Int)= 0.00014281 Iteration 2 RMS(Cart)= 0.00013796 RMS(Int)= 0.00000139 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000139 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88010 -0.00021 -0.00005 -0.00057 -0.00062 2.87947 R2 2.69584 -0.00025 -0.00012 -0.00072 -0.00084 2.69500 R3 2.05886 0.00012 -0.00007 0.00020 0.00013 2.05898 R4 2.07239 0.00007 -0.00000 0.00022 0.00021 2.07260 R5 3.47142 0.00012 -0.00010 0.00051 0.00041 3.47183 R6 2.06357 -0.00007 0.00008 -0.00010 -0.00002 2.06355 R7 2.06109 0.00003 0.00001 0.00008 0.00009 2.06118 R8 2.54047 0.00005 0.00001 0.00022 0.00023 2.54070 R9 1.82137 -0.00017 0.00007 -0.00026 -0.00018 1.82119 A1 1.95185 0.00031 0.00068 0.00312 0.00381 1.95565 A2 1.92063 -0.00028 0.00009 -0.00163 -0.00154 1.91909 A3 1.92844 -0.00015 -0.00002 -0.00155 -0.00158 1.92686 A4 1.84564 0.00016 -0.00085 0.00120 0.00036 1.84599 A5 1.93462 -0.00010 0.00005 -0.00039 -0.00034 1.93428 A6 1.87961 0.00005 0.00000 -0.00082 -0.00082 1.87879 A7 1.97999 -0.00034 -0.00014 -0.00159 -0.00173 1.97826 A8 1.94232 0.00009 0.00022 0.00095 0.00117 1.94349 A9 1.91707 0.00008 0.00003 0.00001 0.00004 1.91711 A10 1.90565 0.00018 -0.00015 0.00120 0.00104 1.90669 A11 1.83315 0.00005 0.00002 -0.00055 -0.00054 1.83261 A12 1.88018 -0.00005 0.00002 -0.00003 -0.00002 1.88016 A13 1.69238 -0.00013 -0.00003 -0.00086 -0.00089 1.69148 A14 1.90391 0.00009 0.00037 0.00075 0.00113 1.90504 D1 3.05978 0.00003 -0.00051 -0.00105 -0.00155 3.05822 D2 -1.06619 0.00008 -0.00064 0.00007 -0.00057 -1.06675 D3 1.01436 0.00012 -0.00046 0.00064 0.00018 1.01454 D4 1.01393 -0.00019 0.00007 -0.00343 -0.00336 1.01057 D5 -3.11203 -0.00014 -0.00007 -0.00231 -0.00237 -3.11440 D6 -1.03149 -0.00010 0.00011 -0.00174 -0.00163 -1.03311 D7 -1.05948 0.00001 0.00003 -0.00044 -0.00041 -1.05989 D8 1.09774 0.00006 -0.00011 0.00069 0.00058 1.09832 D9 -3.10490 0.00011 0.00007 0.00125 0.00132 -3.10358 D10 1.12532 0.00024 0.00134 0.01906 0.02040 1.14572 D11 -3.06740 0.00017 0.00131 0.01957 0.02087 -3.04653 D12 -1.03514 0.00028 0.00085 0.01909 0.01993 -1.01520 D13 1.11572 0.00009 -0.00197 0.02951 0.02754 1.14326 D14 -1.06142 0.00009 -0.00204 0.02850 0.02646 -1.03496 D15 -3.07364 0.00004 -0.00200 0.02827 0.02627 -3.04737 Item Value Threshold Converged? Maximum Force 0.000340 0.000002 NO RMS Force 0.000152 0.000001 NO Maximum Displacement 0.026638 0.000006 NO RMS Displacement 0.009846 0.000004 NO Predicted change in Energy=-1.219442D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006397 0.037556 0.033544 2 6 0 -1.100038 1.094521 0.126222 3 16 0 -2.795229 0.403861 -0.030858 4 1 0 -2.780571 -0.320312 1.101831 5 1 0 -1.027180 1.661539 1.056601 6 1 0 -1.004658 1.799450 -0.700621 7 8 0 1.297972 0.613956 0.049144 8 1 0 1.450699 1.027376 0.906197 9 1 0 -0.083387 -0.495134 -0.913806 10 1 0 -0.117022 -0.698689 0.838913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523751 0.000000 3 S 2.813523 1.837215 0.000000 4 H 2.994219 2.403696 1.344479 0.000000 5 H 2.173929 1.091981 2.426998 2.646537 0.000000 6 H 2.154019 1.090730 2.366939 3.300923 1.762770 7 O 1.426135 2.446904 4.099371 4.314571 2.742031 8 H 1.965806 2.668170 4.392579 4.445018 2.562161 9 H 1.089568 2.154586 2.990297 3.371669 3.069933 10 H 1.096774 2.165607 3.024056 2.703108 2.538987 6 7 8 9 10 6 H 0.000000 7 O 2.696229 0.000000 8 H 3.034261 0.963733 0.000000 9 H 2.481794 2.016310 2.825573 0.000000 10 H 3.065741 2.085421 2.332718 1.764820 0.000000 Stoichiometry C2H6OS Framework group C1[X(C2H6OS)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.041060 -0.493820 -0.045978 2 6 0 -0.023727 0.593458 0.030652 3 16 0 -1.738535 -0.058697 -0.066736 4 1 0 -1.717783 -0.742140 1.090891 5 1 0 0.083009 1.191251 0.938217 6 1 0 0.071534 1.265766 -0.822941 7 8 0 2.359401 0.049153 -0.077846 8 1 0 2.540580 0.488833 0.760388 9 1 0 0.930687 -1.057817 -0.971658 10 1 0 0.929327 -1.197790 0.787602 --------------------------------------------------------------------- Rotational constants (GHZ): 26.7703011 2.3508077 2.2607136 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 152 symmetry adapted basis functions of A symmetry. 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.1455775744 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.17D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44377/Gau-3542029.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999998 0.002038 0.000020 0.000067 Ang= 0.23 deg. ExpMin= 4.05D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=83432991. 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. SCF Done: E(RB3LYP) = -553.313228516 A.U. after 9 cycles NFock= 9 Conv=0.52D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000393422 -0.000346905 -0.000057075 2 6 0.000213653 0.000308996 -0.000032295 3 16 0.000020789 -0.000111438 0.000082753 4 1 -0.000045310 -0.000016786 -0.000043687 5 1 -0.000033797 -0.000018084 -0.000133748 6 1 -0.000003567 0.000086805 0.000044768 7 8 -0.000334932 0.000556811 0.000097800 8 1 0.000072973 -0.000308855 -0.000006482 9 1 -0.000208813 -0.000191112 0.000003079 10 1 -0.000074417 0.000040568 0.000044887 ------------------------------------------------------------------- Cartesian Forces: Max 0.000556811 RMS 0.000191074 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000452085 RMS 0.000131261 Search for a local minimum. Step number 4 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.61D-05 DEPred=-1.22D-05 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 5.88D-02 DXNew= 4.7568D-01 1.7625D-01 Trust test= 1.32D+00 RLast= 5.88D-02 DXMaxT set to 2.83D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00289 0.00476 0.00563 0.04669 0.05413 Eigenvalues --- 0.05755 0.05855 0.11576 0.11972 0.13936 Eigenvalues --- 0.14020 0.16105 0.16592 0.21364 0.23707 Eigenvalues --- 0.26084 0.29679 0.31588 0.34034 0.34557 Eigenvalues --- 0.34744 0.35153 0.40926 0.55025 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-1.80396808D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.59864 -0.59864 Iteration 1 RMS(Cart)= 0.00816486 RMS(Int)= 0.00011965 Iteration 2 RMS(Cart)= 0.00010571 RMS(Int)= 0.00000133 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000133 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87947 0.00006 -0.00037 0.00045 0.00008 2.87955 R2 2.69500 -0.00014 -0.00050 -0.00063 -0.00113 2.69388 R3 2.05898 0.00011 0.00008 0.00022 0.00029 2.05928 R4 2.07260 0.00001 0.00013 0.00004 0.00017 2.07277 R5 3.47183 0.00007 0.00025 0.00039 0.00064 3.47247 R6 2.06355 -0.00013 -0.00001 -0.00038 -0.00039 2.06316 R7 2.06118 0.00002 0.00005 0.00010 0.00015 2.06133 R8 2.54070 -0.00003 0.00014 -0.00016 -0.00002 2.54068 R9 1.82119 -0.00013 -0.00011 -0.00024 -0.00035 1.82084 A1 1.95565 -0.00045 0.00228 -0.00109 0.00119 1.95684 A2 1.91909 -0.00004 -0.00092 -0.00063 -0.00156 1.91754 A3 1.92686 0.00009 -0.00094 0.00006 -0.00088 1.92598 A4 1.84599 0.00032 0.00021 0.00140 0.00162 1.84761 A5 1.93428 0.00016 -0.00020 0.00101 0.00081 1.93509 A6 1.87879 -0.00006 -0.00049 -0.00071 -0.00121 1.87758 A7 1.97826 -0.00024 -0.00103 -0.00150 -0.00254 1.97572 A8 1.94349 0.00009 0.00070 0.00073 0.00143 1.94491 A9 1.91711 0.00011 0.00002 0.00122 0.00125 1.91836 A10 1.90669 0.00006 0.00062 -0.00039 0.00023 1.90692 A11 1.83261 0.00007 -0.00032 0.00072 0.00040 1.83301 A12 1.88016 -0.00008 -0.00001 -0.00076 -0.00077 1.87939 A13 1.69148 0.00014 -0.00053 0.00127 0.00073 1.69221 A14 1.90504 -0.00003 0.00067 -0.00002 0.00065 1.90569 D1 3.05822 0.00006 -0.00093 -0.00142 -0.00235 3.05587 D2 -1.06675 0.00003 -0.00034 -0.00251 -0.00285 -1.06961 D3 1.01454 0.00005 0.00011 -0.00221 -0.00210 1.01244 D4 1.01057 -0.00003 -0.00201 -0.00209 -0.00410 1.00648 D5 -3.11440 -0.00007 -0.00142 -0.00318 -0.00460 -3.11900 D6 -1.03311 -0.00005 -0.00097 -0.00287 -0.00384 -1.03695 D7 -1.05989 0.00001 -0.00025 -0.00085 -0.00110 -1.06099 D8 1.09832 -0.00003 0.00035 -0.00194 -0.00160 1.09672 D9 -3.10358 -0.00001 0.00079 -0.00164 -0.00084 -3.10442 D10 1.14572 0.00017 0.01221 0.02020 0.03241 1.17813 D11 -3.04653 0.00007 0.01250 0.01971 0.03220 -3.01432 D12 -1.01520 0.00026 0.01193 0.02016 0.03209 -0.98311 D13 1.14326 -0.00004 0.01648 -0.01605 0.00043 1.14369 D14 -1.03496 -0.00002 0.01584 -0.01562 0.00022 -1.03474 D15 -3.04737 0.00001 0.01573 -0.01492 0.00080 -3.04657 Item Value Threshold Converged? Maximum Force 0.000452 0.000002 NO RMS Force 0.000131 0.000001 NO Maximum Displacement 0.032929 0.000006 NO RMS Displacement 0.008176 0.000004 NO Predicted change in Energy=-9.048849D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006499 0.041858 0.034128 2 6 0 -1.102066 1.097058 0.124830 3 16 0 -2.794491 0.398762 -0.032270 4 1 0 -2.778611 -0.323357 1.101700 5 1 0 -1.032088 1.666020 1.054000 6 1 0 -1.008884 1.801481 -0.702802 7 8 0 1.296927 0.619002 0.046064 8 1 0 1.462252 1.009950 0.911081 9 1 0 -0.086132 -0.494342 -0.911200 10 1 0 -0.116221 -0.692310 0.841637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523791 0.000000 3 S 2.811527 1.837552 0.000000 4 H 2.992940 2.404715 1.344468 0.000000 5 H 2.174827 1.091775 2.427342 2.647685 0.000000 6 H 2.155020 1.090811 2.367620 3.301984 1.762170 7 O 1.425538 2.447429 4.098090 4.314211 2.745267 8 H 1.965574 2.683562 4.402649 4.449602 2.583135 9 H 1.089723 2.153609 2.984184 3.366072 3.069854 10 H 1.096865 2.165073 3.021139 2.700385 2.538824 6 7 8 9 10 6 H 0.000000 7 O 2.697373 0.000000 8 H 3.055757 0.963549 0.000000 9 H 2.483083 2.017112 2.825083 0.000000 10 H 3.066127 2.085537 2.322518 1.764237 0.000000 Stoichiometry C2H6OS Framework group C1[X(C2H6OS)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.040201 -0.491336 -0.046887 2 6 0 -0.024232 0.596096 0.033197 3 16 0 -1.737900 -0.059564 -0.067051 4 1 0 -1.717254 -0.746580 1.088447 5 1 0 0.081007 1.191246 0.942424 6 1 0 0.070206 1.271846 -0.817869 7 8 0 2.358716 0.049580 -0.079893 8 1 0 2.553055 0.462252 0.768848 9 1 0 0.925853 -1.053982 -0.973088 10 1 0 0.927998 -1.196966 0.785344 --------------------------------------------------------------------- Rotational constants (GHZ): 26.7497635 2.3516741 2.2616644 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 152 symmetry adapted basis functions of A symmetry. 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.1545809666 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.16D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44377/Gau-3542029.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999998 -0.002178 -0.000111 0.000067 Ang= -0.25 deg. ExpMin= 4.05D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=83432991. 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. SCF Done: E(RB3LYP) = -553.313240515 A.U. after 9 cycles NFock= 9 Conv=0.53D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000035220 -0.000601571 -0.000106037 2 6 0.000073346 0.000296790 0.000036396 3 16 -0.000038004 0.000031675 0.000016357 4 1 0.000016620 0.000006900 -0.000025302 5 1 0.000015437 -0.000034041 -0.000027916 6 1 0.000015190 -0.000049249 0.000015735 7 8 -0.000073256 0.000506237 0.000050885 8 1 0.000007501 -0.000140285 0.000026281 9 1 -0.000063190 -0.000101755 0.000013484 10 1 0.000011136 0.000085299 0.000000116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000601571 RMS 0.000161710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000645809 RMS 0.000134127 Search for a local minimum. Step number 5 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.20D-05 DEPred=-9.05D-06 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 5.67D-02 DXNew= 4.7568D-01 1.7016D-01 Trust test= 1.33D+00 RLast= 5.67D-02 DXMaxT set to 2.83D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00282 0.00335 0.00540 0.04689 0.05426 Eigenvalues --- 0.05770 0.06004 0.11665 0.11816 0.13889 Eigenvalues --- 0.13935 0.16330 0.16755 0.22748 0.23871 Eigenvalues --- 0.26081 0.28480 0.32227 0.34157 0.34387 Eigenvalues --- 0.34798 0.34943 0.41379 0.55046 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-7.28822633D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.68046 -0.67623 -0.00423 Iteration 1 RMS(Cart)= 0.00456918 RMS(Int)= 0.00005645 Iteration 2 RMS(Cart)= 0.00005385 RMS(Int)= 0.00000060 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87955 0.00012 0.00005 0.00039 0.00044 2.87998 R2 2.69388 0.00009 -0.00077 0.00051 -0.00026 2.69361 R3 2.05928 0.00004 0.00020 -0.00001 0.00019 2.05947 R4 2.07277 -0.00006 0.00012 -0.00024 -0.00012 2.07265 R5 3.47247 0.00001 0.00044 -0.00008 0.00035 3.47282 R6 2.06316 -0.00004 -0.00027 0.00005 -0.00021 2.06294 R7 2.06133 -0.00004 0.00010 -0.00021 -0.00010 2.06123 R8 2.54068 -0.00003 -0.00001 -0.00005 -0.00006 2.54062 R9 1.82084 -0.00003 -0.00024 0.00003 -0.00020 1.82064 A1 1.95684 -0.00065 0.00083 -0.00281 -0.00199 1.95486 A2 1.91754 0.00012 -0.00107 0.00117 0.00011 1.91764 A3 1.92598 0.00016 -0.00061 0.00050 -0.00011 1.92587 A4 1.84761 0.00027 0.00110 0.00081 0.00191 1.84952 A5 1.93509 0.00019 0.00055 -0.00012 0.00043 1.93551 A6 1.87758 -0.00007 -0.00083 0.00062 -0.00021 1.87737 A7 1.97572 0.00011 -0.00173 0.00140 -0.00034 1.97538 A8 1.94491 -0.00005 0.00098 -0.00060 0.00038 1.94529 A9 1.91836 -0.00005 0.00085 -0.00103 -0.00018 1.91818 A10 1.90692 -0.00002 0.00016 0.00019 0.00036 1.90728 A11 1.83301 -0.00003 0.00027 -0.00045 -0.00018 1.83283 A12 1.87939 0.00003 -0.00053 0.00047 -0.00006 1.87933 A13 1.69221 -0.00003 0.00049 -0.00090 -0.00041 1.69181 A14 1.90569 -0.00008 0.00045 -0.00060 -0.00015 1.90553 D1 3.05587 0.00004 -0.00161 0.00050 -0.00110 3.05476 D2 -1.06961 0.00006 -0.00194 0.00135 -0.00059 -1.07020 D3 1.01244 0.00003 -0.00143 0.00088 -0.00055 1.01189 D4 1.00648 0.00002 -0.00280 0.00048 -0.00232 1.00416 D5 -3.11900 0.00003 -0.00314 0.00133 -0.00181 -3.12081 D6 -1.03695 0.00001 -0.00262 0.00085 -0.00176 -1.03872 D7 -1.06099 -0.00007 -0.00075 -0.00131 -0.00206 -1.06306 D8 1.09672 -0.00005 -0.00109 -0.00047 -0.00155 1.09516 D9 -3.10442 -0.00008 -0.00057 -0.00094 -0.00151 -3.10593 D10 1.17813 0.00005 0.02214 -0.00032 0.02182 1.19996 D11 -3.01432 0.00001 0.02200 0.00004 0.02204 -2.99228 D12 -0.98311 0.00018 0.02192 0.00117 0.02310 -0.96001 D13 1.14369 -0.00001 0.00041 0.00028 0.00069 1.14438 D14 -1.03474 -0.00001 0.00026 -0.00009 0.00017 -1.03456 D15 -3.04657 -0.00002 0.00066 -0.00049 0.00017 -3.04640 Item Value Threshold Converged? Maximum Force 0.000646 0.000002 NO RMS Force 0.000134 0.000001 NO Maximum Displacement 0.019439 0.000006 NO RMS Displacement 0.004570 0.000004 NO Predicted change in Energy=-3.645794D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006414 0.043494 0.033807 2 6 0 -1.103210 1.097784 0.124111 3 16 0 -2.794862 0.397087 -0.032800 4 1 0 -2.777898 -0.323640 1.102001 5 1 0 -1.033831 1.667681 1.052622 6 1 0 -1.010923 1.801518 -0.704136 7 8 0 1.295123 0.624572 0.044255 8 1 0 1.467305 0.999664 0.914818 9 1 0 -0.086862 -0.494853 -0.910345 10 1 0 -0.114240 -0.689183 0.842834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524022 0.000000 3 S 2.811566 1.837739 0.000000 4 H 2.992817 2.404432 1.344436 0.000000 5 H 2.175214 1.091663 2.427711 2.647558 0.000000 6 H 2.155052 1.090758 2.367606 3.301610 1.761998 7 O 1.425398 2.445876 4.097031 4.313634 2.743886 8 H 1.965271 2.691169 4.407624 4.450609 2.592474 9 H 1.089822 2.153963 2.983103 3.364599 3.070268 10 H 1.096799 2.165150 3.021995 2.701086 2.538595 6 7 8 9 10 6 H 0.000000 7 O 2.695022 0.000000 8 H 3.066855 0.963442 0.000000 9 H 2.483895 2.018479 2.824932 0.000000 10 H 3.066065 2.085662 2.314880 1.764129 0.000000 Stoichiometry C2H6OS Framework group C1[X(C2H6OS)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.040253 -0.491544 -0.047733 2 6 0 -0.024053 0.596176 0.034504 3 16 0 -1.737846 -0.059464 -0.067146 4 1 0 -1.717012 -0.747843 1.087500 5 1 0 0.081306 1.189980 0.944463 6 1 0 0.070376 1.273126 -0.815539 7 8 0 2.357653 0.051698 -0.080950 8 1 0 2.558992 0.446238 0.774633 9 1 0 0.924390 -1.053949 -0.974010 10 1 0 0.929063 -1.197511 0.784262 --------------------------------------------------------------------- Rotational constants (GHZ): 26.7392641 2.3521670 2.2622774 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 152 symmetry adapted basis functions of A symmetry. 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.1574276940 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.15D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44377/Gau-3542029.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999999 -0.001185 -0.000068 0.000028 Ang= -0.14 deg. Keep R1 ints in memory in canonical form, NReq=83432991. 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. SCF Done: E(RB3LYP) = -553.313245155 A.U. after 9 cycles NFock= 9 Conv=0.42D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000190795 -0.000352744 0.000014149 2 6 -0.000061537 0.000118364 -0.000062043 3 16 -0.000003752 0.000063484 0.000057775 4 1 -0.000017505 -0.000014114 -0.000017820 5 1 0.000028717 -0.000045472 0.000009101 6 1 0.000047824 -0.000042331 -0.000003402 7 8 0.000130138 0.000258467 -0.000020916 8 1 -0.000006256 -0.000036840 0.000022129 9 1 0.000036599 0.000004069 0.000021716 10 1 0.000036566 0.000047115 -0.000020691 ------------------------------------------------------------------- Cartesian Forces: Max 0.000352744 RMS 0.000098290 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000305355 RMS 0.000081941 Search for a local minimum. Step number 6 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -4.64D-06 DEPred=-3.65D-06 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 3.91D-02 DXNew= 4.7568D-01 1.1726D-01 Trust test= 1.27D+00 RLast= 3.91D-02 DXMaxT set to 2.83D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00268 0.00307 0.00537 0.04706 0.05374 Eigenvalues --- 0.05787 0.06158 0.11645 0.12169 0.13929 Eigenvalues --- 0.13980 0.16399 0.16819 0.22057 0.23589 Eigenvalues --- 0.25146 0.26117 0.32473 0.34056 0.34657 Eigenvalues --- 0.34911 0.34990 0.42147 0.55089 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 RFO step: Lambda=-1.80606682D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.63293 -0.74331 0.00965 0.10074 Iteration 1 RMS(Cart)= 0.00175597 RMS(Int)= 0.00000835 Iteration 2 RMS(Cart)= 0.00000874 RMS(Int)= 0.00000048 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87998 0.00006 0.00033 -0.00012 0.00021 2.88019 R2 2.69361 0.00020 0.00004 0.00052 0.00056 2.69417 R3 2.05947 -0.00002 0.00007 -0.00012 -0.00005 2.05942 R4 2.07265 -0.00005 -0.00012 -0.00007 -0.00019 2.07246 R5 3.47282 -0.00000 0.00011 -0.00001 0.00010 3.47292 R6 2.06294 -0.00001 -0.00009 -0.00001 -0.00010 2.06285 R7 2.06123 -0.00002 -0.00009 0.00001 -0.00008 2.06115 R8 2.54062 -0.00001 -0.00006 0.00005 -0.00001 2.54060 R9 1.82064 0.00000 -0.00007 0.00002 -0.00005 1.82059 A1 1.95486 -0.00031 -0.00177 -0.00010 -0.00187 1.95299 A2 1.91764 0.00009 0.00039 0.00010 0.00050 1.91814 A3 1.92587 0.00010 0.00019 0.00029 0.00048 1.92636 A4 1.84952 0.00008 0.00099 -0.00045 0.00055 1.85007 A5 1.93551 0.00008 0.00021 -0.00014 0.00008 1.93559 A6 1.87737 -0.00003 0.00008 0.00027 0.00036 1.87772 A7 1.97538 0.00019 0.00024 0.00076 0.00100 1.97639 A8 1.94529 -0.00010 -0.00004 -0.00075 -0.00078 1.94451 A9 1.91818 -0.00009 -0.00026 -0.00048 -0.00074 1.91744 A10 1.90728 -0.00005 0.00009 -0.00007 0.00002 1.90730 A11 1.83283 -0.00002 -0.00010 0.00036 0.00026 1.83309 A12 1.87933 0.00006 0.00005 0.00022 0.00027 1.87959 A13 1.69181 0.00006 -0.00025 0.00065 0.00040 1.69221 A14 1.90553 -0.00004 -0.00028 0.00006 -0.00022 1.90532 D1 3.05476 0.00001 -0.00028 0.00038 0.00010 3.05487 D2 -1.07020 0.00002 -0.00000 0.00029 0.00028 -1.06992 D3 1.01189 -0.00002 -0.00013 -0.00023 -0.00036 1.01153 D4 1.00416 0.00005 -0.00068 0.00093 0.00026 1.00441 D5 -3.12081 0.00006 -0.00040 0.00084 0.00044 -3.12037 D6 -1.03872 0.00001 -0.00053 0.00032 -0.00021 -1.03893 D7 -1.06306 -0.00003 -0.00114 0.00035 -0.00079 -1.06385 D8 1.09516 -0.00002 -0.00087 0.00026 -0.00061 1.09455 D9 -3.10593 -0.00007 -0.00100 -0.00026 -0.00125 -3.10718 D10 1.19996 0.00001 0.00818 0.00025 0.00843 1.20839 D11 -2.99228 0.00000 0.00829 0.00004 0.00833 -2.98394 D12 -0.96001 0.00005 0.00907 0.00004 0.00911 -0.95090 D13 1.14438 -0.00001 -0.00238 -0.00020 -0.00258 1.14181 D14 -1.03456 0.00001 -0.00258 0.00028 -0.00230 -1.03686 D15 -3.04640 -0.00003 -0.00263 -0.00012 -0.00275 -3.04915 Item Value Threshold Converged? Maximum Force 0.000305 0.000002 NO RMS Force 0.000082 0.000001 NO Maximum Displacement 0.005670 0.000006 NO RMS Displacement 0.001755 0.000004 NO Predicted change in Energy=-8.756876D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006562 0.043612 0.033669 2 6 0 -1.103652 1.097775 0.123752 3 16 0 -2.795964 0.398252 -0.031911 4 1 0 -2.778208 -0.324698 1.101455 5 1 0 -1.033268 1.667888 1.051993 6 1 0 -1.010924 1.800869 -0.704935 7 8 0 1.294027 0.627544 0.043584 8 1 0 1.468381 0.996664 0.916237 9 1 0 -0.086648 -0.495446 -0.910079 10 1 0 -0.112996 -0.688335 0.843405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524133 0.000000 3 S 2.812620 1.837793 0.000000 4 H 2.992965 2.404885 1.344430 0.000000 5 H 2.174714 1.091611 2.427739 2.649086 0.000000 6 H 2.154584 1.090716 2.367839 3.302177 1.762095 7 O 1.425696 2.444670 4.097109 4.313810 2.741443 8 H 1.965373 2.693252 4.409276 4.451272 2.593688 9 H 1.089797 2.154404 2.985007 3.364509 3.070152 10 H 1.096698 2.165522 3.024097 2.702254 2.538148 6 7 8 9 10 6 H 0.000000 7 O 2.692540 0.000000 8 H 3.069511 0.963417 0.000000 9 H 2.483835 2.019119 2.824878 0.000000 10 H 3.065904 2.085897 2.311985 1.764258 0.000000 Stoichiometry C2H6OS Framework group C1[X(C2H6OS)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.040656 -0.492460 -0.048546 2 6 0 -0.023799 0.595167 0.035030 3 16 0 -1.738269 -0.058792 -0.067001 4 1 0 -1.717180 -0.751426 1.085087 5 1 0 0.082401 1.187581 0.945734 6 1 0 0.071398 1.272887 -0.814261 7 8 0 2.357277 0.053489 -0.081050 8 1 0 2.560478 0.440561 0.777470 9 1 0 0.925317 -1.053976 -0.975397 10 1 0 0.930539 -1.199117 0.782872 --------------------------------------------------------------------- Rotational constants (GHZ): 26.7451905 2.3517083 2.2619121 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 152 symmetry adapted basis functions of A symmetry. 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.1464171581 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.14D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44377/Gau-3542029.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000893 -0.000018 0.000005 Ang= -0.10 deg. Keep R1 ints in memory in canonical form, NReq=83432991. 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. SCF Done: E(RB3LYP) = -553.313246360 A.U. after 8 cycles NFock= 8 Conv=0.46D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000140243 -0.000081419 0.000040989 2 6 -0.000063361 -0.000017359 -0.000006915 3 16 0.000022877 0.000046566 -0.000002005 4 1 0.000009738 0.000001434 -0.000001266 5 1 0.000010018 -0.000003301 0.000011755 6 1 0.000000971 -0.000016262 -0.000002377 7 8 0.000097741 0.000048519 -0.000040152 8 1 -0.000013696 -0.000004960 0.000010139 9 1 0.000049821 0.000013601 0.000005685 10 1 0.000026133 0.000013182 -0.000015855 ------------------------------------------------------------------- Cartesian Forces: Max 0.000140243 RMS 0.000042150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000094083 RMS 0.000028034 Search for a local minimum. Step number 7 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.20D-06 DEPred=-8.76D-07 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 1.59D-02 DXNew= 4.7568D-01 4.7764D-02 Trust test= 1.38D+00 RLast= 1.59D-02 DXMaxT set to 2.83D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00270 0.00300 0.00538 0.04721 0.05281 Eigenvalues --- 0.05794 0.05866 0.11287 0.12247 0.13936 Eigenvalues --- 0.14150 0.16098 0.16752 0.18365 0.23986 Eigenvalues --- 0.26059 0.26413 0.32187 0.33996 0.34654 Eigenvalues --- 0.34793 0.35038 0.40931 0.55125 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 RFO step: Lambda=-1.96183471D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.16987 -0.07484 -0.17186 0.06554 0.01128 Iteration 1 RMS(Cart)= 0.00040377 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88019 0.00002 0.00008 -0.00002 0.00006 2.88025 R2 2.69417 0.00009 0.00017 0.00015 0.00031 2.69449 R3 2.05942 -0.00002 -0.00001 -0.00003 -0.00004 2.05938 R4 2.07246 -0.00002 -0.00006 -0.00003 -0.00009 2.07237 R5 3.47292 -0.00005 -0.00000 -0.00022 -0.00023 3.47270 R6 2.06285 0.00001 -0.00001 0.00002 0.00001 2.06286 R7 2.06115 -0.00001 -0.00004 0.00001 -0.00003 2.06112 R8 2.54060 -0.00000 -0.00001 0.00000 -0.00001 2.54060 R9 1.82059 0.00001 0.00000 0.00000 0.00000 1.82060 A1 1.95299 -0.00004 -0.00064 0.00017 -0.00047 1.95251 A2 1.91814 0.00004 0.00023 0.00010 0.00033 1.91848 A3 1.92636 0.00003 0.00016 0.00016 0.00032 1.92667 A4 1.85007 -0.00003 0.00015 -0.00041 -0.00026 1.84980 A5 1.93559 0.00000 -0.00000 -0.00008 -0.00008 1.93550 A6 1.87772 -0.00001 0.00014 0.00004 0.00018 1.87791 A7 1.97639 0.00008 0.00035 0.00012 0.00048 1.97687 A8 1.94451 -0.00003 -0.00022 -0.00003 -0.00026 1.94425 A9 1.91744 -0.00002 -0.00024 -0.00001 -0.00025 1.91720 A10 1.90730 -0.00002 0.00001 0.00003 0.00004 1.90734 A11 1.83309 -0.00002 0.00000 -0.00010 -0.00010 1.83299 A12 1.87959 0.00002 0.00010 -0.00002 0.00008 1.87967 A13 1.69221 -0.00002 -0.00002 -0.00009 -0.00011 1.69210 A14 1.90532 -0.00003 -0.00011 -0.00009 -0.00021 1.90511 D1 3.05487 -0.00001 0.00011 -0.00027 -0.00016 3.05470 D2 -1.06992 -0.00000 0.00022 -0.00017 0.00005 -1.06987 D3 1.01153 -0.00001 0.00005 -0.00022 -0.00018 1.01135 D4 1.00441 0.00002 0.00018 0.00007 0.00024 1.00465 D5 -3.12037 0.00003 0.00028 0.00017 0.00046 -3.11992 D6 -1.03893 0.00002 0.00011 0.00012 0.00023 -1.03870 D7 -1.06385 -0.00002 -0.00024 -0.00014 -0.00038 -1.06423 D8 1.09455 -0.00000 -0.00014 -0.00003 -0.00017 1.09439 D9 -3.10718 -0.00002 -0.00031 -0.00009 -0.00039 -3.10758 D10 1.20839 0.00000 0.00079 0.00011 0.00089 1.20928 D11 -2.98394 0.00001 0.00080 0.00006 0.00087 -2.98308 D12 -0.95090 -0.00001 0.00105 -0.00016 0.00089 -0.95002 D13 1.14181 -0.00000 -0.00072 0.00002 -0.00069 1.14111 D14 -1.03686 -0.00000 -0.00069 -0.00004 -0.00073 -1.03760 D15 -3.04915 -0.00000 -0.00081 0.00002 -0.00079 -3.04994 Item Value Threshold Converged? Maximum Force 0.000094 0.000002 NO RMS Force 0.000028 0.000001 NO Maximum Displacement 0.001263 0.000006 NO RMS Displacement 0.000404 0.000004 NO Predicted change in Energy=-9.777638D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006657 0.043434 0.033691 2 6 0 -1.103776 1.097609 0.123798 3 16 0 -2.796316 0.398920 -0.031721 4 1 0 -2.778321 -0.324726 1.101194 5 1 0 -1.033022 1.667725 1.052017 6 1 0 -1.010852 1.800561 -0.704967 7 8 0 1.293799 0.628074 0.043402 8 1 0 1.468204 0.996610 0.916294 9 1 0 -0.086321 -0.495654 -0.910050 10 1 0 -0.112551 -0.688429 0.843510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524164 0.000000 3 S 2.812979 1.837673 0.000000 4 H 2.992863 2.404671 1.344427 0.000000 5 H 2.174565 1.091618 2.427665 2.649216 0.000000 6 H 2.154418 1.090700 2.367644 3.301970 1.762138 7 O 1.425862 2.444441 4.097218 4.313805 2.740853 8 H 1.965387 2.693201 4.409319 4.451190 2.593250 9 H 1.089775 2.154656 2.985933 3.364696 3.070205 10 H 1.096651 2.165743 3.025054 2.702778 2.538149 6 7 8 9 10 6 H 0.000000 7 O 2.691877 0.000000 8 H 3.069291 0.963419 0.000000 9 H 2.483832 2.019051 2.824700 0.000000 10 H 3.065908 2.085946 2.311588 1.764319 0.000000 Stoichiometry C2H6OS Framework group C1[X(C2H6OS)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.040794 -0.492804 -0.048585 2 6 0 -0.023813 0.594704 0.035158 3 16 0 -1.738407 -0.058576 -0.066994 4 1 0 -1.717112 -0.752152 1.084519 5 1 0 0.082630 1.186940 0.945958 6 1 0 0.071559 1.272454 -0.814069 7 8 0 2.357240 0.053999 -0.081111 8 1 0 2.560381 0.440343 0.777754 9 1 0 0.926000 -1.054190 -0.975558 10 1 0 0.931240 -1.199570 0.782754 --------------------------------------------------------------------- Rotational constants (GHZ): 26.7493326 2.3515169 2.2617592 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 152 symmetry adapted basis functions of A symmetry. 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.1437670710 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.14D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44377/Gau-3542029.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000127 -0.000001 -0.000013 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=83432991. 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. SCF Done: E(RB3LYP) = -553.313246474 A.U. after 6 cycles NFock= 6 Conv=0.73D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000055889 0.000001753 0.000008881 2 6 -0.000025997 -0.000025474 -0.000007545 3 16 0.000014854 0.000009393 0.000005028 4 1 -0.000003615 -0.000002874 0.000000140 5 1 0.000003847 0.000003170 0.000003256 6 1 0.000005232 0.000000618 0.000000124 7 8 0.000044743 0.000003068 -0.000010894 8 1 -0.000001264 0.000002645 0.000003813 9 1 0.000011319 0.000005299 0.000001419 10 1 0.000006770 0.000002403 -0.000004223 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055889 RMS 0.000015692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000041729 RMS 0.000009282 Search for a local minimum. Step number 8 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -1.14D-07 DEPred=-9.78D-08 R= 1.17D+00 Trust test= 1.17D+00 RLast= 2.41D-03 DXMaxT set to 2.83D-01 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00264 0.00298 0.00538 0.04714 0.05039 Eigenvalues --- 0.05557 0.05898 0.10773 0.11943 0.13960 Eigenvalues --- 0.14050 0.16050 0.17181 0.18859 0.23879 Eigenvalues --- 0.25424 0.26158 0.32318 0.33869 0.34401 Eigenvalues --- 0.34766 0.34989 0.38837 0.55153 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 RFO step: Lambda=-1.17823392D-08. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 6 DidBck=F Rises=F RFO-DIIS coefs: 1.43509 -0.51685 0.08176 0.00000 0.00000 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00012949 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88025 -0.00001 0.00001 -0.00004 -0.00003 2.88022 R2 2.69449 0.00004 0.00009 0.00006 0.00015 2.69464 R3 2.05938 -0.00000 -0.00001 -0.00000 -0.00002 2.05936 R4 2.07237 -0.00001 -0.00002 -0.00000 -0.00002 2.07235 R5 3.47270 -0.00001 -0.00011 0.00002 -0.00009 3.47261 R6 2.06286 0.00000 0.00001 0.00000 0.00002 2.06288 R7 2.06112 0.00000 -0.00001 0.00001 0.00000 2.06113 R8 2.54060 0.00000 -0.00000 0.00001 0.00001 2.54060 R9 1.82060 0.00000 0.00001 0.00001 0.00001 1.82061 A1 1.95251 0.00002 -0.00005 0.00009 0.00004 1.95255 A2 1.91848 0.00000 0.00010 -0.00004 0.00006 1.91854 A3 1.92667 0.00000 0.00010 -0.00004 0.00006 1.92673 A4 1.84980 -0.00001 -0.00016 0.00003 -0.00013 1.84967 A5 1.93550 -0.00001 -0.00004 -0.00003 -0.00007 1.93543 A6 1.87791 0.00000 0.00005 -0.00001 0.00004 1.87794 A7 1.97687 0.00001 0.00013 -0.00001 0.00012 1.97699 A8 1.94425 -0.00001 -0.00005 -0.00002 -0.00006 1.94419 A9 1.91720 -0.00001 -0.00005 -0.00004 -0.00009 1.91711 A10 1.90734 -0.00000 0.00001 0.00001 0.00002 1.90736 A11 1.83299 -0.00000 -0.00006 0.00010 0.00003 1.83303 A12 1.87967 0.00000 0.00001 -0.00004 -0.00003 1.87965 A13 1.69210 0.00001 -0.00008 0.00018 0.00010 1.69220 A14 1.90511 -0.00000 -0.00007 0.00004 -0.00003 1.90508 D1 3.05470 -0.00000 -0.00008 0.00007 -0.00001 3.05470 D2 -1.06987 0.00000 -0.00000 0.00007 0.00007 -1.06980 D3 1.01135 -0.00001 -0.00005 -0.00002 -0.00007 1.01129 D4 1.00465 0.00000 0.00008 0.00001 0.00009 1.00475 D5 -3.11992 0.00001 0.00016 -0.00000 0.00016 -3.11975 D6 -1.03870 -0.00000 0.00012 -0.00009 0.00003 -1.03866 D7 -1.06423 -0.00000 -0.00010 0.00007 -0.00003 -1.06425 D8 1.09439 0.00000 -0.00002 0.00007 0.00004 1.09443 D9 -3.10758 -0.00000 -0.00007 -0.00002 -0.00009 -3.10766 D10 1.20928 -0.00000 -0.00030 -0.00004 -0.00035 1.20894 D11 -2.98308 0.00000 -0.00030 -0.00002 -0.00033 -2.98341 D12 -0.95002 -0.00001 -0.00036 -0.00004 -0.00040 -0.95041 D13 1.14111 0.00000 -0.00009 -0.00012 -0.00021 1.14090 D14 -1.03760 -0.00000 -0.00013 -0.00010 -0.00023 -1.03783 D15 -3.04994 -0.00000 -0.00012 -0.00011 -0.00023 -3.05017 Item Value Threshold Converged? Maximum Force 0.000042 0.000002 NO RMS Force 0.000009 0.000001 NO Maximum Displacement 0.000412 0.000006 NO RMS Displacement 0.000129 0.000004 NO Predicted change in Energy=-8.414778D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006694 0.043396 0.033711 2 6 0 -1.103799 1.097559 0.123826 3 16 0 -2.796384 0.399091 -0.031644 4 1 0 -2.778465 -0.324822 1.101105 5 1 0 -1.032933 1.667693 1.052037 6 1 0 -1.010774 1.800497 -0.704941 7 8 0 1.293857 0.628021 0.043394 8 1 0 1.468147 0.996828 0.916203 9 1 0 -0.086258 -0.495667 -0.910043 10 1 0 -0.112509 -0.688471 0.843520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524145 0.000000 3 S 2.813034 1.837627 0.000000 4 H 2.992930 2.404735 1.344430 0.000000 5 H 2.174510 1.091627 2.427647 2.649416 0.000000 6 H 2.154341 1.090701 2.367630 3.302047 1.762129 7 O 1.425943 2.444523 4.097330 4.313985 2.740845 8 H 1.965446 2.693123 4.409300 4.451366 2.593050 9 H 1.089766 2.154679 2.986128 3.364800 3.070191 10 H 1.096639 2.165760 3.025208 2.702945 2.538142 6 7 8 9 10 6 H 0.000000 7 O 2.691844 0.000000 8 H 3.069045 0.963426 0.000000 9 H 2.483780 2.019018 2.824692 0.000000 10 H 3.065872 2.085958 2.311707 1.764325 0.000000 Stoichiometry C2H6OS Framework group C1[X(C2H6OS)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.040802 -0.492830 -0.048577 2 6 0 -0.023848 0.594611 0.035163 3 16 0 -1.738444 -0.058533 -0.066991 4 1 0 -1.717225 -0.752390 1.084358 5 1 0 0.082657 1.186856 0.945961 6 1 0 0.071609 1.272358 -0.814058 7 8 0 2.357316 0.054023 -0.081097 8 1 0 2.560308 0.440640 0.777688 9 1 0 0.926158 -1.054189 -0.975574 10 1 0 0.931345 -1.199617 0.782740 --------------------------------------------------------------------- Rotational constants (GHZ): 26.7512694 2.3514069 2.2616612 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 152 symmetry adapted basis functions of A symmetry. 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.1421415759 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.14D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44377/Gau-3542029.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000009 0.000002 -0.000002 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=83432991. 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. SCF Done: E(RB3LYP) = -553.313246484 A.U. after 6 cycles NFock= 6 Conv=0.43D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007427 0.000002090 0.000002970 2 6 -0.000001846 -0.000007249 0.000003350 3 16 0.000004721 0.000001561 -0.000003482 4 1 0.000002654 0.000000553 0.000001099 5 1 0.000000450 0.000001718 0.000000160 6 1 -0.000003073 0.000002291 0.000000027 7 8 0.000003124 -0.000000675 -0.000002930 8 1 -0.000001954 -0.000000476 -0.000000268 9 1 0.000001495 0.000000958 -0.000000800 10 1 0.000001856 -0.000000772 -0.000000127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007427 RMS 0.000002766 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007411 RMS 0.000002212 Search for a local minimum. Step number 9 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -9.64D-09 DEPred=-8.41D-09 R= 1.15D+00 Trust test= 1.15D+00 RLast= 8.34D-04 DXMaxT set to 2.83D-01 ITU= 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00269 0.00305 0.00538 0.04550 0.05054 Eigenvalues --- 0.05514 0.05922 0.10866 0.11720 0.13957 Eigenvalues --- 0.14115 0.15843 0.18278 0.18989 0.21932 Eigenvalues --- 0.25763 0.26137 0.32549 0.33885 0.34469 Eigenvalues --- 0.34879 0.34933 0.37501 0.55185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 RFO step: Lambda=-8.11486395D-10. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 0.98894 -0.03830 0.04936 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003681 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88022 -0.00000 -0.00000 -0.00001 -0.00001 2.88021 R2 2.69464 0.00000 -0.00002 0.00002 0.00001 2.69465 R3 2.05936 -0.00000 0.00000 -0.00000 -0.00000 2.05936 R4 2.07235 0.00000 0.00000 -0.00000 0.00000 2.07235 R5 3.47261 -0.00001 0.00001 -0.00005 -0.00004 3.47257 R6 2.06288 0.00000 -0.00000 0.00000 0.00000 2.06288 R7 2.06113 0.00000 0.00000 0.00000 0.00001 2.06113 R8 2.54060 0.00000 0.00000 0.00000 0.00000 2.54060 R9 1.82061 -0.00000 -0.00000 0.00000 -0.00000 1.82061 A1 1.95255 0.00000 0.00002 -0.00001 0.00001 1.95256 A2 1.91854 0.00000 -0.00002 0.00002 0.00000 1.91854 A3 1.92673 0.00000 -0.00002 0.00003 0.00002 1.92675 A4 1.84967 -0.00000 0.00001 -0.00004 -0.00003 1.84965 A5 1.93543 -0.00000 0.00000 -0.00001 -0.00001 1.93542 A6 1.87794 0.00000 -0.00001 0.00001 0.00000 1.87794 A7 1.97699 -0.00000 -0.00002 0.00001 -0.00002 1.97697 A8 1.94419 0.00000 0.00001 0.00000 0.00001 1.94420 A9 1.91711 0.00000 0.00001 0.00000 0.00002 1.91713 A10 1.90736 0.00000 -0.00000 0.00002 0.00002 1.90738 A11 1.83303 -0.00000 0.00000 -0.00002 -0.00002 1.83301 A12 1.87965 -0.00000 -0.00000 -0.00001 -0.00002 1.87963 A13 1.69220 -0.00001 0.00000 -0.00004 -0.00003 1.69216 A14 1.90508 -0.00000 0.00001 -0.00004 -0.00002 1.90506 D1 3.05470 -0.00000 0.00001 -0.00006 -0.00005 3.05465 D2 -1.06980 -0.00000 -0.00000 -0.00003 -0.00003 -1.06983 D3 1.01129 0.00000 0.00001 -0.00004 -0.00003 1.01126 D4 1.00475 -0.00000 -0.00001 -0.00001 -0.00002 1.00472 D5 -3.11975 0.00000 -0.00002 0.00002 -0.00000 -3.11976 D6 -1.03866 0.00000 -0.00001 0.00001 -0.00000 -1.03867 D7 -1.06425 -0.00000 0.00002 -0.00006 -0.00004 -1.06429 D8 1.09443 -0.00000 0.00001 -0.00003 -0.00002 1.09441 D9 -3.10766 0.00000 0.00002 -0.00004 -0.00002 -3.10768 D10 1.20894 0.00000 -0.00004 -0.00001 -0.00005 1.20889 D11 -2.98341 0.00000 -0.00004 -0.00002 -0.00006 -2.98346 D12 -0.95041 -0.00000 -0.00004 -0.00003 -0.00007 -0.95048 D13 1.14090 0.00000 0.00004 0.00008 0.00011 1.14101 D14 -1.03783 -0.00000 0.00004 0.00005 0.00009 -1.03774 D15 -3.05017 0.00000 0.00004 0.00007 0.00011 -3.05006 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000130 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-5.989036D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006698 0.043389 0.033718 2 6 0 -1.103801 1.097545 0.123840 3 16 0 -2.796354 0.399063 -0.031692 4 1 0 -2.778467 -0.324753 1.101119 5 1 0 -1.032956 1.667674 1.052057 6 1 0 -1.010786 1.800507 -0.704911 7 8 0 1.293862 0.628005 0.043380 8 1 0 1.468128 0.996846 0.916179 9 1 0 -0.086253 -0.495663 -0.910042 10 1 0 -0.112490 -0.688490 0.843520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524140 0.000000 3 S 2.812999 1.837607 0.000000 4 H 2.992921 2.404685 1.344430 0.000000 5 H 2.174516 1.091629 2.427645 2.649336 0.000000 6 H 2.154351 1.090704 2.367598 3.301995 1.762122 7 O 1.425947 2.444531 4.097306 4.313980 2.740880 8 H 1.965433 2.693095 4.409264 4.451337 2.593047 9 H 1.089766 2.154676 2.986081 3.364817 3.070196 10 H 1.096640 2.165769 3.025209 2.702978 2.538159 6 7 8 9 10 6 H 0.000000 7 O 2.691858 0.000000 8 H 3.069009 0.963426 0.000000 9 H 2.483795 2.019000 2.824671 0.000000 10 H 3.065890 2.085956 2.311707 1.764327 0.000000 Stoichiometry C2H6OS Framework group C1[X(C2H6OS)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.040786 -0.492826 -0.048543 2 6 0 -0.023858 0.594615 0.035171 3 16 0 -1.738426 -0.058545 -0.067003 4 1 0 -1.717227 -0.752257 1.084433 5 1 0 0.082636 1.186892 0.945951 6 1 0 0.071583 1.272353 -0.814063 7 8 0 2.357309 0.054013 -0.081118 8 1 0 2.560288 0.440697 0.777639 9 1 0 0.926141 -1.054211 -0.975523 10 1 0 0.931357 -1.199592 0.782796 --------------------------------------------------------------------- Rotational constants (GHZ): 26.7511630 2.3514373 2.2616914 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 152 symmetry adapted basis functions of A symmetry. 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.1428460261 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.14D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44377/Gau-3542029.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000019 0.000000 -0.000001 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=83432991. 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. SCF Done: E(RB3LYP) = -553.313246484 A.U. after 5 cycles NFock= 5 Conv=0.56D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000542 0.000000788 -0.000002044 2 6 0.000000238 -0.000000946 0.000000013 3 16 0.000000127 -0.000000996 0.000001111 4 1 -0.000000269 -0.000000796 0.000000133 5 1 -0.000000049 0.000000196 0.000000170 6 1 0.000000266 0.000000556 0.000000658 7 8 0.000000650 0.000000678 0.000000922 8 1 0.000000595 0.000000432 -0.000000338 9 1 -0.000001178 -0.000000115 -0.000000420 10 1 0.000000162 0.000000204 -0.000000204 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002044 RMS 0.000000682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001625 RMS 0.000000581 Search for a local minimum. Step number 10 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -4.07D-10 DEPred=-5.99D-10 R= 6.79D-01 Trust test= 6.79D-01 RLast= 2.42D-04 DXMaxT set to 2.83D-01 ITU= 0 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00269 0.00304 0.00535 0.04516 0.05051 Eigenvalues --- 0.05653 0.06058 0.10936 0.11718 0.14055 Eigenvalues --- 0.14157 0.16029 0.17877 0.19472 0.21553 Eigenvalues --- 0.25808 0.26160 0.32109 0.33893 0.34491 Eigenvalues --- 0.34682 0.34946 0.37618 0.55213 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 RFO step: Lambda=-4.96278562D-11. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.69385443D-03 Quartic linear search produced a step of -0.21177. Iteration 1 RMS(Cart)= 0.00003557 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88021 -0.00000 0.00000 -0.00000 -0.00000 2.88020 R2 2.69465 0.00000 -0.00000 0.00000 0.00000 2.69465 R3 2.05936 0.00000 0.00000 0.00000 0.00000 2.05936 R4 2.07235 -0.00000 -0.00000 0.00000 -0.00000 2.07235 R5 3.47257 0.00000 0.00001 -0.00001 0.00000 3.47258 R6 2.06288 0.00000 -0.00000 0.00000 0.00000 2.06288 R7 2.06113 0.00000 -0.00000 0.00000 0.00000 2.06113 R8 2.54060 0.00000 -0.00000 0.00000 0.00000 2.54060 R9 1.82061 0.00000 0.00000 -0.00000 -0.00000 1.82061 A1 1.95256 0.00000 -0.00000 0.00001 0.00000 1.95257 A2 1.91854 -0.00000 -0.00000 -0.00000 -0.00000 1.91854 A3 1.92675 -0.00000 -0.00000 -0.00000 -0.00001 1.92674 A4 1.84965 0.00000 0.00001 0.00000 0.00001 1.84966 A5 1.93542 -0.00000 0.00000 -0.00001 -0.00000 1.93542 A6 1.87794 0.00000 -0.00000 -0.00000 -0.00000 1.87794 A7 1.97697 -0.00000 0.00000 -0.00001 -0.00000 1.97697 A8 1.94420 0.00000 -0.00000 0.00001 0.00000 1.94420 A9 1.91713 -0.00000 -0.00000 0.00000 -0.00000 1.91713 A10 1.90738 0.00000 -0.00000 0.00001 0.00000 1.90738 A11 1.83301 0.00000 0.00000 -0.00000 0.00000 1.83301 A12 1.87963 -0.00000 0.00000 -0.00001 -0.00000 1.87963 A13 1.69216 0.00000 0.00001 -0.00000 0.00000 1.69217 A14 1.90506 0.00000 0.00001 0.00000 0.00001 1.90507 D1 3.05465 0.00000 0.00001 0.00001 0.00002 3.05466 D2 -1.06983 0.00000 0.00001 0.00001 0.00002 -1.06981 D3 1.01126 0.00000 0.00001 0.00001 0.00002 1.01127 D4 1.00472 -0.00000 0.00001 -0.00000 0.00000 1.00472 D5 -3.11976 -0.00000 0.00000 0.00000 0.00000 -3.11975 D6 -1.03867 -0.00000 0.00000 0.00000 0.00000 -1.03867 D7 -1.06429 0.00000 0.00001 0.00000 0.00001 -1.06428 D8 1.09441 0.00000 0.00000 0.00001 0.00001 1.09442 D9 -3.10768 -0.00000 0.00000 0.00001 0.00001 -3.10767 D10 1.20889 -0.00000 0.00001 0.00004 0.00005 1.20894 D11 -2.98346 -0.00000 0.00001 0.00004 0.00005 -2.98341 D12 -0.95048 0.00000 0.00002 0.00004 0.00005 -0.95043 D13 1.14101 0.00000 -0.00002 -0.00007 -0.00009 1.14092 D14 -1.03774 -0.00000 -0.00002 -0.00008 -0.00010 -1.03783 D15 -3.05006 -0.00000 -0.00002 -0.00007 -0.00010 -3.05015 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000122 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.139280D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006708 0.043400 0.033722 2 6 0 -1.103804 1.097562 0.123836 3 16 0 -2.796360 0.399079 -0.031669 4 1 0 -2.778423 -0.324818 1.101090 5 1 0 -1.032948 1.667709 1.052041 6 1 0 -1.010790 1.800509 -0.704928 7 8 0 1.293858 0.628004 0.043383 8 1 0 1.468147 0.996812 0.916191 9 1 0 -0.086275 -0.495665 -0.910031 10 1 0 -0.112509 -0.688467 0.843534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524138 0.000000 3 S 2.812996 1.837609 0.000000 4 H 2.992869 2.404691 1.344430 0.000000 5 H 2.174517 1.091629 2.427647 2.649387 0.000000 6 H 2.154348 1.090704 2.367602 3.302005 1.762120 7 O 1.425948 2.444533 4.097307 4.313941 2.740877 8 H 1.965437 2.693123 4.409280 4.451320 2.593074 9 H 1.089767 2.154673 2.986076 3.364737 3.070196 10 H 1.096640 2.165763 3.025194 2.702901 2.538159 6 7 8 9 10 6 H 0.000000 7 O 2.691866 0.000000 8 H 3.069053 0.963426 0.000000 9 H 2.483789 2.019009 2.824678 0.000000 10 H 3.065884 2.085954 2.311692 1.764327 0.000000 Stoichiometry C2H6OS Framework group C1[X(C2H6OS)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.040782 -0.492819 -0.048560 2 6 0 -0.023859 0.594621 0.035176 3 16 0 -1.738427 -0.058541 -0.066997 4 1 0 -1.717183 -0.752372 1.084367 5 1 0 0.082642 1.186888 0.945962 6 1 0 0.071581 1.272370 -0.814049 7 8 0 2.357309 0.054012 -0.081114 8 1 0 2.560306 0.440638 0.777666 9 1 0 0.926130 -1.054188 -0.975550 10 1 0 0.931345 -1.199599 0.782766 --------------------------------------------------------------------- Rotational constants (GHZ): 26.7511502 2.3514390 2.2616906 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 152 symmetry adapted basis functions of A symmetry. 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.1428418695 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.14D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44377/Gau-3542029.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000015 -0.000001 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=83432991. 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. SCF Done: E(RB3LYP) = -553.313246484 A.U. after 4 cycles NFock= 4 Conv=0.77D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000478 0.000000118 -0.000000228 2 6 -0.000000076 -0.000000255 0.000000331 3 16 0.000000389 -0.000000687 0.000000161 4 1 0.000000095 -0.000000357 0.000000440 5 1 0.000000104 -0.000000222 0.000000402 6 1 -0.000000447 0.000000571 0.000000477 7 8 0.000000204 0.000000229 -0.000000443 8 1 -0.000000149 0.000000344 -0.000000394 9 1 -0.000000086 0.000000431 -0.000000394 10 1 0.000000443 -0.000000171 -0.000000351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000687 RMS 0.000000352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000454 RMS 0.000000161 Search for a local minimum. Step number 11 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 DE= -1.59D-10 DEPred=-2.14D-11 R= 7.42D+00 Trust test= 7.42D+00 RLast= 1.92D-04 DXMaxT set to 2.83D-01 ITU= 0 0 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00264 0.00310 0.00523 0.04505 0.05067 Eigenvalues --- 0.05662 0.05994 0.10909 0.11697 0.14025 Eigenvalues --- 0.14138 0.16134 0.17228 0.19255 0.21868 Eigenvalues --- 0.25142 0.26134 0.31423 0.33935 0.34393 Eigenvalues --- 0.34561 0.34979 0.37780 0.55242 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-9.38050866D-12. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.64086264D-03 Quartic linear search produced a step of -0.09522. Iteration 1 RMS(Cart)= 0.00000523 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88020 -0.00000 0.00000 -0.00000 -0.00000 2.88020 R2 2.69465 0.00000 -0.00000 0.00000 0.00000 2.69465 R3 2.05936 0.00000 -0.00000 0.00000 0.00000 2.05936 R4 2.07235 0.00000 0.00000 0.00000 0.00000 2.07235 R5 3.47258 -0.00000 -0.00000 -0.00000 -0.00000 3.47258 R6 2.06288 0.00000 -0.00000 0.00000 0.00000 2.06288 R7 2.06113 0.00000 -0.00000 0.00000 0.00000 2.06113 R8 2.54060 0.00000 -0.00000 0.00000 0.00000 2.54060 R9 1.82061 -0.00000 0.00000 -0.00000 -0.00000 1.82061 A1 1.95257 -0.00000 -0.00000 0.00000 -0.00000 1.95257 A2 1.91854 0.00000 0.00000 -0.00000 0.00000 1.91854 A3 1.92674 0.00000 0.00000 0.00000 0.00000 1.92674 A4 1.84966 0.00000 -0.00000 0.00000 -0.00000 1.84966 A5 1.93542 0.00000 0.00000 -0.00000 -0.00000 1.93542 A6 1.87794 -0.00000 0.00000 -0.00000 0.00000 1.87794 A7 1.97697 -0.00000 0.00000 -0.00000 -0.00000 1.97697 A8 1.94420 0.00000 -0.00000 0.00000 0.00000 1.94420 A9 1.91713 0.00000 0.00000 0.00000 0.00000 1.91713 A10 1.90738 0.00000 -0.00000 0.00000 0.00000 1.90738 A11 1.83301 0.00000 -0.00000 0.00000 0.00000 1.83301 A12 1.87963 -0.00000 0.00000 -0.00000 -0.00000 1.87962 A13 1.69217 0.00000 -0.00000 0.00000 0.00000 1.69217 A14 1.90507 -0.00000 -0.00000 -0.00000 -0.00000 1.90506 D1 3.05466 -0.00000 -0.00000 -0.00000 -0.00000 3.05466 D2 -1.06981 -0.00000 -0.00000 -0.00000 -0.00000 -1.06982 D3 1.01127 -0.00000 -0.00000 -0.00000 -0.00000 1.01127 D4 1.00472 -0.00000 -0.00000 -0.00000 -0.00000 1.00472 D5 -3.11975 0.00000 -0.00000 -0.00000 -0.00000 -3.11975 D6 -1.03867 0.00000 -0.00000 -0.00000 -0.00000 -1.03867 D7 -1.06428 -0.00000 -0.00000 -0.00000 -0.00000 -1.06429 D8 1.09442 -0.00000 -0.00000 -0.00000 -0.00000 1.09442 D9 -3.10767 -0.00000 -0.00000 -0.00000 -0.00000 -3.10768 D10 1.20894 -0.00000 -0.00000 0.00000 -0.00000 1.20893 D11 -2.98341 -0.00000 -0.00000 0.00000 -0.00000 -2.98341 D12 -0.95043 -0.00000 -0.00001 0.00000 -0.00000 -0.95043 D13 1.14092 0.00000 0.00001 0.00001 0.00002 1.14094 D14 -1.03783 0.00000 0.00001 0.00001 0.00002 -1.03782 D15 -3.05015 0.00000 0.00001 0.00001 0.00002 -3.05014 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000016 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.772048D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006707 0.043399 0.033721 2 6 0 -1.103804 1.097560 0.123837 3 16 0 -2.796357 0.399074 -0.031674 4 1 0 -2.778432 -0.324810 1.101094 5 1 0 -1.032950 1.667706 1.052043 6 1 0 -1.010790 1.800510 -0.704925 7 8 0 1.293859 0.628005 0.043382 8 1 0 1.468146 0.996815 0.916189 9 1 0 -0.086274 -0.495665 -0.910032 10 1 0 -0.112506 -0.688469 0.843533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524138 0.000000 3 S 2.812993 1.837608 0.000000 4 H 2.992878 2.404692 1.344430 0.000000 5 H 2.174517 1.091629 2.427648 2.649383 0.000000 6 H 2.154349 1.090705 2.367603 3.302006 1.762119 7 O 1.425948 2.444533 4.097306 4.313950 2.740878 8 H 1.965437 2.693120 4.409278 4.451326 2.593074 9 H 1.089767 2.154673 2.986071 3.364748 3.070196 10 H 1.096640 2.165764 3.025194 2.702915 2.538159 6 7 8 9 10 6 H 0.000000 7 O 2.691865 0.000000 8 H 3.069049 0.963426 0.000000 9 H 2.483791 2.019009 2.824677 0.000000 10 H 3.065885 2.085954 2.311692 1.764327 0.000000 Stoichiometry C2H6OS Framework group C1[X(C2H6OS)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.040781 -0.492819 -0.048557 2 6 0 -0.023858 0.594622 0.035176 3 16 0 -1.738426 -0.058542 -0.066998 4 1 0 -1.717193 -0.752353 1.084378 5 1 0 0.082641 1.186892 0.945960 6 1 0 0.071582 1.272370 -0.814050 7 8 0 2.357309 0.054011 -0.081115 8 1 0 2.560305 0.440643 0.777662 9 1 0 0.926128 -1.054192 -0.975545 10 1 0 0.931345 -1.199596 0.782773 --------------------------------------------------------------------- Rotational constants (GHZ): 26.7511226 2.3514409 2.2616926 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 152 symmetry adapted basis functions of A symmetry. 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.1428685801 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.14D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44377/Gau-3542029.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000002 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=83432991. 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. SCF Done: E(RB3LYP) = -553.313246484 A.U. after 3 cycles NFock= 3 Conv=0.96D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000007 0.000000162 -0.000000271 2 6 -0.000000084 -0.000000034 0.000000247 3 16 0.000000037 -0.000000529 0.000000228 4 1 0.000000238 -0.000000359 0.000000386 5 1 -0.000000013 -0.000000402 0.000000433 6 1 -0.000000454 0.000000292 0.000000498 7 8 0.000000109 0.000000187 -0.000000322 8 1 -0.000000056 0.000000353 -0.000000418 9 1 -0.000000133 0.000000422 -0.000000365 10 1 0.000000363 -0.000000092 -0.000000418 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000529 RMS 0.000000307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000240 RMS 0.000000076 Search for a local minimum. Step number 12 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 12 DE= 1.80D-11 DEPred=-1.77D-11 R=-1.01D+00 Trust test=-1.01D+00 RLast= 3.22D-05 DXMaxT set to 1.41D-01 ITU= -1 0 0 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00264 0.00297 0.00525 0.04483 0.05059 Eigenvalues --- 0.05706 0.05965 0.10899 0.11708 0.13994 Eigenvalues --- 0.14129 0.16071 0.17159 0.19409 0.22080 Eigenvalues --- 0.24500 0.26129 0.31393 0.33915 0.34398 Eigenvalues --- 0.34573 0.34992 0.37670 0.55267 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-4.17911738D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.64109413D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002659 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88020 -0.00000 0.00000 0.00000 0.00000 2.88020 R2 2.69465 0.00000 0.00000 0.00000 0.00000 2.69465 R3 2.05936 -0.00000 0.00000 -0.00000 -0.00000 2.05936 R4 2.07235 0.00000 0.00000 0.00000 0.00000 2.07235 R5 3.47258 0.00000 0.00000 0.00000 0.00000 3.47258 R6 2.06288 -0.00000 0.00000 0.00000 0.00000 2.06288 R7 2.06113 0.00000 0.00000 -0.00000 -0.00000 2.06113 R8 2.54060 0.00000 0.00000 -0.00000 -0.00000 2.54060 R9 1.82061 -0.00000 0.00000 0.00000 0.00000 1.82061 A1 1.95257 -0.00000 0.00000 0.00000 0.00000 1.95257 A2 1.91854 -0.00000 0.00000 -0.00000 -0.00000 1.91854 A3 1.92674 0.00000 0.00000 0.00000 0.00000 1.92674 A4 1.84966 0.00000 0.00000 -0.00000 -0.00000 1.84965 A5 1.93542 0.00000 0.00000 0.00000 0.00000 1.93542 A6 1.87794 0.00000 0.00000 -0.00000 -0.00000 1.87794 A7 1.97697 -0.00000 0.00000 0.00000 0.00000 1.97697 A8 1.94420 -0.00000 0.00000 0.00000 0.00000 1.94421 A9 1.91713 0.00000 0.00000 0.00000 0.00000 1.91713 A10 1.90738 0.00000 0.00000 -0.00000 -0.00000 1.90738 A11 1.83301 -0.00000 0.00000 0.00000 0.00000 1.83301 A12 1.87962 -0.00000 0.00000 -0.00000 -0.00000 1.87962 A13 1.69217 -0.00000 0.00000 0.00000 0.00000 1.69217 A14 1.90506 -0.00000 0.00000 -0.00000 -0.00000 1.90506 D1 3.05466 -0.00000 0.00000 -0.00001 -0.00001 3.05465 D2 -1.06982 -0.00000 0.00000 -0.00001 -0.00001 -1.06982 D3 1.01127 -0.00000 0.00000 -0.00001 -0.00001 1.01126 D4 1.00472 -0.00000 0.00000 -0.00000 -0.00000 1.00472 D5 -3.11975 -0.00000 0.00000 -0.00001 -0.00001 -3.11976 D6 -1.03867 -0.00000 0.00000 -0.00001 -0.00001 -1.03868 D7 -1.06429 -0.00000 0.00000 -0.00000 -0.00000 -1.06429 D8 1.09442 -0.00000 0.00000 -0.00001 -0.00001 1.09442 D9 -3.10768 -0.00000 0.00000 -0.00001 -0.00001 -3.10768 D10 1.20893 -0.00000 0.00000 -0.00004 -0.00004 1.20889 D11 -2.98341 -0.00000 0.00000 -0.00004 -0.00004 -2.98346 D12 -0.95043 -0.00000 0.00000 -0.00005 -0.00005 -0.95048 D13 1.14094 0.00000 0.00000 0.00007 0.00007 1.14101 D14 -1.03782 0.00000 0.00000 0.00008 0.00008 -1.03774 D15 -3.05014 0.00000 0.00000 0.00008 0.00008 -3.05006 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000088 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-3.512351D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006698 0.043393 0.033716 2 6 0 -1.103800 1.097548 0.123839 3 16 0 -2.796350 0.399057 -0.031690 4 1 0 -2.778466 -0.324763 1.101120 5 1 0 -1.032955 1.667681 1.052053 6 1 0 -1.010785 1.800511 -0.704912 7 8 0 1.293865 0.628003 0.043383 8 1 0 1.468134 0.996842 0.916182 9 1 0 -0.086262 -0.495663 -0.910042 10 1 0 -0.112496 -0.688483 0.843520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524138 0.000000 3 S 2.812994 1.837608 0.000000 4 H 2.992922 2.404693 1.344430 0.000000 5 H 2.174518 1.091629 2.427647 2.649348 0.000000 6 H 2.154350 1.090704 2.367603 3.302004 1.762119 7 O 1.425948 2.444534 4.097306 4.313983 2.740883 8 H 1.965437 2.693102 4.409267 4.451342 2.593055 9 H 1.089766 2.154673 2.986069 3.364809 3.070196 10 H 1.096640 2.165764 3.025196 2.702970 2.538158 6 7 8 9 10 6 H 0.000000 7 O 2.691864 0.000000 8 H 3.069018 0.963426 0.000000 9 H 2.483794 2.019008 2.824679 0.000000 10 H 3.065886 2.085955 2.311707 1.764327 0.000000 Stoichiometry C2H6OS Framework group C1[X(C2H6OS)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.040783 -0.492822 -0.048546 2 6 0 -0.023858 0.594619 0.035169 3 16 0 -1.738425 -0.058546 -0.067002 4 1 0 -1.717229 -0.752261 1.084433 5 1 0 0.082637 1.186901 0.945946 6 1 0 0.071585 1.272358 -0.814064 7 8 0 2.357311 0.054008 -0.081116 8 1 0 2.560293 0.440689 0.777642 9 1 0 0.926129 -1.054210 -0.975525 10 1 0 0.931348 -1.199586 0.782795 --------------------------------------------------------------------- Rotational constants (GHZ): 26.7511244 2.3514387 2.2616922 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 152 symmetry adapted basis functions of A symmetry. 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.1428403162 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.14D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44377/Gau-3542029.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000012 0.000001 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=83432991. 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. SCF Done: E(RB3LYP) = -553.313246484 A.U. after 4 cycles NFock= 4 Conv=0.65D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000039 0.000000186 -0.000000220 2 6 -0.000000023 -0.000000125 0.000000205 3 16 -0.000000101 -0.000000354 0.000000456 4 1 0.000000322 -0.000000562 0.000000234 5 1 -0.000000051 -0.000000278 0.000000343 6 1 -0.000000368 0.000000215 0.000000427 7 8 -0.000000017 0.000000403 -0.000000373 8 1 0.000000048 0.000000168 -0.000000336 9 1 -0.000000096 0.000000389 -0.000000359 10 1 0.000000324 -0.000000042 -0.000000378 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000562 RMS 0.000000289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000102 RMS 0.000000028 Search for a local minimum. Step number 13 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 13 DE= 1.19D-10 DEPred=-3.51D-11 R=-3.38D+00 Trust test=-3.38D+00 RLast= 1.54D-04 DXMaxT set to 7.07D-02 ITU= -1 -1 0 0 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00263 0.00301 0.00523 0.04498 0.05064 Eigenvalues --- 0.05773 0.05941 0.10825 0.11714 0.13990 Eigenvalues --- 0.14087 0.16069 0.16992 0.19578 0.22042 Eigenvalues --- 0.24542 0.26129 0.30957 0.33915 0.34412 Eigenvalues --- 0.34579 0.35021 0.37544 0.55280 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.38190734D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.63104276D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000104 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88020 -0.00000 0.00000 -0.00000 -0.00000 2.88020 R2 2.69465 0.00000 0.00000 0.00000 0.00000 2.69465 R3 2.05936 -0.00000 0.00000 -0.00000 -0.00000 2.05936 R4 2.07235 0.00000 0.00000 0.00000 0.00000 2.07235 R5 3.47258 0.00000 0.00000 0.00000 0.00000 3.47258 R6 2.06288 -0.00000 0.00000 -0.00000 -0.00000 2.06288 R7 2.06113 0.00000 0.00000 0.00000 0.00000 2.06113 R8 2.54060 -0.00000 0.00000 -0.00000 -0.00000 2.54060 R9 1.82061 -0.00000 0.00000 -0.00000 -0.00000 1.82061 A1 1.95257 0.00000 0.00000 0.00000 0.00000 1.95257 A2 1.91854 -0.00000 0.00000 -0.00000 -0.00000 1.91854 A3 1.92674 -0.00000 0.00000 -0.00000 -0.00000 1.92674 A4 1.84965 0.00000 0.00000 0.00000 0.00000 1.84965 A5 1.93542 -0.00000 0.00000 0.00000 0.00000 1.93542 A6 1.87794 0.00000 0.00000 0.00000 0.00000 1.87794 A7 1.97697 -0.00000 0.00000 -0.00000 -0.00000 1.97697 A8 1.94421 0.00000 0.00000 0.00000 0.00000 1.94421 A9 1.91713 -0.00000 0.00000 0.00000 0.00000 1.91713 A10 1.90738 -0.00000 0.00000 -0.00000 -0.00000 1.90738 A11 1.83301 0.00000 0.00000 0.00000 0.00000 1.83301 A12 1.87962 -0.00000 0.00000 -0.00000 -0.00000 1.87962 A13 1.69217 -0.00000 0.00000 -0.00000 -0.00000 1.69217 A14 1.90506 -0.00000 0.00000 -0.00000 -0.00000 1.90506 D1 3.05465 0.00000 0.00000 -0.00000 -0.00000 3.05465 D2 -1.06982 -0.00000 0.00000 -0.00000 -0.00000 -1.06983 D3 1.01126 -0.00000 0.00000 -0.00000 -0.00000 1.01126 D4 1.00472 0.00000 0.00000 -0.00000 -0.00000 1.00471 D5 -3.11976 -0.00000 0.00000 -0.00000 -0.00000 -3.11976 D6 -1.03868 -0.00000 0.00000 -0.00000 -0.00000 -1.03868 D7 -1.06429 0.00000 0.00000 -0.00000 -0.00000 -1.06429 D8 1.09442 -0.00000 0.00000 -0.00000 -0.00000 1.09441 D9 -3.10768 -0.00000 0.00000 -0.00000 -0.00000 -3.10769 D10 1.20889 0.00000 0.00000 0.00000 0.00000 1.20889 D11 -2.98346 -0.00000 0.00000 0.00000 0.00000 -2.98346 D12 -0.95048 0.00000 0.00000 0.00000 0.00000 -0.95048 D13 1.14101 -0.00000 0.00000 0.00000 0.00000 1.14101 D14 -1.03774 -0.00000 0.00000 0.00000 0.00000 -1.03774 D15 -3.05006 0.00000 0.00000 0.00000 0.00000 -3.05006 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000002 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-1.797166D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5241 -DE/DX = 0.0 ! ! R2 R(1,7) 1.4259 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0898 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0966 -DE/DX = 0.0 ! ! R5 R(2,3) 1.8376 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0916 -DE/DX = 0.0 ! ! R7 R(2,6) 1.0907 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3444 -DE/DX = 0.0 ! ! R9 R(7,8) 0.9634 -DE/DX = 0.0 ! ! A1 A(2,1,7) 111.8739 -DE/DX = 0.0 ! ! A2 A(2,1,9) 109.9242 -DE/DX = 0.0 ! ! A3 A(2,1,10) 110.3943 -DE/DX = 0.0 ! ! A4 A(7,1,9) 105.9774 -DE/DX = 0.0 ! ! A5 A(7,1,10) 110.8914 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.5981 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.2718 -DE/DX = 0.0 ! ! A8 A(1,2,5) 111.3948 -DE/DX = 0.0 ! ! A9 A(1,2,6) 109.8433 -DE/DX = 0.0 ! ! A10 A(3,2,5) 109.2848 -DE/DX = 0.0 ! ! A11 A(3,2,6) 105.0238 -DE/DX = 0.0 ! ! A12 A(5,2,6) 107.6945 -DE/DX = 0.0 ! ! A13 A(2,3,4) 96.9543 -DE/DX = 0.0 ! ! A14 A(1,7,8) 109.1521 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 175.0187 -DE/DX = 0.0 ! ! D2 D(7,1,2,5) -61.2964 -DE/DX = 0.0 ! ! D3 D(7,1,2,6) 57.9411 -DE/DX = 0.0 ! ! D4 D(9,1,2,3) 57.566 -DE/DX = 0.0 ! ! D5 D(9,1,2,5) -178.7492 -DE/DX = 0.0 ! ! D6 D(9,1,2,6) -59.5117 -DE/DX = 0.0 ! ! D7 D(10,1,2,3) -60.9795 -DE/DX = 0.0 ! ! D8 D(10,1,2,5) 62.7054 -DE/DX = 0.0 ! ! D9 D(10,1,2,6) -178.0571 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) 69.2643 -DE/DX = 0.0 ! ! D11 D(9,1,7,8) -170.9396 -DE/DX = 0.0 ! ! D12 D(10,1,7,8) -54.4585 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 65.3752 -DE/DX = 0.0 ! ! D14 D(5,2,3,4) -59.4581 -DE/DX = 0.0 ! ! D15 D(6,2,3,4) -174.7555 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006698 0.043393 0.033716 2 6 0 -1.103800 1.097548 0.123839 3 16 0 -2.796350 0.399057 -0.031690 4 1 0 -2.778466 -0.324763 1.101120 5 1 0 -1.032955 1.667681 1.052053 6 1 0 -1.010785 1.800511 -0.704912 7 8 0 1.293865 0.628003 0.043383 8 1 0 1.468134 0.996842 0.916182 9 1 0 -0.086262 -0.495663 -0.910042 10 1 0 -0.112496 -0.688483 0.843520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524138 0.000000 3 S 2.812994 1.837608 0.000000 4 H 2.992922 2.404693 1.344430 0.000000 5 H 2.174518 1.091629 2.427647 2.649348 0.000000 6 H 2.154350 1.090704 2.367603 3.302004 1.762119 7 O 1.425948 2.444534 4.097306 4.313983 2.740883 8 H 1.965437 2.693102 4.409267 4.451342 2.593055 9 H 1.089766 2.154673 2.986069 3.364809 3.070196 10 H 1.096640 2.165764 3.025196 2.702970 2.538158 6 7 8 9 10 6 H 0.000000 7 O 2.691864 0.000000 8 H 3.069018 0.963426 0.000000 9 H 2.483794 2.019008 2.824679 0.000000 10 H 3.065886 2.085955 2.311707 1.764327 0.000000 Stoichiometry C2H6OS Framework group C1[X(C2H6OS)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.040783 -0.492822 -0.048546 2 6 0 -0.023858 0.594619 0.035169 3 16 0 -1.738425 -0.058546 -0.067002 4 1 0 -1.717229 -0.752261 1.084433 5 1 0 0.082637 1.186901 0.945946 6 1 0 0.071585 1.272358 -0.814064 7 8 0 2.357311 0.054008 -0.081116 8 1 0 2.560293 0.440689 0.777642 9 1 0 0.926129 -1.054210 -0.975525 10 1 0 0.931348 -1.199586 0.782795 --------------------------------------------------------------------- Rotational constants (GHZ): 26.7511244 2.3514387 2.2616922 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -88.85199 -19.13745 -10.23044 -10.21116 -7.93825 Alpha occ. eigenvalues -- -5.90214 -5.89871 -5.89201 -1.03689 -0.80609 Alpha occ. eigenvalues -- -0.70384 -0.62642 -0.52919 -0.48251 -0.44682 Alpha occ. eigenvalues -- -0.42015 -0.39593 -0.35461 -0.34012 -0.29720 Alpha occ. eigenvalues -- -0.24935 Alpha virt. eigenvalues -- -0.01794 0.00257 0.01815 0.02763 0.03230 Alpha virt. eigenvalues -- 0.05291 0.06673 0.07181 0.07302 0.07903 Alpha virt. eigenvalues -- 0.09841 0.10370 0.12092 0.13279 0.15427 Alpha virt. eigenvalues -- 0.15930 0.18261 0.19014 0.20751 0.22257 Alpha virt. eigenvalues -- 0.23005 0.25735 0.27176 0.27893 0.28587 Alpha virt. eigenvalues -- 0.31022 0.33229 0.33602 0.35004 0.38838 Alpha virt. eigenvalues -- 0.39333 0.41080 0.42809 0.45851 0.46584 Alpha virt. eigenvalues -- 0.50336 0.53081 0.56388 0.58074 0.60888 Alpha virt. eigenvalues -- 0.61639 0.64710 0.67320 0.69236 0.72936 Alpha virt. eigenvalues -- 0.77082 0.80812 0.82577 0.84855 0.89083 Alpha virt. eigenvalues -- 0.92264 0.96292 0.99132 1.05433 1.07587 Alpha virt. eigenvalues -- 1.09270 1.18285 1.20386 1.26117 1.26677 Alpha virt. eigenvalues -- 1.34665 1.37074 1.43682 1.46962 1.49664 Alpha virt. eigenvalues -- 1.52920 1.59659 1.66226 1.70532 1.71463 Alpha virt. eigenvalues -- 1.72568 1.77745 1.79895 1.89253 1.92688 Alpha virt. eigenvalues -- 1.99515 2.03448 2.04759 2.10382 2.14516 Alpha virt. eigenvalues -- 2.16819 2.18883 2.22154 2.25391 2.28345 Alpha virt. eigenvalues -- 2.28913 2.30643 2.35876 2.37889 2.40236 Alpha virt. eigenvalues -- 2.47124 2.51920 2.61052 2.67058 2.69770 Alpha virt. eigenvalues -- 2.76946 2.77955 2.80004 2.93291 3.12372 Alpha virt. eigenvalues -- 3.21944 3.25064 3.28727 3.34949 3.41699 Alpha virt. eigenvalues -- 3.44849 3.45921 3.48656 3.52774 3.56978 Alpha virt. eigenvalues -- 3.71685 3.90501 4.18518 4.21545 4.40262 Alpha virt. eigenvalues -- 5.04569 5.36567 5.74445 6.87034 6.95676 Alpha virt. eigenvalues -- 7.00865 7.14251 7.30744 7.90604 17.32581 Alpha virt. eigenvalues -- 17.37384 17.56028 23.85938 23.92016 49.92691 Alpha virt. eigenvalues -- 189.06338 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.012779 0.126834 0.057595 -0.010887 0.003668 -0.041781 2 C 0.126834 5.259970 0.058047 -0.003971 0.350893 0.426388 3 S 0.057595 0.058047 15.855139 0.275580 -0.046261 -0.041049 4 H -0.010887 -0.003971 0.275580 0.657106 -0.006746 0.005157 5 H 0.003668 0.350893 -0.046261 -0.006746 0.613224 -0.034816 6 H -0.041781 0.426388 -0.041049 0.005157 -0.034816 0.541975 7 O 0.185339 -0.044137 0.011289 0.000099 -0.003539 0.001672 8 H -0.005497 -0.010193 0.004978 0.000043 0.005731 -0.000713 9 H 0.430419 -0.038568 -0.001539 -0.000870 0.007091 -0.008435 10 H 0.392164 -0.023761 -0.007332 0.003727 -0.010700 0.007371 7 8 9 10 1 C 0.185339 -0.005497 0.430419 0.392164 2 C -0.044137 -0.010193 -0.038568 -0.023761 3 S 0.011289 0.004978 -0.001539 -0.007332 4 H 0.000099 0.000043 -0.000870 0.003727 5 H -0.003539 0.005731 0.007091 -0.010700 6 H 0.001672 -0.000713 -0.008435 0.007371 7 O 8.113996 0.246537 -0.060267 -0.034755 8 H 0.246537 0.505073 0.011513 -0.011976 9 H -0.060267 0.011513 0.573631 -0.042729 10 H -0.034755 -0.011976 -0.042729 0.623885 Mulliken charges: 1 1 C -0.150634 2 C -0.101501 3 S -0.166447 4 H 0.080761 5 H 0.121455 6 H 0.144231 7 O -0.416233 8 H 0.254505 9 H 0.129755 10 H 0.104107 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.083228 2 C 0.164186 3 S -0.085685 7 O -0.161728 Electronic spatial extent (au): = 525.2138 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3123 Y= 0.1936 Z= 2.0038 Tot= 2.0372 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.5593 YY= -32.9914 ZZ= -30.6131 XY= 2.0895 XZ= 2.7206 YZ= -0.6972 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.1714 YY= 1.3966 ZZ= 3.7748 XY= 2.0895 XZ= 2.7206 YZ= -0.6972 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.8565 YYY= 1.0415 ZZZ= 2.2241 XYY= 4.4746 XXY= -0.1025 XXZ= 13.2526 XZZ= 5.2811 YZZ= 0.5182 YYZ= 0.9954 XYZ= 5.3050 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -578.1458 YYYY= -89.7207 ZZZZ= -56.2641 XXXY= 26.8535 XXXZ= 27.3521 YYYX= 1.6209 YYYZ= -1.8671 ZZZX= 1.6972 ZZZY= -1.3292 XXYY= -107.7125 XXZZ= -92.8437 YYZZ= -21.8718 XXYZ= 0.4754 YYXZ= -0.0024 ZZXY= 1.7737 N-N= 1.621428403162D+02 E-N=-1.634172381603D+03 KE= 5.521069964420D+02 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-6\FOpt\RB3LYP\6-311+G(2d,p)\C2H6O1S1\ESSELMAN\11-Ma r-2025\0\\#N B3LYP/6-311+G(2d,p) OPT=(maxstep=10,maxcycles=50,VeryTigh t) int=ultrafine FREQ=(anharmonic,vibrot)\\2-mercaptoethanol C1\\0,1\C ,-0.0066983474,0.0433927639,0.0337159763\C,-1.1038003461,1.0975477218, 0.1238385095\S,-2.7963504565,0.3990567362,-0.0316899763\H,-2.778465673 5,-0.3247628734,1.1011195587\H,-1.0329552913,1.6676811534,1.0520533608 \H,-1.0107850065,1.8005105576,-0.7049121588\O,1.2938652946,0.628002866 4,0.043382793\H,1.4681339368,0.9968416797,0.9161821588\H,-0.0862615071 ,-0.4956629947,-0.9100422132\H,-0.112495553,-0.688483491,0.8435200913\ \Version=ES64L-G16RevC.01\State=1-A\HF=-553.3132465\RMSD=6.490e-09\RMS F=2.891e-07\Dipole=0.1046221,0.05819,0.7925233\Quadrupole=-4.0103063,1 .1486973,2.861609,1.3668129,1.9364346,-0.478155\PG=C01 [X(C2H6O1S1)]\\ @ The archive entry for this job was punched. SIC AS THE CAWSE OF EWERY THING IS, SIC WILBE THE EFFECT. -- PROVERBS AND REASONS OF THE YEAR 1585 AS REPRINTED IN PAISLEY MAGAZINE 1828. Job cpu time: 0 days 0 hours 13 minutes 32.9 seconds. Elapsed time: 0 days 0 hours 1 minutes 4.2 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Tue Mar 11 07:15:34 2025. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/6=50,7=1,8=10,10=4,29=7,30=1,38=21,40=1,80=1/1,6,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101,69=2/1; 5/5=2,38=6,98=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=1,60=-2/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,25=1,70=1,71=2/1,2,3,16; 1/6=50,7=1,8=10,38=20,80=1/6(3); 7/8=1,25=202,44=-1,70=1,71=1,92=10/16,17; 1/6=50,7=1,8=10,10=4,30=1,38=20,80=1/3; 99//99; 3/5=4,6=6,7=112,11=2,14=-2,25=1,30=1,70=5,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=5,16=3,69=2/1; 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=1,60=-2/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1,25=1,70=1,71=1/1,2,3,16; 1/6=50,7=1,8=10,38=20,80=1/6(-8); 7/8=1,25=202,44=-1,70=1,71=1,92=10/16,17; 1/6=50,7=1,8=10,10=4,30=1,38=20,80=1/3; 99//99; Structure from the checkpoint file: "/scratch/44377/Gau-3542029.chk" -------------------- 2-mercaptoethanol C1 -------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0066983474,0.0433927639,0.0337159763 C,0,-1.1038003461,1.0975477218,0.1238385095 S,0,-2.7963504565,0.3990567362,-0.0316899763 H,0,-2.7784656735,-0.3247628734,1.1011195587 H,0,-1.0329552913,1.6676811534,1.0520533608 H,0,-1.0107850065,1.8005105576,-0.7049121588 O,0,1.2938652946,0.6280028664,0.043382793 H,0,1.4681339368,0.9968416797,0.9161821588 H,0,-0.0862615071,-0.4956629947,-0.9100422132 H,0,-0.112495553,-0.688483491,0.8435200913 Recover connectivity data from disk. Numerical evaluation of third derivatives. Nuclear step= 0.010000 Angstroms, electric field step= 0.000333 atomic units, NStep=1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5241 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.4259 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.0898 calculate D2E/DX2 analytically ! ! R4 R(1,10) 1.0966 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.8376 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0916 calculate D2E/DX2 analytically ! ! R7 R(2,6) 1.0907 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.3444 calculate D2E/DX2 analytically ! ! R9 R(7,8) 0.9634 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 111.8739 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 109.9242 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 110.3943 calculate D2E/DX2 analytically ! ! A4 A(7,1,9) 105.9774 calculate D2E/DX2 analytically ! ! A5 A(7,1,10) 110.8914 calculate D2E/DX2 analytically ! ! A6 A(9,1,10) 107.5981 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 113.2718 calculate D2E/DX2 analytically ! ! A8 A(1,2,5) 111.3948 calculate D2E/DX2 analytically ! ! A9 A(1,2,6) 109.8433 calculate D2E/DX2 analytically ! ! A10 A(3,2,5) 109.2848 calculate D2E/DX2 analytically ! ! A11 A(3,2,6) 105.0238 calculate D2E/DX2 analytically ! ! A12 A(5,2,6) 107.6945 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 96.9543 calculate D2E/DX2 analytically ! ! A14 A(1,7,8) 109.1521 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) 175.0187 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,5) -61.2964 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,6) 57.9411 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,3) 57.566 calculate D2E/DX2 analytically ! ! D5 D(9,1,2,5) -178.7492 calculate D2E/DX2 analytically ! ! D6 D(9,1,2,6) -59.5117 calculate D2E/DX2 analytically ! ! D7 D(10,1,2,3) -60.9795 calculate D2E/DX2 analytically ! ! D8 D(10,1,2,5) 62.7054 calculate D2E/DX2 analytically ! ! D9 D(10,1,2,6) -178.0571 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,8) 69.2643 calculate D2E/DX2 analytically ! ! D11 D(9,1,7,8) -170.9396 calculate D2E/DX2 analytically ! ! D12 D(10,1,7,8) -54.4585 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) 65.3752 calculate D2E/DX2 analytically ! ! D14 D(5,2,3,4) -59.4581 calculate D2E/DX2 analytically ! ! D15 D(6,2,3,4) -174.7555 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=1.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006698 0.043393 0.033716 2 6 0 -1.103800 1.097548 0.123839 3 16 0 -2.796350 0.399057 -0.031690 4 1 0 -2.778466 -0.324763 1.101120 5 1 0 -1.032955 1.667681 1.052053 6 1 0 -1.010785 1.800511 -0.704912 7 8 0 1.293865 0.628003 0.043383 8 1 0 1.468134 0.996842 0.916182 9 1 0 -0.086262 -0.495663 -0.910042 10 1 0 -0.112496 -0.688483 0.843520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524138 0.000000 3 S 2.812994 1.837608 0.000000 4 H 2.992922 2.404693 1.344430 0.000000 5 H 2.174518 1.091629 2.427647 2.649348 0.000000 6 H 2.154350 1.090704 2.367603 3.302004 1.762119 7 O 1.425948 2.444534 4.097306 4.313983 2.740883 8 H 1.965437 2.693102 4.409267 4.451342 2.593055 9 H 1.089766 2.154673 2.986069 3.364809 3.070196 10 H 1.096640 2.165764 3.025196 2.702970 2.538158 6 7 8 9 10 6 H 0.000000 7 O 2.691864 0.000000 8 H 3.069018 0.963426 0.000000 9 H 2.483794 2.019008 2.824679 0.000000 10 H 3.065886 2.085955 2.311707 1.764327 0.000000 Stoichiometry C2H6OS Framework group C1[X(C2H6OS)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.040783 -0.492822 -0.048546 2 6 0 -0.023858 0.594619 0.035169 3 16 0 -1.738425 -0.058546 -0.067002 4 1 0 -1.717229 -0.752261 1.084433 5 1 0 0.082637 1.186901 0.945946 6 1 0 0.071585 1.272358 -0.814064 7 8 0 2.357311 0.054008 -0.081116 8 1 0 2.560293 0.440689 0.777642 9 1 0 0.926129 -1.054210 -0.975525 10 1 0 0.931348 -1.199586 0.782795 --------------------------------------------------------------------- Rotational constants (GHZ): 26.7511244 2.3514387 2.2616922 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 152 symmetry adapted basis functions of A symmetry. 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.1428403162 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.14D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44377/Gau-3542029.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=83432991. 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. SCF Done: E(RB3LYP) = -553.313246484 A.U. after 1 cycles NFock= 1 Conv=0.74D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.28401794D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404964. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.58D+01 1.77D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.88D+00 6.75D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 9.43D-02 4.91D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 2.98D-04 2.55D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 7.19D-07 9.90D-05. 19 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 7.06D-10 3.15D-06. 5 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 7.00D-13 1.18D-07. 2 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 7.17D-16 5.26D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 51.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -88.85199 -19.13745 -10.23044 -10.21116 -7.93825 Alpha occ. eigenvalues -- -5.90214 -5.89871 -5.89201 -1.03689 -0.80609 Alpha occ. eigenvalues -- -0.70384 -0.62642 -0.52919 -0.48251 -0.44682 Alpha occ. eigenvalues -- -0.42015 -0.39593 -0.35461 -0.34012 -0.29720 Alpha occ. eigenvalues -- -0.24935 Alpha virt. eigenvalues -- -0.01794 0.00257 0.01815 0.02763 0.03230 Alpha virt. eigenvalues -- 0.05291 0.06673 0.07181 0.07302 0.07903 Alpha virt. eigenvalues -- 0.09841 0.10369 0.12092 0.13279 0.15427 Alpha virt. eigenvalues -- 0.15930 0.18261 0.19014 0.20751 0.22257 Alpha virt. eigenvalues -- 0.23005 0.25735 0.27176 0.27893 0.28587 Alpha virt. eigenvalues -- 0.31022 0.33229 0.33602 0.35004 0.38838 Alpha virt. eigenvalues -- 0.39333 0.41080 0.42809 0.45851 0.46584 Alpha virt. eigenvalues -- 0.50336 0.53081 0.56388 0.58074 0.60888 Alpha virt. eigenvalues -- 0.61639 0.64710 0.67320 0.69236 0.72936 Alpha virt. eigenvalues -- 0.77082 0.80812 0.82577 0.84855 0.89083 Alpha virt. eigenvalues -- 0.92264 0.96292 0.99132 1.05433 1.07587 Alpha virt. eigenvalues -- 1.09270 1.18285 1.20386 1.26117 1.26677 Alpha virt. eigenvalues -- 1.34665 1.37074 1.43682 1.46962 1.49664 Alpha virt. eigenvalues -- 1.52920 1.59659 1.66226 1.70532 1.71463 Alpha virt. eigenvalues -- 1.72568 1.77745 1.79895 1.89253 1.92688 Alpha virt. eigenvalues -- 1.99515 2.03448 2.04758 2.10382 2.14516 Alpha virt. eigenvalues -- 2.16819 2.18883 2.22154 2.25391 2.28345 Alpha virt. eigenvalues -- 2.28913 2.30643 2.35876 2.37889 2.40236 Alpha virt. eigenvalues -- 2.47124 2.51919 2.61052 2.67058 2.69770 Alpha virt. eigenvalues -- 2.76946 2.77955 2.80004 2.93291 3.12372 Alpha virt. eigenvalues -- 3.21944 3.25064 3.28727 3.34949 3.41699 Alpha virt. eigenvalues -- 3.44849 3.45921 3.48656 3.52774 3.56978 Alpha virt. eigenvalues -- 3.71685 3.90501 4.18518 4.21545 4.40262 Alpha virt. eigenvalues -- 5.04569 5.36567 5.74445 6.87034 6.95676 Alpha virt. eigenvalues -- 7.00865 7.14251 7.30743 7.90604 17.32581 Alpha virt. eigenvalues -- 17.37384 17.56028 23.85938 23.92016 49.92691 Alpha virt. eigenvalues -- 189.06338 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.012779 0.126834 0.057595 -0.010887 0.003668 -0.041781 2 C 0.126834 5.259969 0.058047 -0.003971 0.350893 0.426388 3 S 0.057595 0.058047 15.855139 0.275580 -0.046261 -0.041049 4 H -0.010887 -0.003971 0.275580 0.657106 -0.006746 0.005157 5 H 0.003668 0.350893 -0.046261 -0.006746 0.613224 -0.034816 6 H -0.041781 0.426388 -0.041049 0.005157 -0.034816 0.541975 7 O 0.185339 -0.044137 0.011289 0.000099 -0.003539 0.001672 8 H -0.005497 -0.010193 0.004978 0.000043 0.005731 -0.000713 9 H 0.430419 -0.038568 -0.001539 -0.000870 0.007091 -0.008435 10 H 0.392164 -0.023761 -0.007332 0.003727 -0.010700 0.007371 7 8 9 10 1 C 0.185339 -0.005497 0.430419 0.392164 2 C -0.044137 -0.010193 -0.038568 -0.023761 3 S 0.011289 0.004978 -0.001539 -0.007332 4 H 0.000099 0.000043 -0.000870 0.003727 5 H -0.003539 0.005731 0.007091 -0.010700 6 H 0.001672 -0.000713 -0.008435 0.007371 7 O 8.113996 0.246537 -0.060267 -0.034755 8 H 0.246537 0.505073 0.011513 -0.011976 9 H -0.060267 0.011513 0.573631 -0.042729 10 H -0.034755 -0.011976 -0.042729 0.623885 Mulliken charges: 1 1 C -0.150634 2 C -0.101501 3 S -0.166447 4 H 0.080761 5 H 0.121455 6 H 0.144231 7 O -0.416233 8 H 0.254505 9 H 0.129755 10 H 0.104107 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.083228 2 C 0.164186 3 S -0.085685 7 O -0.161729 APT charges: 1 1 C 0.498010 2 C 0.126277 3 S -0.120105 4 H 0.016755 5 H -0.047053 6 H 0.000375 7 O -0.652545 8 H 0.247104 9 H -0.008522 10 H -0.060297 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.429191 2 C 0.079600 3 S -0.103350 7 O -0.405440 Electronic spatial extent (au): = 525.2138 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3123 Y= 0.1936 Z= 2.0038 Tot= 2.0372 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.5593 YY= -32.9914 ZZ= -30.6131 XY= 2.0895 XZ= 2.7207 YZ= -0.6972 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.1714 YY= 1.3966 ZZ= 3.7748 XY= 2.0895 XZ= 2.7207 YZ= -0.6972 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.8565 YYY= 1.0415 ZZZ= 2.2241 XYY= 4.4746 XXY= -0.1025 XXZ= 13.2526 XZZ= 5.2811 YZZ= 0.5182 YYZ= 0.9954 XYZ= 5.3050 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -578.1458 YYYY= -89.7207 ZZZZ= -56.2641 XXXY= 26.8535 XXXZ= 27.3522 YYYX= 1.6209 YYYZ= -1.8671 ZZZX= 1.6972 ZZZY= -1.3292 XXYY= -107.7125 XXZZ= -92.8437 YYZZ= -21.8717 XXYZ= 0.4754 YYXZ= -0.0024 ZZXY= 1.7737 N-N= 1.621428403162D+02 E-N=-1.634172387384D+03 KE= 5.521069995363D+02 Exact polarizability: 63.412 2.587 47.396 0.084 0.511 44.152 Approx polarizability: 81.740 6.207 68.426 -0.159 -1.164 67.905 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -12.4247 -4.0936 -0.0011 -0.0005 0.0015 3.2035 Low frequencies --- 128.5765 201.7801 237.4737 Diagonal vibrational polarizability: 19.4573736 28.9540175 15.4914729 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 128.5761 201.7747 237.4734 Red. masses -- 2.9326 1.1118 2.8768 Frc consts -- 0.0286 0.0267 0.0956 IR Inten -- 3.4674 10.3579 4.4822 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 -0.22 0.03 -0.02 -0.03 -0.13 0.16 0.01 2 6 0.00 0.02 -0.22 0.01 -0.05 0.04 -0.04 0.23 0.04 3 16 -0.01 -0.01 0.09 -0.01 -0.01 -0.02 0.08 -0.10 -0.02 4 1 0.18 0.12 0.16 -0.41 0.75 0.45 0.07 0.26 0.19 5 1 0.11 0.10 -0.28 -0.01 -0.10 0.07 -0.12 0.22 0.05 6 1 -0.11 -0.04 -0.28 0.02 0.01 0.09 -0.09 0.24 0.04 7 8 0.01 -0.01 0.20 0.01 0.04 -0.01 -0.02 -0.13 -0.03 8 1 -0.20 -0.17 0.32 0.04 -0.09 0.04 0.29 -0.59 0.11 9 1 0.19 0.20 -0.35 0.04 0.04 -0.06 -0.27 0.18 0.02 10 1 -0.21 -0.15 -0.38 0.06 -0.08 -0.08 -0.24 0.16 0.00 4 5 6 A A A Frequencies -- 287.1280 384.0378 714.7618 Red. masses -- 1.2108 8.0341 1.9234 Frc consts -- 0.0588 0.6981 0.5789 IR Inten -- 127.8304 6.2999 7.2157 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 -0.04 0.22 0.20 0.00 0.00 -0.05 -0.01 2 6 -0.00 0.04 0.03 -0.07 0.09 0.01 0.20 0.11 -0.05 3 16 0.03 -0.02 -0.00 -0.28 -0.04 0.00 -0.08 -0.04 -0.00 4 1 -0.02 0.13 0.08 -0.22 -0.12 -0.05 0.46 0.14 0.09 5 1 -0.02 -0.04 0.09 -0.25 0.06 0.04 0.11 -0.33 0.24 6 1 -0.01 0.11 0.09 -0.25 0.16 0.04 0.42 0.42 0.23 7 8 -0.00 -0.08 0.02 0.44 -0.19 0.00 -0.04 0.02 0.00 8 1 -0.40 0.81 -0.28 0.41 0.17 -0.15 -0.08 -0.03 0.03 9 1 -0.04 0.09 -0.08 0.20 0.20 0.00 0.03 -0.23 0.10 10 1 -0.09 -0.03 -0.08 0.15 0.20 -0.01 -0.06 0.14 0.14 7 8 9 A A A Frequencies -- 756.0559 870.7900 1005.8536 Red. masses -- 1.5941 1.1443 3.0718 Frc consts -- 0.5369 0.5112 1.8311 IR Inten -- 5.0858 3.6554 65.2155 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.04 0.00 -0.03 0.07 0.07 0.26 0.09 2 6 0.16 0.09 0.08 -0.07 -0.02 0.01 0.13 -0.18 -0.10 3 16 -0.05 -0.03 -0.01 -0.01 0.01 -0.01 -0.00 0.00 0.01 4 1 -0.23 -0.09 -0.04 0.70 0.22 0.10 -0.21 -0.08 -0.03 5 1 0.24 0.51 -0.20 -0.30 0.06 -0.02 -0.12 -0.35 0.03 6 1 0.15 -0.36 -0.28 0.26 -0.10 -0.02 0.18 0.02 0.06 7 8 -0.03 0.01 -0.01 0.01 0.00 -0.01 -0.17 -0.08 0.01 8 1 -0.02 0.04 -0.03 0.12 0.04 -0.06 0.46 0.08 -0.22 9 1 -0.12 0.32 -0.16 -0.01 0.29 -0.12 0.18 0.49 -0.07 10 1 0.06 -0.32 -0.21 0.09 -0.32 -0.18 -0.18 0.01 -0.15 10 11 12 A A A Frequencies -- 1047.0876 1079.1663 1151.8263 Red. masses -- 4.6065 1.6754 1.0634 Frc consts -- 2.9757 1.1496 0.8313 IR Inten -- 87.2000 14.4995 9.1729 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 -0.06 -0.03 0.02 0.14 -0.09 -0.02 -0.02 0.00 2 6 -0.12 0.17 0.04 0.04 -0.11 0.11 -0.02 0.00 0.04 3 16 0.00 0.00 -0.01 -0.02 0.00 -0.02 -0.01 -0.00 -0.02 4 1 0.07 0.03 0.01 0.48 0.18 0.08 0.24 0.10 0.04 5 1 -0.18 0.27 -0.01 0.25 0.16 -0.09 0.60 0.00 -0.02 6 1 -0.37 0.21 0.02 -0.07 -0.34 -0.08 -0.34 -0.01 0.00 7 8 -0.24 -0.10 0.01 -0.02 -0.04 0.01 -0.01 0.01 0.01 8 1 -0.16 -0.09 -0.03 -0.35 -0.11 0.12 0.44 0.13 -0.16 9 1 0.39 -0.19 0.03 -0.24 -0.15 0.12 0.37 -0.05 -0.03 10 1 0.42 -0.05 0.01 0.22 0.38 0.14 -0.27 -0.01 -0.01 13 14 15 A A A Frequencies -- 1263.6032 1307.7839 1372.8038 Red. masses -- 1.2205 1.1960 1.2074 Frc consts -- 1.1481 1.2052 1.3406 IR Inten -- 2.5817 19.5156 11.4185 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.03 0.01 0.01 0.10 -0.07 -0.02 -0.07 2 6 -0.12 0.03 0.00 -0.03 -0.00 -0.08 0.03 0.02 -0.01 3 16 0.00 -0.01 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 4 1 -0.17 -0.06 -0.02 0.02 0.01 0.00 -0.00 0.00 -0.00 5 1 0.41 -0.01 -0.02 0.57 -0.22 0.01 -0.14 -0.04 0.04 6 1 0.81 -0.08 0.01 -0.24 0.23 0.09 -0.16 0.00 -0.05 7 8 -0.01 -0.02 0.01 0.01 -0.01 -0.01 -0.02 -0.01 0.07 8 1 0.08 0.02 -0.03 -0.26 -0.08 0.09 0.54 0.18 -0.17 9 1 0.19 -0.07 0.00 -0.37 0.27 -0.01 -0.22 -0.14 0.01 10 1 0.23 0.07 0.02 0.38 -0.22 -0.06 0.72 -0.01 0.02 16 17 18 A A A Frequencies -- 1403.6576 1474.6925 1506.0331 Red. masses -- 1.2263 1.0856 1.0864 Frc consts -- 1.4235 1.3910 1.4518 IR Inten -- 27.1238 2.6989 2.3986 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.05 0.04 -0.02 0.02 -0.00 -0.02 -0.08 -0.01 2 6 0.04 0.01 0.00 0.01 -0.08 -0.00 0.00 -0.02 -0.00 3 16 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 4 1 0.01 0.00 0.00 -0.00 -0.01 -0.01 0.00 0.00 0.00 5 1 -0.10 -0.02 0.04 0.00 0.56 -0.39 -0.01 0.14 -0.10 6 1 -0.15 -0.01 -0.03 0.06 0.51 0.45 -0.00 0.13 0.11 7 8 0.01 -0.02 -0.04 0.00 0.00 0.00 -0.01 -0.01 -0.00 8 1 -0.32 -0.13 0.09 0.03 0.02 -0.01 0.00 -0.01 -0.00 9 1 0.78 -0.04 -0.00 0.01 -0.17 0.10 0.12 0.56 -0.39 10 1 0.43 -0.14 -0.05 0.03 -0.13 -0.11 0.12 0.49 0.46 19 20 21 A A A Frequencies -- 2661.2008 3001.0287 3048.5977 Red. masses -- 1.0385 1.0708 1.0613 Frc consts -- 4.3334 5.6818 5.8114 IR Inten -- 3.5293 38.9871 18.8438 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 0.01 0.06 -0.05 -0.00 0.00 0.01 2 6 -0.00 -0.00 0.00 0.00 -0.00 0.01 -0.01 -0.06 -0.03 3 16 -0.00 0.02 -0.03 -0.00 -0.00 0.00 -0.00 -0.00 0.00 4 1 0.02 -0.51 0.86 -0.00 0.00 -0.00 0.00 0.00 -0.00 5 1 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 0.07 0.45 0.73 6 1 0.00 0.01 -0.01 0.01 0.05 -0.07 0.04 0.29 -0.40 7 8 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 8 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 9 1 0.00 0.00 0.00 -0.02 -0.10 -0.20 -0.01 -0.05 -0.09 10 1 0.00 -0.00 -0.00 -0.08 -0.61 0.75 0.01 0.03 -0.04 22 23 24 A A A Frequencies -- 3091.8744 3111.7123 3825.0705 Red. masses -- 1.0936 1.1042 1.0665 Frc consts -- 6.1598 6.2995 9.1937 IR Inten -- 3.6604 18.3030 32.4293 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 -0.06 -0.00 -0.02 -0.06 0.00 -0.00 -0.00 2 6 -0.00 -0.02 0.06 0.00 0.01 -0.07 0.00 0.00 0.00 3 16 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 4 1 0.00 0.01 -0.01 -0.00 -0.01 0.01 -0.00 0.00 0.00 5 1 -0.02 -0.14 -0.20 0.03 0.24 0.36 -0.00 -0.00 -0.00 6 1 0.05 0.37 -0.47 -0.05 -0.39 0.48 -0.00 -0.00 -0.00 7 8 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.03 -0.06 8 1 0.00 -0.00 -0.01 0.01 -0.00 -0.01 0.22 0.40 0.89 9 1 0.08 0.38 0.64 0.06 0.32 0.53 0.00 0.01 0.01 10 1 -0.01 -0.07 0.07 -0.01 -0.13 0.14 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 16 and mass 31.97207 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 8 and mass 15.99491 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 78.01394 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 67.464125 767.505092 797.960560 X 0.999997 0.002614 0.000112 Y -0.002609 0.999391 -0.034806 Z -0.000203 0.034806 0.999394 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.28385 0.11285 0.10854 Rotational constants (GHZ): 26.75112 2.35144 2.26169 Zero-point vibrational energy 208943.3 (Joules/Mol) 49.93864 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 184.99 290.31 341.67 413.11 552.54 (Kelvin) 1028.38 1087.80 1252.87 1447.20 1506.53 1552.68 1657.22 1818.04 1881.61 1975.16 2019.55 2121.75 2166.85 3828.87 4317.81 4386.25 4448.52 4477.06 5503.42 Zero-point correction= 0.079582 (Hartree/Particle) Thermal correction to Energy= 0.085343 Thermal correction to Enthalpy= 0.086287 Thermal correction to Gibbs Free Energy= 0.050783 Sum of electronic and zero-point Energies= -553.233664 Sum of electronic and thermal Energies= -553.227903 Sum of electronic and thermal Enthalpies= -553.226959 Sum of electronic and thermal Free Energies= -553.262463 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 53.554 18.701 74.725 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.978 Rotational 0.889 2.981 25.227 Vibrational 51.776 12.740 10.520 Vibration 1 0.611 1.925 2.967 Vibration 2 0.639 1.837 2.117 Vibration 3 0.656 1.783 1.822 Vibration 4 0.684 1.698 1.491 Vibration 5 0.753 1.504 1.023 Q Log10(Q) Ln(Q) Total Bot 0.437929D-23 -23.358597 -53.785157 Total V=0 0.176476D+14 13.246686 30.501622 Vib (Bot) 0.222217D-35 -35.653222 -82.094578 Vib (Bot) 1 0.158612D+01 0.200337 0.461293 Vib (Bot) 2 0.987533D+00 -0.005448 -0.012545 Vib (Bot) 3 0.826641D+00 -0.082683 -0.190385 Vib (Bot) 4 0.667059D+00 -0.175836 -0.404877 Vib (Bot) 5 0.469467D+00 -0.328395 -0.756157 Vib (V=0) 0.895489D+01 0.952060 2.192200 Vib (V=0) 1 0.216307D+01 0.335070 0.771526 Vib (V=0) 2 0.160690D+01 0.205988 0.474305 Vib (V=0) 3 0.146609D+01 0.166162 0.382601 Vib (V=0) 4 0.133365D+01 0.125041 0.287918 Vib (V=0) 5 0.118586D+01 0.074032 0.170466 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.270840D+08 7.432712 17.114452 Rotational 0.727635D+05 4.861913 11.194969 ================================================== Anharmonic Data: Displacement Vectors Definition ================================================== Framework definition based on atomic masses: C1 ********************************************************************** Harmonic vibro-rotational analysis ********************************************************************** ================================================== Analysis of the Rotor Symmetry ================================================== Framework Group : C1 Rotor Type : Asymmetric Top Asymm. param. : Kappa = -0.992671 Inertia moments : X= 18.89188 , Y= 214.92332 , Z= 223.45171 Representation : IIIr Representation, Ix < Iy < Iz Axes Definition for the Symmetric-Top Representation ---------------------------------------------------- Axis Z automatically chosen to be collinear with X from Eckart orient. NOTE: In Vibro-rotational analysis, this will be referred to as the spectroscopic orientation. ================================================== Vibro-Rotational Analysis Based on Symmetry ================================================== Input/Output information ------------------------ Normal modes will be PRINTED in DESCENDING order (imag. freq. first) and sorted by irreducible representation The connection between this new numbering (A) and the one used before (H) is reported in the present equivalency table: ----+------+------+------+------+------+------+------+------+------+ (H) | 1| 2| 3| 4| 5| 6| 7| 8| 9| (A) | 24| 23| 22| 21| 20| 19| 18| 17| 16| ----+------+------+------+------+------+------+------+------+------+ ----+------+------+------+------+------+------+------+------+------+ (H) | 10| 11| 12| 13| 14| 15| 16| 17| 18| (A) | 15| 14| 13| 12| 11| 10| 9| 8| 7| ----+------+------+------+------+------+------+------+------+------+ ----+------+------+------+------+------+------+ (H) | 19| 20| 21| 22| 23| 24| (A) | 6| 5| 4| 3| 2| 1| ----+------+------+------+------+------+------+ Normal modes will be READ in ASCENDING order (imag. freq. first) ================================================== Coriolis Couplings ================================================== Coriolis Couplings along the X axis ----------------------------------- 1 2 3 4 5 1 0.000000D+00 2 -0.211998D-02 0.000000D+00 3 -0.253059D-02 -0.980443D-02 0.000000D+00 4 0.256679D-02 -0.299298D-01 0.247658D-01 0.000000D+00 5 0.563651D-02 0.271039D-01 0.312289D-01 -0.712639D-02 0.000000D+00 6 0.000000D+00 -0.184954D-02 0.135637D-02 0.333980D-02 0.193137D-02 7 -0.105115D-01 -0.730416D+00 -0.427642D+00 0.378514D-01 -0.489869D+00 8 -0.119779D-01 -0.566050D+00 0.735251D+00 -0.283050D+00 0.191869D+00 9 0.127625D+00 0.989973D-01 0.172159D-01 0.223516D-02 0.151864D+00 10 -0.230726D+00 0.117861D+00 0.577766D-01 0.341647D-01 -0.810478D-01 11 0.879534D-01 -0.169776D+00 -0.539880D-01 0.316725D+00 0.310105D+00 12 -0.464085D-01 0.983994D-01 0.251778D-01 -0.260753D-01 -0.776776D-01 13 -0.168665D+00 0.135388D-01 -0.160789D-02 -0.437818D-01 0.000000D+00 14 0.898711D-01 0.142508D+00 0.103790D+00 -0.341684D+00 -0.315814D+00 15 -0.895020D-02 0.841018D-02 0.632290D-01 -0.438053D-01 -0.272892D-01 16 -0.130388D+00 -0.880726D-01 -0.406430D-01 0.179381D+00 0.230957D+00 17 -0.524334D-01 -0.128621D+00 -0.234220D+00 -0.828097D-01 0.404519D+00 18 -0.326283D-01 -0.311195D-01 -0.371230D+00 -0.544715D+00 0.321003D+00 19 0.397278D-01 0.312560D-01 0.184174D+00 0.456632D+00 -0.173912D+00 20 -0.127934D+00 -0.638011D-02 0.147796D-01 0.260812D-01 0.513553D-02 21 -0.810833D+00 -0.369765D-01 -0.598198D-02 0.114785D+00 0.817292D-01 22 -0.264641D+00 0.590772D-02 0.766506D-02 -0.145770D-01 -0.910178D-02 23 0.122452D+00 -0.592944D-01 -0.309585D-02 0.917145D-01 0.897644D-01 24 -0.105966D+00 0.480919D-01 0.988909D-01 0.646394D-01 -0.152069D+00 6 7 8 9 10 6 0.000000D+00 7 0.161966D-02 0.000000D+00 8 0.253400D-01 -0.247742D-02 0.000000D+00 9 -0.431319D-02 -0.132271D-01 0.501708D-02 0.000000D+00 10 -0.110933D-02 0.213323D-01 -0.126638D-01 -0.491129D-01 0.000000D+00 11 -0.123707D-01 0.576812D-01 -0.795909D-01 0.379185D-01 0.727891D-02 12 0.494823D-01 -0.529252D-02 0.266683D-01 -0.432175D-01 0.430349D-01 13 -0.109834D+00 -0.480013D-01 -0.321372D-01 0.237083D-01 -0.146439D-01 14 -0.159487D+00 -0.256588D-02 0.186699D-01 -0.108942D+00 0.994948D-01 15 -0.129393D-01 0.000000D+00 -0.170751D-02 -0.185952D-01 0.304050D-01 16 0.524191D-01 0.364788D-02 0.362169D-02 -0.418770D-01 0.115184D+00 17 -0.223966D+00 0.459135D-01 0.286896D-01 0.607705D-01 -0.203239D-01 18 0.484050D-01 0.399786D-01 0.178843D-01 0.375173D-01 -0.685669D-02 19 -0.141501D+00 -0.167303D-01 -0.661939D-02 0.115610D-01 -0.342147D-01 20 0.356761D-01 -0.170397D-02 0.542555D-02 -0.624327D-01 0.118678D+00 21 -0.146862D+00 0.240012D-02 0.130711D-01 -0.878441D-01 0.178705D+00 22 0.240019D+00 -0.254334D-02 -0.608643D-02 0.503149D-01 -0.119589D+00 23 -0.836169D+00 0.220796D-02 0.229772D-02 0.363732D-01 -0.386052D-01 24 0.890077D-01 0.314437D-01 0.270962D-02 0.104060D+00 -0.470502D-01 11 12 13 14 15 11 0.000000D+00 12 -0.946489D-02 0.000000D+00 13 0.234279D-01 0.963300D-02 0.000000D+00 14 -0.167728D+00 0.522097D-01 0.642081D-01 0.000000D+00 15 0.877754D-01 -0.638368D-02 -0.378667D-01 -0.114041D+00 0.000000D+00 16 -0.223285D+00 0.495473D-01 0.383940D-01 0.307826D+00 -0.128490D-01 17 0.200581D-01 0.244752D-01 0.141223D-01 0.602652D-01 0.444479D-02 18 0.808196D-01 0.612776D-01 -0.326535D-01 -0.122923D+00 0.171849D-01 19 0.831351D-01 -0.493275D-01 -0.655825D-01 -0.911585D-01 -0.361140D-01 20 -0.603315D-01 0.365610D-01 -0.111979D-01 0.126540D-01 0.145624D-01 21 -0.627189D-01 0.185114D-01 0.814198D-01 -0.171093D+00 0.699650D-01 22 -0.207872D-01 -0.588676D-01 0.132329D+00 0.607042D-01 -0.123900D-01 23 -0.465416D-02 -0.232817D-01 0.280191D-01 -0.586676D-01 0.748249D-01 24 0.472365D-01 0.111014D+00 -0.562951D-01 0.100309D+00 0.191575D+00 16 17 18 19 20 16 0.000000D+00 17 0.676979D-01 0.000000D+00 18 0.292863D-01 -0.205524D-02 0.000000D+00 19 0.965721D-01 0.860188D-02 -0.465957D-01 0.000000D+00 20 -0.546297D-02 -0.479477D-01 -0.198539D-01 0.000000D+00 0.000000D+00 21 -0.399165D-01 0.574199D-02 0.307984D-01 0.526495D-01 -0.170646D-01 22 -0.198051D-01 0.959805D-01 0.651942D-01 -0.354091D-01 -0.163764D-01 23 -0.156006D+00 0.248734D-01 0.742851D-01 0.643338D-01 -0.277618D-02 24 0.183492D+00 -0.112907D+00 0.118135D+00 0.728718D-01 0.341858D+00 21 22 23 24 21 0.000000D+00 22 0.817946D-02 0.000000D+00 23 0.315419D-01 -0.724881D-01 0.000000D+00 24 0.149002D+00 -0.745740D+00 -0.198190D+00 0.000000D+00 Coriolis Couplings along the Y axis ----------------------------------- 1 2 3 4 5 1 0.000000D+00 2 0.912071D-02 0.000000D+00 3 0.611511D-02 0.399237D-02 0.000000D+00 4 0.262406D-02 0.612971D-02 0.000000D+00 0.000000D+00 5 0.000000D+00 -0.880806D-02 -0.650237D-02 -0.267481D-02 0.000000D+00 6 0.000000D+00 0.512019D-02 -0.305114D-02 -0.153048D-02 0.311470D-02 7 0.733630D-02 0.112787D+00 0.115885D+00 -0.277835D-01 0.950194D-01 8 0.305675D-01 0.631666D-01 -0.393315D-01 -0.179446D-01 0.115929D-01 9 -0.265656D+00 0.353868D+00 0.637090D+00 -0.111964D+00 0.204100D+00 10 0.493178D+00 -0.118760D+00 0.650668D-01 -0.618338D-01 0.564935D+00 11 -0.240090D+00 -0.154820D-01 -0.215901D+00 0.475761D+00 0.306910D+00 12 0.778413D-01 0.675262D+00 -0.357904D+00 -0.732694D-02 0.679293D-01 13 0.419082D+00 0.231796D+00 0.238469D+00 0.530501D+00 -0.239621D+00 14 -0.240123D+00 -0.666401D-01 -0.113800D+00 0.168871D+00 0.169960D+00 15 0.342251D-01 -0.782809D-01 0.440637D-01 0.294823D-01 0.118767D-01 16 0.338598D+00 -0.284483D-01 0.418705D-01 -0.118525D+00 -0.126738D+00 17 0.992083D-01 0.873705D-01 -0.104471D+00 -0.275089D+00 0.245405D-01 18 0.130765D-01 -0.290732D-01 -0.477857D-01 0.773817D-01 0.344494D-01 19 -0.272645D-01 0.567364D-01 -0.636834D-01 -0.130475D+00 -0.409991D-01 20 0.314163D-02 -0.573118D-01 0.369885D-01 -0.206223D-01 -0.104899D-01 21 -0.253155D+00 -0.100097D-01 0.104191D-01 -0.123426D-01 -0.438245D-01 22 -0.136196D+00 0.812710D-01 0.391034D-01 0.138584D-01 0.280208D-01 23 0.118964D-01 0.111140D-01 0.816248D-02 -0.267655D-01 0.121321D-01 24 0.116867D+00 -0.389883D-01 -0.889373D-01 -0.679652D-01 0.120189D+00 6 7 8 9 10 6 0.000000D+00 7 0.103935D-02 0.000000D+00 8 -0.376044D-02 0.126396D-01 0.000000D+00 9 0.818147D-02 -0.847394D-01 0.162136D-01 0.000000D+00 10 -0.354494D-02 0.353915D+00 -0.114576D+00 -0.135232D+00 0.000000D+00 11 0.134852D-01 0.230971D+00 -0.334574D+00 0.183425D+00 0.164420D+00 12 -0.145234D+00 0.705830D-01 0.167627D+00 -0.718161D-01 -0.316039D-01 13 0.209907D+00 -0.337604D+00 -0.301968D+00 0.334806D-01 0.431589D-01 14 0.324779D+00 0.814941D-01 -0.163303D+00 -0.222236D+00 -0.181760D+00 15 0.288218D-01 -0.646711D-02 -0.647497D-01 0.949240D-01 -0.237306D+00 16 -0.983086D-01 -0.419604D-01 0.102598D+00 0.207775D+00 0.120276D-02 17 0.556795D+00 0.139784D+00 0.220862D+00 0.181822D+00 0.129049D+00 18 -0.121891D+00 0.857707D-01 -0.234908D-01 0.129081D+00 -0.564854D-02 19 0.326159D+00 -0.239533D-01 0.870201D-01 -0.229821D-01 -0.584062D-01 20 0.182373D-01 -0.893913D-02 -0.133305D-02 -0.454012D-01 0.109488D+00 21 -0.389011D-01 -0.991914D-02 0.846899D-02 -0.728128D-01 0.233254D+00 22 0.102577D-01 -0.260743D-02 -0.350215D-02 -0.693608D-02 0.882444D-02 23 -0.326248D+00 0.204333D-01 0.000000D+00 0.618936D-01 -0.141542D-01 24 -0.943099D-01 0.685070D-01 0.270634D-01 -0.138801D+00 0.965140D-02 11 12 13 14 15 11 0.000000D+00 12 0.149395D+00 0.000000D+00 13 0.820011D-02 0.561709D-01 0.000000D+00 14 0.391448D-01 0.135256D+00 0.388976D-01 0.000000D+00 15 0.254911D+00 -0.740905D-01 -0.228333D-01 -0.201183D+00 0.000000D+00 16 -0.141872D-01 -0.109334D+00 0.320348D-01 0.383742D-01 -0.127816D+00 17 0.932279D-01 0.985074D-01 -0.291218D-02 -0.689765D-01 -0.130813D+00 18 -0.165667D-01 0.358304D+00 0.141828D+00 0.107511D+00 -0.799893D-02 19 -0.158307D+00 -0.285749D+00 0.410381D-01 0.134450D+00 0.434334D-01 20 0.726334D-01 -0.385070D-01 0.672336D-01 0.162290D-01 -0.122520D-02 21 -0.134902D+00 0.342027D-01 0.120696D+00 -0.147531D+00 0.165311D+00 22 0.279412D-01 -0.409691D-01 0.129393D+00 0.436817D-01 0.303509D-01 23 0.339451D-01 0.456761D-01 -0.140935D+00 -0.194049D+00 0.105849D+00 24 -0.423802D-01 -0.954878D-01 0.562084D-01 -0.158565D+00 -0.483280D+00 16 17 18 19 20 16 0.000000D+00 17 -0.147451D-01 0.000000D+00 18 -0.165731D+00 0.110484D+00 0.000000D+00 19 -0.593283D-01 -0.818011D-02 0.710346D-01 0.000000D+00 20 0.254800D-01 0.531761D-01 0.166465D-01 -0.681596D-02 0.000000D+00 21 0.138035D+00 0.141886D-01 -0.432638D-01 -0.144586D+00 0.637605D-01 22 0.712818D-01 0.959997D-01 0.328326D-01 0.134358D+00 0.849705D-02 23 0.100640D-01 -0.281014D+00 -0.144996D-01 -0.287861D+00 0.551438D-01 24 -0.345096D+00 0.166314D+00 -0.384393D+00 -0.419806D+00 0.668235D-01 21 22 23 24 21 0.000000D+00 22 -0.209988D-01 0.000000D+00 23 -0.276457D-01 0.574073D-01 0.000000D+00 24 0.131272D-01 -0.332135D+00 -0.146544D+00 0.000000D+00 Coriolis Couplings along the Z axis ----------------------------------- 1 2 3 4 5 1 0.000000D+00 2 -0.417486D-02 0.000000D+00 3 -0.269559D-02 0.000000D+00 0.000000D+00 4 -0.180198D-02 0.000000D+00 0.000000D+00 0.000000D+00 5 -0.238393D-02 -0.118724D-02 -0.120312D-02 -0.138693D-02 0.000000D+00 6 0.000000D+00 0.301433D-02 -0.175840D-02 -0.136552D-02 0.239883D-02 7 -0.356688D-02 0.304393D-02 0.258028D-02 0.226948D-01 0.358950D-01 8 -0.106856D-01 0.100734D-02 -0.208959D-01 0.530729D-01 0.424752D-01 9 0.900456D-01 -0.222945D+00 -0.227497D+00 0.126819D+00 0.381597D+00 10 -0.163217D+00 0.944896D-01 0.131126D+00 0.904186D-01 0.424460D+00 11 0.855262D-01 -0.518065D-01 0.321263D+00 -0.229430D+00 0.196435D+00 12 -0.217252D-01 0.173916D+00 -0.301340D+00 -0.458267D+00 0.106803D+00 13 -0.148251D+00 -0.393694D+00 0.292352D-01 -0.151706D+00 -0.866126D-01 14 0.898457D-01 0.145880D-01 0.997734D-01 -0.557329D-01 0.624273D-01 15 -0.142800D-01 -0.344374D-01 0.431112D-01 0.508496D-01 0.650296D-02 16 -0.119164D+00 0.998705D-02 -0.366103D-01 0.564096D-01 -0.773030D-01 17 -0.336204D-01 0.210890D+00 -0.115490D+00 -0.462828D-02 0.420055D-01 18 0.000000D+00 0.651257D-01 0.463857D-01 -0.234556D-01 0.295928D-01 19 0.169748D-02 0.323392D-01 -0.700364D-01 -0.224582D-01 -0.377872D-01 20 0.338852D-01 -0.107917D-01 0.182370D-01 0.455162D-01 -0.165488D-01 21 0.319317D+00 -0.533916D-02 0.966011D-02 0.112562D-01 -0.287531D-01 22 0.124798D+00 -0.171118D-01 -0.334359D-01 -0.236637D-01 0.510589D-01 23 -0.371946D-01 0.350209D-02 0.152117D-02 0.370006D-02 0.208116D-01 24 -0.273336D-01 0.790552D-01 0.129842D-01 0.120139D-02 0.524994D-01 6 7 8 9 10 6 0.000000D+00 7 0.309962D-02 0.000000D+00 8 0.000000D+00 -0.799364D-01 0.000000D+00 9 0.426958D-02 -0.638991D+00 0.316681D+00 0.000000D+00 10 -0.127853D-02 -0.223439D+00 0.234207D+00 0.323670D-01 0.000000D+00 11 0.130463D-01 -0.191847D-01 -0.212131D+00 0.101535D+00 -0.195267D+00 12 -0.890848D-01 -0.369521D+00 -0.618407D+00 0.257248D-01 0.112294D+00 13 0.131687D+00 -0.136345D+00 -0.141369D+00 -0.340710D-02 0.733698D-01 14 0.199077D+00 0.175521D-01 -0.101109D+00 -0.117742D+00 0.115149D+00 15 0.189796D-01 -0.195851D-02 0.118738D+00 -0.133098D+00 0.871391D-01 16 -0.615357D-01 0.528386D-01 0.572626D-02 -0.584545D-01 -0.193042D+00 17 0.334659D+00 -0.369686D-01 -0.283004D-01 0.119590D+00 -0.233948D+00 18 -0.763195D-01 0.227409D-01 -0.602899D-01 0.110375D+00 -0.201023D+00 19 0.198174D+00 -0.190949D-02 -0.220457D-01 -0.504250D-01 0.108279D+00 20 0.104836D-01 0.473454D-01 0.560806D-01 0.200381D-01 0.474099D-01 21 -0.199518D-01 0.425300D-01 0.404389D-01 -0.227500D+00 0.395372D+00 22 0.000000D+00 -0.111264D+00 -0.126889D-01 -0.155288D+00 0.224348D+00 23 -0.178065D+00 -0.235856D-01 -0.277878D-02 0.426454D-01 -0.103552D+00 24 -0.578387D-01 0.469687D-02 0.297458D-02 -0.505587D-01 0.969162D-01 11 12 13 14 15 11 0.000000D+00 12 -0.361758D-01 0.000000D+00 13 0.578559D-01 0.110211D-01 0.000000D+00 14 0.432662D+00 -0.416389D-01 0.308543D-01 0.000000D+00 15 0.610470D-02 -0.103420D+00 0.676543D-01 -0.368226D+00 0.000000D+00 16 -0.237563D+00 0.633834D-01 -0.107781D-01 -0.191549D-01 0.456297D+00 17 -0.240249D+00 -0.965009D-02 0.243939D+00 -0.119082D+00 0.460026D-01 18 0.105733D+00 -0.215594D+00 0.496784D+00 0.123363D+00 -0.293254D+00 19 -0.201940D+00 -0.138038D-01 -0.340219D+00 0.234664D+00 -0.412320D+00 20 -0.261457D-01 0.286013D-01 -0.347692D-02 -0.306857D-01 0.480528D+00 21 -0.305250D+00 0.916607D-01 0.373049D+00 -0.119666D+00 0.679087D-01 22 -0.102349D+00 0.605809D-02 0.150045D+00 -0.363257D+00 -0.298579D+00 23 -0.438361D-01 -0.130499D+00 0.163446D+00 0.253215D+00 -0.385575D-01 24 0.460324D-01 0.101766D-01 -0.842163D-01 -0.458995D-01 -0.370577D-01 16 17 18 19 20 16 0.000000D+00 17 -0.120671D+00 0.000000D+00 18 0.238217D+00 -0.180411D+00 0.000000D+00 19 0.208472D+00 0.155530D+00 0.420789D-01 0.000000D+00 20 0.986706D-01 0.520784D-02 0.528652D-01 0.671122D-01 0.000000D+00 21 0.436761D+00 0.135785D+00 0.840620D-01 0.161503D+00 0.404616D-01 22 -0.306104D+00 0.105049D+00 -0.380204D+00 -0.528003D+00 -0.591350D-01 23 -0.264680D+00 0.630592D+00 -0.244335D+00 0.193818D+00 0.000000D+00 24 -0.802734D-02 0.101065D+00 0.884953D-01 -0.116625D+00 -0.169113D-01 21 22 23 24 21 0.000000D+00 22 0.562749D-01 0.000000D+00 23 0.385888D-01 -0.530433D-01 0.000000D+00 24 -0.106451D+00 -0.938731D-01 0.126994D+00 0.000000D+00 272 Coriolis couplings larger than .100D-02 along the X axis 272 Coriolis couplings larger than .100D-02 along the Y axis 268 Coriolis couplings larger than .100D-02 along the Z axis ================================================== Inertia Moments Derivatives w.r.t. Normal Modes ================================================== Units: amu^1/2.Ang Ixx Ixy Iyy Ixz Iyz Izz Q( 1) 1.76261 -0.14456 1.49979 -0.37461 -0.66163 0.33703 Q( 2) -1.26670 0.07184 -0.88690 -0.01997 -0.26028 -0.40401 Q( 3) -0.65990 0.03483 -0.69259 0.26364 1.62558 -0.02137 Q( 4) 2.96510 -0.17181 2.10777 -0.09398 -0.46608 0.96547 Q( 5) 2.65752 -0.20046 1.77688 0.10773 0.92248 1.12843 Q( 6) 2.69181 0.02093 1.96843 -0.04004 1.19721 0.72810 Q( 7) 0.02497 0.35902 0.73055 0.02675 0.18604 -1.38423 Q( 8) 0.13217 -0.50041 -1.63679 -0.01092 -0.25700 2.10827 Q( 9) 0.02489 1.59230 -1.30065 1.05326 0.28597 -1.72911 Q( 10) 0.53332 0.23699 -0.21958 -2.31477 -0.45784 0.71501 Q( 11) -0.37077 0.21911 -0.14698 -2.16608 1.60379 -0.18318 Q( 12) -0.28815 -0.67238 0.57075 0.80730 -0.30209 0.57334 Q( 13) 0.24277 -0.36211 0.92571 -1.77069 -0.51751 1.34239 Q( 14) -3.25602 0.21907 -1.25044 -1.58236 -1.39006 -5.42963 Q( 15) 2.10799 4.95144 -3.53866 -0.05700 -0.39787 -1.37163 Q( 16) -4.69585 -0.95667 -4.49498 0.22858 1.11163 -8.26261 Q( 17) -0.20937 2.10617 0.36495 -0.76680 0.26029 -0.01854 Q( 18) 1.83741 -2.97719 2.58449 -0.33777 -0.40424 4.39654 Q( 19) 2.06782 -2.67322 3.03817 -0.62701 0.08718 4.64127 Q( 20) -0.56366 1.07198 25.82173 0.11356 -0.08945 25.51412 Q( 21) 0.59480 -0.15939 -6.20840 0.77696 -1.22881 -5.26305 Q( 22) -1.06182 0.75936 7.45464 0.26908 0.19357 7.27447 Q( 23) -0.38286 -0.20748 5.22914 0.85161 -0.96919 2.56839 Q( 24) 0.03272 -0.15208 0.05389 -0.12933 -0.16715 0.13625 ================================================== Vibro-rotational Alpha Matrix ================================================== Vibro-Rot alpha Matrix (in cm^-1) --------------------------------- A(x) B(y) C(z) Q( 1) -0.00122 -0.00001 -0.00000 Q( 2) -0.00215 -0.00001 -0.00000 Q( 3) -0.00209 -0.00001 -0.00000 Q( 4) -0.00168 -0.00001 -0.00000 Q( 5) -0.00188 -0.00001 -0.00001 Q( 6) -0.00185 -0.00001 -0.00000 Q( 7) 0.00217 -0.00004 -0.00012 Q( 8) 0.00214 -0.00003 -0.00009 Q( 9) -0.00051 -0.00002 0.00012 Q( 10) -0.00015 0.00003 -0.00001 Q( 11) -0.00042 0.00003 -0.00001 Q( 12) -0.00004 0.00001 0.00006 Q( 13) -0.00030 0.00002 -0.00003 Q( 14) -0.00504 -0.00002 -0.00009 Q( 15) 0.00081 0.00001 -0.00005 Q( 16) 0.00322 0.00001 0.00010 Q( 17) 0.00078 0.00001 -0.00001 Q( 18) 0.00102 -0.00000 0.00003 Q( 19) 0.00074 -0.00001 0.00001 Q( 20) -0.00155 -0.00008 -0.00005 Q( 21) 0.00399 0.00001 0.00003 Q( 22) -0.01681 -0.00003 0.00005 Q( 23) 0.00504 0.00001 0.00004 Q( 24) 0.02550 0.00012 0.00002 Vibro-Rot alpha Matrix (in MHz) ------------------------------- A(x) B(y) C(z) Q( 1) -36.62746 -0.27642 -0.06055 Q( 2) -64.51371 -0.31758 -0.12236 Q( 3) -62.75716 -0.32887 -0.12787 Q( 4) -50.34470 -0.30272 -0.14041 Q( 5) -56.35434 -0.28757 -0.18704 Q( 6) -55.36764 -0.35386 -0.11805 Q( 7) 65.10771 -1.23902 -3.56464 Q( 8) 64.25536 -1.04895 -2.71444 Q( 9) -15.16536 -0.66482 3.54554 Q( 10) -4.64575 0.89834 -0.21877 Q( 11) -12.56902 0.84403 -0.26682 Q( 12) -1.23112 0.34623 1.75981 Q( 13) -8.86861 0.70081 -0.82044 Q( 14) -151.04607 -0.63915 -2.66186 Q( 15) 24.21752 0.27792 -1.37094 Q( 16) 96.60304 0.23077 2.86409 Q( 17) 23.28842 0.22738 -0.29517 Q( 18) 30.44909 -0.02596 0.80072 Q( 19) 22.18776 -0.25913 0.36314 Q( 20) -46.42268 -2.29201 -1.59155 Q( 21) 119.71645 0.23878 0.97180 Q( 22) -503.89292 -1.03931 1.38298 Q( 23) 151.15974 0.42283 1.29487 Q( 24) 764.35215 3.63776 0.47922 ================================================== Quartic Centrifugal Distortion Constants ================================================== NOTE: Values in Cartesian coords. refer to the structure in Eckart orientation. Quartic Centrifugal Distortion Constants Tau Prime -------------------------------------------------- cm^-1 MHz TauP aaaa -0.1247128622D-04 -0.3738797550D+00 TauP bbaa 0.1510440631D-06 0.4528187093D-02 TauP bbbb -0.6028969772D-07 -0.1807439667D-02 TauP ccaa 0.1400185859D-06 0.4197651604D-02 TauP ccbb -0.5276007026D-07 -0.1581707115D-02 TauP cccc -0.4633585005D-07 -0.1389113838D-02 Asymmetric Top Reduction ------------------------ Asymmetry parameter | Reference formula Kappa : -0.9926705937 | [2B-A-C]/[A-C] Delta : 0.0036647031 | [B-C]/[A-C] Sigma : 544.7352333839 | [2A'-B'-C']/[B'-C'] (A,B,C) : equilibrium rotational constants (A',B',C'): effective rotational constants Constants in the Asymmetrically reduced Hamiltonian --------------------------------------------------- cm^-1 MHz DELTA J : 0.1332819347D-07 0.3995691881D-03 DELTA K : 0.3204053587D-05 0.9605511003D-01 DELTA JK : -0.9956022510D-07 -0.2984740460D-02 delta J : 0.8721154793D-09 0.2614536432D-04 delta K : 0.3538434230D-07 0.1060795895D-02 Effective Rotational Constants (Include Terms due to Quartic Centrifugal Distortion Constants) --------------------------------------------------------------- Be in cm^-1 B(A) in cm^-1 B(A) in MHz a 0.892321459 0.892321459 26751.12436 b 0.078435553 0.078435629 2351.44100 c 0.075441932 0.075441857 2261.68998 Nielsen Centrifugal Distortion Constants ---------------------------------------- cm^-1 MHz DJ 0.1329364949D-07 0.3985335858D-03 DJK -0.9935296124D-07 -0.2978526846D-02 DK 0.3203880867D-05 0.9604993202D-01 dJ 0.8721154793D-09 0.2614536432D-04 R5 0.1125150060D-08 0.3373115022D-04 R6 -0.1727198835D-10 -0.5178011843D-06 Constants in the Symmetrically Reduced Hamiltonian -------------------------------------------------- cm^-1 MHz D J : 0.1329571499D-07 0.3985955079D-03 D JK : -0.9936535423D-07 -0.2978898379D-02 D K : 0.3203891194D-05 0.9605024163D-01 d 1 : -0.8721154793D-09 -0.2614536432D-04 d 2 : -0.1623923887D-10 -0.4868401337D-06 Effective Rotational Constants (Include Terms due to Quartic Centrifugal Distortion Constants) --------------------------------------------------------------- Be in cm^-1 B(S) in cm^-1 B(S) in MHz a 0.892321459 0.892321459 26751.12436 b 0.078435553 0.078435558 2351.43887 c 0.075441932 0.075441928 2261.69210 Wilson Centrifugal Distortion Constants --------------------------------------- cm^-1 MHz DJ 0.1507242443D-07 0.4518599168D-03 DJK -0.1056668804D-06 -0.3167813380D-02 DK 0.3208416011D-05 0.9618589222D-01 Nielsen Centrifugal Distortion Constants ---------------------------------------- cm^-1 MHz DJ 0.1329364949D-07 0.3985335858D-03 DJK -0.9935296124D-07 -0.2978526846D-02 DK 0.3203880867D-05 0.9604993202D-01 dJ 0.8721154793D-09 0.2614536432D-04 R5 0.1125150060D-08 0.3373115022D-04 R6 -0.1727198835D-10 -0.5178011843D-06 ================================================== Average Coordinates and Mean Square Amplitudes ================================================== NOTE: Temperature is given in K between parentheses For Cartesian and internal coords., units are given between parentheses next to each label Mean Square Amplitudes of Normal Coordinates (in amu.bohr^2) ----------------------------------------------------------- Mode (0) (298.15) (298.15) class. 1 0.015738 0.015738 0.067320 2 0.019346 0.019346 0.101725 3 0.019470 0.019470 0.103034 4 0.019747 0.019747 0.105980 5 0.020060 0.020060 0.109367 6 0.022621 0.022621 0.139082 7 0.039972 0.040028 0.434266 8 0.040822 0.040888 0.452921 9 0.042888 0.042986 0.499923 10 0.043852 0.043968 0.522647 11 0.046032 0.046199 0.575908 12 0.047641 0.047856 0.616884 13 0.052265 0.052669 0.742423 14 0.055784 0.056398 0.845763 15 0.057493 0.058232 0.898378 16 0.059849 0.060790 0.973544 17 0.069132 0.071233 1.298968 18 0.079623 0.083879 1.723128 19 0.084223 0.089751 1.927980 20 0.156755 0.215022 6.678475 21 0.209661 0.349567 11.947422 22 0.253501 0.489811 17.466074 23 0.298351 0.660488 24.193113 24 0.468203 1.557304 59.580598 Mean Square Amplitudes of Cartesian Coordinates ----------------------------------------------- Label <(S-Se)^2>^1/2 (0) <(S-Se)^2>^1/2 (298.15) X(1) (Angs) 0.040339 0.047126 Y(1) (Angs) 0.040681 0.048996 Z(1) (Angs) 0.051464 0.087327 X(2) (Angs) 0.037280 0.038790 Y(2) (Angs) 0.049110 0.063299 Z(2) (Angs) 0.053291 0.090236 X(3) (Angs) 0.027922 0.033937 Y(3) (Angs) 0.017086 0.023169 Z(3) (Angs) 0.020064 0.035414 X(4) (Angs) 0.171504 0.220507 Y(4) (Angs) 0.221724 0.323417 Z(4) (Angs) 0.149664 0.211177 X(5) (Angs) 0.123368 0.131306 Y(5) (Angs) 0.118598 0.131989 Z(5) (Angs) 0.105509 0.142811 X(6) (Angs) 0.124213 0.131724 Y(6) (Angs) 0.114567 0.124002 Z(6) (Angs) 0.109095 0.146496 X(7) (Angs) 0.038816 0.044121 Y(7) (Angs) 0.033849 0.044328 Z(7) (Angs) 0.044195 0.079020 X(8) (Angs) 0.151261 0.185694 Y(8) (Angs) 0.210611 0.278282 Z(8) (Angs) 0.116872 0.166253 X(9) (Angs) 0.125825 0.147445 Y(9) (Angs) 0.119082 0.140011 Z(9) (Angs) 0.111096 0.160587 X(10) (Angs) 0.126634 0.150083 Y(10) (Angs) 0.112248 0.127828 Z(10) (Angs) 0.119945 0.174141 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000171 0.000000126 -0.000000256 2 6 0.000000045 -0.000000171 0.000000177 3 16 -0.000000104 -0.000000342 0.000000470 4 1 0.000000325 -0.000000561 0.000000226 5 1 -0.000000054 -0.000000262 0.000000371 6 1 -0.000000369 0.000000221 0.000000426 7 8 -0.000000017 0.000000400 -0.000000383 8 1 0.000000084 0.000000196 -0.000000305 9 1 -0.000000082 0.000000411 -0.000000333 10 1 0.000000343 -0.000000018 -0.000000394 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000561 RMS 0.000000293 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 At 1st pt F.D. properties file 721 does not exist. At 1st pt F.D. properties file 722 does not exist. D2Numr ... symmetry will not be used. Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.1420432094 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.14D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44377/Gau-3542029.chk" B after Tr= 0.000004 -0.000008 0.000105 Rot= 1.000000 0.000031 0.000001 -0.000005 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=83432620. 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. SCF Done: E(RB3LYP) = -553.313246373 A.U. after 7 cycles NFock= 7 Conv=0.42D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.28344859D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404593. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.58D+01 1.77D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.88D+00 6.75D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 9.42D-02 4.91D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 2.97D-04 2.55D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 7.19D-07 9.89D-05. 19 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 7.07D-10 3.15D-06. 5 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 7.01D-13 1.18D-07. 2 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 7.16D-16 5.25D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 51.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85198 -19.13745 -10.23044 -10.21115 -7.93825 Alpha occ. eigenvalues -- -5.90213 -5.89871 -5.89201 -1.03689 -0.80608 Alpha occ. eigenvalues -- -0.70383 -0.62641 -0.52920 -0.48247 -0.44682 Alpha occ. eigenvalues -- -0.42019 -0.39588 -0.35454 -0.34017 -0.29721 Alpha occ. eigenvalues -- -0.24934 Alpha virt. eigenvalues -- -0.01793 0.00255 0.01816 0.02764 0.03232 Alpha virt. eigenvalues -- 0.05291 0.06670 0.07182 0.07302 0.07904 Alpha virt. eigenvalues -- 0.09843 0.10368 0.12087 0.13283 0.15437 Alpha virt. eigenvalues -- 0.15930 0.18252 0.19015 0.20750 0.22256 Alpha virt. eigenvalues -- 0.23001 0.25748 0.27173 0.27886 0.28581 Alpha virt. eigenvalues -- 0.31024 0.33229 0.33607 0.35008 0.38844 Alpha virt. eigenvalues -- 0.39331 0.41080 0.42802 0.45854 0.46588 Alpha virt. eigenvalues -- 0.50334 0.53081 0.56386 0.58071 0.60895 Alpha virt. eigenvalues -- 0.61638 0.64708 0.67317 0.69239 0.72938 Alpha virt. eigenvalues -- 0.77079 0.80812 0.82585 0.84852 0.89100 Alpha virt. eigenvalues -- 0.92256 0.96291 0.99134 1.05430 1.07588 Alpha virt. eigenvalues -- 1.09264 1.18296 1.20382 1.26120 1.26679 Alpha virt. eigenvalues -- 1.34657 1.37080 1.43679 1.46966 1.49665 Alpha virt. eigenvalues -- 1.52914 1.59657 1.66231 1.70532 1.71466 Alpha virt. eigenvalues -- 1.72567 1.77745 1.79900 1.89254 1.92686 Alpha virt. eigenvalues -- 1.99503 2.03446 2.04756 2.10386 2.14538 Alpha virt. eigenvalues -- 2.16802 2.18875 2.22156 2.25389 2.28346 Alpha virt. eigenvalues -- 2.28913 2.30637 2.35885 2.37902 2.40223 Alpha virt. eigenvalues -- 2.47135 2.51912 2.61070 2.67062 2.69773 Alpha virt. eigenvalues -- 2.76953 2.77952 2.79997 2.93293 3.12364 Alpha virt. eigenvalues -- 3.21935 3.25053 3.28728 3.34966 3.41702 Alpha virt. eigenvalues -- 3.44856 3.45936 3.48665 3.52763 3.56966 Alpha virt. eigenvalues -- 3.71686 3.90498 4.18521 4.21547 4.40261 Alpha virt. eigenvalues -- 5.04572 5.36557 5.74447 6.87037 6.95674 Alpha virt. eigenvalues -- 7.00861 7.14253 7.30744 7.90603 17.32581 Alpha virt. eigenvalues -- 17.37385 17.56030 23.85939 23.92014 49.92691 Alpha virt. eigenvalues -- 189.06337 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.013489 0.126137 0.057617 -0.010855 0.003836 -0.041803 2 C 0.126137 5.260662 0.058031 -0.003947 0.350749 0.426467 3 S 0.057617 0.058031 15.855220 0.275540 -0.046238 -0.041087 4 H -0.010855 -0.003947 0.275540 0.657098 -0.006745 0.005156 5 H 0.003836 0.350749 -0.046238 -0.006745 0.613191 -0.034824 6 H -0.041803 0.426467 -0.041087 0.005156 -0.034824 0.541933 7 O 0.185315 -0.044113 0.011263 0.000100 -0.003514 0.001631 8 H -0.005490 -0.010191 0.005003 0.000043 0.005702 -0.000713 9 H 0.430452 -0.038654 -0.001552 -0.000875 0.007090 -0.008415 10 H 0.392027 -0.023522 -0.007365 0.003709 -0.010738 0.007367 7 8 9 10 1 C 0.185315 -0.005490 0.430452 0.392027 2 C -0.044113 -0.010191 -0.038654 -0.023522 3 S 0.011263 0.005003 -0.001552 -0.007365 4 H 0.000100 0.000043 -0.000875 0.003709 5 H -0.003514 0.005702 0.007090 -0.010738 6 H 0.001631 -0.000713 -0.008415 0.007367 7 O 8.114067 0.246536 -0.060292 -0.034744 8 H 0.246536 0.505059 0.011513 -0.011970 9 H -0.060292 0.011513 0.573634 -0.042732 10 H -0.034744 -0.011970 -0.042732 0.623836 Mulliken charges: 1 1 C -0.150724 2 C -0.101619 3 S -0.166431 4 H 0.080776 5 H 0.121490 6 H 0.144287 7 O -0.416249 8 H 0.254508 9 H 0.129832 10 H 0.104131 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.083239 2 C 0.164157 3 S -0.085656 7 O -0.161740 APT charges: 1 1 C 0.497970 2 C 0.126191 3 S -0.120078 4 H 0.016755 5 H -0.047043 6 H 0.000416 7 O -0.652532 8 H 0.247115 9 H -0.008503 10 H -0.060291 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.429177 2 C 0.079563 3 S -0.103323 7 O -0.405417 Electronic spatial extent (au): = 525.2212 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3138 Y= 0.1942 Z= 2.0062 Tot= 2.0399 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.5452 YY= -32.9871 ZZ= -30.6238 XY= 2.0974 XZ= 2.7239 YZ= -0.6965 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.1598 YY= 1.3982 ZZ= 3.7616 XY= 2.0974 XZ= 2.7239 YZ= -0.6965 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.8976 YYY= 1.0419 ZZZ= 2.2139 XYY= 4.4770 XXY= -0.0906 XXZ= 13.2599 XZZ= 5.2674 YZZ= 0.5178 YYZ= 0.9926 XYZ= 5.3030 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -577.9763 YYYY= -89.7175 ZZZZ= -56.2817 XXXY= 26.9239 XXXZ= 27.3709 YYYX= 1.6257 YYYZ= -1.8671 ZZZX= 1.6752 ZZZY= -1.3316 XXYY= -107.6886 XXZZ= -92.8921 YYZZ= -21.8719 XXYZ= 0.4761 YYXZ= -0.0060 ZZXY= 1.7666 N-N= 1.621420432094D+02 E-N=-1.634170989173D+03 KE= 5.521069860092D+02 Exact polarizability: 63.418 2.589 47.397 0.089 0.511 44.151 Approx polarizability: 81.746 6.211 68.431 -0.153 -1.161 67.900 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000154 0.000000913 -0.000018098 2 6 0.000000008 0.000001838 -0.000018031 3 16 -0.000001021 -0.000002806 0.000020298 4 1 0.000001602 0.000000486 0.000001066 5 1 0.000000655 0.000000291 -0.000001831 6 1 -0.000001221 -0.000000171 -0.000001362 7 8 0.000000857 -0.000000616 0.000023121 8 1 -0.000001763 -0.000001648 0.000000660 9 1 0.000001577 0.000002206 -0.000001997 10 1 -0.000000849 -0.000000493 -0.000003826 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023121 RMS 0.000007434 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 1 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.1434609747 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.14D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44377/Gau-3542029.chk" B after Tr= -0.000004 0.000008 -0.000105 Rot= 1.000000 -0.000031 -0.000001 0.000005 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=83432620. 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. SCF Done: E(RB3LYP) = -553.313246371 A.U. after 7 cycles NFock= 7 Conv=0.42D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.28457542D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404593. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.58D+01 1.77D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.88D+00 6.75D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 9.44D-02 4.91D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 2.98D-04 2.56D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 7.20D-07 9.92D-05. 19 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 7.05D-10 3.15D-06. 5 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 6.99D-13 1.19D-07. 2 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 7.18D-16 5.27D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 51.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85199 -19.13745 -10.23045 -10.21117 -7.93826 Alpha occ. eigenvalues -- -5.90214 -5.89872 -5.89202 -1.03690 -0.80609 Alpha occ. eigenvalues -- -0.70384 -0.62642 -0.52918 -0.48254 -0.44681 Alpha occ. eigenvalues -- -0.42010 -0.39598 -0.35468 -0.34008 -0.29719 Alpha occ. eigenvalues -- -0.24936 Alpha virt. eigenvalues -- -0.01794 0.00259 0.01815 0.02763 0.03228 Alpha virt. eigenvalues -- 0.05291 0.06676 0.07180 0.07301 0.07903 Alpha virt. eigenvalues -- 0.09840 0.10371 0.12096 0.13275 0.15417 Alpha virt. eigenvalues -- 0.15931 0.18270 0.19013 0.20753 0.22257 Alpha virt. eigenvalues -- 0.23008 0.25721 0.27179 0.27901 0.28593 Alpha virt. eigenvalues -- 0.31020 0.33228 0.33597 0.35001 0.38833 Alpha virt. eigenvalues -- 0.39336 0.41080 0.42816 0.45848 0.46581 Alpha virt. eigenvalues -- 0.50338 0.53080 0.56389 0.58077 0.60882 Alpha virt. eigenvalues -- 0.61640 0.64712 0.67323 0.69234 0.72933 Alpha virt. eigenvalues -- 0.77084 0.80811 0.82568 0.84859 0.89067 Alpha virt. eigenvalues -- 0.92272 0.96292 0.99131 1.05437 1.07586 Alpha virt. eigenvalues -- 1.09277 1.18275 1.20391 1.26115 1.26675 Alpha virt. eigenvalues -- 1.34674 1.37067 1.43685 1.46958 1.49664 Alpha virt. eigenvalues -- 1.52925 1.59662 1.66220 1.70532 1.71460 Alpha virt. eigenvalues -- 1.72570 1.77745 1.79890 1.89252 1.92689 Alpha virt. eigenvalues -- 1.99527 2.03449 2.04760 2.10379 2.14494 Alpha virt. eigenvalues -- 2.16835 2.18892 2.22152 2.25393 2.28344 Alpha virt. eigenvalues -- 2.28913 2.30650 2.35868 2.37877 2.40249 Alpha virt. eigenvalues -- 2.47113 2.51927 2.61034 2.67054 2.69768 Alpha virt. eigenvalues -- 2.76940 2.77958 2.80011 2.93288 3.12378 Alpha virt. eigenvalues -- 3.21953 3.25075 3.28727 3.34931 3.41696 Alpha virt. eigenvalues -- 3.44841 3.45906 3.48647 3.52784 3.56990 Alpha virt. eigenvalues -- 3.71684 3.90504 4.18515 4.21542 4.40263 Alpha virt. eigenvalues -- 5.04567 5.36576 5.74442 6.87031 6.95678 Alpha virt. eigenvalues -- 7.00868 7.14249 7.30743 7.90604 17.32580 Alpha virt. eigenvalues -- 17.37384 17.56026 23.85937 23.92018 49.92690 Alpha virt. eigenvalues -- 189.06339 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.012074 0.127529 0.057571 -0.010918 0.003500 -0.041757 2 C 0.127529 5.259281 0.058063 -0.003995 0.351037 0.426307 3 S 0.057571 0.058063 15.855059 0.275621 -0.046284 -0.041011 4 H -0.010918 -0.003995 0.275621 0.657113 -0.006747 0.005157 5 H 0.003500 0.351037 -0.046284 -0.006747 0.613257 -0.034808 6 H -0.041757 0.426307 -0.041011 0.005157 -0.034808 0.542016 7 O 0.185362 -0.044160 0.011316 0.000097 -0.003564 0.001712 8 H -0.005504 -0.010195 0.004953 0.000044 0.005759 -0.000712 9 H 0.430386 -0.038483 -0.001526 -0.000864 0.007091 -0.008455 10 H 0.392302 -0.024002 -0.007299 0.003744 -0.010662 0.007375 7 8 9 10 1 C 0.185362 -0.005504 0.430386 0.392302 2 C -0.044160 -0.010195 -0.038483 -0.024002 3 S 0.011316 0.004953 -0.001526 -0.007299 4 H 0.000097 0.000044 -0.000864 0.003744 5 H -0.003564 0.005759 0.007091 -0.010662 6 H 0.001712 -0.000712 -0.008455 0.007375 7 O 8.113925 0.246537 -0.060241 -0.034766 8 H 0.246537 0.505087 0.011512 -0.011981 9 H -0.060241 0.011512 0.573627 -0.042726 10 H -0.034766 -0.011981 -0.042726 0.623933 Mulliken charges: 1 1 C -0.150544 2 C -0.101381 3 S -0.166463 4 H 0.080748 5 H 0.121420 6 H 0.144176 7 O -0.416219 8 H 0.254501 9 H 0.129679 10 H 0.104083 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.083218 2 C 0.164215 3 S -0.085715 7 O -0.161718 APT charges: 1 1 C 0.498050 2 C 0.126364 3 S -0.120132 4 H 0.016754 5 H -0.047062 6 H 0.000335 7 O -0.652556 8 H 0.247092 9 H -0.008542 10 H -0.060304 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.429204 2 C 0.079637 3 S -0.103378 7 O -0.405463 Electronic spatial extent (au): = 525.2070 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3109 Y= 0.1929 Z= 2.0014 Tot= 2.0346 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.5735 YY= -32.9956 ZZ= -30.6025 XY= 2.0817 XZ= 2.7174 YZ= -0.6979 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.1830 YY= 1.3949 ZZ= 3.7880 XY= 2.0817 XZ= 2.7174 YZ= -0.6979 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.8154 YYY= 1.0411 ZZZ= 2.2344 XYY= 4.4722 XXY= -0.1144 XXZ= 13.2451 XZZ= 5.2948 YZZ= 0.5186 YYZ= 0.9982 XYZ= 5.3069 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -578.3155 YYYY= -89.7240 ZZZZ= -56.2471 XXXY= 26.7833 XXXZ= 27.3332 YYYX= 1.6162 YYYZ= -1.8671 ZZZX= 1.7194 ZZZY= -1.3267 XXYY= -107.7365 XXZZ= -92.7955 YYZZ= -21.8717 XXYZ= 0.4747 YYXZ= 0.0012 ZZXY= 1.7807 N-N= 1.621434609747D+02 E-N=-1.634173410494D+03 KE= 5.521069832674D+02 Exact polarizability: 63.407 2.585 47.394 0.079 0.511 44.153 Approx polarizability: 81.734 6.203 68.421 -0.166 -1.166 67.910 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000934 -0.000001502 0.000017746 2 6 -0.000000221 -0.000001794 0.000018522 3 16 0.000001242 0.000002066 -0.000018768 4 1 -0.000000943 -0.000001205 -0.000001192 5 1 -0.000000920 -0.000001051 0.000002122 6 1 0.000000340 0.000000405 0.000002591 7 8 -0.000002347 0.000001339 -0.000021598 8 1 0.000000975 0.000000704 -0.000003855 9 1 -0.000001106 -0.000000523 0.000002926 10 1 0.000002045 0.000001561 0.000001505 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021598 RMS 0.000007185 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 1 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.1343631271 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.14D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44377/Gau-3542029.chk" B after Tr= -0.000055 0.000113 0.000108 Rot= 1.000000 0.000078 -0.000007 0.000035 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=83432620. 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. SCF Done: E(RB3LYP) = -553.313246204 A.U. after 8 cycles NFock= 8 Conv=0.52D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.28549751D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404593. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.58D+01 1.77D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.87D+00 6.77D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 9.44D-02 4.92D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 2.99D-04 2.56D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 7.22D-07 9.96D-05. 19 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 7.10D-10 3.19D-06. 5 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 7.06D-13 1.20D-07. 2 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 7.21D-16 5.26D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 51.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85199 -19.13743 -10.23040 -10.21115 -7.93826 Alpha occ. eigenvalues -- -5.90214 -5.89871 -5.89202 -1.03686 -0.80605 Alpha occ. eigenvalues -- -0.70385 -0.62637 -0.52915 -0.48255 -0.44673 Alpha occ. eigenvalues -- -0.42016 -0.39597 -0.35446 -0.34015 -0.29721 Alpha occ. eigenvalues -- -0.24935 Alpha virt. eigenvalues -- -0.01796 0.00258 0.01816 0.02767 0.03229 Alpha virt. eigenvalues -- 0.05284 0.06670 0.07188 0.07303 0.07904 Alpha virt. eigenvalues -- 0.09844 0.10363 0.12098 0.13314 0.15431 Alpha virt. eigenvalues -- 0.15924 0.18269 0.19021 0.20751 0.22261 Alpha virt. eigenvalues -- 0.23002 0.25735 0.27190 0.27894 0.28588 Alpha virt. eigenvalues -- 0.31024 0.33235 0.33606 0.35002 0.38798 Alpha virt. eigenvalues -- 0.39344 0.41087 0.42831 0.45844 0.46579 Alpha virt. eigenvalues -- 0.50337 0.53076 0.56387 0.58072 0.60906 Alpha virt. eigenvalues -- 0.61649 0.64705 0.67330 0.69245 0.72920 Alpha virt. eigenvalues -- 0.77078 0.80803 0.82581 0.84843 0.89074 Alpha virt. eigenvalues -- 0.92301 0.96296 0.99136 1.05427 1.07579 Alpha virt. eigenvalues -- 1.09270 1.18279 1.20398 1.26126 1.26687 Alpha virt. eigenvalues -- 1.34660 1.37086 1.43690 1.46948 1.49706 Alpha virt. eigenvalues -- 1.52877 1.59664 1.66238 1.70505 1.71461 Alpha virt. eigenvalues -- 1.72579 1.77751 1.79906 1.89224 1.92698 Alpha virt. eigenvalues -- 1.99515 2.03519 2.04744 2.10368 2.14504 Alpha virt. eigenvalues -- 2.16820 2.18891 2.22166 2.25373 2.28333 Alpha virt. eigenvalues -- 2.28913 2.30654 2.35884 2.37876 2.40217 Alpha virt. eigenvalues -- 2.47134 2.51942 2.61034 2.67055 2.69783 Alpha virt. eigenvalues -- 2.76921 2.77962 2.80070 2.93280 3.12374 Alpha virt. eigenvalues -- 3.21959 3.25043 3.28722 3.34938 3.41710 Alpha virt. eigenvalues -- 3.44827 3.45938 3.48674 3.52791 3.56976 Alpha virt. eigenvalues -- 3.71679 3.90500 4.18519 4.21545 4.40259 Alpha virt. eigenvalues -- 5.04579 5.36557 5.74445 6.87038 6.95671 Alpha virt. eigenvalues -- 7.00868 7.14249 7.30745 7.90587 17.32586 Alpha virt. eigenvalues -- 17.37380 17.56025 23.85941 23.92019 49.92693 Alpha virt. eigenvalues -- 189.06318 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.012478 0.128606 0.056412 -0.011041 0.003202 -0.041744 2 C 0.128606 5.256897 0.058866 -0.003660 0.351622 0.426227 3 S 0.056412 0.058866 15.855337 0.275604 -0.046193 -0.041059 4 H -0.011041 -0.003660 0.275604 0.656963 -0.006827 0.005156 5 H 0.003202 0.351622 -0.046193 -0.006827 0.612842 -0.034681 6 H -0.041744 0.426227 -0.041059 0.005156 -0.034681 0.541889 7 O 0.185088 -0.043815 0.011290 0.000094 -0.003562 0.001687 8 H -0.005562 -0.010147 0.004969 0.000043 0.005725 -0.000708 9 H 0.430381 -0.038595 -0.001512 -0.000856 0.007098 -0.008439 10 H 0.392173 -0.023785 -0.007192 0.003674 -0.010683 0.007367 7 8 9 10 1 C 0.185088 -0.005562 0.430381 0.392173 2 C -0.043815 -0.010147 -0.038595 -0.023785 3 S 0.011290 0.004969 -0.001512 -0.007192 4 H 0.000094 0.000043 -0.000856 0.003674 5 H -0.003562 0.005725 0.007098 -0.010683 6 H 0.001687 -0.000708 -0.008439 0.007367 7 O 8.113856 0.246614 -0.060240 -0.034765 8 H 0.246614 0.505024 0.011511 -0.011980 9 H -0.060240 0.011511 0.573664 -0.042686 10 H -0.034765 -0.011980 -0.042686 0.623696 Mulliken charges: 1 1 C -0.149994 2 C -0.102217 3 S -0.166522 4 H 0.080850 5 H 0.121457 6 H 0.144306 7 O -0.416247 8 H 0.254511 9 H 0.129674 10 H 0.104181 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.083860 2 C 0.163547 3 S -0.085671 7 O -0.161736 APT charges: 1 1 C 0.497891 2 C 0.126555 3 S -0.120195 4 H 0.016715 5 H -0.046975 6 H 0.000302 7 O -0.652611 8 H 0.247100 9 H -0.008569 10 H -0.060214 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.429109 2 C 0.079883 3 S -0.103481 7 O -0.405511 Electronic spatial extent (au): = 525.3003 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3105 Y= 0.1948 Z= 2.0082 Tot= 2.0414 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.5499 YY= -33.0150 ZZ= -30.5914 XY= 2.0802 XZ= 2.7099 YZ= -0.6880 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.1645 YY= 1.3704 ZZ= 3.7941 XY= 2.0802 XZ= 2.7099 YZ= -0.6880 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.8416 YYY= 1.0472 ZZZ= 2.2310 XYY= 4.5093 XXY= -0.1235 XXZ= 13.2999 XZZ= 5.2474 YZZ= 0.5148 YYZ= 0.9885 XYZ= 5.2853 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -578.1973 YYYY= -89.7141 ZZZZ= -56.2401 XXXY= 26.8514 XXXZ= 27.3004 YYYX= 1.6110 YYYZ= -1.8687 ZZZX= 1.6951 ZZZY= -1.3356 XXYY= -107.8100 XXZZ= -92.7787 YYZZ= -21.8802 XXYZ= 0.4909 YYXZ= 0.0092 ZZXY= 1.7824 N-N= 1.621343631271D+02 E-N=-1.634155874625D+03 KE= 5.521068574608D+02 Exact polarizability: 63.420 2.583 47.393 0.082 0.510 44.142 Approx polarizability: 81.746 6.208 68.390 -0.170 -1.152 67.909 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009920 0.000007584 0.000009141 2 6 -0.000001730 0.000016142 -0.000013425 3 16 0.000008752 -0.000000203 0.000029277 4 1 0.000011115 -0.000013538 -0.000025712 5 1 0.000000343 0.000002310 -0.000001825 6 1 -0.000000721 -0.000000255 -0.000001981 7 8 -0.000004124 -0.000016266 0.000003602 8 1 -0.000001094 0.000002363 -0.000002373 9 1 -0.000001241 -0.000000618 0.000001593 10 1 -0.000001379 0.000002481 0.000001703 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029277 RMS 0.000009867 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 2 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.1509609955 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.15D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44377/Gau-3542029.chk" B after Tr= 0.000055 -0.000113 -0.000108 Rot= 1.000000 -0.000078 0.000007 -0.000035 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=83432620. 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. SCF Done: E(RB3LYP) = -553.313246213 A.U. after 8 cycles NFock= 8 Conv=0.52D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.28253595D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404593. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.58D+01 1.77D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.89D+00 6.72D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 9.40D-02 4.89D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 2.97D-04 2.55D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 7.18D-07 9.90D-05. 19 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 7.02D-10 3.15D-06. 5 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 6.96D-13 1.15D-07. 2 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 7.14D-16 5.25D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 51.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85199 -19.13747 -10.23048 -10.21117 -7.93825 Alpha occ. eigenvalues -- -5.90213 -5.89871 -5.89201 -1.03692 -0.80612 Alpha occ. eigenvalues -- -0.70382 -0.62646 -0.52922 -0.48246 -0.44691 Alpha occ. eigenvalues -- -0.42013 -0.39588 -0.35476 -0.34009 -0.29719 Alpha occ. eigenvalues -- -0.24935 Alpha virt. eigenvalues -- -0.01791 0.00256 0.01814 0.02759 0.03231 Alpha virt. eigenvalues -- 0.05298 0.06676 0.07174 0.07301 0.07903 Alpha virt. eigenvalues -- 0.09839 0.10376 0.12086 0.13245 0.15423 Alpha virt. eigenvalues -- 0.15936 0.18253 0.19007 0.20752 0.22253 Alpha virt. eigenvalues -- 0.23007 0.25735 0.27162 0.27893 0.28586 Alpha virt. eigenvalues -- 0.31020 0.33223 0.33597 0.35008 0.38877 Alpha virt. eigenvalues -- 0.39324 0.41072 0.42786 0.45858 0.46591 Alpha virt. eigenvalues -- 0.50335 0.53085 0.56388 0.58076 0.60869 Alpha virt. eigenvalues -- 0.61629 0.64716 0.67310 0.69228 0.72950 Alpha virt. eigenvalues -- 0.77085 0.80820 0.82572 0.84868 0.89093 Alpha virt. eigenvalues -- 0.92227 0.96288 0.99129 1.05440 1.07595 Alpha virt. eigenvalues -- 1.09271 1.18291 1.20374 1.26108 1.26668 Alpha virt. eigenvalues -- 1.34671 1.37061 1.43673 1.46973 1.49621 Alpha virt. eigenvalues -- 1.52961 1.59656 1.66214 1.70559 1.71466 Alpha virt. eigenvalues -- 1.72558 1.77739 1.79884 1.89281 1.92677 Alpha virt. eigenvalues -- 1.99515 2.03377 2.04773 2.10396 2.14528 Alpha virt. eigenvalues -- 2.16816 2.18877 2.22141 2.25408 2.28358 Alpha virt. eigenvalues -- 2.28913 2.30633 2.35869 2.37902 2.40256 Alpha virt. eigenvalues -- 2.47114 2.51897 2.61070 2.67062 2.69756 Alpha virt. eigenvalues -- 2.76970 2.77947 2.79937 2.93302 3.12369 Alpha virt. eigenvalues -- 3.21929 3.25084 3.28733 3.34959 3.41687 Alpha virt. eigenvalues -- 3.44870 3.45905 3.48637 3.52756 3.56979 Alpha virt. eigenvalues -- 3.71691 3.90502 4.18518 4.21545 4.40265 Alpha virt. eigenvalues -- 5.04559 5.36576 5.74444 6.87031 6.95682 Alpha virt. eigenvalues -- 7.00862 7.14253 7.30742 7.90618 17.32575 Alpha virt. eigenvalues -- 17.37388 17.56032 23.85936 23.92013 49.92688 Alpha virt. eigenvalues -- 189.06355 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.013089 0.125085 0.058772 -0.010735 0.004132 -0.041830 2 C 0.125085 5.262989 0.057222 -0.004279 0.350168 0.426565 3 S 0.058772 0.057222 15.854961 0.275560 -0.046325 -0.041042 4 H -0.010735 -0.004279 0.275560 0.657235 -0.006665 0.005157 5 H 0.004132 0.350168 -0.046325 -0.006665 0.613606 -0.034954 6 H -0.041830 0.426565 -0.041042 0.005157 -0.034954 0.542063 7 O 0.185572 -0.044441 0.011289 0.000103 -0.003516 0.001655 8 H -0.005427 -0.010245 0.004988 0.000043 0.005736 -0.000717 9 H 0.430471 -0.038556 -0.001566 -0.000883 0.007083 -0.008431 10 H 0.392137 -0.023721 -0.007472 0.003779 -0.010717 0.007375 7 8 9 10 1 C 0.185572 -0.005427 0.430471 0.392137 2 C -0.044441 -0.010245 -0.038556 -0.023721 3 S 0.011289 0.004988 -0.001566 -0.007472 4 H 0.000103 0.000043 -0.000883 0.003779 5 H -0.003516 0.005736 0.007083 -0.010717 6 H 0.001655 -0.000717 -0.008431 0.007375 7 O 8.114134 0.246461 -0.060293 -0.034745 8 H 0.246461 0.505120 0.011514 -0.011971 9 H -0.060293 0.011514 0.573596 -0.042772 10 H -0.034745 -0.011971 -0.042772 0.624074 Mulliken charges: 1 1 C -0.151265 2 C -0.100789 3 S -0.166387 4 H 0.080684 5 H 0.121451 6 H 0.144157 7 O -0.416219 8 H 0.254498 9 H 0.129836 10 H 0.104033 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.082604 2 C 0.164819 3 S -0.085703 7 O -0.161721 APT charges: 1 1 C 0.498132 2 C 0.125994 3 S -0.120007 4 H 0.016790 5 H -0.047130 6 H 0.000446 7 O -0.652477 8 H 0.247108 9 H -0.008477 10 H -0.060380 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.429275 2 C 0.079310 3 S -0.103217 7 O -0.405368 Electronic spatial extent (au): = 525.1281 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3142 Y= 0.1923 Z= 1.9994 Tot= 2.0331 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.5687 YY= -32.9677 ZZ= -30.6351 XY= 2.0987 XZ= 2.7314 YZ= -0.7062 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.1782 YY= 1.4228 ZZ= 3.7554 XY= 2.0987 XZ= 2.7314 YZ= -0.7062 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.8715 YYY= 1.0358 ZZZ= 2.2172 XYY= 4.4398 XXY= -0.0810 XXZ= 13.2052 XZZ= 5.3151 YZZ= 0.5217 YYZ= 1.0022 XYZ= 5.3241 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -578.0941 YYYY= -89.7276 ZZZZ= -56.2889 XXXY= 26.8542 XXXZ= 27.4039 YYYX= 1.6308 YYYZ= -1.8654 ZZZX= 1.6994 ZZZY= -1.3223 XXYY= -107.6151 XXZZ= -92.9092 YYZZ= -21.8636 XXYZ= 0.4609 YYXZ= -0.0138 ZZXY= 1.7647 N-N= 1.621509609955D+02 E-N=-1.634188106043D+03 KE= 5.521070533910D+02 Exact polarizability: 63.404 2.592 47.399 0.086 0.512 44.163 Approx polarizability: 81.735 6.206 68.463 -0.149 -1.176 67.902 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009826 -0.000007346 -0.000009524 2 6 0.000002037 -0.000015376 0.000013152 3 16 -0.000008468 -0.000017270 -0.000000817 4 1 -0.000011542 0.000028484 -0.000000734 5 1 -0.000000490 -0.000003227 0.000002348 6 1 0.000000555 0.000000599 0.000003126 7 8 0.000004112 0.000017598 -0.000002753 8 1 0.000000905 -0.000002715 0.000000084 9 1 0.000001120 0.000001499 -0.000002154 10 1 0.000001945 -0.000002245 -0.000002729 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028484 RMS 0.000008877 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 2 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.1318982318 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.14D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44377/Gau-3542029.chk" B after Tr= 0.000048 -0.000061 -0.000053 Rot= 1.000000 0.000020 0.000005 -0.000024 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=83432620. 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. SCF Done: E(RB3LYP) = -553.313246105 A.U. after 7 cycles NFock= 7 Conv=0.74D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.28336298D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404593. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.58D+01 1.77D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.89D+00 6.75D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 9.42D-02 4.90D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 2.97D-04 2.55D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 7.19D-07 9.92D-05. 19 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 7.06D-10 3.15D-06. 5 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 7.00D-13 1.18D-07. 2 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 7.18D-16 5.28D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 51.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85200 -19.13747 -10.23048 -10.21118 -7.93827 Alpha occ. eigenvalues -- -5.90215 -5.89872 -5.89202 -1.03691 -0.80605 Alpha occ. eigenvalues -- -0.70389 -0.62645 -0.52916 -0.48247 -0.44691 Alpha occ. eigenvalues -- -0.42014 -0.39587 -0.35472 -0.34013 -0.29720 Alpha occ. eigenvalues -- -0.24936 Alpha virt. eigenvalues -- -0.01792 0.00255 0.01818 0.02760 0.03230 Alpha virt. eigenvalues -- 0.05291 0.06672 0.07177 0.07299 0.07903 Alpha virt. eigenvalues -- 0.09844 0.10374 0.12084 0.13270 0.15423 Alpha virt. eigenvalues -- 0.15929 0.18260 0.19005 0.20749 0.22255 Alpha virt. eigenvalues -- 0.23004 0.25730 0.27160 0.27891 0.28582 Alpha virt. eigenvalues -- 0.31024 0.33231 0.33604 0.35004 0.38838 Alpha virt. eigenvalues -- 0.39328 0.41075 0.42797 0.45851 0.46594 Alpha virt. eigenvalues -- 0.50338 0.53078 0.56390 0.58075 0.60877 Alpha virt. eigenvalues -- 0.61620 0.64708 0.67302 0.69237 0.72940 Alpha virt. eigenvalues -- 0.77075 0.80824 0.82578 0.84842 0.89067 Alpha virt. eigenvalues -- 0.92247 0.96282 0.99151 1.05425 1.07576 Alpha virt. eigenvalues -- 1.09269 1.18298 1.20349 1.26095 1.26736 Alpha virt. eigenvalues -- 1.34669 1.37089 1.43696 1.46964 1.49653 Alpha virt. eigenvalues -- 1.52916 1.59657 1.66236 1.70533 1.71475 Alpha virt. eigenvalues -- 1.72576 1.77696 1.79882 1.89252 1.92662 Alpha virt. eigenvalues -- 1.99502 2.03437 2.04793 2.10388 2.14520 Alpha virt. eigenvalues -- 2.16832 2.18859 2.22137 2.25379 2.28348 Alpha virt. eigenvalues -- 2.28898 2.30647 2.35874 2.37876 2.40233 Alpha virt. eigenvalues -- 2.47127 2.51886 2.61037 2.67031 2.69756 Alpha virt. eigenvalues -- 2.76952 2.77939 2.79986 2.93295 3.12380 Alpha virt. eigenvalues -- 3.21941 3.25086 3.28742 3.34954 3.41680 Alpha virt. eigenvalues -- 3.44841 3.45892 3.48660 3.52775 3.56968 Alpha virt. eigenvalues -- 3.71683 3.90512 4.18520 4.21544 4.40265 Alpha virt. eigenvalues -- 5.04570 5.36576 5.74428 6.87031 6.95689 Alpha virt. eigenvalues -- 7.00858 7.14248 7.30742 7.90592 17.32577 Alpha virt. eigenvalues -- 17.37383 17.56023 23.85932 23.92009 49.92689 Alpha virt. eigenvalues -- 189.06322 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.014871 0.125205 0.057430 -0.010801 0.003825 -0.041758 2 C 0.125205 5.260920 0.058182 -0.004084 0.350611 0.426402 3 S 0.057430 0.058182 15.855550 0.275564 -0.046364 -0.041118 4 H -0.010801 -0.004084 0.275564 0.657125 -0.006719 0.005160 5 H 0.003825 0.350611 -0.046364 -0.006719 0.613522 -0.034847 6 H -0.041758 0.426402 -0.041118 0.005160 -0.034847 0.542044 7 O 0.185349 -0.043961 0.011281 0.000101 -0.003612 0.001668 8 H -0.005605 -0.010179 0.004996 0.000043 0.005791 -0.000718 9 H 0.430449 -0.038592 -0.001510 -0.000869 0.007098 -0.008437 10 H 0.391776 -0.023431 -0.007289 0.003726 -0.010711 0.007369 7 8 9 10 1 C 0.185349 -0.005605 0.430449 0.391776 2 C -0.043961 -0.010179 -0.038592 -0.023431 3 S 0.011281 0.004996 -0.001510 -0.007289 4 H 0.000101 0.000043 -0.000869 0.003726 5 H -0.003612 0.005791 0.007098 -0.010711 6 H 0.001668 -0.000718 -0.008437 0.007369 7 O 8.113821 0.246436 -0.060232 -0.034775 8 H 0.246436 0.505220 0.011513 -0.011929 9 H -0.060232 0.011513 0.573666 -0.042775 10 H -0.034775 -0.011929 -0.042775 0.623945 Mulliken charges: 1 1 C -0.150741 2 C -0.101072 3 S -0.166722 4 H 0.080754 5 H 0.121406 6 H 0.144235 7 O -0.416077 8 H 0.254433 9 H 0.129688 10 H 0.104095 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.083041 2 C 0.164569 3 S -0.085967 7 O -0.161643 APT charges: 1 1 C 0.497811 2 C 0.126531 3 S -0.120180 4 H 0.016739 5 H -0.047186 6 H 0.000369 7 O -0.652394 8 H 0.247140 9 H -0.008505 10 H -0.060325 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.428981 2 C 0.079714 3 S -0.103441 7 O -0.405254 Electronic spatial extent (au): = 525.3409 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3108 Y= 0.1936 Z= 2.0010 Tot= 2.0342 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.5710 YY= -32.9818 ZZ= -30.6216 XY= 2.0968 XZ= 2.7129 YZ= -0.6940 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.1795 YY= 1.4097 ZZ= 3.7698 XY= 2.0968 XZ= 2.7129 YZ= -0.6940 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.7777 YYY= 1.0425 ZZZ= 2.2209 XYY= 4.4899 XXY= -0.0791 XXZ= 13.2219 XZZ= 5.2829 YZZ= 0.5217 YYZ= 1.0000 XYZ= 5.3257 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -578.5402 YYYY= -89.6962 ZZZZ= -56.2720 XXXY= 26.8978 XXXZ= 27.2550 YYYX= 1.6445 YYYZ= -1.8636 ZZZX= 1.6922 ZZZY= -1.3252 XXYY= -107.6873 XXZZ= -92.9199 YYZZ= -21.8630 XXYZ= 0.4976 YYXZ= 0.0087 ZZXY= 1.7813 N-N= 1.621318982318D+02 E-N=-1.634149707540D+03 KE= 5.521067218984D+02 Exact polarizability: 63.419 2.588 47.400 0.081 0.513 44.157 Approx polarizability: 81.751 6.203 68.436 -0.165 -1.161 67.902 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000035525 0.000045206 0.000004180 2 6 -0.000012809 0.000066436 0.000010198 3 16 0.000063763 -0.000073524 -0.000012745 4 1 0.000001735 0.000006134 0.000003909 5 1 -0.000003098 0.000004907 0.000001551 6 1 -0.000002472 0.000005983 0.000001326 7 8 -0.000005292 -0.000047686 -0.000005399 8 1 0.000005427 -0.000016304 -0.000002716 9 1 -0.000006455 0.000004929 0.000000198 10 1 -0.000005274 0.000003920 -0.000000502 ------------------------------------------------------------------- Cartesian Forces: Max 0.000073524 RMS 0.000026152 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 3 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.1536169293 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.14D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44377/Gau-3542029.chk" B after Tr= -0.000048 0.000061 0.000053 Rot= 1.000000 -0.000020 -0.000005 0.000024 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=83432620. 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. SCF Done: E(RB3LYP) = -553.313246101 A.U. after 7 cycles NFock= 7 Conv=0.70D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.28459819D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404593. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.58D+01 1.77D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.88D+00 6.75D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 9.43D-02 4.91D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 2.98D-04 2.56D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 7.19D-07 9.90D-05. 19 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 7.06D-10 3.16D-06. 5 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 7.00D-13 1.19D-07. 2 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 7.16D-16 5.24D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 51.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85197 -19.13743 -10.23041 -10.21115 -7.93824 Alpha occ. eigenvalues -- -5.90212 -5.89870 -5.89200 -1.03688 -0.80612 Alpha occ. eigenvalues -- -0.70378 -0.62639 -0.52922 -0.48254 -0.44673 Alpha occ. eigenvalues -- -0.42015 -0.39599 -0.35451 -0.34012 -0.29720 Alpha occ. eigenvalues -- -0.24935 Alpha virt. eigenvalues -- -0.01796 0.00259 0.01812 0.02767 0.03230 Alpha virt. eigenvalues -- 0.05291 0.06674 0.07185 0.07304 0.07904 Alpha virt. eigenvalues -- 0.09839 0.10365 0.12099 0.13288 0.15431 Alpha virt. eigenvalues -- 0.15931 0.18262 0.19023 0.20753 0.22259 Alpha virt. eigenvalues -- 0.23005 0.25739 0.27192 0.27896 0.28592 Alpha virt. eigenvalues -- 0.31021 0.33226 0.33599 0.35005 0.38838 Alpha virt. eigenvalues -- 0.39339 0.41085 0.42821 0.45852 0.46575 Alpha virt. eigenvalues -- 0.50335 0.53083 0.56385 0.58073 0.60899 Alpha virt. eigenvalues -- 0.61658 0.64713 0.67338 0.69236 0.72931 Alpha virt. eigenvalues -- 0.77088 0.80799 0.82575 0.84869 0.89100 Alpha virt. eigenvalues -- 0.92281 0.96302 0.99113 1.05441 1.07598 Alpha virt. eigenvalues -- 1.09272 1.18273 1.20423 1.26140 1.26618 Alpha virt. eigenvalues -- 1.34661 1.37058 1.43668 1.46959 1.49675 Alpha virt. eigenvalues -- 1.52924 1.59661 1.66215 1.70531 1.71451 Alpha virt. eigenvalues -- 1.72561 1.77793 1.79910 1.89253 1.92713 Alpha virt. eigenvalues -- 1.99528 2.03458 2.04724 2.10377 2.14512 Alpha virt. eigenvalues -- 2.16804 2.18907 2.22171 2.25402 2.28343 Alpha virt. eigenvalues -- 2.28928 2.30640 2.35879 2.37903 2.40240 Alpha virt. eigenvalues -- 2.47122 2.51952 2.61067 2.67085 2.69784 Alpha virt. eigenvalues -- 2.76941 2.77972 2.80022 2.93286 3.12362 Alpha virt. eigenvalues -- 3.21947 3.25042 3.28713 3.34943 3.41718 Alpha virt. eigenvalues -- 3.44856 3.45951 3.48651 3.52773 3.56987 Alpha virt. eigenvalues -- 3.71687 3.90490 4.18516 4.21546 4.40259 Alpha virt. eigenvalues -- 5.04568 5.36557 5.74459 6.87037 6.95664 Alpha virt. eigenvalues -- 7.00872 7.14254 7.30745 7.90615 17.32584 Alpha virt. eigenvalues -- 17.37385 17.56034 23.85944 23.92023 49.92692 Alpha virt. eigenvalues -- 189.06354 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.010691 0.128454 0.057763 -0.010973 0.003513 -0.041804 2 C 0.128454 5.259033 0.057908 -0.003857 0.351174 0.426375 3 S 0.057763 0.057908 15.854728 0.275598 -0.046158 -0.040980 4 H -0.010973 -0.003857 0.275598 0.657085 -0.006772 0.005153 5 H 0.003513 0.351174 -0.046158 -0.006772 0.612926 -0.034786 6 H -0.041804 0.426375 -0.040980 0.005153 -0.034786 0.541905 7 O 0.185327 -0.044313 0.011297 0.000096 -0.003467 0.001676 8 H -0.005386 -0.010209 0.004961 0.000043 0.005671 -0.000707 9 H 0.430395 -0.038550 -0.001568 -0.000870 0.007083 -0.008434 10 H 0.392551 -0.024090 -0.007376 0.003727 -0.010688 0.007374 7 8 9 10 1 C 0.185327 -0.005386 0.430395 0.392551 2 C -0.044313 -0.010209 -0.038550 -0.024090 3 S 0.011297 0.004961 -0.001568 -0.007376 4 H 0.000096 0.000043 -0.000870 0.003727 5 H -0.003467 0.005671 0.007083 -0.010688 6 H 0.001676 -0.000707 -0.008434 0.007374 7 O 8.114176 0.246637 -0.060302 -0.034735 8 H 0.246637 0.504925 0.011511 -0.012023 9 H -0.060302 0.011511 0.573595 -0.042683 10 H -0.034735 -0.012023 -0.042683 0.623824 Mulliken charges: 1 1 C -0.150531 2 C -0.101924 3 S -0.166173 4 H 0.080770 5 H 0.121504 6 H 0.144227 7 O -0.416392 8 H 0.254577 9 H 0.129823 10 H 0.104119 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.083411 2 C 0.163808 3 S -0.085404 7 O -0.161815 APT charges: 1 1 C 0.498210 2 C 0.126025 3 S -0.120030 4 H 0.016770 5 H -0.046920 6 H 0.000382 7 O -0.652694 8 H 0.247067 9 H -0.008541 10 H -0.060269 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.429400 2 C 0.079487 3 S -0.103260 7 O -0.405627 Electronic spatial extent (au): = 525.0873 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3139 Y= 0.1936 Z= 2.0067 Tot= 2.0403 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.5477 YY= -33.0009 ZZ= -30.6047 XY= 2.0822 XZ= 2.7284 YZ= -0.7004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.1633 YY= 1.3835 ZZ= 3.7798 XY= 2.0822 XZ= 2.7284 YZ= -0.7004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.9353 YYY= 1.0406 ZZZ= 2.2273 XYY= 4.4594 XXY= -0.1261 XXZ= 13.2832 XZZ= 5.2793 YZZ= 0.5147 YYZ= 0.9908 XYZ= 5.2841 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -577.7518 YYYY= -89.7455 ZZZZ= -56.2564 XXXY= 26.8085 XXXZ= 27.4492 YYYX= 1.5976 YYYZ= -1.8706 ZZZX= 1.7023 ZZZY= -1.3332 XXYY= -107.7376 XXZZ= -92.7679 YYZZ= -21.8806 XXYZ= 0.4531 YYXZ= -0.0134 ZZXY= 1.7660 N-N= 1.621536169293D+02 E-N=-1.634194713476D+03 KE= 5.521072400086D+02 Exact polarizability: 63.405 2.586 47.392 0.087 0.509 44.147 Approx polarizability: 81.729 6.211 68.417 -0.153 -1.165 67.907 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000036357 -0.000044777 -0.000004166 2 6 0.000012568 -0.000066652 -0.000010139 3 16 -0.000063465 0.000071915 0.000015918 4 1 -0.000001478 -0.000006198 -0.000005328 5 1 0.000002857 -0.000005606 -0.000000872 6 1 0.000001753 -0.000005547 -0.000000453 7 8 0.000007088 0.000052430 0.000014003 8 1 -0.000008265 0.000011915 -0.000007818 9 1 0.000006559 -0.000003785 -0.000000659 10 1 0.000006025 -0.000003695 -0.000000486 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071915 RMS 0.000026469 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 3 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.1547450431 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.15D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44377/Gau-3542029.chk" B after Tr= -0.000117 0.000217 -0.000037 Rot= 1.000000 0.000048 -0.000012 -0.000037 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=83432620. 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. SCF Done: E(RB3LYP) = -553.313245928 A.U. after 8 cycles NFock= 8 Conv=0.60D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.28488756D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404593. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.58D+01 1.77D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.89D+00 6.76D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 9.45D-02 4.93D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 2.99D-04 2.56D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 7.23D-07 9.99D-05. 19 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 7.09D-10 3.16D-06. 5 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 7.01D-13 1.19D-07. 2 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 7.17D-16 5.31D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 51.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85203 -19.13743 -10.23041 -10.21125 -7.93830 Alpha occ. eigenvalues -- -5.90218 -5.89876 -5.89206 -1.03688 -0.80616 Alpha occ. eigenvalues -- -0.70382 -0.62654 -0.52904 -0.48256 -0.44691 Alpha occ. eigenvalues -- -0.42017 -0.39595 -0.35481 -0.34002 -0.29717 Alpha occ. eigenvalues -- -0.24940 Alpha virt. eigenvalues -- -0.01796 0.00255 0.01823 0.02756 0.03228 Alpha virt. eigenvalues -- 0.05290 0.06675 0.07177 0.07304 0.07899 Alpha virt. eigenvalues -- 0.09839 0.10369 0.12077 0.13285 0.15421 Alpha virt. eigenvalues -- 0.15926 0.18265 0.19021 0.20758 0.22260 Alpha virt. eigenvalues -- 0.23017 0.25718 0.27128 0.27882 0.28576 Alpha virt. eigenvalues -- 0.31018 0.33218 0.33594 0.34999 0.38826 Alpha virt. eigenvalues -- 0.39325 0.41080 0.42816 0.45847 0.46571 Alpha virt. eigenvalues -- 0.50315 0.53082 0.56401 0.58062 0.60859 Alpha virt. eigenvalues -- 0.61638 0.64740 0.67307 0.69220 0.72923 Alpha virt. eigenvalues -- 0.77072 0.80830 0.82558 0.84855 0.89052 Alpha virt. eigenvalues -- 0.92256 0.96296 0.99185 1.05444 1.07602 Alpha virt. eigenvalues -- 1.09261 1.18295 1.20263 1.26116 1.26666 Alpha virt. eigenvalues -- 1.34692 1.37114 1.43757 1.46955 1.49662 Alpha virt. eigenvalues -- 1.52915 1.59665 1.66182 1.70511 1.71516 Alpha virt. eigenvalues -- 1.72570 1.77741 1.79789 1.89231 1.92609 Alpha virt. eigenvalues -- 1.99422 2.03460 2.04942 2.10399 2.14499 Alpha virt. eigenvalues -- 2.16852 2.18885 2.22147 2.25390 2.28341 Alpha virt. eigenvalues -- 2.28896 2.30642 2.35887 2.37880 2.40225 Alpha virt. eigenvalues -- 2.47154 2.51835 2.61066 2.66994 2.69761 Alpha virt. eigenvalues -- 2.76954 2.77914 2.80038 2.93269 3.12396 Alpha virt. eigenvalues -- 3.21935 3.25088 3.28761 3.35011 3.41667 Alpha virt. eigenvalues -- 3.44854 3.45910 3.48604 3.52806 3.56952 Alpha virt. eigenvalues -- 3.71678 3.90503 4.18513 4.21548 4.40269 Alpha virt. eigenvalues -- 5.04518 5.36622 5.74414 6.87024 6.95738 Alpha virt. eigenvalues -- 7.00843 7.14284 7.30748 7.90610 17.32578 Alpha virt. eigenvalues -- 17.37380 17.56027 23.85928 23.92026 49.92688 Alpha virt. eigenvalues -- 189.06345 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.014589 0.126579 0.056594 -0.010847 0.003360 -0.041699 2 C 0.126579 5.258346 0.058933 -0.003888 0.351202 0.426356 3 S 0.056594 0.058933 15.854955 0.275543 -0.046141 -0.041082 4 H -0.010847 -0.003888 0.275543 0.657004 -0.006778 0.005157 5 H 0.003360 0.351202 -0.046141 -0.006778 0.613283 -0.034863 6 H -0.041699 0.426356 -0.041082 0.005157 -0.034863 0.541993 7 O 0.184917 -0.043120 0.011196 0.000101 -0.003738 0.001668 8 H -0.005679 -0.010268 0.005034 0.000042 0.005854 -0.000715 9 H 0.430732 -0.038696 -0.001616 -0.000871 0.007097 -0.008441 10 H 0.391320 -0.022976 -0.007287 0.003713 -0.010720 0.007363 7 8 9 10 1 C 0.184917 -0.005679 0.430732 0.391320 2 C -0.043120 -0.010268 -0.038696 -0.022976 3 S 0.011196 0.005034 -0.001616 -0.007287 4 H 0.000101 0.000042 -0.000871 0.003713 5 H -0.003738 0.005854 0.007097 -0.010720 6 H 0.001668 -0.000715 -0.008441 0.007363 7 O 8.114221 0.246163 -0.060285 -0.034998 8 H 0.246163 0.505598 0.011508 -0.011796 9 H -0.060285 0.011508 0.573696 -0.042850 10 H -0.034998 -0.011796 -0.042850 0.624158 Mulliken charges: 1 1 C -0.149866 2 C -0.102469 3 S -0.166128 4 H 0.080823 5 H 0.121445 6 H 0.144264 7 O -0.416126 8 H 0.254260 9 H 0.129725 10 H 0.104072 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.083931 2 C 0.163240 3 S -0.085305 7 O -0.161866 APT charges: 1 1 C 0.497699 2 C 0.126310 3 S -0.119958 4 H 0.016813 5 H -0.047121 6 H 0.000331 7 O -0.652359 8 H 0.247115 9 H -0.008418 10 H -0.060412 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.428869 2 C 0.079520 3 S -0.103145 7 O -0.405244 Electronic spatial extent (au): = 525.1058 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3034 Y= 0.2075 Z= 1.9984 Tot= 2.0319 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.5918 YY= -32.9774 ZZ= -30.6197 XY= 2.1243 XZ= 2.6960 YZ= -0.6826 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.1955 YY= 1.4189 ZZ= 3.7765 XY= 2.1243 XZ= 2.6960 YZ= -0.6826 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.7134 YYY= 1.0456 ZZZ= 2.2159 XYY= 4.5190 XXY= -0.0272 XXZ= 13.1782 XZZ= 5.2405 YZZ= 0.5191 YYZ= 1.0013 XYZ= 5.3303 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -578.4585 YYYY= -89.7316 ZZZZ= -56.2657 XXXY= 27.0466 XXXZ= 27.1036 YYYX= 1.6371 YYYZ= -1.8737 ZZZX= 1.6737 ZZZY= -1.3335 XXYY= -107.5920 XXZZ= -92.8974 YYZZ= -21.8681 XXYZ= 0.5467 YYXZ= 0.0231 ZZXY= 1.7818 N-N= 1.621547450431D+02 E-N=-1.634195178638D+03 KE= 5.521072129276D+02 Exact polarizability: 63.402 2.595 47.404 0.079 0.514 44.147 Approx polarizability: 81.734 6.214 68.444 -0.167 -1.146 67.900 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021143 -0.000014446 0.000021478 2 6 0.000000896 -0.000025605 -0.000020899 3 16 -0.000054243 0.000027549 0.000007588 4 1 0.000001203 -0.000007055 -0.000004527 5 1 0.000001098 0.000001623 -0.000004541 6 1 0.000000241 -0.000005878 -0.000004247 7 8 0.000008946 0.000088305 0.000022659 8 1 0.000014171 -0.000061576 -0.000024907 9 1 0.000001165 -0.000004897 0.000003583 10 1 0.000005381 0.000001980 0.000003813 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088305 RMS 0.000025303 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 4 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.1304493480 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.14D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44377/Gau-3542029.chk" B after Tr= 0.000117 -0.000217 0.000037 Rot= 1.000000 -0.000048 0.000012 0.000037 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=83432620. 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. SCF Done: E(RB3LYP) = -553.313245922 A.U. after 8 cycles NFock= 8 Conv=0.60D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.28237919D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404593. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.58D+01 1.77D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.87D+00 6.73D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 9.40D-02 4.89D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 2.96D-04 2.55D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 7.16D-07 9.82D-05. 19 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 7.03D-10 3.15D-06. 5 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 6.99D-13 1.17D-07. 2 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 7.16D-16 5.21D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 51.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85194 -19.13747 -10.23048 -10.21108 -7.93821 Alpha occ. eigenvalues -- -5.90209 -5.89866 -5.89196 -1.03689 -0.80601 Alpha occ. eigenvalues -- -0.70384 -0.62629 -0.52933 -0.48245 -0.44672 Alpha occ. eigenvalues -- -0.42012 -0.39591 -0.35441 -0.34023 -0.29723 Alpha occ. eigenvalues -- -0.24931 Alpha virt. eigenvalues -- -0.01792 0.00259 0.01807 0.02771 0.03232 Alpha virt. eigenvalues -- 0.05293 0.06671 0.07185 0.07300 0.07908 Alpha virt. eigenvalues -- 0.09843 0.10370 0.12106 0.13273 0.15433 Alpha virt. eigenvalues -- 0.15935 0.18255 0.19006 0.20744 0.22254 Alpha virt. eigenvalues -- 0.22993 0.25750 0.27222 0.27905 0.28600 Alpha virt. eigenvalues -- 0.31027 0.33239 0.33610 0.35010 0.38850 Alpha virt. eigenvalues -- 0.39343 0.41080 0.42803 0.45855 0.46597 Alpha virt. eigenvalues -- 0.50357 0.53077 0.56374 0.58086 0.60916 Alpha virt. eigenvalues -- 0.61641 0.64680 0.67333 0.69253 0.72947 Alpha virt. eigenvalues -- 0.77091 0.80793 0.82595 0.84855 0.89116 Alpha virt. eigenvalues -- 0.92271 0.96289 0.99077 1.05423 1.07570 Alpha virt. eigenvalues -- 1.09283 1.18276 1.20508 1.26119 1.26687 Alpha virt. eigenvalues -- 1.34639 1.37033 1.43607 1.46969 1.49669 Alpha virt. eigenvalues -- 1.52925 1.59654 1.66269 1.70547 1.71414 Alpha virt. eigenvalues -- 1.72566 1.77748 1.80002 1.89275 1.92767 Alpha virt. eigenvalues -- 1.99606 2.03435 2.04573 2.10362 2.14534 Alpha virt. eigenvalues -- 2.16783 2.18882 2.22161 2.25392 2.28349 Alpha virt. eigenvalues -- 2.28928 2.30645 2.35866 2.37898 2.40247 Alpha virt. eigenvalues -- 2.47097 2.52003 2.61033 2.67124 2.69779 Alpha virt. eigenvalues -- 2.76939 2.77997 2.79968 2.93299 3.12344 Alpha virt. eigenvalues -- 3.21953 3.25040 3.28694 3.34885 3.41730 Alpha virt. eigenvalues -- 3.44841 3.45931 3.48713 3.52740 3.57003 Alpha virt. eigenvalues -- 3.71692 3.90498 4.18524 4.21542 4.40255 Alpha virt. eigenvalues -- 5.04620 5.36509 5.74457 6.87043 6.95618 Alpha virt. eigenvalues -- 7.00887 7.14215 7.30742 7.90597 17.32583 Alpha virt. eigenvalues -- 17.37389 17.56030 23.85948 23.92006 49.92689 Alpha virt. eigenvalues -- 189.06331 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.010979 0.126971 0.058667 -0.010926 0.004011 -0.041865 2 C 0.126971 5.261816 0.057102 -0.004055 0.350551 0.426418 3 S 0.058667 0.057102 15.855309 0.275619 -0.046383 -0.041013 4 H -0.010926 -0.004055 0.275619 0.657208 -0.006713 0.005157 5 H 0.004011 0.350551 -0.046383 -0.006713 0.613164 -0.034768 6 H -0.041865 0.426418 -0.041013 0.005157 -0.034768 0.541958 7 O 0.185773 -0.045188 0.011384 0.000096 -0.003338 0.001679 8 H -0.005292 -0.010135 0.004920 0.000044 0.005607 -0.000710 9 H 0.430148 -0.038478 -0.001464 -0.000868 0.007084 -0.008429 10 H 0.393013 -0.024544 -0.007381 0.003740 -0.010680 0.007380 7 8 9 10 1 C 0.185773 -0.005292 0.430148 0.393013 2 C -0.045188 -0.010135 -0.038478 -0.024544 3 S 0.011384 0.004920 -0.001464 -0.007381 4 H 0.000096 0.000044 -0.000868 0.003740 5 H -0.003338 0.005607 0.007084 -0.010680 6 H 0.001679 -0.000710 -0.008429 0.007380 7 O 8.113806 0.246899 -0.060251 -0.034509 8 H 0.246899 0.504548 0.011516 -0.012159 9 H -0.060251 0.011516 0.573568 -0.042613 10 H -0.034509 -0.012159 -0.042613 0.623614 Mulliken charges: 1 1 C -0.151478 2 C -0.100458 3 S -0.166761 4 H 0.080700 5 H 0.121466 6 H 0.144195 7 O -0.416351 8 H 0.254761 9 H 0.129786 10 H 0.104140 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.082448 2 C 0.165203 3 S -0.086061 7 O -0.161590 APT charges: 1 1 C 0.498303 2 C 0.126250 3 S -0.120249 4 H 0.016696 5 H -0.046984 6 H 0.000419 7 O -0.652692 8 H 0.247072 9 H -0.008635 10 H -0.060180 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.429488 2 C 0.079685 3 S -0.103553 7 O -0.405619 Electronic spatial extent (au): = 525.3225 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3213 Y= 0.1796 Z= 2.0092 Tot= 2.0426 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.5269 YY= -33.0053 ZZ= -30.6067 XY= 2.0545 XZ= 2.7451 YZ= -0.7120 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.1473 YY= 1.3744 ZZ= 3.7729 XY= 2.0545 XZ= 2.7451 YZ= -0.7120 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.9996 YYY= 1.0377 ZZZ= 2.2324 XYY= 4.4305 XXY= -0.1790 XXZ= 13.3265 XZZ= 5.3214 YZZ= 0.5172 YYZ= 0.9895 XYZ= 5.2790 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -577.8333 YYYY= -89.7101 ZZZZ= -56.2632 XXXY= 26.6566 XXXZ= 27.5996 YYYX= 1.6051 YYYZ= -1.8605 ZZZX= 1.7205 ZZZY= -1.3252 XXYY= -107.8325 XXZZ= -92.7909 YYZZ= -21.8755 XXYZ= 0.4027 YYXZ= -0.0280 ZZXY= 1.7651 N-N= 1.621304493480D+02 E-N=-1.634148555039D+03 KE= 5.521066265614D+02 Exact polarizability: 63.422 2.580 47.388 0.089 0.508 44.157 Approx polarizability: 81.747 6.200 68.409 -0.151 -1.180 67.911 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023359 0.000012455 -0.000023817 2 6 -0.000000305 0.000025151 0.000020998 3 16 0.000054114 -0.000028640 -0.000005864 4 1 -0.000000660 0.000006421 0.000004230 5 1 -0.000000966 -0.000002507 0.000005006 6 1 -0.000001110 0.000006186 0.000005297 7 8 0.000009160 -0.000049691 0.000059638 8 1 -0.000029343 0.000027003 -0.000055745 9 1 -0.000002691 0.000004989 -0.000004665 10 1 -0.000004840 -0.000001369 -0.000005079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059638 RMS 0.000023942 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 4 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.0842189191 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.14D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44377/Gau-3542029.chk" B after Tr= 0.000003 0.000053 -0.000010 Rot= 1.000000 -0.000012 -0.000002 -0.000012 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=83432620. 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. SCF Done: E(RB3LYP) = -553.313245491 A.U. after 7 cycles NFock= 7 Conv=0.90D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.28419009D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404593. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.59D+01 1.77D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.90D+00 6.75D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 9.46D-02 4.91D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 2.99D-04 2.55D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 7.22D-07 9.95D-05. 19 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 7.09D-10 3.13D-06. 5 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 7.03D-13 1.18D-07. 2 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 7.22D-16 5.29D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 51.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85206 -19.13749 -10.23049 -10.21127 -7.93831 Alpha occ. eigenvalues -- -5.90219 -5.89877 -5.89207 -1.03682 -0.80594 Alpha occ. eigenvalues -- -0.70385 -0.62645 -0.52910 -0.48243 -0.44677 Alpha occ. eigenvalues -- -0.42015 -0.39585 -0.35465 -0.34012 -0.29723 Alpha occ. eigenvalues -- -0.24940 Alpha virt. eigenvalues -- -0.01796 0.00252 0.01811 0.02762 0.03231 Alpha virt. eigenvalues -- 0.05290 0.06672 0.07178 0.07301 0.07897 Alpha virt. eigenvalues -- 0.09835 0.10368 0.12083 0.13277 0.15424 Alpha virt. eigenvalues -- 0.15932 0.18259 0.19017 0.20747 0.22258 Alpha virt. eigenvalues -- 0.23001 0.25731 0.27162 0.27884 0.28583 Alpha virt. eigenvalues -- 0.31021 0.33223 0.33599 0.34999 0.38835 Alpha virt. eigenvalues -- 0.39330 0.41084 0.42798 0.45834 0.46583 Alpha virt. eigenvalues -- 0.50327 0.53075 0.56379 0.58075 0.60880 Alpha virt. eigenvalues -- 0.61623 0.64707 0.67318 0.69233 0.72930 Alpha virt. eigenvalues -- 0.77067 0.80805 0.82538 0.84840 0.89098 Alpha virt. eigenvalues -- 0.92266 0.96277 0.99128 1.05396 1.07602 Alpha virt. eigenvalues -- 1.09274 1.18274 1.20374 1.26119 1.26640 Alpha virt. eigenvalues -- 1.34664 1.37073 1.43705 1.46959 1.49656 Alpha virt. eigenvalues -- 1.52898 1.59645 1.66248 1.70510 1.71471 Alpha virt. eigenvalues -- 1.72546 1.77752 1.79858 1.89226 1.92648 Alpha virt. eigenvalues -- 1.99472 2.03439 2.04787 2.10367 2.14483 Alpha virt. eigenvalues -- 2.16792 2.18875 2.22148 2.25401 2.28334 Alpha virt. eigenvalues -- 2.28902 2.30640 2.35885 2.37887 2.40224 Alpha virt. eigenvalues -- 2.47080 2.51888 2.61046 2.67047 2.69757 Alpha virt. eigenvalues -- 2.76919 2.77938 2.79991 2.93283 3.12355 Alpha virt. eigenvalues -- 3.21902 3.25018 3.28760 3.34951 3.41661 Alpha virt. eigenvalues -- 3.44805 3.45921 3.48628 3.52764 3.56963 Alpha virt. eigenvalues -- 3.71702 3.90463 4.18508 4.21556 4.40138 Alpha virt. eigenvalues -- 5.04527 5.36544 5.74401 6.87019 6.95679 Alpha virt. eigenvalues -- 7.00842 7.14255 7.30740 7.90551 17.32571 Alpha virt. eigenvalues -- 17.37374 17.56001 23.85899 23.91998 49.92681 Alpha virt. eigenvalues -- 189.06281 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.012379 0.126927 0.057752 -0.010854 0.003638 -0.041790 2 C 0.126927 5.259192 0.058535 -0.003958 0.350938 0.426307 3 S 0.057752 0.058535 15.854513 0.275567 -0.046284 -0.041024 4 H -0.010854 -0.003958 0.275567 0.657019 -0.006729 0.005149 5 H 0.003638 0.350938 -0.046284 -0.006729 0.613101 -0.034796 6 H -0.041790 0.426307 -0.041024 0.005149 -0.034796 0.542020 7 O 0.185425 -0.043719 0.011181 0.000098 -0.003546 0.001692 8 H -0.005412 -0.010232 0.004961 0.000042 0.005722 -0.000710 9 H 0.430496 -0.038666 -0.001544 -0.000868 0.007093 -0.008418 10 H 0.392064 -0.023665 -0.007328 0.003722 -0.010693 0.007373 7 8 9 10 1 C 0.185425 -0.005412 0.430496 0.392064 2 C -0.043719 -0.010232 -0.038666 -0.023665 3 S 0.011181 0.004961 -0.001544 -0.007328 4 H 0.000098 0.000042 -0.000868 0.003722 5 H -0.003546 0.005722 0.007093 -0.010693 6 H 0.001692 -0.000710 -0.008418 0.007373 7 O 8.113863 0.246458 -0.060303 -0.034877 8 H 0.246458 0.505125 0.011509 -0.011943 9 H -0.060303 0.011509 0.573673 -0.042717 10 H -0.034877 -0.011943 -0.042717 0.623969 Mulliken charges: 1 1 C -0.150625 2 C -0.101659 3 S -0.166329 4 H 0.080811 5 H 0.121557 6 H 0.144197 7 O -0.416273 8 H 0.254480 9 H 0.129746 10 H 0.104095 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.083216 2 C 0.164095 3 S -0.085518 7 O -0.161793 APT charges: 1 1 C 0.498126 2 C 0.126298 3 S -0.120212 4 H 0.016807 5 H -0.047071 6 H 0.000260 7 O -0.652433 8 H 0.247086 9 H -0.008528 10 H -0.060333 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.429266 2 C 0.079486 3 S -0.103405 7 O -0.405347 Electronic spatial extent (au): = 525.6907 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3103 Y= 0.1968 Z= 2.0033 Tot= 2.0367 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.5599 YY= -32.9915 ZZ= -30.6175 XY= 2.0972 XZ= 2.7201 YZ= -0.6970 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.1703 YY= 1.3981 ZZ= 3.7721 XY= 2.0972 XZ= 2.7201 YZ= -0.6970 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.8426 YYY= 1.0391 ZZZ= 2.2235 XYY= 4.4756 XXY= -0.0854 XXZ= 13.2585 XZZ= 5.2778 YZZ= 0.5168 YYZ= 0.9969 XYZ= 5.3118 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -578.7661 YYYY= -89.7114 ZZZZ= -56.2683 XXXY= 26.9306 XXXZ= 27.3804 YYYX= 1.6358 YYYZ= -1.8691 ZZZX= 1.6956 ZZZY= -1.3297 XXYY= -107.8066 XXZZ= -92.9519 YYZZ= -21.8690 XXYZ= 0.4802 YYXZ= -0.0015 ZZXY= 1.7768 N-N= 1.620842189191D+02 E-N=-1.634052641098D+03 KE= 5.521044790201D+02 Exact polarizability: 63.459 2.589 47.400 0.084 0.512 44.156 Approx polarizability: 81.813 6.209 68.429 -0.159 -1.161 67.905 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000098087 -0.000088302 -0.000000541 2 6 0.000029277 -0.000040108 -0.000002182 3 16 0.000333010 0.000042664 0.000000452 4 1 0.000008713 0.000004044 0.000002190 5 1 0.000009193 -0.000002713 -0.000001296 6 1 0.000008944 -0.000006014 -0.000001040 7 8 -0.000262632 0.000111535 -0.000001357 8 1 -0.000015403 -0.000006558 0.000004284 9 1 -0.000007688 -0.000007104 -0.000000490 10 1 -0.000005327 -0.000007444 -0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000333010 RMS 0.000084621 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 5 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.2014760574 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.14D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44377/Gau-3542029.chk" B after Tr= -0.000003 -0.000053 0.000010 Rot= 1.000000 0.000012 0.000002 0.000012 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=83432620. 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. SCF Done: E(RB3LYP) = -553.313245484 A.U. after 7 cycles NFock= 7 Conv=0.92D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.28382275D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404593. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.57D+01 1.77D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.86D+00 6.74D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 9.39D-02 4.91D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 2.97D-04 2.56D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 7.16D-07 9.86D-05. 19 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 7.04D-10 3.17D-06. 5 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 6.98D-13 1.18D-07. 2 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 7.12D-16 5.22D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 51.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85191 -19.13740 -10.23040 -10.21105 -7.93820 Alpha occ. eigenvalues -- -5.90208 -5.89865 -5.89195 -1.03696 -0.80624 Alpha occ. eigenvalues -- -0.70382 -0.62638 -0.52927 -0.48258 -0.44687 Alpha occ. eigenvalues -- -0.42014 -0.39600 -0.35457 -0.34012 -0.29718 Alpha occ. eigenvalues -- -0.24930 Alpha virt. eigenvalues -- -0.01791 0.00262 0.01819 0.02765 0.03229 Alpha virt. eigenvalues -- 0.05292 0.06674 0.07184 0.07303 0.07910 Alpha virt. eigenvalues -- 0.09848 0.10371 0.12101 0.13281 0.15429 Alpha virt. eigenvalues -- 0.15928 0.18262 0.19011 0.20755 0.22256 Alpha virt. eigenvalues -- 0.23009 0.25738 0.27190 0.27903 0.28591 Alpha virt. eigenvalues -- 0.31023 0.33234 0.33604 0.35010 0.38841 Alpha virt. eigenvalues -- 0.39336 0.41075 0.42821 0.45869 0.46586 Alpha virt. eigenvalues -- 0.50345 0.53086 0.56396 0.58072 0.60897 Alpha virt. eigenvalues -- 0.61655 0.64714 0.67322 0.69240 0.72942 Alpha virt. eigenvalues -- 0.77096 0.80818 0.82615 0.84871 0.89068 Alpha virt. eigenvalues -- 0.92262 0.96306 0.99137 1.05470 1.07572 Alpha virt. eigenvalues -- 1.09266 1.18296 1.20398 1.26116 1.26714 Alpha virt. eigenvalues -- 1.34667 1.37074 1.43659 1.46964 1.49672 Alpha virt. eigenvalues -- 1.52941 1.59674 1.66203 1.70554 1.71455 Alpha virt. eigenvalues -- 1.72591 1.77739 1.79932 1.89279 1.92727 Alpha virt. eigenvalues -- 1.99558 2.03455 2.04730 2.10398 2.14549 Alpha virt. eigenvalues -- 2.16845 2.18891 2.22161 2.25381 2.28356 Alpha virt. eigenvalues -- 2.28925 2.30647 2.35868 2.37892 2.40249 Alpha virt. eigenvalues -- 2.47169 2.51951 2.61058 2.67069 2.69784 Alpha virt. eigenvalues -- 2.76974 2.77972 2.80017 2.93300 3.12387 Alpha virt. eigenvalues -- 3.21987 3.25109 3.28695 3.34947 3.41736 Alpha virt. eigenvalues -- 3.44892 3.45922 3.48684 3.52783 3.56993 Alpha virt. eigenvalues -- 3.71669 3.90539 4.18529 4.21534 4.40385 Alpha virt. eigenvalues -- 5.04612 5.36590 5.74488 6.87049 6.95674 Alpha virt. eigenvalues -- 7.00887 7.14247 7.30748 7.90656 17.32590 Alpha virt. eigenvalues -- 17.37395 17.56056 23.85978 23.92035 49.92701 Alpha virt. eigenvalues -- 189.06395 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.013184 0.126740 0.057437 -0.010920 0.003699 -0.041771 2 C 0.126740 5.260754 0.057556 -0.003984 0.350848 0.426469 3 S 0.057437 0.057556 15.855767 0.275594 -0.046239 -0.041074 4 H -0.010920 -0.003984 0.275594 0.657193 -0.006762 0.005164 5 H 0.003699 0.350848 -0.046239 -0.006762 0.613347 -0.034836 6 H -0.041771 0.426469 -0.041074 0.005164 -0.034836 0.541929 7 O 0.185251 -0.044558 0.011398 0.000099 -0.003532 0.001651 8 H -0.005581 -0.010155 0.004996 0.000044 0.005739 -0.000715 9 H 0.430342 -0.038471 -0.001534 -0.000871 0.007089 -0.008452 10 H 0.392265 -0.023859 -0.007336 0.003731 -0.010706 0.007370 7 8 9 10 1 C 0.185251 -0.005581 0.430342 0.392265 2 C -0.044558 -0.010155 -0.038471 -0.023859 3 S 0.011398 0.004996 -0.001534 -0.007336 4 H 0.000099 0.000044 -0.000871 0.003731 5 H -0.003532 0.005739 0.007089 -0.010706 6 H 0.001651 -0.000715 -0.008452 0.007370 7 O 8.114132 0.246616 -0.060231 -0.034633 8 H 0.246616 0.505020 0.011516 -0.012009 9 H -0.060231 0.011516 0.573588 -0.042741 10 H -0.034633 -0.012009 -0.042741 0.623799 Mulliken charges: 1 1 C -0.150646 2 C -0.101340 3 S -0.166565 4 H 0.080712 5 H 0.121353 6 H 0.144265 7 O -0.416194 8 H 0.254530 9 H 0.129765 10 H 0.104119 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.083238 2 C 0.164279 3 S -0.085853 7 O -0.161664 APT charges: 1 1 C 0.497891 2 C 0.126260 3 S -0.119998 4 H 0.016702 5 H -0.047035 6 H 0.000491 7 O -0.652655 8 H 0.247121 9 H -0.008517 10 H -0.060261 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.429113 2 C 0.079716 3 S -0.103296 7 O -0.405533 Electronic spatial extent (au): = 524.7373 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3144 Y= 0.1903 Z= 2.0044 Tot= 2.0378 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.5588 YY= -32.9912 ZZ= -30.6088 XY= 2.0819 XZ= 2.7212 YZ= -0.6974 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.1725 YY= 1.3950 ZZ= 3.7775 XY= 2.0819 XZ= 2.7212 YZ= -0.6974 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.8704 YYY= 1.0439 ZZZ= 2.2248 XYY= 4.4736 XXY= -0.1196 XXZ= 13.2466 XZZ= 5.2844 YZZ= 0.5196 YYZ= 0.9939 XYZ= 5.2981 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -577.5262 YYYY= -89.7301 ZZZZ= -56.2600 XXXY= 26.7765 XXXZ= 27.3238 YYYX= 1.6060 YYYZ= -1.8651 ZZZX= 1.6989 ZZZY= -1.3287 XXYY= -107.6185 XXZZ= -92.7357 YYZZ= -21.8745 XXYZ= 0.4707 YYXZ= -0.0033 ZZXY= 1.7705 N-N= 1.622014760574D+02 E-N=-1.634292157119D+03 KE= 5.521095162498D+02 Exact polarizability: 63.366 2.585 47.391 0.085 0.510 44.148 Approx polarizability: 81.668 6.205 68.423 -0.160 -1.166 67.904 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000098295 0.000088322 -0.000000127 2 6 -0.000028982 0.000040687 0.000002570 3 16 -0.000334782 -0.000043557 0.000000508 4 1 -0.000008139 -0.000005152 -0.000001756 5 1 -0.000009336 0.000001975 0.000001818 6 1 -0.000009719 0.000006237 0.000002118 7 8 0.000263568 -0.000110144 0.000002608 8 1 0.000015503 0.000006223 -0.000006714 9 1 0.000007514 0.000007933 -0.000000211 10 1 0.000006076 0.000007475 -0.000000815 ------------------------------------------------------------------- Cartesian Forces: Max 0.000334782 RMS 0.000084934 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 5 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.1115436711 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.14D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44377/Gau-3542029.chk" B after Tr= 0.000140 0.000019 0.000134 Rot= 1.000000 -0.000052 0.000001 0.000011 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=83432620. 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. SCF Done: E(RB3LYP) = -553.313243038 A.U. after 8 cycles NFock= 8 Conv=0.62D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.28323121D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404593. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.59D+01 1.77D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.93D+00 6.75D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 9.50D-02 4.89D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 3.00D-04 2.56D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 7.30D-07 9.98D-05. 19 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 7.16D-10 3.15D-06. 5 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 7.09D-13 1.18D-07. 2 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 7.26D-16 5.31D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 51.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85201 -19.13745 -10.23045 -10.21124 -7.93825 Alpha occ. eigenvalues -- -5.90213 -5.89872 -5.89201 -1.03697 -0.80578 Alpha occ. eigenvalues -- -0.70380 -0.62645 -0.52926 -0.48238 -0.44666 Alpha occ. eigenvalues -- -0.42017 -0.39591 -0.35465 -0.34016 -0.29718 Alpha occ. eigenvalues -- -0.24935 Alpha virt. eigenvalues -- -0.01808 0.00254 0.01805 0.02756 0.03232 Alpha virt. eigenvalues -- 0.05294 0.06674 0.07178 0.07299 0.07891 Alpha virt. eigenvalues -- 0.09835 0.10368 0.12088 0.13284 0.15424 Alpha virt. eigenvalues -- 0.15935 0.18262 0.19017 0.20749 0.22255 Alpha virt. eigenvalues -- 0.23008 0.25731 0.27178 0.27897 0.28602 Alpha virt. eigenvalues -- 0.31010 0.33226 0.33604 0.34994 0.38825 Alpha virt. eigenvalues -- 0.39328 0.41068 0.42794 0.45836 0.46594 Alpha virt. eigenvalues -- 0.50338 0.53073 0.56418 0.58061 0.60894 Alpha virt. eigenvalues -- 0.61619 0.64707 0.67312 0.69223 0.72930 Alpha virt. eigenvalues -- 0.77030 0.80768 0.82543 0.84842 0.89111 Alpha virt. eigenvalues -- 0.92188 0.96304 0.99133 1.05470 1.07580 Alpha virt. eigenvalues -- 1.09263 1.18280 1.20385 1.26125 1.26654 Alpha virt. eigenvalues -- 1.34633 1.37093 1.43648 1.46952 1.49658 Alpha virt. eigenvalues -- 1.52930 1.59642 1.66227 1.70547 1.71460 Alpha virt. eigenvalues -- 1.72578 1.77712 1.79879 1.89272 1.92680 Alpha virt. eigenvalues -- 1.99463 2.03440 2.04683 2.10406 2.14525 Alpha virt. eigenvalues -- 2.16816 2.18859 2.22134 2.25347 2.28341 Alpha virt. eigenvalues -- 2.28923 2.30647 2.35853 2.37888 2.40229 Alpha virt. eigenvalues -- 2.47107 2.51957 2.61043 2.67053 2.69779 Alpha virt. eigenvalues -- 2.76939 2.77941 2.80024 2.93300 3.12357 Alpha virt. eigenvalues -- 3.21840 3.25071 3.28695 3.34872 3.41687 Alpha virt. eigenvalues -- 3.44894 3.45901 3.48646 3.52776 3.56951 Alpha virt. eigenvalues -- 3.71707 3.90523 4.18526 4.21527 4.40324 Alpha virt. eigenvalues -- 5.04589 5.36575 5.74455 6.87044 6.95677 Alpha virt. eigenvalues -- 7.00863 7.14240 7.30742 7.90537 17.32572 Alpha virt. eigenvalues -- 17.37379 17.55995 23.85943 23.92010 49.92692 Alpha virt. eigenvalues -- 189.06264 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.012921 0.126646 0.057622 -0.010898 0.003333 -0.041585 2 C 0.126646 5.260561 0.058280 -0.003837 0.351432 0.426053 3 S 0.057622 0.058280 15.854196 0.275567 -0.046203 -0.040598 4 H -0.010898 -0.003837 0.275567 0.657069 -0.006792 0.005129 5 H 0.003333 0.351432 -0.046203 -0.006792 0.612897 -0.034797 6 H -0.041585 0.426053 -0.040598 0.005129 -0.034797 0.541657 7 O 0.185438 -0.044655 0.011347 0.000099 -0.003571 0.001695 8 H -0.005612 -0.010002 0.004954 0.000043 0.005726 -0.000722 9 H 0.430241 -0.038331 -0.001575 -0.000871 0.007089 -0.008361 10 H 0.392168 -0.023782 -0.007327 0.003714 -0.010784 0.007360 7 8 9 10 1 C 0.185438 -0.005612 0.430241 0.392168 2 C -0.044655 -0.010002 -0.038331 -0.023782 3 S 0.011347 0.004954 -0.001575 -0.007327 4 H 0.000099 0.000043 -0.000871 0.003714 5 H -0.003571 0.005726 0.007089 -0.010784 6 H 0.001695 -0.000722 -0.008361 0.007360 7 O 8.114036 0.246558 -0.060191 -0.034654 8 H 0.246558 0.505074 0.011511 -0.012025 9 H -0.060191 0.011511 0.573447 -0.042737 10 H -0.034654 -0.012025 -0.042737 0.623954 Mulliken charges: 1 1 C -0.150273 2 C -0.102366 3 S -0.166263 4 H 0.080777 5 H 0.121670 6 H 0.144169 7 O -0.416100 8 H 0.254495 9 H 0.129778 10 H 0.104113 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.083618 2 C 0.163473 3 S -0.085486 7 O -0.161606 APT charges: 1 1 C 0.497648 2 C 0.127695 3 S -0.121270 4 H 0.016970 5 H -0.047091 6 H 0.000326 7 O -0.652721 8 H 0.247146 9 H -0.008465 10 H -0.060238 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.428945 2 C 0.080930 3 S -0.104300 7 O -0.405575 Electronic spatial extent (au): = 525.2884 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3165 Y= 0.1931 Z= 2.0040 Tot= 2.0380 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.5690 YY= -32.9918 ZZ= -30.6098 XY= 2.0851 XZ= 2.7256 YZ= -0.6989 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.1788 YY= 1.3984 ZZ= 3.7804 XY= 2.0851 XZ= 2.7256 YZ= -0.6989 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.8625 YYY= 1.0414 ZZZ= 2.2259 XYY= 4.4834 XXY= -0.0989 XXZ= 13.2269 XZZ= 5.2812 YZZ= 0.5156 YYZ= 0.9810 XYZ= 5.3036 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -578.3083 YYYY= -89.7656 ZZZZ= -56.2626 XXXY= 26.7726 XXXZ= 27.3797 YYYX= 1.5863 YYYZ= -1.8786 ZZZX= 1.6993 ZZZY= -1.3279 XXYY= -107.7437 XXZZ= -92.8503 YYZZ= -21.8801 XXYZ= 0.4741 YYXZ= -0.0089 ZZXY= 1.7613 N-N= 1.621115436711D+02 E-N=-1.634108854800D+03 KE= 5.521052765231D+02 Exact polarizability: 63.464 2.593 47.402 0.092 0.517 44.155 Approx polarizability: 81.850 6.226 68.435 -0.137 -1.157 67.918 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008922 0.000158511 0.000031105 2 6 -0.000627791 -0.000337888 0.000172257 3 16 0.000688071 0.000308192 0.000036047 4 1 -0.000121334 -0.000037565 -0.000025853 5 1 -0.000029676 0.000084461 -0.000066006 6 1 -0.000110713 -0.000113493 -0.000058955 7 8 0.000180055 -0.000096043 -0.000015229 8 1 0.000021068 0.000007203 -0.000009368 9 1 -0.000008096 0.000062101 -0.000025747 10 1 0.000017338 -0.000035479 -0.000038251 ------------------------------------------------------------------- Cartesian Forces: Max 0.000688071 RMS 0.000203446 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 6 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.1740575880 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.14D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44377/Gau-3542029.chk" B after Tr= -0.000140 -0.000019 -0.000134 Rot= 1.000000 0.000052 -0.000001 -0.000011 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=83432620. 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. SCF Done: E(RB3LYP) = -553.313243026 A.U. after 8 cycles NFock= 8 Conv=0.63D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.28481790D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404593. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.57D+01 1.77D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.83D+00 6.74D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 9.35D-02 4.92D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 2.95D-04 2.55D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 7.09D-07 9.85D-05. 19 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 6.97D-10 3.17D-06. 5 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 6.92D-13 1.18D-07. 2 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 7.08D-16 5.20D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 51.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85196 -19.13744 -10.23044 -10.21109 -7.93826 Alpha occ. eigenvalues -- -5.90214 -5.89870 -5.89201 -1.03682 -0.80640 Alpha occ. eigenvalues -- -0.70387 -0.62638 -0.52912 -0.48263 -0.44698 Alpha occ. eigenvalues -- -0.42012 -0.39594 -0.35457 -0.34009 -0.29723 Alpha occ. eigenvalues -- -0.24935 Alpha virt. eigenvalues -- -0.01779 0.00260 0.01826 0.02772 0.03228 Alpha virt. eigenvalues -- 0.05289 0.06672 0.07184 0.07304 0.07916 Alpha virt. eigenvalues -- 0.09848 0.10371 0.12096 0.13274 0.15430 Alpha virt. eigenvalues -- 0.15926 0.18259 0.19011 0.20753 0.22259 Alpha virt. eigenvalues -- 0.23001 0.25738 0.27174 0.27890 0.28572 Alpha virt. eigenvalues -- 0.31034 0.33232 0.33599 0.35015 0.38852 Alpha virt. eigenvalues -- 0.39338 0.41091 0.42824 0.45866 0.46575 Alpha virt. eigenvalues -- 0.50334 0.53088 0.56357 0.58086 0.60882 Alpha virt. eigenvalues -- 0.61659 0.64713 0.67328 0.69250 0.72941 Alpha virt. eigenvalues -- 0.77132 0.80855 0.82610 0.84870 0.89056 Alpha virt. eigenvalues -- 0.92341 0.96280 0.99132 1.05396 1.07594 Alpha virt. eigenvalues -- 1.09277 1.18290 1.20387 1.26109 1.26700 Alpha virt. eigenvalues -- 1.34698 1.37054 1.43715 1.46971 1.49670 Alpha virt. eigenvalues -- 1.52907 1.59678 1.66225 1.70514 1.71467 Alpha virt. eigenvalues -- 1.72560 1.77778 1.79912 1.89232 1.92696 Alpha virt. eigenvalues -- 1.99567 2.03454 2.04834 2.10359 2.14507 Alpha virt. eigenvalues -- 2.16820 2.18908 2.22174 2.25435 2.28347 Alpha virt. eigenvalues -- 2.28904 2.30639 2.35898 2.37888 2.40246 Alpha virt. eigenvalues -- 2.47139 2.51882 2.61061 2.67063 2.69759 Alpha virt. eigenvalues -- 2.76954 2.77971 2.79984 2.93282 3.12386 Alpha virt. eigenvalues -- 3.22048 3.25056 3.28762 3.35025 3.41709 Alpha virt. eigenvalues -- 3.44803 3.45944 3.48667 3.52772 3.57005 Alpha virt. eigenvalues -- 3.71663 3.90479 4.18508 4.21562 4.40198 Alpha virt. eigenvalues -- 5.04550 5.36558 5.74435 6.87024 6.95676 Alpha virt. eigenvalues -- 7.00866 7.14262 7.30745 7.90672 17.32589 Alpha virt. eigenvalues -- 17.37389 17.56061 23.85932 23.92021 49.92689 Alpha virt. eigenvalues -- 189.06413 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.012636 0.127037 0.057565 -0.010877 0.003997 -0.041977 2 C 0.127037 5.259363 0.057815 -0.004104 0.350360 0.426722 3 S 0.057565 0.057815 15.856089 0.275593 -0.046320 -0.041503 4 H -0.010877 -0.004104 0.275593 0.657144 -0.006700 0.005185 5 H 0.003997 0.350360 -0.046320 -0.006700 0.613552 -0.034835 6 H -0.041977 0.426722 -0.041503 0.005185 -0.034835 0.542293 7 O 0.185237 -0.043618 0.011232 0.000099 -0.003507 0.001649 8 H -0.005383 -0.010383 0.005002 0.000043 0.005735 -0.000704 9 H 0.430597 -0.038806 -0.001503 -0.000869 0.007093 -0.008510 10 H 0.392161 -0.023741 -0.007338 0.003739 -0.010616 0.007383 7 8 9 10 1 C 0.185237 -0.005383 0.430597 0.392161 2 C -0.043618 -0.010383 -0.038806 -0.023741 3 S 0.011232 0.005002 -0.001503 -0.007338 4 H 0.000099 0.000043 -0.000869 0.003739 5 H -0.003507 0.005735 0.007093 -0.010616 6 H 0.001649 -0.000704 -0.008510 0.007383 7 O 8.113958 0.246516 -0.060344 -0.034856 8 H 0.246516 0.505071 0.011515 -0.011927 9 H -0.060344 0.011515 0.573815 -0.042721 10 H -0.034856 -0.011927 -0.042721 0.623816 Mulliken charges: 1 1 C -0.150994 2 C -0.100645 3 S -0.166631 4 H 0.080746 5 H 0.121242 6 H 0.144297 7 O -0.416365 8 H 0.254515 9 H 0.129733 10 H 0.104101 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.082840 2 C 0.164895 3 S -0.085884 7 O -0.161851 APT charges: 1 1 C 0.498370 2 C 0.124868 3 S -0.118938 4 H 0.016537 5 H -0.047019 6 H 0.000424 7 O -0.652369 8 H 0.247063 9 H -0.008580 10 H -0.060357 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.429433 2 C 0.078274 3 S -0.102401 7 O -0.405306 Electronic spatial extent (au): = 525.1399 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3083 Y= 0.1940 Z= 2.0036 Tot= 2.0365 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.5497 YY= -32.9910 ZZ= -30.6166 XY= 2.0939 XZ= 2.7158 YZ= -0.6955 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.1639 YY= 1.3948 ZZ= 3.7692 XY= 2.0939 XZ= 2.7158 YZ= -0.6955 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.8507 YYY= 1.0417 ZZZ= 2.2223 XYY= 4.4659 XXY= -0.1061 XXZ= 13.2782 XZZ= 5.2811 YZZ= 0.5208 YYZ= 1.0097 XYZ= 5.3063 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -577.9834 YYYY= -89.6761 ZZZZ= -56.2661 XXXY= 26.9342 XXXZ= 27.3248 YYYX= 1.6554 YYYZ= -1.8556 ZZZX= 1.6953 ZZZY= -1.3304 XXYY= -107.6814 XXZZ= -92.8374 YYZZ= -21.8637 XXYZ= 0.4769 YYXZ= 0.0041 ZZXY= 1.7859 N-N= 1.621740575880D+02 E-N=-1.634235710635D+03 KE= 5.521086846379D+02 Exact polarizability: 63.361 2.581 47.390 0.077 0.505 44.149 Approx polarizability: 81.632 6.188 68.418 -0.182 -1.170 67.892 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008798 -0.000159597 -0.000032306 2 6 0.000635091 0.000346785 -0.000168873 3 16 -0.000695649 -0.000314463 -0.000030674 4 1 0.000121736 0.000039179 0.000021921 5 1 0.000028673 -0.000088210 0.000059865 6 1 0.000110360 0.000110838 0.000064452 7 8 -0.000179576 0.000096814 0.000014912 8 1 -0.000020899 -0.000006951 0.000008522 9 1 0.000008188 -0.000060797 0.000026154 10 1 -0.000016723 0.000036403 0.000036026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000695649 RMS 0.000205739 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 6 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.1140191604 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.14D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44377/Gau-3542029.chk" B after Tr= 0.000014 0.000017 -0.000164 Rot= 1.000000 0.000039 -0.000007 0.000007 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=83432620. 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. SCF Done: E(RB3LYP) = -553.313242622 A.U. after 8 cycles NFock= 8 Conv=0.39D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.28356416D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404593. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.59D+01 1.77D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.91D+00 6.75D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 9.50D-02 4.91D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 3.00D-04 2.55D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 7.23D-07 1.01D-04. 19 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 7.09D-10 3.10D-06. 5 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 7.03D-13 1.20D-07. 2 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 7.14D-16 5.23D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 51.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85200 -19.13745 -10.23045 -10.21128 -7.93824 Alpha occ. eigenvalues -- -5.90212 -5.89870 -5.89200 -1.03696 -0.80581 Alpha occ. eigenvalues -- -0.70382 -0.62649 -0.52913 -0.48256 -0.44687 Alpha occ. eigenvalues -- -0.42005 -0.39579 -0.35469 -0.33999 -0.29719 Alpha occ. eigenvalues -- -0.24940 Alpha virt. eigenvalues -- -0.01792 0.00254 0.01812 0.02760 0.03229 Alpha virt. eigenvalues -- 0.05290 0.06673 0.07180 0.07298 0.07894 Alpha virt. eigenvalues -- 0.09823 0.10369 0.12085 0.13279 0.15429 Alpha virt. eigenvalues -- 0.15933 0.18263 0.19007 0.20753 0.22264 Alpha virt. eigenvalues -- 0.23012 0.25727 0.27177 0.27892 0.28580 Alpha virt. eigenvalues -- 0.31036 0.33218 0.33586 0.34994 0.38846 Alpha virt. eigenvalues -- 0.39357 0.41064 0.42808 0.45846 0.46589 Alpha virt. eigenvalues -- 0.50333 0.53072 0.56351 0.58086 0.60883 Alpha virt. eigenvalues -- 0.61649 0.64753 0.67324 0.69231 0.72927 Alpha virt. eigenvalues -- 0.77049 0.80753 0.82546 0.84856 0.89016 Alpha virt. eigenvalues -- 0.92338 0.96300 0.99132 1.05447 1.07570 Alpha virt. eigenvalues -- 1.09256 1.18298 1.20356 1.26091 1.26644 Alpha virt. eigenvalues -- 1.34694 1.37050 1.43707 1.46974 1.49649 Alpha virt. eigenvalues -- 1.52934 1.59606 1.66184 1.70506 1.71449 Alpha virt. eigenvalues -- 1.72551 1.77738 1.79884 1.89276 1.92679 Alpha virt. eigenvalues -- 1.99544 2.03371 2.04815 2.10334 2.14531 Alpha virt. eigenvalues -- 2.16833 2.18899 2.22145 2.25414 2.28347 Alpha virt. eigenvalues -- 2.28869 2.30634 2.35843 2.37864 2.40285 Alpha virt. eigenvalues -- 2.47088 2.51866 2.61057 2.67055 2.69751 Alpha virt. eigenvalues -- 2.76954 2.77994 2.80005 2.93245 3.12390 Alpha virt. eigenvalues -- 3.21870 3.25055 3.28665 3.34984 3.41719 Alpha virt. eigenvalues -- 3.44839 3.45953 3.48628 3.52755 3.56950 Alpha virt. eigenvalues -- 3.71701 3.90540 4.18519 4.21549 4.40308 Alpha virt. eigenvalues -- 5.04589 5.36576 5.74463 6.87032 6.95673 Alpha virt. eigenvalues -- 7.00878 7.14251 7.30744 7.90545 17.32572 Alpha virt. eigenvalues -- 17.37371 17.56019 23.85947 23.92028 49.92695 Alpha virt. eigenvalues -- 189.06276 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.012734 0.127548 0.057209 -0.010809 0.003449 -0.041990 2 C 0.127548 5.257961 0.059384 -0.004115 0.351056 0.426838 3 S 0.057209 0.059384 15.853928 0.275617 -0.045895 -0.041147 4 H -0.010809 -0.004115 0.275617 0.657020 -0.006632 0.005131 5 H 0.003449 0.351056 -0.045895 -0.006632 0.612771 -0.034859 6 H -0.041990 0.426838 -0.041147 0.005131 -0.034859 0.541917 7 O 0.185117 -0.044028 0.011319 0.000100 -0.003567 0.001613 8 H -0.005631 -0.010198 0.004992 0.000043 0.005763 -0.000716 9 H 0.430446 -0.038607 -0.001603 -0.000864 0.007083 -0.008545 10 H 0.392088 -0.023587 -0.007359 0.003709 -0.010553 0.007356 7 8 9 10 1 C 0.185117 -0.005631 0.430446 0.392088 2 C -0.044028 -0.010198 -0.038607 -0.023587 3 S 0.011319 0.004992 -0.001603 -0.007359 4 H 0.000100 0.000043 -0.000864 0.003709 5 H -0.003567 0.005763 0.007083 -0.010553 6 H 0.001613 -0.000716 -0.008545 0.007356 7 O 8.114171 0.246490 -0.060331 -0.034664 8 H 0.246490 0.505164 0.011528 -0.011925 9 H -0.060331 0.011528 0.573838 -0.042754 10 H -0.034664 -0.011925 -0.042754 0.623500 Mulliken charges: 1 1 C -0.150161 2 C -0.102252 3 S -0.166445 4 H 0.080801 5 H 0.121386 6 H 0.144401 7 O -0.416219 8 H 0.254490 9 H 0.129809 10 H 0.104190 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.083838 2 C 0.163535 3 S -0.085644 7 O -0.161729 APT charges: 1 1 C 0.497699 2 C 0.127293 3 S -0.120903 4 H 0.016744 5 H -0.046874 6 H 0.000259 7 O -0.652728 8 H 0.247175 9 H -0.008499 10 H -0.060167 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.429033 2 C 0.080678 3 S -0.104159 7 O -0.405553 Electronic spatial extent (au): = 525.3074 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3154 Y= 0.1929 Z= 2.0024 Tot= 2.0362 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.5587 YY= -32.9880 ZZ= -30.6151 XY= 2.0970 XZ= 2.7201 YZ= -0.6959 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.1714 YY= 1.3993 ZZ= 3.7722 XY= 2.0970 XZ= 2.7201 YZ= -0.6959 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.8636 YYY= 1.0342 ZZZ= 2.2180 XYY= 4.4792 XXY= -0.1135 XXZ= 13.2554 XZZ= 5.2832 YZZ= 0.5199 YYZ= 1.0170 XYZ= 5.3040 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -578.2454 YYYY= -89.7692 ZZZZ= -56.2662 XXXY= 26.8554 XXXZ= 27.3370 YYYX= 1.5864 YYYZ= -1.8614 ZZZX= 1.6904 ZZZY= -1.3359 XXYY= -107.7212 XXZZ= -92.8657 YYZZ= -21.8759 XXYZ= 0.4697 YYXZ= 0.0051 ZZXY= 1.7683 N-N= 1.621140191604D+02 E-N=-1.634113810452D+03 KE= 5.521052545537D+02 Exact polarizability: 63.460 2.604 47.409 0.085 0.512 44.156 Approx polarizability: 81.831 6.249 68.453 -0.153 -1.156 67.905 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013433 0.000117338 -0.000137684 2 6 -0.000619439 -0.000330630 -0.000329552 3 16 0.000480804 0.000300500 0.000109309 4 1 0.000075143 0.000029098 0.000014040 5 1 -0.000077026 -0.000169172 0.000062870 6 1 -0.000050803 0.000115805 0.000095511 7 8 0.000178669 -0.000052810 0.000054480 8 1 0.000005773 -0.000014262 0.000009271 9 1 0.000039910 -0.000102829 0.000055367 10 1 -0.000019597 0.000106962 0.000066388 ------------------------------------------------------------------- Cartesian Forces: Max 0.000619439 RMS 0.000192157 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 7 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.1715201135 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.14D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44377/Gau-3542029.chk" B after Tr= -0.000014 -0.000017 0.000164 Rot= 1.000000 -0.000039 0.000007 -0.000007 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=83432620. 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. SCF Done: E(RB3LYP) = -553.313242621 A.U. after 8 cycles NFock= 8 Conv=0.39D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.28446697D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404593. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.57D+01 1.77D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.85D+00 6.74D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 9.35D-02 4.91D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 2.96D-04 2.56D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 7.16D-07 9.74D-05. 19 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 7.04D-10 3.20D-06. 5 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 6.98D-13 1.16D-07. 2 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 7.20D-16 5.28D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 51.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85198 -19.13744 -10.23045 -10.21105 -7.93827 Alpha occ. eigenvalues -- -5.90215 -5.89872 -5.89202 -1.03683 -0.80637 Alpha occ. eigenvalues -- -0.70385 -0.62634 -0.52924 -0.48245 -0.44677 Alpha occ. eigenvalues -- -0.42024 -0.39606 -0.35453 -0.34025 -0.29722 Alpha occ. eigenvalues -- -0.24930 Alpha virt. eigenvalues -- -0.01795 0.00260 0.01819 0.02767 0.03231 Alpha virt. eigenvalues -- 0.05293 0.06673 0.07182 0.07306 0.07913 Alpha virt. eigenvalues -- 0.09860 0.10370 0.12098 0.13279 0.15425 Alpha virt. eigenvalues -- 0.15927 0.18258 0.19021 0.20749 0.22249 Alpha virt. eigenvalues -- 0.22997 0.25742 0.27174 0.27894 0.28594 Alpha virt. eigenvalues -- 0.31008 0.33239 0.33619 0.35016 0.38831 Alpha virt. eigenvalues -- 0.39310 0.41096 0.42810 0.45857 0.46580 Alpha virt. eigenvalues -- 0.50339 0.53089 0.56424 0.58063 0.60893 Alpha virt. eigenvalues -- 0.61629 0.64667 0.67316 0.69242 0.72944 Alpha virt. eigenvalues -- 0.77114 0.80870 0.82605 0.84856 0.89151 Alpha virt. eigenvalues -- 0.92191 0.96283 0.99133 1.05419 1.07604 Alpha virt. eigenvalues -- 1.09285 1.18272 1.20415 1.26141 1.26711 Alpha virt. eigenvalues -- 1.34636 1.37097 1.43656 1.46949 1.49680 Alpha virt. eigenvalues -- 1.52903 1.59715 1.66267 1.70552 1.71480 Alpha virt. eigenvalues -- 1.72586 1.77751 1.79909 1.89229 1.92698 Alpha virt. eigenvalues -- 1.99486 2.03522 2.04702 2.10431 2.14500 Alpha virt. eigenvalues -- 2.16803 2.18868 2.22163 2.25367 2.28340 Alpha virt. eigenvalues -- 2.28957 2.30650 2.35909 2.37912 2.40188 Alpha virt. eigenvalues -- 2.47157 2.51970 2.61047 2.67061 2.69790 Alpha virt. eigenvalues -- 2.76939 2.77920 2.80004 2.93337 3.12352 Alpha virt. eigenvalues -- 3.22016 3.25072 3.28793 3.34915 3.41676 Alpha virt. eigenvalues -- 3.44846 3.45905 3.48687 3.52792 3.57006 Alpha virt. eigenvalues -- 3.71669 3.90462 4.18513 4.21538 4.40214 Alpha virt. eigenvalues -- 5.04550 5.36558 5.74427 6.87037 6.95680 Alpha virt. eigenvalues -- 7.00852 7.14251 7.30743 7.90663 17.32589 Alpha virt. eigenvalues -- 17.37398 17.56038 23.85927 23.92003 49.92686 Alpha virt. eigenvalues -- 189.06401 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.012829 0.126128 0.057978 -0.010965 0.003885 -0.041574 2 C 0.126128 5.261977 0.056708 -0.003823 0.350734 0.425935 3 S 0.057978 0.056708 15.856363 0.275542 -0.046630 -0.040953 4 H -0.010965 -0.003823 0.275542 0.657193 -0.006861 0.005182 5 H 0.003885 0.350734 -0.046630 -0.006861 0.613676 -0.034771 6 H -0.041574 0.425935 -0.040953 0.005182 -0.034771 0.542034 7 O 0.185557 -0.044244 0.011259 0.000098 -0.003511 0.001730 8 H -0.005364 -0.010187 0.004964 0.000043 0.005698 -0.000709 9 H 0.430394 -0.038534 -0.001475 -0.000875 0.007099 -0.008326 10 H 0.392239 -0.023935 -0.007306 0.003744 -0.010848 0.007387 7 8 9 10 1 C 0.185557 -0.005364 0.430394 0.392239 2 C -0.044244 -0.010187 -0.038534 -0.023935 3 S 0.011259 0.004964 -0.001475 -0.007306 4 H 0.000098 0.000043 -0.000875 0.003744 5 H -0.003511 0.005698 0.007099 -0.010848 6 H 0.001730 -0.000709 -0.008326 0.007387 7 O 8.113824 0.246584 -0.060204 -0.034847 8 H 0.246584 0.504981 0.011498 -0.012026 9 H -0.060204 0.011498 0.573425 -0.042704 10 H -0.034847 -0.012026 -0.042704 0.624271 Mulliken charges: 1 1 C -0.151107 2 C -0.100759 3 S -0.166450 4 H 0.080722 5 H 0.121529 6 H 0.144065 7 O -0.416247 8 H 0.254520 9 H 0.129703 10 H 0.104024 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.082620 2 C 0.164835 3 S -0.085728 7 O -0.161727 APT charges: 1 1 C 0.498324 2 C 0.125270 3 S -0.119307 4 H 0.016764 5 H -0.047234 6 H 0.000489 7 O -0.652363 8 H 0.247034 9 H -0.008548 10 H -0.060430 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.429346 2 C 0.078525 3 S -0.102543 7 O -0.405329 Electronic spatial extent (au): = 525.1210 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3093 Y= 0.1942 Z= 2.0053 Tot= 2.0383 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.5600 YY= -32.9947 ZZ= -30.6112 XY= 2.0821 XZ= 2.7212 YZ= -0.6985 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.1713 YY= 1.3939 ZZ= 3.7774 XY= 2.0821 XZ= 2.7212 YZ= -0.6985 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.8496 YYY= 1.0489 ZZZ= 2.2302 XYY= 4.4701 XXY= -0.0916 XXZ= 13.2497 XZZ= 5.2791 YZZ= 0.5165 YYZ= 0.9739 XYZ= 5.3059 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -578.0466 YYYY= -89.6725 ZZZZ= -56.2625 XXXY= 26.8516 XXXZ= 27.3672 YYYX= 1.6554 YYYZ= -1.8727 ZZZX= 1.7040 ZZZY= -1.3225 XXYY= -107.7039 XXZZ= -92.8219 YYZZ= -21.8680 XXYZ= 0.4812 YYXZ= -0.0099 ZZXY= 1.7791 N-N= 1.621715201135D+02 E-N=-1.634230619023D+03 KE= 5.521086864388D+02 Exact polarizability: 63.365 2.571 47.383 0.084 0.510 44.148 Approx polarizability: 81.651 6.165 68.400 -0.166 -1.171 67.905 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013840 -0.000122705 0.000136073 2 6 0.000625116 0.000343244 0.000328531 3 16 -0.000486742 -0.000303794 -0.000108532 4 1 -0.000075054 -0.000030007 -0.000014137 5 1 0.000076972 0.000164848 -0.000069750 6 1 0.000048867 -0.000121010 -0.000085080 7 8 -0.000178349 0.000053440 -0.000055502 8 1 -0.000005696 0.000014539 -0.000010025 9 1 -0.000039643 0.000105827 -0.000050611 10 1 0.000020690 -0.000104382 -0.000070966 ------------------------------------------------------------------- Cartesian Forces: Max 0.000625116 RMS 0.000194081 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 7 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.1469302875 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.14D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44377/Gau-3542029.chk" B after Tr= 0.000180 0.000039 -0.000061 Rot= 1.000000 -0.000048 -0.000021 -0.000005 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=83432620. 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. SCF Done: E(RB3LYP) = -553.313241359 A.U. after 7 cycles NFock= 7 Conv=0.99D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.28299487D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404593. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.58D+01 1.78D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.88D+00 6.74D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 9.44D-02 4.90D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 2.99D-04 2.55D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 7.23D-07 9.93D-05. 19 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 7.09D-10 3.15D-06. 5 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 7.04D-13 1.18D-07. 2 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 7.22D-16 5.26D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 51.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85201 -19.13743 -10.23046 -10.21106 -7.93828 Alpha occ. eigenvalues -- -5.90216 -5.89875 -5.89204 -1.03679 -0.80616 Alpha occ. eigenvalues -- -0.70383 -0.62633 -0.52906 -0.48241 -0.44677 Alpha occ. eigenvalues -- -0.42017 -0.39567 -0.35466 -0.34030 -0.29724 Alpha occ. eigenvalues -- -0.24934 Alpha virt. eigenvalues -- -0.01800 0.00264 0.01809 0.02760 0.03228 Alpha virt. eigenvalues -- 0.05292 0.06677 0.07182 0.07304 0.07901 Alpha virt. eigenvalues -- 0.09861 0.10366 0.12097 0.13280 0.15432 Alpha virt. eigenvalues -- 0.15942 0.18243 0.19015 0.20745 0.22263 Alpha virt. eigenvalues -- 0.22990 0.25740 0.27181 0.27894 0.28588 Alpha virt. eigenvalues -- 0.31007 0.33237 0.33601 0.35012 0.38816 Alpha virt. eigenvalues -- 0.39351 0.41089 0.42783 0.45837 0.46585 Alpha virt. eigenvalues -- 0.50336 0.53083 0.56393 0.58084 0.60898 Alpha virt. eigenvalues -- 0.61653 0.64751 0.67321 0.69235 0.72943 Alpha virt. eigenvalues -- 0.77085 0.80817 0.82559 0.84869 0.89060 Alpha virt. eigenvalues -- 0.92263 0.96285 0.99139 1.05393 1.07598 Alpha virt. eigenvalues -- 1.09266 1.18318 1.20377 1.26126 1.26660 Alpha virt. eigenvalues -- 1.34632 1.37033 1.43714 1.46937 1.49630 Alpha virt. eigenvalues -- 1.52996 1.59704 1.66246 1.70512 1.71482 Alpha virt. eigenvalues -- 1.72550 1.77740 1.79910 1.89261 1.92666 Alpha virt. eigenvalues -- 1.99476 2.03427 2.04798 2.10360 2.14553 Alpha virt. eigenvalues -- 2.16775 2.18880 2.22137 2.25362 2.28349 Alpha virt. eigenvalues -- 2.28912 2.30630 2.35871 2.37931 2.40174 Alpha virt. eigenvalues -- 2.47148 2.51874 2.61018 2.67023 2.69716 Alpha virt. eigenvalues -- 2.76890 2.77960 2.80151 2.93229 3.12325 Alpha virt. eigenvalues -- 3.21901 3.25138 3.28852 3.34944 3.41741 Alpha virt. eigenvalues -- 3.44787 3.45959 3.48658 3.52798 3.56982 Alpha virt. eigenvalues -- 3.71696 3.90502 4.18523 4.21565 4.40141 Alpha virt. eigenvalues -- 5.04576 5.36518 5.74440 6.87034 6.95653 Alpha virt. eigenvalues -- 7.00852 7.14274 7.30744 7.90637 17.32586 Alpha virt. eigenvalues -- 17.37396 17.56025 23.85925 23.92006 49.92694 Alpha virt. eigenvalues -- 189.06370 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.012062 0.127566 0.057369 -0.010881 0.003279 -0.041781 2 C 0.127566 5.259140 0.058883 -0.004575 0.351582 0.426281 3 S 0.057369 0.058883 15.853735 0.276045 -0.046607 -0.040885 4 H -0.010881 -0.004575 0.276045 0.657311 -0.006802 0.005194 5 H 0.003279 0.351582 -0.046607 -0.006802 0.613079 -0.034840 6 H -0.041781 0.426281 -0.040885 0.005194 -0.034840 0.542022 7 O 0.185778 -0.044281 0.011249 0.000097 -0.003527 0.001625 8 H -0.005750 -0.009970 0.004982 0.000043 0.005703 -0.000722 9 H 0.430267 -0.038473 -0.001543 -0.000872 0.007092 -0.008504 10 H 0.392156 -0.023581 -0.007358 0.003756 -0.010605 0.007346 7 8 9 10 1 C 0.185778 -0.005750 0.430267 0.392156 2 C -0.044281 -0.009970 -0.038473 -0.023581 3 S 0.011249 0.004982 -0.001543 -0.007358 4 H 0.000097 0.000043 -0.000872 0.003756 5 H -0.003527 0.005703 0.007092 -0.010605 6 H 0.001625 -0.000722 -0.008504 0.007346 7 O 8.114035 0.246473 -0.060425 -0.034660 8 H 0.246473 0.505171 0.011525 -0.011906 9 H -0.060425 0.011525 0.573994 -0.042760 10 H -0.034660 -0.011906 -0.042760 0.623486 Mulliken charges: 1 1 C -0.150066 2 C -0.102572 3 S -0.165869 4 H 0.080684 5 H 0.121646 6 H 0.144263 7 O -0.416364 8 H 0.254451 9 H 0.129699 10 H 0.104127 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.083760 2 C 0.163338 3 S -0.085185 7 O -0.161913 APT charges: 1 1 C 0.498072 2 C 0.125895 3 S -0.119893 4 H 0.016954 5 H -0.047093 6 H 0.000341 7 O -0.652478 8 H 0.247053 9 H -0.008670 10 H -0.060182 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.429220 2 C 0.079144 3 S -0.102939 7 O -0.405425 Electronic spatial extent (au): = 525.1830 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3128 Y= 0.1955 Z= 2.0017 Tot= 2.0354 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.5546 YY= -32.9951 ZZ= -30.6110 XY= 2.0810 XZ= 2.7308 YZ= -0.6989 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.1677 YY= 1.3918 ZZ= 3.7759 XY= 2.0810 XZ= 2.7308 YZ= -0.6989 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.8886 YYY= 1.0406 ZZZ= 2.2186 XYY= 4.4808 XXY= -0.0623 XXZ= 13.2249 XZZ= 5.2677 YZZ= 0.5205 YYZ= 1.0058 XYZ= 5.2912 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -578.0003 YYYY= -89.7176 ZZZZ= -56.2545 XXXY= 26.8496 XXXZ= 27.4660 YYYX= 1.6418 YYYZ= -1.8736 ZZZX= 1.6947 ZZZY= -1.3273 XXYY= -107.7109 XXZZ= -92.8479 YYZZ= -21.8774 XXYZ= 0.4903 YYXZ= 0.0108 ZZXY= 1.7739 N-N= 1.621469302875D+02 E-N=-1.634181148227D+03 KE= 5.521069104937D+02 Exact polarizability: 63.402 2.570 47.386 0.093 0.517 44.147 Approx polarizability: 81.724 6.165 68.403 -0.127 -1.158 67.914 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000029501 0.000148741 -0.000404097 2 6 0.000453425 0.000139040 -0.000039413 3 16 0.000120272 -0.000178240 0.000197956 4 1 -0.000359014 -0.000112039 -0.000056982 5 1 0.000154456 -0.000029874 0.000009673 6 1 -0.000135505 0.000051521 0.000011327 7 8 -0.000102780 -0.000018815 0.000101074 8 1 -0.000063467 -0.000021648 0.000027733 9 1 0.000007618 -0.000144732 0.000065198 10 1 -0.000045506 0.000166045 0.000087531 ------------------------------------------------------------------- Cartesian Forces: Max 0.000453425 RMS 0.000161020 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 8 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.1384899506 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.14D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44377/Gau-3542029.chk" B after Tr= -0.000180 -0.000039 0.000061 Rot= 1.000000 0.000048 0.000021 0.000005 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=83432620. 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. SCF Done: E(RB3LYP) = -553.313241361 A.U. after 8 cycles NFock= 8 Conv=0.29D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.28497385D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404593. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.58D+01 1.76D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.88D+00 6.75D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 9.41D-02 4.92D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 2.97D-04 2.55D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 7.16D-07 9.90D-05. 19 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 7.04D-10 3.17D-06. 5 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 6.98D-13 1.18D-07. 2 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 7.13D-16 5.25D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 51.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85196 -19.13746 -10.23043 -10.21127 -7.93822 Alpha occ. eigenvalues -- -5.90211 -5.89867 -5.89198 -1.03700 -0.80602 Alpha occ. eigenvalues -- -0.70384 -0.62650 -0.52932 -0.48260 -0.44687 Alpha occ. eigenvalues -- -0.42012 -0.39617 -0.35456 -0.33994 -0.29716 Alpha occ. eigenvalues -- -0.24936 Alpha virt. eigenvalues -- -0.01788 0.00250 0.01822 0.02767 0.03232 Alpha virt. eigenvalues -- 0.05290 0.06669 0.07180 0.07299 0.07906 Alpha virt. eigenvalues -- 0.09821 0.10373 0.12087 0.13277 0.15422 Alpha virt. eigenvalues -- 0.15919 0.18278 0.19013 0.20757 0.22251 Alpha virt. eigenvalues -- 0.23020 0.25728 0.27171 0.27892 0.28586 Alpha virt. eigenvalues -- 0.31037 0.33220 0.33603 0.34998 0.38860 Alpha virt. eigenvalues -- 0.39315 0.41071 0.42835 0.45865 0.46584 Alpha virt. eigenvalues -- 0.50337 0.53078 0.56381 0.58064 0.60878 Alpha virt. eigenvalues -- 0.61625 0.64670 0.67318 0.69236 0.72927 Alpha virt. eigenvalues -- 0.77077 0.80805 0.82593 0.84842 0.89105 Alpha virt. eigenvalues -- 0.92265 0.96298 0.99127 1.05473 1.07576 Alpha virt. eigenvalues -- 1.09274 1.18252 1.20395 1.26108 1.26694 Alpha virt. eigenvalues -- 1.34698 1.37115 1.43649 1.46986 1.49698 Alpha virt. eigenvalues -- 1.52843 1.59616 1.66205 1.70550 1.71445 Alpha virt. eigenvalues -- 1.72588 1.77750 1.79881 1.89245 1.92710 Alpha virt. eigenvalues -- 1.99555 2.03466 2.04721 2.10404 2.14478 Alpha virt. eigenvalues -- 2.16861 2.18886 2.22171 2.25418 2.28341 Alpha virt. eigenvalues -- 2.28914 2.30655 2.35879 2.37841 2.40301 Alpha virt. eigenvalues -- 2.47100 2.51961 2.61087 2.67093 2.69827 Alpha virt. eigenvalues -- 2.77005 2.77947 2.79862 2.93353 3.12417 Alpha virt. eigenvalues -- 3.21986 3.24991 3.28604 3.34954 3.41655 Alpha virt. eigenvalues -- 3.44905 3.45890 3.48656 3.52751 3.56975 Alpha virt. eigenvalues -- 3.71675 3.90500 4.18511 4.21521 4.40381 Alpha virt. eigenvalues -- 5.04563 5.36615 5.74449 6.87035 6.95699 Alpha virt. eigenvalues -- 7.00877 7.14228 7.30742 7.90570 17.32575 Alpha virt. eigenvalues -- 17.37371 17.56031 23.85950 23.92025 49.92688 Alpha virt. eigenvalues -- 189.06305 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.013504 0.126113 0.057816 -0.010893 0.004051 -0.041780 2 C 0.126113 5.260805 0.057213 -0.003376 0.350210 0.426488 3 S 0.057816 0.057213 15.856547 0.275122 -0.045916 -0.041211 4 H -0.010893 -0.003376 0.275122 0.656894 -0.006690 0.005120 5 H 0.004051 0.350210 -0.045916 -0.006690 0.613368 -0.034792 6 H -0.041780 0.426488 -0.041211 0.005120 -0.034792 0.541932 7 O 0.184896 -0.043992 0.011330 0.000100 -0.003550 0.001718 8 H -0.005246 -0.010415 0.004975 0.000043 0.005758 -0.000703 9 H 0.430568 -0.038664 -0.001535 -0.000867 0.007090 -0.008367 10 H 0.392175 -0.023949 -0.007305 0.003697 -0.010795 0.007397 7 8 9 10 1 C 0.184896 -0.005246 0.430568 0.392175 2 C -0.043992 -0.010415 -0.038664 -0.023949 3 S 0.011330 0.004975 -0.001535 -0.007305 4 H 0.000100 0.000043 -0.000867 0.003697 5 H -0.003550 0.005758 0.007090 -0.010795 6 H 0.001718 -0.000703 -0.008367 0.007397 7 O 8.113958 0.246601 -0.060109 -0.034851 8 H 0.246601 0.504975 0.011500 -0.012046 9 H -0.060109 0.011500 0.573266 -0.042696 10 H -0.034851 -0.012046 -0.042696 0.624284 Mulliken charges: 1 1 C -0.151205 2 C -0.100434 3 S -0.167036 4 H 0.080850 5 H 0.121266 6 H 0.144199 7 O -0.416101 8 H 0.254558 9 H 0.129814 10 H 0.104089 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.082698 2 C 0.165031 3 S -0.086186 7 O -0.161543 APT charges: 1 1 C 0.497945 2 C 0.126674 3 S -0.120323 4 H 0.016556 5 H -0.047013 6 H 0.000404 7 O -0.652610 8 H 0.247155 9 H -0.008374 10 H -0.060415 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.429157 2 C 0.080065 3 S -0.103767 7 O -0.405455 Electronic spatial extent (au): = 525.2454 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3119 Y= 0.1916 Z= 2.0059 Tot= 2.0391 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.5640 YY= -32.9877 ZZ= -30.6154 XY= 2.0981 XZ= 2.7106 YZ= -0.6955 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.1749 YY= 1.4013 ZZ= 3.7736 XY= 2.0981 XZ= 2.7106 YZ= -0.6955 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.8242 YYY= 1.0425 ZZZ= 2.2296 XYY= 4.4684 XXY= -0.1428 XXZ= 13.2801 XZZ= 5.2947 YZZ= 0.5160 YYZ= 0.9849 XYZ= 5.3186 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -578.2899 YYYY= -89.7244 ZZZZ= -56.2745 XXXY= 26.8578 XXXZ= 27.2383 YYYX= 1.5998 YYYZ= -1.8605 ZZZX= 1.7000 ZZZY= -1.3309 XXYY= -107.7142 XXZZ= -92.8400 YYZZ= -21.8664 XXYZ= 0.4606 YYXZ= -0.0156 ZZXY= 1.7734 N-N= 1.621384899506D+02 E-N=-1.634163012003D+03 KE= 5.521070045458D+02 Exact polarizability: 63.423 2.605 47.406 0.075 0.505 44.157 Approx polarizability: 81.758 6.249 68.450 -0.192 -1.169 67.897 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029174 -0.000155523 0.000403467 2 6 -0.000450233 -0.000131434 0.000036786 3 16 -0.000122016 0.000168375 -0.000184384 4 1 0.000357243 0.000117258 0.000045739 5 1 -0.000154356 0.000028612 -0.000011502 6 1 0.000134019 -0.000053658 -0.000006051 7 8 0.000103345 0.000020019 -0.000100540 8 1 0.000063556 0.000021441 -0.000029497 9 1 -0.000007485 0.000147968 -0.000060430 10 1 0.000046752 -0.000163057 -0.000093588 ------------------------------------------------------------------- Cartesian Forces: Max 0.000450233 RMS 0.000159709 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 8 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.1991503331 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.14D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44377/Gau-3542029.chk" B after Tr= 0.000040 0.000021 -0.000049 Rot= 1.000000 -0.000107 -0.000004 -0.000004 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=83432620. 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. SCF Done: E(RB3LYP) = -553.313239635 A.U. after 8 cycles NFock= 8 Conv=0.63D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.28176431D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404593. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.58D+01 1.77D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.86D+00 6.75D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 9.38D-02 4.89D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 2.97D-04 2.57D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 7.14D-07 9.83D-05. 19 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 7.03D-10 3.12D-06. 5 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 6.98D-13 1.18D-07. 2 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 7.20D-16 5.25D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 51.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85195 -19.13749 -10.23017 -10.21097 -7.93821 Alpha occ. eigenvalues -- -5.90209 -5.89867 -5.89197 -1.03747 -0.80619 Alpha occ. eigenvalues -- -0.70404 -0.62645 -0.52960 -0.48272 -0.44717 Alpha occ. eigenvalues -- -0.42014 -0.39590 -0.35427 -0.33998 -0.29727 Alpha occ. eigenvalues -- -0.24933 Alpha virt. eigenvalues -- -0.01789 0.00258 0.01820 0.02764 0.03233 Alpha virt. eigenvalues -- 0.05295 0.06675 0.07181 0.07307 0.07904 Alpha virt. eigenvalues -- 0.09840 0.10379 0.12090 0.13277 0.15432 Alpha virt. eigenvalues -- 0.15940 0.18246 0.19074 0.20783 0.22271 Alpha virt. eigenvalues -- 0.23052 0.25758 0.27197 0.27902 0.28584 Alpha virt. eigenvalues -- 0.31027 0.33233 0.33611 0.35009 0.38862 Alpha virt. eigenvalues -- 0.39371 0.41073 0.42820 0.45882 0.46594 Alpha virt. eigenvalues -- 0.50362 0.53109 0.56404 0.58076 0.60911 Alpha virt. eigenvalues -- 0.61648 0.64754 0.67338 0.69247 0.72935 Alpha virt. eigenvalues -- 0.77093 0.80854 0.82588 0.84864 0.89099 Alpha virt. eigenvalues -- 0.92307 0.96245 0.99158 1.05397 1.07601 Alpha virt. eigenvalues -- 1.09266 1.18324 1.20416 1.26198 1.26729 Alpha virt. eigenvalues -- 1.34699 1.37128 1.43736 1.46962 1.49685 Alpha virt. eigenvalues -- 1.52957 1.59665 1.66265 1.70483 1.71470 Alpha virt. eigenvalues -- 1.72625 1.77790 1.79917 1.89272 1.92659 Alpha virt. eigenvalues -- 1.99547 2.03494 2.04823 2.10429 2.14567 Alpha virt. eigenvalues -- 2.16880 2.18959 2.22185 2.25425 2.28371 Alpha virt. eigenvalues -- 2.28936 2.30679 2.35895 2.37906 2.40268 Alpha virt. eigenvalues -- 2.47193 2.51826 2.61147 2.67051 2.69740 Alpha virt. eigenvalues -- 2.77048 2.77977 2.80070 2.93376 3.12549 Alpha virt. eigenvalues -- 3.21967 3.25263 3.28679 3.34849 3.41645 Alpha virt. eigenvalues -- 3.44920 3.46012 3.48729 3.52845 3.57023 Alpha virt. eigenvalues -- 3.71756 3.90552 4.18574 4.21578 4.40734 Alpha virt. eigenvalues -- 5.04586 5.36650 5.74868 6.87084 6.95627 Alpha virt. eigenvalues -- 7.00934 7.14458 7.30716 7.90593 17.32588 Alpha virt. eigenvalues -- 17.37385 17.56035 23.86077 23.92167 49.92693 Alpha virt. eigenvalues -- 189.06323 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.014037 0.124612 0.058356 -0.011022 0.003967 -0.041928 2 C 0.124612 5.262480 0.057267 -0.003651 0.350466 0.426445 3 S 0.058356 0.057267 15.855643 0.275494 -0.046477 -0.041022 4 H -0.011022 -0.003651 0.275494 0.656993 -0.006758 0.005144 5 H 0.003967 0.350466 -0.046477 -0.006758 0.613631 -0.034842 6 H -0.041928 0.426445 -0.041022 0.005144 -0.034842 0.542140 7 O 0.185605 -0.043951 0.011287 0.000099 -0.003574 0.001743 8 H -0.005407 -0.010407 0.004957 0.000043 0.005747 -0.000725 9 H 0.430858 -0.039128 -0.001508 -0.000871 0.007179 -0.008528 10 H 0.391783 -0.023398 -0.007340 0.003734 -0.010789 0.007416 7 8 9 10 1 C 0.185605 -0.005407 0.430858 0.391783 2 C -0.043951 -0.010407 -0.039128 -0.023398 3 S 0.011287 0.004957 -0.001508 -0.007340 4 H 0.000099 0.000043 -0.000871 0.003734 5 H -0.003574 0.005747 0.007179 -0.010789 6 H 0.001743 -0.000725 -0.008528 0.007416 7 O 8.113656 0.246744 -0.060769 -0.034889 8 H 0.246744 0.504861 0.011577 -0.011959 9 H -0.060769 0.011577 0.574552 -0.042800 10 H -0.034889 -0.011959 -0.042800 0.624450 Mulliken charges: 1 1 C -0.150860 2 C -0.100736 3 S -0.166657 4 H 0.080796 5 H 0.121450 6 H 0.144157 7 O -0.415950 8 H 0.254568 9 H 0.129439 10 H 0.103793 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.082372 2 C 0.164871 3 S -0.085861 7 O -0.161382 APT charges: 1 1 C 0.498616 2 C 0.126286 3 S -0.119945 4 H 0.016723 5 H -0.047256 6 H 0.000309 7 O -0.652787 8 H 0.247439 9 H -0.008878 10 H -0.060506 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.429232 2 C 0.079339 3 S -0.103222 7 O -0.405348 Electronic spatial extent (au): = 525.0414 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3238 Y= 0.1984 Z= 2.0047 Tot= 2.0404 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.5083 YY= -33.0002 ZZ= -30.6201 XY= 2.1018 XZ= 2.7171 YZ= -0.7041 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.1321 YY= 1.3760 ZZ= 3.7561 XY= 2.1018 XZ= 2.7171 YZ= -0.7041 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.0231 YYY= 1.0449 ZZZ= 2.2239 XYY= 4.4801 XXY= -0.0719 XXZ= 13.2835 XZZ= 5.2759 YZZ= 0.5199 YYZ= 0.9981 XYZ= 5.3053 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -577.4279 YYYY= -89.6267 ZZZZ= -56.2709 XXXY= 26.9035 XXXZ= 27.3971 YYYX= 1.6109 YYYZ= -1.8738 ZZZX= 1.6897 ZZZY= -1.3198 XXYY= -107.6680 XXZZ= -92.8374 YYZZ= -21.8674 XXYZ= 0.4735 YYXZ= -0.0025 ZZXY= 1.7716 N-N= 1.621991503331D+02 E-N=-1.634288496573D+03 KE= 5.521129114742D+02 Exact polarizability: 63.379 2.603 47.383 0.081 0.511 44.151 Approx polarizability: 81.692 6.223 68.399 -0.171 -1.165 67.897 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000372202 -0.001298670 -0.000433930 2 6 -0.000659296 0.000881802 0.000509589 3 16 0.000060940 -0.000048144 -0.000194256 4 1 0.000087309 0.000031290 0.000012093 5 1 0.000050332 0.000144248 -0.000014397 6 1 -0.000074106 -0.000007486 -0.000023332 7 8 0.001102720 0.000538101 -0.000033879 8 1 -0.000194896 -0.000035615 0.000086550 9 1 -0.000074178 -0.000203758 0.000029453 10 1 0.000073378 -0.000001768 0.000062109 ------------------------------------------------------------------- Cartesian Forces: Max 0.001298670 RMS 0.000415452 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 9 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.0864991027 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.15D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44377/Gau-3542029.chk" B after Tr= -0.000040 -0.000021 0.000049 Rot= 1.000000 0.000107 0.000004 0.000004 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=83432620. 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. SCF Done: E(RB3LYP) = -553.313239660 A.U. after 8 cycles NFock= 8 Conv=0.66D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.28620063D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404593. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.58D+01 1.77D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.90D+00 6.75D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 9.47D-02 4.93D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 2.99D-04 2.54D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 7.24D-07 9.98D-05. 19 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 7.10D-10 3.19D-06. 5 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 7.03D-13 1.19D-07. 2 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 7.14D-16 5.26D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 51.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85203 -19.13741 -10.23072 -10.21136 -7.93830 Alpha occ. eigenvalues -- -5.90218 -5.89876 -5.89206 -1.03632 -0.80599 Alpha occ. eigenvalues -- -0.70363 -0.62638 -0.52878 -0.48229 -0.44647 Alpha occ. eigenvalues -- -0.42015 -0.39596 -0.35495 -0.34026 -0.29713 Alpha occ. eigenvalues -- -0.24938 Alpha virt. eigenvalues -- -0.01798 0.00256 0.01811 0.02763 0.03227 Alpha virt. eigenvalues -- 0.05288 0.06671 0.07181 0.07297 0.07903 Alpha virt. eigenvalues -- 0.09843 0.10360 0.12094 0.13281 0.15422 Alpha virt. eigenvalues -- 0.15921 0.18274 0.18954 0.20720 0.22242 Alpha virt. eigenvalues -- 0.22958 0.25712 0.27155 0.27885 0.28590 Alpha virt. eigenvalues -- 0.31018 0.33224 0.33593 0.35000 0.38815 Alpha virt. eigenvalues -- 0.39295 0.41086 0.42798 0.45820 0.46576 Alpha virt. eigenvalues -- 0.50309 0.53053 0.56371 0.58072 0.60865 Alpha virt. eigenvalues -- 0.61630 0.64667 0.67302 0.69226 0.72936 Alpha virt. eigenvalues -- 0.77070 0.80768 0.82565 0.84846 0.89067 Alpha virt. eigenvalues -- 0.92223 0.96339 0.99106 1.05469 1.07573 Alpha virt. eigenvalues -- 1.09276 1.18246 1.20356 1.26035 1.26627 Alpha virt. eigenvalues -- 1.34632 1.37019 1.43625 1.46961 1.49644 Alpha virt. eigenvalues -- 1.52884 1.59654 1.66186 1.70581 1.71455 Alpha virt. eigenvalues -- 1.72514 1.77700 1.79873 1.89233 1.92716 Alpha virt. eigenvalues -- 1.99482 2.03400 2.04695 2.10334 2.14465 Alpha virt. eigenvalues -- 2.16755 2.18809 2.22124 2.25357 2.28318 Alpha virt. eigenvalues -- 2.28891 2.30608 2.35856 2.37874 2.40204 Alpha virt. eigenvalues -- 2.47054 2.52009 2.60957 2.67067 2.69801 Alpha virt. eigenvalues -- 2.76842 2.77935 2.79939 2.93205 3.12193 Alpha virt. eigenvalues -- 3.21916 3.24867 3.28775 3.35054 3.41754 Alpha virt. eigenvalues -- 3.44777 3.45832 3.48585 3.52704 3.56935 Alpha virt. eigenvalues -- 3.71615 3.90449 4.18461 4.21513 4.39789 Alpha virt. eigenvalues -- 5.04554 5.36479 5.74024 6.86984 6.95725 Alpha virt. eigenvalues -- 7.00797 7.14044 7.30770 7.90615 17.32573 Alpha virt. eigenvalues -- 17.37383 17.56022 23.85798 23.91868 49.92688 Alpha virt. eigenvalues -- 189.06353 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.011567 0.129026 0.056835 -0.010751 0.003370 -0.041633 2 C 0.129026 5.257494 0.058827 -0.004292 0.351318 0.426330 3 S 0.056835 0.058827 15.854633 0.275667 -0.046046 -0.041077 4 H -0.010751 -0.004292 0.275667 0.657219 -0.006734 0.005170 5 H 0.003370 0.351318 -0.046046 -0.006734 0.612819 -0.034791 6 H -0.041633 0.426330 -0.041077 0.005170 -0.034791 0.541811 7 O 0.185068 -0.044318 0.011292 0.000099 -0.003505 0.001602 8 H -0.005587 -0.009982 0.004999 0.000043 0.005715 -0.000701 9 H 0.429983 -0.038017 -0.001569 -0.000868 0.007004 -0.008343 10 H 0.392545 -0.024122 -0.007325 0.003719 -0.010611 0.007327 7 8 9 10 1 C 0.185068 -0.005587 0.429983 0.392545 2 C -0.044318 -0.009982 -0.038017 -0.024122 3 S 0.011292 0.004999 -0.001569 -0.007325 4 H 0.000099 0.000043 -0.000868 0.003719 5 H -0.003505 0.005715 0.007004 -0.010611 6 H 0.001602 -0.000701 -0.008343 0.007327 7 O 8.114340 0.246325 -0.059769 -0.034623 8 H 0.246325 0.505289 0.011449 -0.011993 9 H -0.059769 0.011449 0.572718 -0.042658 10 H -0.034623 -0.011993 -0.042658 0.623321 Mulliken charges: 1 1 C -0.150421 2 C -0.102262 3 S -0.166236 4 H 0.080728 5 H 0.121461 6 H 0.144306 7 O -0.416511 8 H 0.254442 9 H 0.130072 10 H 0.104421 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084072 2 C 0.163505 3 S -0.085508 7 O -0.162069 APT charges: 1 1 C 0.497407 2 C 0.126274 3 S -0.120263 4 H 0.016787 5 H -0.046852 6 H 0.000441 7 O -0.652295 8 H 0.246766 9 H -0.008173 10 H -0.060091 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.429143 2 C 0.079862 3 S -0.103475 7 O -0.405530 Electronic spatial extent (au): = 525.3867 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3009 Y= 0.1888 Z= 2.0029 Tot= 2.0342 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.6103 YY= -32.9825 ZZ= -30.6062 XY= 2.0773 XZ= 2.7241 YZ= -0.6903 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2106 YY= 1.4171 ZZ= 3.7935 XY= 2.0773 XZ= 2.7241 YZ= -0.6903 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.6902 YYY= 1.0381 ZZZ= 2.2243 XYY= 4.4691 XXY= -0.1331 XXZ= 13.2214 XZZ= 5.2863 YZZ= 0.5165 YYZ= 0.9926 XYZ= 5.3045 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -578.8624 YYYY= -89.8152 ZZZZ= -56.2577 XXXY= 26.8036 XXXZ= 27.3065 YYYX= 1.6309 YYYZ= -1.8603 ZZZX= 1.7046 ZZZY= -1.3387 XXYY= -107.7571 XXZZ= -92.8504 YYZZ= -21.8762 XXYZ= 0.4773 YYXZ= -0.0023 ZZXY= 1.7757 N-N= 1.620864991027D+02 E-N=-1.634056186952D+03 KE= 5.521010825575D+02 Exact polarizability: 63.446 2.572 47.409 0.088 0.511 44.153 Approx polarizability: 81.789 6.191 68.454 -0.148 -1.161 67.913 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000367631 0.001285490 0.000433808 2 6 0.000651478 -0.000872786 -0.000508143 3 16 -0.000061184 0.000047156 0.000195699 4 1 -0.000086766 -0.000032382 -0.000012016 5 1 -0.000050922 -0.000145046 0.000014026 6 1 0.000073255 0.000007617 0.000025162 7 8 -0.001086097 -0.000527176 0.000046370 8 1 0.000191973 0.000030776 -0.000099898 9 1 0.000072976 0.000203483 -0.000029980 10 1 -0.000072345 0.000002868 -0.000065027 ------------------------------------------------------------------- Cartesian Forces: Max 0.001285490 RMS 0.000411000 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 9 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.1512936430 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.15D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44377/Gau-3542029.chk" B after Tr= 0.000018 0.000019 0.000003 Rot= 1.000000 0.000018 -0.000001 -0.000012 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=83432620. 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. SCF Done: E(RB3LYP) = -553.313239065 A.U. after 8 cycles NFock= 8 Conv=0.80D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.28449969D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404593. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.57D+01 1.77D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.86D+00 6.75D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 9.40D-02 4.93D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 2.97D-04 2.54D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 7.21D-07 9.96D-05. 19 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 7.06D-10 3.20D-06. 5 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 6.96D-13 1.16D-07. 2 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 7.09D-16 5.23D-09. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 51.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85185 -19.13754 -10.23045 -10.21115 -7.93812 Alpha occ. eigenvalues -- -5.90200 -5.89858 -5.89188 -1.03784 -0.80568 Alpha occ. eigenvalues -- -0.70359 -0.62656 -0.52950 -0.48245 -0.44681 Alpha occ. eigenvalues -- -0.42050 -0.39578 -0.35453 -0.34007 -0.29714 Alpha occ. eigenvalues -- -0.24917 Alpha virt. eigenvalues -- -0.01790 0.00267 0.01813 0.02769 0.03233 Alpha virt. eigenvalues -- 0.05298 0.06674 0.07186 0.07307 0.07915 Alpha virt. eigenvalues -- 0.09846 0.10366 0.12094 0.13282 0.15430 Alpha virt. eigenvalues -- 0.15930 0.18270 0.19054 0.20796 0.22249 Alpha virt. eigenvalues -- 0.22979 0.25727 0.27165 0.27894 0.28588 Alpha virt. eigenvalues -- 0.31027 0.33234 0.33607 0.35018 0.38850 Alpha virt. eigenvalues -- 0.39336 0.41100 0.42814 0.45897 0.46595 Alpha virt. eigenvalues -- 0.50295 0.53059 0.56397 0.58083 0.60897 Alpha virt. eigenvalues -- 0.61643 0.64730 0.67329 0.69242 0.72948 Alpha virt. eigenvalues -- 0.77073 0.80826 0.82567 0.84850 0.89085 Alpha virt. eigenvalues -- 0.92236 0.96277 0.99076 1.05462 1.07532 Alpha virt. eigenvalues -- 1.09251 1.18279 1.20360 1.26096 1.26669 Alpha virt. eigenvalues -- 1.34706 1.37071 1.43700 1.46977 1.49695 Alpha virt. eigenvalues -- 1.52936 1.59673 1.66263 1.70588 1.71448 Alpha virt. eigenvalues -- 1.72529 1.77792 1.79909 1.89238 1.92693 Alpha virt. eigenvalues -- 1.99511 2.03471 2.04791 2.10420 2.14528 Alpha virt. eigenvalues -- 2.16874 2.18919 2.22188 2.25446 2.28361 Alpha virt. eigenvalues -- 2.28958 2.30659 2.35923 2.37905 2.40271 Alpha virt. eigenvalues -- 2.47128 2.51958 2.61047 2.67060 2.69786 Alpha virt. eigenvalues -- 2.76807 2.77984 2.79997 2.93286 3.12199 Alpha virt. eigenvalues -- 3.21999 3.24905 3.28928 3.35107 3.41754 Alpha virt. eigenvalues -- 3.44828 3.45858 3.48613 3.52818 3.56926 Alpha virt. eigenvalues -- 3.71727 3.90454 4.18457 4.21555 4.39725 Alpha virt. eigenvalues -- 5.04578 5.36796 5.74869 6.87066 6.95686 Alpha virt. eigenvalues -- 7.00937 7.14343 7.30691 7.90602 17.32593 Alpha virt. eigenvalues -- 17.37398 17.56034 23.85800 23.92206 49.92681 Alpha virt. eigenvalues -- 189.06335 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.009256 0.129850 0.057525 -0.010846 0.003507 -0.041645 2 C 0.129850 5.257914 0.058258 -0.004152 0.351013 0.426256 3 S 0.057525 0.058258 15.855179 0.275674 -0.046234 -0.041077 4 H -0.010846 -0.004152 0.275674 0.657169 -0.006737 0.005166 5 H 0.003507 0.351013 -0.046234 -0.006737 0.613135 -0.034809 6 H -0.041645 0.426256 -0.041077 0.005166 -0.034809 0.542004 7 O 0.185011 -0.044310 0.011236 0.000099 -0.003490 0.001717 8 H -0.005457 -0.010409 0.004990 0.000043 0.005744 -0.000709 9 H 0.430569 -0.038612 -0.001478 -0.000862 0.007046 -0.008356 10 H 0.392529 -0.024021 -0.007244 0.003715 -0.010620 0.007327 7 8 9 10 1 C 0.185011 -0.005457 0.430569 0.392529 2 C -0.044310 -0.010409 -0.038612 -0.024021 3 S 0.011236 0.004990 -0.001478 -0.007244 4 H 0.000099 0.000043 -0.000862 0.003715 5 H -0.003490 0.005744 0.007046 -0.010620 6 H 0.001717 -0.000709 -0.008356 0.007327 7 O 8.113926 0.246700 -0.060557 -0.034920 8 H 0.246700 0.504911 0.011587 -0.012095 9 H -0.060557 0.011587 0.573939 -0.042816 10 H -0.034920 -0.012095 -0.042816 0.624358 Mulliken charges: 1 1 C -0.150298 2 C -0.101787 3 S -0.166828 4 H 0.080732 5 H 0.121445 6 H 0.144124 7 O -0.415412 8 H 0.254693 9 H 0.129541 10 H 0.103789 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.083033 2 C 0.163783 3 S -0.086096 7 O -0.160719 APT charges: 1 1 C 0.499874 2 C 0.126038 3 S -0.120248 4 H 0.016699 5 H -0.047230 6 H 0.000182 7 O -0.653376 8 H 0.247682 9 H -0.008807 10 H -0.060814 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.430252 2 C 0.078990 3 S -0.103549 7 O -0.405694 Electronic spatial extent (au): = 525.1855 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3266 Y= 0.1956 Z= 2.0035 Tot= 2.0393 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.5324 YY= -32.9906 ZZ= -30.6163 XY= 2.0859 XZ= 2.7220 YZ= -0.6957 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.1526 YY= 1.3892 ZZ= 3.7634 XY= 2.0859 XZ= 2.7220 YZ= -0.6957 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.9787 YYY= 1.0454 ZZZ= 2.2234 XYY= 4.4828 XXY= -0.1136 XXZ= 13.2447 XZZ= 5.2883 YZZ= 0.5200 YYZ= 0.9917 XYZ= 5.3033 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -577.9023 YYYY= -89.8058 ZZZZ= -56.2751 XXXY= 26.9048 XXXZ= 27.3499 YYYX= 1.6881 YYYZ= -1.8664 ZZZX= 1.6992 ZZZY= -1.3333 XXYY= -107.6913 XXZZ= -92.8218 YYZZ= -21.8875 XXYZ= 0.4691 YYXZ= -0.0042 ZZXY= 1.7910 N-N= 1.621512936430D+02 E-N=-1.634190379247D+03 KE= 5.521081330903D+02 Exact polarizability: 63.367 2.568 47.420 0.087 0.513 44.154 Approx polarizability: 81.662 6.175 68.459 -0.149 -1.160 67.905 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001874998 0.000262226 0.000146934 2 6 0.000511950 -0.000748876 -0.000156397 3 16 -0.000016245 -0.000042160 0.000061494 4 1 -0.000025499 -0.000011547 -0.000002897 5 1 0.000064609 -0.000101231 0.000004179 6 1 0.000136933 -0.000076066 -0.000008651 7 8 0.001442665 0.000596868 -0.000040837 8 1 0.000059269 0.000034654 0.000011234 9 1 -0.000142411 0.000068310 -0.000011788 10 1 -0.000156274 0.000017822 -0.000003270 ------------------------------------------------------------------- Cartesian Forces: Max 0.001874998 RMS 0.000482800 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 10 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.1346168679 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.13D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44377/Gau-3542029.chk" B after Tr= -0.000018 -0.000019 -0.000003 Rot= 1.000000 -0.000018 0.000001 0.000012 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=83432620. 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. SCF Done: E(RB3LYP) = -553.313239086 A.U. after 8 cycles NFock= 8 Conv=0.81D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.28340927D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404593. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.59D+01 1.77D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.90D+00 6.74D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 9.46D-02 4.89D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 2.99D-04 2.56D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 7.18D-07 9.85D-05. 19 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 7.07D-10 3.10D-06. 5 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 7.05D-13 1.20D-07. 2 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 7.26D-16 5.28D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 51.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85212 -19.13735 -10.23044 -10.21117 -7.93838 Alpha occ. eigenvalues -- -5.90227 -5.89884 -5.89214 -1.03596 -0.80650 Alpha occ. eigenvalues -- -0.70409 -0.62627 -0.52888 -0.48257 -0.44683 Alpha occ. eigenvalues -- -0.41979 -0.39607 -0.35470 -0.34017 -0.29727 Alpha occ. eigenvalues -- -0.24953 Alpha virt. eigenvalues -- -0.01797 0.00247 0.01817 0.02758 0.03227 Alpha virt. eigenvalues -- 0.05285 0.06672 0.07176 0.07297 0.07892 Alpha virt. eigenvalues -- 0.09837 0.10373 0.12089 0.13276 0.15423 Alpha virt. eigenvalues -- 0.15930 0.18250 0.18971 0.20710 0.22263 Alpha virt. eigenvalues -- 0.23032 0.25742 0.27188 0.27893 0.28585 Alpha virt. eigenvalues -- 0.31017 0.33224 0.33596 0.34991 0.38826 Alpha virt. eigenvalues -- 0.39331 0.41060 0.42805 0.45806 0.46574 Alpha virt. eigenvalues -- 0.50377 0.53103 0.56378 0.58065 0.60879 Alpha virt. eigenvalues -- 0.61636 0.64691 0.67311 0.69231 0.72923 Alpha virt. eigenvalues -- 0.77090 0.80797 0.82586 0.84861 0.89081 Alpha virt. eigenvalues -- 0.92292 0.96306 0.99189 1.05405 1.07642 Alpha virt. eigenvalues -- 1.09289 1.18292 1.20412 1.26139 1.26686 Alpha virt. eigenvalues -- 1.34625 1.37076 1.43665 1.46946 1.49634 Alpha virt. eigenvalues -- 1.52904 1.59646 1.66188 1.70474 1.71478 Alpha virt. eigenvalues -- 1.72609 1.77698 1.79881 1.89267 1.92683 Alpha virt. eigenvalues -- 1.99520 2.03424 2.04726 2.10345 2.14501 Alpha virt. eigenvalues -- 2.16763 2.18850 2.22121 2.25337 2.28330 Alpha virt. eigenvalues -- 2.28867 2.30627 2.35830 2.37874 2.40201 Alpha virt. eigenvalues -- 2.47122 2.51880 2.61057 2.67056 2.69754 Alpha virt. eigenvalues -- 2.77082 2.77926 2.80015 2.93296 3.12542 Alpha virt. eigenvalues -- 3.21883 3.25227 3.28530 3.34788 3.41644 Alpha virt. eigenvalues -- 3.44873 3.45986 3.48699 3.52733 3.57032 Alpha virt. eigenvalues -- 3.71645 3.90548 4.18580 4.21534 4.40800 Alpha virt. eigenvalues -- 5.04562 5.36333 5.74030 6.87002 6.95666 Alpha virt. eigenvalues -- 7.00793 7.14159 7.30794 7.90606 17.32568 Alpha virt. eigenvalues -- 17.37371 17.56023 23.86078 23.91830 49.92701 Alpha virt. eigenvalues -- 189.06342 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.016363 0.123770 0.057665 -0.010927 0.003831 -0.041916 2 C 0.123770 5.262092 0.057832 -0.003790 0.350770 0.426518 3 S 0.057665 0.057832 15.855100 0.275487 -0.046287 -0.041021 4 H -0.010927 -0.003790 0.275487 0.657043 -0.006754 0.005147 5 H 0.003831 0.350770 -0.046287 -0.006754 0.613314 -0.034824 6 H -0.041916 0.426518 -0.041021 0.005147 -0.034824 0.541946 7 O 0.185663 -0.043966 0.011342 0.000099 -0.003588 0.001626 8 H -0.005539 -0.009977 0.004966 0.000043 0.005717 -0.000717 9 H 0.430271 -0.038527 -0.001599 -0.000877 0.007136 -0.008515 10 H 0.391804 -0.023504 -0.007421 0.003738 -0.010780 0.007416 7 8 9 10 1 C 0.185663 -0.005539 0.430271 0.391804 2 C -0.043966 -0.009977 -0.038527 -0.023504 3 S 0.011342 0.004966 -0.001599 -0.007421 4 H 0.000099 0.000043 -0.000877 0.003738 5 H -0.003588 0.005717 0.007136 -0.010780 6 H 0.001626 -0.000717 -0.008515 0.007416 7 O 8.114058 0.246373 -0.059979 -0.034593 8 H 0.246373 0.505236 0.011438 -0.011857 9 H -0.059979 0.011438 0.573327 -0.042643 10 H -0.034593 -0.011857 -0.042643 0.623417 Mulliken charges: 1 1 C -0.150985 2 C -0.101217 3 S -0.166065 4 H 0.080791 5 H 0.121464 6 H 0.144339 7 O -0.417035 8 H 0.254317 9 H 0.129968 10 H 0.104423 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.083406 2 C 0.164586 3 S -0.085273 7 O -0.162719 APT charges: 1 1 C 0.496197 2 C 0.126503 3 S -0.119966 4 H 0.016810 5 H -0.046879 6 H 0.000567 7 O -0.651731 8 H 0.246528 9 H -0.008243 10 H -0.059787 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.428167 2 C 0.080192 3 S -0.103156 7 O -0.405203 Electronic spatial extent (au): = 525.2425 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2982 Y= 0.1915 Z= 2.0042 Tot= 2.0352 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.5861 YY= -32.9922 ZZ= -30.6099 XY= 2.0932 XZ= 2.7193 YZ= -0.6987 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.1901 YY= 1.4039 ZZ= 3.7861 XY= 2.0932 XZ= 2.7193 YZ= -0.6987 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.7349 YYY= 1.0377 ZZZ= 2.2248 XYY= 4.4664 XXY= -0.0914 XXZ= 13.2604 XZZ= 5.2739 YZZ= 0.5164 YYZ= 0.9991 XYZ= 5.3067 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -578.3887 YYYY= -89.6361 ZZZZ= -56.2533 XXXY= 26.8021 XXXZ= 27.3543 YYYX= 1.5539 YYYZ= -1.8678 ZZZX= 1.6953 ZZZY= -1.3251 XXYY= -107.7337 XXZZ= -92.8657 YYZZ= -21.8561 XXYZ= 0.4818 YYXZ= -0.0006 ZZXY= 1.7564 N-N= 1.621346168679D+02 E-N=-1.634154874321D+03 KE= 5.521059496235D+02 Exact polarizability: 63.459 2.606 47.372 0.081 0.509 44.149 Approx polarizability: 81.821 6.238 68.393 -0.169 -1.167 67.904 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001861779 -0.000287138 -0.000148591 2 6 -0.000522497 0.000762000 0.000157497 3 16 0.000015606 0.000041628 -0.000060499 4 1 0.000026171 0.000010388 0.000003355 5 1 -0.000065004 0.000101133 -0.000003236 6 1 -0.000137838 0.000076672 0.000009745 7 8 -0.001418185 -0.000583732 0.000039835 8 1 -0.000058585 -0.000034018 -0.000011965 9 1 0.000142190 -0.000068168 0.000010707 10 1 0.000156362 -0.000018764 0.000003153 ------------------------------------------------------------------- Cartesian Forces: Max 0.001861779 RMS 0.000479694 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 10 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.1809745901 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.13D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44377/Gau-3542029.chk" B after Tr= 0.000050 0.000022 0.000051 Rot= 1.000000 0.000189 -0.000009 0.000001 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=83432620. 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. SCF Done: E(RB3LYP) = -553.313238604 A.U. after 8 cycles NFock= 8 Conv=0.30D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.28638144D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404593. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.58D+01 1.77D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.89D+00 6.75D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 9.46D-02 4.87D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 2.99D-04 2.53D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 7.21D-07 9.95D-05. 19 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 7.05D-10 3.13D-06. 5 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 6.98D-13 1.16D-07. 2 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 7.10D-16 5.18D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 51.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85210 -19.13751 -10.23026 -10.21103 -7.93835 Alpha occ. eigenvalues -- -5.90223 -5.89882 -5.89211 -1.03726 -0.80623 Alpha occ. eigenvalues -- -0.70392 -0.62633 -0.52932 -0.48270 -0.44688 Alpha occ. eigenvalues -- -0.42036 -0.39552 -0.35476 -0.34033 -0.29719 Alpha occ. eigenvalues -- -0.24947 Alpha virt. eigenvalues -- -0.01808 0.00263 0.01805 0.02755 0.03227 Alpha virt. eigenvalues -- 0.05296 0.06673 0.07183 0.07299 0.07899 Alpha virt. eigenvalues -- 0.09854 0.10368 0.12095 0.13299 0.15416 Alpha virt. eigenvalues -- 0.15940 0.18286 0.19020 0.20776 0.22268 Alpha virt. eigenvalues -- 0.23023 0.25732 0.27182 0.27890 0.28592 Alpha virt. eigenvalues -- 0.31013 0.33234 0.33605 0.35018 0.38834 Alpha virt. eigenvalues -- 0.39314 0.41078 0.42784 0.45874 0.46604 Alpha virt. eigenvalues -- 0.50372 0.53093 0.56361 0.58079 0.60890 Alpha virt. eigenvalues -- 0.61645 0.64662 0.67328 0.69238 0.72952 Alpha virt. eigenvalues -- 0.77046 0.80784 0.82644 0.84844 0.89072 Alpha virt. eigenvalues -- 0.92262 0.96286 0.99148 1.05374 1.07590 Alpha virt. eigenvalues -- 1.09271 1.18320 1.20369 1.26170 1.26747 Alpha virt. eigenvalues -- 1.34754 1.37110 1.43661 1.46952 1.49643 Alpha virt. eigenvalues -- 1.52955 1.59702 1.66277 1.70511 1.71477 Alpha virt. eigenvalues -- 1.72610 1.77797 1.79952 1.89234 1.92755 Alpha virt. eigenvalues -- 1.99485 2.03436 2.04745 2.10350 2.14541 Alpha virt. eigenvalues -- 2.16848 2.18857 2.22135 2.25371 2.28366 Alpha virt. eigenvalues -- 2.28858 2.30622 2.35936 2.37929 2.40218 Alpha virt. eigenvalues -- 2.47156 2.52054 2.61033 2.67152 2.69777 Alpha virt. eigenvalues -- 2.77011 2.77939 2.80065 2.93340 3.12516 Alpha virt. eigenvalues -- 3.22021 3.25206 3.28550 3.34929 3.41620 Alpha virt. eigenvalues -- 3.44861 3.45952 3.48728 3.52823 3.57044 Alpha virt. eigenvalues -- 3.71753 3.90570 4.18556 4.21548 4.40566 Alpha virt. eigenvalues -- 5.04574 5.36760 5.74488 6.87023 6.95764 Alpha virt. eigenvalues -- 7.00932 7.14194 7.30748 7.90611 17.32570 Alpha virt. eigenvalues -- 17.37389 17.56018 23.86032 23.92082 49.92691 Alpha virt. eigenvalues -- 189.06339 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.013304 0.127648 0.057135 -0.010697 0.003261 -0.041924 2 C 0.127648 5.258541 0.059243 -0.004685 0.351220 0.426290 3 S 0.057135 0.059243 15.853571 0.275907 -0.046050 -0.041205 4 H -0.010697 -0.004685 0.275907 0.657279 -0.006733 0.005207 5 H 0.003261 0.351220 -0.046050 -0.006733 0.613259 -0.034813 6 H -0.041924 0.426290 -0.041205 0.005207 -0.034813 0.542457 7 O 0.185254 -0.044153 0.011167 0.000097 -0.003559 0.001647 8 H -0.005565 -0.010041 0.005012 0.000042 0.005791 -0.000718 9 H 0.429924 -0.038202 -0.001491 -0.000879 0.007106 -0.008485 10 H 0.392752 -0.024442 -0.007384 0.003773 -0.010746 0.007454 7 8 9 10 1 C 0.185254 -0.005565 0.429924 0.392752 2 C -0.044153 -0.010041 -0.038202 -0.024442 3 S 0.011167 0.005012 -0.001491 -0.007384 4 H 0.000097 0.000042 -0.000879 0.003773 5 H -0.003559 0.005791 0.007106 -0.010746 6 H 0.001647 -0.000718 -0.008485 0.007454 7 O 8.114243 0.246265 -0.060152 -0.035099 8 H 0.246265 0.505243 0.011539 -0.012089 9 H -0.060152 0.011539 0.573567 -0.042696 10 H -0.035099 -0.012089 -0.042696 0.624685 Mulliken charges: 1 1 C -0.151091 2 C -0.101419 3 S -0.165905 4 H 0.080689 5 H 0.121264 6 H 0.144089 7 O -0.415709 8 H 0.254521 9 H 0.129769 10 H 0.103793 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.082471 2 C 0.163934 3 S -0.085216 7 O -0.161189 APT charges: 1 1 C 0.497907 2 C 0.126223 3 S -0.119691 4 H 0.016829 5 H -0.047064 6 H -0.000065 7 O -0.652111 8 H 0.247189 9 H -0.008442 10 H -0.060774 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.428690 2 C 0.079094 3 S -0.102861 7 O -0.404922 Electronic spatial extent (au): = 525.0715 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3074 Y= 0.1944 Z= 2.0008 Tot= 2.0336 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.5631 YY= -33.0056 ZZ= -30.6062 XY= 2.0814 XZ= 2.7315 YZ= -0.6870 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.1715 YY= 1.3860 ZZ= 3.7854 XY= 2.0814 XZ= 2.7315 YZ= -0.6870 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.7684 YYY= 1.0393 ZZZ= 2.2220 XYY= 4.4677 XXY= -0.1083 XXZ= 13.2091 XZZ= 5.2842 YZZ= 0.5185 YYZ= 0.9903 XYZ= 5.3004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -578.1736 YYYY= -89.6503 ZZZZ= -56.2677 XXXY= 26.7253 XXXZ= 27.3390 YYYX= 1.6188 YYYZ= -1.8403 ZZZX= 1.6966 ZZZY= -1.3438 XXYY= -107.7082 XXZZ= -92.8099 YYZZ= -21.8658 XXYZ= 0.4767 YYXZ= -0.0046 ZZXY= 1.7702 N-N= 1.621809745901D+02 E-N=-1.634249114227D+03 KE= 5.521108153078D+02 Exact polarizability: 63.387 2.580 47.371 0.103 0.511 44.151 Approx polarizability: 81.729 6.185 68.380 -0.108 -1.160 67.926 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000144836 -0.001088596 0.000708705 2 6 -0.000294004 0.000876871 -0.000870602 3 16 0.000420183 -0.000073931 0.000486390 4 1 -0.000309400 -0.000118597 -0.000051195 5 1 -0.000159382 -0.000105040 0.000053598 6 1 0.000043988 0.000219160 0.000053251 7 8 0.000205958 0.000368072 -0.000128352 8 1 0.000225467 0.000070587 -0.000083744 9 1 0.000155469 0.000098148 -0.000073612 10 1 -0.000143441 -0.000246672 -0.000094439 ------------------------------------------------------------------- Cartesian Forces: Max 0.001088596 RMS 0.000379976 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 11 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.1045119914 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.15D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44377/Gau-3542029.chk" B after Tr= -0.000050 -0.000022 -0.000051 Rot= 1.000000 -0.000189 0.000009 -0.000001 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=83432620. 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. SCF Done: E(RB3LYP) = -553.313238625 A.U. after 8 cycles NFock= 8 Conv=0.28D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.28344063D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404593. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.58D+01 1.77D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.87D+00 6.75D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 9.39D-02 4.95D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 2.97D-04 2.58D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 7.18D-07 9.86D-05. 19 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 7.07D-10 3.18D-06. 5 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 7.03D-13 1.20D-07. 2 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 7.25D-16 5.32D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 51.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85188 -19.13739 -10.23063 -10.21130 -7.93815 Alpha occ. eigenvalues -- -5.90204 -5.89860 -5.89191 -1.03653 -0.80595 Alpha occ. eigenvalues -- -0.70375 -0.62650 -0.52906 -0.48231 -0.44675 Alpha occ. eigenvalues -- -0.41993 -0.39633 -0.35446 -0.33991 -0.29721 Alpha occ. eigenvalues -- -0.24923 Alpha virt. eigenvalues -- -0.01780 0.00251 0.01825 0.02772 0.03233 Alpha virt. eigenvalues -- 0.05287 0.06673 0.07179 0.07305 0.07907 Alpha virt. eigenvalues -- 0.09828 0.10371 0.12089 0.13259 0.15438 Alpha virt. eigenvalues -- 0.15921 0.18235 0.19007 0.20726 0.22246 Alpha virt. eigenvalues -- 0.22987 0.25736 0.27169 0.27897 0.28582 Alpha virt. eigenvalues -- 0.31031 0.33224 0.33599 0.34992 0.38842 Alpha virt. eigenvalues -- 0.39353 0.41081 0.42835 0.45828 0.46566 Alpha virt. eigenvalues -- 0.50301 0.53068 0.56413 0.58069 0.60886 Alpha virt. eigenvalues -- 0.61633 0.64760 0.67312 0.69234 0.72919 Alpha virt. eigenvalues -- 0.77117 0.80837 0.82511 0.84867 0.89094 Alpha virt. eigenvalues -- 0.92267 0.96297 0.99118 1.05492 1.07583 Alpha virt. eigenvalues -- 1.09269 1.18250 1.20402 1.26064 1.26606 Alpha virt. eigenvalues -- 1.34576 1.37035 1.43703 1.46971 1.49685 Alpha virt. eigenvalues -- 1.52887 1.59618 1.66173 1.70553 1.71449 Alpha virt. eigenvalues -- 1.72527 1.77693 1.79840 1.89270 1.92621 Alpha virt. eigenvalues -- 1.99544 2.03459 2.04770 2.10412 2.14492 Alpha virt. eigenvalues -- 2.16789 2.18910 2.22173 2.25410 2.28321 Alpha virt. eigenvalues -- 2.28967 2.30666 2.35815 2.37847 2.40256 Alpha virt. eigenvalues -- 2.47091 2.51782 2.61073 2.66967 2.69764 Alpha virt. eigenvalues -- 2.76877 2.77975 2.79943 2.93240 3.12226 Alpha virt. eigenvalues -- 3.21866 3.24922 3.28906 3.34972 3.41778 Alpha virt. eigenvalues -- 3.44832 3.45893 3.48585 3.52727 3.56913 Alpha virt. eigenvalues -- 3.71618 3.90431 4.18479 4.21540 4.39957 Alpha virt. eigenvalues -- 5.04566 5.36374 5.74400 6.87045 6.95588 Alpha virt. eigenvalues -- 7.00798 7.14308 7.30738 7.90596 17.32591 Alpha virt. eigenvalues -- 17.37379 17.56039 23.85842 23.91950 49.92691 Alpha virt. eigenvalues -- 189.06336 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.012271 0.126027 0.058050 -0.011075 0.004067 -0.041637 2 C 0.126027 5.261393 0.056865 -0.003263 0.350575 0.426480 3 S 0.058050 0.056865 15.856705 0.275254 -0.046475 -0.040894 4 H -0.011075 -0.003263 0.275254 0.656931 -0.006759 0.005107 5 H 0.004067 0.350575 -0.046475 -0.006759 0.613189 -0.034819 6 H -0.041637 0.426480 -0.040894 0.005107 -0.034819 0.541496 7 O 0.185415 -0.044122 0.011412 0.000100 -0.003520 0.001696 8 H -0.005433 -0.010343 0.004945 0.000044 0.005671 -0.000708 9 H 0.430911 -0.038932 -0.001588 -0.000860 0.007075 -0.008386 10 H 0.391583 -0.023091 -0.007280 0.003680 -0.010653 0.007290 7 8 9 10 1 C 0.185415 -0.005433 0.430911 0.391583 2 C -0.044122 -0.010343 -0.038932 -0.023091 3 S 0.011412 0.004945 -0.001588 -0.007280 4 H 0.000100 0.000044 -0.000860 0.003680 5 H -0.003520 0.005671 0.007075 -0.010653 6 H 0.001696 -0.000708 -0.008386 0.007290 7 O 8.113764 0.246809 -0.060382 -0.034416 8 H 0.246809 0.504902 0.011486 -0.011864 9 H -0.060382 0.011486 0.573692 -0.042760 10 H -0.034416 -0.011864 -0.042760 0.623089 Mulliken charges: 1 1 C -0.150179 2 C -0.101588 3 S -0.166995 4 H 0.080839 5 H 0.121649 6 H 0.144375 7 O -0.416758 8 H 0.254490 9 H 0.129744 10 H 0.104422 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.083987 2 C 0.164436 3 S -0.086155 7 O -0.162268 APT charges: 1 1 C 0.498116 2 C 0.126332 3 S -0.120522 4 H 0.016684 5 H -0.047041 6 H 0.000815 7 O -0.652976 8 H 0.247018 9 H -0.008602 10 H -0.059824 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.429690 2 C 0.080106 3 S -0.103838 7 O -0.405958 Electronic spatial extent (au): = 525.3568 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3173 Y= 0.1927 Z= 2.0068 Tot= 2.0409 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.5555 YY= -32.9771 ZZ= -30.6202 XY= 2.0977 XZ= 2.7097 YZ= -0.7074 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.1712 YY= 1.4071 ZZ= 3.7641 XY= 2.0977 XZ= 2.7097 YZ= -0.7074 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.9447 YYY= 1.0438 ZZZ= 2.2262 XYY= 4.4815 XXY= -0.0967 XXZ= 13.2959 XZZ= 5.2780 YZZ= 0.5180 YYZ= 1.0004 XYZ= 5.3095 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -578.1170 YYYY= -89.7915 ZZZZ= -56.2612 XXXY= 26.9820 XXXZ= 27.3650 YYYX= 1.6231 YYYZ= -1.8939 ZZZX= 1.6979 ZZZY= -1.3145 XXYY= -107.7170 XXZZ= -92.8779 YYZZ= -21.8780 XXYZ= 0.4742 YYXZ= -0.0002 ZZXY= 1.7771 N-N= 1.621045119914D+02 E-N=-1.634095196767D+03 KE= 5.521031263639D+02 Exact polarizability: 63.438 2.594 47.421 0.066 0.511 44.153 Approx polarizability: 81.752 6.229 68.473 -0.210 -1.167 67.885 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000144073 0.001079267 -0.000711142 2 6 0.000292435 -0.000869745 0.000872614 3 16 -0.000421829 0.000070327 -0.000482148 4 1 0.000309350 0.000119355 0.000048472 5 1 0.000159189 0.000102805 -0.000056881 6 1 -0.000045203 -0.000218996 -0.000050462 7 8 -0.000200803 -0.000361857 0.000132995 8 1 -0.000225390 -0.000072939 0.000077441 9 1 -0.000155154 -0.000095253 0.000078141 10 1 0.000143331 0.000247037 0.000090970 ------------------------------------------------------------------- Cartesian Forces: Max 0.001079267 RMS 0.000378340 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 11 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.1348390347 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.14D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44377/Gau-3542029.chk" B after Tr= 0.000226 0.000035 -0.000038 Rot= 1.000000 0.000052 -0.000029 0.000002 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=83432620. 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. SCF Done: E(RB3LYP) = -553.313237526 A.U. after 8 cycles NFock= 8 Conv=0.69D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.28380265D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404593. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.58D+01 1.78D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.88D+00 6.74D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 9.48D-02 4.92D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 3.00D-04 2.54D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 7.24D-07 9.98D-05. 19 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 7.10D-10 3.16D-06. 5 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 7.02D-13 1.19D-07. 2 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 7.18D-16 5.27D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 51.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85204 -19.13732 -10.23045 -10.21112 -7.93831 Alpha occ. eigenvalues -- -5.90219 -5.89877 -5.89206 -1.03663 -0.80606 Alpha occ. eigenvalues -- -0.70389 -0.62646 -0.52925 -0.48255 -0.44648 Alpha occ. eigenvalues -- -0.41990 -0.39568 -0.35466 -0.34012 -0.29722 Alpha occ. eigenvalues -- -0.24938 Alpha virt. eigenvalues -- -0.01797 0.00263 0.01812 0.02759 0.03231 Alpha virt. eigenvalues -- 0.05291 0.06674 0.07184 0.07301 0.07908 Alpha virt. eigenvalues -- 0.09855 0.10365 0.12093 0.13291 0.15427 Alpha virt. eigenvalues -- 0.15937 0.18245 0.19019 0.20750 0.22243 Alpha virt. eigenvalues -- 0.23013 0.25724 0.27176 0.27904 0.28586 Alpha virt. eigenvalues -- 0.31011 0.33220 0.33592 0.35018 0.38831 Alpha virt. eigenvalues -- 0.39354 0.41078 0.42829 0.45850 0.46583 Alpha virt. eigenvalues -- 0.50341 0.53077 0.56386 0.58083 0.60918 Alpha virt. eigenvalues -- 0.61651 0.64757 0.67304 0.69240 0.72961 Alpha virt. eigenvalues -- 0.77074 0.80768 0.82583 0.84878 0.89115 Alpha virt. eigenvalues -- 0.92276 0.96273 0.99165 1.05424 1.07602 Alpha virt. eigenvalues -- 1.09273 1.18277 1.20446 1.26145 1.26646 Alpha virt. eigenvalues -- 1.34664 1.37022 1.43669 1.46965 1.49670 Alpha virt. eigenvalues -- 1.52971 1.59691 1.66177 1.70563 1.71417 Alpha virt. eigenvalues -- 1.72585 1.77668 1.79865 1.89207 1.92594 Alpha virt. eigenvalues -- 1.99613 2.03455 2.04699 2.10345 2.14447 Alpha virt. eigenvalues -- 2.16872 2.18946 2.22111 2.25391 2.28350 Alpha virt. eigenvalues -- 2.28928 2.30669 2.35846 2.37817 2.40209 Alpha virt. eigenvalues -- 2.47083 2.51853 2.61058 2.67014 2.69769 Alpha virt. eigenvalues -- 2.76929 2.77962 2.79951 2.93343 3.12346 Alpha virt. eigenvalues -- 3.22005 3.25117 3.28667 3.35040 3.41781 Alpha virt. eigenvalues -- 3.44887 3.45818 3.48663 3.52826 3.56975 Alpha virt. eigenvalues -- 3.71668 3.90450 4.18531 4.21564 4.40261 Alpha virt. eigenvalues -- 5.04560 5.36372 5.74588 6.87072 6.95560 Alpha virt. eigenvalues -- 7.00835 7.14423 7.30740 7.90629 17.32568 Alpha virt. eigenvalues -- 17.37390 17.56015 23.85917 23.91997 49.92693 Alpha virt. eigenvalues -- 189.06361 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.009888 0.129108 0.057098 -0.010919 0.003286 -0.041812 2 C 0.129108 5.258852 0.057726 -0.004393 0.350418 0.426380 3 S 0.057098 0.057726 15.854645 0.275865 -0.045439 -0.041230 4 H -0.010919 -0.004393 0.275865 0.657238 -0.006723 0.005195 5 H 0.003286 0.350418 -0.045439 -0.006723 0.613542 -0.034759 6 H -0.041812 0.426380 -0.041230 0.005195 -0.034759 0.542314 7 O 0.185407 -0.043728 0.011391 0.000097 -0.003440 0.001644 8 H -0.005203 -0.010711 0.005004 0.000044 0.005756 -0.000690 9 H 0.430907 -0.038827 -0.001404 -0.000862 0.007089 -0.008393 10 H 0.391657 -0.023791 -0.007232 0.003768 -0.010679 0.007381 7 8 9 10 1 C 0.185407 -0.005203 0.430907 0.391657 2 C -0.043728 -0.010711 -0.038827 -0.023791 3 S 0.011391 0.005004 -0.001404 -0.007232 4 H 0.000097 0.000044 -0.000862 0.003768 5 H -0.003440 0.005756 0.007089 -0.010679 6 H 0.001644 -0.000690 -0.008393 0.007381 7 O 8.113727 0.246958 -0.060521 -0.034663 8 H 0.246958 0.504689 0.011491 -0.011861 9 H -0.060521 0.011491 0.573705 -0.042759 10 H -0.034663 -0.011861 -0.042759 0.624141 Mulliken charges: 1 1 C -0.149417 2 C -0.101034 3 S -0.166424 4 H 0.080690 5 H 0.120949 6 H 0.143969 7 O -0.416872 8 H 0.254523 9 H 0.129577 10 H 0.104040 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084199 2 C 0.163883 3 S -0.085734 7 O -0.162349 APT charges: 1 1 C 0.498538 2 C 0.126779 3 S -0.119940 4 H 0.016786 5 H -0.047198 6 H 0.000054 7 O -0.653213 8 H 0.247167 9 H -0.008553 10 H -0.060421 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.429564 2 C 0.079635 3 S -0.103153 7 O -0.406046 Electronic spatial extent (au): = 525.2404 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3157 Y= 0.1946 Z= 2.0008 Tot= 2.0348 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.5228 YY= -32.9910 ZZ= -30.6194 XY= 2.0992 XZ= 2.7373 YZ= -0.6938 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.1451 YY= 1.3867 ZZ= 3.7584 XY= 2.0992 XZ= 2.7373 YZ= -0.6938 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.9628 YYY= 1.0383 ZZZ= 2.2135 XYY= 4.4807 XXY= -0.0598 XXZ= 13.2465 XZZ= 5.2653 YZZ= 0.5143 YYZ= 0.9913 XYZ= 5.3194 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -577.6686 YYYY= -89.7349 ZZZZ= -56.2714 XXXY= 26.9753 XXXZ= 27.5056 YYYX= 1.6246 YYYZ= -1.8654 ZZZX= 1.6831 ZZZY= -1.3360 XXYY= -107.6943 XXZZ= -92.8598 YYZZ= -21.8773 XXYZ= 0.5221 YYXZ= 0.0107 ZZXY= 1.7709 N-N= 1.621348390347D+02 E-N=-1.634156820773D+03 KE= 5.521058615443D+02 Exact polarizability: 63.429 2.594 47.397 0.103 0.517 44.154 Approx polarizability: 81.759 6.219 68.428 -0.103 -1.157 67.910 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000247707 0.000208500 -0.000048164 2 6 0.000274063 -0.000011935 -0.000487607 3 16 0.000248686 0.000043536 0.000529338 4 1 -0.000226756 -0.000091601 -0.000035465 5 1 -0.000554129 -0.000005477 0.000008863 6 1 0.000312624 0.000009555 -0.000000312 7 8 0.000199833 -0.000083602 -0.000141741 8 1 -0.000408710 -0.000125057 0.000136835 9 1 -0.000347049 0.000045554 0.000025980 10 1 0.000253732 0.000010526 0.000012272 ------------------------------------------------------------------- Cartesian Forces: Max 0.000554129 RMS 0.000237095 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 12 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.1505772328 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.14D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44377/Gau-3542029.chk" B after Tr= -0.000226 -0.000035 0.000038 Rot= 1.000000 -0.000052 0.000029 -0.000002 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=83432620. 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. SCF Done: E(RB3LYP) = -553.313237512 A.U. after 8 cycles NFock= 8 Conv=0.70D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.28646433D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404593. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.58D+01 1.76D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.88D+00 6.75D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 9.37D-02 4.90D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 2.96D-04 2.57D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 7.15D-07 9.83D-05. 19 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 7.03D-10 3.15D-06. 5 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 6.99D-13 1.17D-07. 2 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 7.17D-16 5.25D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 51.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85193 -19.13757 -10.23045 -10.21121 -7.93820 Alpha occ. eigenvalues -- -5.90209 -5.89866 -5.89196 -1.03716 -0.80612 Alpha occ. eigenvalues -- -0.70378 -0.62637 -0.52912 -0.48246 -0.44716 Alpha occ. eigenvalues -- -0.42039 -0.39616 -0.35457 -0.34011 -0.29718 Alpha occ. eigenvalues -- -0.24932 Alpha virt. eigenvalues -- -0.01790 0.00251 0.01819 0.02768 0.03230 Alpha virt. eigenvalues -- 0.05292 0.06672 0.07178 0.07303 0.07899 Alpha virt. eigenvalues -- 0.09827 0.10374 0.12090 0.13267 0.15427 Alpha virt. eigenvalues -- 0.15923 0.18276 0.19009 0.20753 0.22270 Alpha virt. eigenvalues -- 0.22996 0.25744 0.27175 0.27883 0.28588 Alpha virt. eigenvalues -- 0.31033 0.33237 0.33611 0.34992 0.38846 Alpha virt. eigenvalues -- 0.39313 0.41082 0.42789 0.45852 0.46588 Alpha virt. eigenvalues -- 0.50331 0.53083 0.56389 0.58065 0.60857 Alpha virt. eigenvalues -- 0.61627 0.64664 0.67336 0.69231 0.72909 Alpha virt. eigenvalues -- 0.77089 0.80854 0.82570 0.84834 0.89054 Alpha virt. eigenvalues -- 0.92252 0.96310 0.99100 1.05441 1.07572 Alpha virt. eigenvalues -- 1.09269 1.18292 1.20327 1.26090 1.26708 Alpha virt. eigenvalues -- 1.34668 1.37125 1.43694 1.46958 1.49657 Alpha virt. eigenvalues -- 1.52870 1.59628 1.66274 1.70492 1.71511 Alpha virt. eigenvalues -- 1.72554 1.77821 1.79931 1.89296 1.92781 Alpha virt. eigenvalues -- 1.99410 2.03434 2.04819 2.10424 2.14587 Alpha virt. eigenvalues -- 2.16765 2.18822 2.22198 2.25391 2.28336 Alpha virt. eigenvalues -- 2.28897 2.30617 2.35904 2.37960 2.40262 Alpha virt. eigenvalues -- 2.47163 2.51974 2.61048 2.67107 2.69771 Alpha virt. eigenvalues -- 2.76959 2.77953 2.80056 2.93237 3.12394 Alpha virt. eigenvalues -- 3.21879 3.25010 3.28790 3.34855 3.41620 Alpha virt. eigenvalues -- 3.44813 3.46025 3.48657 3.52722 3.56980 Alpha virt. eigenvalues -- 3.71701 3.90551 4.18503 4.21521 4.40262 Alpha virt. eigenvalues -- 5.04580 5.36761 5.74296 6.86996 6.95791 Alpha virt. eigenvalues -- 7.00895 7.14080 7.30747 7.90578 17.32593 Alpha virt. eigenvalues -- 17.37378 17.56042 23.85956 23.92033 49.92687 Alpha virt. eigenvalues -- 189.06315 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.015686 0.124600 0.058069 -0.010853 0.004035 -0.041748 2 C 0.124600 5.261069 0.058384 -0.003553 0.351378 0.426387 3 S 0.058069 0.058384 15.855633 0.275296 -0.047089 -0.040868 4 H -0.010853 -0.003553 0.275296 0.656971 -0.006769 0.005119 5 H 0.004035 0.351378 -0.047089 -0.006769 0.612911 -0.034872 6 H -0.041748 0.426387 -0.040868 0.005119 -0.034872 0.541640 7 O 0.185272 -0.044563 0.011190 0.000101 -0.003636 0.001701 8 H -0.005796 -0.009675 0.004953 0.000042 0.005706 -0.000736 9 H 0.429923 -0.038313 -0.001673 -0.000877 0.007094 -0.008477 10 H 0.392679 -0.023743 -0.007430 0.003686 -0.010720 0.007362 7 8 9 10 1 C 0.185272 -0.005796 0.429923 0.392679 2 C -0.044563 -0.009675 -0.038313 -0.023743 3 S 0.011190 0.004953 -0.001673 -0.007430 4 H 0.000101 0.000042 -0.000877 0.003686 5 H -0.003636 0.005706 0.007094 -0.010720 6 H 0.001701 -0.000736 -0.008477 0.007362 7 O 8.114283 0.246116 -0.060014 -0.034848 8 H 0.246116 0.505454 0.011535 -0.012092 9 H -0.060014 0.011535 0.573562 -0.042698 10 H -0.034848 -0.012092 -0.042698 0.623628 Mulliken charges: 1 1 C -0.151866 2 C -0.101970 3 S -0.166464 4 H 0.080837 5 H 0.121964 6 H 0.144493 7 O -0.415601 8 H 0.254494 9 H 0.129937 10 H 0.104176 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.082248 2 C 0.164487 3 S -0.085627 7 O -0.161108 APT charges: 1 1 C 0.497484 2 C 0.125772 3 S -0.120274 4 H 0.016726 5 H -0.046902 6 H 0.000698 7 O -0.651878 8 H 0.247042 9 H -0.008495 10 H -0.060174 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.428816 2 C 0.079568 3 S -0.103548 7 O -0.404836 Electronic spatial extent (au): = 525.1881 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3090 Y= 0.1925 Z= 2.0069 Tot= 2.0396 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.5957 YY= -32.9919 ZZ= -30.6071 XY= 2.0798 XZ= 2.7039 YZ= -0.7007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.1974 YY= 1.4063 ZZ= 3.7911 XY= 2.0798 XZ= 2.7039 YZ= -0.7007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.7509 YYY= 1.0445 ZZZ= 2.2346 XYY= 4.4683 XXY= -0.1452 XXZ= 13.2583 XZZ= 5.2967 YZZ= 0.5220 YYZ= 0.9994 XYZ= 5.2904 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -578.6204 YYYY= -89.7077 ZZZZ= -56.2577 XXXY= 26.7322 XXXZ= 27.1979 YYYX= 1.6172 YYYZ= -1.8691 ZZZX= 1.7112 ZZZY= -1.3226 XXYY= -107.7307 XXZZ= -92.8283 YYZZ= -21.8667 XXYZ= 0.4287 YYXZ= -0.0155 ZZXY= 1.7763 N-N= 1.621505772328D+02 E-N=-1.634187304417D+03 KE= 5.521080247163D+02 Exact polarizability: 63.396 2.581 47.395 0.065 0.506 44.150 Approx polarizability: 81.724 6.195 68.425 -0.215 -1.169 67.900 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000251575 -0.000216495 0.000042559 2 6 -0.000270753 0.000024739 0.000498117 3 16 -0.000251825 -0.000047375 -0.000527514 4 1 0.000227092 0.000090936 0.000034704 5 1 0.000553756 -0.000001681 -0.000021214 6 1 -0.000313067 -0.000010463 0.000004829 7 8 -0.000194267 0.000094821 0.000160348 8 1 0.000407014 0.000118263 -0.000155330 9 1 0.000347167 -0.000042809 -0.000021347 10 1 -0.000253541 -0.000009937 -0.000015151 ------------------------------------------------------------------- Cartesian Forces: Max 0.000553756 RMS 0.000238598 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 12 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.1442163948 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.15D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44377/Gau-3542029.chk" B after Tr= 0.000314 -0.000027 -0.000007 Rot= 1.000000 0.000025 0.000007 0.000020 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=83432620. 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. SCF Done: E(RB3LYP) = -553.313235688 A.U. after 8 cycles NFock= 8 Conv=0.41D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.28415863D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404593. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.57D+01 1.77D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.83D+00 6.75D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 9.38D-02 4.95D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 2.96D-04 2.55D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 7.12D-07 9.84D-05. 19 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 7.03D-10 3.18D-06. 5 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 6.99D-13 1.18D-07. 2 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 7.20D-16 5.28D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 51.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85215 -19.13735 -10.23030 -10.21116 -7.93841 Alpha occ. eigenvalues -- -5.90230 -5.89886 -5.89217 -1.03686 -0.80607 Alpha occ. eigenvalues -- -0.70387 -0.62647 -0.52903 -0.48243 -0.44663 Alpha occ. eigenvalues -- -0.42004 -0.39629 -0.35453 -0.34010 -0.29711 Alpha occ. eigenvalues -- -0.24940 Alpha virt. eigenvalues -- -0.01787 0.00255 0.01824 0.02767 0.03229 Alpha virt. eigenvalues -- 0.05293 0.06675 0.07185 0.07305 0.07907 Alpha virt. eigenvalues -- 0.09832 0.10361 0.12102 0.13276 0.15424 Alpha virt. eigenvalues -- 0.15925 0.18268 0.19006 0.20759 0.22249 Alpha virt. eigenvalues -- 0.22979 0.25733 0.27172 0.27887 0.28599 Alpha virt. eigenvalues -- 0.31026 0.33235 0.33599 0.34991 0.38832 Alpha virt. eigenvalues -- 0.39341 0.41086 0.42828 0.45844 0.46618 Alpha virt. eigenvalues -- 0.50342 0.53082 0.56406 0.58103 0.60877 Alpha virt. eigenvalues -- 0.61645 0.64720 0.67307 0.69219 0.72920 Alpha virt. eigenvalues -- 0.77089 0.80620 0.82575 0.84886 0.89100 Alpha virt. eigenvalues -- 0.92341 0.96295 0.99146 1.05424 1.07625 Alpha virt. eigenvalues -- 1.09253 1.18305 1.20395 1.26120 1.26662 Alpha virt. eigenvalues -- 1.34633 1.37117 1.43699 1.46943 1.49589 Alpha virt. eigenvalues -- 1.52882 1.59582 1.66212 1.70459 1.71440 Alpha virt. eigenvalues -- 1.72653 1.77740 1.79947 1.89329 1.92723 Alpha virt. eigenvalues -- 1.99426 2.03257 2.04821 2.10325 2.14553 Alpha virt. eigenvalues -- 2.16846 2.18887 2.22118 2.25278 2.28373 Alpha virt. eigenvalues -- 2.28827 2.30624 2.35826 2.37856 2.40208 Alpha virt. eigenvalues -- 2.47185 2.51924 2.60865 2.67090 2.69752 Alpha virt. eigenvalues -- 2.76930 2.77909 2.80004 2.93328 3.12404 Alpha virt. eigenvalues -- 3.22008 3.25189 3.28860 3.34965 3.41921 Alpha virt. eigenvalues -- 3.44738 3.45781 3.48881 3.52792 3.56998 Alpha virt. eigenvalues -- 3.71616 3.90470 4.18530 4.21637 4.40102 Alpha virt. eigenvalues -- 5.04596 5.36555 5.74518 6.87052 6.95673 Alpha virt. eigenvalues -- 7.00883 7.14285 7.30759 7.90644 17.32560 Alpha virt. eigenvalues -- 17.37360 17.56002 23.85921 23.92021 49.92705 Alpha virt. eigenvalues -- 189.06381 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.012625 0.126864 0.057381 -0.010868 0.003387 -0.042460 2 C 0.126864 5.258909 0.058667 -0.003917 0.351018 0.426534 3 S 0.057381 0.058667 15.853562 0.275596 -0.046003 -0.040449 4 H -0.010868 -0.003917 0.275596 0.656861 -0.006708 0.005111 5 H 0.003387 0.351018 -0.046003 -0.006708 0.613758 -0.034995 6 H -0.042460 0.426534 -0.040449 0.005111 -0.034995 0.541988 7 O 0.185419 -0.044014 0.011264 0.000098 -0.003487 0.001727 8 H -0.005564 -0.010132 0.004964 0.000043 0.005752 -0.000740 9 H 0.430328 -0.038270 -0.001528 -0.000864 0.007095 -0.008490 10 H 0.392304 -0.023850 -0.007236 0.003705 -0.010744 0.007417 7 8 9 10 1 C 0.185419 -0.005564 0.430328 0.392304 2 C -0.044014 -0.010132 -0.038270 -0.023850 3 S 0.011264 0.004964 -0.001528 -0.007236 4 H 0.000098 0.000043 -0.000864 0.003705 5 H -0.003487 0.005752 0.007095 -0.010744 6 H 0.001727 -0.000740 -0.008490 0.007417 7 O 8.114466 0.246599 -0.060387 -0.034927 8 H 0.246599 0.505089 0.011522 -0.012032 9 H -0.060387 0.011522 0.573722 -0.042753 10 H -0.034927 -0.012032 -0.042753 0.624266 Mulliken charges: 1 1 C -0.149416 2 C -0.101809 3 S -0.166219 4 H 0.080943 5 H 0.120928 6 H 0.144357 7 O -0.416756 8 H 0.254498 9 H 0.129624 10 H 0.103850 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084058 2 C 0.163476 3 S -0.085276 7 O -0.162258 APT charges: 1 1 C 0.498305 2 C 0.125531 3 S -0.118846 4 H 0.016984 5 H -0.047393 6 H 0.000518 7 O -0.652737 8 H 0.247043 9 H -0.008742 10 H -0.060664 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.428900 2 C 0.078656 3 S -0.101862 7 O -0.405694 Electronic spatial extent (au): = 525.2382 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3105 Y= 0.1918 Z= 2.0039 Tot= 2.0369 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.5396 YY= -32.9943 ZZ= -30.6158 XY= 2.1083 XZ= 2.7133 YZ= -0.6961 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.1564 YY= 1.3889 ZZ= 3.7674 XY= 2.1083 XZ= 2.7133 YZ= -0.6961 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.8178 YYY= 1.0311 ZZZ= 2.2253 XYY= 4.4733 XXY= -0.1198 XXZ= 13.2694 XZZ= 5.2762 YZZ= 0.5122 YYZ= 0.9942 XYZ= 5.3047 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -578.0567 YYYY= -89.7381 ZZZZ= -56.2665 XXXY= 26.8848 XXXZ= 27.3661 YYYX= 1.6377 YYYZ= -1.8635 ZZZX= 1.7007 ZZZY= -1.3349 XXYY= -107.6855 XXZZ= -92.8314 YYZZ= -21.8758 XXYZ= 0.4733 YYXZ= -0.0115 ZZXY= 1.7867 N-N= 1.621442163948D+02 E-N=-1.634174158639D+03 KE= 5.521065320171D+02 Exact polarizability: 63.386 2.593 47.400 0.078 0.511 44.156 Approx polarizability: 81.665 6.214 68.428 -0.178 -1.158 67.899 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000088365 -0.000428786 0.000421550 2 6 0.001524638 -0.000312887 -0.000022698 3 16 -0.000131755 0.000302641 -0.000254028 4 1 0.000178597 0.000060045 0.000021116 5 1 -0.000429516 0.000009794 0.000021914 6 1 -0.000850163 0.000073841 -0.000003958 7 8 0.000139365 0.000313449 -0.000188129 8 1 -0.000080717 -0.000024754 0.000031115 9 1 -0.000194324 0.000075833 -0.000004831 10 1 -0.000244489 -0.000069175 -0.000022050 ------------------------------------------------------------------- Cartesian Forces: Max 0.001524638 RMS 0.000373487 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 13 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.1412517727 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.14D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44377/Gau-3542029.chk" B after Tr= -0.000314 0.000027 0.000007 Rot= 1.000000 -0.000025 -0.000007 -0.000020 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=83432620. 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. SCF Done: E(RB3LYP) = -553.313235701 A.U. after 8 cycles NFock= 8 Conv=0.42D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.28527024D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404593. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.59D+01 1.77D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.93D+00 6.75D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 9.48D-02 4.87D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 3.00D-04 2.56D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 7.27D-07 1.00D-04. 19 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 7.10D-10 3.12D-06. 5 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 7.02D-13 1.18D-07. 2 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 7.15D-16 5.23D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 51.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85183 -19.13755 -10.23060 -10.21117 -7.93810 Alpha occ. eigenvalues -- -5.90198 -5.89856 -5.89186 -1.03693 -0.80611 Alpha occ. eigenvalues -- -0.70380 -0.62636 -0.52935 -0.48258 -0.44702 Alpha occ. eigenvalues -- -0.42026 -0.39555 -0.35469 -0.34014 -0.29730 Alpha occ. eigenvalues -- -0.24930 Alpha virt. eigenvalues -- -0.01800 0.00259 0.01807 0.02760 0.03231 Alpha virt. eigenvalues -- 0.05290 0.06671 0.07177 0.07299 0.07901 Alpha virt. eigenvalues -- 0.09850 0.10378 0.12081 0.13281 0.15426 Alpha virt. eigenvalues -- 0.15940 0.18254 0.19022 0.20743 0.22263 Alpha virt. eigenvalues -- 0.23032 0.25735 0.27178 0.27899 0.28577 Alpha virt. eigenvalues -- 0.31018 0.33222 0.33604 0.35019 0.38845 Alpha virt. eigenvalues -- 0.39325 0.41074 0.42790 0.45857 0.46553 Alpha virt. eigenvalues -- 0.50330 0.53079 0.56367 0.58044 0.60899 Alpha virt. eigenvalues -- 0.61633 0.64700 0.67332 0.69253 0.72947 Alpha virt. eigenvalues -- 0.77074 0.81000 0.82580 0.84824 0.89065 Alpha virt. eigenvalues -- 0.92191 0.96289 0.99120 1.05442 1.07548 Alpha virt. eigenvalues -- 1.09289 1.18264 1.20376 1.26114 1.26692 Alpha virt. eigenvalues -- 1.34697 1.37032 1.43665 1.46979 1.49741 Alpha virt. eigenvalues -- 1.52958 1.59738 1.66239 1.70602 1.71487 Alpha virt. eigenvalues -- 1.72485 1.77751 1.79845 1.89173 1.92653 Alpha virt. eigenvalues -- 1.99586 2.03634 2.04701 2.10437 2.14479 Alpha virt. eigenvalues -- 2.16793 2.18879 2.22190 2.25506 2.28314 Alpha virt. eigenvalues -- 2.28993 2.30664 2.35926 2.37917 2.40261 Alpha virt. eigenvalues -- 2.47066 2.51895 2.61243 2.67028 2.69788 Alpha virt. eigenvalues -- 2.76961 2.77995 2.80015 2.93253 3.12335 Alpha virt. eigenvalues -- 3.21879 3.24935 3.28599 3.34940 3.41485 Alpha virt. eigenvalues -- 3.44958 3.46063 3.48439 3.52756 3.56960 Alpha virt. eigenvalues -- 3.71757 3.90534 4.18494 4.21452 4.40419 Alpha virt. eigenvalues -- 5.04543 5.36578 5.74371 6.87017 6.95680 Alpha virt. eigenvalues -- 7.00847 7.14217 7.30728 7.90565 17.32600 Alpha virt. eigenvalues -- 17.37408 17.56054 23.85949 23.92010 49.92677 Alpha virt. eigenvalues -- 189.06296 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.012951 0.126803 0.057803 -0.010908 0.003947 -0.041101 2 C 0.126803 5.261108 0.057411 -0.004020 0.350765 0.426216 3 S 0.057803 0.057411 15.856737 0.275559 -0.046516 -0.041652 4 H -0.010908 -0.004020 0.275559 0.657353 -0.006784 0.005203 5 H 0.003947 0.350765 -0.046516 -0.006784 0.612691 -0.034640 6 H -0.041101 0.426216 -0.041652 0.005203 -0.034640 0.541980 7 O 0.185250 -0.044257 0.011314 0.000100 -0.003589 0.001616 8 H -0.005427 -0.010258 0.004993 0.000043 0.005709 -0.000685 9 H 0.430512 -0.038872 -0.001548 -0.000875 0.007087 -0.008380 10 H 0.392028 -0.023681 -0.007428 0.003749 -0.010656 0.007327 7 8 9 10 1 C 0.185250 -0.005427 0.430512 0.392028 2 C -0.044257 -0.010258 -0.038872 -0.023681 3 S 0.011314 0.004993 -0.001548 -0.007428 4 H 0.000100 0.000043 -0.000875 0.003749 5 H -0.003589 0.005709 0.007087 -0.010656 6 H 0.001616 -0.000685 -0.008380 0.007327 7 O 8.113529 0.246479 -0.060146 -0.034585 8 H 0.246479 0.505050 0.011503 -0.011919 9 H -0.060146 0.011503 0.573537 -0.042706 10 H -0.034585 -0.011919 -0.042706 0.623506 Mulliken charges: 1 1 C -0.151857 2 C -0.101214 3 S -0.166672 4 H 0.080582 5 H 0.121986 6 H 0.144117 7 O -0.415710 8 H 0.254513 9 H 0.129889 10 H 0.104365 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.082397 2 C 0.164889 3 S -0.086089 7 O -0.161196 APT charges: 1 1 C 0.497714 2 C 0.126996 3 S -0.121356 4 H 0.016522 5 H -0.046711 6 H 0.000249 7 O -0.652346 8 H 0.247167 9 H -0.008303 10 H -0.059934 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.429478 2 C 0.080535 3 S -0.104834 7 O -0.405179 Electronic spatial extent (au): = 525.1903 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3141 Y= 0.1952 Z= 2.0038 Tot= 2.0376 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.5789 YY= -32.9888 ZZ= -30.6107 XY= 2.0707 XZ= 2.7280 YZ= -0.6982 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.1861 YY= 1.4040 ZZ= 3.7821 XY= 2.0707 XZ= 2.7280 YZ= -0.6982 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.8953 YYY= 1.0513 ZZZ= 2.2231 XYY= 4.4757 XXY= -0.0851 XXZ= 13.2356 XZZ= 5.2860 YZZ= 0.5239 YYZ= 0.9967 XYZ= 5.3052 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -578.2345 YYYY= -89.7053 ZZZZ= -56.2627 XXXY= 26.8222 XXXZ= 27.3381 YYYX= 1.6039 YYYZ= -1.8703 ZZZX= 1.6938 ZZZY= -1.3232 XXYY= -107.7395 XXZZ= -92.8561 YYZZ= -21.8683 XXYZ= 0.4776 YYXZ= 0.0068 ZZXY= 1.7605 N-N= 1.621412517727D+02 E-N=-1.634170032545D+03 KE= 5.521073530110D+02 Exact polarizability: 63.440 2.582 47.393 0.090 0.511 44.149 Approx polarizability: 81.819 6.200 68.426 -0.141 -1.170 67.911 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000087994 0.000422979 -0.000421892 2 6 -0.001518488 0.000343239 0.000008343 3 16 0.000127795 -0.000306564 0.000255631 4 1 -0.000178290 -0.000061251 -0.000020671 5 1 0.000427749 -0.000016405 -0.000028328 6 1 0.000847642 -0.000090480 0.000026097 7 8 -0.000138299 -0.000311895 0.000187618 8 1 0.000080786 0.000024984 -0.000032334 9 1 0.000194210 -0.000074454 0.000005313 10 1 0.000244890 0.000069846 0.000020223 ------------------------------------------------------------------- Cartesian Forces: Max 0.001518488 RMS 0.000373261 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 13 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.1483137610 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.14D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44377/Gau-3542029.chk" B after Tr= 0.000022 0.000000 0.000025 Rot= 1.000000 -0.000168 -0.000020 0.000007 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=83432620. 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. SCF Done: E(RB3LYP) = -553.313234930 A.U. after 8 cycles NFock= 8 Conv=0.31D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.28304066D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404593. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.58D+01 1.77D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.87D+00 6.74D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 9.40D-02 4.91D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 2.97D-04 2.55D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 7.14D-07 9.95D-05. 19 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 7.01D-10 3.15D-06. 5 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 6.94D-13 1.17D-07. 2 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 7.15D-16 5.31D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 51.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85209 -19.13750 -10.23034 -10.21119 -7.93836 Alpha occ. eigenvalues -- -5.90224 -5.89881 -5.89211 -1.03701 -0.80611 Alpha occ. eigenvalues -- -0.70381 -0.62638 -0.52906 -0.48253 -0.44688 Alpha occ. eigenvalues -- -0.42013 -0.39604 -0.35452 -0.34023 -0.29733 Alpha occ. eigenvalues -- -0.24940 Alpha virt. eigenvalues -- -0.01799 0.00257 0.01811 0.02762 0.03231 Alpha virt. eigenvalues -- 0.05295 0.06670 0.07185 0.07300 0.07905 Alpha virt. eigenvalues -- 0.09844 0.10368 0.12097 0.13275 0.15411 Alpha virt. eigenvalues -- 0.15920 0.18272 0.19013 0.20754 0.22246 Alpha virt. eigenvalues -- 0.22999 0.25723 0.27186 0.27889 0.28588 Alpha virt. eigenvalues -- 0.31025 0.33224 0.33593 0.35002 0.38854 Alpha virt. eigenvalues -- 0.39336 0.41070 0.42818 0.45847 0.46591 Alpha virt. eigenvalues -- 0.50333 0.53094 0.56404 0.58050 0.60878 Alpha virt. eigenvalues -- 0.61638 0.64672 0.67339 0.69228 0.72911 Alpha virt. eigenvalues -- 0.77101 0.80781 0.82530 0.84877 0.89074 Alpha virt. eigenvalues -- 0.92231 0.96314 0.99150 1.05425 1.07586 Alpha virt. eigenvalues -- 1.09286 1.18310 1.20329 1.26134 1.26679 Alpha virt. eigenvalues -- 1.34697 1.37081 1.43707 1.46966 1.49621 Alpha virt. eigenvalues -- 1.52850 1.59654 1.66323 1.70451 1.71525 Alpha virt. eigenvalues -- 1.72588 1.77756 1.79897 1.89210 1.92708 Alpha virt. eigenvalues -- 1.99492 2.03433 2.04806 2.10312 2.14571 Alpha virt. eigenvalues -- 2.16804 2.18854 2.22135 2.25350 2.28365 Alpha virt. eigenvalues -- 2.28907 2.30688 2.35839 2.37835 2.40254 Alpha virt. eigenvalues -- 2.47113 2.51991 2.60933 2.67181 2.69814 Alpha virt. eigenvalues -- 2.76986 2.77969 2.79865 2.93189 3.12377 Alpha virt. eigenvalues -- 3.22054 3.25203 3.28720 3.34916 3.41662 Alpha virt. eigenvalues -- 3.44817 3.46005 3.48743 3.52713 3.57031 Alpha virt. eigenvalues -- 3.71639 3.90545 4.18506 4.21576 4.40204 Alpha virt. eigenvalues -- 5.04577 5.36691 5.74339 6.87002 6.95755 Alpha virt. eigenvalues -- 7.00895 7.14137 7.30757 7.90619 17.32566 Alpha virt. eigenvalues -- 17.37380 17.56013 23.85941 23.92028 49.92692 Alpha virt. eigenvalues -- 189.06354 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.012696 0.126468 0.058283 -0.010773 0.002853 -0.040900 2 C 0.126468 5.261892 0.056693 -0.003958 0.350253 0.426024 3 S 0.058283 0.056693 15.855251 0.275558 -0.045441 -0.041243 4 H -0.010773 -0.003958 0.275558 0.656988 -0.006764 0.005158 5 H 0.002853 0.350253 -0.045441 -0.006764 0.614333 -0.034843 6 H -0.040900 0.426024 -0.041243 0.005158 -0.034843 0.541880 7 O 0.185449 -0.044228 0.011173 0.000098 -0.003497 0.001661 8 H -0.005679 -0.010217 0.005064 0.000042 0.005855 -0.000711 9 H 0.429990 -0.039068 -0.001435 -0.000879 0.007210 -0.008458 10 H 0.393138 -0.023688 -0.007425 0.003684 -0.010694 0.007285 7 8 9 10 1 C 0.185449 -0.005679 0.429990 0.393138 2 C -0.044228 -0.010217 -0.039068 -0.023688 3 S 0.011173 0.005064 -0.001435 -0.007425 4 H 0.000098 0.000042 -0.000879 0.003684 5 H -0.003497 0.005855 0.007210 -0.010694 6 H 0.001661 -0.000711 -0.008458 0.007285 7 O 8.114149 0.246175 -0.060165 -0.034926 8 H 0.246175 0.505546 0.011570 -0.012004 9 H -0.060165 0.011570 0.574275 -0.042715 10 H -0.034926 -0.012004 -0.042715 0.623043 Mulliken charges: 1 1 C -0.151525 2 C -0.100172 3 S -0.166478 4 H 0.080846 5 H 0.120736 6 H 0.144147 7 O -0.415889 8 H 0.254356 9 H 0.129675 10 H 0.104303 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.082453 2 C 0.164711 3 S -0.085632 7 O -0.161532 APT charges: 1 1 C 0.497157 2 C 0.126672 3 S -0.119710 4 H 0.016830 5 H -0.047825 6 H 0.000526 7 O -0.651701 8 H 0.246878 9 H -0.008954 10 H -0.059873 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.428331 2 C 0.079373 3 S -0.102880 7 O -0.404824 Electronic spatial extent (au): = 525.1941 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3059 Y= 0.1915 Z= 2.0038 Tot= 2.0360 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.5691 YY= -32.9931 ZZ= -30.6136 XY= 2.0879 XZ= 2.7330 YZ= -0.7132 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.1771 YY= 1.3988 ZZ= 3.7783 XY= 2.0879 XZ= 2.7330 YZ= -0.7132 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.7544 YYY= 1.0390 ZZZ= 2.2239 XYY= 4.4680 XXY= -0.1294 XXZ= 13.2441 XZZ= 5.2818 YZZ= 0.5148 YYZ= 0.9919 XYZ= 5.2954 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -578.3364 YYYY= -89.7093 ZZZZ= -56.2603 XXXY= 26.7839 XXXZ= 27.2549 YYYX= 1.6227 YYYZ= -1.9066 ZZZX= 1.6785 ZZZY= -1.3248 XXYY= -107.7138 XXZZ= -92.8284 YYZZ= -21.8827 XXYZ= 0.4510 YYXZ= 0.0164 ZZXY= 1.7827 N-N= 1.621483137610D+02 E-N=-1.634182008087D+03 KE= 5.521073518642D+02 Exact polarizability: 63.394 2.584 47.397 0.115 0.510 44.157 Approx polarizability: 81.713 6.202 68.427 -0.098 -1.163 67.919 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000171148 -0.000196578 -0.001283754 2 6 0.000460211 0.000011592 0.001039252 3 16 0.000038317 0.000073898 0.000165511 4 1 -0.000017142 -0.000016014 -0.000001665 5 1 -0.000648870 0.000244769 -0.000015215 6 1 0.000264618 -0.000265105 -0.000095909 7 8 -0.000205054 0.000113932 0.000220497 8 1 0.000292774 0.000084972 -0.000103404 9 1 0.000416563 -0.000299204 0.000011899 10 1 -0.000430269 0.000247739 0.000062787 ------------------------------------------------------------------- Cartesian Forces: Max 0.001283754 RMS 0.000382727 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 14 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.1371279919 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.14D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44377/Gau-3542029.chk" B after Tr= -0.000022 -0.000000 -0.000025 Rot= 1.000000 0.000168 0.000020 -0.000007 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=83432620. 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. SCF Done: E(RB3LYP) = -553.313234925 A.U. after 8 cycles NFock= 8 Conv=0.29D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.28489552D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404593. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.58D+01 1.77D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.89D+00 6.75D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 9.46D-02 4.91D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 2.99D-04 2.56D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 7.24D-07 9.85D-05. 19 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 7.12D-10 3.15D-06. 5 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 7.07D-13 1.19D-07. 2 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 7.19D-16 5.20D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 51.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85188 -19.13739 -10.23056 -10.21114 -7.93815 Alpha occ. eigenvalues -- -5.90203 -5.89861 -5.89191 -1.03678 -0.80607 Alpha occ. eigenvalues -- -0.70386 -0.62645 -0.52932 -0.48248 -0.44678 Alpha occ. eigenvalues -- -0.42015 -0.39581 -0.35470 -0.34001 -0.29708 Alpha occ. eigenvalues -- -0.24930 Alpha virt. eigenvalues -- -0.01788 0.00257 0.01820 0.02765 0.03229 Alpha virt. eigenvalues -- 0.05288 0.06676 0.07177 0.07304 0.07902 Alpha virt. eigenvalues -- 0.09838 0.10370 0.12087 0.13283 0.15442 Alpha virt. eigenvalues -- 0.15939 0.18250 0.19016 0.20748 0.22267 Alpha virt. eigenvalues -- 0.23010 0.25746 0.27165 0.27898 0.28585 Alpha virt. eigenvalues -- 0.31019 0.33233 0.33610 0.35008 0.38821 Alpha virt. eigenvalues -- 0.39332 0.41090 0.42800 0.45856 0.46579 Alpha virt. eigenvalues -- 0.50340 0.53067 0.56371 0.58097 0.60899 Alpha virt. eigenvalues -- 0.61639 0.64750 0.67299 0.69242 0.72960 Alpha virt. eigenvalues -- 0.77062 0.80839 0.82625 0.84826 0.89098 Alpha virt. eigenvalues -- 0.92300 0.96268 0.99115 1.05444 1.07588 Alpha virt. eigenvalues -- 1.09255 1.18256 1.20442 1.26098 1.26676 Alpha virt. eigenvalues -- 1.34633 1.37068 1.43656 1.46957 1.49708 Alpha virt. eigenvalues -- 1.52989 1.59664 1.66123 1.70611 1.71402 Alpha virt. eigenvalues -- 1.72555 1.77736 1.79894 1.89296 1.92667 Alpha virt. eigenvalues -- 1.99535 2.03463 2.04713 2.10451 2.14455 Alpha virt. eigenvalues -- 2.16837 2.18910 2.22173 2.25428 2.28322 Alpha virt. eigenvalues -- 2.28920 2.30598 2.35912 2.37945 2.40215 Alpha virt. eigenvalues -- 2.47127 2.51848 2.61173 2.66936 2.69733 Alpha virt. eigenvalues -- 2.76902 2.77947 2.80146 2.93396 3.12353 Alpha virt. eigenvalues -- 3.21827 3.24908 3.28769 3.34981 3.41741 Alpha virt. eigenvalues -- 3.44879 3.45837 3.48568 3.52836 3.56926 Alpha virt. eigenvalues -- 3.71735 3.90456 4.18521 4.21512 4.40326 Alpha virt. eigenvalues -- 5.04562 5.36442 5.74548 6.87066 6.95598 Alpha virt. eigenvalues -- 7.00834 7.14365 7.30730 7.90588 17.32595 Alpha virt. eigenvalues -- 17.37389 17.56045 23.85932 23.91999 49.92689 Alpha virt. eigenvalues -- 189.06322 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.012854 0.127288 0.056877 -0.011001 0.004455 -0.042666 2 C 0.127288 5.257990 0.059418 -0.003985 0.351543 0.426751 3 S 0.056877 0.059418 15.855025 0.275603 -0.047081 -0.040856 4 H -0.011001 -0.003985 0.275603 0.657223 -0.006727 0.005155 5 H 0.004455 0.351543 -0.047081 -0.006727 0.612125 -0.034789 6 H -0.042666 0.426751 -0.040856 0.005155 -0.034789 0.542070 7 O 0.185229 -0.044055 0.011406 0.000100 -0.003582 0.001684 8 H -0.005320 -0.010170 0.004893 0.000044 0.005609 -0.000715 9 H 0.430838 -0.038078 -0.001639 -0.000860 0.006974 -0.008413 10 H 0.391196 -0.023854 -0.007237 0.003770 -0.010705 0.007459 7 8 9 10 1 C 0.185229 -0.005320 0.430838 0.391196 2 C -0.044055 -0.010170 -0.038078 -0.023854 3 S 0.011406 0.004893 -0.001639 -0.007237 4 H 0.000100 0.000044 -0.000860 0.003770 5 H -0.003582 0.005609 0.006974 -0.010705 6 H 0.001684 -0.000715 -0.008413 0.007459 7 O 8.113853 0.246898 -0.060368 -0.034585 8 H 0.246898 0.504599 0.011456 -0.011948 9 H -0.060368 0.011456 0.572992 -0.042742 10 H -0.034585 -0.011948 -0.042742 0.624731 Mulliken charges: 1 1 C -0.149750 2 C -0.102848 3 S -0.166408 4 H 0.080678 5 H 0.122177 6 H 0.144319 7 O -0.416580 8 H 0.254656 9 H 0.129840 10 H 0.103914 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084005 2 C 0.163649 3 S -0.085730 7 O -0.161924 APT charges: 1 1 C 0.498857 2 C 0.125874 3 S -0.120501 4 H 0.016680 5 H -0.046275 6 H 0.000227 7 O -0.653390 8 H 0.247332 9 H -0.008087 10 H -0.060717 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.430053 2 C 0.079827 3 S -0.103822 7 O -0.406058 Electronic spatial extent (au): = 525.2344 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3188 Y= 0.1956 Z= 2.0038 Tot= 2.0385 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.5495 YY= -32.9898 ZZ= -30.6129 XY= 2.0911 XZ= 2.7082 YZ= -0.6813 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.1654 YY= 1.3942 ZZ= 3.7712 XY= 2.0911 XZ= 2.7082 YZ= -0.6813 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.9590 YYY= 1.0439 ZZZ= 2.2243 XYY= 4.4811 XXY= -0.0757 XXZ= 13.2610 XZZ= 5.2803 YZZ= 0.5215 YYZ= 0.9988 XYZ= 5.3145 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -577.9541 YYYY= -89.7331 ZZZZ= -56.2690 XXXY= 26.9231 XXXZ= 27.4491 YYYX= 1.6188 YYYZ= -1.8278 ZZZX= 1.7158 ZZZY= -1.3338 XXYY= -107.7111 XXZZ= -92.8593 YYZZ= -21.8614 XXYZ= 0.4999 YYXZ= -0.0214 ZZXY= 1.7646 N-N= 1.621371279919D+02 E-N=-1.634162158079D+03 KE= 5.521065464165D+02 Exact polarizability: 63.432 2.590 47.396 0.053 0.512 44.148 Approx polarizability: 81.770 6.212 68.426 -0.220 -1.163 67.892 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000171183 0.000183230 0.001280848 2 6 -0.000459745 0.000003139 -0.001030002 3 16 -0.000039366 -0.000075596 -0.000164921 4 1 0.000017734 0.000014765 0.000002236 5 1 0.000646708 -0.000249934 0.000005154 6 1 -0.000266193 0.000264515 0.000100227 7 8 0.000205856 -0.000109740 -0.000215525 8 1 -0.000292578 -0.000086264 0.000097612 9 1 -0.000415278 0.000301519 -0.000006680 10 1 0.000431678 -0.000245633 -0.000068949 ------------------------------------------------------------------- Cartesian Forces: Max 0.001280848 RMS 0.000381253 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 14 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.1322026748 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.14D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44377/Gau-3542029.chk" B after Tr= 0.000149 0.000000 -0.000029 Rot= 1.000000 0.000053 -0.000031 -0.000020 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=83432620. 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. SCF Done: E(RB3LYP) = -553.313233768 A.U. after 8 cycles NFock= 8 Conv=0.30D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.28286212D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404593. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.58D+01 1.77D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.88D+00 6.75D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 9.41D-02 4.89D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 2.98D-04 2.56D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 7.22D-07 9.90D-05. 19 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 7.11D-10 3.15D-06. 5 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 7.06D-13 1.19D-07. 2 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 7.18D-16 5.15D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 51.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85190 -19.13705 -10.23052 -10.21123 -7.93817 Alpha occ. eigenvalues -- -5.90206 -5.89863 -5.89193 -1.03643 -0.80609 Alpha occ. eigenvalues -- -0.70389 -0.62651 -0.52885 -0.48285 -0.44705 Alpha occ. eigenvalues -- -0.42001 -0.39591 -0.35450 -0.33960 -0.29702 Alpha occ. eigenvalues -- -0.24932 Alpha virt. eigenvalues -- -0.01787 0.00258 0.01814 0.02764 0.03231 Alpha virt. eigenvalues -- 0.05290 0.06673 0.07179 0.07303 0.07902 Alpha virt. eigenvalues -- 0.09845 0.10371 0.12082 0.13286 0.15455 Alpha virt. eigenvalues -- 0.15916 0.18270 0.18959 0.20755 0.22279 Alpha virt. eigenvalues -- 0.23015 0.25765 0.27168 0.27901 0.28579 Alpha virt. eigenvalues -- 0.31023 0.33239 0.33606 0.35003 0.38862 Alpha virt. eigenvalues -- 0.39333 0.41081 0.42799 0.45886 0.46596 Alpha virt. eigenvalues -- 0.50320 0.53059 0.56412 0.58063 0.60919 Alpha virt. eigenvalues -- 0.61617 0.64820 0.67315 0.69241 0.72949 Alpha virt. eigenvalues -- 0.77073 0.80879 0.82600 0.84826 0.89041 Alpha virt. eigenvalues -- 0.92227 0.96277 0.99197 1.05475 1.07593 Alpha virt. eigenvalues -- 1.09283 1.18263 1.20392 1.26105 1.26636 Alpha virt. eigenvalues -- 1.34738 1.37147 1.43650 1.46969 1.49673 Alpha virt. eigenvalues -- 1.52873 1.59643 1.66264 1.70573 1.71376 Alpha virt. eigenvalues -- 1.72532 1.77706 1.79923 1.89226 1.92607 Alpha virt. eigenvalues -- 1.99542 2.03499 2.05081 2.10407 2.14466 Alpha virt. eigenvalues -- 2.16744 2.18902 2.22157 2.25412 2.28310 Alpha virt. eigenvalues -- 2.28947 2.30631 2.35835 2.37936 2.40255 Alpha virt. eigenvalues -- 2.47076 2.51850 2.60996 2.66920 2.69797 Alpha virt. eigenvalues -- 2.76997 2.78100 2.80106 2.93365 3.12304 Alpha virt. eigenvalues -- 3.21972 3.24950 3.28745 3.35011 3.41629 Alpha virt. eigenvalues -- 3.44874 3.45874 3.48613 3.52720 3.56939 Alpha virt. eigenvalues -- 3.71709 3.90450 4.18588 4.21515 4.40368 Alpha virt. eigenvalues -- 5.04607 5.36245 5.74631 6.87065 6.95601 Alpha virt. eigenvalues -- 7.00906 7.14449 7.30789 7.90593 17.32587 Alpha virt. eigenvalues -- 17.37394 17.56035 23.85921 23.91991 49.92726 Alpha virt. eigenvalues -- 189.06329 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.011600 0.125503 0.058101 -0.010834 0.004151 -0.041639 2 C 0.125503 5.260853 0.057999 -0.003901 0.350591 0.426589 3 S 0.058101 0.057999 15.855515 0.275564 -0.046425 -0.041267 4 H -0.010834 -0.003901 0.275564 0.657007 -0.006751 0.005155 5 H 0.004151 0.350591 -0.046425 -0.006751 0.612899 -0.034714 6 H -0.041639 0.426589 -0.041267 0.005155 -0.034714 0.541765 7 O 0.185420 -0.044015 0.011290 0.000093 -0.003413 0.001541 8 H -0.005224 -0.010312 0.004968 0.000044 0.005612 -0.000692 9 H 0.430398 -0.039016 -0.001452 -0.000872 0.007082 -0.008399 10 H 0.392450 -0.022705 -0.007676 0.003668 -0.010712 0.007320 7 8 9 10 1 C 0.185420 -0.005224 0.430398 0.392450 2 C -0.044015 -0.010312 -0.039016 -0.022705 3 S 0.011290 0.004968 -0.001452 -0.007676 4 H 0.000093 0.000044 -0.000872 0.003668 5 H -0.003413 0.005612 0.007082 -0.010712 6 H 0.001541 -0.000692 -0.008399 0.007320 7 O 8.114598 0.247154 -0.059766 -0.035499 8 H 0.247154 0.504421 0.011394 -0.011962 9 H -0.059766 0.011394 0.573462 -0.042825 10 H -0.035499 -0.011962 -0.042825 0.623847 Mulliken charges: 1 1 C -0.149925 2 C -0.101587 3 S -0.166618 4 H 0.080828 5 H 0.121679 6 H 0.144342 7 O -0.417403 8 H 0.254597 9 H 0.129994 10 H 0.104093 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084162 2 C 0.164434 3 S -0.085790 7 O -0.162807 APT charges: 1 1 C 0.498718 2 C 0.126599 3 S -0.120753 4 H 0.016722 5 H -0.046657 6 H 0.000609 7 O -0.654349 8 H 0.247491 9 H -0.008341 10 H -0.060037 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.430339 2 C 0.080551 3 S -0.104032 7 O -0.406859 Electronic spatial extent (au): = 525.2683 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3171 Y= 0.1956 Z= 2.0034 Tot= 2.0378 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.5426 YY= -32.9810 ZZ= -30.6157 XY= 2.0914 XZ= 2.7336 YZ= -0.6939 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.1628 YY= 1.3987 ZZ= 3.7641 XY= 2.0914 XZ= 2.7336 YZ= -0.6939 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.9796 YYY= 1.0395 ZZZ= 2.2293 XYY= 4.4902 XXY= -0.0673 XXZ= 13.3149 XZZ= 5.2691 YZZ= 0.5192 YYZ= 0.9973 XYZ= 5.3084 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -577.8341 YYYY= -89.7129 ZZZZ= -56.2621 XXXY= 26.9991 XXXZ= 27.5230 YYYX= 1.6092 YYYZ= -1.8683 ZZZX= 1.6763 ZZZY= -1.3345 XXYY= -107.6908 XXZZ= -92.8738 YYZZ= -21.8603 XXYZ= 0.4926 YYXZ= 0.0080 ZZXY= 1.7686 N-N= 1.621322026748D+02 E-N=-1.634153911996D+03 KE= 5.521063288234D+02 Exact polarizability: 63.438 2.584 47.397 0.108 0.512 44.149 Approx polarizability: 81.764 6.199 68.425 -0.108 -1.159 67.882 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001012579 0.000211886 0.000992136 2 6 -0.000513714 -0.000279096 0.000162765 3 16 -0.000062798 -0.000045935 -0.000014728 4 1 0.000006379 -0.000003615 0.000001141 5 1 0.000177191 0.000053180 -0.000044039 6 1 0.000193558 -0.000002980 0.000056524 7 8 0.000473480 0.000116035 -0.001299983 8 1 -0.000668855 -0.000231763 0.000191553 9 1 0.000267556 0.000167471 -0.000015581 10 1 -0.000885377 0.000014817 -0.000029788 ------------------------------------------------------------------- Cartesian Forces: Max 0.001299983 RMS 0.000441824 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 15 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.1532016400 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.14D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44377/Gau-3542029.chk" B after Tr= -0.000149 -0.000000 0.000029 Rot= 1.000000 -0.000053 0.000031 0.000020 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=83432620. 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. SCF Done: E(RB3LYP) = -553.313233731 A.U. after 8 cycles NFock= 8 Conv=0.35D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.28513350D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404593. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.58D+01 1.77D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.88D+00 6.75D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 9.44D-02 4.93D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 2.98D-04 2.55D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 7.16D-07 9.90D-05. 19 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 7.01D-10 3.15D-06. 5 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 6.95D-13 1.18D-07. 2 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 7.16D-16 5.36D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 51.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85207 -19.13785 -10.23037 -10.21110 -7.93833 Alpha occ. eigenvalues -- -5.90222 -5.89879 -5.89209 -1.03736 -0.80609 Alpha occ. eigenvalues -- -0.70378 -0.62632 -0.52952 -0.48217 -0.44659 Alpha occ. eigenvalues -- -0.42029 -0.39594 -0.35473 -0.34063 -0.29739 Alpha occ. eigenvalues -- -0.24938 Alpha virt. eigenvalues -- -0.01801 0.00256 0.01817 0.02763 0.03229 Alpha virt. eigenvalues -- 0.05293 0.06673 0.07183 0.07301 0.07905 Alpha virt. eigenvalues -- 0.09837 0.10368 0.12101 0.13272 0.15398 Alpha virt. eigenvalues -- 0.15943 0.18250 0.19069 0.20748 0.22235 Alpha virt. eigenvalues -- 0.22995 0.25703 0.27183 0.27886 0.28596 Alpha virt. eigenvalues -- 0.31021 0.33218 0.33597 0.35006 0.38813 Alpha virt. eigenvalues -- 0.39333 0.41079 0.42819 0.45816 0.46573 Alpha virt. eigenvalues -- 0.50353 0.53100 0.56364 0.58085 0.60856 Alpha virt. eigenvalues -- 0.61661 0.64600 0.67326 0.69232 0.72923 Alpha virt. eigenvalues -- 0.77091 0.80744 0.82554 0.84885 0.89123 Alpha virt. eigenvalues -- 0.92304 0.96306 0.99069 1.05390 1.07580 Alpha virt. eigenvalues -- 1.09257 1.18305 1.20380 1.26127 1.26721 Alpha virt. eigenvalues -- 1.34592 1.36991 1.43722 1.46954 1.49656 Alpha virt. eigenvalues -- 1.52968 1.59675 1.66190 1.70488 1.71548 Alpha virt. eigenvalues -- 1.72604 1.77787 1.79869 1.89279 1.92768 Alpha virt. eigenvalues -- 1.99488 2.03372 2.04462 2.10352 2.14568 Alpha virt. eigenvalues -- 2.16890 2.18867 2.22152 2.25370 2.28381 Alpha virt. eigenvalues -- 2.28877 2.30654 2.35912 2.37844 2.40214 Alpha virt. eigenvalues -- 2.47159 2.51992 2.61102 2.67197 2.69752 Alpha virt. eigenvalues -- 2.76893 2.77810 2.79905 2.93210 3.12433 Alpha virt. eigenvalues -- 3.21913 3.25177 3.28711 3.34887 3.41774 Alpha virt. eigenvalues -- 3.44823 3.45974 3.48698 3.52833 3.57019 Alpha virt. eigenvalues -- 3.71663 3.90551 4.18444 4.21571 4.40155 Alpha virt. eigenvalues -- 5.04534 5.36890 5.74251 6.87002 6.95747 Alpha virt. eigenvalues -- 7.00824 7.14057 7.30698 7.90615 17.32574 Alpha virt. eigenvalues -- 17.37374 17.56022 23.85955 23.92038 49.92654 Alpha virt. eigenvalues -- 189.06347 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.013981 0.128184 0.057086 -0.010940 0.003172 -0.041918 2 C 0.128184 5.259118 0.058078 -0.004044 0.351200 0.426179 3 S 0.057086 0.058078 15.854766 0.275599 -0.046094 -0.040830 4 H -0.010940 -0.004044 0.275599 0.657204 -0.006740 0.005158 5 H 0.003172 0.351200 -0.046094 -0.006740 0.613548 -0.034918 6 H -0.041918 0.426179 -0.040830 0.005158 -0.034918 0.542185 7 O 0.185242 -0.044268 0.011291 0.000105 -0.003663 0.001803 8 H -0.005774 -0.010077 0.004989 0.000042 0.005850 -0.000733 9 H 0.430435 -0.038125 -0.001623 -0.000867 0.007100 -0.008472 10 H 0.391882 -0.024831 -0.006983 0.003787 -0.010687 0.007423 7 8 9 10 1 C 0.185242 -0.005774 0.430435 0.391882 2 C -0.044268 -0.010077 -0.038125 -0.024831 3 S 0.011291 0.004989 -0.001623 -0.006983 4 H 0.000105 0.000042 -0.000867 0.003787 5 H -0.003663 0.005850 0.007100 -0.010687 6 H 0.001803 -0.000733 -0.008472 0.007423 7 O 8.113427 0.245925 -0.060766 -0.034030 8 H 0.245925 0.505712 0.011632 -0.011988 9 H -0.060766 0.011632 0.573804 -0.042635 10 H -0.034030 -0.011988 -0.042635 0.623942 Mulliken charges: 1 1 C -0.151349 2 C -0.101414 3 S -0.166278 4 H 0.080696 5 H 0.121233 6 H 0.144122 7 O -0.415067 8 H 0.254421 9 H 0.129517 10 H 0.104120 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.082287 2 C 0.163941 3 S -0.085583 7 O -0.160645 APT charges: 1 1 C 0.497305 2 C 0.125952 3 S -0.119454 4 H 0.016789 5 H -0.047448 6 H 0.000142 7 O -0.650762 8 H 0.246730 9 H -0.008706 10 H -0.060546 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.428053 2 C 0.078645 3 S -0.102666 7 O -0.404032 Electronic spatial extent (au): = 525.1600 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3076 Y= 0.1916 Z= 2.0042 Tot= 2.0367 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.5758 YY= -33.0020 ZZ= -30.6108 XY= 2.0878 XZ= 2.7076 YZ= -0.7004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.1796 YY= 1.3942 ZZ= 3.7854 XY= 2.0878 XZ= 2.7076 YZ= -0.7004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.7345 YYY= 1.0440 ZZZ= 2.2187 XYY= 4.4588 XXY= -0.1376 XXZ= 13.1900 XZZ= 5.2928 YZZ= 0.5173 YYZ= 0.9933 XYZ= 5.3015 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -578.4530 YYYY= -89.7299 ZZZZ= -56.2669 XXXY= 26.7087 XXXZ= 27.1808 YYYX= 1.6329 YYYZ= -1.8655 ZZZX= 1.7178 ZZZY= -1.3237 XXYY= -107.7343 XXZZ= -92.8143 YYZZ= -21.8837 XXYZ= 0.4581 YYXZ= -0.0130 ZZXY= 1.7787 N-N= 1.621532016400D+02 E-N=-1.634190184772D+03 KE= 5.521075534259D+02 Exact polarizability: 63.388 2.591 47.395 0.060 0.509 44.156 Approx polarizability: 81.719 6.215 68.429 -0.211 -1.168 67.928 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001022702 -0.000230572 -0.000983246 2 6 0.000514535 0.000282309 -0.000162341 3 16 0.000062414 0.000045135 0.000015471 4 1 -0.000005747 0.000002465 -0.000000530 5 1 -0.000177487 -0.000054213 0.000044044 6 1 -0.000194532 0.000002909 -0.000055041 7 8 -0.000462109 -0.000099442 0.001326657 8 1 0.000668338 0.000224553 -0.000216656 9 1 -0.000268996 -0.000166875 0.000015640 10 1 0.000886286 -0.000006268 0.000016002 ------------------------------------------------------------------- Cartesian Forces: Max 0.001326657 RMS 0.000444742 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 15 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.1446136356 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.14D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44377/Gau-3542029.chk" B after Tr= 0.000132 -0.000068 0.000009 Rot= 1.000000 -0.000040 0.000016 -0.000024 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=83432620. 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. SCF Done: E(RB3LYP) = -553.313233162 A.U. after 8 cycles NFock= 8 Conv=0.50D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.28602159D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404593. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.58D+01 1.77D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.89D+00 6.75D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 9.43D-02 4.88D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 2.98D-04 2.55D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 7.18D-07 9.89D-05. 19 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 7.05D-10 3.15D-06. 5 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 7.03D-13 1.20D-07. 2 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 7.20D-16 5.22D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 51.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85199 -19.13724 -10.23035 -10.21136 -7.93826 Alpha occ. eigenvalues -- -5.90214 -5.89872 -5.89202 -1.03670 -0.80618 Alpha occ. eigenvalues -- -0.70378 -0.62652 -0.52899 -0.48213 -0.44719 Alpha occ. eigenvalues -- -0.42014 -0.39606 -0.35468 -0.34015 -0.29717 Alpha occ. eigenvalues -- -0.24939 Alpha virt. eigenvalues -- -0.01798 0.00256 0.01813 0.02758 0.03229 Alpha virt. eigenvalues -- 0.05286 0.06669 0.07177 0.07300 0.07897 Alpha virt. eigenvalues -- 0.09842 0.10372 0.12092 0.13265 0.15429 Alpha virt. eigenvalues -- 0.15898 0.18279 0.19010 0.20745 0.22293 Alpha virt. eigenvalues -- 0.23019 0.25738 0.27176 0.27890 0.28582 Alpha virt. eigenvalues -- 0.31017 0.33234 0.33596 0.34989 0.38851 Alpha virt. eigenvalues -- 0.39304 0.41072 0.42810 0.45841 0.46583 Alpha virt. eigenvalues -- 0.50348 0.53099 0.56441 0.58026 0.60865 Alpha virt. eigenvalues -- 0.61656 0.64774 0.67277 0.69231 0.72928 Alpha virt. eigenvalues -- 0.77066 0.80869 0.82610 0.84820 0.89028 Alpha virt. eigenvalues -- 0.92161 0.96333 0.99179 1.05429 1.07588 Alpha virt. eigenvalues -- 1.09290 1.18196 1.20470 1.26109 1.26699 Alpha virt. eigenvalues -- 1.34648 1.37024 1.43759 1.46962 1.49685 Alpha virt. eigenvalues -- 1.52994 1.59633 1.66223 1.70626 1.71527 Alpha virt. eigenvalues -- 1.72584 1.77775 1.80001 1.89229 1.92834 Alpha virt. eigenvalues -- 1.99566 2.03456 2.04889 2.10358 2.14434 Alpha virt. eigenvalues -- 2.16796 2.18848 2.22179 2.25392 2.28309 Alpha virt. eigenvalues -- 2.28932 2.30684 2.35833 2.37817 2.40181 Alpha virt. eigenvalues -- 2.47039 2.52202 2.60867 2.67007 2.69728 Alpha virt. eigenvalues -- 2.76941 2.78133 2.79997 2.93173 3.12398 Alpha virt. eigenvalues -- 3.21922 3.24913 3.28724 3.35023 3.41731 Alpha virt. eigenvalues -- 3.44815 3.45801 3.48759 3.52784 3.57013 Alpha virt. eigenvalues -- 3.71697 3.90566 4.18634 4.21472 4.40595 Alpha virt. eigenvalues -- 5.04589 5.36653 5.74192 6.87042 6.95754 Alpha virt. eigenvalues -- 7.00877 7.14170 7.30780 7.90584 17.32575 Alpha virt. eigenvalues -- 17.37384 17.56007 23.85965 23.92010 49.92722 Alpha virt. eigenvalues -- 189.06320 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.013505 0.125549 0.057863 -0.011031 0.004006 -0.041918 2 C 0.125549 5.260473 0.057982 -0.003802 0.350720 0.426576 3 S 0.057863 0.057982 15.855384 0.275603 -0.046486 -0.041119 4 H -0.011031 -0.003802 0.275603 0.657032 -0.006736 0.005156 5 H 0.004006 0.350720 -0.046486 -0.006736 0.612945 -0.034701 6 H -0.041918 0.426576 -0.041119 0.005156 -0.034701 0.541714 7 O 0.184652 -0.043831 0.011259 0.000097 -0.003645 0.001683 8 H -0.005717 -0.010101 0.004984 0.000043 0.005761 -0.000714 9 H 0.430507 -0.037977 -0.001558 -0.000857 0.007044 -0.008357 10 H 0.392141 -0.023403 -0.007349 0.003699 -0.010642 0.007330 7 8 9 10 1 C 0.184652 -0.005717 0.430507 0.392141 2 C -0.043831 -0.010101 -0.037977 -0.023403 3 S 0.011259 0.004984 -0.001558 -0.007349 4 H 0.000097 0.000043 -0.000857 0.003699 5 H -0.003645 0.005761 0.007044 -0.010642 6 H 0.001683 -0.000714 -0.008357 0.007330 7 O 8.115847 0.246191 -0.061048 -0.034848 8 H 0.246191 0.505835 0.011644 -0.012074 9 H -0.061048 0.011644 0.573816 -0.042610 10 H -0.034848 -0.012074 -0.042610 0.623512 Mulliken charges: 1 1 C -0.149557 2 C -0.102186 3 S -0.166565 4 H 0.080795 5 H 0.121734 6 H 0.144349 7 O -0.416357 8 H 0.254148 9 H 0.129394 10 H 0.104244 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084081 2 C 0.163897 3 S -0.085769 7 O -0.162209 APT charges: 1 1 C 0.497032 2 C 0.126504 3 S -0.120361 4 H 0.016752 5 H -0.046595 6 H 0.000705 7 O -0.651673 8 H 0.246268 9 H -0.008590 10 H -0.060042 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.428400 2 C 0.080614 3 S -0.103609 7 O -0.405405 Electronic spatial extent (au): = 525.2200 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3046 Y= 0.1915 Z= 2.0042 Tot= 2.0362 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.5966 YY= -32.9834 ZZ= -30.6070 XY= 2.0659 XZ= 2.7129 YZ= -0.6998 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2009 YY= 1.4123 ZZ= 3.7887 XY= 2.0659 XZ= 2.7129 YZ= -0.6998 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.7040 YYY= 1.0324 ZZZ= 2.2229 XYY= 4.4739 XXY= -0.1601 XXZ= 13.2138 XZZ= 5.2871 YZZ= 0.5206 YYZ= 0.9948 XYZ= 5.3022 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -578.6478 YYYY= -89.6676 ZZZZ= -56.2537 XXXY= 26.7456 XXXZ= 27.2466 YYYX= 1.6102 YYYZ= -1.8695 ZZZX= 1.7027 ZZZY= -1.3245 XXYY= -107.7221 XXZZ= -92.8362 YYZZ= -21.8590 XXYZ= 0.4602 YYXZ= -0.0053 ZZXY= 1.7605 N-N= 1.621446136356D+02 E-N=-1.634177845022D+03 KE= 5.521088982989D+02 Exact polarizability: 63.419 2.571 47.386 0.076 0.511 44.154 Approx polarizability: 81.753 6.183 68.410 -0.174 -1.162 67.910 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001635525 -0.000726669 -0.000657403 2 6 -0.000620560 -0.000167642 -0.000042419 3 16 -0.000034962 -0.000037323 0.000026828 4 1 -0.000010949 -0.000006555 -0.000000040 5 1 0.000133366 0.000025629 -0.000045231 6 1 0.000187729 0.000019082 0.000042381 7 8 -0.000143874 0.000494460 0.000730518 8 1 0.000407007 0.000160433 -0.000124406 9 1 -0.001005756 0.000061415 0.000013810 10 1 -0.000547526 0.000177170 0.000055962 ------------------------------------------------------------------- Cartesian Forces: Max 0.001635525 RMS 0.000464295 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 16 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.1408403773 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.15D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44377/Gau-3542029.chk" B after Tr= -0.000132 0.000068 -0.000009 Rot= 1.000000 0.000040 -0.000016 0.000024 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=83432620. 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. SCF Done: E(RB3LYP) = -553.313233179 A.U. after 8 cycles NFock= 8 Conv=0.51D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.28189619D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404593. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.58D+01 1.77D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.87D+00 6.74D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 9.43D-02 4.94D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 2.98D-04 2.56D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 7.21D-07 9.92D-05. 19 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 7.08D-10 3.16D-06. 5 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 6.98D-13 1.16D-07. 2 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 7.15D-16 5.29D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 51.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85198 -19.13765 -10.23055 -10.21097 -7.93825 Alpha occ. eigenvalues -- -5.90213 -5.89870 -5.89201 -1.03709 -0.80600 Alpha occ. eigenvalues -- -0.70389 -0.62630 -0.52940 -0.48287 -0.44645 Alpha occ. eigenvalues -- -0.42014 -0.39579 -0.35453 -0.34009 -0.29724 Alpha occ. eigenvalues -- -0.24931 Alpha virt. eigenvalues -- -0.01790 0.00258 0.01818 0.02769 0.03231 Alpha virt. eigenvalues -- 0.05296 0.06677 0.07184 0.07303 0.07910 Alpha virt. eigenvalues -- 0.09841 0.10367 0.12091 0.13293 0.15424 Alpha virt. eigenvalues -- 0.15963 0.18236 0.19023 0.20758 0.22220 Alpha virt. eigenvalues -- 0.22991 0.25731 0.27176 0.27897 0.28592 Alpha virt. eigenvalues -- 0.31027 0.33224 0.33608 0.35020 0.38825 Alpha virt. eigenvalues -- 0.39363 0.41088 0.42809 0.45862 0.46586 Alpha virt. eigenvalues -- 0.50324 0.53062 0.56334 0.58122 0.60910 Alpha virt. eigenvalues -- 0.61622 0.64647 0.67362 0.69242 0.72943 Alpha virt. eigenvalues -- 0.77098 0.80754 0.82542 0.84891 0.89127 Alpha virt. eigenvalues -- 0.92378 0.96250 0.99088 1.05437 1.07586 Alpha virt. eigenvalues -- 1.09249 1.18373 1.20300 1.26125 1.26655 Alpha virt. eigenvalues -- 1.34683 1.37123 1.43607 1.46961 1.49644 Alpha virt. eigenvalues -- 1.52845 1.59685 1.66231 1.70426 1.71391 Alpha virt. eigenvalues -- 1.72566 1.77715 1.79792 1.89276 1.92548 Alpha virt. eigenvalues -- 1.99462 2.03439 2.04629 2.10405 2.14592 Alpha virt. eigenvalues -- 2.16841 2.18918 2.22129 2.25391 2.28378 Alpha virt. eigenvalues -- 2.28892 2.30603 2.35918 2.37961 2.40286 Alpha virt. eigenvalues -- 2.47204 2.51632 2.61207 2.67127 2.69813 Alpha virt. eigenvalues -- 2.76945 2.77778 2.80024 2.93413 3.12342 Alpha virt. eigenvalues -- 3.21965 3.25210 3.28716 3.34891 3.41665 Alpha virt. eigenvalues -- 3.44883 3.46050 3.48558 3.52765 3.56945 Alpha virt. eigenvalues -- 3.71677 3.90437 4.18395 4.21614 4.39924 Alpha virt. eigenvalues -- 5.04551 5.36477 5.74703 6.87025 6.95600 Alpha virt. eigenvalues -- 7.00853 7.14328 7.30706 7.90623 17.32586 Alpha virt. eigenvalues -- 17.37384 17.56051 23.85913 23.92015 49.92659 Alpha virt. eigenvalues -- 189.06355 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.012152 0.128117 0.057320 -0.010742 0.003319 -0.041639 2 C 0.128117 5.259506 0.058108 -0.004141 0.351069 0.426193 3 S 0.057320 0.058108 15.854889 0.275558 -0.046033 -0.040979 4 H -0.010742 -0.004141 0.275558 0.657179 -0.006755 0.005157 5 H 0.003319 0.351069 -0.046033 -0.006755 0.613502 -0.034931 6 H -0.041639 0.426193 -0.040979 0.005157 -0.034931 0.542232 7 O 0.186000 -0.044443 0.011322 0.000101 -0.003435 0.001662 8 H -0.005277 -0.010289 0.004973 0.000043 0.005702 -0.000712 9 H 0.430332 -0.039176 -0.001516 -0.000882 0.007139 -0.008514 10 H 0.392185 -0.024125 -0.007313 0.003754 -0.010758 0.007413 7 8 9 10 1 C 0.186000 -0.005277 0.430332 0.392185 2 C -0.044443 -0.010289 -0.039176 -0.024125 3 S 0.011322 0.004973 -0.001516 -0.007313 4 H 0.000101 0.000043 -0.000882 0.003754 5 H -0.003435 0.005702 0.007139 -0.010758 6 H 0.001662 -0.000712 -0.008514 0.007413 7 O 8.112165 0.246888 -0.059498 -0.034662 8 H 0.246888 0.504299 0.011382 -0.011880 9 H -0.059498 0.011382 0.573444 -0.042849 10 H -0.034662 -0.011880 -0.042849 0.624256 Mulliken charges: 1 1 C -0.151767 2 C -0.100820 3 S -0.166328 4 H 0.080728 5 H 0.121180 6 H 0.144118 7 O -0.416098 8 H 0.254871 9 H 0.130138 10 H 0.103978 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.082349 2 C 0.164478 3 S -0.085600 7 O -0.161228 APT charges: 1 1 C 0.498967 2 C 0.126044 3 S -0.119844 4 H 0.016758 5 H -0.047513 6 H 0.000046 7 O -0.653423 8 H 0.247946 9 H -0.008435 10 H -0.060546 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.429986 2 C 0.078578 3 S -0.103085 7 O -0.405478 Electronic spatial extent (au): = 525.2084 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3201 Y= 0.1957 Z= 2.0035 Tot= 2.0383 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.5217 YY= -32.9996 ZZ= -30.6196 XY= 2.1132 XZ= 2.7284 YZ= -0.6946 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.1414 YY= 1.3807 ZZ= 3.7607 XY= 2.1132 XZ= 2.7284 YZ= -0.6946 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.0098 YYY= 1.0512 ZZZ= 2.2255 XYY= 4.4752 XXY= -0.0450 XXZ= 13.2912 XZZ= 5.2748 YZZ= 0.5161 YYZ= 0.9961 XYZ= 5.3077 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -577.6406 YYYY= -89.7755 ZZZZ= -56.2757 XXXY= 26.9614 XXXZ= 27.4573 YYYX= 1.6321 YYYZ= -1.8651 ZZZX= 1.6919 ZZZY= -1.3342 XXYY= -107.7028 XXZZ= -92.8516 YYZZ= -21.8851 XXYZ= 0.4908 YYXZ= 0.0006 ZZXY= 1.7870 N-N= 1.621408403773D+02 E-N=-1.634166329591D+03 KE= 5.521049838060D+02 Exact polarizability: 63.407 2.603 47.407 0.092 0.512 44.151 Approx polarizability: 81.730 6.231 68.444 -0.145 -1.165 67.901 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001640701 0.000697973 0.000641779 2 6 0.000618182 0.000173425 0.000042725 3 16 0.000034417 0.000036716 -0.000025913 4 1 0.000011608 0.000005392 0.000000586 5 1 -0.000133651 -0.000026440 0.000045766 6 1 -0.000188562 -0.000019361 -0.000040840 7 8 0.000150841 -0.000484292 -0.000720898 8 1 -0.000406502 -0.000163009 0.000116299 9 1 0.001005510 -0.000049979 0.000003744 10 1 0.000548858 -0.000170425 -0.000063249 ------------------------------------------------------------------- Cartesian Forces: Max 0.001640701 RMS 0.000461765 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 16 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.1409339973 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.14D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44377/Gau-3542029.chk" B after Tr= 0.000027 0.000166 0.000005 Rot= 1.000000 0.000006 -0.000000 0.000004 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=83432620. 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. SCF Done: E(RB3LYP) = -553.313231770 A.U. after 8 cycles NFock= 8 Conv=0.34D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.28117731D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404593. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.57D+01 1.77D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.87D+00 6.74D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 9.38D-02 4.90D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 2.97D-04 2.58D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 7.19D-07 9.96D-05. 19 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 7.08D-10 3.16D-06. 5 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 7.04D-13 1.20D-07. 2 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 7.21D-16 5.24D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 51.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85205 -19.13743 -10.23050 -10.21112 -7.93831 Alpha occ. eigenvalues -- -5.90219 -5.89876 -5.89206 -1.03684 -0.80610 Alpha occ. eigenvalues -- -0.70391 -0.62668 -0.52908 -0.48215 -0.44706 Alpha occ. eigenvalues -- -0.41981 -0.39633 -0.35431 -0.34010 -0.29723 Alpha occ. eigenvalues -- -0.24944 Alpha virt. eigenvalues -- -0.01789 0.00258 0.01814 0.02752 0.03234 Alpha virt. eigenvalues -- 0.05288 0.06676 0.07197 0.07311 0.07913 Alpha virt. eigenvalues -- 0.09843 0.10363 0.12095 0.13285 0.15434 Alpha virt. eigenvalues -- 0.15847 0.18256 0.19002 0.20754 0.22298 Alpha virt. eigenvalues -- 0.23017 0.25720 0.27171 0.27892 0.28618 Alpha virt. eigenvalues -- 0.31042 0.33204 0.33618 0.35031 0.38845 Alpha virt. eigenvalues -- 0.39330 0.41083 0.42807 0.45882 0.46621 Alpha virt. eigenvalues -- 0.50378 0.53082 0.56317 0.58005 0.60889 Alpha virt. eigenvalues -- 0.61643 0.64736 0.67336 0.69269 0.72934 Alpha virt. eigenvalues -- 0.77074 0.80778 0.82567 0.84868 0.89035 Alpha virt. eigenvalues -- 0.92136 0.96287 0.99183 1.05399 1.07596 Alpha virt. eigenvalues -- 1.09331 1.18356 1.20425 1.26102 1.26669 Alpha virt. eigenvalues -- 1.34688 1.37030 1.43703 1.47008 1.49655 Alpha virt. eigenvalues -- 1.52980 1.59849 1.66245 1.70615 1.71443 Alpha virt. eigenvalues -- 1.72485 1.77749 1.79988 1.89273 1.92717 Alpha virt. eigenvalues -- 1.99437 2.03446 2.04780 2.10324 2.14422 Alpha virt. eigenvalues -- 2.16739 2.18918 2.22131 2.25430 2.28526 Alpha virt. eigenvalues -- 2.29033 2.30682 2.36046 2.37957 2.40289 Alpha virt. eigenvalues -- 2.46987 2.51843 2.61006 2.66965 2.69796 Alpha virt. eigenvalues -- 2.76910 2.78169 2.79865 2.93251 3.12408 Alpha virt. eigenvalues -- 3.22363 3.24996 3.28576 3.34751 3.41656 Alpha virt. eigenvalues -- 3.44842 3.45902 3.48715 3.52715 3.57054 Alpha virt. eigenvalues -- 3.71564 3.90452 4.18404 4.21358 4.40669 Alpha virt. eigenvalues -- 5.04583 5.36551 5.74448 6.87038 6.95681 Alpha virt. eigenvalues -- 7.00892 7.14262 7.30742 7.90603 17.32585 Alpha virt. eigenvalues -- 17.37368 17.56022 23.86012 23.92072 49.92685 Alpha virt. eigenvalues -- 189.06341 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.012678 0.126126 0.058156 -0.010805 0.003986 -0.041296 2 C 0.126126 5.261197 0.057925 -0.004372 0.350757 0.426022 3 S 0.058156 0.057925 15.853896 0.275795 -0.045979 -0.040776 4 H -0.010805 -0.004372 0.275795 0.657100 -0.006733 0.005156 5 H 0.003986 0.350757 -0.045979 -0.006733 0.613361 -0.035595 6 H -0.041296 0.426022 -0.040776 0.005156 -0.035595 0.542352 7 O 0.185528 -0.044108 0.011290 0.000098 -0.003459 0.001683 8 H -0.005645 -0.010093 0.004989 0.000043 0.005684 -0.000721 9 H 0.430131 -0.038173 -0.001602 -0.000873 0.007068 -0.008453 10 H 0.392254 -0.023896 -0.007283 0.003725 -0.010679 0.007369 7 8 9 10 1 C 0.185528 -0.005645 0.430131 0.392254 2 C -0.044108 -0.010093 -0.038173 -0.023896 3 S 0.011290 0.004989 -0.001602 -0.007283 4 H 0.000098 0.000043 -0.000873 0.003725 5 H -0.003459 0.005684 0.007068 -0.010679 6 H 0.001683 -0.000721 -0.008453 0.007369 7 O 8.113707 0.246630 -0.060177 -0.034703 8 H 0.246630 0.505005 0.011501 -0.011957 9 H -0.060177 0.011501 0.573652 -0.042978 10 H -0.034703 -0.011957 -0.042978 0.623934 Mulliken charges: 1 1 C -0.151113 2 C -0.101384 3 S -0.166411 4 H 0.080866 5 H 0.121589 6 H 0.144260 7 O -0.416490 8 H 0.254563 9 H 0.129904 10 H 0.104214 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.083006 2 C 0.164465 3 S -0.085544 7 O -0.161927 APT charges: 1 1 C 0.497823 2 C 0.126641 3 S -0.119559 4 H 0.016787 5 H -0.047547 6 H -0.000138 7 O -0.652348 8 H 0.247118 9 H -0.008522 10 H -0.060256 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.429046 2 C 0.078956 3 S -0.102772 7 O -0.405230 Electronic spatial extent (au): = 525.2366 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3114 Y= 0.1959 Z= 2.0038 Tot= 2.0373 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.5491 YY= -32.9595 ZZ= -30.6390 XY= 2.0899 XZ= 2.7205 YZ= -0.6936 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.1666 YY= 1.4230 ZZ= 3.7435 XY= 2.0899 XZ= 2.7205 YZ= -0.6936 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.8480 YYY= 1.0723 ZZZ= 2.2214 XYY= 4.4837 XXY= -0.1043 XXZ= 13.2560 XZZ= 5.2745 YZZ= 0.4979 YYZ= 0.9981 XYZ= 5.3064 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -578.0524 YYYY= -89.6837 ZZZZ= -56.2554 XXXY= 26.8579 XXXZ= 27.3624 YYYX= 1.6101 YYYZ= -1.8634 ZZZX= 1.6998 ZZZY= -1.3325 XXYY= -107.7127 XXZZ= -92.8333 YYZZ= -21.8835 XXYZ= 0.4769 YYXZ= -0.0053 ZZXY= 1.7747 N-N= 1.621409339973D+02 E-N=-1.634167665945D+03 KE= 5.521064810822D+02 Exact polarizability: 63.372 2.596 47.437 0.085 0.514 44.125 Approx polarizability: 81.679 6.221 68.508 -0.158 -1.156 67.846 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000337507 -0.000296356 0.000057568 2 6 -0.000210779 0.001426768 0.000066651 3 16 0.000105930 0.000086945 -0.000022205 4 1 0.000007514 0.000017139 0.000008650 5 1 -0.000004184 -0.000845144 0.000582877 6 1 -0.000090743 -0.000769824 -0.000666354 7 8 -0.000045159 -0.000039260 -0.000069210 8 1 -0.000051622 -0.000022940 0.000016831 9 1 -0.000010950 0.000248881 -0.000145287 10 1 -0.000037515 0.000193791 0.000170479 ------------------------------------------------------------------- Cartesian Forces: Max 0.001426768 RMS 0.000390352 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 17 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.1444119752 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.14D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44377/Gau-3542029.chk" B after Tr= -0.000027 -0.000166 -0.000005 Rot= 1.000000 -0.000006 0.000000 -0.000004 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=83432620. 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. SCF Done: E(RB3LYP) = -553.313231809 A.U. after 8 cycles NFock= 8 Conv=0.29D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.28811032D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404593. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.58D+01 1.77D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.89D+00 6.76D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 9.47D-02 4.92D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 2.99D-04 2.53D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 7.20D-07 1.01D-04. 19 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 7.05D-10 3.12D-06. 5 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 6.97D-13 1.16D-07. 2 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 7.14D-16 5.27D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 51.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85193 -19.13746 -10.23039 -10.21121 -7.93820 Alpha occ. eigenvalues -- -5.90208 -5.89866 -5.89196 -1.03695 -0.80608 Alpha occ. eigenvalues -- -0.70377 -0.62615 -0.52930 -0.48286 -0.44658 Alpha occ. eigenvalues -- -0.42048 -0.39551 -0.35490 -0.34014 -0.29718 Alpha occ. eigenvalues -- -0.24926 Alpha virt. eigenvalues -- -0.01798 0.00256 0.01816 0.02775 0.03226 Alpha virt. eigenvalues -- 0.05294 0.06670 0.07161 0.07296 0.07894 Alpha virt. eigenvalues -- 0.09839 0.10376 0.12089 0.13273 0.15420 Alpha virt. eigenvalues -- 0.16014 0.18265 0.19026 0.20748 0.22213 Alpha virt. eigenvalues -- 0.22993 0.25748 0.27179 0.27895 0.28557 Alpha virt. eigenvalues -- 0.31003 0.33254 0.33587 0.34979 0.38831 Alpha virt. eigenvalues -- 0.39337 0.41077 0.42812 0.45818 0.46552 Alpha virt. eigenvalues -- 0.50298 0.53079 0.56455 0.58147 0.60888 Alpha virt. eigenvalues -- 0.61635 0.64685 0.67303 0.69199 0.72938 Alpha virt. eigenvalues -- 0.77089 0.80845 0.82586 0.84844 0.89124 Alpha virt. eigenvalues -- 0.92404 0.96296 0.99081 1.05467 1.07578 Alpha virt. eigenvalues -- 1.09205 1.18208 1.20347 1.26128 1.26690 Alpha virt. eigenvalues -- 1.34641 1.37117 1.43661 1.46916 1.49674 Alpha virt. eigenvalues -- 1.52860 1.59483 1.66207 1.70456 1.71482 Alpha virt. eigenvalues -- 1.72655 1.77736 1.79804 1.89232 1.92656 Alpha virt. eigenvalues -- 1.99586 2.03453 2.04741 2.10440 2.14605 Alpha virt. eigenvalues -- 2.16899 2.18841 2.22171 2.25337 2.28063 Alpha virt. eigenvalues -- 2.28886 2.30609 2.35699 2.37828 2.40192 Alpha virt. eigenvalues -- 2.47266 2.51995 2.61096 2.67152 2.69745 Alpha virt. eigenvalues -- 2.76971 2.77755 2.80139 2.93331 3.12330 Alpha virt. eigenvalues -- 3.21523 3.25139 3.28878 3.35149 3.41745 Alpha virt. eigenvalues -- 3.44860 3.45941 3.48594 3.52834 3.56901 Alpha virt. eigenvalues -- 3.71813 3.90551 4.18596 4.21736 4.39862 Alpha virt. eigenvalues -- 5.04556 5.36583 5.74442 6.87030 6.95672 Alpha virt. eigenvalues -- 7.00838 7.14240 7.30745 7.90606 17.32576 Alpha virt. eigenvalues -- 17.37401 17.56036 23.85860 23.91962 49.92697 Alpha virt. eigenvalues -- 189.06336 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.012817 0.127626 0.057001 -0.010966 0.003346 -0.042254 2 C 0.127626 5.258672 0.058214 -0.003573 0.351007 0.426716 3 S 0.057001 0.058214 15.856363 0.275364 -0.046542 -0.041318 4 H -0.010966 -0.003573 0.275364 0.657117 -0.006760 0.005158 5 H 0.003346 0.351007 -0.046542 -0.006760 0.613138 -0.034051 6 H -0.042254 0.426716 -0.041318 0.005158 -0.034051 0.541642 7 O 0.185147 -0.044161 0.011288 0.000099 -0.003621 0.001660 8 H -0.005351 -0.010291 0.004967 0.000043 0.005778 -0.000704 9 H 0.430704 -0.038965 -0.001475 -0.000866 0.007115 -0.008419 10 H 0.392082 -0.023637 -0.007381 0.003729 -0.010722 0.007375 7 8 9 10 1 C 0.185147 -0.005351 0.430704 0.392082 2 C -0.044161 -0.010291 -0.038965 -0.023637 3 S 0.011288 0.004967 -0.001475 -0.007381 4 H 0.000099 0.000043 -0.000866 0.003729 5 H -0.003621 0.005778 0.007115 -0.010722 6 H 0.001660 -0.000704 -0.008419 0.007375 7 O 8.114286 0.246443 -0.060358 -0.034808 8 H 0.246443 0.505140 0.011525 -0.011995 9 H -0.060358 0.011525 0.573615 -0.042482 10 H -0.034808 -0.011995 -0.042482 0.623840 Mulliken charges: 1 1 C -0.150153 2 C -0.101607 3 S -0.166480 4 H 0.080656 5 H 0.121312 6 H 0.144195 7 O -0.415975 8 H 0.254446 9 H 0.129606 10 H 0.104000 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.083453 2 C 0.163900 3 S -0.085825 7 O -0.161528 APT charges: 1 1 C 0.498196 2 C 0.125882 3 S -0.120647 4 H 0.016718 5 H -0.046545 6 H 0.000906 7 O -0.652736 8 H 0.247091 9 H -0.008524 10 H -0.060341 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.429332 2 C 0.080243 3 S -0.103929 7 O -0.405645 Electronic spatial extent (au): = 525.1920 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3133 Y= 0.1912 Z= 2.0039 Tot= 2.0372 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.5696 YY= -33.0233 ZZ= -30.5875 XY= 2.0892 XZ= 2.7208 YZ= -0.7008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.1761 YY= 1.3702 ZZ= 3.8059 XY= 2.0892 XZ= 2.7208 YZ= -0.7008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.8651 YYY= 1.0108 ZZZ= 2.2268 XYY= 4.4655 XXY= -0.1009 XXZ= 13.2491 XZZ= 5.2877 YZZ= 0.5380 YYZ= 0.9927 XYZ= 5.3035 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -578.2384 YYYY= -89.7583 ZZZZ= -56.2740 XXXY= 26.8490 XXXZ= 27.3419 YYYX= 1.6317 YYYZ= -1.8707 ZZZX= 1.6946 ZZZY= -1.3260 XXYY= -107.7126 XXZZ= -92.8545 YYZZ= -21.8614 XXYZ= 0.4740 YYXZ= 0.0004 ZZXY= 1.7726 N-N= 1.621444119752D+02 E-N=-1.634176270776D+03 KE= 5.521073850763D+02 Exact polarizability: 63.453 2.578 47.356 0.083 0.508 44.179 Approx polarizability: 81.803 6.193 68.348 -0.161 -1.171 67.965 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000334057 0.000293890 -0.000059169 2 6 0.000208560 -0.001405300 -0.000065195 3 16 -0.000105162 -0.000087231 0.000022926 4 1 -0.000007358 -0.000018339 -0.000007765 5 1 0.000003373 0.000835066 -0.000589992 6 1 0.000089218 0.000759805 0.000674388 7 8 0.000044575 0.000039784 0.000068445 8 1 0.000051666 0.000023326 -0.000017400 9 1 0.000010961 -0.000247637 0.000145189 10 1 0.000038224 -0.000193362 -0.000171426 ------------------------------------------------------------------- Cartesian Forces: Max 0.001405300 RMS 0.000386944 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 17 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.1414316027 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.14D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44377/Gau-3542029.chk" B after Tr= 0.000051 0.000279 0.000018 Rot= 1.000000 -0.000004 0.000002 -0.000025 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=83432620. 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. SCF Done: E(RB3LYP) = -553.313231180 A.U. after 8 cycles NFock= 8 Conv=0.34D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.28438467D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404593. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.58D+01 1.77D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.88D+00 6.74D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 9.43D-02 4.93D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 2.99D-04 2.55D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 7.22D-07 9.91D-05. 19 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 7.07D-10 3.13D-06. 5 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 7.00D-13 1.19D-07. 2 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 7.12D-16 5.21D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 51.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85198 -19.13730 -10.23055 -10.21107 -7.93824 Alpha occ. eigenvalues -- -5.90212 -5.89870 -5.89200 -1.03676 -0.80606 Alpha occ. eigenvalues -- -0.70382 -0.62630 -0.52933 -0.48243 -0.44665 Alpha occ. eigenvalues -- -0.42010 -0.39588 -0.35481 -0.34025 -0.29705 Alpha occ. eigenvalues -- -0.24933 Alpha virt. eigenvalues -- -0.01796 0.00259 0.01813 0.02769 0.03230 Alpha virt. eigenvalues -- 0.05298 0.06668 0.07177 0.07302 0.07903 Alpha virt. eigenvalues -- 0.09839 0.10367 0.12089 0.13272 0.15433 Alpha virt. eigenvalues -- 0.15931 0.18264 0.18993 0.20746 0.22253 Alpha virt. eigenvalues -- 0.23023 0.25711 0.27178 0.27888 0.28582 Alpha virt. eigenvalues -- 0.31027 0.33230 0.33613 0.35022 0.38838 Alpha virt. eigenvalues -- 0.39355 0.41051 0.42812 0.45857 0.46602 Alpha virt. eigenvalues -- 0.50319 0.53060 0.56376 0.58095 0.60913 Alpha virt. eigenvalues -- 0.61636 0.64687 0.67242 0.69249 0.72916 Alpha virt. eigenvalues -- 0.77086 0.80807 0.82616 0.84854 0.89083 Alpha virt. eigenvalues -- 0.92352 0.96316 0.99106 1.05453 1.07598 Alpha virt. eigenvalues -- 1.09291 1.18314 1.20342 1.26093 1.26697 Alpha virt. eigenvalues -- 1.34493 1.37127 1.43629 1.46970 1.49697 Alpha virt. eigenvalues -- 1.52831 1.59724 1.66205 1.70504 1.71507 Alpha virt. eigenvalues -- 1.72548 1.77828 1.79837 1.89246 1.92636 Alpha virt. eigenvalues -- 1.99593 2.03476 2.04626 2.10434 2.14532 Alpha virt. eigenvalues -- 2.16807 2.18871 2.22150 2.25329 2.28412 Alpha virt. eigenvalues -- 2.28991 2.30488 2.35611 2.37826 2.40079 Alpha virt. eigenvalues -- 2.47186 2.52057 2.61121 2.67067 2.69827 Alpha virt. eigenvalues -- 2.76999 2.77885 2.79969 2.93384 3.12217 Alpha virt. eigenvalues -- 3.22025 3.25143 3.28675 3.35004 3.41822 Alpha virt. eigenvalues -- 3.44853 3.45904 3.48638 3.52760 3.56958 Alpha virt. eigenvalues -- 3.71610 3.90576 4.18479 4.21808 4.40144 Alpha virt. eigenvalues -- 5.04580 5.36522 5.74418 6.87059 6.95657 Alpha virt. eigenvalues -- 7.00829 7.14329 7.30758 7.90599 17.32583 Alpha virt. eigenvalues -- 17.37380 17.56037 23.85945 23.91946 49.92715 Alpha virt. eigenvalues -- 189.06331 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.011766 0.126698 0.056975 -0.010972 0.003991 -0.041725 2 C 0.126698 5.260831 0.058444 -0.004004 0.350847 0.426330 3 S 0.056975 0.058444 15.855200 0.275633 -0.046281 -0.040896 4 H -0.010972 -0.004004 0.275633 0.657165 -0.006744 0.005158 5 H 0.003991 0.350847 -0.046281 -0.006744 0.613186 -0.034980 6 H -0.041725 0.426330 -0.040896 0.005158 -0.034980 0.542053 7 O 0.184875 -0.043638 0.011340 0.000096 -0.003566 0.001649 8 H -0.005127 -0.010359 0.004952 0.000044 0.005720 -0.000711 9 H 0.430754 -0.039059 -0.001567 -0.000856 0.007084 -0.008420 10 H 0.392170 -0.024206 -0.007213 0.003732 -0.010702 0.007378 7 8 9 10 1 C 0.184875 -0.005127 0.430754 0.392170 2 C -0.043638 -0.010359 -0.039059 -0.024206 3 S 0.011340 0.004952 -0.001567 -0.007213 4 H 0.000096 0.000044 -0.000856 0.003732 5 H -0.003566 0.005720 0.007084 -0.010702 6 H 0.001649 -0.000711 -0.008420 0.007378 7 O 8.114631 0.246510 -0.060547 -0.035122 8 H 0.246510 0.505148 0.011521 -0.012003 9 H -0.060547 0.011521 0.573465 -0.041878 10 H -0.035122 -0.012003 -0.041878 0.623901 Mulliken charges: 1 1 C -0.149407 2 C -0.101884 3 S -0.166588 4 H 0.080749 5 H 0.121444 6 H 0.144164 7 O -0.416227 8 H 0.254305 9 H 0.129502 10 H 0.103942 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084037 2 C 0.163725 3 S -0.085839 7 O -0.161922 APT charges: 1 1 C 0.497742 2 C 0.126179 3 S -0.120204 4 H 0.016716 5 H -0.047305 6 H 0.000180 7 O -0.652783 8 H 0.246853 9 H -0.007838 10 H -0.059541 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.430363 2 C 0.079055 3 S -0.103488 7 O -0.405930 Electronic spatial extent (au): = 525.2117 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3123 Y= 0.1960 Z= 2.0038 Tot= 2.0375 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.5683 YY= -33.0048 ZZ= -30.5984 XY= 2.0886 XZ= 2.7205 YZ= -0.7006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.1778 YY= 1.3857 ZZ= 3.7921 XY= 2.0886 XZ= 2.7205 YZ= -0.7006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.8280 YYY= 1.0743 ZZZ= 2.2157 XYY= 4.4590 XXY= -0.1123 XXZ= 13.2511 XZZ= 5.3008 YZZ= 0.4896 YYZ= 1.0031 XYZ= 5.3008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -578.2574 YYYY= -89.7108 ZZZZ= -56.2692 XXXY= 26.8374 XXXZ= 27.3511 YYYX= 1.6469 YYYZ= -1.8731 ZZZX= 1.6913 ZZZY= -1.3268 XXYY= -107.7221 XXZZ= -92.8361 YYZZ= -21.8658 XXYZ= 0.4722 YYXZ= 0.0037 ZZXY= 1.7510 N-N= 1.621414316027D+02 E-N=-1.634170998281D+03 KE= 5.521074177534D+02 Exact polarizability: 63.435 2.584 47.371 0.084 0.508 44.169 Approx polarizability: 81.769 6.192 68.375 -0.158 -1.169 67.937 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000280442 0.001475450 0.000095453 2 6 -0.000051681 0.000411628 0.000028282 3 16 -0.000000036 0.000018392 -0.000000016 4 1 -0.000004431 -0.000002562 -0.000001464 5 1 0.000016835 -0.000218872 0.000154601 6 1 -0.000000159 -0.000199729 -0.000176148 7 8 0.000141106 0.000128690 0.000006798 8 1 -0.000002140 0.000013146 0.000002192 9 1 -0.000191772 -0.000868849 0.000610195 10 1 -0.000188165 -0.000757293 -0.000719893 ------------------------------------------------------------------- Cartesian Forces: Max 0.001475450 RMS 0.000404510 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 18 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.1439063738 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.14D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44377/Gau-3542029.chk" B after Tr= -0.000051 -0.000279 -0.000018 Rot= 1.000000 0.000004 -0.000002 0.000025 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=83432620. 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. SCF Done: E(RB3LYP) = -553.313231136 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.28351741D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404593. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.58D+01 1.77D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.88D+00 6.75D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 9.42D-02 4.89D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 2.97D-04 2.55D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 7.17D-07 9.99D-05. 19 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 7.06D-10 3.18D-06. 5 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 7.01D-13 1.17D-07. 2 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 7.22D-16 5.31D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 51.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85200 -19.13760 -10.23035 -10.21125 -7.93827 Alpha occ. eigenvalues -- -5.90215 -5.89872 -5.89202 -1.03703 -0.80611 Alpha occ. eigenvalues -- -0.70385 -0.62653 -0.52905 -0.48258 -0.44699 Alpha occ. eigenvalues -- -0.42018 -0.39597 -0.35441 -0.33998 -0.29736 Alpha occ. eigenvalues -- -0.24938 Alpha virt. eigenvalues -- -0.01791 0.00256 0.01817 0.02758 0.03230 Alpha virt. eigenvalues -- 0.05284 0.06678 0.07184 0.07301 0.07904 Alpha virt. eigenvalues -- 0.09844 0.10372 0.12095 0.13286 0.15420 Alpha virt. eigenvalues -- 0.15929 0.18256 0.19036 0.20756 0.22260 Alpha virt. eigenvalues -- 0.22986 0.25756 0.27174 0.27899 0.28592 Alpha virt. eigenvalues -- 0.31017 0.33227 0.33592 0.34987 0.38838 Alpha virt. eigenvalues -- 0.39312 0.41110 0.42808 0.45845 0.46568 Alpha virt. eigenvalues -- 0.50355 0.53102 0.56400 0.58053 0.60864 Alpha virt. eigenvalues -- 0.61643 0.64734 0.67391 0.69223 0.72956 Alpha virt. eigenvalues -- 0.77077 0.80815 0.82534 0.84861 0.89083 Alpha virt. eigenvalues -- 0.92181 0.96268 0.99157 1.05414 1.07576 Alpha virt. eigenvalues -- 1.09249 1.18250 1.20428 1.26141 1.26658 Alpha virt. eigenvalues -- 1.34833 1.37021 1.43741 1.46954 1.49633 Alpha virt. eigenvalues -- 1.53015 1.59596 1.66243 1.70562 1.71420 Alpha virt. eigenvalues -- 1.72600 1.77658 1.79957 1.89257 1.92739 Alpha virt. eigenvalues -- 1.99438 2.03420 2.04895 2.10328 2.14498 Alpha virt. eigenvalues -- 2.16829 2.18892 2.22154 2.25441 2.28262 Alpha virt. eigenvalues -- 2.28847 2.30776 2.36103 2.37976 2.40426 Alpha virt. eigenvalues -- 2.47065 2.51778 2.60982 2.67053 2.69709 Alpha virt. eigenvalues -- 2.76882 2.78043 2.80040 2.93198 3.12517 Alpha virt. eigenvalues -- 3.21865 3.24982 3.28790 3.34894 3.41580 Alpha virt. eigenvalues -- 3.44842 3.45940 3.48675 3.52792 3.57000 Alpha virt. eigenvalues -- 3.71766 3.90429 4.18545 4.21261 4.40385 Alpha virt. eigenvalues -- 5.04560 5.36614 5.74475 6.87010 6.95696 Alpha virt. eigenvalues -- 7.00901 7.14170 7.30729 7.90609 17.32579 Alpha virt. eigenvalues -- 17.37389 17.56020 23.85932 23.92084 49.92668 Alpha virt. eigenvalues -- 189.06346 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.013815 0.126975 0.058222 -0.010799 0.003337 -0.041833 2 C 0.126975 5.259113 0.057650 -0.003940 0.350939 0.426438 3 S 0.058222 0.057650 15.855076 0.275527 -0.046237 -0.041202 4 H -0.010799 -0.003940 0.275527 0.657045 -0.006747 0.005155 5 H 0.003337 0.350939 -0.046237 -0.006747 0.613270 -0.034654 6 H -0.041833 0.426438 -0.041202 0.005155 -0.034654 0.541904 7 O 0.185795 -0.044639 0.011237 0.000102 -0.003512 0.001696 8 H -0.005867 -0.010028 0.005005 0.000042 0.005742 -0.000714 9 H 0.430062 -0.038076 -0.001507 -0.000883 0.007099 -0.008453 10 H 0.392157 -0.023326 -0.007454 0.003721 -0.010700 0.007366 7 8 9 10 1 C 0.185795 -0.005867 0.430062 0.392157 2 C -0.044639 -0.010028 -0.038076 -0.023326 3 S 0.011237 0.005005 -0.001507 -0.007454 4 H 0.000102 0.000042 -0.000883 0.003721 5 H -0.003512 0.005742 0.007099 -0.010700 6 H 0.001696 -0.000714 -0.008453 0.007366 7 O 8.113371 0.246562 -0.059994 -0.034390 8 H 0.246562 0.504999 0.011506 -0.011951 9 H -0.059994 0.011506 0.573843 -0.043602 10 H -0.034390 -0.011951 -0.043602 0.623912 Mulliken charges: 1 1 C -0.151864 2 C -0.101106 3 S -0.166318 4 H 0.080776 5 H 0.121464 6 H 0.144297 7 O -0.416226 8 H 0.254704 9 H 0.130005 10 H 0.104267 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.082408 2 C 0.164655 3 S -0.085542 7 O -0.161521 APT charges: 1 1 C 0.498251 2 C 0.126377 3 S -0.120004 4 H 0.016794 5 H -0.046803 6 H 0.000569 7 O -0.652306 8 H 0.247353 9 H -0.009190 10 H -0.061042 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.428019 2 C 0.080143 3 S -0.103210 7 O -0.404953 Electronic spatial extent (au): = 525.2169 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3124 Y= 0.1912 Z= 2.0038 Tot= 2.0370 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.5503 YY= -32.9781 ZZ= -30.6282 XY= 2.0906 XZ= 2.7208 YZ= -0.6938 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.1648 YY= 1.4074 ZZ= 3.7574 XY= 2.0906 XZ= 2.7208 YZ= -0.6938 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.8849 YYY= 1.0088 ZZZ= 2.2326 XYY= 4.4901 XXY= -0.0926 XXZ= 13.2540 XZZ= 5.2613 YZZ= 0.5473 YYZ= 0.9875 XYZ= 5.3092 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -578.0338 YYYY= -89.7315 ZZZZ= -56.2601 XXXY= 26.8698 XXXZ= 27.3532 YYYX= 1.5952 YYYZ= -1.8608 ZZZX= 1.7032 ZZZY= -1.3317 XXYY= -107.7033 XXZZ= -92.8516 YYZZ= -21.8789 XXYZ= 0.4787 YYXZ= -0.0086 ZZXY= 1.7968 N-N= 1.621439063738D+02 E-N=-1.634172926415D+03 KE= 5.521064502027D+02 Exact polarizability: 63.390 2.590 47.421 0.084 0.514 44.136 Approx polarizability: 81.713 6.222 68.480 -0.160 -1.158 67.874 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000283170 -0.001493902 -0.000099071 2 6 0.000050224 -0.000410664 -0.000028012 3 16 0.000000199 -0.000019039 0.000000903 4 1 0.000005110 0.000001461 0.000002031 5 1 -0.000017191 0.000217981 -0.000154120 6 1 -0.000000875 0.000199890 0.000177241 7 8 -0.000140074 -0.000128026 -0.000008089 8 1 0.000002794 -0.000012804 -0.000002392 9 1 0.000193199 0.000878960 -0.000603034 10 1 0.000189782 0.000766143 0.000714544 ------------------------------------------------------------------- Cartesian Forces: Max 0.001493902 RMS 0.000407447 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 18 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.0892852932 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.14D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44377/Gau-3542029.chk" B after Tr= 0.000005 -0.000111 0.000184 Rot= 1.000000 0.000015 -0.000031 -0.000018 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=83432620. 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. SCF Done: E(RB3LYP) = -553.313199501 A.U. after 8 cycles NFock= 8 Conv=0.73D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.28361902D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404593. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.58D+01 1.75D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.90D+00 6.67D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 9.51D-02 4.93D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 3.00D-04 2.62D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 7.22D-07 9.96D-05. 19 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 7.07D-10 3.20D-06. 5 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 7.03D-13 1.18D-07. 2 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 7.24D-16 5.28D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 51.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85265 -19.13744 -10.23043 -10.21118 -7.93870 Alpha occ. eigenvalues -- -5.90260 -5.89919 -5.89245 -1.03689 -0.80580 Alpha occ. eigenvalues -- -0.70323 -0.62603 -0.52917 -0.48236 -0.44654 Alpha occ. eigenvalues -- -0.42007 -0.39557 -0.35453 -0.34008 -0.29720 Alpha occ. eigenvalues -- -0.24929 Alpha virt. eigenvalues -- -0.01823 0.00194 0.01816 0.02748 0.03217 Alpha virt. eigenvalues -- 0.05243 0.06664 0.07176 0.07300 0.07906 Alpha virt. eigenvalues -- 0.09815 0.10357 0.12084 0.13271 0.15425 Alpha virt. eigenvalues -- 0.15927 0.18261 0.19018 0.20751 0.22258 Alpha virt. eigenvalues -- 0.23006 0.25733 0.27178 0.27892 0.28595 Alpha virt. eigenvalues -- 0.31039 0.33224 0.33600 0.35003 0.38837 Alpha virt. eigenvalues -- 0.39291 0.41077 0.42742 0.45824 0.46591 Alpha virt. eigenvalues -- 0.50326 0.53060 0.56395 0.58068 0.60816 Alpha virt. eigenvalues -- 0.61618 0.64705 0.67316 0.69235 0.72759 Alpha virt. eigenvalues -- 0.77044 0.80818 0.82571 0.84901 0.89079 Alpha virt. eigenvalues -- 0.92259 0.96293 0.99129 1.05435 1.07591 Alpha virt. eigenvalues -- 1.09272 1.18273 1.20389 1.26100 1.26681 Alpha virt. eigenvalues -- 1.34661 1.37073 1.43667 1.46555 1.49433 Alpha virt. eigenvalues -- 1.52770 1.59739 1.66270 1.70659 1.71471 Alpha virt. eigenvalues -- 1.72585 1.77712 1.79875 1.89106 1.92682 Alpha virt. eigenvalues -- 1.99498 2.03618 2.04705 2.10370 2.14544 Alpha virt. eigenvalues -- 2.16753 2.18958 2.21753 2.25274 2.28329 Alpha virt. eigenvalues -- 2.28877 2.30651 2.35866 2.37907 2.40233 Alpha virt. eigenvalues -- 2.47132 2.51882 2.61036 2.67031 2.69479 Alpha virt. eigenvalues -- 2.76857 2.77952 2.79666 2.93291 3.12372 Alpha virt. eigenvalues -- 3.21904 3.24994 3.28713 3.34915 3.41679 Alpha virt. eigenvalues -- 3.44848 3.45918 3.48664 3.52753 3.56971 Alpha virt. eigenvalues -- 3.71662 3.90492 4.18496 4.21543 4.40257 Alpha virt. eigenvalues -- 5.04570 5.36567 5.74445 6.87035 6.95676 Alpha virt. eigenvalues -- 7.00865 7.14251 7.30745 7.90161 17.32541 Alpha virt. eigenvalues -- 17.37149 17.55972 23.85926 23.92017 49.92692 Alpha virt. eigenvalues -- 189.05756 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.012647 0.127142 0.058624 -0.010702 0.003298 -0.041712 2 C 0.127142 5.260014 0.056591 -0.004249 0.351255 0.426125 3 S 0.058624 0.056591 15.856823 0.275922 -0.046257 -0.040909 4 H -0.010702 -0.004249 0.275922 0.655322 -0.006752 0.005125 5 H 0.003298 0.351255 -0.046257 -0.006752 0.613160 -0.034819 6 H -0.041712 0.426125 -0.040909 0.005125 -0.034819 0.542080 7 O 0.185277 -0.043972 0.011249 0.000091 -0.003530 0.001638 8 H -0.005570 -0.010145 0.004990 0.000044 0.005732 -0.000710 9 H 0.430408 -0.038616 -0.001524 -0.000863 0.007092 -0.008430 10 H 0.392243 -0.023759 -0.007370 0.003743 -0.010691 0.007370 7 8 9 10 1 C 0.185277 -0.005570 0.430408 0.392243 2 C -0.043972 -0.010145 -0.038616 -0.023759 3 S 0.011249 0.004990 -0.001524 -0.007370 4 H 0.000091 0.000044 -0.000863 0.003743 5 H -0.003530 0.005732 0.007092 -0.010691 6 H 0.001638 -0.000710 -0.008430 0.007370 7 O 8.114009 0.246518 -0.060267 -0.034768 8 H 0.246518 0.505102 0.011515 -0.011973 9 H -0.060267 0.011515 0.573651 -0.042726 10 H -0.034768 -0.011973 -0.042726 0.623828 Mulliken charges: 1 1 C -0.151656 2 C -0.100387 3 S -0.168140 4 H 0.082318 5 H 0.121512 6 H 0.144240 7 O -0.416245 8 H 0.254496 9 H 0.129759 10 H 0.104103 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.082206 2 C 0.165365 3 S -0.085822 7 O -0.161749 APT charges: 1 1 C 0.497968 2 C 0.125609 3 S -0.118547 4 H 0.015730 5 H -0.046907 6 H 0.000305 7 O -0.652494 8 H 0.247062 9 H -0.008513 10 H -0.060213 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.429243 2 C 0.079007 3 S -0.102817 7 O -0.405432 Electronic spatial extent (au): = 525.3192 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3125 Y= 0.1952 Z= 2.0014 Tot= 2.0350 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.5689 YY= -32.9989 ZZ= -30.6116 XY= 2.0862 XZ= 2.7283 YZ= -0.7035 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.1758 YY= 1.3943 ZZ= 3.7816 XY= 2.0862 XZ= 2.7283 YZ= -0.7035 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.8979 YYY= 1.0643 ZZZ= 2.2064 XYY= 4.4884 XXY= -0.0870 XXZ= 13.2201 XZZ= 5.2779 YZZ= 0.5124 YYZ= 0.9911 XYZ= 5.3155 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -578.3084 YYYY= -89.7996 ZZZZ= -56.3823 XXXY= 26.7897 XXXZ= 27.4729 YYYX= 1.5816 YYYZ= -1.8292 ZZZX= 1.7329 ZZZY= -1.3107 XXYY= -107.7525 XXZZ= -92.8677 YYZZ= -21.8925 XXYZ= 0.4748 YYXZ= 0.0059 ZZXY= 1.7851 N-N= 1.620892852932D+02 E-N=-1.634054209317D+03 KE= 5.520945446732D+02 Exact polarizability: 63.441 2.606 47.463 0.061 0.425 44.294 Approx polarizability: 81.781 6.217 68.556 -0.158 -1.348 68.213 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010300 0.000014653 -0.000011981 2 6 0.000001908 0.000015219 -0.000062178 3 16 0.000097190 -0.002492608 0.004181122 4 1 -0.000087104 0.002501074 -0.004177917 5 1 -0.000000375 0.000018401 0.000010696 6 1 -0.000015664 -0.000059499 0.000060422 7 8 0.000005428 0.000002078 -0.000003319 8 1 0.000000108 -0.000000614 0.000000542 9 1 -0.000000153 -0.000002807 -0.000001813 10 1 -0.000011638 0.000004103 0.000004425 ------------------------------------------------------------------- Cartesian Forces: Max 0.004181122 RMS 0.001257444 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 19 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.1970987781 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.14D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44377/Gau-3542029.chk" B after Tr= -0.000005 0.000111 -0.000184 Rot= 1.000000 -0.000015 0.000031 0.000018 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=83432620. 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. SCF Done: E(RB3LYP) = -553.313197740 A.U. after 8 cycles NFock= 8 Conv=0.75D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.28439677D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404593. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.58D+01 1.79D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.86D+00 6.81D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 9.34D-02 4.88D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 2.96D-04 2.48D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 7.18D-07 9.93D-05. 19 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 7.05D-10 3.16D-06. 5 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 6.99D-13 1.17D-07. 2 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 7.11D-16 5.23D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 51.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85131 -19.13746 -10.23046 -10.21114 -7.93781 Alpha occ. eigenvalues -- -5.90167 -5.89823 -5.89157 -1.03690 -0.80639 Alpha occ. eigenvalues -- -0.70446 -0.62680 -0.52921 -0.48266 -0.44711 Alpha occ. eigenvalues -- -0.42022 -0.39628 -0.35469 -0.34016 -0.29721 Alpha occ. eigenvalues -- -0.24941 Alpha virt. eigenvalues -- -0.01767 0.00317 0.01815 0.02778 0.03244 Alpha virt. eigenvalues -- 0.05342 0.06682 0.07186 0.07303 0.07901 Alpha virt. eigenvalues -- 0.09867 0.10384 0.12101 0.13288 0.15429 Alpha virt. eigenvalues -- 0.15934 0.18260 0.19010 0.20751 0.22255 Alpha virt. eigenvalues -- 0.23003 0.25736 0.27174 0.27894 0.28579 Alpha virt. eigenvalues -- 0.31006 0.33233 0.33603 0.35005 0.38839 Alpha virt. eigenvalues -- 0.39372 0.41082 0.42876 0.45879 0.46582 Alpha virt. eigenvalues -- 0.50347 0.53103 0.56380 0.58080 0.60955 Alpha virt. eigenvalues -- 0.61665 0.64716 0.67324 0.69238 0.73111 Alpha virt. eigenvalues -- 0.77125 0.80806 0.82583 0.84810 0.89088 Alpha virt. eigenvalues -- 0.92270 0.96290 0.99136 1.05431 1.07583 Alpha virt. eigenvalues -- 1.09268 1.18297 1.20383 1.26135 1.26673 Alpha virt. eigenvalues -- 1.34669 1.37073 1.43694 1.47376 1.49881 Alpha virt. eigenvalues -- 1.53095 1.59571 1.66178 1.70393 1.71456 Alpha virt. eigenvalues -- 1.72551 1.77769 1.79914 1.89413 1.92694 Alpha virt. eigenvalues -- 1.99526 2.03281 2.04823 2.10396 2.14489 Alpha virt. eigenvalues -- 2.16874 2.18801 2.22541 2.25559 2.28360 Alpha virt. eigenvalues -- 2.28967 2.30637 2.35889 2.37863 2.40254 Alpha virt. eigenvalues -- 2.47118 2.51955 2.61067 2.67080 2.70043 Alpha virt. eigenvalues -- 2.77024 2.77960 2.80383 2.93292 3.12371 Alpha virt. eigenvalues -- 3.21984 3.25134 3.28742 3.34984 3.41718 Alpha virt. eigenvalues -- 3.44849 3.45925 3.48647 3.52795 3.56986 Alpha virt. eigenvalues -- 3.71709 3.90511 4.18541 4.21547 4.40267 Alpha virt. eigenvalues -- 5.04569 5.36567 5.74445 6.87034 6.95677 Alpha virt. eigenvalues -- 7.00864 7.14251 7.30741 7.91050 17.32620 Alpha virt. eigenvalues -- 17.37652 17.56083 23.85950 23.92015 49.92690 Alpha virt. eigenvalues -- 189.06930 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.012891 0.126558 0.056537 -0.011067 0.004027 -0.041847 2 C 0.126558 5.259873 0.059547 -0.003691 0.350542 0.426649 3 S 0.056537 0.059547 15.853423 0.275167 -0.046261 -0.041193 4 H -0.011067 -0.003691 0.275167 0.659027 -0.006740 0.005189 5 H 0.004027 0.350542 -0.046261 -0.006740 0.613286 -0.034814 6 H -0.041847 0.426649 -0.041193 0.005189 -0.034814 0.541871 7 O 0.185398 -0.044302 0.011330 0.000107 -0.003548 0.001705 8 H -0.005424 -0.010242 0.004966 0.000042 0.005730 -0.000716 9 H 0.430431 -0.038523 -0.001553 -0.000876 0.007089 -0.008441 10 H 0.392086 -0.023764 -0.007295 0.003711 -0.010708 0.007373 7 8 9 10 1 C 0.185398 -0.005424 0.430431 0.392086 2 C -0.044302 -0.010242 -0.038523 -0.023764 3 S 0.011330 0.004966 -0.001553 -0.007295 4 H 0.000107 0.000042 -0.000876 0.003711 5 H -0.003548 0.005730 0.007089 -0.010708 6 H 0.001705 -0.000716 -0.008441 0.007373 7 O 8.113982 0.246556 -0.060266 -0.034743 8 H 0.246556 0.505043 0.011510 -0.011979 9 H -0.060266 0.011510 0.573610 -0.042732 10 H -0.034743 -0.011979 -0.042732 0.623938 Mulliken charges: 1 1 C -0.149591 2 C -0.102648 3 S -0.164668 4 H 0.079132 5 H 0.121397 6 H 0.144223 7 O -0.416220 8 H 0.254513 9 H 0.129750 10 H 0.104112 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084271 2 C 0.162973 3 S -0.085536 7 O -0.161707 APT charges: 1 1 C 0.498051 2 C 0.126940 3 S -0.121645 4 H 0.017759 5 H -0.047196 6 H 0.000450 7 O -0.652593 8 H 0.247146 9 H -0.008533 10 H -0.060379 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.429139 2 C 0.080194 3 S -0.103886 7 O -0.405446 Electronic spatial extent (au): = 525.1091 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3122 Y= 0.1920 Z= 2.0062 Tot= 2.0394 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.5497 YY= -32.9838 ZZ= -30.6147 XY= 2.0927 XZ= 2.7132 YZ= -0.6908 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.1670 YY= 1.3990 ZZ= 3.7680 XY= 2.0927 XZ= 2.7132 YZ= -0.6908 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.8151 YYY= 1.0189 ZZZ= 2.2418 XYY= 4.4608 XXY= -0.1177 XXZ= 13.2846 XZZ= 5.2844 YZZ= 0.5240 YYZ= 0.9996 XYZ= 5.2942 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -577.9820 YYYY= -89.6423 ZZZZ= -56.1473 XXXY= 26.9163 XXXZ= 27.2326 YYYX= 1.6599 YYYZ= -1.9045 ZZZX= 1.6619 ZZZY= -1.3474 XXYY= -107.6725 XXZZ= -92.8201 YYZZ= -21.8511 XXYZ= 0.4766 YYXZ= -0.0106 ZZXY= 1.7623 N-N= 1.621970987781D+02 E-N=-1.634292078724D+03 KE= 5.521198222321D+02 Exact polarizability: 63.382 2.569 47.329 0.107 0.595 44.012 Approx polarizability: 81.700 6.197 68.299 -0.160 -0.984 67.602 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010360 -0.000014729 0.000011447 2 6 -0.000003094 -0.000016440 0.000062972 3 16 -0.000099780 0.002633789 -0.004414419 4 1 0.000091889 -0.002643281 0.004412723 5 1 -0.000000028 -0.000018875 -0.000009950 6 1 0.000014838 0.000060223 -0.000059944 7 8 -0.000005630 -0.000001147 0.000002501 8 1 0.000000043 0.000000915 -0.000001167 9 1 0.000000013 0.000003599 0.000001104 10 1 0.000012108 -0.000004055 -0.000005266 ------------------------------------------------------------------- Cartesian Forces: Max 0.004414419 RMS 0.001328084 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 19 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.0933929728 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.14D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44377/Gau-3542029.chk" B after Tr= -0.000021 -0.000144 0.000101 Rot= 1.000000 0.000056 0.000012 0.000016 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=83432620. 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. SCF Done: E(RB3LYP) = -553.313186769 A.U. after 9 cycles NFock= 9 Conv=0.64D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.28430732D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404593. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.58D+01 1.77D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.89D+00 6.74D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 9.44D-02 4.92D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 2.99D-04 2.60D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 7.23D-07 9.99D-05. 19 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 7.10D-10 3.14D-06. 5 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 7.05D-13 1.19D-07. 2 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 7.26D-16 5.26D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 51.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85200 -19.13766 -10.23167 -10.21132 -7.93827 Alpha occ. eigenvalues -- -5.90215 -5.89873 -5.89203 -1.03709 -0.80603 Alpha occ. eigenvalues -- -0.70348 -0.62602 -0.52850 -0.48255 -0.44657 Alpha occ. eigenvalues -- -0.42014 -0.39583 -0.35445 -0.33992 -0.29717 Alpha occ. eigenvalues -- -0.24939 Alpha virt. eigenvalues -- -0.01798 0.00258 0.01806 0.02752 0.03224 Alpha virt. eigenvalues -- 0.05285 0.06663 0.07175 0.07299 0.07897 Alpha virt. eigenvalues -- 0.09830 0.10367 0.12086 0.13274 0.15386 Alpha virt. eigenvalues -- 0.15868 0.18236 0.18986 0.20748 0.22197 Alpha virt. eigenvalues -- 0.22997 0.25725 0.27167 0.27880 0.28559 Alpha virt. eigenvalues -- 0.31016 0.33218 0.33601 0.34990 0.38857 Alpha virt. eigenvalues -- 0.39354 0.41082 0.42816 0.45856 0.46566 Alpha virt. eigenvalues -- 0.50329 0.53064 0.56337 0.57987 0.60838 Alpha virt. eigenvalues -- 0.61586 0.64694 0.67021 0.69199 0.72921 Alpha virt. eigenvalues -- 0.77062 0.80802 0.82583 0.84854 0.89088 Alpha virt. eigenvalues -- 0.92230 0.96284 0.99106 1.05417 1.07594 Alpha virt. eigenvalues -- 1.09259 1.18294 1.20398 1.26144 1.26674 Alpha virt. eigenvalues -- 1.34655 1.37029 1.43556 1.46958 1.49637 Alpha virt. eigenvalues -- 1.52872 1.59633 1.66154 1.70471 1.71404 Alpha virt. eigenvalues -- 1.72368 1.77669 1.79793 1.89216 1.92649 Alpha virt. eigenvalues -- 1.99415 2.03431 2.04623 2.10060 2.14402 Alpha virt. eigenvalues -- 2.16636 2.18791 2.22054 2.25343 2.28194 Alpha virt. eigenvalues -- 2.28630 2.30450 2.35454 2.37692 2.40043 Alpha virt. eigenvalues -- 2.46776 2.51713 2.60929 2.67008 2.69856 Alpha virt. eigenvalues -- 2.76889 2.77900 2.80006 2.93149 3.12413 Alpha virt. eigenvalues -- 3.21929 3.24960 3.28679 3.34972 3.41802 Alpha virt. eigenvalues -- 3.44873 3.46163 3.48735 3.52755 3.56994 Alpha virt. eigenvalues -- 3.71532 3.90266 4.17979 4.20362 4.40059 Alpha virt. eigenvalues -- 5.04532 5.36511 5.74400 6.87024 6.95649 Alpha virt. eigenvalues -- 7.00788 7.14187 7.30703 7.90600 17.32579 Alpha virt. eigenvalues -- 17.37384 17.56024 23.85834 23.91039 49.92673 Alpha virt. eigenvalues -- 189.06333 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.018836 0.125927 0.056887 -0.010953 0.003491 -0.041682 2 C 0.125927 5.260217 0.058665 -0.003921 0.351022 0.426112 3 S 0.056887 0.058665 15.854978 0.275647 -0.046260 -0.041080 4 H -0.010953 -0.003921 0.275647 0.656925 -0.006742 0.005153 5 H 0.003491 0.351022 -0.046260 -0.006742 0.613158 -0.034844 6 H -0.041682 0.426112 -0.041080 0.005153 -0.034844 0.542135 7 O 0.184875 -0.044018 0.011262 0.000097 -0.003554 0.001671 8 H -0.005576 -0.010166 0.004970 0.000043 0.005735 -0.000714 9 H 0.429742 -0.038541 -0.001446 -0.000866 0.007089 -0.008434 10 H 0.391901 -0.024362 -0.007361 0.003765 -0.010684 0.007349 7 8 9 10 1 C 0.184875 -0.005576 0.429742 0.391901 2 C -0.044018 -0.010166 -0.038541 -0.024362 3 S 0.011262 0.004970 -0.001446 -0.007361 4 H 0.000097 0.000043 -0.000866 0.003765 5 H -0.003554 0.005735 0.007089 -0.010684 6 H 0.001671 -0.000714 -0.008434 0.007349 7 O 8.113754 0.246634 -0.060283 -0.035206 8 H 0.246634 0.504775 0.011484 -0.011901 9 H -0.060283 0.011484 0.573372 -0.042401 10 H -0.035206 -0.011901 -0.042401 0.624799 Mulliken charges: 1 1 C -0.153447 2 C -0.100934 3 S -0.166261 4 H 0.080851 5 H 0.121589 6 H 0.144333 7 O -0.415233 8 H 0.254716 9 H 0.130286 10 H 0.104100 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.080939 2 C 0.164989 3 S -0.085411 7 O -0.160517 APT charges: 1 1 C 0.502250 2 C 0.125390 3 S -0.119672 4 H 0.016879 5 H -0.046899 6 H 0.000092 7 O -0.653750 8 H 0.247475 9 H -0.009052 10 H -0.062712 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.430485 2 C 0.078583 3 S -0.102793 7 O -0.406275 Electronic spatial extent (au): = 525.3315 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3148 Y= 0.2016 Z= 1.9989 Tot= 2.0335 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.5486 YY= -33.0100 ZZ= -30.6215 XY= 2.0992 XZ= 2.7154 YZ= -0.6904 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.1552 YY= 1.3833 ZZ= 3.7719 XY= 2.0992 XZ= 2.7154 YZ= -0.6904 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.8759 YYY= 1.0995 ZZZ= 2.2005 XYY= 4.4585 XXY= -0.0830 XXZ= 13.2477 XZZ= 5.2751 YZZ= 0.5300 YYZ= 0.9845 XYZ= 5.3100 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -577.9821 YYYY= -89.9179 ZZZZ= -56.3943 XXXY= 26.9095 XXXZ= 27.3413 YYYX= 1.6768 YYYZ= -1.8113 ZZZX= 1.6750 ZZZY= -1.2735 XXYY= -107.7524 XXZZ= -92.8605 YYZZ= -21.9089 XXYZ= 0.4990 YYXZ= -0.0130 ZZXY= 1.7855 N-N= 1.620933929728D+02 E-N=-1.634060344990D+03 KE= 5.520908815890D+02 Exact polarizability: 63.439 2.591 47.508 0.080 0.441 44.256 Approx polarizability: 81.794 6.239 68.599 -0.181 -1.276 68.088 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000429609 -0.004288388 0.003330996 2 6 -0.000021027 0.000273297 -0.000452314 3 16 0.000034616 0.000020674 -0.000017391 4 1 0.000013219 -0.000005501 0.000001790 5 1 0.000017310 0.000062644 0.000080552 6 1 -0.000059725 -0.000324448 0.000424589 7 8 -0.000167267 -0.000066460 -0.000043105 8 1 -0.000026879 0.000007932 -0.000005317 9 1 0.000145973 0.000596829 0.001228056 10 1 0.000493387 0.003723421 -0.004547856 ------------------------------------------------------------------- Cartesian Forces: Max 0.004547856 RMS 0.001494022 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 20 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.1928430367 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.14D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44377/Gau-3542029.chk" B after Tr= 0.000021 0.000144 -0.000101 Rot= 1.000000 -0.000056 -0.000012 -0.000016 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=83432620. 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. SCF Done: E(RB3LYP) = -553.313184458 A.U. after 9 cycles NFock= 9 Conv=0.63D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.28594324D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404593. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.58D+01 1.77D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.88D+00 6.75D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 9.42D-02 4.90D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 2.97D-04 2.51D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 7.16D-07 9.82D-05. 19 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 7.03D-10 3.16D-06. 5 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 6.96D-13 1.18D-07. 2 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 7.08D-16 5.25D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 51.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85197 -19.13724 -10.22921 -10.21100 -7.93824 Alpha occ. eigenvalues -- -5.90212 -5.89869 -5.89200 -1.03670 -0.80616 Alpha occ. eigenvalues -- -0.70422 -0.62682 -0.52990 -0.48247 -0.44707 Alpha occ. eigenvalues -- -0.42015 -0.39602 -0.35478 -0.34032 -0.29724 Alpha occ. eigenvalues -- -0.24931 Alpha virt. eigenvalues -- -0.01790 0.00256 0.01825 0.02775 0.03236 Alpha virt. eigenvalues -- 0.05297 0.06683 0.07186 0.07305 0.07910 Alpha virt. eigenvalues -- 0.09852 0.10372 0.12097 0.13284 0.15459 Alpha virt. eigenvalues -- 0.15998 0.18284 0.19043 0.20755 0.22316 Alpha virt. eigenvalues -- 0.23014 0.25744 0.27185 0.27906 0.28616 Alpha virt. eigenvalues -- 0.31028 0.33240 0.33603 0.35020 0.38818 Alpha virt. eigenvalues -- 0.39313 0.41078 0.42802 0.45846 0.46603 Alpha virt. eigenvalues -- 0.50344 0.53097 0.56432 0.58158 0.60935 Alpha virt. eigenvalues -- 0.61698 0.64723 0.67634 0.69277 0.72950 Alpha virt. eigenvalues -- 0.77102 0.80822 0.82570 0.84856 0.89078 Alpha virt. eigenvalues -- 0.92301 0.96300 0.99160 1.05449 1.07580 Alpha virt. eigenvalues -- 1.09281 1.18275 1.20374 1.26091 1.26680 Alpha virt. eigenvalues -- 1.34675 1.37117 1.43806 1.46965 1.49690 Alpha virt. eigenvalues -- 1.52968 1.59685 1.66297 1.70582 1.71523 Alpha virt. eigenvalues -- 1.72779 1.77822 1.80000 1.89289 1.92724 Alpha virt. eigenvalues -- 1.99612 2.03464 2.04896 2.10668 2.14631 Alpha virt. eigenvalues -- 2.16996 2.18981 2.22243 2.25432 2.28439 Alpha virt. eigenvalues -- 2.29239 2.30851 2.36263 2.38178 2.40427 Alpha virt. eigenvalues -- 2.47490 2.52133 2.61172 2.67101 2.69677 Alpha virt. eigenvalues -- 2.76997 2.78002 2.80004 2.93434 3.12322 Alpha virt. eigenvalues -- 3.21958 3.25169 3.28778 3.34926 3.41584 Alpha virt. eigenvalues -- 3.44829 3.45687 3.48577 3.52794 3.56964 Alpha virt. eigenvalues -- 3.71835 3.90733 4.18830 4.22990 4.40480 Alpha virt. eigenvalues -- 5.04607 5.36623 5.74490 6.87044 6.95703 Alpha virt. eigenvalues -- 7.00940 7.14313 7.30783 7.90607 17.32582 Alpha virt. eigenvalues -- 17.37385 17.56032 23.86034 23.93025 49.92708 Alpha virt. eigenvalues -- 189.06343 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.006658 0.127756 0.058310 -0.010821 0.003840 -0.041875 2 C 0.127756 5.259684 0.057434 -0.004021 0.350770 0.426663 3 S 0.058310 0.057434 15.855293 0.275515 -0.046261 -0.041019 4 H -0.010821 -0.004021 0.275515 0.657281 -0.006750 0.005160 5 H 0.003840 0.350770 -0.046261 -0.006750 0.613288 -0.034789 6 H -0.041875 0.426663 -0.041019 0.005160 -0.034789 0.541811 7 O 0.185792 -0.044251 0.011317 0.000100 -0.003524 0.001671 8 H -0.005414 -0.010219 0.004986 0.000043 0.005726 -0.000711 9 H 0.431103 -0.038596 -0.001634 -0.000873 0.007093 -0.008435 10 H 0.392391 -0.023130 -0.007301 0.003687 -0.010716 0.007392 7 8 9 10 1 C 0.185792 -0.005414 0.431103 0.392391 2 C -0.044251 -0.010219 -0.038596 -0.023130 3 S 0.011317 0.004986 -0.001634 -0.007301 4 H 0.000100 0.000043 -0.000873 0.003687 5 H -0.003524 0.005726 0.007093 -0.010716 6 H 0.001671 -0.000711 -0.008435 0.007392 7 O 8.114218 0.246441 -0.060248 -0.034299 8 H 0.246441 0.505365 0.011541 -0.012050 9 H -0.060248 0.011541 0.573888 -0.043055 10 H -0.034299 -0.012050 -0.043055 0.623030 Mulliken charges: 1 1 C -0.147741 2 C -0.102091 3 S -0.166641 4 H 0.080676 5 H 0.121323 6 H 0.144131 7 O -0.417216 8 H 0.254293 9 H 0.129216 10 H 0.104050 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.085526 2 C 0.163363 3 S -0.085965 7 O -0.162924 APT charges: 1 1 C 0.493821 2 C 0.127148 3 S -0.120536 4 H 0.016634 5 H -0.047203 6 H 0.000660 7 O -0.651354 8 H 0.246741 9 H -0.007988 10 H -0.057922 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.427911 2 C 0.080605 3 S -0.103902 7 O -0.404614 Electronic spatial extent (au): = 525.0967 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3099 Y= 0.1858 Z= 2.0086 Tot= 2.0408 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.5697 YY= -32.9729 ZZ= -30.6049 XY= 2.0802 XZ= 2.7257 YZ= -0.7037 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.1872 YY= 1.4096 ZZ= 3.7776 XY= 2.0802 XZ= 2.7257 YZ= -0.7037 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.8382 YYY= 0.9845 ZZZ= 2.2472 XYY= 4.4905 XXY= -0.1217 XXZ= 13.2572 XZZ= 5.2871 YZZ= 0.5067 YYZ= 1.0058 XYZ= 5.3001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -578.3050 YYYY= -89.5259 ZZZZ= -56.1359 XXXY= 26.7985 XXXZ= 27.3624 YYYX= 1.5659 YYYZ= -1.9215 ZZZX= 1.7188 ZZZY= -1.3837 XXYY= -107.6729 XXZZ= -92.8271 YYZZ= -21.8352 XXYZ= 0.4525 YYXZ= 0.0077 ZZXY= 1.7621 N-N= 1.621928430367D+02 E-N=-1.634285510181D+03 KE= 5.521235023455D+02 Exact polarizability: 63.386 2.583 47.286 0.088 0.579 44.050 Approx polarizability: 81.687 6.175 68.256 -0.138 -1.054 67.724 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000471829 0.004532744 -0.003600553 2 6 0.000020066 -0.000278261 0.000458363 3 16 -0.000034921 -0.000021155 0.000018218 4 1 -0.000012320 0.000004375 -0.000001370 5 1 -0.000017267 -0.000063130 -0.000079836 6 1 0.000059908 0.000326239 -0.000426426 7 8 0.000162220 0.000062843 0.000043808 8 1 0.000026754 -0.000007223 0.000005111 9 1 -0.000147437 -0.000602691 -0.001241450 10 1 -0.000528831 -0.003953739 0.004824135 ------------------------------------------------------------------- Cartesian Forces: Max 0.004824135 RMS 0.001586066 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 20 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.0861051033 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.14D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44377/Gau-3542029.chk" B after Tr= 0.000023 0.000157 0.000045 Rot= 1.000000 -0.000036 -0.000002 0.000002 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=83432620. 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. SCF Done: E(RB3LYP) = -553.313184630 A.U. after 9 cycles NFock= 9 Conv=0.41D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.28768772D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404593. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.59D+01 1.77D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.88D+00 6.75D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 9.44D-02 4.92D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 2.99D-04 2.56D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 7.16D-07 9.93D-05. 19 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 7.09D-10 3.10D-06. 5 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 7.11D-13 1.19D-07. 2 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 7.27D-16 5.21D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 51.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85207 -19.13745 -10.23058 -10.21249 -7.93834 Alpha occ. eigenvalues -- -5.90222 -5.89879 -5.89209 -1.03688 -0.80575 Alpha occ. eigenvalues -- -0.70388 -0.62546 -0.52915 -0.48184 -0.44684 Alpha occ. eigenvalues -- -0.41971 -0.39562 -0.35427 -0.34017 -0.29723 Alpha occ. eigenvalues -- -0.24937 Alpha virt. eigenvalues -- -0.01800 0.00255 0.01805 0.02754 0.03214 Alpha virt. eigenvalues -- 0.05286 0.06670 0.07167 0.07296 0.07891 Alpha virt. eigenvalues -- 0.09836 0.10362 0.12080 0.13265 0.15412 Alpha virt. eigenvalues -- 0.15790 0.18231 0.19006 0.20743 0.22207 Alpha virt. eigenvalues -- 0.23006 0.25727 0.27147 0.27895 0.28580 Alpha virt. eigenvalues -- 0.31006 0.33226 0.33590 0.35066 0.38837 Alpha virt. eigenvalues -- 0.39338 0.41078 0.42796 0.45849 0.46568 Alpha virt. eigenvalues -- 0.50340 0.53069 0.56271 0.57983 0.60877 Alpha virt. eigenvalues -- 0.61607 0.64651 0.67286 0.68879 0.72918 Alpha virt. eigenvalues -- 0.77069 0.80808 0.82588 0.84838 0.89103 Alpha virt. eigenvalues -- 0.92266 0.96285 0.99119 1.05411 1.07567 Alpha virt. eigenvalues -- 1.09259 1.18297 1.20388 1.26143 1.26726 Alpha virt. eigenvalues -- 1.34652 1.37050 1.43685 1.46932 1.49609 Alpha virt. eigenvalues -- 1.52919 1.59384 1.66217 1.70427 1.71391 Alpha virt. eigenvalues -- 1.72485 1.77739 1.79782 1.89218 1.92627 Alpha virt. eigenvalues -- 1.99208 2.03224 2.04746 2.10284 2.14141 Alpha virt. eigenvalues -- 2.16486 2.18758 2.22031 2.25211 2.27720 Alpha virt. eigenvalues -- 2.28765 2.30272 2.35731 2.37713 2.40160 Alpha virt. eigenvalues -- 2.46951 2.51767 2.60993 2.67099 2.69797 Alpha virt. eigenvalues -- 2.76907 2.77985 2.79972 2.93299 3.12401 Alpha virt. eigenvalues -- 3.21950 3.25032 3.28626 3.34932 3.41692 Alpha virt. eigenvalues -- 3.44836 3.45967 3.48974 3.52727 3.57035 Alpha virt. eigenvalues -- 3.71364 3.90487 4.16984 4.21228 4.39938 Alpha virt. eigenvalues -- 5.04564 5.36551 5.74426 6.87028 6.95675 Alpha virt. eigenvalues -- 7.00858 7.14247 7.30743 7.90612 17.32571 Alpha virt. eigenvalues -- 17.37378 17.56035 23.84759 23.91837 49.92688 Alpha virt. eigenvalues -- 189.06347 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.014486 0.125101 0.058060 -0.010825 0.003232 -0.041862 2 C 0.125101 5.266871 0.056966 -0.004175 0.350456 0.425398 3 S 0.058060 0.056966 15.855598 0.275580 -0.046552 -0.041091 4 H -0.010825 -0.004175 0.275580 0.657219 -0.006723 0.005144 5 H 0.003232 0.350456 -0.046552 -0.006723 0.613648 -0.034477 6 H -0.041862 0.425398 -0.041091 0.005144 -0.034477 0.542056 7 O 0.185531 -0.044399 0.011264 0.000100 -0.003588 0.001654 8 H -0.005492 -0.010102 0.004970 0.000043 0.005757 -0.000702 9 H 0.430260 -0.038568 -0.001529 -0.000874 0.007061 -0.008419 10 H 0.391985 -0.023627 -0.007379 0.003740 -0.010689 0.007357 7 8 9 10 1 C 0.185531 -0.005492 0.430260 0.391985 2 C -0.044399 -0.010102 -0.038568 -0.023627 3 S 0.011264 0.004970 -0.001529 -0.007379 4 H 0.000100 0.000043 -0.000874 0.003740 5 H -0.003588 0.005757 0.007061 -0.010689 6 H 0.001654 -0.000702 -0.008419 0.007357 7 O 8.113883 0.246529 -0.060279 -0.034734 8 H 0.246529 0.504969 0.011504 -0.011970 9 H -0.060279 0.011504 0.573699 -0.042737 10 H -0.034734 -0.011970 -0.042737 0.623778 Mulliken charges: 1 1 C -0.150476 2 C -0.103920 3 S -0.165887 4 H 0.080772 5 H 0.121875 6 H 0.144943 7 O -0.415962 8 H 0.254495 9 H 0.129883 10 H 0.104277 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.083685 2 C 0.162898 3 S -0.085115 7 O -0.161467 APT charges: 1 1 C 0.496451 2 C 0.130344 3 S -0.120382 4 H 0.016715 5 H -0.049101 6 H -0.000534 7 O -0.651867 8 H 0.247081 9 H -0.008659 10 H -0.060048 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.427744 2 C 0.080709 3 S -0.103667 7 O -0.404785 Electronic spatial extent (au): = 525.3531 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3087 Y= 0.1881 Z= 2.0020 Tot= 2.0344 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.5596 YY= -33.0065 ZZ= -30.6197 XY= 2.0850 XZ= 2.7185 YZ= -0.7015 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.1644 YY= 1.3888 ZZ= 3.7756 XY= 2.0850 XZ= 2.7185 YZ= -0.7015 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.8304 YYY= 0.9834 ZZZ= 2.2150 XYY= 4.4679 XXY= -0.1167 XXZ= 13.2535 XZZ= 5.2758 YZZ= 0.5116 YYZ= 0.9877 XYZ= 5.3007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -578.0537 YYYY= -89.9125 ZZZZ= -56.4155 XXXY= 26.8345 XXXZ= 27.3443 YYYX= 1.6002 YYYZ= -1.9099 ZZZX= 1.6884 ZZZY= -1.3580 XXYY= -107.7425 XXZZ= -92.8672 YYZZ= -21.9045 XXYZ= 0.4634 YYXZ= -0.0069 ZZXY= 1.7657 N-N= 1.620861051033D+02 E-N=-1.634045645823D+03 KE= 5.520889841477D+02 Exact polarizability: 63.461 2.624 47.513 0.102 0.551 44.280 Approx polarizability: 81.820 6.249 68.595 -0.136 -1.102 68.135 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000092546 -0.000115697 -0.000766614 2 6 0.000597028 0.004747337 0.002065684 3 16 0.000039910 0.000020690 -0.000042397 4 1 -0.000005694 -0.000024285 0.000022976 5 1 -0.000430484 -0.002846734 -0.004613722 6 1 -0.000251649 -0.001873860 0.002557693 7 8 -0.000050008 -0.000032833 0.000015264 8 1 -0.000023910 0.000001098 -0.000023074 9 1 0.000066817 0.000331036 0.000550467 10 1 -0.000034558 -0.000206752 0.000233724 ------------------------------------------------------------------- Cartesian Forces: Max 0.004747337 RMS 0.001505412 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 21 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.2001411759 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.14D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44377/Gau-3542029.chk" B after Tr= -0.000023 -0.000157 -0.000045 Rot= 1.000000 0.000037 0.000002 -0.000002 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=83432620. 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. SCF Done: E(RB3LYP) = -553.313182718 A.U. after 9 cycles NFock= 9 Conv=0.42D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.28526962D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404593. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.57D+01 1.77D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.88D+00 6.74D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 9.41D-02 4.90D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 2.96D-04 2.54D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 7.23D-07 9.88D-05. 19 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 7.04D-10 3.20D-06. 5 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 6.90D-13 1.17D-07. 2 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 7.06D-16 5.29D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 51.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85190 -19.13744 -10.23031 -10.20983 -7.93817 Alpha occ. eigenvalues -- -5.90205 -5.89863 -5.89193 -1.03691 -0.80645 Alpha occ. eigenvalues -- -0.70379 -0.62738 -0.52924 -0.48318 -0.44681 Alpha occ. eigenvalues -- -0.42058 -0.39623 -0.35494 -0.34007 -0.29718 Alpha occ. eigenvalues -- -0.24933 Alpha virt. eigenvalues -- -0.01788 0.00260 0.01825 0.02773 0.03246 Alpha virt. eigenvalues -- 0.05296 0.06676 0.07194 0.07308 0.07916 Alpha virt. eigenvalues -- 0.09847 0.10377 0.12102 0.13293 0.15439 Alpha virt. eigenvalues -- 0.16073 0.18290 0.19022 0.20759 0.22307 Alpha virt. eigenvalues -- 0.23004 0.25742 0.27206 0.27892 0.28595 Alpha virt. eigenvalues -- 0.31038 0.33231 0.33614 0.34943 0.38840 Alpha virt. eigenvalues -- 0.39328 0.41081 0.42822 0.45854 0.46601 Alpha virt. eigenvalues -- 0.50333 0.53092 0.56487 0.58178 0.60900 Alpha virt. eigenvalues -- 0.61671 0.64769 0.67353 0.69606 0.72954 Alpha virt. eigenvalues -- 0.77097 0.80817 0.82565 0.84873 0.89061 Alpha virt. eigenvalues -- 0.92266 0.96298 0.99145 1.05456 1.07608 Alpha virt. eigenvalues -- 1.09281 1.18271 1.20384 1.26092 1.26628 Alpha virt. eigenvalues -- 1.34679 1.37097 1.43679 1.46989 1.49720 Alpha virt. eigenvalues -- 1.52919 1.59937 1.66235 1.70634 1.71529 Alpha virt. eigenvalues -- 1.72662 1.77751 1.80009 1.89287 1.92749 Alpha virt. eigenvalues -- 1.99817 2.03656 2.04779 2.10482 2.14854 Alpha virt. eigenvalues -- 2.17131 2.19023 2.22279 2.25568 2.28673 Alpha virt. eigenvalues -- 2.29280 2.31103 2.36027 2.38098 2.40328 Alpha virt. eigenvalues -- 2.47309 2.52076 2.61112 2.67009 2.69742 Alpha virt. eigenvalues -- 2.76979 2.77914 2.80026 2.93282 3.12334 Alpha virt. eigenvalues -- 3.21942 3.25105 3.28831 3.34965 3.41700 Alpha virt. eigenvalues -- 3.44860 3.45879 3.48342 3.52822 3.56923 Alpha virt. eigenvalues -- 3.72014 3.90516 4.19752 4.22193 4.40596 Alpha virt. eigenvalues -- 5.04574 5.36582 5.74464 6.87041 6.95677 Alpha virt. eigenvalues -- 7.00871 7.14255 7.30744 7.90595 17.32590 Alpha virt. eigenvalues -- 17.37390 17.56021 23.87070 23.92259 49.92694 Alpha virt. eigenvalues -- 189.06328 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.011030 0.128620 0.057116 -0.010947 0.004138 -0.041695 2 C 0.128620 5.252870 0.059170 -0.003765 0.351286 0.427382 3 S 0.057116 0.059170 15.854653 0.275580 -0.045955 -0.041003 4 H -0.010947 -0.003765 0.275580 0.656991 -0.006770 0.005169 5 H 0.004138 0.351286 -0.045955 -0.006770 0.612863 -0.035155 6 H -0.041695 0.427382 -0.041003 0.005169 -0.035155 0.541910 7 O 0.185148 -0.043874 0.011314 0.000097 -0.003495 0.001688 8 H -0.005503 -0.010283 0.004987 0.000043 0.005705 -0.000723 9 H 0.430578 -0.038565 -0.001550 -0.000865 0.007120 -0.008451 10 H 0.392344 -0.023897 -0.007285 0.003713 -0.010711 0.007386 7 8 9 10 1 C 0.185148 -0.005503 0.430578 0.392344 2 C -0.043874 -0.010283 -0.038565 -0.023897 3 S 0.011314 0.004987 -0.001550 -0.007285 4 H 0.000097 0.000043 -0.000865 0.003713 5 H -0.003495 0.005705 0.007120 -0.010711 6 H 0.001688 -0.000723 -0.008451 0.007386 7 O 8.114108 0.246545 -0.060256 -0.034776 8 H 0.246545 0.505173 0.011521 -0.011981 9 H -0.060256 0.011521 0.573560 -0.042721 10 H -0.034776 -0.011981 -0.042721 0.623990 Mulliken charges: 1 1 C -0.150829 2 C -0.098946 3 S -0.167028 4 H 0.080753 5 H 0.120975 6 H 0.143493 7 O -0.416500 8 H 0.254516 9 H 0.129629 10 H 0.103938 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.082737 2 C 0.165521 3 S -0.086275 7 O -0.161984 APT charges: 1 1 C 0.499548 2 C 0.122260 3 S -0.119840 4 H 0.016798 5 H -0.045035 6 H 0.001286 7 O -0.653218 8 H 0.247129 9 H -0.008384 10 H -0.060543 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.430621 2 C 0.078511 3 S -0.103042 7 O -0.406090 Electronic spatial extent (au): = 525.0750 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3159 Y= 0.1988 Z= 2.0056 Tot= 2.0400 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.5586 YY= -32.9763 ZZ= -30.6066 XY= 2.0940 XZ= 2.7228 YZ= -0.6931 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.1781 YY= 1.4042 ZZ= 3.7739 XY= 2.0940 XZ= 2.7228 YZ= -0.6931 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.8821 YYY= 1.0992 ZZZ= 2.2329 XYY= 4.4812 XXY= -0.0884 XXZ= 13.2516 XZZ= 5.2863 YZZ= 0.5246 YYZ= 1.0028 XYZ= 5.3092 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -578.2353 YYYY= -89.5302 ZZZZ= -56.1147 XXXY= 26.8726 XXXZ= 27.3599 YYYX= 1.6415 YYYZ= -1.8251 ZZZX= 1.7059 ZZZY= -1.3010 XXYY= -107.6823 XXZZ= -92.8203 YYZZ= -21.8394 XXYZ= 0.4874 YYXZ= 0.0020 ZZXY= 1.7815 N-N= 1.622001411759D+02 E-N=-1.634300251325D+03 KE= 5.521254040128D+02 Exact polarizability: 63.364 2.551 47.280 0.067 0.472 44.026 Approx polarizability: 81.661 6.166 68.260 -0.182 -1.223 67.678 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000090550 0.000121337 0.000771230 2 6 -0.000636460 -0.004956349 -0.002239959 3 16 -0.000037578 -0.000019258 0.000044004 4 1 0.000006564 0.000023071 -0.000022529 5 1 0.000459121 0.002998176 0.004859815 6 1 0.000258535 0.001926530 -0.002630010 7 8 0.000049692 0.000033026 -0.000016355 8 1 0.000023739 -0.000000615 0.000022517 9 1 -0.000067958 -0.000331985 -0.000554915 10 1 0.000034894 0.000206067 -0.000233796 ------------------------------------------------------------------- Cartesian Forces: Max 0.004956349 RMS 0.001577439 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 21 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.1556987058 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.14D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44377/Gau-3542029.chk" B after Tr= 0.000022 0.000118 0.000003 Rot= 1.000000 0.000116 0.000015 -0.000006 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=83432620. 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. SCF Done: E(RB3LYP) = -553.313181594 A.U. after 9 cycles NFock= 9 Conv=0.33D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.28551561D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404593. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.58D+01 1.77D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.88D+00 6.74D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 9.45D-02 4.91D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 3.00D-04 2.57D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 7.23D-07 9.85D-05. 19 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 7.09D-10 3.14D-06. 5 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 6.92D-13 1.16D-07. 2 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 7.11D-16 5.44D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 51.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85199 -19.13736 -10.22983 -10.21146 -7.93825 Alpha occ. eigenvalues -- -5.90214 -5.89871 -5.89201 -1.03683 -0.80603 Alpha occ. eigenvalues -- -0.70414 -0.62649 -0.52890 -0.48302 -0.44673 Alpha occ. eigenvalues -- -0.42041 -0.39554 -0.35493 -0.34017 -0.29714 Alpha occ. eigenvalues -- -0.24937 Alpha virt. eigenvalues -- -0.01789 0.00259 0.01811 0.02767 0.03235 Alpha virt. eigenvalues -- 0.05291 0.06672 0.07190 0.07304 0.07887 Alpha virt. eigenvalues -- 0.09843 0.10372 0.12091 0.13302 0.15432 Alpha virt. eigenvalues -- 0.15902 0.18313 0.19004 0.20761 0.22272 Alpha virt. eigenvalues -- 0.23015 0.25757 0.27154 0.27897 0.28588 Alpha virt. eigenvalues -- 0.31007 0.33232 0.33604 0.35019 0.38834 Alpha virt. eigenvalues -- 0.39344 0.41069 0.42788 0.45866 0.46571 Alpha virt. eigenvalues -- 0.50350 0.53112 0.56346 0.58083 0.60914 Alpha virt. eigenvalues -- 0.61666 0.64731 0.67536 0.69101 0.72956 Alpha virt. eigenvalues -- 0.77070 0.80808 0.82586 0.84850 0.89076 Alpha virt. eigenvalues -- 0.92271 0.96287 0.99128 1.05443 1.07578 Alpha virt. eigenvalues -- 1.09262 1.18284 1.20415 1.26112 1.26691 Alpha virt. eigenvalues -- 1.34678 1.37089 1.43674 1.46960 1.49660 Alpha virt. eigenvalues -- 1.52965 1.59565 1.66221 1.70526 1.71538 Alpha virt. eigenvalues -- 1.72665 1.77778 1.79893 1.89218 1.92838 Alpha virt. eigenvalues -- 1.99635 2.03390 2.04759 2.10360 2.14721 Alpha virt. eigenvalues -- 2.16671 2.18904 2.22147 2.25378 2.28169 Alpha virt. eigenvalues -- 2.29027 2.30532 2.36283 2.37979 2.40316 Alpha virt. eigenvalues -- 2.47248 2.51983 2.61123 2.66979 2.69848 Alpha virt. eigenvalues -- 2.76938 2.77921 2.80013 2.93289 3.12389 Alpha virt. eigenvalues -- 3.21848 3.25191 3.28726 3.34927 3.41667 Alpha virt. eigenvalues -- 3.44843 3.45821 3.48726 3.52801 3.56964 Alpha virt. eigenvalues -- 3.71676 3.90585 4.18204 4.22210 4.40415 Alpha virt. eigenvalues -- 5.04567 5.36599 5.74522 6.87054 6.95679 Alpha virt. eigenvalues -- 7.00864 7.14290 7.30757 7.90614 17.32580 Alpha virt. eigenvalues -- 17.37387 17.56036 23.85661 23.92540 49.92703 Alpha virt. eigenvalues -- 189.06352 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.008919 0.127296 0.057602 -0.010888 0.003629 -0.042006 2 C 0.127296 5.261740 0.057796 -0.003915 0.350931 0.425994 3 S 0.057602 0.057796 15.855406 0.275454 -0.046180 -0.041158 4 H -0.010888 -0.003915 0.275454 0.657294 -0.006758 0.005138 5 H 0.003629 0.350931 -0.046180 -0.006758 0.612821 -0.034715 6 H -0.042006 0.425994 -0.041158 0.005138 -0.034715 0.542351 7 O 0.185778 -0.044094 0.011318 0.000098 -0.003483 0.001580 8 H -0.005591 -0.010213 0.004978 0.000043 0.005698 -0.000686 9 H 0.430713 -0.038239 -0.001543 -0.000879 0.007108 -0.008417 10 H 0.392381 -0.023737 -0.007356 0.003740 -0.010689 0.007348 7 8 9 10 1 C 0.185778 -0.005591 0.430713 0.392381 2 C -0.044094 -0.010213 -0.038239 -0.023737 3 S 0.011318 0.004978 -0.001543 -0.007356 4 H 0.000098 0.000043 -0.000879 0.003740 5 H -0.003483 0.005698 0.007108 -0.010689 6 H 0.001580 -0.000686 -0.008417 0.007348 7 O 8.113781 0.246702 -0.060059 -0.034851 8 H 0.246702 0.504959 0.011552 -0.011943 9 H -0.060059 0.011552 0.573311 -0.042876 10 H -0.034851 -0.011943 -0.042876 0.624223 Mulliken charges: 1 1 C -0.147833 2 C -0.103558 3 S -0.166316 4 H 0.080673 5 H 0.121639 6 H 0.144573 7 O -0.416769 8 H 0.254501 9 H 0.129329 10 H 0.103761 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.085258 2 C 0.162653 3 S -0.085643 7 O -0.162268 APT charges: 1 1 C 0.496130 2 C 0.127412 3 S -0.120162 4 H 0.016513 5 H -0.046555 6 H -0.000519 7 O -0.652273 8 H 0.247201 9 H -0.007302 10 H -0.060443 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.428384 2 C 0.080338 3 S -0.103649 7 O -0.405073 Electronic spatial extent (au): = 525.1873 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3120 Y= 0.1910 Z= 2.0025 Tot= 2.0356 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.5615 YY= -32.9880 ZZ= -30.6107 XY= 2.0871 XZ= 2.7176 YZ= -0.6918 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.1748 YY= 1.3987 ZZ= 3.7761 XY= 2.0871 XZ= 2.7176 YZ= -0.6918 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.8533 YYY= 1.0075 ZZZ= 2.2216 XYY= 4.4827 XXY= -0.1145 XXZ= 13.2469 XZZ= 5.2857 YZZ= 0.5185 YYZ= 0.9910 XYZ= 5.3073 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -578.1618 YYYY= -89.7089 ZZZZ= -56.2105 XXXY= 26.8312 XXXZ= 27.3433 YYYX= 1.6010 YYYZ= -1.7760 ZZZX= 1.6843 ZZZY= -1.2536 XXYY= -107.7061 XXZZ= -92.8326 YYZZ= -21.8612 XXYZ= 0.5179 YYXZ= -0.0096 ZZXY= 1.7719 N-N= 1.621556987058D+02 E-N=-1.634201440358D+03 KE= 5.521114790665D+02 Exact polarizability: 63.402 2.591 47.394 0.066 0.385 44.108 Approx polarizability: 81.723 6.199 68.419 -0.196 -1.357 67.836 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000419395 0.002170070 0.004758594 2 6 0.000176653 0.001489982 -0.004344090 3 16 0.000020403 0.000042062 -0.000062494 4 1 -0.000017840 -0.000048117 0.000064031 5 1 0.000154607 0.000903270 0.001330444 6 1 -0.000340275 -0.002411751 0.003043418 7 8 0.000056661 -0.000043394 -0.000124910 8 1 -0.000014257 0.000028929 0.000084956 9 1 -0.000507924 -0.002564267 -0.004318594 10 1 0.000052577 0.000433215 -0.000431354 ------------------------------------------------------------------- Cartesian Forces: Max 0.004758594 RMS 0.001754597 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 22 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.1305321687 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.14D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44377/Gau-3542029.chk" B after Tr= -0.000022 -0.000118 -0.000003 Rot= 1.000000 -0.000116 -0.000015 0.000006 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=83432620. 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. SCF Done: E(RB3LYP) = -553.313182167 A.U. after 9 cycles NFock= 9 Conv=0.33D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.28252931D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404593. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.58D+01 1.77D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.88D+00 6.75D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 9.40D-02 4.90D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 2.96D-04 2.53D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 7.15D-07 9.95D-05. 19 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 7.03D-10 3.14D-06. 5 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 7.08D-13 1.20D-07. 2 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 7.23D-16 5.06D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 51.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85199 -19.13754 -10.23106 -10.21087 -7.93826 Alpha occ. eigenvalues -- -5.90214 -5.89871 -5.89201 -1.03696 -0.80615 Alpha occ. eigenvalues -- -0.70355 -0.62637 -0.52948 -0.48199 -0.44691 Alpha occ. eigenvalues -- -0.41990 -0.39631 -0.35428 -0.34008 -0.29727 Alpha occ. eigenvalues -- -0.24934 Alpha virt. eigenvalues -- -0.01799 0.00255 0.01819 0.02759 0.03225 Alpha virt. eigenvalues -- 0.05291 0.06674 0.07171 0.07300 0.07919 Alpha virt. eigenvalues -- 0.09840 0.10367 0.12092 0.13254 0.15421 Alpha virt. eigenvalues -- 0.15956 0.18211 0.19024 0.20742 0.22242 Alpha virt. eigenvalues -- 0.22996 0.25713 0.27197 0.27890 0.28586 Alpha virt. eigenvalues -- 0.31038 0.33226 0.33600 0.34989 0.38842 Alpha virt. eigenvalues -- 0.39323 0.41090 0.42831 0.45836 0.46597 Alpha virt. eigenvalues -- 0.50322 0.53047 0.56425 0.58063 0.60859 Alpha virt. eigenvalues -- 0.61611 0.64687 0.67114 0.69380 0.72919 Alpha virt. eigenvalues -- 0.77094 0.80816 0.82567 0.84859 0.89093 Alpha virt. eigenvalues -- 0.92257 0.96297 0.99136 1.05423 1.07596 Alpha virt. eigenvalues -- 1.09278 1.18285 1.20357 1.26123 1.26664 Alpha virt. eigenvalues -- 1.34652 1.37058 1.43689 1.46963 1.49668 Alpha virt. eigenvalues -- 1.52875 1.59753 1.66228 1.70531 1.71380 Alpha virt. eigenvalues -- 1.72483 1.77713 1.79896 1.89285 1.92540 Alpha virt. eigenvalues -- 1.99392 2.03502 2.04757 2.10401 2.14272 Alpha virt. eigenvalues -- 2.16953 2.18876 2.22154 2.25400 2.28484 Alpha virt. eigenvalues -- 2.28764 2.30817 2.35535 2.37815 2.40162 Alpha virt. eigenvalues -- 2.47012 2.51856 2.60979 2.67124 2.69696 Alpha virt. eigenvalues -- 2.76936 2.77987 2.79994 2.93291 3.12344 Alpha virt. eigenvalues -- 3.22035 3.24952 3.28730 3.34972 3.41724 Alpha virt. eigenvalues -- 3.44846 3.46033 3.48587 3.52749 3.56993 Alpha virt. eigenvalues -- 3.71689 3.90409 4.18651 4.21063 4.40164 Alpha virt. eigenvalues -- 5.04571 5.36535 5.74369 6.87014 6.95674 Alpha virt. eigenvalues -- 7.00865 7.14210 7.30729 7.90593 17.32581 Alpha virt. eigenvalues -- 17.37382 17.56021 23.86212 23.91522 49.92678 Alpha virt. eigenvalues -- 189.06324 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.016634 0.126360 0.057588 -0.010886 0.003714 -0.041550 2 C 0.126360 5.258159 0.058306 -0.004026 0.350856 0.426773 3 S 0.057588 0.058306 15.854862 0.275707 -0.046344 -0.040932 4 H -0.010886 -0.004026 0.275707 0.656918 -0.006733 0.005176 5 H 0.003714 0.350856 -0.046344 -0.006733 0.613626 -0.034916 6 H -0.041550 0.426773 -0.040932 0.005176 -0.034916 0.541620 7 O 0.184894 -0.044178 0.011259 0.000100 -0.003596 0.001762 8 H -0.005404 -0.010171 0.004979 0.000043 0.005762 -0.000739 9 H 0.430115 -0.038893 -0.001533 -0.000861 0.007073 -0.008452 10 H 0.391953 -0.023783 -0.007309 0.003713 -0.010710 0.007394 7 8 9 10 1 C 0.184894 -0.005404 0.430115 0.391953 2 C -0.044178 -0.010171 -0.038893 -0.023783 3 S 0.011259 0.004979 -0.001533 -0.007309 4 H 0.000100 0.000043 -0.000861 0.003713 5 H -0.003596 0.005762 0.007073 -0.010710 6 H 0.001762 -0.000739 -0.008452 0.007394 7 O 8.114209 0.246370 -0.060472 -0.034661 8 H 0.246370 0.505184 0.011473 -0.012007 9 H -0.060472 0.011473 0.573983 -0.042581 10 H -0.034661 -0.012007 -0.042581 0.623538 Mulliken charges: 1 1 C -0.153418 2 C -0.099402 3 S -0.166583 4 H 0.080850 5 H 0.121267 6 H 0.143863 7 O -0.415688 8 H 0.254509 9 H 0.130148 10 H 0.104453 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.081183 2 C 0.165729 3 S -0.085732 7 O -0.161179 APT charges: 1 1 C 0.499910 2 C 0.125163 3 S -0.120044 4 H 0.016997 5 H -0.047559 6 H 0.001256 7 O -0.652817 8 H 0.247011 9 H -0.009765 10 H -0.060152 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.429993 2 C 0.078860 3 S -0.103047 7 O -0.405807 Electronic spatial extent (au): = 525.2410 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3127 Y= 0.1961 Z= 2.0054 Tot= 2.0390 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.5568 YY= -32.9949 ZZ= -30.6157 XY= 2.0921 XZ= 2.7239 YZ= -0.7026 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.1677 YY= 1.3942 ZZ= 3.7735 XY= 2.0921 XZ= 2.7239 YZ= -0.7026 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.8600 YYY= 1.0755 ZZZ= 2.2271 XYY= 4.4663 XXY= -0.0905 XXZ= 13.2584 XZZ= 5.2764 YZZ= 0.5179 YYZ= 1.0001 XYZ= 5.3025 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -578.1269 YYYY= -89.7345 ZZZZ= -56.3196 XXXY= 26.8762 XXXZ= 27.3614 YYYX= 1.6411 YYYZ= -1.9586 ZZZX= 1.7105 ZZZY= -1.4050 XXYY= -107.7190 XXZZ= -92.8551 YYZZ= -21.8827 XXYZ= 0.4328 YYXZ= 0.0051 ZZXY= 1.7756 N-N= 1.621305321687D+02 E-N=-1.634144403306D+03 KE= 5.521029219065D+02 Exact polarizability: 63.422 2.584 47.399 0.103 0.638 44.198 Approx polarizability: 81.758 6.215 68.436 -0.122 -0.970 67.978 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000393715 -0.002042962 -0.004567448 2 6 -0.000192528 -0.001603986 0.004435907 3 16 -0.000020076 -0.000041729 0.000062824 4 1 0.000018738 0.000047058 -0.000063410 5 1 -0.000151313 -0.000887582 -0.001309366 6 1 0.000352600 0.002504434 -0.003155199 7 8 -0.000059009 0.000042187 0.000122640 8 1 0.000014306 -0.000028642 -0.000085253 9 1 0.000483771 0.002449021 0.004127096 10 1 -0.000052776 -0.000437798 0.000432208 ------------------------------------------------------------------- Cartesian Forces: Max 0.004567448 RMS 0.001732450 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 22 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.1681145102 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.14D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44377/Gau-3542029.chk" B after Tr= 0.000006 0.000007 0.000321 Rot= 1.000000 -0.000028 0.000013 -0.000005 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=83432620. 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. SCF Done: E(RB3LYP) = -553.313180544 A.U. after 9 cycles NFock= 9 Conv=0.49D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.28345049D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404593. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.58D+01 1.77D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.88D+00 6.75D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 9.43D-02 4.98D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 3.00D-04 2.55D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 7.14D-07 1.00D-04. 19 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 6.99D-10 3.17D-06. 5 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 6.92D-13 1.18D-07. 2 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 7.21D-16 5.49D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 51.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85199 -19.13738 -10.23004 -10.21099 -7.93826 Alpha occ. eigenvalues -- -5.90214 -5.89871 -5.89202 -1.03685 -0.80620 Alpha occ. eigenvalues -- -0.70405 -0.62677 -0.52915 -0.48263 -0.44668 Alpha occ. eigenvalues -- -0.42024 -0.39654 -0.35495 -0.34006 -0.29711 Alpha occ. eigenvalues -- -0.24933 Alpha virt. eigenvalues -- -0.01796 0.00256 0.01820 0.02773 0.03240 Alpha virt. eigenvalues -- 0.05290 0.06677 0.07181 0.07303 0.07922 Alpha virt. eigenvalues -- 0.09843 0.10368 0.12090 0.13294 0.15422 Alpha virt. eigenvalues -- 0.15953 0.18326 0.18996 0.20753 0.22248 Alpha virt. eigenvalues -- 0.23018 0.25757 0.27192 0.27894 0.28587 Alpha virt. eigenvalues -- 0.31039 0.33228 0.33601 0.35001 0.38843 Alpha virt. eigenvalues -- 0.39329 0.41076 0.42787 0.45852 0.46608 Alpha virt. eigenvalues -- 0.50343 0.53102 0.56414 0.58077 0.60912 Alpha virt. eigenvalues -- 0.61628 0.64674 0.67482 0.69342 0.72953 Alpha virt. eigenvalues -- 0.77101 0.80817 0.82573 0.84852 0.89103 Alpha virt. eigenvalues -- 0.92221 0.96291 0.99136 1.05431 1.07592 Alpha virt. eigenvalues -- 1.09280 1.18264 1.20401 1.26100 1.26662 Alpha virt. eigenvalues -- 1.34697 1.37087 1.43670 1.46960 1.49688 Alpha virt. eigenvalues -- 1.52937 1.59726 1.66229 1.70579 1.71487 Alpha virt. eigenvalues -- 1.72636 1.77735 1.79913 1.89277 1.92878 Alpha virt. eigenvalues -- 1.99421 2.03487 2.04773 2.10395 2.14668 Alpha virt. eigenvalues -- 2.16971 2.18928 2.22182 2.25475 2.28438 Alpha virt. eigenvalues -- 2.28854 2.30848 2.36348 2.37847 2.40353 Alpha virt. eigenvalues -- 2.47256 2.51967 2.61092 2.67059 2.69698 Alpha virt. eigenvalues -- 2.76966 2.78008 2.80063 2.93272 3.12331 Alpha virt. eigenvalues -- 3.22096 3.25001 3.28712 3.34936 3.41705 Alpha virt. eigenvalues -- 3.44908 3.45823 3.48577 3.52762 3.56953 Alpha virt. eigenvalues -- 3.71747 3.90555 4.18867 4.22011 4.40488 Alpha virt. eigenvalues -- 5.04562 5.36581 5.74514 6.87047 6.95672 Alpha virt. eigenvalues -- 7.00849 7.14297 7.30754 7.90595 17.32578 Alpha virt. eigenvalues -- 17.37384 17.56025 23.86102 23.92399 49.92700 Alpha virt. eigenvalues -- 189.06328 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.008938 0.128491 0.057546 -0.010798 0.003146 -0.041330 2 C 0.128491 5.257182 0.058268 -0.004137 0.351391 0.426541 3 S 0.057546 0.058268 15.855047 0.275757 -0.046391 -0.040965 4 H -0.010798 -0.004137 0.275757 0.656826 -0.006728 0.005177 5 H 0.003146 0.351391 -0.046391 -0.006728 0.613544 -0.034856 6 H -0.041330 0.426541 -0.040965 0.005177 -0.034856 0.541622 7 O 0.185660 -0.044070 0.011317 0.000099 -0.003579 0.001726 8 H -0.005531 -0.010228 0.004968 0.000044 0.005740 -0.000718 9 H 0.430453 -0.038184 -0.001523 -0.000871 0.007090 -0.008436 10 H 0.392697 -0.024054 -0.007386 0.003722 -0.010693 0.007387 7 8 9 10 1 C 0.185660 -0.005531 0.430453 0.392697 2 C -0.044070 -0.010228 -0.038184 -0.024054 3 S 0.011317 0.004968 -0.001523 -0.007386 4 H 0.000099 0.000044 -0.000871 0.003722 5 H -0.003579 0.005740 0.007090 -0.010693 6 H 0.001726 -0.000718 -0.008436 0.007387 7 O 8.113764 0.246757 -0.060089 -0.034865 8 H 0.246757 0.504826 0.011550 -0.011958 9 H -0.060089 0.011550 0.573490 -0.042846 10 H -0.034865 -0.011958 -0.042846 0.624179 Mulliken charges: 1 1 C -0.149272 2 C -0.101199 3 S -0.166637 4 H 0.080908 5 H 0.121335 6 H 0.143851 7 O -0.416720 8 H 0.254550 9 H 0.129366 10 H 0.103816 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.083911 2 C 0.163988 3 S -0.085730 7 O -0.162170 APT charges: 1 1 C 0.497357 2 C 0.126617 3 S -0.120652 4 H 0.017065 5 H -0.047649 6 H 0.000958 7 O -0.652718 8 H 0.247302 9 H -0.007819 10 H -0.060461 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.429077 2 C 0.079925 3 S -0.103587 7 O -0.405416 Electronic spatial extent (au): = 525.1591 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3112 Y= 0.1926 Z= 1.9975 Tot= 2.0307 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.5572 YY= -32.9870 ZZ= -30.6117 XY= 2.0872 XZ= 2.7135 YZ= -0.6965 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.1719 YY= 1.3983 ZZ= 3.7736 XY= 2.0872 XZ= 2.7135 YZ= -0.6965 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.8616 YYY= 1.0345 ZZZ= 2.1793 XYY= 4.4759 XXY= -0.1039 XXZ= 13.2415 XZZ= 5.2797 YZZ= 0.5168 YYZ= 0.9805 XYZ= 5.3076 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -578.1584 YYYY= -89.6592 ZZZZ= -56.2070 XXXY= 26.8393 XXXZ= 27.3169 YYYX= 1.6042 YYYZ= -1.8735 ZZZX= 1.6652 ZZZY= -1.3419 XXYY= -107.6939 XXZZ= -92.8279 YYZZ= -21.8644 XXYZ= 0.4708 YYXZ= -0.0160 ZZXY= 1.7721 N-N= 1.621681145102D+02 E-N=-1.634228166841D+03 KE= 5.521152632569D+02 Exact polarizability: 63.406 2.595 47.356 0.109 0.535 44.091 Approx polarizability: 81.735 6.214 68.366 -0.149 -1.129 67.804 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000302284 0.001330660 0.004605680 2 6 -0.000098806 -0.001054956 0.005638599 3 16 -0.000042877 -0.000057636 0.000030445 4 1 0.000029034 0.000049854 -0.000067907 5 1 -0.000218626 -0.001561166 -0.002352346 6 1 0.000347032 0.002612855 -0.003258255 7 8 0.000036818 -0.000027597 -0.000150166 8 1 -0.000040418 0.000023260 0.000069249 9 1 -0.000392595 -0.002141340 -0.003591726 10 1 0.000078154 0.000826066 -0.000923571 ------------------------------------------------------------------- Cartesian Forces: Max 0.005638599 RMS 0.001833032 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 23 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.1181234063 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.14D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44377/Gau-3542029.chk" B after Tr= -0.000006 -0.000007 -0.000321 Rot= 1.000000 0.000028 -0.000013 0.000005 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=83432620. 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. SCF Done: E(RB3LYP) = -553.313181558 A.U. after 9 cycles NFock= 9 Conv=0.48D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.28455996D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404593. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.58D+01 1.77D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.88D+00 6.75D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 9.42D-02 4.84D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 2.96D-04 2.55D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 7.25D-07 9.95D-05. 19 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 7.14D-10 3.12D-06. 5 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 7.09D-13 1.17D-07. 2 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 7.13D-16 5.00D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 51.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85198 -19.13751 -10.23085 -10.21133 -7.93825 Alpha occ. eigenvalues -- -5.90213 -5.89871 -5.89201 -1.03694 -0.80599 Alpha occ. eigenvalues -- -0.70364 -0.62608 -0.52923 -0.48239 -0.44696 Alpha occ. eigenvalues -- -0.42005 -0.39531 -0.35427 -0.34018 -0.29730 Alpha occ. eigenvalues -- -0.24938 Alpha virt. eigenvalues -- -0.01791 0.00258 0.01811 0.02754 0.03220 Alpha virt. eigenvalues -- 0.05293 0.06668 0.07180 0.07300 0.07885 Alpha virt. eigenvalues -- 0.09840 0.10371 0.12092 0.13263 0.15428 Alpha virt. eigenvalues -- 0.15909 0.18195 0.19032 0.20749 0.22267 Alpha virt. eigenvalues -- 0.22992 0.25713 0.27160 0.27893 0.28587 Alpha virt. eigenvalues -- 0.31005 0.33230 0.33603 0.35008 0.38833 Alpha virt. eigenvalues -- 0.39338 0.41084 0.42831 0.45850 0.46561 Alpha virt. eigenvalues -- 0.50329 0.53059 0.56358 0.58066 0.60862 Alpha virt. eigenvalues -- 0.61648 0.64742 0.67169 0.69144 0.72920 Alpha virt. eigenvalues -- 0.77062 0.80807 0.82581 0.84858 0.89064 Alpha virt. eigenvalues -- 0.92308 0.96293 0.99129 1.05435 1.07582 Alpha virt. eigenvalues -- 1.09261 1.18306 1.20371 1.26135 1.26691 Alpha virt. eigenvalues -- 1.34634 1.37060 1.43694 1.46964 1.49640 Alpha virt. eigenvalues -- 1.52902 1.59591 1.66221 1.70477 1.71444 Alpha virt. eigenvalues -- 1.72500 1.77754 1.79876 1.89228 1.92493 Alpha virt. eigenvalues -- 1.99612 2.03401 2.04746 2.10357 2.14344 Alpha virt. eigenvalues -- 2.16644 2.18835 2.22120 2.25307 2.28200 Alpha virt. eigenvalues -- 2.29008 2.30484 2.35438 2.37955 2.40124 Alpha virt. eigenvalues -- 2.46998 2.51876 2.61011 2.67048 2.69840 Alpha virt. eigenvalues -- 2.76919 2.77893 2.79940 2.93307 3.12403 Alpha virt. eigenvalues -- 3.21772 3.25150 3.28749 3.34963 3.41685 Alpha virt. eigenvalues -- 3.44797 3.46016 3.48735 3.52790 3.57003 Alpha virt. eigenvalues -- 3.71612 3.90438 4.18188 4.21073 4.40087 Alpha virt. eigenvalues -- 5.04577 5.36553 5.74376 6.87021 6.95681 Alpha virt. eigenvalues -- 7.00880 7.14204 7.30732 7.90612 17.32583 Alpha virt. eigenvalues -- 17.37385 17.56031 23.85792 23.91646 49.92682 Alpha virt. eigenvalues -- 189.06348 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.016620 0.125165 0.057644 -0.010977 0.004199 -0.042228 2 C 0.125165 5.262716 0.057836 -0.003804 0.350388 0.426228 3 S 0.057644 0.057836 15.855218 0.275403 -0.046130 -0.041124 4 H -0.010977 -0.003804 0.275403 0.657385 -0.006763 0.005137 5 H 0.004199 0.350388 -0.046130 -0.006763 0.612914 -0.034775 6 H -0.042228 0.426228 -0.041124 0.005137 -0.034775 0.542349 7 O 0.185014 -0.044203 0.011261 0.000098 -0.003500 0.001616 8 H -0.005463 -0.010157 0.004989 0.000042 0.005720 -0.000707 9 H 0.430381 -0.038954 -0.001553 -0.000868 0.007091 -0.008435 10 H 0.391634 -0.023467 -0.007278 0.003731 -0.010707 0.007356 7 8 9 10 1 C 0.185014 -0.005463 0.430381 0.391634 2 C -0.044203 -0.010157 -0.038954 -0.023467 3 S 0.011261 0.004989 -0.001553 -0.007278 4 H 0.000098 0.000042 -0.000868 0.003731 5 H -0.003500 0.005720 0.007091 -0.010707 6 H 0.001616 -0.000707 -0.008435 0.007356 7 O 8.114226 0.246316 -0.060442 -0.034646 8 H 0.246316 0.505318 0.011475 -0.011993 9 H -0.060442 0.011475 0.573792 -0.042612 10 H -0.034646 -0.011993 -0.042612 0.623587 Mulliken charges: 1 1 C -0.151990 2 C -0.101748 3 S -0.166265 4 H 0.080616 5 H 0.121563 6 H 0.144584 7 O -0.415740 8 H 0.254460 9 H 0.130124 10 H 0.104396 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.082531 2 C 0.164399 3 S -0.085649 7 O -0.161280 APT charges: 1 1 C 0.498668 2 C 0.125960 3 S -0.119556 4 H 0.016446 5 H -0.046466 6 H -0.000221 7 O -0.652370 8 H 0.246909 9 H -0.009236 10 H -0.060133 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.429299 2 C 0.079273 3 S -0.103110 7 O -0.405461 Electronic spatial extent (au): = 525.2691 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3135 Y= 0.1945 Z= 2.0103 Tot= 2.0438 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.5612 YY= -32.9959 ZZ= -30.6146 XY= 2.0919 XZ= 2.7279 YZ= -0.6980 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.1706 YY= 1.3946 ZZ= 3.7760 XY= 2.0919 XZ= 2.7279 YZ= -0.6980 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.8515 YYY= 1.0484 ZZZ= 2.2691 XYY= 4.4732 XXY= -0.1012 XXZ= 13.2637 XZZ= 5.2825 YZZ= 0.5195 YYZ= 1.0104 XYZ= 5.3022 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -578.1304 YYYY= -89.7844 ZZZZ= -56.3227 XXXY= 26.8681 XXXZ= 27.3876 YYYX= 1.6378 YYYZ= -1.8611 ZZZX= 1.7294 ZZZY= -1.3167 XXYY= -107.7312 XXZZ= -92.8596 YYZZ= -21.8795 XXYZ= 0.4800 YYXZ= 0.0113 ZZXY= 1.7753 N-N= 1.621181234063D+02 E-N=-1.634117695511D+03 KE= 5.520991398454D+02 Exact polarizability: 63.418 2.580 47.437 0.059 0.487 44.214 Approx polarizability: 81.746 6.200 68.488 -0.169 -1.198 68.009 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000282541 -0.001233834 -0.004484410 2 6 0.000075171 0.000905738 -0.005582637 3 16 0.000044007 0.000058358 -0.000030000 4 1 -0.000028079 -0.000051014 0.000068461 5 1 0.000226968 0.001606472 0.002415565 6 1 -0.000333822 -0.002512812 0.003140829 7 8 -0.000038765 0.000026726 0.000148393 8 1 0.000040420 -0.000022846 -0.000069689 9 1 0.000376071 0.002061209 0.003460773 10 1 -0.000079430 -0.000837997 0.000932714 ------------------------------------------------------------------- Cartesian Forces: Max 0.005582637 RMS 0.001793067 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 23 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.0902371471 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.14D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44377/Gau-3542029.chk" B after Tr= 0.000048 0.000088 0.000195 Rot= 1.000000 -0.000010 0.000044 -0.000019 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=83432620. 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. SCF Done: E(RB3LYP) = -553.313149950 A.U. after 9 cycles NFock= 9 Conv=0.29D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.28385796D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404593. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.58D+01 1.77D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.89D+00 6.75D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 9.44D-02 4.91D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 2.99D-04 2.55D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 7.19D-07 1.00D-04. 19 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 7.06D-10 3.16D-06. 5 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 7.04D-13 1.17D-07. 2 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 7.23D-16 5.29D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 51.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85193 -19.13827 -10.23032 -10.21109 -7.93820 Alpha occ. eigenvalues -- -5.90208 -5.89866 -5.89196 -1.03505 -0.80586 Alpha occ. eigenvalues -- -0.70327 -0.62602 -0.52840 -0.48212 -0.44670 Alpha occ. eigenvalues -- -0.42003 -0.39582 -0.35447 -0.33992 -0.29691 Alpha occ. eigenvalues -- -0.24929 Alpha virt. eigenvalues -- -0.01830 0.00243 0.01785 0.02756 0.03232 Alpha virt. eigenvalues -- 0.05281 0.06673 0.07180 0.07302 0.07905 Alpha virt. eigenvalues -- 0.09843 0.10362 0.12061 0.13276 0.15348 Alpha virt. eigenvalues -- 0.15933 0.18164 0.19003 0.20756 0.22256 Alpha virt. eigenvalues -- 0.23019 0.25737 0.27169 0.27903 0.28589 Alpha virt. eigenvalues -- 0.31021 0.33217 0.33600 0.35007 0.38844 Alpha virt. eigenvalues -- 0.39338 0.41073 0.42810 0.45842 0.46577 Alpha virt. eigenvalues -- 0.50215 0.52831 0.56393 0.58076 0.60798 Alpha virt. eigenvalues -- 0.61591 0.64693 0.67312 0.69244 0.72937 Alpha virt. eigenvalues -- 0.77078 0.80818 0.82580 0.84856 0.89057 Alpha virt. eigenvalues -- 0.92280 0.96341 0.99122 1.05445 1.07623 Alpha virt. eigenvalues -- 1.09305 1.18315 1.20397 1.26125 1.26667 Alpha virt. eigenvalues -- 1.34522 1.36990 1.43713 1.46967 1.49714 Alpha virt. eigenvalues -- 1.52957 1.59664 1.66241 1.70518 1.71303 Alpha virt. eigenvalues -- 1.72475 1.77687 1.79864 1.89245 1.92414 Alpha virt. eigenvalues -- 1.99312 2.03436 2.04503 2.10032 2.14514 Alpha virt. eigenvalues -- 2.16750 2.18885 2.22147 2.25397 2.28323 Alpha virt. eigenvalues -- 2.28841 2.30645 2.35902 2.37873 2.40225 Alpha virt. eigenvalues -- 2.47157 2.51856 2.60708 2.67073 2.69705 Alpha virt. eigenvalues -- 2.76937 2.77948 2.79950 2.91958 3.12244 Alpha virt. eigenvalues -- 3.21935 3.25059 3.28720 3.34874 3.41662 Alpha virt. eigenvalues -- 3.44803 3.45892 3.48620 3.52681 3.56967 Alpha virt. eigenvalues -- 3.71703 3.90514 4.18523 4.21553 4.40266 Alpha virt. eigenvalues -- 5.04550 5.36069 5.72445 6.87044 6.95758 Alpha virt. eigenvalues -- 7.00882 7.14247 7.31049 7.90609 17.32586 Alpha virt. eigenvalues -- 17.37389 17.56034 23.85940 23.92049 49.92147 Alpha virt. eigenvalues -- 189.06344 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.012358 0.127414 0.057493 -0.010867 0.003675 -0.041743 2 C 0.127414 5.259771 0.057730 -0.003961 0.350806 0.426397 3 S 0.057493 0.057730 15.855531 0.275542 -0.046212 -0.041107 4 H -0.010867 -0.003961 0.275542 0.657146 -0.006747 0.005158 5 H 0.003675 0.350806 -0.046212 -0.006747 0.613370 -0.034828 6 H -0.041743 0.426397 -0.041107 0.005158 -0.034828 0.542017 7 O 0.185545 -0.044581 0.011361 0.000104 -0.003538 0.001713 8 H -0.005816 -0.010147 0.005045 0.000039 0.005788 -0.000742 9 H 0.430331 -0.038640 -0.001426 -0.000871 0.007096 -0.008438 10 H 0.392250 -0.023850 -0.007371 0.003729 -0.010709 0.007375 7 8 9 10 1 C 0.185545 -0.005816 0.430331 0.392250 2 C -0.044581 -0.010147 -0.038640 -0.023850 3 S 0.011361 0.005045 -0.001426 -0.007371 4 H 0.000104 0.000039 -0.000871 0.003729 5 H -0.003538 0.005788 0.007096 -0.010709 6 H 0.001713 -0.000742 -0.008438 0.007375 7 O 8.117267 0.244401 -0.060278 -0.034694 8 H 0.244401 0.506639 0.011526 -0.012132 9 H -0.060278 0.011526 0.573699 -0.042771 10 H -0.034694 -0.012132 -0.042771 0.624104 Mulliken charges: 1 1 C -0.150639 2 C -0.100940 3 S -0.166586 4 H 0.080727 5 H 0.121298 6 H 0.144198 7 O -0.417299 8 H 0.255398 9 H 0.129773 10 H 0.104069 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.083203 2 C 0.164557 3 S -0.085859 7 O -0.161901 APT charges: 1 1 C 0.496988 2 C 0.126467 3 S -0.120256 4 H 0.016719 5 H -0.047114 6 H 0.000322 7 O -0.648943 8 H 0.244872 9 H -0.008778 10 H -0.060277 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.427933 2 C 0.079675 3 S -0.103537 7 O -0.404071 Electronic spatial extent (au): = 525.2894 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3180 Y= 0.1966 Z= 2.0096 Tot= 2.0440 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.5540 YY= -32.9991 ZZ= -30.6034 XY= 2.0995 XZ= 2.7398 YZ= -0.6873 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.1685 YY= 1.3864 ZZ= 3.7821 XY= 2.0995 XZ= 2.7398 YZ= -0.6873 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.8612 YYY= 1.0309 ZZZ= 2.2262 XYY= 4.4626 XXY= -0.0746 XXZ= 13.3018 XZZ= 5.3151 YZZ= 0.5274 YYZ= 0.9930 XYZ= 5.3318 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -578.3218 YYYY= -89.7627 ZZZZ= -56.3177 XXXY= 26.9192 XXXZ= 27.4563 YYYX= 1.5943 YYYZ= -1.8801 ZZZX= 1.7044 ZZZY= -1.3307 XXYY= -107.7523 XXZZ= -92.7688 YYZZ= -21.8857 XXYZ= 0.5438 YYXZ= -0.0054 ZZXY= 1.7998 N-N= 1.620902371471D+02 E-N=-1.634062494605D+03 KE= 5.520901539656D+02 Exact polarizability: 63.484 2.622 47.436 0.138 0.558 44.248 Approx polarizability: 81.809 6.244 68.492 -0.109 -1.077 68.094 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000113774 0.000073795 0.000303282 2 6 -0.000011470 -0.000039207 -0.000029022 3 16 -0.000017993 0.000001641 0.000001049 4 1 0.000001044 -0.000001112 -0.000001168 5 1 0.000013988 0.000002069 0.000018868 6 1 0.000001019 0.000001534 0.000001543 7 8 0.002351205 0.003974568 0.008612402 8 1 -0.002189657 -0.003950210 -0.008732340 9 1 -0.000003784 -0.000062698 -0.000141649 10 1 -0.000030577 -0.000000381 -0.000032964 ------------------------------------------------------------------- Cartesian Forces: Max 0.008732340 RMS 0.002531740 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 24 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.1964506011 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.14D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44377/Gau-3542029.chk" B after Tr= -0.000048 -0.000088 -0.000195 Rot= 1.000000 0.000010 -0.000044 0.000019 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=83432620. 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. SCF Done: E(RB3LYP) = -553.313145214 A.U. after 9 cycles NFock= 9 Conv=0.29D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.28477189D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404593. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.57D+01 1.77D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.87D+00 6.74D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 9.41D-02 4.90D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 2.97D-04 2.56D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 7.20D-07 9.80D-05. 19 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 7.06D-10 3.15D-06. 5 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 6.97D-13 1.19D-07. 2 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 7.10D-16 5.22D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 51.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85204 -19.13661 -10.23057 -10.21123 -7.93831 Alpha occ. eigenvalues -- -5.90219 -5.89877 -5.89207 -1.03881 -0.80632 Alpha occ. eigenvalues -- -0.70441 -0.62682 -0.52998 -0.48288 -0.44694 Alpha occ. eigenvalues -- -0.42027 -0.39604 -0.35475 -0.34032 -0.29750 Alpha occ. eigenvalues -- -0.24942 Alpha virt. eigenvalues -- -0.01760 0.00270 0.01845 0.02771 0.03228 Alpha virt. eigenvalues -- 0.05301 0.06673 0.07182 0.07302 0.07902 Alpha virt. eigenvalues -- 0.09839 0.10377 0.12120 0.13282 0.15501 Alpha virt. eigenvalues -- 0.15928 0.18357 0.19033 0.20747 0.22258 Alpha virt. eigenvalues -- 0.22991 0.25732 0.27184 0.27885 0.28585 Alpha virt. eigenvalues -- 0.31022 0.33239 0.33604 0.35002 0.38832 Alpha virt. eigenvalues -- 0.39328 0.41085 0.42808 0.45857 0.46591 Alpha virt. eigenvalues -- 0.50436 0.53350 0.56383 0.58072 0.60974 Alpha virt. eigenvalues -- 0.61711 0.64729 0.67331 0.69228 0.72935 Alpha virt. eigenvalues -- 0.77087 0.80805 0.82573 0.84855 0.89111 Alpha virt. eigenvalues -- 0.92247 0.96242 0.99143 1.05420 1.07547 Alpha virt. eigenvalues -- 1.09241 1.18256 1.20376 1.26110 1.26687 Alpha virt. eigenvalues -- 1.34811 1.37159 1.43654 1.46956 1.49613 Alpha virt. eigenvalues -- 1.52881 1.59655 1.66208 1.70541 1.71601 Alpha virt. eigenvalues -- 1.72666 1.77804 1.79925 1.89260 1.92950 Alpha virt. eigenvalues -- 1.99706 2.03455 2.05027 2.10733 2.14518 Alpha virt. eigenvalues -- 2.16893 2.18889 2.22164 2.25385 2.28368 Alpha virt. eigenvalues -- 2.28991 2.30642 2.35851 2.37907 2.40247 Alpha virt. eigenvalues -- 2.47089 2.51979 2.61409 2.67042 2.69826 Alpha virt. eigenvalues -- 2.76952 2.77961 2.80053 2.94699 3.12528 Alpha virt. eigenvalues -- 3.21955 3.25068 3.28736 3.35021 3.41736 Alpha virt. eigenvalues -- 3.44897 3.45951 3.48692 3.52873 3.56989 Alpha virt. eigenvalues -- 3.71668 3.90487 4.18513 4.21537 4.40258 Alpha virt. eigenvalues -- 5.04593 5.37018 5.76541 6.87010 6.95585 Alpha virt. eigenvalues -- 7.00847 7.14238 7.30434 7.90599 17.32575 Alpha virt. eigenvalues -- 17.37379 17.56022 23.85937 23.91983 49.93281 Alpha virt. eigenvalues -- 189.06332 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.013154 0.126296 0.057697 -0.010905 0.003658 -0.041816 2 C 0.126296 5.260116 0.058368 -0.003983 0.350986 0.426375 3 S 0.057697 0.058368 15.854742 0.275621 -0.046311 -0.040990 4 H -0.010905 -0.003983 0.275621 0.657065 -0.006744 0.005155 5 H 0.003658 0.350986 -0.046311 -0.006744 0.613072 -0.034804 6 H -0.041816 0.426375 -0.040990 0.005155 -0.034804 0.541932 7 O 0.185147 -0.043708 0.011218 0.000094 -0.003541 0.001630 8 H -0.005209 -0.010211 0.004911 0.000047 0.005673 -0.000682 9 H 0.430492 -0.038484 -0.001654 -0.000868 0.007086 -0.008432 10 H 0.392097 -0.023692 -0.007293 0.003724 -0.010690 0.007368 7 8 9 10 1 C 0.185147 -0.005209 0.430492 0.392097 2 C -0.043708 -0.010211 -0.038484 -0.023692 3 S 0.011218 0.004911 -0.001654 -0.007293 4 H 0.000094 0.000047 -0.000868 0.003724 5 H -0.003541 0.005673 0.007086 -0.010690 6 H 0.001630 -0.000682 -0.008432 0.007368 7 O 8.110681 0.248687 -0.060250 -0.034816 8 H 0.248687 0.503540 0.011498 -0.011817 9 H -0.060250 0.011498 0.573556 -0.042685 10 H -0.034816 -0.011817 -0.042685 0.623659 Mulliken charges: 1 1 C -0.150611 2 C -0.102064 3 S -0.166309 4 H 0.080796 5 H 0.121614 6 H 0.144264 7 O -0.415143 8 H 0.253564 9 H 0.129742 10 H 0.104146 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.083277 2 C 0.163814 3 S -0.085513 7 O -0.161579 APT charges: 1 1 C 0.499002 2 C 0.126088 3 S -0.119950 4 H 0.016790 5 H -0.046989 6 H 0.000429 7 O -0.656094 8 H 0.249291 9 H -0.008259 10 H -0.060308 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.430434 2 C 0.079528 3 S -0.103160 7 O -0.406803 Electronic spatial extent (au): = 525.1389 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3065 Y= 0.1904 Z= 1.9980 Tot= 2.0303 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.5652 YY= -32.9834 ZZ= -30.6227 XY= 2.0793 XZ= 2.7011 YZ= -0.7071 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.1748 YY= 1.4070 ZZ= 3.7677 XY= 2.0793 XZ= 2.7011 YZ= -0.7071 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.8503 YYY= 1.0521 ZZZ= 2.2221 XYY= 4.4868 XXY= -0.1311 XXZ= 13.2023 XZZ= 5.2476 YZZ= 0.5091 YYZ= 0.9978 XYZ= 5.2782 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -577.9728 YYYY= -89.6785 ZZZZ= -56.2110 XXXY= 26.7856 XXXZ= 27.2447 YYYX= 1.6471 YYYZ= -1.8544 ZZZX= 1.6901 ZZZY= -1.3276 XXYY= -107.6722 XXZZ= -92.9176 YYZZ= -21.8577 XXYZ= 0.4072 YYXZ= 0.0005 ZZXY= 1.7479 N-N= 1.621964506011D+02 E-N=-1.634284323028D+03 KE= 5.521245296516D+02 Exact polarizability: 63.342 2.553 47.356 0.032 0.465 44.058 Approx polarizability: 81.672 6.171 68.361 -0.207 -1.247 67.720 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000116855 -0.000070423 -0.000301708 2 6 0.000011601 0.000039307 0.000029217 3 16 0.000017955 -0.000002460 -0.000000187 4 1 -0.000000446 0.000000017 0.000001698 5 1 -0.000013830 -0.000002820 -0.000018208 6 1 -0.000001790 -0.000001017 -0.000000621 7 8 -0.002511056 -0.004271478 -0.009267315 8 1 0.002344002 0.004245157 0.009385321 9 1 0.000004630 0.000063332 0.000140044 10 1 0.000032079 0.000000386 0.000031760 ------------------------------------------------------------------- Cartesian Forces: Max 0.009385321 RMS 0.002721352 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 24 step-down number 1 Max difference between Dipole analytic and numerical normal mode 1st derivatives: I= 3 ID= 19 Difference= 4.8053658450D-05 Max difference between Dipole analytic and numerical normal mode 2nd derivatives: I= 2 ID= 24 Difference= 5.1850434489D-03 Recovering previously computed normal modes. Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 128.5761 201.7747 237.4734 Red. masses -- 2.9326 1.1118 2.8768 Frc consts -- 0.0286 0.0267 0.0956 IR Inten -- 3.4674 10.3579 4.4822 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 -0.22 0.03 -0.02 -0.03 -0.13 0.16 0.01 2 6 0.00 0.02 -0.22 0.01 -0.05 0.04 -0.04 0.23 0.04 3 16 -0.01 -0.01 0.09 -0.01 -0.01 -0.02 0.08 -0.10 -0.02 4 1 0.18 0.12 0.16 -0.41 0.75 0.45 0.07 0.26 0.19 5 1 0.11 0.10 -0.28 -0.01 -0.10 0.07 -0.12 0.22 0.05 6 1 -0.11 -0.04 -0.28 0.02 0.01 0.09 -0.09 0.24 0.04 7 8 0.01 -0.01 0.20 0.01 0.04 -0.01 -0.02 -0.13 -0.03 8 1 -0.20 -0.17 0.32 0.04 -0.09 0.04 0.29 -0.59 0.11 9 1 0.19 0.20 -0.35 0.04 0.04 -0.06 -0.27 0.18 0.02 10 1 -0.21 -0.15 -0.38 0.06 -0.08 -0.08 -0.24 0.16 0.00 4 5 6 A A A Frequencies -- 287.1280 384.0378 714.7618 Red. masses -- 1.2108 8.0341 1.9234 Frc consts -- 0.0588 0.6981 0.5789 IR Inten -- 127.8304 6.2999 7.2157 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 -0.04 0.22 0.20 0.00 0.00 -0.05 -0.01 2 6 -0.00 0.04 0.03 -0.07 0.09 0.01 0.20 0.11 -0.05 3 16 0.03 -0.02 -0.00 -0.28 -0.04 0.00 -0.08 -0.04 -0.00 4 1 -0.02 0.13 0.08 -0.22 -0.12 -0.05 0.46 0.14 0.09 5 1 -0.02 -0.04 0.09 -0.25 0.06 0.04 0.11 -0.33 0.24 6 1 -0.01 0.11 0.09 -0.25 0.16 0.04 0.42 0.42 0.23 7 8 -0.00 -0.08 0.02 0.44 -0.19 0.00 -0.04 0.02 0.00 8 1 -0.40 0.81 -0.28 0.41 0.17 -0.15 -0.08 -0.03 0.03 9 1 -0.04 0.09 -0.08 0.20 0.20 0.00 0.03 -0.23 0.10 10 1 -0.09 -0.03 -0.08 0.15 0.20 -0.01 -0.06 0.14 0.14 7 8 9 A A A Frequencies -- 756.0559 870.7900 1005.8536 Red. masses -- 1.5941 1.1443 3.0718 Frc consts -- 0.5369 0.5112 1.8311 IR Inten -- 5.0858 3.6554 65.2155 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.04 0.00 -0.03 0.07 0.07 0.26 0.09 2 6 0.16 0.09 0.08 -0.07 -0.02 0.01 0.13 -0.18 -0.10 3 16 -0.05 -0.03 -0.01 -0.01 0.01 -0.01 -0.00 0.00 0.01 4 1 -0.23 -0.09 -0.04 0.70 0.22 0.10 -0.21 -0.08 -0.03 5 1 0.24 0.51 -0.20 -0.30 0.06 -0.02 -0.12 -0.35 0.03 6 1 0.15 -0.36 -0.28 0.26 -0.10 -0.02 0.18 0.02 0.06 7 8 -0.03 0.01 -0.01 0.01 0.00 -0.01 -0.17 -0.08 0.01 8 1 -0.02 0.04 -0.03 0.12 0.04 -0.06 0.46 0.08 -0.22 9 1 -0.12 0.32 -0.16 -0.01 0.29 -0.12 0.18 0.49 -0.07 10 1 0.06 -0.32 -0.21 0.09 -0.32 -0.18 -0.18 0.01 -0.15 10 11 12 A A A Frequencies -- 1047.0876 1079.1663 1151.8263 Red. masses -- 4.6065 1.6754 1.0634 Frc consts -- 2.9757 1.1496 0.8313 IR Inten -- 87.2000 14.4995 9.1729 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 -0.06 -0.03 0.02 0.14 -0.09 -0.02 -0.02 0.00 2 6 -0.12 0.17 0.04 0.04 -0.11 0.11 -0.02 0.00 0.04 3 16 0.00 0.00 -0.01 -0.02 0.00 -0.02 -0.01 -0.00 -0.02 4 1 0.07 0.03 0.01 0.48 0.18 0.08 0.24 0.10 0.04 5 1 -0.18 0.27 -0.01 0.25 0.16 -0.09 0.60 0.00 -0.02 6 1 -0.37 0.21 0.02 -0.07 -0.34 -0.08 -0.34 -0.01 0.00 7 8 -0.24 -0.10 0.01 -0.02 -0.04 0.01 -0.01 0.01 0.01 8 1 -0.16 -0.09 -0.03 -0.35 -0.11 0.12 0.44 0.13 -0.16 9 1 0.39 -0.19 0.03 -0.24 -0.15 0.12 0.37 -0.05 -0.03 10 1 0.42 -0.05 0.01 0.22 0.38 0.14 -0.27 -0.01 -0.01 13 14 15 A A A Frequencies -- 1263.6032 1307.7839 1372.8038 Red. masses -- 1.2205 1.1960 1.2074 Frc consts -- 1.1481 1.2052 1.3406 IR Inten -- 2.5817 19.5156 11.4185 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.03 0.01 0.01 0.10 -0.07 -0.02 -0.07 2 6 -0.12 0.03 0.00 -0.03 -0.00 -0.08 0.03 0.02 -0.01 3 16 0.00 -0.01 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 4 1 -0.17 -0.06 -0.02 0.02 0.01 0.00 -0.00 0.00 -0.00 5 1 0.41 -0.01 -0.02 0.57 -0.22 0.01 -0.14 -0.04 0.04 6 1 0.81 -0.08 0.01 -0.24 0.23 0.09 -0.16 0.00 -0.05 7 8 -0.01 -0.02 0.01 0.01 -0.01 -0.01 -0.02 -0.01 0.07 8 1 0.08 0.02 -0.03 -0.26 -0.08 0.09 0.54 0.18 -0.17 9 1 0.19 -0.07 0.00 -0.37 0.27 -0.01 -0.22 -0.14 0.01 10 1 0.23 0.07 0.02 0.38 -0.22 -0.06 0.72 -0.01 0.02 16 17 18 A A A Frequencies -- 1403.6576 1474.6925 1506.0331 Red. masses -- 1.2263 1.0856 1.0864 Frc consts -- 1.4235 1.3910 1.4518 IR Inten -- 27.1238 2.6989 2.3986 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.05 0.04 -0.02 0.02 -0.00 -0.02 -0.08 -0.01 2 6 0.04 0.01 0.00 0.01 -0.08 -0.00 0.00 -0.02 -0.00 3 16 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 4 1 0.01 0.00 0.00 -0.00 -0.01 -0.01 0.00 0.00 0.00 5 1 -0.10 -0.02 0.04 0.00 0.56 -0.39 -0.01 0.14 -0.10 6 1 -0.15 -0.01 -0.03 0.06 0.51 0.45 -0.00 0.13 0.11 7 8 0.01 -0.02 -0.04 0.00 0.00 0.00 -0.01 -0.01 -0.00 8 1 -0.32 -0.13 0.09 0.03 0.02 -0.01 0.00 -0.01 -0.00 9 1 0.78 -0.04 -0.00 0.01 -0.17 0.10 0.12 0.56 -0.39 10 1 0.43 -0.14 -0.05 0.03 -0.13 -0.11 0.12 0.49 0.46 19 20 21 A A A Frequencies -- 2661.2008 3001.0287 3048.5977 Red. masses -- 1.0385 1.0708 1.0613 Frc consts -- 4.3334 5.6818 5.8114 IR Inten -- 3.5293 38.9871 18.8438 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 0.01 0.06 -0.05 -0.00 0.00 0.01 2 6 -0.00 -0.00 0.00 0.00 -0.00 0.01 -0.01 -0.06 -0.03 3 16 -0.00 0.02 -0.03 -0.00 -0.00 0.00 -0.00 -0.00 0.00 4 1 0.02 -0.51 0.86 -0.00 0.00 -0.00 0.00 0.00 -0.00 5 1 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 0.07 0.45 0.73 6 1 0.00 0.01 -0.01 0.01 0.05 -0.07 0.04 0.29 -0.40 7 8 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 8 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 9 1 0.00 0.00 0.00 -0.02 -0.10 -0.20 -0.01 -0.05 -0.09 10 1 0.00 -0.00 -0.00 -0.08 -0.61 0.75 0.01 0.03 -0.04 22 23 24 A A A Frequencies -- 3091.8744 3111.7123 3825.0705 Red. masses -- 1.0936 1.1042 1.0665 Frc consts -- 6.1598 6.2995 9.1937 IR Inten -- 3.6604 18.3030 32.4293 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 -0.06 -0.00 -0.02 -0.06 0.00 -0.00 -0.00 2 6 -0.00 -0.02 0.06 0.00 0.01 -0.07 0.00 0.00 0.00 3 16 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 4 1 0.00 0.01 -0.01 -0.00 -0.01 0.01 -0.00 0.00 0.00 5 1 -0.02 -0.14 -0.20 0.03 0.24 0.36 -0.00 -0.00 -0.00 6 1 0.05 0.37 -0.47 -0.05 -0.39 0.48 -0.00 -0.00 -0.00 7 8 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.03 -0.06 8 1 0.00 -0.00 -0.01 0.01 -0.00 -0.01 0.22 0.40 0.89 9 1 0.08 0.38 0.64 0.06 0.32 0.53 0.00 0.01 0.01 10 1 -0.01 -0.07 0.07 -0.01 -0.13 0.14 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 16 and mass 31.97207 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 8 and mass 15.99491 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 78.01394 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 67.464125 767.505092 797.960560 X 0.999997 0.002614 0.000112 Y -0.002609 0.999391 -0.034806 Z -0.000203 0.034806 0.999394 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.28385 0.11285 0.10854 Rotational constants (GHZ): 26.75112 2.35144 2.26169 Zero-point vibrational energy 208943.3 (Joules/Mol) 49.93864 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 184.99 290.31 341.67 413.11 552.54 (Kelvin) 1028.38 1087.80 1252.87 1447.20 1506.53 1552.68 1657.22 1818.04 1881.61 1975.16 2019.55 2121.75 2166.85 3828.87 4317.81 4386.25 4448.52 4477.06 5503.42 Zero-point correction= 0.079582 (Hartree/Particle) Thermal correction to Energy= 0.085343 Thermal correction to Enthalpy= 0.086287 Thermal correction to Gibbs Free Energy= 0.050783 Sum of electronic and zero-point Energies= -553.233664 Sum of electronic and thermal Energies= -553.227903 Sum of electronic and thermal Enthalpies= -553.226959 Sum of electronic and thermal Free Energies= -553.262463 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 53.554 18.701 74.725 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.978 Rotational 0.889 2.981 25.227 Vibrational 51.776 12.740 10.520 Vibration 1 0.611 1.925 2.967 Vibration 2 0.639 1.837 2.117 Vibration 3 0.656 1.783 1.822 Vibration 4 0.684 1.698 1.491 Vibration 5 0.753 1.504 1.023 Q Log10(Q) Ln(Q) Total Bot 0.437929D-23 -23.358597 -53.785157 Total V=0 0.176476D+14 13.246686 30.501622 Vib (Bot) 0.222217D-35 -35.653222 -82.094578 Vib (Bot) 1 0.158612D+01 0.200337 0.461293 Vib (Bot) 2 0.987533D+00 -0.005448 -0.012545 Vib (Bot) 3 0.826641D+00 -0.082683 -0.190385 Vib (Bot) 4 0.667059D+00 -0.175836 -0.404877 Vib (Bot) 5 0.469467D+00 -0.328395 -0.756157 Vib (V=0) 0.895489D+01 0.952060 2.192200 Vib (V=0) 1 0.216307D+01 0.335070 0.771526 Vib (V=0) 2 0.160690D+01 0.205988 0.474305 Vib (V=0) 3 0.146609D+01 0.166162 0.382601 Vib (V=0) 4 0.133365D+01 0.125041 0.287918 Vib (V=0) 5 0.118586D+01 0.074032 0.170466 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.270840D+08 7.432712 17.114452 Rotational 0.727635D+05 4.861913 11.194969 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000171 0.000000126 -0.000000256 2 6 0.000000045 -0.000000171 0.000000177 3 16 -0.000000104 -0.000000342 0.000000470 4 1 0.000000325 -0.000000561 0.000000226 5 1 -0.000000054 -0.000000262 0.000000371 6 1 -0.000000369 0.000000221 0.000000426 7 8 -0.000000017 0.000000400 -0.000000383 8 1 0.000000084 0.000000196 -0.000000305 9 1 -0.000000082 0.000000411 -0.000000333 10 1 0.000000343 -0.000000018 -0.000000394 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000561 RMS 0.000000293 ********************************************************************** Second-order Perturbative Anharmonic Analysis ********************************************************************** ================================================== Reference System ================================================== NOTE: The system is set in Eckart orientation for the anharmonic treatment. Atom X Y Z ---------------------------------------------------------------- C 1.0779116949953 -0.4919669723530 -0.0083307210156 C 0.0104208330202 0.5949427526486 0.0373644760719 S -1.7024159299515 -0.0658628489960 -0.0422019945640 H -1.6796444003715 -0.7190229017561 1.1326833352293 H 0.1151859304819 1.2188419633478 0.9269868741351 H 0.1042677439717 1.2429596478390 -0.8349331410240 O 2.3930148501567 0.0568374208063 -0.0597664637893 H 2.5948136082779 0.4737042722329 0.7850350822576 H 0.9649104738368 -1.0855770348068 -0.9152203203181 H 0.9701519915564 -1.1696500931299 0.8470943428450 ---------------------------------------------------------------- ================================================== Analysis of the Rotor Symmetry ================================================== Framework Group : C1 Rotor Type : Asymmetric Top Asymm. param. : Kappa = -0.992671 Inertia moments : X= 67.46413 , Y= 767.50509 , Z= 797.96056 Representation : IIIr Representation, Ix < Iy < Iz Axes Definition for the Symmetric-Top Representation ---------------------------------------------------- Axis Z automatically chosen to be collinear with X from Eckart orient. NOTE: In Vibro-rotational analysis, this will be referred to as the spectroscopic orientation. ================================================== Data Source Definition ================================================== Main data sources ----------------- Harmonic data taken from: current calculation Anharmonic data taken from: current calculation ================================================== Input Data Extraction and Preparation ================================================== Data for Harmonic Potential Energy Surface ------------------------------------------ Definition of the model system: Active modes -------------------------------------------- The 24 Active Modes are: 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Data for Anharmonic Potential Energy Surface -------------------------------------------- WARNING: Unreliable CUBIC force constant i= 21,j= 3,k= 23 - Fjik is NULL while Fijk = 0.80775393 cm^-1 WARNING: Unreliable QUARTIC force constant i= 7,j= 7,k= 22,l= 22 - Fjjii is NULL while Fiijj = -1.24495275 cm^-1 WARNING: Unreliable QUARTIC force constant i= 7,j= 7,k= 20,l= 20 - Fjjii is NULL while Fiijj = -0.68408018 cm^-1 WARNING: Unreliable QUARTIC force constant i= 6,j= 6,k= 7,l= 7 - Fjjii = -0.09243187 while Fiijj is NULL WARNING: Unreliable CUBIC force constant i= 6,j= 6,k= 13 - Fjik is NULL while Fijk = 0.15017845 cm^-1 WARNING: Unreliable CUBIC force constant i= 6,j= 3,k= 23 - Fjik = -0.26386750 cm^-1 while Fijk is NULL WARNING: Unreliable CUBIC force constant i= 6,j= 2,k= 21 - Fjik = 0.22111718 cm^-1 while Fijk is NULL WARNING: Unreliable CUBIC force constant i= 3,j= 21,k= 23 - Fjik = 0.80339180 cm^-1 while MEAN(Fijk,Fjik) is NULL Data for Electric Dipole ------------------------ Property available. ================================================== Vibro-Rotational Analysis Based on Symmetry ================================================== Input/Output information ------------------------ Normal modes will be PRINTED in DESCENDING order (imag. freq. first) and sorted by irreducible representation The connection between this new numbering (A) and the one used before (H) is reported in the present equivalency table: ----+------+------+------+------+------+------+------+------+------+ (H) | 1| 2| 3| 4| 5| 6| 7| 8| 9| (A) | 24| 23| 22| 21| 20| 19| 18| 17| 16| ----+------+------+------+------+------+------+------+------+------+ ----+------+------+------+------+------+------+------+------+------+ (H) | 10| 11| 12| 13| 14| 15| 16| 17| 18| (A) | 15| 14| 13| 12| 11| 10| 9| 8| 7| ----+------+------+------+------+------+------+------+------+------+ ----+------+------+------+------+------+------+ (H) | 19| 20| 21| 22| 23| 24| (A) | 6| 5| 4| 3| 2| 1| ----+------+------+------+------+------+------+ Normal modes will be READ in ASCENDING order (imag. freq. first) TIP: To use the same numbering as in the whole output, use the option "Print=NMOrder=AscNoIrrep" in the "ReadAnharm section" TIP: To use the same numbering for reading and printing, use the option "DataSrc=NMOrder=Print" in the "ReadAnharm section" ================================================== Coriolis Couplings ================================================== Coriolis Couplings along the X axis ----------------------------------- 1 2 3 4 5 1 0.000000D+00 2 -0.214292D-02 0.000000D+00 3 -0.254598D-02 -0.981488D-02 0.000000D+00 4 0.256030D-02 -0.299456D-01 0.247638D-01 0.000000D+00 5 0.563750D-02 0.271270D-01 0.312460D-01 -0.711910D-02 0.000000D+00 6 0.000000D+00 -0.186350D-02 0.136468D-02 0.334406D-02 0.192275D-02 7 -0.105299D-01 -0.730708D+00 -0.427943D+00 0.379191D-01 -0.490123D+00 8 -0.120554D-01 -0.566213D+00 0.735356D+00 -0.283013D+00 0.191829D+00 9 0.128299D+00 0.981191D-01 0.156001D-01 0.250150D-02 0.151254D+00 10 -0.231979D+00 0.118151D+00 0.575801D-01 0.343075D-01 -0.826072D-01 11 0.885620D-01 -0.169725D+00 -0.534898D-01 0.315529D+00 0.309264D+00 12 -0.466070D-01 0.966023D-01 0.261725D-01 -0.259632D-01 -0.778762D-01 13 -0.169727D+00 0.130139D-01 -0.223587D-02 -0.451348D-01 0.000000D+00 14 0.904789D-01 0.142678D+00 0.104066D+00 -0.342112D+00 -0.316269D+00 15 -0.903655D-02 0.862134D-02 0.631051D-01 -0.438924D-01 -0.273214D-01 16 -0.131246D+00 -0.880001D-01 -0.407446D-01 0.179678D+00 0.231302D+00 17 -0.526852D-01 -0.128891D+00 -0.233923D+00 -0.820909D-01 0.404445D+00 18 -0.326621D-01 -0.310568D-01 -0.371114D+00 -0.544911D+00 0.320906D+00 19 0.397985D-01 0.311013D-01 0.184354D+00 0.456975D+00 -0.173797D+00 20 -0.127948D+00 -0.622839D-02 0.146794D-01 0.261257D-01 0.516623D-02 21 -0.810234D+00 -0.369492D-01 -0.601110D-02 0.114815D+00 0.818491D-01 22 -0.264310D+00 0.569917D-02 0.756981D-02 -0.146083D-01 -0.918520D-02 23 0.122428D+00 -0.593239D-01 -0.311744D-02 0.917833D-01 0.897282D-01 24 -0.106265D+00 0.481774D-01 0.991199D-01 0.648163D-01 -0.152393D+00 6 7 8 9 10 6 0.000000D+00 7 0.161632D-02 0.000000D+00 8 0.253499D-01 -0.249418D-02 0.000000D+00 9 -0.433538D-02 -0.128764D-01 0.491055D-02 0.000000D+00 10 -0.109982D-02 0.204543D-01 -0.124123D-01 -0.487666D-01 0.000000D+00 11 -0.124085D-01 0.570824D-01 -0.786749D-01 0.374193D-01 0.688958D-02 12 0.498790D-01 -0.540169D-02 0.263564D-01 -0.430353D-01 0.430944D-01 13 -0.110408D+00 -0.470928D-01 -0.313208D-01 0.236216D-01 -0.147713D-01 14 -0.160374D+00 -0.278201D-02 0.191164D-01 -0.108338D+00 0.999453D-01 15 -0.130183D-01 0.000000D+00 -0.156267D-02 -0.188158D-01 0.310063D-01 16 0.526878D-01 0.374660D-02 0.335288D-02 -0.424070D-01 0.115220D+00 17 -0.225486D+00 0.455563D-01 0.281191D-01 0.602718D-01 -0.206130D-01 18 0.487383D-01 0.397501D-01 0.179577D-01 0.371581D-01 -0.680117D-02 19 -0.142392D+00 -0.166674D-01 -0.684190D-02 0.116311D-01 -0.340842D-01 20 0.356263D-01 -0.169025D-02 0.541764D-02 -0.623181D-01 0.118382D+00 21 -0.146756D+00 0.241736D-02 0.130408D-01 -0.876077D-01 0.178016D+00 22 0.239991D+00 -0.251397D-02 -0.607470D-02 0.503643D-01 -0.119657D+00 23 -0.835279D+00 0.215944D-02 0.230032D-02 0.362030D-01 -0.385471D-01 24 0.892651D-01 0.312639D-01 0.263841D-02 0.104432D+00 -0.470948D-01 11 12 13 14 15 11 0.000000D+00 12 -0.984723D-02 0.000000D+00 13 0.233947D-01 0.948421D-02 0.000000D+00 14 -0.167918D+00 0.518651D-01 0.641001D-01 0.000000D+00 15 0.871089D-01 -0.616941D-02 -0.378208D-01 -0.113441D+00 0.000000D+00 16 -0.223199D+00 0.498195D-01 0.383125D-01 0.307729D+00 -0.126081D-01 17 0.198636D-01 0.242201D-01 0.140804D-01 0.604691D-01 0.477669D-02 18 0.808411D-01 0.603864D-01 -0.331241D-01 -0.123228D+00 0.172652D-01 19 0.835888D-01 -0.485791D-01 -0.656203D-01 -0.915565D-01 -0.361435D-01 20 -0.605155D-01 0.366555D-01 -0.113725D-01 0.126178D-01 0.144681D-01 21 -0.623049D-01 0.184035D-01 0.810290D-01 -0.170683D+00 0.695198D-01 22 -0.208392D-01 -0.587617D-01 0.131960D+00 0.606638D-01 -0.124086D-01 23 -0.473380D-02 -0.233743D-01 0.283535D-01 -0.582125D-01 0.745563D-01 24 0.473376D-01 0.111260D+00 -0.564245D-01 0.100732D+00 0.192842D+00 16 17 18 19 20 16 0.000000D+00 17 0.677606D-01 0.000000D+00 18 0.296702D-01 -0.230685D-02 0.000000D+00 19 0.966842D-01 0.859165D-02 -0.467894D-01 0.000000D+00 20 -0.554943D-02 -0.480873D-01 -0.199079D-01 0.000000D+00 0.000000D+00 21 -0.403650D-01 0.567742D-02 0.308941D-01 0.529937D-01 -0.172391D-01 22 -0.199289D-01 0.957084D-01 0.651854D-01 -0.356524D-01 -0.163865D-01 23 -0.155978D+00 0.254785D-01 0.743722D-01 0.650452D-01 -0.292001D-02 24 0.184393D+00 -0.113361D+00 0.119119D+00 0.739903D-01 0.341686D+00 21 22 23 24 21 0.000000D+00 22 0.822280D-02 0.000000D+00 23 0.316061D-01 -0.726268D-01 0.000000D+00 24 0.148989D+00 -0.744852D+00 -0.197833D+00 0.000000D+00 Coriolis Couplings along the Y axis ----------------------------------- 1 2 3 4 5 1 0.000000D+00 2 0.896430D-02 0.000000D+00 3 0.601095D-02 0.397624D-02 0.000000D+00 4 0.256645D-02 0.603499D-02 0.000000D+00 0.000000D+00 5 0.000000D+00 -0.877317D-02 -0.645865D-02 -0.274009D-02 0.000000D+00 6 0.000000D+00 0.521715D-02 -0.310694D-02 -0.156835D-02 0.320134D-02 7 0.718020D-02 0.110915D+00 0.114786D+00 -0.268777D-01 0.949303D-01 8 0.301457D-01 0.616835D-01 -0.381129D-01 -0.168263D-01 0.135657D-01 9 -0.262026D+00 0.346151D+00 0.628829D+00 -0.107476D+00 0.217654D+00 10 0.486594D+00 -0.115091D+00 0.697422D-01 -0.585597D-01 0.579153D+00 11 -0.236737D+00 -0.177195D-01 -0.204728D+00 0.468314D+00 0.314370D+00 12 0.769164D-01 0.681161D+00 -0.368109D+00 -0.233411D-01 0.714023D-01 13 0.413226D+00 0.217987D+00 0.239337D+00 0.524783D+00 -0.242489D+00 14 -0.236615D+00 -0.657192D-01 -0.109987D+00 0.165935D+00 0.171204D+00 15 0.336838D-01 -0.794099D-01 0.457027D-01 0.311197D-01 0.120245D-01 16 0.333903D+00 -0.283136D-01 0.404645D-01 -0.116020D+00 -0.128748D+00 17 0.978406D-01 0.943212D-01 -0.109039D+00 -0.275299D+00 0.270451D-01 18 0.129543D-01 -0.268701D-01 -0.471125D-01 0.750942D-01 0.362976D-01 19 -0.270850D-01 0.579092D-01 -0.656009D-01 -0.129984D+00 -0.427440D-01 20 0.398469D-02 -0.576692D-01 0.376394D-01 -0.189573D-01 -0.110461D-01 21 -0.244006D+00 -0.102861D-01 0.107333D-01 -0.116433D-01 -0.445849D-01 22 -0.132461D+00 0.806413D-01 0.379358D-01 0.129882D-01 0.297571D-01 23 0.109146D-01 0.110741D-01 0.820236D-02 -0.263807D-01 0.130837D-01 24 0.115567D+00 -0.360873D-01 -0.881727D-01 -0.677130D-01 0.121545D+00 6 7 8 9 10 6 0.000000D+00 7 0.115084D-02 0.000000D+00 8 -0.372592D-02 0.984320D-02 0.000000D+00 9 0.831382D-02 -0.106963D+00 0.272393D-01 0.000000D+00 10 -0.359018D-02 0.345978D+00 -0.106388D+00 -0.134152D+00 0.000000D+00 11 0.138987D-01 0.230314D+00 -0.341962D+00 0.186947D+00 0.157542D+00 12 -0.148117D+00 0.576646D-01 0.146070D+00 -0.709900D-01 -0.275636D-01 13 0.214075D+00 -0.342269D+00 -0.306789D+00 0.334035D-01 0.456480D-01 14 0.331093D+00 0.820487D-01 -0.166674D+00 -0.226484D+00 -0.177381D+00 15 0.294310D-01 -0.653296D-02 -0.605819D-01 0.901850D-01 -0.234049D+00 16 -0.100253D+00 -0.400862D-01 0.102744D+00 0.205505D+00 -0.521589D-02 17 0.567518D+00 0.138532D+00 0.219817D+00 0.186032D+00 0.120774D+00 18 -0.124346D+00 0.866145D-01 -0.255282D-01 0.132942D+00 -0.126598D-01 19 0.332488D+00 -0.240489D-01 0.861825D-01 -0.246930D-01 -0.546913D-01 20 0.186844D-01 -0.729023D-02 0.000000D+00 -0.448393D-01 0.111382D+00 21 -0.399558D-01 -0.842652D-02 0.990551D-02 -0.809164D-01 0.247341D+00 22 0.108996D-01 -0.648515D-02 -0.395758D-02 -0.122053D-01 0.163151D-01 23 -0.334433D+00 0.196057D-01 0.000000D+00 0.634353D-01 -0.178507D-01 24 -0.960329D-01 0.687109D-01 0.271575D-01 -0.140204D+00 0.128958D-01 11 12 13 14 15 11 0.000000D+00 12 0.148020D+00 0.000000D+00 13 0.102701D-01 0.565454D-01 0.000000D+00 14 0.537418D-01 0.133861D+00 0.401157D-01 0.000000D+00 15 0.255198D+00 -0.776617D-01 -0.205635D-01 -0.214175D+00 0.000000D+00 16 -0.230309D-01 -0.106932D+00 0.317405D-01 0.384888D-01 -0.111889D+00 17 0.848614D-01 0.981754D-01 0.561705D-02 -0.729217D-01 -0.129121D+00 18 -0.126652D-01 0.350742D+00 0.158948D+00 0.111418D+00 -0.181561D-01 19 -0.165022D+00 -0.286185D+00 0.290000D-01 0.142298D+00 0.289613D-01 20 0.715214D-01 -0.373924D-01 0.670423D-01 0.151841D-01 0.155389D-01 21 -0.145608D+00 0.374206D-01 0.133819D+00 -0.152054D+00 0.167757D+00 22 0.243075D-01 -0.408872D-01 0.134882D+00 0.311703D-01 0.199077D-01 23 0.323865D-01 0.410453D-01 -0.135087D+00 -0.185270D+00 0.104639D+00 24 -0.406287D-01 -0.947852D-01 0.530958D-01 -0.159804D+00 -0.483775D+00 16 17 18 19 20 16 0.000000D+00 17 -0.187593D-01 0.000000D+00 18 -0.157262D+00 0.104131D+00 0.000000D+00 19 -0.517837D-01 -0.273926D-02 0.723341D-01 0.000000D+00 20 0.288845D-01 0.531996D-01 0.184245D-01 -0.447673D-02 0.000000D+00 21 0.153049D+00 0.189211D-01 -0.402311D-01 -0.138739D+00 0.650854D-01 22 0.605323D-01 0.998484D-01 0.197497D-01 0.115806D+00 0.639081D-02 23 0.000000D+00 -0.258830D+00 -0.228009D-01 -0.280771D+00 0.551021D-01 24 -0.344686D+00 0.169435D+00 -0.380770D+00 -0.423419D+00 0.670878D-01 21 22 23 24 21 0.000000D+00 22 -0.190059D-01 0.000000D+00 23 -0.262033D-01 0.553366D-01 0.000000D+00 24 0.980353D-02 -0.337149D+00 -0.142553D+00 0.000000D+00 Coriolis Couplings along the Z axis ----------------------------------- 1 2 3 4 5 1 0.000000D+00 2 -0.449003D-02 0.000000D+00 3 -0.290709D-02 0.000000D+00 0.000000D+00 4 -0.189194D-02 0.000000D+00 0.000000D+00 0.000000D+00 5 -0.237487D-02 0.000000D+00 0.000000D+00 -0.129378D-02 0.000000D+00 6 0.000000D+00 0.283408D-02 -0.165099D-02 -0.131105D-02 0.228918D-02 7 -0.382125D-02 0.000000D+00 -0.150266D-02 0.236523D-01 0.325111D-01 8 -0.117444D-01 -0.125521D-02 -0.194320D-01 0.536336D-01 0.420674D-01 9 0.992519D-01 -0.235115D+00 -0.249532D+00 0.130640D+00 0.374278D+00 10 -0.180309D+00 0.985792D-01 0.128789D+00 0.925199D-01 0.404530D+00 11 0.938409D-01 -0.512553D-01 0.328577D+00 -0.245815D+00 0.185668D+00 12 -0.244266D-01 0.150318D+00 -0.288697D+00 -0.457737D+00 0.104366D+00 13 -0.162767D+00 -0.401522D+00 0.209170D-01 -0.170084D+00 -0.782197D-01 14 0.981591D-01 0.169146D-01 0.103686D+00 -0.616152D-01 0.564385D-01 15 -0.154636D-01 -0.316909D-01 0.415584D-01 0.497877D-01 0.608258D-02 16 -0.130892D+00 0.109613D-01 -0.380500D-01 0.605209D-01 -0.728190D-01 17 -0.370590D-01 0.207706D+00 -0.111810D+00 0.494013D-02 0.411711D-01 18 -0.128939D-02 0.660947D-01 0.479793D-01 -0.261957D-01 0.284117D-01 19 0.264988D-02 0.303483D-01 -0.677568D-01 -0.178522D-01 -0.363567D-01 20 0.337410D-01 -0.879106D-02 0.169401D-01 0.462093D-01 -0.161731D-01 21 0.327844D+00 -0.499166D-02 0.929094D-02 0.116918D-01 -0.272012D-01 22 0.129434D+00 -0.199296D-01 -0.347758D-01 -0.241334D-01 0.500517D-01 23 -0.375725D-01 0.310650D-02 0.123579D-02 0.463969D-02 0.203867D-01 24 -0.313966D-01 0.803697D-01 0.160830D-01 0.357352D-02 0.482673D-01 6 7 8 9 10 6 0.000000D+00 7 0.306175D-02 0.000000D+00 8 0.000000D+00 -0.803282D-01 0.000000D+00 9 0.398174D-02 -0.635655D+00 0.315926D+00 0.000000D+00 10 -0.115449D-02 -0.235620D+00 0.238052D+00 0.370489D-01 0.000000D+00 11 0.125676D-01 -0.272059D-01 -0.200367D+00 0.950932D-01 -0.200871D+00 12 -0.839702D-01 -0.371754D+00 -0.623863D+00 0.282040D-01 0.113331D+00 13 0.124289D+00 -0.124517D+00 -0.130776D+00 -0.456772D-02 0.718215D-01 14 0.187634D+00 0.147047D-01 -0.953613D-01 -0.109948D+00 0.121417D+00 15 0.179635D-01 -0.173229D-02 0.120919D+00 -0.136323D+00 0.953495D-01 16 -0.580708D-01 0.542675D-01 0.215212D-02 -0.656557D-01 -0.192954D+00 17 0.315051D+00 -0.418064D-01 -0.359674D-01 0.113195D+00 -0.238300D+00 18 -0.720252D-01 0.197462D-01 -0.594338D-01 0.105820D+00 -0.200705D+00 19 0.186686D+00 -0.107647D-02 -0.250620D-01 -0.495932D-01 0.110242D+00 20 0.984650D-02 0.476276D-01 0.560936D-01 0.215992D-01 0.435836D-01 21 -0.186021D-01 0.428498D-01 0.401210D-01 -0.224838D+00 0.387034D+00 22 0.000000D+00 -0.111106D+00 -0.125600D-01 -0.154946D+00 0.223891D+00 23 -0.166695D+00 -0.242822D-01 -0.274956D-02 0.404693D-01 -0.103001D+00 24 -0.545111D-01 0.231306D-02 0.203110D-02 -0.456852D-01 0.965163D-01 11 12 13 14 15 11 0.000000D+00 12 -0.413549D-01 0.000000D+00 13 0.575381D-01 0.906034D-02 0.000000D+00 14 0.431019D+00 -0.463156D-01 0.294889D-01 0.000000D+00 15 -0.276173D-02 -0.100779D+00 0.684038D-01 -0.361013D+00 0.000000D+00 16 -0.236951D+00 0.671561D-01 -0.118823D-01 -0.204446D-01 0.460468D+00 17 -0.243346D+00 -0.130702D-01 0.243894D+00 -0.116603D+00 0.505284D-01 18 0.106254D+00 -0.227927D+00 0.491543D+00 0.119533D+00 -0.292796D+00 19 -0.196298D+00 -0.385505D-02 -0.341448D+00 0.229832D+00 -0.413586D+00 20 -0.286648D-01 0.299283D-01 -0.581623D-02 -0.312306D-01 0.480281D+00 21 -0.300377D+00 0.904168D-01 0.368632D+00 -0.114477D+00 0.621215D-01 22 -0.103262D+00 0.747382D-02 0.145465D+00 -0.364551D+00 -0.299456D+00 23 -0.449915D-01 -0.132012D+00 0.168256D+00 0.259809D+00 -0.422100D-01 24 0.474849D-01 0.135064D-01 -0.861279D-01 -0.403414D-01 -0.201925D-01 16 17 18 19 20 16 0.000000D+00 17 -0.120077D+00 0.000000D+00 18 0.243845D+00 -0.184148D+00 0.000000D+00 19 0.210421D+00 0.155721D+00 0.395758D-01 0.000000D+00 20 0.977233D-01 0.334845D-02 0.522515D-01 0.673087D-01 0.000000D+00 21 0.431688D+00 0.135209D+00 0.855204D-01 0.166443D+00 0.382158D-01 22 -0.308402D+00 0.101654D+00 -0.381109D+00 -0.532363D+00 -0.593967D-01 23 -0.264887D+00 0.639994D+00 -0.243674D+00 0.203727D+00 -0.194387D-02 24 0.400961D-02 0.952027D-01 0.101834D+00 -0.101934D+00 -0.191887D-01 21 22 23 24 21 0.000000D+00 22 0.569726D-01 0.000000D+00 23 0.395312D-01 -0.550174D-01 0.000000D+00 24 -0.106827D+00 -0.823392D-01 0.131996D+00 0.000000D+00 272 Coriolis couplings larger than .100D-02 along the X axis 270 Coriolis couplings larger than .100D-02 along the Y axis 267 Coriolis couplings larger than .100D-02 along the Z axis ================================================== Printing Energy derivatives and Coriolis Couplings ================================================== ........................................................ : Reference Energy (a.u.): -0.553313D+03 : : (cm-1): -0.252108D-02 : :......................................................: ........................................................ : CORIOLIS COUPLINGS : :......................................................: Ax I J Zeta(I,J) x 2 1 -0.00214 x 3 1 -0.00255 x 3 2 -0.00981 x 4 1 0.00256 x 4 2 -0.02995 x 4 3 0.02476 x 5 1 0.00564 x 5 2 0.02713 x 5 3 0.03125 x 5 4 -0.00712 x 6 2 -0.00186 x 6 3 0.00136 x 6 4 0.00334 x 6 5 0.00192 x 7 1 -0.01053 x 7 2 -0.73071 x 7 3 -0.42794 x 7 4 0.03792 x 7 5 -0.49012 x 7 6 0.00162 x 8 1 -0.01206 x 8 2 -0.56621 x 8 3 0.73536 x 8 4 -0.28301 x 8 5 0.19183 x 8 6 0.02535 x 8 7 -0.00249 x 9 1 0.12830 x 9 2 0.09812 x 9 3 0.01560 x 9 4 0.00250 x 9 5 0.15125 x 9 6 -0.00434 x 9 7 -0.01288 x 9 8 0.00491 x 10 1 -0.23198 x 10 2 0.11815 x 10 3 0.05758 x 10 4 0.03431 x 10 5 -0.08261 x 10 6 -0.00110 x 10 7 0.02045 x 10 8 -0.01241 x 10 9 -0.04877 x 11 1 0.08856 x 11 2 -0.16972 x 11 3 -0.05349 x 11 4 0.31553 x 11 5 0.30926 x 11 6 -0.01241 x 11 7 0.05708 x 11 8 -0.07867 x 11 9 0.03742 x 11 10 0.00689 x 12 1 -0.04661 x 12 2 0.09660 x 12 3 0.02617 x 12 4 -0.02596 x 12 5 -0.07788 x 12 6 0.04988 x 12 7 -0.00540 x 12 8 0.02636 x 12 9 -0.04304 x 12 10 0.04309 x 12 11 -0.00985 x 13 1 -0.16973 x 13 2 0.01301 x 13 3 -0.00224 x 13 4 -0.04513 x 13 6 -0.11041 x 13 7 -0.04709 x 13 8 -0.03132 x 13 9 0.02362 x 13 10 -0.01477 x 13 11 0.02339 x 13 12 0.00948 x 14 1 0.09048 x 14 2 0.14268 x 14 3 0.10407 x 14 4 -0.34211 x 14 5 -0.31627 x 14 6 -0.16037 x 14 7 -0.00278 x 14 8 0.01912 x 14 9 -0.10834 x 14 10 0.09995 x 14 11 -0.16792 x 14 12 0.05187 x 14 13 0.06410 x 15 1 -0.00904 x 15 2 0.00862 x 15 3 0.06311 x 15 4 -0.04389 x 15 5 -0.02732 x 15 6 -0.01302 x 15 8 -0.00156 x 15 9 -0.01882 x 15 10 0.03101 x 15 11 0.08711 x 15 12 -0.00617 x 15 13 -0.03782 x 15 14 -0.11344 x 16 1 -0.13125 x 16 2 -0.08800 x 16 3 -0.04074 x 16 4 0.17968 x 16 5 0.23130 x 16 6 0.05269 x 16 7 0.00375 x 16 8 0.00335 x 16 9 -0.04241 x 16 10 0.11522 x 16 11 -0.22320 x 16 12 0.04982 x 16 13 0.03831 x 16 14 0.30773 x 16 15 -0.01261 x 17 1 -0.05269 x 17 2 -0.12889 x 17 3 -0.23392 x 17 4 -0.08209 x 17 5 0.40444 x 17 6 -0.22549 x 17 7 0.04556 x 17 8 0.02812 x 17 9 0.06027 x 17 10 -0.02061 x 17 11 0.01986 x 17 12 0.02422 x 17 13 0.01408 x 17 14 0.06047 x 17 15 0.00478 x 17 16 0.06776 x 18 1 -0.03266 x 18 2 -0.03106 x 18 3 -0.37111 x 18 4 -0.54491 x 18 5 0.32091 x 18 6 0.04874 x 18 7 0.03975 x 18 8 0.01796 x 18 9 0.03716 x 18 10 -0.00680 x 18 11 0.08084 x 18 12 0.06039 x 18 13 -0.03312 x 18 14 -0.12323 x 18 15 0.01727 x 18 16 0.02967 x 18 17 -0.00231 x 19 1 0.03980 x 19 2 0.03110 x 19 3 0.18435 x 19 4 0.45698 x 19 5 -0.17380 x 19 6 -0.14239 x 19 7 -0.01667 x 19 8 -0.00684 x 19 9 0.01163 x 19 10 -0.03408 x 19 11 0.08359 x 19 12 -0.04858 x 19 13 -0.06562 x 19 14 -0.09156 x 19 15 -0.03614 x 19 16 0.09668 x 19 17 0.00859 x 19 18 -0.04679 x 20 1 -0.12795 x 20 2 -0.00623 x 20 3 0.01468 x 20 4 0.02613 x 20 5 0.00517 x 20 6 0.03563 x 20 7 -0.00169 x 20 8 0.00542 x 20 9 -0.06232 x 20 10 0.11838 x 20 11 -0.06052 x 20 12 0.03666 x 20 13 -0.01137 x 20 14 0.01262 x 20 15 0.01447 x 20 16 -0.00555 x 20 17 -0.04809 x 20 18 -0.01991 x 21 1 -0.81023 x 21 2 -0.03695 x 21 3 -0.00601 x 21 4 0.11481 x 21 5 0.08185 x 21 6 -0.14676 x 21 7 0.00242 x 21 8 0.01304 x 21 9 -0.08761 x 21 10 0.17802 x 21 11 -0.06230 x 21 12 0.01840 x 21 13 0.08103 x 21 14 -0.17068 x 21 15 0.06952 x 21 16 -0.04037 x 21 17 0.00568 x 21 18 0.03089 x 21 19 0.05299 x 21 20 -0.01724 x 22 1 -0.26431 x 22 2 0.00570 x 22 3 0.00757 x 22 4 -0.01461 x 22 5 -0.00919 x 22 6 0.23999 x 22 7 -0.00251 x 22 8 -0.00607 x 22 9 0.05036 x 22 10 -0.11966 x 22 11 -0.02084 x 22 12 -0.05876 x 22 13 0.13196 x 22 14 0.06066 x 22 15 -0.01241 x 22 16 -0.01993 x 22 17 0.09571 x 22 18 0.06519 x 22 19 -0.03565 x 22 20 -0.01639 x 22 21 0.00822 x 23 1 0.12243 x 23 2 -0.05932 x 23 3 -0.00312 x 23 4 0.09178 x 23 5 0.08973 x 23 6 -0.83528 x 23 7 0.00216 x 23 8 0.00230 x 23 9 0.03620 x 23 10 -0.03855 x 23 11 -0.00473 x 23 12 -0.02337 x 23 13 0.02835 x 23 14 -0.05821 x 23 15 0.07456 x 23 16 -0.15598 x 23 17 0.02548 x 23 18 0.07437 x 23 19 0.06505 x 23 20 -0.00292 x 23 21 0.03161 x 23 22 -0.07263 x 24 1 -0.10627 x 24 2 0.04818 x 24 3 0.09912 x 24 4 0.06482 x 24 5 -0.15239 x 24 6 0.08927 x 24 7 0.03126 x 24 8 0.00264 x 24 9 0.10443 x 24 10 -0.04709 x 24 11 0.04734 x 24 12 0.11126 x 24 13 -0.05642 x 24 14 0.10073 x 24 15 0.19284 x 24 16 0.18439 x 24 17 -0.11336 x 24 18 0.11912 x 24 19 0.07399 x 24 20 0.34169 x 24 21 0.14899 x 24 22 -0.74485 x 24 23 -0.19783 y 2 1 0.00896 y 3 1 0.00601 y 3 2 0.00398 y 4 1 0.00257 y 4 2 0.00603 y 5 2 -0.00877 y 5 3 -0.00646 y 5 4 -0.00274 y 6 2 0.00522 y 6 3 -0.00311 y 6 4 -0.00157 y 6 5 0.00320 y 7 1 0.00718 y 7 2 0.11092 y 7 3 0.11479 y 7 4 -0.02688 y 7 5 0.09493 y 7 6 0.00115 y 8 1 0.03015 y 8 2 0.06168 y 8 3 -0.03811 y 8 4 -0.01683 y 8 5 0.01357 y 8 6 -0.00373 y 8 7 0.00984 y 9 1 -0.26203 y 9 2 0.34615 y 9 3 0.62883 y 9 4 -0.10748 y 9 5 0.21765 y 9 6 0.00831 y 9 7 -0.10696 y 9 8 0.02724 y 10 1 0.48659 y 10 2 -0.11509 y 10 3 0.06974 y 10 4 -0.05856 y 10 5 0.57915 y 10 6 -0.00359 y 10 7 0.34598 y 10 8 -0.10639 y 10 9 -0.13415 y 11 1 -0.23674 y 11 2 -0.01772 y 11 3 -0.20473 y 11 4 0.46831 y 11 5 0.31437 y 11 6 0.01390 y 11 7 0.23031 y 11 8 -0.34196 y 11 9 0.18695 y 11 10 0.15754 y 12 1 0.07692 y 12 2 0.68116 y 12 3 -0.36811 y 12 4 -0.02334 y 12 5 0.07140 y 12 6 -0.14812 y 12 7 0.05766 y 12 8 0.14607 y 12 9 -0.07099 y 12 10 -0.02756 y 12 11 0.14802 y 13 1 0.41323 y 13 2 0.21799 y 13 3 0.23934 y 13 4 0.52478 y 13 5 -0.24249 y 13 6 0.21408 y 13 7 -0.34227 y 13 8 -0.30679 y 13 9 0.03340 y 13 10 0.04565 y 13 11 0.01027 y 13 12 0.05655 y 14 1 -0.23661 y 14 2 -0.06572 y 14 3 -0.10999 y 14 4 0.16594 y 14 5 0.17120 y 14 6 0.33109 y 14 7 0.08205 y 14 8 -0.16667 y 14 9 -0.22648 y 14 10 -0.17738 y 14 11 0.05374 y 14 12 0.13386 y 14 13 0.04012 y 15 1 0.03368 y 15 2 -0.07941 y 15 3 0.04570 y 15 4 0.03112 y 15 5 0.01202 y 15 6 0.02943 y 15 7 -0.00653 y 15 8 -0.06058 y 15 9 0.09018 y 15 10 -0.23405 y 15 11 0.25520 y 15 12 -0.07766 y 15 13 -0.02056 y 15 14 -0.21417 y 16 1 0.33390 y 16 2 -0.02831 y 16 3 0.04046 y 16 4 -0.11602 y 16 5 -0.12875 y 16 6 -0.10025 y 16 7 -0.04009 y 16 8 0.10274 y 16 9 0.20550 y 16 10 -0.00522 y 16 11 -0.02303 y 16 12 -0.10693 y 16 13 0.03174 y 16 14 0.03849 y 16 15 -0.11189 y 17 1 0.09784 y 17 2 0.09432 y 17 3 -0.10904 y 17 4 -0.27530 y 17 5 0.02705 y 17 6 0.56752 y 17 7 0.13853 y 17 8 0.21982 y 17 9 0.18603 y 17 10 0.12077 y 17 11 0.08486 y 17 12 0.09818 y 17 13 0.00562 y 17 14 -0.07292 y 17 15 -0.12912 y 17 16 -0.01876 y 18 1 0.01295 y 18 2 -0.02687 y 18 3 -0.04711 y 18 4 0.07509 y 18 5 0.03630 y 18 6 -0.12435 y 18 7 0.08661 y 18 8 -0.02553 y 18 9 0.13294 y 18 10 -0.01266 y 18 11 -0.01267 y 18 12 0.35074 y 18 13 0.15895 y 18 14 0.11142 y 18 15 -0.01816 y 18 16 -0.15726 y 18 17 0.10413 y 19 1 -0.02708 y 19 2 0.05791 y 19 3 -0.06560 y 19 4 -0.12998 y 19 5 -0.04274 y 19 6 0.33249 y 19 7 -0.02405 y 19 8 0.08618 y 19 9 -0.02469 y 19 10 -0.05469 y 19 11 -0.16502 y 19 12 -0.28618 y 19 13 0.02900 y 19 14 0.14230 y 19 15 0.02896 y 19 16 -0.05178 y 19 17 -0.00274 y 19 18 0.07233 y 20 1 0.00398 y 20 2 -0.05767 y 20 3 0.03764 y 20 4 -0.01896 y 20 5 -0.01105 y 20 6 0.01868 y 20 7 -0.00729 y 20 9 -0.04484 y 20 10 0.11138 y 20 11 0.07152 y 20 12 -0.03739 y 20 13 0.06704 y 20 14 0.01518 y 20 15 0.01554 y 20 16 0.02888 y 20 17 0.05320 y 20 18 0.01842 y 20 19 -0.00448 y 21 1 -0.24401 y 21 2 -0.01029 y 21 3 0.01073 y 21 4 -0.01164 y 21 5 -0.04458 y 21 6 -0.03996 y 21 7 -0.00843 y 21 8 0.00991 y 21 9 -0.08092 y 21 10 0.24734 y 21 11 -0.14561 y 21 12 0.03742 y 21 13 0.13382 y 21 14 -0.15205 y 21 15 0.16776 y 21 16 0.15305 y 21 17 0.01892 y 21 18 -0.04023 y 21 19 -0.13874 y 21 20 0.06509 y 22 1 -0.13246 y 22 2 0.08064 y 22 3 0.03794 y 22 4 0.01299 y 22 5 0.02976 y 22 6 0.01090 y 22 7 -0.00649 y 22 8 -0.00396 y 22 9 -0.01221 y 22 10 0.01632 y 22 11 0.02431 y 22 12 -0.04089 y 22 13 0.13488 y 22 14 0.03117 y 22 15 0.01991 y 22 16 0.06053 y 22 17 0.09985 y 22 18 0.01975 y 22 19 0.11581 y 22 20 0.00639 y 22 21 -0.01901 y 23 1 0.01091 y 23 2 0.01107 y 23 3 0.00820 y 23 4 -0.02638 y 23 5 0.01308 y 23 6 -0.33443 y 23 7 0.01961 y 23 9 0.06344 y 23 10 -0.01785 y 23 11 0.03239 y 23 12 0.04105 y 23 13 -0.13509 y 23 14 -0.18527 y 23 15 0.10464 y 23 17 -0.25883 y 23 18 -0.02280 y 23 19 -0.28077 y 23 20 0.05510 y 23 21 -0.02620 y 23 22 0.05534 y 24 1 0.11557 y 24 2 -0.03609 y 24 3 -0.08817 y 24 4 -0.06771 y 24 5 0.12155 y 24 6 -0.09603 y 24 7 0.06871 y 24 8 0.02716 y 24 9 -0.14020 y 24 10 0.01290 y 24 11 -0.04063 y 24 12 -0.09479 y 24 13 0.05310 y 24 14 -0.15980 y 24 15 -0.48378 y 24 16 -0.34469 y 24 17 0.16944 y 24 18 -0.38077 y 24 19 -0.42342 y 24 20 0.06709 y 24 21 0.00980 y 24 22 -0.33715 y 24 23 -0.14255 z 2 1 -0.00449 z 3 1 -0.00291 z 4 1 -0.00189 z 5 1 -0.00237 z 5 4 -0.00129 z 6 2 0.00283 z 6 3 -0.00165 z 6 4 -0.00131 z 6 5 0.00229 z 7 1 -0.00382 z 7 3 -0.00150 z 7 4 0.02365 z 7 5 0.03251 z 7 6 0.00306 z 8 1 -0.01174 z 8 2 -0.00126 z 8 3 -0.01943 z 8 4 0.05363 z 8 5 0.04207 z 8 7 -0.08033 z 9 1 0.09925 z 9 2 -0.23512 z 9 3 -0.24953 z 9 4 0.13064 z 9 5 0.37428 z 9 6 0.00398 z 9 7 -0.63566 z 9 8 0.31593 z 10 1 -0.18031 z 10 2 0.09858 z 10 3 0.12879 z 10 4 0.09252 z 10 5 0.40453 z 10 6 -0.00115 z 10 7 -0.23562 z 10 8 0.23805 z 10 9 0.03705 z 11 1 0.09384 z 11 2 -0.05126 z 11 3 0.32858 z 11 4 -0.24582 z 11 5 0.18567 z 11 6 0.01257 z 11 7 -0.02721 z 11 8 -0.20037 z 11 9 0.09509 z 11 10 -0.20087 z 12 1 -0.02443 z 12 2 0.15032 z 12 3 -0.28870 z 12 4 -0.45774 z 12 5 0.10437 z 12 6 -0.08397 z 12 7 -0.37175 z 12 8 -0.62386 z 12 9 0.02820 z 12 10 0.11333 z 12 11 -0.04135 z 13 1 -0.16277 z 13 2 -0.40152 z 13 3 0.02092 z 13 4 -0.17008 z 13 5 -0.07822 z 13 6 0.12429 z 13 7 -0.12452 z 13 8 -0.13078 z 13 9 -0.00457 z 13 10 0.07182 z 13 11 0.05754 z 13 12 0.00906 z 14 1 0.09816 z 14 2 0.01691 z 14 3 0.10369 z 14 4 -0.06162 z 14 5 0.05644 z 14 6 0.18763 z 14 7 0.01470 z 14 8 -0.09536 z 14 9 -0.10995 z 14 10 0.12142 z 14 11 0.43102 z 14 12 -0.04632 z 14 13 0.02949 z 15 1 -0.01546 z 15 2 -0.03169 z 15 3 0.04156 z 15 4 0.04979 z 15 5 0.00608 z 15 6 0.01796 z 15 7 -0.00173 z 15 8 0.12092 z 15 9 -0.13632 z 15 10 0.09535 z 15 11 -0.00276 z 15 12 -0.10078 z 15 13 0.06840 z 15 14 -0.36101 z 16 1 -0.13089 z 16 2 0.01096 z 16 3 -0.03805 z 16 4 0.06052 z 16 5 -0.07282 z 16 6 -0.05807 z 16 7 0.05427 z 16 8 0.00215 z 16 9 -0.06566 z 16 10 -0.19295 z 16 11 -0.23695 z 16 12 0.06716 z 16 13 -0.01188 z 16 14 -0.02044 z 16 15 0.46047 z 17 1 -0.03706 z 17 2 0.20771 z 17 3 -0.11181 z 17 4 0.00494 z 17 5 0.04117 z 17 6 0.31505 z 17 7 -0.04181 z 17 8 -0.03597 z 17 9 0.11320 z 17 10 -0.23830 z 17 11 -0.24335 z 17 12 -0.01307 z 17 13 0.24389 z 17 14 -0.11660 z 17 15 0.05053 z 17 16 -0.12008 z 18 1 -0.00129 z 18 2 0.06609 z 18 3 0.04798 z 18 4 -0.02620 z 18 5 0.02841 z 18 6 -0.07203 z 18 7 0.01975 z 18 8 -0.05943 z 18 9 0.10582 z 18 10 -0.20071 z 18 11 0.10625 z 18 12 -0.22793 z 18 13 0.49154 z 18 14 0.11953 z 18 15 -0.29280 z 18 16 0.24384 z 18 17 -0.18415 z 19 1 0.00265 z 19 2 0.03035 z 19 3 -0.06776 z 19 4 -0.01785 z 19 5 -0.03636 z 19 6 0.18669 z 19 7 -0.00108 z 19 8 -0.02506 z 19 9 -0.04959 z 19 10 0.11024 z 19 11 -0.19630 z 19 12 -0.00386 z 19 13 -0.34145 z 19 14 0.22983 z 19 15 -0.41359 z 19 16 0.21042 z 19 17 0.15572 z 19 18 0.03958 z 20 1 0.03374 z 20 2 -0.00879 z 20 3 0.01694 z 20 4 0.04621 z 20 5 -0.01617 z 20 6 0.00985 z 20 7 0.04763 z 20 8 0.05609 z 20 9 0.02160 z 20 10 0.04358 z 20 11 -0.02866 z 20 12 0.02993 z 20 13 -0.00582 z 20 14 -0.03123 z 20 15 0.48028 z 20 16 0.09772 z 20 17 0.00335 z 20 18 0.05225 z 20 19 0.06731 z 21 1 0.32784 z 21 2 -0.00499 z 21 3 0.00929 z 21 4 0.01169 z 21 5 -0.02720 z 21 6 -0.01860 z 21 7 0.04285 z 21 8 0.04012 z 21 9 -0.22484 z 21 10 0.38703 z 21 11 -0.30038 z 21 12 0.09042 z 21 13 0.36863 z 21 14 -0.11448 z 21 15 0.06212 z 21 16 0.43169 z 21 17 0.13521 z 21 18 0.08552 z 21 19 0.16644 z 21 20 0.03822 z 22 1 0.12943 z 22 2 -0.01993 z 22 3 -0.03478 z 22 4 -0.02413 z 22 5 0.05005 z 22 7 -0.11111 z 22 8 -0.01256 z 22 9 -0.15495 z 22 10 0.22389 z 22 11 -0.10326 z 22 12 0.00747 z 22 13 0.14547 z 22 14 -0.36455 z 22 15 -0.29946 z 22 16 -0.30840 z 22 17 0.10165 z 22 18 -0.38111 z 22 19 -0.53236 z 22 20 -0.05940 z 22 21 0.05697 z 23 1 -0.03757 z 23 2 0.00311 z 23 3 0.00124 z 23 4 0.00464 z 23 5 0.02039 z 23 6 -0.16670 z 23 7 -0.02428 z 23 8 -0.00275 z 23 9 0.04047 z 23 10 -0.10300 z 23 11 -0.04499 z 23 12 -0.13201 z 23 13 0.16826 z 23 14 0.25981 z 23 15 -0.04221 z 23 16 -0.26489 z 23 17 0.63999 z 23 18 -0.24367 z 23 19 0.20373 z 23 20 -0.00194 z 23 21 0.03953 z 23 22 -0.05502 z 24 1 -0.03140 z 24 2 0.08037 z 24 3 0.01608 z 24 4 0.00357 z 24 5 0.04827 z 24 6 -0.05451 z 24 7 0.00231 z 24 8 0.00203 z 24 9 -0.04569 z 24 10 0.09652 z 24 11 0.04748 z 24 12 0.01351 z 24 13 -0.08613 z 24 14 -0.04034 z 24 15 -0.02019 z 24 16 0.00401 z 24 17 0.09520 z 24 18 0.10183 z 24 19 -0.10193 z 24 20 -0.01919 z 24 21 -0.10683 z 24 22 -0.08234 z 24 23 0.13200 Num. of Coriolis couplings larger than 0.100D-02: 809 over 900 ........................................................ : QUADRATIC FORCE CONSTANTS IN NORMAL MODES : : : : FI = Frequency [cm-1] : : k = Force Const.[ attoJ * amu(-1) * ang(-2) ] : : K = Force Const.[ Hartrees * amu(-1) * bohr(-2) ] : :......................................................: I J FI(I,J) k(I,J) K(I,J) 1 1 3825.07048 8.62043 0.55369 2 2 3111.71229 5.70491 0.36643 3 3 3091.87437 5.63241 0.36177 4 4 3048.59774 5.47584 0.35172 5 5 3001.02873 5.30628 0.34083 6 6 2661.20079 4.17259 0.26801 7 7 1506.03307 1.33635 0.08583 8 8 1474.69247 1.28131 0.08230 9 9 1403.65760 1.16084 0.07456 10 10 1372.80382 1.11037 0.07132 11 11 1307.78391 1.00768 0.06472 12 12 1263.60323 0.94074 0.06042 13 13 1151.82630 0.78167 0.05021 14 14 1079.16630 0.68616 0.04407 15 15 1047.08757 0.64598 0.04149 16 16 1005.85361 0.59610 0.03829 17 17 870.79003 0.44676 0.02870 18 18 756.05594 0.33679 0.02163 19 19 714.76181 0.30100 0.01933 20 20 384.03781 0.08690 0.00558 21 21 287.12800 0.04857 0.00312 22 22 237.47342 0.03323 0.00213 23 23 201.77473 0.02399 0.00154 24 24 128.57609 0.00974 0.00063 Num. of 2nd derivatives larger than 0.371D-04: 24 over 300 ........................................................ : CUBIC FORCE CONSTANTS IN NORMAL MODES : : : : FI = Reduced values [cm-1] (default input) : : k = Cubic Force Const.[AttoJ*amu(-3/2)*Ang(-3)] : : K = Cubic Force Const.[Hartree*amu(-3/2)*Bohr(-3)] : :......................................................: I J K FI(I,J,K) k(I,J,K) K(I,J,K) 1 1 1 -2585.48307 -62.06372 -2.10950 2 1 1 31.23409 0.67625 0.02299 2 2 1 10.07555 0.19675 0.00669 2 2 2 755.51768 13.30702 0.45230 3 1 1 40.22225 0.86807 0.02951 3 2 1 11.24572 0.21890 0.00744 3 2 2 194.26729 3.41073 0.11593 3 3 1 14.34853 0.27841 0.00946 3 3 2 1070.24090 18.73010 0.63662 3 3 3 422.83598 7.37635 0.25072 4 1 1 -10.02205 -0.21477 -0.00730 4 2 1 -0.44227 -0.00855 -0.00029 4 2 2 -768.08764 -13.39051 -0.45513 4 3 1 -2.70606 -0.05214 -0.00177 4 3 2 455.94305 7.92334 0.26931 4 3 3 -570.96024 -9.89042 -0.33617 4 4 1 2.43887 0.04666 0.00159 4 4 2 -347.37460 -5.99425 -0.20374 4 4 3 115.65185 1.98930 0.06761 4 4 4 -1462.63642 -24.98179 -0.84911 5 1 1 0.30649 0.00652 0.00022 5 2 1 -5.01197 -0.09612 -0.00327 5 2 2 -283.76697 -4.90833 -0.16683 5 3 1 -4.78049 -0.09139 -0.00311 5 3 2 -159.55346 -2.75099 -0.09350 5 3 3 -301.46945 -5.18128 -0.17611 5 4 1 0.83293 0.01581 0.00054 5 4 2 109.73429 1.87873 0.06386 5 4 3 -18.17233 -0.31013 -0.01054 5 4 4 -21.71384 -0.36797 -0.01251 5 5 1 -7.25102 -0.13656 -0.00464 5 5 2 -314.41487 -5.34084 -0.18153 5 5 3 -159.74823 -2.70492 -0.09194 5 5 4 79.59980 1.33835 0.04549 5 5 5 -1819.90509 -30.35924 -1.03189 6 1 1 0.22248 0.00445 0.00015 6 2 2 -12.28013 -0.20002 -0.00680 6 3 2 13.75039 0.22326 0.00759 6 3 3 -12.54928 -0.20310 -0.00690 6 4 2 14.46572 0.23322 0.00793 6 4 3 -13.06160 -0.20991 -0.00713 6 4 4 -1.81900 -0.02903 -0.00099 6 5 2 2.10020 0.03359 0.00114 6 5 3 -1.79152 -0.02857 -0.00097 6 5 4 -1.89596 -0.03002 -0.00102 6 5 5 1.44238 0.02266 0.00077 6 6 1 -0.24252 -0.00405 -0.00014 6 6 2 -16.72203 -0.25189 -0.00856 6 6 3 16.06871 0.24127 0.00820 6 6 4 5.91579 0.08820 0.00300 6 6 5 1.68390 0.02491 0.00085 6 6 6 -1636.15672 -22.79178 -0.77468 7 1 1 2.60774 0.03928 0.00134 7 2 1 1.14500 0.01556 0.00053 7 2 2 26.58720 0.32578 0.01107 7 3 1 0.81831 0.01108 0.00038 7 3 2 56.13859 0.68569 0.02331 7 3 3 33.67350 0.40998 0.01393 7 4 1 -0.46424 -0.00624 -0.00021 7 4 2 -15.76142 -0.19116 -0.00650 7 4 3 -1.46028 -0.01765 -0.00060 7 4 4 1.69951 0.02040 0.00069 7 5 1 2.36355 0.03153 0.00107 7 5 2 49.65685 0.59754 0.02031 7 5 3 48.65258 0.58359 0.01984 7 5 4 -7.96235 -0.09484 -0.00322 7 5 5 47.18205 0.55757 0.01895 7 6 2 0.12406 0.00141 0.00005 7 6 3 -0.35333 -0.00399 -0.00014 7 6 4 0.12021 0.00135 0.00005 7 6 6 -0.84018 -0.00880 -0.00030 7 7 1 -6.07005 -0.05737 -0.00195 7 7 2 -55.50309 -0.47314 -0.01608 7 7 3 -77.37271 -0.65746 -0.02235 7 7 4 13.23064 0.11164 0.00379 7 7 5 118.51889 0.99219 0.03372 7 7 6 -0.67638 -0.00533 -0.00018 7 7 7 -82.59747 -0.48984 -0.01665 8 1 1 2.09686 0.03125 0.00106 8 2 1 -0.38097 -0.00512 -0.00017 8 2 2 -85.37147 -1.03514 -0.03518 8 3 1 -0.55895 -0.00749 -0.00025 8 3 2 46.93074 0.56723 0.01928 8 3 3 -58.64364 -0.70653 -0.02401 8 4 1 -0.22214 -0.00296 -0.00010 8 4 2 -28.08990 -0.33712 -0.01146 8 4 3 27.70067 0.33139 0.01126 8 4 4 -1.77785 -0.02112 -0.00072 8 5 1 -0.38752 -0.00512 -0.00017 8 5 2 -5.00134 -0.05955 -0.00202 8 5 3 -18.42652 -0.21871 -0.00743 8 5 4 5.49584 0.06477 0.00220 8 5 5 -7.11765 -0.08323 -0.00283 8 6 2 1.10955 0.01244 0.00042 8 6 3 -0.98268 -0.01098 -0.00037 8 6 4 0.29986 0.00333 0.00011 8 7 1 1.45065 0.01357 0.00046 8 7 2 10.29127 0.08681 0.00295 8 7 3 34.26117 0.28808 0.00979 8 7 4 39.79842 0.33229 0.01129 8 7 5 -26.22910 -0.21728 -0.00739 8 7 6 -0.29968 -0.00234 -0.00008 8 7 7 25.87034 0.15182 0.00516 8 8 1 -1.24590 -0.01153 -0.00039 8 8 2 -29.28850 -0.24448 -0.00831 8 8 3 39.42860 0.32807 0.01115 8 8 4 169.24607 1.39832 0.04753 8 8 5 15.83783 0.12983 0.00441 8 8 6 -2.29123 -0.01769 -0.00060 8 8 7 15.80817 0.09180 0.00312 8 8 8 88.06937 0.50607 0.01720 9 1 1 -28.90687 -0.42035 -0.01429 9 2 1 0.53668 0.00704 0.00024 9 2 2 16.18404 0.19145 0.00651 9 3 1 1.16869 0.01528 0.00052 9 3 2 -3.43507 -0.04051 -0.00138 9 3 3 16.85515 0.19812 0.00673 9 4 1 -0.44964 -0.00584 -0.00020 9 4 2 0.65917 0.00772 0.00026 9 4 3 -1.47484 -0.01721 -0.00059 9 4 4 11.04135 0.12796 0.00435 9 5 1 1.03650 0.01335 0.00045 9 5 2 -4.75259 -0.05521 -0.00188 9 5 3 -4.10206 -0.04750 -0.00161 9 5 4 1.37689 0.01583 0.00054 9 5 5 16.03125 0.18290 0.00622 9 6 2 -0.20570 -0.00225 -0.00008 9 6 3 0.15930 0.00174 0.00006 9 6 4 0.15018 0.00163 0.00006 9 6 5 0.13321 0.00143 0.00005 9 6 6 2.90169 0.02936 0.00100 9 7 1 -1.84173 -0.01680 -0.00057 9 7 2 -15.75844 -0.12969 -0.00441 9 7 3 -15.81209 -0.12971 -0.00441 9 7 4 1.53691 0.01252 0.00043 9 7 5 -23.45655 -0.18958 -0.00644 9 7 7 7.50007 0.04294 0.00146 9 8 1 -8.87972 -0.08017 -0.00273 9 8 2 -2.88670 -0.02351 -0.00080 9 8 3 -13.59405 -0.11035 -0.00375 9 8 4 -4.34544 -0.03503 -0.00119 9 8 5 25.81624 0.20646 0.00702 9 8 6 -0.15387 -0.00116 -0.00004 9 8 7 -7.76051 -0.04397 -0.00149 9 8 8 3.57603 0.02005 0.00068 9 9 1 74.74819 0.65844 0.02238 9 9 2 -131.41050 -1.04407 -0.03549 9 9 3 -159.65415 -1.26441 -0.04298 9 9 4 30.47408 0.23965 0.00815 9 9 5 151.45679 1.18174 0.04017 9 9 6 -0.85117 -0.00625 -0.00021 9 9 7 -21.76909 -0.12032 -0.00409 9 9 8 14.82976 0.08111 0.00276 9 9 9 47.26931 0.25224 0.00857 10 1 1 44.43286 0.63898 0.02172 10 2 1 -0.34189 -0.00443 -0.00015 10 2 2 7.72232 0.09034 0.00307 10 3 1 -2.11749 -0.02738 -0.00093 10 3 2 -15.75992 -0.18378 -0.00625 10 3 3 -2.02659 -0.02356 -0.00080 10 4 1 1.29907 0.01668 0.00057 10 4 2 15.49694 0.17945 0.00610 10 4 3 -8.52962 -0.09845 -0.00335 10 4 4 24.25875 0.27804 0.00945 10 5 1 0.87662 0.01117 0.00038 10 5 2 8.42687 0.09681 0.00329 10 5 3 7.64534 0.08756 0.00298 10 5 4 -2.46809 -0.02807 -0.00095 10 5 5 42.63011 0.48098 0.01635 10 6 6 4.30844 0.04311 0.00147 10 7 1 1.07928 0.00974 0.00033 10 7 2 31.68372 0.25787 0.00876 10 7 3 30.94723 0.25107 0.00853 10 7 4 -8.44821 -0.06806 -0.00231 10 7 5 35.24879 0.28173 0.00958 10 7 7 1.21397 0.00687 0.00023 10 8 1 14.61999 0.13054 0.00444 10 8 2 -6.14832 -0.04952 -0.00168 10 8 3 -6.16518 -0.04949 -0.00168 10 8 4 -12.81305 -0.10214 -0.00347 10 8 5 10.94466 0.08656 0.00294 10 8 6 -0.16662 -0.00124 -0.00004 10 8 7 -4.61030 -0.02583 -0.00088 10 8 8 -1.67863 -0.00931 -0.00032 10 9 1 -143.76837 -1.25243 -0.04257 10 9 2 35.68783 0.28041 0.00953 10 9 3 32.91594 0.25780 0.00876 10 9 4 7.68717 0.05978 0.00203 10 9 5 113.32644 0.87446 0.02972 10 9 6 -0.91311 -0.00663 -0.00023 10 9 7 -22.79032 -0.12458 -0.00423 10 9 8 15.38706 0.08323 0.00283 10 9 9 -33.34145 -0.17595 -0.00598 10 10 1 249.94419 2.15332 0.07319 10 10 2 23.44008 0.18214 0.00619 10 10 3 10.98691 0.08510 0.00289 10 10 4 7.58422 0.05833 0.00198 10 10 5 175.25639 1.33738 0.04546 10 10 6 -1.47153 -0.01057 -0.00036 10 10 7 11.53208 0.06234 0.00212 10 10 8 -4.24909 -0.02273 -0.00077 10 10 9 45.33581 0.23660 0.00804 10 10 10 -64.44582 -0.33262 -0.01131 11 1 1 -23.11647 -0.32446 -0.01103 11 2 2 -12.40088 -0.14160 -0.00481 11 3 1 0.64544 0.00815 0.00028 11 3 2 1.08688 0.01237 0.00042 11 3 3 -9.73948 -0.11050 -0.00376 11 4 1 -0.97448 -0.01221 -0.00042 11 4 2 -20.05718 -0.22669 -0.00770 11 4 3 17.39198 0.19594 0.00666 11 4 4 -33.23459 -0.37179 -0.01264 11 5 1 0.09761 0.00121 0.00004 11 5 2 4.09818 0.04595 0.00156 11 5 3 5.66859 0.06336 0.00215 11 5 4 0.71755 0.00796 0.00027 11 5 5 20.10678 0.22142 0.00753 11 6 3 -0.15587 -0.00164 -0.00006 11 6 4 0.13184 0.00138 0.00005 11 6 5 0.16866 0.00175 0.00006 11 6 6 6.98617 0.06822 0.00232 11 7 1 -3.76879 -0.03319 -0.00113 11 7 2 -63.17631 -0.50185 -0.01706 11 7 3 -32.17257 -0.25475 -0.00866 11 7 4 1.81560 0.01428 0.00049 11 7 5 -41.01043 -0.31993 -0.01087 11 7 7 2.02868 0.01121 0.00038 11 8 1 -4.87569 -0.04249 -0.00144 11 8 2 -52.78063 -0.41489 -0.01410 11 8 3 82.19836 0.64407 0.02189 11 8 4 -28.08495 -0.21851 -0.00743 11 8 5 25.60666 0.19767 0.00672 11 8 6 -0.88527 -0.00644 -0.00022 11 8 7 0.91416 0.00500 0.00017 11 8 8 2.26849 0.01228 0.00042 11 9 1 74.72009 0.63532 0.02159 11 9 2 66.70088 0.51152 0.01739 11 9 3 101.58108 0.77653 0.02639 11 9 4 -35.61292 -0.27033 -0.00919 11 9 5 51.26167 0.38607 0.01312 11 9 6 -0.61211 -0.00434 -0.00015 11 9 7 -2.19597 -0.01172 -0.00040 11 9 8 -7.40695 -0.03910 -0.00133 11 9 9 11.01108 0.05671 0.00193 11 10 1 -120.91229 -1.01672 -0.03456 11 10 2 -0.33014 -0.00250 -0.00009 11 10 3 19.62149 0.14834 0.00504 11 10 4 -22.29751 -0.16738 -0.00569 11 10 5 75.68531 0.56371 0.01916 11 10 6 -1.05516 -0.00740 -0.00025 11 10 7 12.34208 0.06512 0.00221 11 10 8 -1.77336 -0.00926 -0.00031 11 10 9 -15.70966 -0.08002 -0.00272 11 10 10 28.57072 0.14392 0.00489 11 11 1 53.28636 0.43733 0.01486 11 11 2 2.72685 0.02019 0.00069 11 11 3 -59.19101 -0.43676 -0.01485 11 11 4 146.34409 1.07226 0.03645 11 11 5 83.00967 0.60344 0.02051 11 11 6 -1.54655 -0.01059 -0.00036 11 11 7 17.13053 0.08822 0.00300 11 11 8 -28.82746 -0.14690 -0.00499 11 11 9 -2.24678 -0.01117 -0.00038 11 11 10 -23.79034 -0.11697 -0.00398 11 11 11 25.41991 0.12199 0.00415 12 1 1 4.90722 0.06770 0.00230 12 2 1 0.29143 0.00363 0.00012 12 2 2 -15.37385 -0.17255 -0.00586 12 3 1 0.35979 0.00446 0.00015 12 3 2 8.26136 0.09243 0.00314 12 3 3 -10.74037 -0.11978 -0.00407 12 4 1 0.28280 0.00348 0.00012 12 4 2 -7.75726 -0.08618 -0.00293 12 4 3 3.08424 0.03415 0.00116 12 4 4 -26.36481 -0.28991 -0.00985 12 5 1 0.32809 0.00401 0.00014 12 5 2 2.09439 0.02309 0.00078 12 5 3 -0.80354 -0.00883 -0.00030 12 5 4 -0.44989 -0.00491 -0.00017 12 5 5 0.63341 0.00686 0.00023 12 6 2 -0.86885 -0.00902 -0.00031 12 6 3 0.77918 0.00806 0.00027 12 6 6 3.74348 0.03593 0.00122 12 7 1 0.41836 0.00362 0.00012 12 7 2 20.16551 0.15746 0.00535 12 7 3 17.82999 0.13878 0.00472 12 7 4 -10.02759 -0.07750 -0.00263 12 7 5 17.54069 0.13451 0.00457 12 7 6 -0.38109 -0.00275 -0.00009 12 7 7 3.21128 0.01744 0.00059 12 8 1 2.76407 0.02368 0.00080 12 8 2 -7.65215 -0.05913 -0.00201 12 8 3 -10.54621 -0.08123 -0.00276 12 8 4 -16.70800 -0.12778 -0.00434 12 8 5 0.66932 0.00508 0.00017 12 8 7 -3.73837 -0.02010 -0.00068 12 8 8 -16.56311 -0.08810 -0.00299 12 9 1 -27.41754 -0.22915 -0.00779 12 9 2 -0.46061 -0.00347 -0.00012 12 9 3 -68.02771 -0.51118 -0.01737 12 9 4 -55.07138 -0.41091 -0.01397 12 9 5 40.05018 0.29649 0.01008 12 9 6 -0.56030 -0.00391 -0.00013 12 9 7 -4.91956 -0.02580 -0.00088 12 9 8 -13.04160 -0.06768 -0.00230 12 9 9 3.43358 0.01738 0.00059 12 10 1 45.16735 0.37333 0.01269 12 10 2 38.34445 0.28586 0.00972 12 10 3 -26.05079 -0.19359 -0.00658 12 10 4 -64.16956 -0.47351 -0.01609 12 10 5 51.23432 0.37510 0.01275 12 10 6 -0.38326 -0.00264 -0.00009 12 10 7 0.22566 0.00117 0.00004 12 10 8 -11.48846 -0.05896 -0.00200 12 10 9 6.34421 0.03177 0.00108 12 10 10 8.12219 0.04022 0.00137 12 11 1 -21.37698 -0.17246 -0.00586 12 11 2 123.88852 0.90145 0.03064 12 11 3 -43.48060 -0.31537 -0.01072 12 11 4 64.28933 0.46302 0.01574 12 11 5 4.77040 0.03409 0.00116 12 11 6 -1.45961 -0.00982 -0.00033 12 11 7 1.82033 0.00921 0.00031 12 11 8 19.59632 0.09816 0.00334 12 11 9 -3.53507 -0.01728 -0.00059 12 11 10 1.17761 0.00569 0.00019 12 11 11 9.40291 0.04435 0.00151 12 12 1 5.59014 0.04433 0.00151 12 12 2 -164.35659 -1.17553 -0.03996 12 12 3 161.36044 1.15042 0.03910 12 12 4 262.83430 1.86071 0.06324 12 12 5 48.55000 0.34101 0.01159 12 12 6 6.30324 0.04169 0.00142 12 12 7 5.26564 0.02620 0.00089 12 12 8 36.99534 0.18216 0.00619 12 12 9 1.74408 0.00838 0.00028 12 12 10 -4.48409 -0.02130 -0.00072 12 12 11 10.92909 0.05068 0.00172 12 12 12 6.84466 0.03120 0.00106 13 1 1 16.08634 0.21190 0.00720 13 2 1 1.00946 0.01199 0.00041 13 2 2 -4.56561 -0.04892 -0.00166 13 3 2 6.69190 0.07148 0.00243 13 3 3 1.87514 0.01997 0.00068 13 4 1 1.24750 0.01467 0.00050 13 4 2 -12.21824 -0.12960 -0.00440 13 4 3 6.09702 0.06446 0.00219 13 4 4 -20.17266 -0.21178 -0.00720 13 5 1 -1.10074 -0.01284 -0.00044 13 5 2 -3.54101 -0.03726 -0.00127 13 5 3 -3.40211 -0.03569 -0.00121 13 5 4 1.12548 0.01172 0.00040 13 5 5 -13.49513 -0.13947 -0.00474 13 6 2 0.71994 0.00713 0.00024 13 6 3 -0.76112 -0.00752 -0.00026 13 6 4 -0.65083 -0.00638 -0.00022 13 6 5 -0.16356 -0.00159 -0.00005 13 7 1 0.51156 0.00423 0.00014 13 7 2 -11.73615 -0.08749 -0.00297 13 7 3 -17.29999 -0.12856 -0.00437 13 7 4 0.65939 0.00487 0.00017 13 7 5 -6.55756 -0.04801 -0.00163 13 7 7 -3.50322 -0.01817 -0.00062 13 8 1 13.79462 0.11283 0.00383 13 8 2 11.47084 0.08462 0.00288 13 8 3 -19.41415 -0.14276 -0.00485 13 8 4 -2.20561 -0.01610 -0.00055 13 8 5 -5.78426 -0.04190 -0.00142 13 8 6 -0.94940 -0.00648 -0.00022 13 8 8 -1.05735 -0.00537 -0.00018 13 9 1 -143.50501 -1.14511 -0.03892 13 9 2 -125.75798 -0.90510 -0.03076 13 9 3 -79.77138 -0.57229 -0.01945 13 9 4 -7.56940 -0.05392 -0.00183 13 9 5 -15.78215 -0.11155 -0.00379 13 9 6 1.21747 0.00810 0.00028 13 9 7 3.19267 0.01599 0.00054 13 9 8 -5.31111 -0.02631 -0.00089 13 9 9 -8.23988 -0.03983 -0.00135 13 10 1 242.02587 1.90992 0.06492 13 10 2 -42.08579 -0.29955 -0.01018 13 10 3 29.65658 0.21041 0.00715 13 10 4 -22.85072 -0.16098 -0.00547 13 10 5 -71.62516 -0.50065 -0.01702 13 10 6 0.88560 0.00583 0.00020 13 10 7 -22.26445 -0.11025 -0.00375 13 10 8 -0.41199 -0.00202 -0.00007 13 10 9 17.36300 0.08300 0.00282 13 10 10 -50.17301 -0.23720 -0.00806 13 11 1 -116.11569 -0.89435 -0.03040 13 11 2 89.77354 0.62366 0.02120 13 11 3 19.80193 0.13713 0.00466 13 11 4 137.20138 0.94342 0.03207 13 11 5 -46.00962 -0.31389 -0.01067 13 11 6 0.98929 0.00636 0.00022 13 11 7 -21.28001 -0.10285 -0.00350 13 11 8 -7.04940 -0.03371 -0.00115 13 11 9 -7.27275 -0.03393 -0.00115 13 11 10 20.19639 0.09319 0.00317 13 11 11 -13.75096 -0.06193 -0.00210 13 12 1 38.99233 0.29521 0.01003 13 12 2 116.57485 0.79605 0.02706 13 12 3 -134.83325 -0.91779 -0.03120 13 12 4 69.44478 0.46938 0.01595 13 12 5 -27.51894 -0.18455 -0.00627 13 12 6 -11.89694 -0.07513 -0.00255 13 12 7 3.51902 0.01672 0.00057 13 12 8 22.44481 0.10551 0.00359 13 12 9 -0.54301 -0.00249 -0.00008 13 12 10 -16.34032 -0.07411 -0.00252 13 12 11 6.57332 0.02910 0.00099 13 12 12 12.18280 0.05301 0.00180 13 13 1 224.91714 1.62580 0.05526 13 13 2 9.60752 0.06264 0.00213 13 13 3 -78.33555 -0.50909 -0.01730 13 13 4 199.51951 1.28754 0.04376 13 13 5 43.90437 0.28110 0.00955 13 13 6 18.46342 0.11132 0.00378 13 13 7 10.03888 0.04553 0.00155 13 13 8 -30.10419 -0.13511 -0.00459 13 13 9 25.78152 0.11289 0.00384 13 13 10 -30.23180 -0.13092 -0.00445 13 13 11 19.19945 0.08115 0.00276 13 13 12 -11.72883 -0.04873 -0.00166 13 13 13 -36.74954 -0.14577 -0.00495 14 1 1 -2.70132 -0.03444 -0.00117 14 2 1 -0.16443 -0.00189 -0.00006 14 2 2 -8.83663 -0.09166 -0.00312 14 3 1 0.42757 0.00490 0.00017 14 3 2 11.92685 0.12332 0.00419 14 3 3 -8.06779 -0.08315 -0.00283 14 4 1 -0.76713 -0.00873 -0.00030 14 4 2 3.91681 0.04021 0.00137 14 4 3 -4.83145 -0.04944 -0.00168 14 4 4 -5.98798 -0.06085 -0.00207 14 5 1 0.79006 0.00892 0.00030 14 5 2 -5.24515 -0.05343 -0.00182 14 5 3 -9.87965 -0.10032 -0.00341 14 5 4 0.52845 0.00533 0.00018 14 5 5 -31.80498 -0.31816 -0.01081 14 6 2 0.73491 0.00705 0.00024 14 6 3 -0.97131 -0.00929 -0.00032 14 6 4 -0.39218 -0.00372 -0.00013 14 6 5 -0.82398 -0.00776 -0.00026 14 6 6 -0.81915 -0.00727 -0.00025 14 7 1 3.01847 0.02415 0.00082 14 7 2 106.71360 0.77005 0.02617 14 7 3 75.39035 0.54228 0.01843 14 7 4 -3.72320 -0.02659 -0.00090 14 7 5 52.57015 0.37254 0.01266 14 7 6 0.42324 0.00282 0.00010 14 7 7 7.53283 0.03782 0.00129 14 8 1 -9.59949 -0.07600 -0.00258 14 8 2 69.99614 0.49981 0.01699 14 8 3 -90.70188 -0.64559 -0.02194 14 8 4 47.93110 0.33877 0.01151 14 8 5 -17.32523 -0.12149 -0.00413 14 8 6 -0.56309 -0.00372 -0.00013 14 8 7 3.23241 0.01606 0.00055 14 8 8 8.60970 0.04232 0.00144 14 9 1 81.58213 0.63012 0.02142 14 9 2 29.43449 0.20505 0.00697 14 9 3 61.29170 0.42562 0.01447 14 9 4 -11.39564 -0.07858 -0.00267 14 9 5 3.16192 0.02163 0.00074 14 9 6 1.77527 0.01144 0.00039 14 9 7 -10.12327 -0.04906 -0.00167 14 9 8 8.00986 0.03841 0.00131 14 9 9 28.30607 0.13244 0.00450 14 10 1 -139.15822 -1.06295 -0.03613 14 10 2 -20.93575 -0.14424 -0.00490 14 10 3 -2.91610 -0.02003 -0.00068 14 10 4 -12.58078 -0.08579 -0.00292 14 10 5 68.06838 0.46054 0.01565 14 10 6 0.63843 0.00407 0.00014 14 10 7 19.62657 0.09407 0.00320 14 10 8 0.93752 0.00445 0.00015 14 10 9 7.35167 0.03402 0.00116 14 10 10 62.23058 0.28477 0.00968 14 11 1 66.23175 0.49378 0.01678 14 11 2 15.65762 0.10529 0.00358 14 11 3 -8.97077 -0.06013 -0.00204 14 11 4 -1.13578 -0.00756 -0.00026 14 11 5 -3.27693 -0.02164 -0.00074 14 11 6 2.62359 0.01631 0.00055 14 11 7 -5.38616 -0.02520 -0.00086 14 11 8 7.32037 0.03389 0.00115 14 11 9 11.80841 0.05333 0.00181 14 11 10 1.43199 0.00640 0.00022 14 11 11 40.25289 0.17547 0.00596 14 12 1 -23.43733 -0.17176 -0.00584 14 12 2 46.02939 0.30424 0.01034 14 12 3 -28.06171 -0.18489 -0.00628 14 12 4 8.78942 0.05750 0.00195 14 12 5 18.57688 0.12059 0.00410 14 12 6 -19.79477 -0.12100 -0.00411 14 12 7 2.86236 0.01316 0.00045 14 12 8 -7.21065 -0.03281 -0.00112 14 12 9 -7.51842 -0.03338 -0.00113 14 12 10 12.99032 0.05703 0.00194 14 12 11 -4.51272 -0.01934 -0.00066 14 12 12 36.31284 0.15295 0.00520 14 13 1 -132.44037 -0.92665 -0.03150 14 13 2 36.35434 0.22942 0.00780 14 13 3 31.94461 0.20095 0.00683 14 13 4 56.50951 0.35298 0.01200 14 13 5 -30.18189 -0.18705 -0.00636 14 13 6 33.04788 0.19287 0.00656 14 13 7 -10.47423 -0.04598 -0.00156 14 13 8 -7.75157 -0.03368 -0.00114 14 13 9 -18.13646 -0.07687 -0.00261 14 13 10 10.51010 0.04405 0.00150 14 13 11 -17.22617 -0.07047 -0.00240 14 13 12 -14.19269 -0.05707 -0.00194 14 13 13 30.78237 0.11819 0.00402 14 14 1 76.72730 0.51963 0.01766 14 14 2 -32.77072 -0.20018 -0.00680 14 14 3 -57.49532 -0.35008 -0.01190 14 14 4 73.62907 0.44517 0.01513 14 14 5 53.67976 0.32201 0.01094 14 14 6 55.46949 0.31334 0.01065 14 14 7 17.92494 0.07617 0.00259 14 14 8 -18.31286 -0.07701 -0.00262 14 14 9 17.92258 0.07353 0.00250 14 14 10 -0.53627 -0.00218 -0.00007 14 14 11 2.31834 0.00918 0.00031 14 14 12 4.70173 0.01830 0.00062 14 14 13 -23.42551 -0.08706 -0.00296 14 14 14 52.24478 0.18794 0.00639 15 1 1 18.99239 0.23853 0.00811 15 2 1 1.82725 0.02070 0.00070 15 2 2 -21.28916 -0.21751 -0.00739 15 3 1 2.36405 0.02669 0.00091 15 3 2 -7.17461 -0.07307 -0.00248 15 3 3 -16.46266 -0.16713 -0.00568 15 4 1 -0.59384 -0.00666 -0.00023 15 4 2 -1.06071 -0.01073 -0.00036 15 4 3 1.14679 0.01156 0.00039 15 4 4 -12.18563 -0.12198 -0.00415 15 5 1 -0.38704 -0.00431 -0.00015 15 5 2 -9.12643 -0.09157 -0.00311 15 5 3 -3.44846 -0.03449 -0.00117 15 5 4 2.40128 0.02385 0.00081 15 5 5 -45.96008 -0.45288 -0.01539 15 6 2 0.44631 0.00422 0.00014 15 6 3 -0.27637 -0.00260 -0.00009 15 6 4 -0.16795 -0.00157 -0.00005 15 6 5 -0.14786 -0.00137 -0.00005 15 7 1 1.73887 0.01370 0.00047 15 7 2 18.13158 0.12888 0.00438 15 7 3 15.72794 0.11144 0.00379 15 7 4 -3.95562 -0.02783 -0.00095 15 7 5 6.18990 0.04321 0.00147 15 7 7 5.36817 0.02655 0.00090 15 8 1 2.07297 0.01617 0.00055 15 8 2 5.61894 0.03952 0.00134 15 8 3 -11.11495 -0.07793 -0.00265 15 8 4 0.26797 0.00187 0.00006 15 8 5 -4.91722 -0.03397 -0.00115 15 8 8 -14.62104 -0.07080 -0.00241 15 9 1 -23.37000 -0.17780 -0.00604 15 9 2 12.89920 0.08852 0.00301 15 9 3 27.86242 0.19059 0.00648 15 9 4 0.27760 0.00189 0.00006 15 9 5 -25.85843 -0.17426 -0.00592 15 9 6 0.22359 0.00142 0.00005 15 9 7 32.97865 0.15744 0.00535 15 9 8 -17.28311 -0.08165 -0.00278 15 9 9 19.15300 0.08827 0.00300 15 10 1 40.63664 0.30575 0.01039 15 10 2 -15.39144 -0.10445 -0.00355 15 10 3 -2.22787 -0.01507 -0.00051 15 10 4 4.19216 0.02816 0.00096 15 10 5 -19.27373 -0.12845 -0.00437 15 10 7 18.57616 0.08770 0.00298 15 10 8 -5.43087 -0.02537 -0.00086 15 10 9 -12.93449 -0.05895 -0.00200 15 10 10 54.74286 0.24675 0.00839 15 11 1 -18.51060 -0.13594 -0.00462 15 11 2 -12.73908 -0.08438 -0.00287 15 11 3 -4.25460 -0.02809 -0.00095 15 11 4 2.76636 0.01814 0.00062 15 11 5 -12.08677 -0.07862 -0.00267 15 11 6 -0.26852 -0.00164 -0.00006 15 11 7 -4.78677 -0.02206 -0.00075 15 11 8 3.47126 0.01583 0.00054 15 11 9 5.67558 0.02525 0.00086 15 11 10 -6.61004 -0.02908 -0.00099 15 11 11 -32.95934 -0.14153 -0.00481 15 12 1 6.23812 0.04503 0.00153 15 12 2 26.30832 0.17129 0.00582 15 12 3 -22.77646 -0.14782 -0.00502 15 12 4 -21.03207 -0.13554 -0.00461 15 12 5 -8.55399 -0.05469 -0.00186 15 12 6 -1.48275 -0.00893 -0.00030 15 12 7 9.20581 0.04170 0.00142 15 12 8 14.90297 0.06680 0.00227 15 12 9 12.71235 0.05559 0.00189 15 12 10 17.38277 0.07517 0.00256 15 12 11 6.99575 0.02953 0.00100 15 12 12 -4.10145 -0.01702 -0.00058 15 13 1 31.14302 0.21464 0.00730 15 13 2 0.61703 0.00384 0.00013 15 13 3 25.21060 0.15621 0.00531 15 13 4 4.28342 0.02635 0.00090 15 13 5 5.59030 0.03413 0.00116 15 13 6 2.81257 0.01617 0.00055 15 13 7 5.22330 0.02259 0.00077 15 13 8 -0.99478 -0.00426 -0.00014 15 13 9 3.05261 0.01274 0.00043 15 13 10 4.68514 0.01934 0.00066 15 13 11 -16.88110 -0.06803 -0.00231 15 13 12 -5.66807 -0.02245 -0.00076 15 13 13 17.49459 0.06616 0.00225 15 14 1 -15.31031 -0.10214 -0.00347 15 14 2 -15.44476 -0.09293 -0.00316 15 14 3 -8.39088 -0.05033 -0.00171 15 14 4 6.43467 0.03832 0.00130 15 14 5 -0.67272 -0.00398 -0.00014 15 14 6 5.01772 0.02792 0.00095 15 14 7 1.94973 0.00816 0.00028 15 14 8 -17.00651 -0.07044 -0.00239 15 14 9 -24.48506 -0.09895 -0.00336 15 14 10 9.23909 0.03692 0.00126 15 14 11 32.23991 0.12576 0.00427 15 14 12 10.10923 0.03876 0.00132 15 14 13 -17.00790 -0.06226 -0.00212 15 14 14 1.01066 0.00358 0.00012 15 15 1 5.88094 0.03864 0.00131 15 15 2 -8.87144 -0.05258 -0.00179 15 15 3 -0.76650 -0.00453 -0.00015 15 15 4 7.19206 0.04219 0.00143 15 15 5 4.61513 0.02686 0.00091 15 15 7 -26.29952 -0.10844 -0.00369 15 15 8 16.77614 0.06845 0.00233 15 15 9 10.39158 0.04136 0.00141 15 15 10 -13.46957 -0.05302 -0.00180 15 15 11 13.31849 0.05117 0.00174 15 15 12 -1.72633 -0.00652 -0.00022 15 15 13 -26.84726 -0.09681 -0.00329 15 15 14 127.75696 0.44591 0.01516 15 15 15 84.17058 0.28938 0.00984 16 1 1 13.00127 0.16004 0.00544 16 2 1 1.90313 0.02113 0.00072 16 2 2 -15.26753 -0.15289 -0.00520 16 3 1 2.26886 0.02511 0.00085 16 3 2 -15.91332 -0.15885 -0.00540 16 3 3 -25.09108 -0.24966 -0.00849 16 4 2 1.57648 0.01563 0.00053 16 4 3 7.00108 0.06917 0.00235 16 4 4 -4.20434 -0.04125 -0.00140 16 5 1 -2.01507 -0.02197 -0.00075 16 5 2 -2.85490 -0.02808 -0.00095 16 5 3 -3.04315 -0.02983 -0.00101 16 5 4 1.03557 0.01008 0.00034 16 5 5 -21.59431 -0.20855 -0.00709 16 6 2 -0.31178 -0.00289 -0.00010 16 6 3 0.24099 0.00222 0.00008 16 6 4 0.41352 0.00379 0.00013 16 6 5 0.12121 0.00110 0.00004 16 6 6 -0.58652 -0.00502 -0.00017 16 7 1 -1.25806 -0.00972 -0.00033 16 7 2 -58.42043 -0.40699 -0.01383 16 7 3 -31.77821 -0.22068 -0.00750 16 7 4 10.30526 0.07106 0.00242 16 7 5 -70.53094 -0.48254 -0.01640 16 7 6 0.21240 0.00137 0.00005 16 7 7 8.17443 0.03962 0.00135 16 8 1 14.88011 0.11373 0.00387 16 8 2 -42.34524 -0.29192 -0.00992 16 8 3 55.63162 0.38229 0.01299 16 8 4 -2.30065 -0.01570 -0.00053 16 8 5 18.92153 0.12810 0.00435 16 8 6 0.75086 0.00479 0.00016 16 8 7 2.33170 0.01118 0.00038 16 8 8 11.98865 0.05690 0.00193 16 9 1 -133.84981 -0.99810 -0.03392 16 9 2 -4.26688 -0.02870 -0.00098 16 9 3 -16.16000 -0.10834 -0.00368 16 9 4 13.84824 0.09219 0.00313 16 9 5 -6.15164 -0.04063 -0.00138 16 9 6 -0.43403 -0.00270 -0.00009 16 9 7 7.57956 0.03546 0.00121 16 9 8 12.10162 0.05603 0.00190 16 9 9 62.07294 0.28039 0.00953 16 10 1 230.68375 1.70116 0.05782 16 10 2 2.26073 0.01504 0.00051 16 10 3 -8.36444 -0.05546 -0.00188 16 10 4 20.35109 0.13398 0.00455 16 10 5 -59.33748 -0.38759 -0.01317 16 10 6 0.19737 0.00121 0.00004 16 10 7 -7.15127 -0.03309 -0.00112 16 10 8 9.65946 0.04423 0.00150 16 10 9 14.93341 0.06671 0.00227 16 10 10 21.78943 0.09626 0.00327 16 11 1 -112.15777 -0.80727 -0.02744 16 11 2 -33.55904 -0.21786 -0.00740 16 11 3 28.32357 0.18329 0.00623 16 11 4 -27.04596 -0.17379 -0.00591 16 11 5 15.08859 0.09620 0.00327 16 11 6 0.20500 0.00123 0.00004 16 11 7 1.06907 0.00483 0.00016 16 11 8 -9.27065 -0.04143 -0.00141 16 11 9 -18.42547 -0.08034 -0.00273 16 11 10 22.42797 0.09671 0.00329 16 11 11 42.17539 0.17750 0.00603 16 12 1 37.62071 0.26617 0.00905 16 12 2 -21.12027 -0.13477 -0.00458 16 12 3 6.34802 0.04038 0.00137 16 12 4 -40.96030 -0.25872 -0.00879 16 12 5 -26.09307 -0.16352 -0.00556 16 12 6 6.48869 0.03829 0.00130 16 12 7 -7.09583 -0.03150 -0.00107 16 12 8 -22.02837 -0.09677 -0.00329 16 12 9 6.18864 0.02652 0.00090 16 12 10 -5.73329 -0.02430 -0.00083 16 12 11 -3.50857 -0.01451 -0.00049 16 12 12 18.47383 0.07512 0.00255 16 13 1 212.08405 1.43260 0.04869 16 13 2 -32.70910 -0.19928 -0.00677 16 13 3 1.17588 0.00714 0.00024 16 13 4 -56.57875 -0.34119 -0.01160 16 13 5 22.53210 0.13481 0.00458 16 13 6 -10.92448 -0.06155 -0.00209 16 13 7 8.32266 0.03528 0.00120 16 13 8 0.73190 0.00307 0.00010 16 13 9 26.35509 0.10784 0.00367 16 13 10 -27.18269 -0.11000 -0.00374 16 13 11 -0.38164 -0.00151 -0.00005 16 13 12 7.37341 0.02863 0.00097 16 13 13 20.87078 0.07736 0.00263 16 14 1 -123.15545 -0.80523 -0.02737 16 14 2 10.48640 0.06184 0.00210 16 14 3 12.43720 0.07311 0.00248 16 14 4 -41.57708 -0.24269 -0.00825 16 14 5 -61.17349 -0.35428 -0.01204 16 14 6 -18.78761 -0.10246 -0.00348 16 14 7 -17.99389 -0.07382 -0.00251 16 14 8 22.33355 0.09067 0.00308 16 14 9 -5.25723 -0.02082 -0.00071 16 14 10 12.75134 0.04995 0.00170 16 14 11 -0.96242 -0.00368 -0.00013 16 14 12 -0.41749 -0.00157 -0.00005 16 14 13 -10.82678 -0.03885 -0.00132 16 14 14 37.12183 0.12892 0.00438 16 15 1 28.63104 0.18440 0.00627 16 15 2 7.64996 0.04444 0.00151 16 15 3 5.72915 0.03317 0.00113 16 15 4 -5.80397 -0.03337 -0.00113 16 15 5 -12.24853 -0.06987 -0.00237 16 15 6 -1.41972 -0.00763 -0.00026 16 15 7 -1.57487 -0.00636 -0.00022 16 15 8 -21.86321 -0.08743 -0.00297 16 15 9 -33.45635 -0.13053 -0.00444 16 15 10 -31.28608 -0.12071 -0.00410 16 15 11 -11.17236 -0.04207 -0.00143 16 15 12 30.43878 0.11268 0.00383 16 15 13 4.72643 0.01670 0.00057 16 15 14 -19.34522 -0.06618 -0.00225 16 15 15 232.84734 0.78462 0.02667 16 16 1 192.69276 1.21635 0.04134 16 16 2 3.14395 0.01790 0.00061 16 16 3 6.35055 0.03604 0.00123 16 16 4 26.97482 0.15201 0.00517 16 16 5 45.40822 0.25389 0.00863 16 16 6 6.06609 0.03194 0.00109 16 16 7 3.54277 0.01403 0.00048 16 16 8 2.43428 0.00954 0.00032 16 16 9 22.84434 0.08735 0.00297 16 16 10 -18.30912 -0.06924 -0.00235 16 16 11 2.01462 0.00744 0.00025 16 16 12 -8.37330 -0.03038 -0.00103 16 16 13 2.48941 0.00862 0.00029 16 16 14 59.51692 0.19955 0.00678 16 16 15 25.57724 0.08447 0.00287 16 16 16 135.98328 0.44017 0.01496 17 1 1 -3.32165 -0.03804 -0.00129 17 2 1 -0.16038 -0.00166 -0.00006 17 2 2 -4.51679 -0.04208 -0.00143 17 3 1 0.26567 0.00274 0.00009 17 3 2 -10.07338 -0.09356 -0.00318 17 3 3 -9.43271 -0.08733 -0.00297 17 4 3 2.71690 0.02498 0.00085 17 4 4 3.19784 0.02919 0.00099 17 5 1 -1.20839 -0.01226 -0.00042 17 5 2 4.02172 0.03680 0.00125 17 5 3 6.16817 0.05626 0.00191 17 5 4 -1.50086 -0.01359 -0.00046 17 5 5 16.61750 0.14932 0.00508 17 6 2 0.51117 0.00440 0.00015 17 6 3 -0.25976 -0.00223 -0.00008 17 6 4 1.51190 0.01289 0.00044 17 6 5 -0.43279 -0.00366 -0.00012 17 6 6 7.57910 0.06039 0.00205 17 7 1 -5.26694 -0.03785 -0.00129 17 7 2 -100.01264 -0.64828 -0.02203 17 7 3 -117.56052 -0.75960 -0.02582 17 7 4 22.37538 0.14356 0.00488 17 7 5 -90.73742 -0.57761 -0.01963 17 7 6 0.87714 0.00526 0.00018 17 7 7 -2.36340 -0.01066 -0.00036 17 8 1 6.01562 0.04278 0.00145 17 8 2 58.46104 0.37498 0.01275 17 8 3 12.81611 0.08194 0.00279 17 8 4 9.96680 0.06328 0.00215 17 8 5 23.61093 0.14873 0.00506 17 8 6 -0.83232 -0.00494 -0.00017 17 8 8 2.33109 0.01029 0.00035 17 9 1 -39.62310 -0.27491 -0.00934 17 9 2 50.74281 0.31754 0.01079 17 9 3 -1.02756 -0.00641 -0.00022 17 9 4 -8.15982 -0.05054 -0.00172 17 9 5 45.81642 0.28157 0.00957 17 9 6 1.80326 0.01044 0.00035 17 9 7 3.21739 0.01401 0.00048 17 9 8 -4.86567 -0.02096 -0.00071 17 9 9 0.34853 0.00146 0.00005 17 10 1 71.78889 0.49258 0.01674 17 10 2 45.11810 0.27922 0.00949 17 10 3 -4.49349 -0.02772 -0.00094 17 10 4 -6.56910 -0.04024 -0.00137 17 10 5 7.11464 0.04324 0.00147 17 10 6 -0.69898 -0.00400 -0.00014 17 10 7 -6.37095 -0.02743 -0.00093 17 10 8 -2.96398 -0.01263 -0.00043 17 10 9 -6.85272 -0.02848 -0.00097 17 10 10 -21.95815 -0.09026 -0.00307 17 11 1 -34.54284 -0.23133 -0.00786 17 11 2 -26.17414 -0.15810 -0.00537 17 11 3 -44.28553 -0.26665 -0.00906 17 11 4 -89.48944 -0.53504 -0.01819 17 11 5 73.86787 0.43818 0.01489 17 11 6 4.80087 0.02682 0.00091 17 11 7 27.49946 0.11556 0.00393 17 11 8 16.16837 0.06723 0.00229 17 11 9 -15.21896 -0.06174 -0.00210 17 11 10 -4.02730 -0.01616 -0.00055 17 11 11 -7.95508 -0.03115 -0.00106 17 12 1 12.37881 0.08149 0.00277 17 12 2 -125.48502 -0.74506 -0.02532 17 12 3 140.29009 0.83030 0.02822 17 12 4 28.67938 0.16855 0.00573 17 12 5 8.70949 0.05078 0.00173 17 12 6 -40.66502 -0.22328 -0.00759 17 12 7 -7.70086 -0.03181 -0.00108 17 12 8 2.90912 0.01189 0.00040 17 12 9 3.72480 0.01485 0.00050 17 12 10 -10.65708 -0.04203 -0.00143 17 12 11 -5.21735 -0.02008 -0.00068 17 12 12 2.65371 0.01004 0.00034 17 13 1 67.85290 0.42646 0.01449 17 13 2 4.03365 0.02287 0.00078 17 13 3 -16.79574 -0.09491 -0.00323 17 13 4 -104.05831 -0.58387 -0.01985 17 13 5 -17.44807 -0.09713 -0.00330 17 13 6 71.66843 0.37571 0.01277 17 13 7 3.43450 0.01354 0.00046 17 13 8 24.22676 0.09454 0.00321 17 13 9 8.06904 0.03072 0.00104 17 13 10 -6.30522 -0.02374 -0.00081 17 13 11 7.52827 0.02767 0.00094 17 13 12 6.17580 0.02231 0.00076 17 13 13 9.15912 0.03159 0.00107 17 14 1 -38.98933 -0.23719 -0.00806 17 14 2 38.78172 0.21280 0.00723 17 14 3 43.10714 0.23578 0.00801 17 14 4 -17.53961 -0.09526 -0.00324 17 14 5 -62.83673 -0.33860 -0.01151 17 14 6 119.06318 0.60416 0.02054 17 14 7 -16.64410 -0.06354 -0.00216 17 14 8 6.70103 0.02531 0.00086 17 14 9 -8.97605 -0.03308 -0.00112 17 14 10 1.46700 0.00535 0.00018 17 14 11 4.11102 0.01462 0.00050 17 14 12 7.12432 0.02491 0.00085 17 14 13 8.82656 0.02947 0.00100 17 14 14 1.49999 0.00485 0.00016 17 15 1 6.01656 0.03605 0.00123 17 15 2 25.02484 0.13526 0.00460 17 15 3 -6.66444 -0.03591 -0.00122 17 15 4 -6.90265 -0.03693 -0.00126 17 15 5 -11.02582 -0.05852 -0.00199 17 15 6 9.73198 0.04864 0.00165 17 15 7 -2.37154 -0.00892 -0.00030 17 15 8 9.81230 0.03651 0.00124 17 15 9 16.50270 0.05991 0.00204 17 15 10 -9.51813 -0.03417 -0.00116 17 15 11 -8.40117 -0.02944 -0.00100 17 15 12 -7.47188 -0.02573 -0.00087 17 15 13 17.45487 0.05740 0.00195 17 15 14 1.55446 0.00495 0.00017 17 15 15 -35.44266 -0.11112 -0.00378 17 16 1 60.38687 0.35467 0.01205 17 16 2 1.11261 0.00589 0.00020 17 16 3 -26.70159 -0.14100 -0.00479 17 16 4 13.15020 0.06895 0.00234 17 16 5 55.90271 0.29082 0.00988 17 16 6 -39.37668 -0.19290 -0.00656 17 16 7 12.87937 0.04746 0.00161 17 16 8 -13.89939 -0.05069 -0.00172 17 16 9 -0.90159 -0.00321 -0.00011 17 16 10 -1.68466 -0.00593 -0.00020 17 16 11 -2.49344 -0.00856 -0.00029 17 16 12 7.13469 0.02408 0.00082 17 16 13 -12.00528 -0.03869 -0.00132 17 16 14 -19.71934 -0.06152 -0.00209 17 16 15 12.22793 0.03758 0.00128 17 16 16 -16.82497 -0.05067 -0.00172 17 17 1 18.33737 0.10021 0.00341 17 17 2 -78.51820 -0.38701 -0.01315 17 17 3 -23.13676 -0.11367 -0.00386 17 17 4 89.72668 0.43775 0.01488 17 17 5 132.14404 0.63964 0.02174 17 17 6 246.50319 1.12360 0.03819 17 17 7 19.79331 0.06787 0.00231 17 17 8 -19.96359 -0.06774 -0.00230 17 17 9 2.00662 0.00664 0.00023 17 17 10 -8.62467 -0.02824 -0.00096 17 17 11 -12.02628 -0.03843 -0.00131 17 17 13 9.84638 0.02953 0.00100 17 17 14 40.65926 0.11802 0.00401 17 17 15 -7.02859 -0.02010 -0.00068 17 17 16 2.91937 0.00818 0.00028 17 17 17 57.57161 0.15011 0.00510 18 1 1 -2.30481 -0.02460 -0.00084 18 2 2 2.71325 0.02356 0.00080 18 3 1 0.41612 0.00399 0.00014 18 3 2 -3.91782 -0.03391 -0.00115 18 3 3 -5.52557 -0.04767 -0.00162 18 4 2 13.03052 0.11198 0.00381 18 4 3 -10.25157 -0.08781 -0.00298 18 4 4 15.78443 0.13426 0.00456 18 5 1 -1.01287 -0.00957 -0.00033 18 5 2 3.49784 0.02982 0.00101 18 5 3 3.66220 0.03112 0.00106 18 5 4 -3.62218 -0.03057 -0.00104 18 5 5 18.22502 0.15260 0.00519 18 6 2 -1.15197 -0.00925 -0.00031 18 6 3 0.75337 0.00603 0.00020 18 6 4 -1.17902 -0.00937 -0.00032 18 6 5 0.30933 0.00244 0.00008 18 6 6 1.75264 0.01301 0.00044 18 7 1 -5.09356 -0.03411 -0.00116 18 7 2 -54.89402 -0.33156 -0.01127 18 7 3 -146.71975 -0.88335 -0.03002 18 7 4 29.74974 0.17785 0.00605 18 7 5 -89.75555 -0.53239 -0.01810 18 7 6 -0.37649 -0.00210 -0.00007 18 7 7 5.23609 0.02200 0.00075 18 8 1 1.81763 0.01204 0.00041 18 8 2 236.01913 1.41063 0.04795 18 8 3 -130.98026 -0.78034 -0.02652 18 8 4 43.97079 0.26012 0.00884 18 8 5 2.98021 0.01749 0.00059 18 8 6 -1.05478 -0.00583 -0.00020 18 8 7 -3.45610 -0.01437 -0.00049 18 8 8 2.18527 0.00899 0.00031 18 9 1 -8.88643 -0.05745 -0.00195 18 9 2 33.27191 0.19401 0.00659 18 9 3 62.77295 0.36486 0.01240 18 9 4 -11.86990 -0.06851 -0.00233 18 9 5 33.79527 0.19352 0.00658 18 9 6 -0.63534 -0.00343 -0.00012 18 9 7 1.94521 0.00789 0.00027 18 9 8 3.36950 0.01353 0.00046 18 9 9 2.10525 0.00824 0.00028 18 10 1 19.23572 0.12298 0.00418 18 10 2 -5.63138 -0.03247 -0.00110 18 10 3 26.98385 0.15511 0.00527 18 10 4 -17.93809 -0.10239 -0.00348 18 10 5 3.82774 0.02168 0.00074 18 10 7 0.98942 0.00397 0.00013 18 10 8 4.43946 0.01762 0.00060 18 10 9 -8.77318 -0.03398 -0.00115 18 10 10 -16.18691 -0.06200 -0.00211 18 11 1 -10.02698 -0.06257 -0.00213 18 11 2 -3.29139 -0.01853 -0.00063 18 11 3 -91.37639 -0.51266 -0.01742 18 11 4 -66.62426 -0.37116 -0.01262 18 11 5 66.79423 0.36920 0.01255 18 11 6 -2.66162 -0.01385 -0.00047 18 11 7 25.34435 0.09924 0.00337 18 11 8 13.10958 0.05080 0.00173 18 11 9 -6.64198 -0.02511 -0.00085 18 11 10 -5.14362 -0.01923 -0.00065 18 11 11 -18.11835 -0.06611 -0.00225 18 12 1 4.18201 0.02565 0.00087 18 12 2 21.89497 0.12113 0.00412 18 12 3 27.61439 0.15229 0.00518 18 12 4 10.62279 0.05817 0.00198 18 12 5 -12.17818 -0.06617 -0.00225 18 12 6 8.54862 0.04374 0.00149 18 12 7 -3.49848 -0.01347 -0.00046 18 12 8 -7.58944 -0.02891 -0.00098 18 12 9 4.65396 0.01729 0.00059 18 12 10 1.53134 0.00563 0.00019 18 12 11 -19.02483 -0.06824 -0.00232 18 12 12 -15.56467 -0.05487 -0.00187 18 13 1 17.08530 0.10006 0.00340 18 13 2 21.33128 0.11267 0.00383 18 13 3 27.13771 0.14289 0.00486 18 13 4 35.38383 0.18500 0.00629 18 13 5 -12.17907 -0.06318 -0.00215 18 13 6 -16.34715 -0.07985 -0.00271 18 13 7 -5.65557 -0.02078 -0.00071 18 13 8 -5.40724 -0.01966 -0.00067 18 13 9 3.18116 0.01129 0.00038 18 13 10 7.16298 0.02513 0.00085 18 13 11 -21.82237 -0.07473 -0.00254 18 13 12 -5.00214 -0.01684 -0.00057 18 13 13 -29.95839 -0.09628 -0.00327 18 14 1 -8.84127 -0.05012 -0.00170 18 14 2 12.95258 0.06622 0.00225 18 14 3 66.16489 0.33721 0.01146 18 14 4 118.38515 0.59911 0.02036 18 14 5 -53.41874 -0.26822 -0.00912 18 14 6 -26.17588 -0.12377 -0.00421 18 14 7 -19.27356 -0.06855 -0.00233 18 14 8 -17.13765 -0.06032 -0.00205 18 14 9 3.58952 0.01233 0.00042 18 14 10 3.69020 0.01253 0.00043 18 14 11 -13.16279 -0.04363 -0.00148 18 14 12 3.89020 0.01267 0.00043 18 14 13 -22.70244 -0.07062 -0.00240 18 14 14 -8.94407 -0.02693 -0.00092 18 15 1 0.85987 0.00480 0.00016 18 15 2 9.73434 0.04902 0.00167 18 15 3 8.08025 0.04056 0.00138 18 15 4 7.16144 0.03570 0.00121 18 15 5 -9.94474 -0.04919 -0.00167 18 15 6 -2.22464 -0.01036 -0.00035 18 15 7 -2.47495 -0.00867 -0.00029 18 15 8 -4.85394 -0.01683 -0.00057 18 15 9 -3.24928 -0.01099 -0.00037 18 15 10 -11.21108 -0.03750 -0.00127 18 15 11 5.71725 0.01867 0.00063 18 15 12 -6.35953 -0.02041 -0.00069 18 15 13 13.01027 0.03986 0.00135 18 15 14 -9.85180 -0.02922 -0.00099 18 15 15 12.48478 0.03647 0.00124 18 16 1 13.48803 0.07382 0.00251 18 16 2 8.08793 0.03992 0.00136 18 16 3 -45.91364 -0.22591 -0.00768 18 16 4 -64.02879 -0.31283 -0.01063 18 16 5 51.27186 0.24854 0.00845 18 16 6 8.51080 0.03885 0.00132 18 16 7 10.60410 0.03641 0.00124 18 16 8 12.31245 0.04184 0.00142 18 16 10 0.71595 0.00235 0.00008 18 16 11 7.85796 0.02515 0.00085 18 16 13 -1.12629 -0.00338 -0.00011 18 16 14 11.62451 0.03379 0.00115 18 16 15 2.55088 0.00730 0.00025 18 16 16 15.68683 0.04402 0.00150 18 17 1 3.54787 0.01807 0.00061 18 17 2 -54.99586 -0.25258 -0.00859 18 17 3 -56.64573 -0.25933 -0.00881 18 17 4 33.11189 0.15052 0.00512 18 17 5 121.35357 0.54734 0.01860 18 17 6 -58.15589 -0.24700 -0.00840 18 17 7 19.76081 0.06314 0.00215 18 17 8 -12.77650 -0.04040 -0.00137 18 17 9 4.28122 0.01321 0.00045 18 17 10 0.93260 0.00284 0.00010 18 17 11 6.88939 0.02051 0.00070 18 17 12 1.48777 0.00435 0.00015 18 17 13 0.66239 0.00185 0.00006 18 17 14 -11.29670 -0.03055 -0.00104 18 17 15 -14.38018 -0.03831 -0.00130 18 17 16 11.01540 0.02876 0.00098 18 17 17 -43.28503 -0.10516 -0.00357 18 18 2 -117.30121 -0.50199 -0.01706 18 18 3 15.17813 0.06475 0.00220 18 18 4 263.79625 1.11740 0.03798 18 18 5 131.93470 0.55448 0.01885 18 18 6 16.54198 0.06547 0.00223 18 18 7 12.00457 0.03574 0.00121 18 18 8 -36.94459 -0.10884 -0.00370 18 18 10 -1.71838 -0.00488 -0.00017 18 18 11 -14.17844 -0.03934 -0.00134 18 18 12 11.90685 0.03247 0.00110 18 18 13 -8.92377 -0.02323 -0.00079 18 18 14 3.89163 0.00981 0.00033 18 18 15 -8.36063 -0.02075 -0.00071 18 18 16 5.27909 0.01284 0.00044 18 18 17 40.21223 0.09103 0.00309 18 18 18 -33.08027 -0.06978 -0.00237 19 1 1 2.78229 0.02887 0.00098 19 2 1 0.12800 0.00120 0.00004 19 2 2 22.68984 0.19154 0.00651 19 3 2 -13.99132 -0.11773 -0.00400 19 3 3 23.05494 0.19338 0.00657 19 4 1 0.23468 0.00217 0.00007 19 4 2 -8.30451 -0.06939 -0.00236 19 4 3 8.91234 0.07423 0.00252 19 4 4 10.01099 0.08279 0.00281 19 5 1 1.00908 0.00927 0.00032 19 5 2 -3.14634 -0.02608 -0.00089 19 5 3 1.04396 0.00863 0.00029 19 5 4 2.99001 0.02453 0.00083 19 5 5 -1.86981 -0.01522 -0.00052 19 6 2 -1.75306 -0.01369 -0.00047 19 6 3 2.29704 0.01787 0.00061 19 6 4 3.08872 0.02387 0.00081 19 6 5 0.59802 0.00458 0.00016 19 6 6 15.67660 0.11317 0.00385 19 7 1 3.22472 0.02100 0.00071 19 7 2 16.31490 0.09581 0.00326 19 7 3 84.44804 0.49435 0.01680 19 7 4 -28.53549 -0.16587 -0.00564 19 7 5 55.03633 0.31741 0.01079 19 7 6 1.11808 0.00607 0.00021 19 7 7 3.85981 0.01577 0.00054 19 8 1 -1.67115 -0.01077 -0.00037 19 8 2 -177.73413 -1.03285 -0.03511 19 8 3 108.91046 0.63088 0.02144 19 8 4 -74.57479 -0.42895 -0.01458 19 8 5 -1.30006 -0.00742 -0.00025 19 8 7 -0.33045 -0.00134 -0.00005 19 8 8 2.60475 0.01042 0.00035 19 9 1 15.03152 0.09449 0.00321 19 9 2 3.64710 0.02068 0.00070 19 9 3 -32.63811 -0.18445 -0.00627 19 9 4 7.65042 0.04293 0.00146 19 9 5 -32.06420 -0.17853 -0.00607 19 9 6 0.76381 0.00400 0.00014 19 9 7 0.56199 0.00222 0.00008 19 9 8 2.44524 0.00954 0.00032 19 9 9 -10.60962 -0.04040 -0.00137 19 10 1 -28.56067 -0.17755 -0.00603 19 10 2 15.51011 0.08696 0.00296 19 10 3 -29.47683 -0.16475 -0.00560 19 10 4 16.02755 0.08895 0.00302 19 10 5 -14.81336 -0.08157 -0.00277 19 10 6 -1.38409 -0.00718 -0.00024 19 10 7 0.35577 0.00139 0.00005 19 10 8 1.81334 0.00700 0.00024 19 10 9 -1.69457 -0.00638 -0.00022 19 11 1 13.50470 0.08194 0.00279 19 11 2 -1.72510 -0.00944 -0.00032 19 11 3 34.47544 0.18806 0.00639 19 11 4 39.40044 0.21342 0.00725 19 11 5 -44.51386 -0.23923 -0.00813 19 11 6 3.82050 0.01934 0.00066 19 11 7 -12.03999 -0.04584 -0.00156 19 11 8 -7.33964 -0.02765 -0.00094 19 11 9 9.52737 0.03502 0.00119 19 11 10 -2.17715 -0.00791 -0.00027 19 11 11 -7.50210 -0.02662 -0.00090 19 12 1 -4.69179 -0.02798 -0.00095 19 12 2 -58.51921 -0.31479 -0.01070 19 12 3 34.26261 0.18372 0.00624 19 12 4 13.27959 0.07071 0.00240 19 12 5 6.41704 0.03390 0.00115 19 12 6 -32.62087 -0.16228 -0.00552 19 12 7 2.69859 0.01010 0.00034 19 12 8 -10.50765 -0.03891 -0.00132 19 12 9 5.31335 0.01920 0.00065 19 12 10 11.16326 0.03989 0.00136 19 12 11 3.82326 0.01333 0.00045 19 12 12 -50.11888 -0.17180 -0.00584 19 13 1 -25.37670 -0.14450 -0.00491 19 13 2 1.84410 0.00947 0.00032 19 13 3 -15.03117 -0.07695 -0.00262 19 13 4 -59.39713 -0.30194 -0.01026 19 13 5 8.48331 0.04279 0.00145 19 13 6 55.98385 0.26590 0.00904 19 13 7 6.92835 0.02475 0.00084 19 13 8 12.41293 0.04389 0.00149 19 13 9 -5.27384 -0.01819 -0.00062 19 13 10 4.02840 0.01374 0.00047 19 13 11 -6.39984 -0.02131 -0.00072 19 13 12 15.37004 0.05030 0.00171 19 13 13 -24.30967 -0.07596 -0.00258 19 14 1 15.07634 0.08310 0.00282 19 14 2 -18.34510 -0.09120 -0.00310 19 14 3 -35.54087 -0.17612 -0.00599 19 14 4 -107.76644 -0.53027 -0.01802 19 14 5 31.66763 0.15460 0.00525 19 14 6 89.44149 0.41119 0.01398 19 14 7 9.02522 0.03121 0.00106 19 14 8 19.01519 0.06507 0.00221 19 14 9 1.49870 0.00500 0.00017 19 14 10 -5.27322 -0.01741 -0.00059 19 14 11 -13.02742 -0.04198 -0.00143 19 14 12 11.59396 0.03673 0.00125 19 14 13 -10.45612 -0.03162 -0.00107 19 14 14 -1.52082 -0.00445 -0.00015 19 15 1 -1.50992 -0.00820 -0.00028 19 15 2 0.75757 0.00371 0.00013 19 15 3 -10.90395 -0.05322 -0.00181 19 15 4 -18.48150 -0.08958 -0.00304 19 15 5 3.83155 0.01843 0.00063 19 15 6 7.92056 0.03587 0.00122 19 15 7 2.65628 0.00905 0.00031 19 15 8 -0.42733 -0.00144 -0.00005 19 15 9 -12.26255 -0.04033 -0.00137 19 15 10 -2.36606 -0.00770 -0.00026 19 15 11 -10.80407 -0.03430 -0.00117 19 15 12 4.58227 0.01430 0.00049 19 15 13 -12.18696 -0.03631 -0.00123 19 15 15 3.99315 0.01134 0.00039 19 16 1 -22.21606 -0.11821 -0.00402 19 16 2 0.33849 0.00162 0.00006 19 16 3 24.08954 0.11525 0.00392 19 16 4 64.14627 0.30472 0.01036 19 16 5 -23.33463 -0.10998 -0.00374 19 16 6 -29.01794 -0.12879 -0.00438 19 16 7 -9.20654 -0.03074 -0.00104 19 16 8 -5.69499 -0.01882 -0.00064 19 16 9 4.08331 0.01316 0.00045 19 16 10 3.66822 0.01169 0.00040 19 16 11 7.60974 0.02368 0.00080 19 16 12 -6.98219 -0.02135 -0.00073 19 16 13 9.00583 0.02630 0.00089 19 16 14 8.87268 0.02508 0.00085 19 16 15 -1.72976 -0.00482 -0.00016 19 16 16 13.50154 0.03684 0.00125 19 17 1 -7.82000 -0.03872 -0.00132 19 17 2 2.84215 0.01269 0.00043 19 17 3 46.41359 0.20660 0.00702 19 17 4 -3.43774 -0.01519 -0.00052 19 17 5 -69.28523 -0.30384 -0.01033 19 17 6 175.90874 0.72644 0.02469 19 17 7 -10.08267 -0.03132 -0.00106 19 17 9 -0.79219 -0.00238 -0.00008 19 17 11 5.66188 0.01639 0.00056 19 17 12 -3.44617 -0.00981 -0.00033 19 17 13 5.92947 0.01611 0.00055 19 17 14 -8.02060 -0.02109 -0.00072 19 17 15 0.92209 0.00239 0.00008 19 17 16 -3.71338 -0.00943 -0.00032 19 17 17 -0.79472 -0.00188 -0.00006 19 18 1 -2.28726 -0.01055 -0.00036 19 18 2 41.66228 0.17336 0.00589 19 18 3 -13.49059 -0.05595 -0.00190 19 18 4 -221.13184 -0.91074 -0.03096 19 18 5 -76.36286 -0.31204 -0.01061 19 18 6 -45.30379 -0.17433 -0.00593 19 18 7 -6.71946 -0.01945 -0.00066 19 18 8 25.91839 0.07424 0.00252 19 18 9 -7.98000 -0.02230 -0.00076 19 18 10 -7.62826 -0.02108 -0.00072 19 18 12 13.94191 0.03697 0.00126 19 18 13 -5.13888 -0.01301 -0.00044 19 18 14 -12.43518 -0.03047 -0.00104 19 18 15 22.04126 0.05320 0.00181 19 18 16 -6.15559 -0.01456 -0.00049 19 18 17 11.50849 0.02533 0.00086 19 18 18 -51.50056 -0.10563 -0.00359 19 19 1 3.26229 0.01463 0.00050 19 19 2 -9.89955 -0.04005 -0.00136 19 19 3 11.87451 0.04789 0.00163 19 19 4 200.00186 0.80091 0.02722 19 19 5 47.81549 0.18998 0.00646 19 19 6 118.17961 0.44216 0.01503 19 19 8 -22.00982 -0.06130 -0.00208 19 19 9 -3.23644 -0.00879 -0.00030 19 19 10 -2.75904 -0.00741 -0.00025 19 19 11 27.96746 0.07335 0.00249 19 19 12 4.26985 0.01101 0.00037 19 19 13 11.91213 0.02932 0.00100 19 19 14 -4.74386 -0.01130 -0.00038 19 19 15 8.62477 0.02024 0.00069 19 19 16 -7.19429 -0.01655 -0.00056 19 19 17 9.75033 0.02087 0.00071 19 19 18 -66.34799 -0.13231 -0.00450 19 19 19 -67.14470 -0.13019 -0.00443 20 1 1 -8.69967 -0.06617 -0.00225 20 2 1 -0.21459 -0.00147 -0.00005 20 2 2 3.75948 0.02326 0.00079 20 3 1 0.30976 0.00212 0.00007 20 3 2 0.57793 0.00356 0.00012 20 3 3 3.47403 0.02136 0.00073 20 4 1 -0.82798 -0.00562 -0.00019 20 4 2 3.20821 0.01965 0.00067 20 4 3 -2.54028 -0.01551 -0.00053 20 4 4 5.48673 0.03326 0.00113 20 5 1 -1.47370 -0.00993 -0.00034 20 5 2 -0.31911 -0.00194 -0.00007 20 5 3 -0.44647 -0.00270 -0.00009 20 5 5 2.11493 0.01262 0.00043 20 6 2 -0.63985 -0.00366 -0.00012 20 6 3 0.54207 0.00309 0.00011 20 6 4 0.28548 0.00162 0.00005 20 6 5 -0.24008 -0.00135 -0.00005 20 6 6 2.33922 0.01238 0.00042 20 7 1 -1.82776 -0.00872 -0.00030 20 7 2 -2.76870 -0.01192 -0.00041 20 7 3 3.96428 0.01701 0.00058 20 7 4 -0.37469 -0.00160 -0.00005 20 7 5 -5.77147 -0.02440 -0.00083 20 7 7 -7.03130 -0.02106 -0.00072 20 8 1 3.51224 0.01659 0.00056 20 8 2 -12.86050 -0.05478 -0.00186 20 8 3 10.07843 0.04279 0.00145 20 8 4 -2.06588 -0.00871 -0.00030 20 8 5 1.52804 0.00639 0.00022 20 8 6 0.55057 0.00217 0.00007 20 8 7 2.08350 0.00617 0.00021 20 8 8 -2.23833 -0.00656 -0.00022 20 9 1 -23.09620 -0.10642 -0.00362 20 9 2 0.72660 0.00302 0.00010 20 9 3 8.42125 0.03489 0.00119 20 9 4 10.99552 0.04523 0.00154 20 9 5 -10.41399 -0.04250 -0.00144 20 9 7 2.59783 0.00751 0.00026 20 9 8 -0.44241 -0.00127 -0.00004 20 9 9 2.47242 0.00690 0.00023 20 10 1 43.04169 0.19613 0.00667 20 10 2 -7.66425 -0.03150 -0.00107 20 10 3 0.73234 0.00300 0.00010 20 10 4 14.04529 0.05714 0.00194 20 10 5 -15.77885 -0.06369 -0.00216 20 10 9 -2.45677 -0.00678 -0.00023 20 10 10 -1.96038 -0.00535 -0.00018 20 11 1 -16.55989 -0.07365 -0.00250 20 11 2 -28.48699 -0.11427 -0.00388 20 11 3 16.95258 0.06779 0.00230 20 11 4 -16.21750 -0.06439 -0.00219 20 11 5 -3.57113 -0.01407 -0.00048 20 11 7 -2.64532 -0.00738 -0.00025 20 11 8 -1.61826 -0.00447 -0.00015 20 11 10 11.06220 0.02947 0.00100 20 11 11 -5.13091 -0.01334 -0.00045 20 12 1 9.42298 0.04119 0.00140 20 12 2 23.36100 0.09211 0.00313 20 12 3 -29.27560 -0.11507 -0.00391 20 12 4 -55.28548 -0.21577 -0.00733 20 12 5 -9.49107 -0.03675 -0.00125 20 12 6 -2.74198 -0.01000 -0.00034 20 12 7 -1.89088 -0.00519 -0.00018 20 12 8 -8.94147 -0.02427 -0.00082 20 12 9 9.35385 0.02477 0.00084 20 12 10 2.46439 0.00645 0.00022 20 12 11 -0.66197 -0.00169 -0.00006 20 12 12 -16.03157 -0.04028 -0.00137 20 13 1 34.90504 0.14569 0.00495 20 13 2 -31.22834 -0.11756 -0.00400 20 13 3 27.13483 0.10183 0.00346 20 13 4 -27.81484 -0.10364 -0.00352 20 13 5 7.93719 0.02934 0.00100 20 13 6 2.80688 0.00977 0.00033 20 13 7 0.62562 0.00164 0.00006 20 13 8 -3.23429 -0.00838 -0.00028 20 13 9 1.92122 0.00486 0.00017 20 13 10 -7.59091 -0.01898 -0.00065 20 13 11 -7.66448 -0.01871 -0.00064 20 13 12 -3.43354 -0.00824 -0.00028 20 13 13 -4.41388 -0.01011 -0.00034 20 14 1 -19.29886 -0.07797 -0.00265 20 14 2 -10.29648 -0.03752 -0.00128 20 14 3 4.15244 0.01508 0.00051 20 14 4 -15.02550 -0.05419 -0.00184 20 14 5 -5.04936 -0.01807 -0.00061 20 14 6 4.07489 0.01373 0.00047 20 14 7 1.77799 0.00451 0.00015 20 14 8 -2.15690 -0.00541 -0.00018 20 14 9 -3.06845 -0.00751 -0.00026 20 14 10 -3.34824 -0.00810 -0.00028 20 14 11 8.79809 0.02078 0.00071 20 14 12 6.11187 0.01419 0.00048 20 14 13 -7.40163 -0.01641 -0.00056 20 14 14 -19.57093 -0.04200 -0.00143 20 15 1 0.66609 0.00265 0.00009 20 15 2 -6.22948 -0.02236 -0.00076 20 15 3 4.40482 0.01576 0.00054 20 15 4 7.61836 0.02707 0.00092 20 15 5 1.92756 0.00679 0.00023 20 15 6 0.56273 0.00187 0.00006 20 15 7 -0.62525 -0.00156 -0.00005 20 15 8 8.30183 0.02051 0.00070 20 15 9 24.20034 0.05834 0.00198 20 15 10 14.29960 0.03409 0.00116 20 15 12 1.87793 0.00430 0.00015 20 15 14 7.53818 0.01593 0.00054 20 15 15 -38.72470 -0.08063 -0.00274 20 16 1 27.74960 0.10824 0.00368 20 16 2 6.33751 0.02230 0.00076 20 16 3 -1.48433 -0.00521 -0.00018 20 16 4 13.68219 0.04764 0.00162 20 16 5 0.82834 0.00286 0.00010 20 16 6 -1.10624 -0.00360 -0.00012 20 16 7 3.94959 0.00967 0.00033 20 16 8 -3.30978 -0.00802 -0.00027 20 16 9 -5.40315 -0.01277 -0.00043 20 16 10 -6.25846 -0.01462 -0.00050 20 16 11 1.16268 0.00265 0.00009 20 16 12 9.88113 0.02215 0.00075 20 16 13 6.40667 0.01371 0.00047 20 16 14 -13.87890 -0.02875 -0.00098 20 16 15 8.65590 0.01766 0.00060 20 16 16 -43.52659 -0.08706 -0.00296 20 17 1 14.25955 0.05175 0.00176 20 17 2 28.54799 0.09344 0.00318 20 17 3 -25.43228 -0.08298 -0.00282 20 17 5 -3.35316 -0.01078 -0.00037 20 17 6 6.37049 0.01928 0.00066 20 17 7 -2.16310 -0.00493 -0.00017 20 17 9 1.46207 0.00321 0.00011 20 17 10 7.10705 0.01545 0.00053 20 17 12 -2.35249 -0.00491 -0.00017 20 17 13 -5.91968 -0.01179 -0.00040 20 17 14 3.03857 0.00586 0.00020 20 17 15 1.28624 0.00244 0.00008 20 17 16 7.66247 0.01426 0.00048 20 17 17 -25.59803 -0.04432 -0.00151 20 18 1 11.30290 0.03822 0.00130 20 18 2 3.34956 0.01022 0.00035 20 18 3 -5.83245 -0.01773 -0.00060 20 18 4 -23.06896 -0.06964 -0.00237 20 18 5 -2.31748 -0.00694 -0.00024 20 18 6 -1.68285 -0.00475 -0.00016 20 18 9 -3.16847 -0.00649 -0.00022 20 18 10 3.88522 0.00787 0.00027 20 18 11 13.17438 0.02605 0.00089 20 18 12 8.68868 0.01689 0.00057 20 18 13 3.48393 0.00646 0.00022 20 18 15 0.83028 0.00147 0.00005 20 18 16 -11.95882 -0.02074 -0.00070 20 18 17 9.13594 0.01474 0.00050 20 18 18 -42.49830 -0.06389 -0.00217 20 19 1 -13.99345 -0.04601 -0.00156 20 19 2 11.02874 0.03271 0.00111 20 19 3 -6.26510 -0.01852 -0.00063 20 19 4 11.77643 0.03457 0.00117 20 19 5 -1.96029 -0.00571 -0.00019 20 19 6 1.66652 0.00457 0.00016 20 19 7 1.50830 0.00311 0.00011 20 19 8 -4.24233 -0.00866 -0.00029 20 19 9 -3.47415 -0.00692 -0.00024 20 19 11 -4.69757 -0.00903 -0.00031 20 19 12 14.73048 0.02784 0.00095 20 19 13 2.34573 0.00423 0.00014 20 19 14 -8.49035 -0.01483 -0.00050 20 19 15 -4.47276 -0.00769 -0.00026 20 19 16 -7.32273 -0.01235 -0.00042 20 19 17 12.12445 0.01902 0.00065 20 19 18 -24.68409 -0.03608 -0.00123 20 19 19 -46.81888 -0.06654 -0.00226 20 20 1 65.59483 0.15809 0.00537 20 20 2 -4.41902 -0.00961 -0.00033 20 20 3 3.39299 0.00735 0.00025 20 20 4 17.95295 0.03863 0.00131 20 20 5 6.20580 0.01325 0.00045 20 20 6 2.46735 0.00496 0.00017 20 20 7 -2.95632 -0.00447 -0.00015 20 20 8 7.81845 0.01170 0.00040 20 20 9 8.53871 0.01247 0.00042 20 20 10 -18.47266 -0.02667 -0.00091 20 20 11 6.37332 0.00898 0.00031 20 20 12 -0.94658 -0.00131 -0.00004 20 20 13 -9.84045 -0.01301 -0.00044 20 20 14 6.97174 0.00892 0.00030 20 20 15 -3.10699 -0.00392 -0.00013 20 20 16 -2.06484 -0.00255 -0.00009 20 20 17 1.19425 0.00137 0.00005 20 20 18 -7.20266 -0.00772 -0.00026 20 20 19 -8.37715 -0.00873 -0.00030 20 20 20 -39.05875 -0.02983 -0.00101 21 1 1 -32.34823 -0.21275 -0.00723 21 2 1 -2.30425 -0.01367 -0.00046 21 2 2 -1.12786 -0.00603 -0.00021 21 3 1 1.47482 0.00872 0.00030 21 3 2 7.77682 0.04148 0.00141 21 3 3 4.80072 0.02552 0.00087 21 4 1 -3.53421 -0.02075 -0.00071 21 4 2 -6.69544 -0.03546 -0.00121 21 4 3 2.71128 0.01431 0.00049 21 4 4 -14.29249 -0.07492 -0.00255 21 5 1 -10.08639 -0.05876 -0.00200 21 5 2 -8.30233 -0.04362 -0.00148 21 5 3 -7.19756 -0.03770 -0.00128 21 5 4 2.21597 0.01152 0.00039 21 5 5 -26.43753 -0.13642 -0.00464 21 6 4 0.72867 0.00357 0.00012 21 6 5 0.50303 0.00244 0.00008 21 6 6 4.17839 0.01912 0.00065 21 7 1 -14.20658 -0.05863 -0.00199 21 7 2 -57.59739 -0.21439 -0.00729 21 7 3 -30.31293 -0.11247 -0.00382 21 7 4 1.61960 0.00597 0.00020 21 7 5 -30.88190 -0.11288 -0.00384 21 7 7 8.27139 0.02142 0.00073 21 8 1 9.37491 0.03828 0.00130 21 8 2 -55.00729 -0.20260 -0.00689 21 8 3 64.71877 0.23761 0.00808 21 8 4 -26.15415 -0.09535 -0.00324 21 8 5 10.71232 0.03875 0.00132 21 8 6 -0.98965 -0.00337 -0.00011 21 8 7 -2.94221 -0.00754 -0.00026 21 9 1 -9.75400 -0.03886 -0.00132 21 9 2 7.34445 0.02639 0.00090 21 9 3 5.02918 0.01801 0.00061 21 9 4 2.93947 0.01046 0.00036 21 9 5 -8.96704 -0.03164 -0.00108 21 9 6 -0.49742 -0.00165 -0.00006 21 9 7 -3.02118 -0.00755 -0.00026 21 9 8 0.56425 0.00140 0.00005 21 9 9 25.09180 0.06056 0.00206 21 10 1 31.38320 0.12365 0.00420 21 10 2 2.50385 0.00890 0.00030 21 10 3 -0.70258 -0.00249 -0.00008 21 10 4 12.53217 0.04408 0.00150 21 10 5 -45.24558 -0.15790 -0.00537 21 10 8 -2.25482 -0.00552 -0.00019 21 10 9 -10.73044 -0.02561 -0.00087 21 10 10 -25.46710 -0.06011 -0.00204 21 11 1 17.44512 0.06709 0.00228 21 11 2 -29.33763 -0.10176 -0.00346 21 11 3 -2.82998 -0.00978 -0.00033 21 11 4 22.58185 0.07753 0.00264 21 11 5 11.21375 0.03820 0.00130 21 11 6 1.44438 0.00463 0.00016 21 11 7 -11.10702 -0.02680 -0.00091 21 11 8 3.01324 0.00719 0.00024 21 11 9 19.06425 0.04441 0.00151 21 11 10 4.17401 0.00962 0.00033 21 12 1 23.35313 0.08828 0.00300 21 12 2 10.63186 0.03625 0.00123 21 12 3 -3.98432 -0.01354 -0.00046 21 12 4 -15.36989 -0.05187 -0.00176 21 12 5 -20.07845 -0.06723 -0.00229 21 12 6 -0.82632 -0.00261 -0.00009 21 12 7 2.91930 0.00692 0.00024 21 12 9 5.76388 0.01320 0.00045 21 12 10 -17.07108 -0.03866 -0.00131 21 12 11 10.89821 0.02409 0.00082 21 12 12 -6.79749 -0.01477 -0.00050 21 13 1 -28.56258 -0.10308 -0.00350 21 13 2 -0.56625 -0.00184 -0.00006 21 13 3 9.31348 0.03022 0.00103 21 13 4 -13.10449 -0.04222 -0.00144 21 13 5 9.76778 0.03122 0.00106 21 13 6 5.61671 0.01691 0.00057 21 13 7 11.07841 0.02509 0.00085 21 13 8 -3.50223 -0.00785 -0.00027 21 13 9 -21.65772 -0.04735 -0.00161 21 13 10 -2.55691 -0.00553 -0.00019 21 13 11 -2.66387 -0.00562 -0.00019 21 13 12 -12.13866 -0.02518 -0.00086 21 13 13 12.90957 0.02557 0.00087 21 14 1 36.18476 0.12641 0.00430 21 14 2 5.14011 0.01620 0.00055 21 14 3 6.28554 0.01974 0.00067 21 14 4 -44.14523 -0.13767 -0.00468 21 14 5 -39.30090 -0.12161 -0.00413 21 14 6 6.46907 0.01885 0.00064 21 14 7 -4.76927 -0.01045 -0.00036 21 14 8 0.76103 0.00165 0.00006 21 14 9 25.99857 0.05502 0.00187 21 14 10 -30.39049 -0.06360 -0.00216 21 14 11 12.29222 0.02511 0.00085 21 14 12 3.42525 0.00688 0.00023 21 14 13 -25.88511 -0.04962 -0.00169 21 14 14 31.54002 0.05852 0.00199 21 15 1 -17.83084 -0.06136 -0.00209 21 15 2 -1.96141 -0.00609 -0.00021 21 15 3 6.21662 0.01923 0.00065 21 15 4 -3.83185 -0.01177 -0.00040 21 15 5 -13.76072 -0.04194 -0.00143 21 15 6 0.84482 0.00242 0.00008 21 15 7 1.42443 0.00308 0.00010 21 15 8 -2.39469 -0.00512 -0.00017 21 15 9 -17.80412 -0.03711 -0.00126 21 15 10 31.11443 0.06414 0.00218 21 15 11 -3.08028 -0.00620 -0.00021 21 15 12 10.80426 0.02137 0.00073 21 15 13 8.35486 0.01578 0.00054 21 15 14 -1.58907 -0.00290 -0.00010 21 15 15 17.47192 0.03146 0.00107 21 16 1 -54.30531 -0.18315 -0.00623 21 16 2 -8.92635 -0.02715 -0.00092 21 16 3 -7.01434 -0.02127 -0.00072 21 16 4 25.56389 0.07697 0.00262 21 16 5 23.50713 0.07022 0.00239 21 16 6 -2.51403 -0.00707 -0.00024 21 16 7 4.70176 0.00995 0.00034 21 16 8 -1.84226 -0.00386 -0.00013 21 16 9 7.55891 0.01544 0.00052 21 16 10 -21.46485 -0.04337 -0.00147 21 16 11 6.81863 0.01345 0.00046 21 16 12 -9.06993 -0.01758 -0.00060 21 16 13 -17.88289 -0.03310 -0.00112 21 16 14 -7.79871 -0.01397 -0.00047 21 16 15 11.86551 0.02094 0.00071 21 16 16 -12.85565 -0.02223 -0.00076 21 17 1 16.34428 0.05129 0.00174 21 17 2 -7.80840 -0.02210 -0.00075 21 17 3 -32.84883 -0.09267 -0.00315 21 17 4 -8.31583 -0.02330 -0.00079 21 17 5 38.55621 0.10717 0.00364 21 17 6 4.67122 0.01223 0.00042 21 17 7 0.60779 0.00120 0.00004 21 17 8 1.34120 0.00261 0.00009 21 17 9 1.34490 0.00256 0.00009 21 17 10 4.23563 0.00796 0.00027 21 17 11 1.85467 0.00340 0.00012 21 17 12 5.28535 0.00953 0.00032 21 17 13 8.24157 0.01419 0.00048 21 17 14 -8.05783 -0.01343 -0.00046 21 17 15 11.79259 0.01936 0.00066 21 17 16 1.34066 0.00216 0.00007 21 17 17 6.87446 0.01029 0.00035 21 18 1 69.08295 0.20200 0.00687 21 18 2 -4.68038 -0.01234 -0.00042 21 18 3 -48.83690 -0.12838 -0.00436 21 18 4 -86.40364 -0.22555 -0.00767 21 18 5 34.30856 0.08886 0.00302 21 18 6 -4.13247 -0.01008 -0.00034 21 18 7 -2.02338 -0.00371 -0.00013 21 18 8 1.21004 0.00220 0.00007 21 18 9 3.31466 0.00587 0.00020 21 18 10 12.55176 0.02199 0.00075 21 18 12 1.86179 0.00313 0.00011 21 18 13 9.03309 0.01449 0.00049 21 18 14 -5.49553 -0.00854 -0.00029 21 18 15 9.05172 0.01385 0.00047 21 18 16 5.49546 0.00824 0.00028 21 18 17 2.90619 0.00405 0.00014 21 18 18 8.02676 0.01043 0.00035 21 19 1 -77.95400 -0.22162 -0.00753 21 19 2 10.19784 0.02615 0.00089 21 19 3 23.82396 0.06089 0.00207 21 19 4 70.72324 0.17950 0.00610 21 19 5 -17.96891 -0.04525 -0.00154 21 19 6 6.19390 0.01469 0.00050 21 19 8 2.11616 0.00374 0.00013 21 19 9 -18.93234 -0.03261 -0.00111 21 19 10 28.11173 0.04788 0.00163 21 19 11 -10.84113 -0.01802 -0.00061 21 19 12 -1.74175 -0.00285 -0.00010 21 19 13 14.84309 0.02316 0.00079 21 19 14 -9.66369 -0.01459 -0.00050 21 19 15 -3.96005 -0.00589 -0.00020 21 19 16 1.77964 0.00259 0.00009 21 19 17 2.39230 0.00325 0.00011 21 19 19 7.62069 0.00937 0.00032 21 20 1 494.73437 1.03099 0.03504 21 20 2 -2.87923 -0.00541 -0.00018 21 20 3 -1.82203 -0.00341 -0.00012 21 20 4 11.63717 0.02165 0.00074 21 20 5 7.18178 0.01326 0.00045 21 20 6 -11.37811 -0.01978 -0.00067 21 20 7 -0.99009 -0.00129 -0.00004 21 20 8 -7.05888 -0.00913 -0.00031 21 20 9 54.84198 0.06923 0.00235 21 20 10 -91.36645 -0.11407 -0.00388 21 20 11 32.92841 0.04012 0.00136 21 20 12 -9.76798 -0.01170 -0.00040 21 20 13 -59.87490 -0.06847 -0.00233 21 20 14 24.12590 0.02670 0.00091 21 20 15 6.52912 0.00712 0.00024 21 20 16 -25.50658 -0.02726 -0.00093 21 20 17 -4.42409 -0.00440 -0.00015 21 20 18 6.81008 0.00631 0.00021 21 20 20 11.41303 0.00754 0.00026 21 21 1 4169.83467 7.51365 0.25538 21 21 2 -23.55329 -0.03828 -0.00130 21 21 3 -33.47782 -0.05424 -0.00184 21 21 4 34.01403 0.05472 0.00186 21 21 5 34.84562 0.05562 0.00189 21 21 6 50.80609 0.07636 0.00260 21 21 7 2.34974 0.00266 0.00009 21 21 8 -9.14525 -0.01023 -0.00035 21 21 9 211.24110 0.23058 0.00784 21 21 10 -279.27013 -0.30147 -0.01025 21 21 11 100.46603 0.10585 0.00360 21 21 12 -16.53440 -0.01712 -0.00058 21 21 13 -157.27417 -0.15551 -0.00529 21 21 14 65.04751 0.06226 0.00212 21 21 15 33.55225 0.03163 0.00108 21 21 16 -67.14205 -0.06204 -0.00211 21 21 17 14.59225 0.01255 0.00043 21 21 18 15.55815 0.01246 0.00042 21 21 19 -11.49683 -0.00896 -0.00030 21 21 20 31.35319 0.01790 0.00061 21 21 21 123.59722 0.06102 0.00207 22 1 1 -11.75052 -0.07028 -0.00239 22 2 1 -1.53164 -0.00826 -0.00028 22 2 2 -5.19715 -0.02529 -0.00086 22 3 1 -0.23478 -0.00126 -0.00004 22 3 2 7.23052 0.03507 0.00119 22 3 3 -0.83238 -0.00402 -0.00014 22 4 1 -1.09985 -0.00587 -0.00020 22 4 2 -6.72532 -0.03239 -0.00110 22 4 3 3.27971 0.01574 0.00054 22 4 4 -15.02754 -0.07164 -0.00243 22 5 1 -3.14142 -0.01664 -0.00057 22 5 2 -0.82699 -0.00395 -0.00013 22 5 3 -1.46480 -0.00698 -0.00024 22 5 4 0.52691 0.00249 0.00008 22 5 5 -2.69741 -0.01266 -0.00043 22 6 4 -0.67551 -0.00301 -0.00010 22 6 5 -0.76225 -0.00337 -0.00011 22 6 6 -3.30988 -0.01377 -0.00047 22 7 1 -5.07287 -0.01904 -0.00065 22 7 2 1.98080 0.00671 0.00023 22 7 3 -2.06760 -0.00698 -0.00024 22 7 4 0.79753 0.00267 0.00009 22 7 5 14.52320 0.04828 0.00164 22 7 7 8.69892 0.02049 0.00070 22 8 1 -0.98167 -0.00365 -0.00012 22 8 2 2.72674 0.00913 0.00031 22 8 3 -6.68167 -0.02231 -0.00076 22 8 4 7.01532 0.02326 0.00079 22 8 5 1.79266 0.00590 0.00020 22 8 6 2.76914 0.00858 0.00029 22 8 7 -2.91722 -0.00680 -0.00023 22 8 8 -2.01002 -0.00463 -0.00016 22 9 1 34.17124 0.12381 0.00421 22 9 2 -44.92015 -0.14680 -0.00499 22 9 3 -58.72259 -0.19129 -0.00650 22 9 4 -3.40125 -0.01100 -0.00037 22 9 5 48.50595 0.15567 0.00529 22 9 7 -5.52085 -0.01255 -0.00043 22 9 8 -1.12537 -0.00253 -0.00009 22 9 9 -5.70627 -0.01252 -0.00043 22 10 1 -57.65050 -0.20657 -0.00702 22 10 2 20.85075 0.06739 0.00229 22 10 3 14.14331 0.04556 0.00155 22 10 4 -11.49707 -0.03678 -0.00125 22 10 5 48.63949 0.15437 0.00525 22 10 7 -2.86720 -0.00645 -0.00022 22 10 9 -5.82994 -0.01265 -0.00043 22 10 10 -15.75915 -0.03383 -0.00115 22 11 1 40.89954 0.14304 0.00486 22 11 2 45.03052 0.14204 0.00483 22 11 3 22.95418 0.07217 0.00245 22 11 4 11.14188 0.03479 0.00118 22 11 5 15.71261 0.04867 0.00165 22 11 6 -3.36101 -0.00980 -0.00033 22 11 7 -6.14166 -0.01348 -0.00046 22 11 8 -1.89075 -0.00411 -0.00014 22 11 9 10.14360 0.02149 0.00073 22 11 10 -10.59402 -0.02220 -0.00075 22 11 11 5.23987 0.01072 0.00036 22 12 1 -2.91615 -0.01002 -0.00034 22 12 2 -15.84980 -0.04914 -0.00167 22 12 3 -3.04784 -0.00942 -0.00032 22 12 4 37.05552 0.11372 0.00387 22 12 5 24.58174 0.07485 0.00254 22 12 6 9.51880 0.02729 0.00093 22 12 7 -2.51036 -0.00542 -0.00018 22 12 8 4.22794 0.00902 0.00031 22 12 9 -7.51779 -0.01566 -0.00053 22 12 10 -11.63377 -0.02396 -0.00081 22 12 11 6.30925 0.01268 0.00043 22 12 12 18.62944 0.03681 0.00125 22 13 1 -78.04407 -0.25615 -0.00871 22 13 2 -9.44902 -0.02797 -0.00095 22 13 3 -52.99460 -0.15638 -0.00532 22 13 4 33.96074 0.09951 0.00338 22 13 5 -14.86993 -0.04323 -0.00147 22 13 6 -23.59601 -0.06460 -0.00220 22 13 7 1.27191 0.00262 0.00009 22 13 8 -1.51607 -0.00309 -0.00011 22 13 9 -12.76047 -0.02537 -0.00086 22 13 10 7.12659 0.01401 0.00048 22 13 11 18.92085 0.03631 0.00123 22 13 12 -4.07038 -0.00768 -0.00026 22 13 13 9.40350 0.01694 0.00058 22 14 1 54.50286 0.17315 0.00589 22 14 2 24.20841 0.06937 0.00236 22 14 3 11.86284 0.03388 0.00115 22 14 4 7.65621 0.02171 0.00074 22 14 5 13.52849 0.03807 0.00129 22 14 6 -34.22416 -0.09069 -0.00308 22 14 7 -1.51659 -0.00302 -0.00010 22 14 8 -1.73196 -0.00342 -0.00012 22 14 9 9.86277 0.01898 0.00065 22 14 10 -8.43359 -0.01605 -0.00055 22 14 11 9.23736 0.01716 0.00058 22 14 12 1.21642 0.00222 0.00008 22 14 13 -4.70367 -0.00820 -0.00028 22 14 14 11.48445 0.01938 0.00066 22 15 1 -12.87445 -0.04029 -0.00137 22 15 2 2.82186 0.00796 0.00027 22 15 3 -2.19850 -0.00619 -0.00021 22 15 4 -1.78043 -0.00497 -0.00017 22 15 5 -1.50220 -0.00416 -0.00014 22 15 6 -2.89971 -0.00757 -0.00026 22 15 7 1.35427 0.00266 0.00009 22 15 8 2.16863 0.00421 0.00014 22 15 9 -14.98628 -0.02841 -0.00097 22 15 10 13.75093 0.02578 0.00088 22 15 11 -4.65323 -0.00851 -0.00029 22 15 12 -10.03871 -0.01806 -0.00061 22 15 13 -1.12631 -0.00193 -0.00007 22 15 14 -4.54719 -0.00756 -0.00026 22 15 15 -22.18030 -0.03632 -0.00123 22 16 1 -78.38705 -0.24042 -0.00817 22 16 2 -14.57899 -0.04033 -0.00137 22 16 3 -4.02241 -0.01109 -0.00038 22 16 4 -11.03672 -0.03022 -0.00103 22 16 5 -16.32316 -0.04435 -0.00151 22 16 6 12.09195 0.03093 0.00105 22 16 7 0.67697 0.00130 0.00004 22 16 8 -2.86542 -0.00546 -0.00019 22 16 9 2.95343 0.00549 0.00019 22 16 10 -9.49721 -0.01745 -0.00059 22 16 11 0.89725 0.00161 0.00005 22 16 12 -3.41347 -0.00602 -0.00020 22 16 13 -2.60216 -0.00438 -0.00015 22 16 14 3.74137 0.00610 0.00021 22 16 15 1.30227 0.00209 0.00007 22 16 16 -2.86402 -0.00450 -0.00015 22 17 1 -13.79602 -0.03937 -0.00134 22 17 2 -9.85874 -0.02538 -0.00086 22 17 3 21.81695 0.05598 0.00190 22 17 4 -5.66256 -0.01443 -0.00049 22 17 5 4.53952 0.01147 0.00039 22 17 6 -55.18794 -0.13137 -0.00447 22 17 7 -2.10416 -0.00377 -0.00013 22 17 8 3.69382 0.00655 0.00022 22 17 9 4.97518 0.00860 0.00029 22 17 10 -12.68447 -0.02169 -0.00074 22 17 11 -19.05997 -0.03180 -0.00108 22 17 12 -2.13182 -0.00350 -0.00012 22 17 13 -5.34693 -0.00837 -0.00028 22 17 14 -13.15244 -0.01994 -0.00068 22 17 16 7.97370 0.01167 0.00040 22 17 17 14.47701 0.01971 0.00067 22 18 1 21.66866 0.05762 0.00196 22 18 2 20.46603 0.04909 0.00167 22 18 3 17.51453 0.04187 0.00142 22 18 4 14.72799 0.03496 0.00119 22 18 5 -2.18924 -0.00516 -0.00018 22 18 6 16.84485 0.03736 0.00127 22 18 7 0.66261 0.00111 0.00004 22 18 8 3.74285 0.00618 0.00021 22 18 9 6.91792 0.01114 0.00038 22 18 10 -13.10894 -0.02088 -0.00071 22 18 11 -13.96719 -0.02172 -0.00074 22 18 12 7.75480 0.01185 0.00040 22 18 13 9.13975 0.01334 0.00045 22 18 14 -9.37699 -0.01324 -0.00045 22 18 15 -8.46497 -0.01178 -0.00040 22 18 16 12.23354 0.01668 0.00057 22 18 17 -1.00319 -0.00127 -0.00004 22 19 1 -22.54260 -0.05828 -0.00198 22 19 2 -16.46882 -0.03840 -0.00131 22 19 3 2.81467 0.00654 0.00022 22 19 4 -6.45550 -0.01490 -0.00051 22 19 5 -2.17806 -0.00499 -0.00017 22 19 6 -42.07412 -0.09074 -0.00308 22 19 7 1.47629 0.00240 0.00008 22 19 8 4.30250 0.00691 0.00023 22 19 9 -10.16905 -0.01593 -0.00054 22 19 10 16.91081 0.02619 0.00089 22 19 11 5.38963 0.00815 0.00028 22 19 12 4.80232 0.00714 0.00024 22 19 13 3.67056 0.00521 0.00018 22 19 14 8.27503 0.01136 0.00039 22 19 15 -15.79313 -0.02136 -0.00073 22 19 16 6.23843 0.00827 0.00028 22 19 17 -10.07480 -0.01243 -0.00042 22 19 18 8.91491 0.01025 0.00035 22 19 19 1.91861 0.00214 0.00007 22 20 1 181.66645 0.34429 0.01170 22 20 3 -2.27437 -0.00388 -0.00013 22 20 4 -9.13269 -0.01545 -0.00053 22 20 5 -6.17726 -0.01037 -0.00035 22 20 6 17.52799 0.02771 0.00094 22 20 7 5.97278 0.00710 0.00024 22 20 8 -5.08058 -0.00598 -0.00020 22 20 9 21.63084 0.02483 0.00084 22 20 10 -23.75005 -0.02696 -0.00092 22 20 11 11.87342 0.01316 0.00045 22 20 13 -12.84735 -0.01336 -0.00045 22 20 14 11.19208 0.01127 0.00038 22 20 15 22.53869 0.02235 0.00076 22 20 17 2.88671 0.00261 0.00009 22 20 18 -6.21070 -0.00523 -0.00018 22 20 19 -7.77328 -0.00637 -0.00022 22 20 20 -5.60224 -0.00336 -0.00011 22 21 1 1614.12050 2.64507 0.08990 22 21 2 -7.90006 -0.01168 -0.00040 22 21 3 -5.91633 -0.00872 -0.00030 22 21 4 -8.92538 -0.01306 -0.00044 22 21 5 -10.60265 -0.01539 -0.00052 22 21 6 -83.25775 -0.11380 -0.00387 22 21 7 5.47132 0.00563 0.00019 22 21 9 30.00932 0.02979 0.00101 22 21 10 -23.27986 -0.02285 -0.00078 22 21 11 -3.49387 -0.00335 -0.00011 22 21 12 11.96715 0.01127 0.00038 22 21 13 -6.01229 -0.00541 -0.00018 22 21 14 -11.69346 -0.01018 -0.00035 22 21 15 17.88527 0.01533 0.00052 22 21 16 17.39359 0.01462 0.00050 22 21 17 -7.35244 -0.00575 -0.00020 22 21 18 8.04639 0.00586 0.00020 22 21 19 -10.56342 -0.00748 -0.00025 22 21 20 11.53894 0.00599 0.00020 22 21 21 29.20178 0.01311 0.00045 22 22 1 639.84546 0.95356 0.03241 22 22 2 -13.71827 -0.01844 -0.00063 22 22 3 -24.52406 -0.03286 -0.00112 22 22 4 12.66333 0.01685 0.00057 22 22 5 28.57343 0.03772 0.00128 22 22 6 146.65928 0.18231 0.00620 22 22 7 -15.02319 -0.01405 -0.00048 22 22 8 16.88525 0.01562 0.00053 22 22 9 -27.05288 -0.02442 -0.00083 22 22 10 32.63353 0.02914 0.00099 22 22 11 -12.74647 -0.01111 -0.00038 22 22 12 -5.69783 -0.00488 -0.00017 22 22 13 41.40585 0.03386 0.00115 22 22 15 -44.53248 -0.03472 -0.00118 22 22 16 -25.09124 -0.01918 -0.00065 22 22 17 27.77091 0.01975 0.00067 22 22 18 10.07214 0.00667 0.00023 22 22 19 17.65872 0.01138 0.00039 22 22 20 2.54211 0.00120 0.00004 22 22 21 7.42568 0.00303 0.00010 22 22 22 -4.38656 -0.00163 -0.00006 23 1 1 3.60465 0.01987 0.00068 23 2 2 2.53126 0.01135 0.00039 23 3 1 -0.22521 -0.00112 -0.00004 23 3 2 -1.94377 -0.00869 -0.00030 23 3 3 -1.29595 -0.00578 -0.00020 23 4 1 0.31256 0.00154 0.00005 23 4 2 6.05121 0.02686 0.00091 23 4 3 -3.64176 -0.01612 -0.00055 23 4 4 11.22031 0.04930 0.00168 23 5 1 1.48854 0.00727 0.00025 23 5 2 4.13592 0.01822 0.00062 23 5 3 3.10924 0.01365 0.00046 23 5 4 -1.27999 -0.00558 -0.00019 23 5 5 17.76466 0.07684 0.00261 23 6 2 0.82594 0.00343 0.00012 23 6 4 2.62421 0.01077 0.00037 23 6 6 7.53454 0.02890 0.00098 23 7 2 -65.01309 -0.20286 -0.00689 23 7 3 -37.74734 -0.11740 -0.00399 23 7 4 7.08975 0.02190 0.00074 23 7 5 -40.13208 -0.12297 -0.00418 23 7 6 -0.47142 -0.00136 -0.00005 23 7 7 -0.77656 -0.00169 -0.00006 23 8 1 -2.92741 -0.01002 -0.00034 23 8 2 -52.05539 -0.16073 -0.00546 23 8 3 68.66683 0.21134 0.00718 23 8 4 -9.21178 -0.02815 -0.00096 23 8 5 19.50651 0.05915 0.00201 23 8 6 -9.90839 -0.02829 -0.00096 23 8 7 -2.42749 -0.00521 -0.00018 23 8 8 -10.50526 -0.02233 -0.00076 23 9 1 22.30691 0.07450 0.00253 23 9 2 8.23202 0.02480 0.00084 23 9 3 -7.45449 -0.02238 -0.00076 23 9 4 1.00697 0.00300 0.00010 23 9 5 31.96368 0.09456 0.00321 23 9 6 -3.38481 -0.00943 -0.00032 23 9 7 -4.27350 -0.00896 -0.00030 23 9 8 1.58422 0.00329 0.00011 23 9 9 -4.94776 -0.01001 -0.00034 23 10 1 -42.45124 -0.14021 -0.00477 23 10 2 19.81800 0.05904 0.00201 23 10 3 7.41608 0.02202 0.00075 23 10 4 0.73695 0.00217 0.00007 23 10 5 17.40014 0.05091 0.00173 23 10 6 -0.40974 -0.00113 -0.00004 23 10 7 -0.91848 -0.00190 -0.00006 23 10 8 1.31449 0.00270 0.00009 23 10 9 -0.63568 -0.00127 -0.00004 23 10 10 -3.11417 -0.00616 -0.00021 23 11 1 14.42535 0.04650 0.00158 23 11 2 -16.87479 -0.04907 -0.00167 23 11 3 2.92887 0.00849 0.00029 23 11 4 19.10369 0.05498 0.00187 23 11 5 41.04140 0.11719 0.00398 23 11 6 5.02266 0.01351 0.00046 23 11 7 5.48831 0.01110 0.00038 23 11 8 5.68625 0.01138 0.00039 23 11 9 -2.17634 -0.00425 -0.00014 23 11 10 -1.35257 -0.00261 -0.00009 23 12 1 -10.38343 -0.03290 -0.00112 23 12 2 -0.54705 -0.00156 -0.00005 23 12 3 10.84034 0.03088 0.00105 23 12 4 -5.11679 -0.01448 -0.00049 23 12 5 2.11665 0.00594 0.00020 23 12 6 13.57300 0.03587 0.00122 23 12 7 -3.13094 -0.00623 -0.00021 23 12 8 -2.71615 -0.00534 -0.00018 23 12 9 -1.90910 -0.00366 -0.00012 23 12 10 -1.98008 -0.00376 -0.00013 23 12 11 -11.96287 -0.02217 -0.00075 23 12 12 1.68076 0.00306 0.00010 23 13 1 -30.60633 -0.09260 -0.00315 23 13 2 -5.62727 -0.01536 -0.00052 23 13 3 -7.64512 -0.02080 -0.00071 23 13 4 -16.79331 -0.04536 -0.00154 23 13 5 -7.71343 -0.02067 -0.00070 23 13 6 6.62046 0.01671 0.00057 23 13 7 -2.79401 -0.00530 -0.00018 23 13 8 5.00933 0.00941 0.00032 23 13 9 2.73250 0.00501 0.00017 23 13 10 3.08312 0.00559 0.00019 23 13 11 5.23263 0.00926 0.00031 23 13 12 -2.87942 -0.00501 -0.00017 23 13 13 5.40594 0.00897 0.00031 23 14 1 15.96897 0.04676 0.00159 23 14 2 25.49951 0.06735 0.00229 23 14 3 11.09959 0.02922 0.00099 23 14 4 -43.17349 -0.11287 -0.00384 23 14 5 -27.69251 -0.07183 -0.00244 23 14 6 -2.24791 -0.00549 -0.00019 23 14 7 -0.86236 -0.00158 -0.00005 23 14 8 -2.33134 -0.00424 -0.00014 23 14 9 -8.48139 -0.01505 -0.00051 23 14 10 1.92270 0.00337 0.00011 23 14 11 -1.67022 -0.00286 -0.00010 23 14 12 10.96959 0.01846 0.00063 23 14 13 7.59638 0.01221 0.00041 23 14 14 -15.66222 -0.02436 -0.00083 23 15 1 -0.46757 -0.00135 -0.00005 23 15 2 4.28669 0.01115 0.00038 23 15 3 6.54012 0.01696 0.00058 23 15 4 -4.16875 -0.01074 -0.00036 23 15 5 -1.90922 -0.00488 -0.00017 23 15 6 0.86729 0.00209 0.00007 23 15 8 1.13391 0.00203 0.00007 23 15 9 1.14857 0.00201 0.00007 23 15 10 -4.71623 -0.00815 -0.00028 23 15 11 2.46948 0.00417 0.00014 23 15 12 -9.58717 -0.01589 -0.00054 23 15 13 10.40097 0.01646 0.00056 23 15 14 4.82166 0.00739 0.00025 23 15 15 -7.94388 -0.01199 -0.00041 23 16 1 -23.48330 -0.06639 -0.00226 23 16 2 -13.04031 -0.03325 -0.00113 23 16 3 -4.68267 -0.01190 -0.00040 23 16 4 23.76888 0.05999 0.00204 23 16 5 25.32410 0.06342 0.00216 23 16 6 -1.78153 -0.00420 -0.00014 23 16 8 1.01688 0.00179 0.00006 23 16 9 -1.58692 -0.00272 -0.00009 23 16 10 4.27221 0.00724 0.00025 23 16 11 -6.80018 -0.01124 -0.00038 23 16 12 7.85762 0.01277 0.00043 23 16 13 -11.23377 -0.01743 -0.00059 23 16 14 -10.65038 -0.01599 -0.00054 23 16 15 -7.34011 -0.01086 -0.00037 23 16 16 7.93166 0.01150 0.00039 23 17 1 -13.11924 -0.03451 -0.00117 23 17 2 -16.33402 -0.03875 -0.00132 23 17 3 -28.08351 -0.06642 -0.00226 23 17 4 -2.54840 -0.00598 -0.00020 23 17 5 61.91645 0.14427 0.00490 23 17 6 -64.84974 -0.14229 -0.00484 23 17 7 -1.25161 -0.00207 -0.00007 23 17 8 -4.88062 -0.00797 -0.00027 23 17 9 0.71482 0.00114 0.00004 23 17 10 -7.91507 -0.01247 -0.00042 23 17 11 -0.73644 -0.00113 -0.00004 23 17 12 22.23657 0.03362 0.00114 23 17 13 8.98345 0.01297 0.00044 23 17 14 -8.16432 -0.01141 -0.00039 23 17 15 9.10611 0.01253 0.00043 23 17 16 -19.44505 -0.02623 -0.00089 23 17 17 -14.52623 -0.01823 -0.00062 23 18 1 -14.49594 -0.03553 -0.00121 23 18 2 5.57523 0.01233 0.00042 23 18 3 -58.30470 -0.12849 -0.00437 23 18 4 -82.75624 -0.18109 -0.00616 23 18 5 49.66307 0.10782 0.00366 23 18 6 3.08053 0.00630 0.00021 23 18 7 2.14766 0.00330 0.00011 23 18 8 -2.81168 -0.00428 -0.00015 23 18 9 2.87366 0.00427 0.00015 23 18 10 -3.66156 -0.00538 -0.00018 23 18 11 -3.82002 -0.00547 -0.00019 23 18 12 5.76338 0.00812 0.00028 23 18 13 -12.27719 -0.01651 -0.00056 23 18 14 -5.63803 -0.00734 -0.00025 23 18 15 -8.68338 -0.01114 -0.00038 23 18 16 10.05981 0.01264 0.00043 23 18 17 14.51891 0.01698 0.00058 23 18 18 -10.48731 -0.01143 -0.00039 23 19 1 16.96742 0.04044 0.00137 23 19 2 -7.18857 -0.01545 -0.00053 23 19 3 35.53999 0.07615 0.00259 23 19 4 67.55785 0.14374 0.00489 23 19 5 -28.47011 -0.06010 -0.00204 23 19 6 -26.70238 -0.05308 -0.00180 23 19 8 4.21587 0.00624 0.00021 23 19 9 1.49748 0.00216 0.00007 23 19 10 -4.04129 -0.00577 -0.00020 23 19 11 3.26296 0.00455 0.00015 23 19 12 2.13796 0.00293 0.00010 23 19 13 1.57812 0.00206 0.00007 23 19 14 5.21767 0.00660 0.00022 23 19 15 5.56160 0.00693 0.00024 23 19 16 -11.53288 -0.01409 -0.00048 23 19 17 6.34231 0.00721 0.00025 23 19 18 14.86850 0.01575 0.00054 23 19 19 -14.03618 -0.01446 -0.00049 23 20 1 -87.40764 -0.15270 -0.00519 23 20 2 -2.02968 -0.00320 -0.00011 23 20 3 3.83526 0.00602 0.00020 23 20 4 5.43340 0.00847 0.00029 23 20 5 -2.11716 -0.00328 -0.00011 23 20 6 -78.05480 -0.11374 -0.00387 23 20 7 1.57962 0.00173 0.00006 23 20 8 2.83889 0.00308 0.00010 23 20 9 -9.32335 -0.00987 -0.00034 23 20 10 19.61343 0.02053 0.00070 23 20 11 -8.44998 -0.00863 -0.00029 23 20 12 4.48489 0.00450 0.00015 23 20 13 2.39336 0.00229 0.00008 23 20 14 -6.26325 -0.00581 -0.00020 23 20 15 4.37924 0.00400 0.00014 23 20 16 8.31347 0.00745 0.00025 23 20 17 -5.71346 -0.00476 -0.00016 23 20 19 -2.61129 -0.00197 -0.00007 23 20 20 -3.09982 -0.00172 -0.00006 23 21 1 -690.93877 -1.04368 -0.03547 23 21 2 -2.42533 -0.00330 -0.00011 23 21 4 28.87855 0.03894 0.00132 23 21 5 16.23434 0.02172 0.00074 23 21 6 348.22811 0.43874 0.01491 23 21 7 2.35981 0.00224 0.00008 23 21 8 6.26881 0.00588 0.00020 23 21 9 -37.92736 -0.03470 -0.00118 23 21 10 65.18975 0.05899 0.00201 23 21 11 -22.49978 -0.01987 -0.00068 23 21 12 -12.22320 -0.01061 -0.00036 23 21 13 55.28404 0.04582 0.00156 23 21 14 8.81168 0.00707 0.00024 23 21 15 8.29020 0.00655 0.00022 23 21 16 5.09740 0.00395 0.00013 23 21 17 27.95763 0.02015 0.00068 23 21 18 -6.30592 -0.00423 -0.00014 23 21 19 -2.22629 -0.00145 -0.00005 23 21 20 -5.48504 -0.00263 -0.00009 23 21 21 -20.54716 -0.00850 -0.00029 23 22 1 -259.14449 -0.35599 -0.01210 23 22 2 -8.53362 -0.01057 -0.00036 23 22 3 6.27496 0.00775 0.00026 23 22 4 -4.58243 -0.00562 -0.00019 23 22 5 6.60462 0.00804 0.00027 23 22 6 -559.14899 -0.64068 -0.02178 23 22 7 -8.91195 -0.00768 -0.00026 23 22 8 1.83124 0.00156 0.00005 23 22 9 -8.27594 -0.00689 -0.00023 23 22 10 -4.98445 -0.00410 -0.00014 23 22 11 -9.00213 -0.00723 -0.00025 23 22 12 29.12394 0.02299 0.00078 23 22 13 -24.48188 -0.01846 -0.00063 23 22 14 -64.48625 -0.04705 -0.00160 23 22 15 -22.07967 -0.01587 -0.00054 23 22 16 11.33847 0.00799 0.00027 23 22 17 -61.03921 -0.04001 -0.00136 23 22 18 15.25281 0.00932 0.00032 23 22 19 -5.16961 -0.00307 -0.00010 23 22 20 2.66859 0.00116 0.00004 23 22 22 -11.85532 -0.00406 -0.00014 23 23 1 119.21264 0.15095 0.00513 23 23 2 20.31784 0.02320 0.00079 23 23 3 -26.70209 -0.03040 -0.00103 23 23 4 25.93641 0.02932 0.00100 23 23 5 30.47063 0.03418 0.00116 23 23 6 2478.62188 2.61790 0.08898 23 23 8 14.28503 0.01123 0.00038 23 23 9 11.11163 0.00852 0.00029 23 23 11 8.09927 0.00600 0.00020 23 23 12 -62.28096 -0.04533 -0.00154 23 23 13 36.60832 0.02544 0.00086 23 23 14 52.78598 0.03550 0.00121 23 23 15 6.33599 0.00420 0.00014 23 23 16 -36.39520 -0.02363 -0.00080 23 23 17 37.93319 0.02292 0.00078 23 23 18 -4.96349 -0.00279 -0.00009 23 23 19 -46.50485 -0.02546 -0.00087 23 23 20 -3.72208 -0.00149 -0.00005 23 23 21 -12.14805 -0.00421 -0.00014 23 23 22 21.69250 0.00684 0.00023 23 23 23 -28.84680 -0.00839 -0.00029 24 2 1 1.00502 0.00399 0.00014 24 2 2 -0.34126 -0.00122 -0.00004 24 3 1 0.93469 0.00370 0.00013 24 3 2 1.48661 0.00531 0.00018 24 3 3 1.88956 0.00672 0.00023 24 4 2 2.53510 0.00898 0.00031 24 4 3 -1.33472 -0.00471 -0.00016 24 4 4 0.45309 0.00159 0.00005 24 5 1 -0.41984 -0.00164 -0.00006 24 5 3 -1.16802 -0.00409 -0.00014 24 5 4 1.27998 0.00445 0.00015 24 5 5 -2.01369 -0.00695 -0.00024 24 6 2 -0.44644 -0.00148 -0.00005 24 6 5 -0.53742 -0.00175 -0.00006 24 6 6 -1.32961 -0.00407 -0.00014 24 7 1 6.25975 0.01729 0.00059 24 7 2 120.81984 0.30093 0.01023 24 7 3 153.54033 0.38121 0.01296 24 7 4 -29.55175 -0.07286 -0.00248 24 7 5 118.45021 0.28974 0.00985 24 7 7 0.80758 0.00140 0.00005 24 8 1 16.25974 0.04443 0.00151 24 8 2 -97.25195 -0.23970 -0.00815 24 8 3 24.75832 0.06083 0.00207 24 8 4 -16.09047 -0.03925 -0.00133 24 8 5 -11.74223 -0.02842 -0.00097 24 8 6 2.22933 0.00508 0.00017 24 9 1 -145.90966 -0.38900 -0.01322 24 9 2 123.96393 0.29809 0.01013 24 9 3 96.19928 0.23058 0.00784 24 9 4 -12.16941 -0.02896 -0.00098 24 9 5 20.48867 0.04838 0.00164 24 9 6 -1.42900 -0.00318 -0.00011 24 9 7 0.89094 0.00149 0.00005 24 9 8 -0.69068 -0.00114 -0.00004 24 10 1 271.64076 0.71620 0.02434 24 10 2 17.40911 0.04140 0.00141 24 10 3 -48.17607 -0.11420 -0.00388 24 10 4 7.81891 0.01840 0.00063 24 10 5 154.61881 0.36109 0.01227 24 10 6 -0.61089 -0.00134 -0.00005 24 10 7 3.62295 0.00599 0.00020 24 10 8 -2.52898 -0.00414 -0.00014 24 10 9 -1.22267 -0.00195 -0.00007 24 10 10 -1.20189 -0.00190 -0.00006 24 11 1 -127.85211 -0.32901 -0.01118 24 11 2 -26.27259 -0.06098 -0.00207 24 11 3 4.89983 0.01134 0.00039 24 11 4 -32.04616 -0.07362 -0.00250 24 11 5 16.27555 0.03710 0.00126 24 11 6 -3.86879 -0.00830 -0.00028 24 11 7 8.96507 0.01448 0.00049 24 11 8 2.00839 0.00321 0.00011 24 11 10 3.11825 0.00481 0.00016 24 12 1 49.60450 0.12548 0.00426 24 12 2 -63.80229 -0.14557 -0.00495 24 12 3 84.23546 0.19157 0.00651 24 12 4 -5.59087 -0.01263 -0.00043 24 12 5 62.90909 0.14095 0.00479 24 12 6 25.64541 0.05411 0.00184 24 12 10 -5.25743 -0.00797 -0.00027 24 12 11 4.18070 0.00618 0.00021 24 12 12 -2.53853 -0.00369 -0.00013 24 13 1 255.06651 0.61600 0.02094 24 13 2 30.77619 0.06704 0.00228 24 13 3 52.39813 0.11377 0.00387 24 13 4 -97.33620 -0.20986 -0.00713 24 13 5 -77.15584 -0.16505 -0.00561 24 13 6 -45.41541 -0.09149 -0.00311 24 13 7 -5.75497 -0.00872 -0.00030 24 13 8 9.57516 0.01436 0.00049 24 13 9 6.66366 0.00975 0.00033 24 13 10 3.43305 0.00497 0.00017 24 13 11 3.06084 0.00432 0.00015 24 13 12 -3.27318 -0.00454 -0.00015 24 13 13 1.59881 0.00212 0.00007 24 14 1 -148.85982 -0.34798 -0.01183 24 14 2 -54.74122 -0.11542 -0.00392 24 14 3 -90.68025 -0.19058 -0.00648 24 14 4 -56.99684 -0.11895 -0.00404 24 14 5 127.83785 0.26470 0.00900 24 14 6 -74.02237 -0.14433 -0.00491 24 14 7 5.42886 0.00796 0.00027 24 14 9 -7.12876 -0.01009 -0.00034 24 14 10 -8.74885 -0.01225 -0.00042 24 14 11 -2.09152 -0.00286 -0.00010 24 14 12 -8.68733 -0.01167 -0.00040 24 14 13 -7.14850 -0.00917 -0.00031 24 15 1 20.89043 0.04810 0.00164 24 15 2 -5.01172 -0.01041 -0.00035 24 15 3 -25.43526 -0.05266 -0.00179 24 15 4 -7.08388 -0.01456 -0.00049 24 15 5 8.49600 0.01733 0.00059 24 15 6 -6.49443 -0.01247 -0.00042 24 15 7 0.86547 0.00125 0.00004 24 15 8 -0.86975 -0.00124 -0.00004 24 15 9 6.44636 0.00899 0.00031 24 15 10 -17.04106 -0.02351 -0.00080 24 15 11 -4.54224 -0.00612 -0.00021 24 15 12 -2.12010 -0.00281 -0.00010 24 15 13 5.15992 0.00652 0.00022 24 15 14 -1.32111 -0.00162 -0.00005 24 15 15 -1.18950 -0.00143 -0.00005 24 16 1 223.40662 0.50420 0.01714 24 16 2 23.93612 0.04872 0.00166 24 16 3 37.39653 0.07588 0.00258 24 16 4 41.42403 0.08346 0.00284 24 16 5 -100.54222 -0.20099 -0.00683 24 16 6 24.85037 0.04678 0.00159 24 16 7 -3.33708 -0.00473 -0.00016 24 16 8 -1.38195 -0.00194 -0.00007 24 16 9 13.44484 0.01838 0.00062 24 16 10 -7.91532 -0.01070 -0.00036 24 16 11 0.85531 0.00113 0.00004 24 16 12 6.28527 0.00815 0.00028 24 16 13 -2.94607 -0.00365 -0.00012 24 16 15 -1.14855 -0.00136 -0.00005 24 16 16 -2.51166 -0.00291 -0.00010 24 17 1 77.04532 0.16179 0.00550 24 17 2 29.30524 0.05550 0.00189 24 17 3 89.88068 0.16969 0.00577 24 17 4 36.89753 0.06917 0.00235 24 17 5 -101.69482 -0.18915 -0.00643 24 17 6 -144.02143 -0.25225 -0.00857 24 17 7 1.32524 0.00175 0.00006 24 17 8 -8.94792 -0.01167 -0.00040 24 17 9 8.16093 0.01038 0.00035 24 17 10 4.50252 0.00566 0.00019 24 17 11 5.26496 0.00646 0.00022 24 17 12 6.20149 0.00748 0.00025 24 17 13 3.04646 0.00351 0.00012 24 17 14 1.39429 0.00156 0.00005 24 17 15 -2.77280 -0.00305 -0.00010 24 17 16 5.43282 0.00585 0.00020 24 17 17 3.81809 0.00383 0.00013 24 18 1 22.91240 0.04483 0.00152 24 18 2 40.49531 0.07147 0.00243 24 18 3 27.83434 0.04897 0.00166 24 18 4 -98.98992 -0.17292 -0.00588 24 18 5 -107.18159 -0.18576 -0.00631 24 18 6 35.37879 0.05774 0.00196 24 18 7 6.27045 0.00770 0.00026 24 18 8 1.64575 0.00200 0.00007 24 18 9 12.86249 0.01525 0.00052 24 18 11 -6.95637 -0.00796 -0.00027 24 18 13 -2.17641 -0.00234 -0.00008 24 18 14 1.71010 0.00178 0.00006 24 18 15 6.73201 0.00689 0.00023 24 18 16 3.33377 0.00335 0.00011 24 18 17 -2.32956 -0.00217 -0.00007 24 18 18 -22.86537 -0.01989 -0.00068 24 19 1 -37.01484 -0.07042 -0.00239 24 19 2 -39.88674 -0.06844 -0.00233 24 19 3 -2.79630 -0.00478 -0.00016 24 19 4 101.45238 0.17231 0.00586 24 19 5 57.83670 0.09746 0.00331 24 19 6 -99.31678 -0.15760 -0.00536 24 19 7 -4.32837 -0.00517 -0.00018 24 19 8 -2.61599 -0.00309 -0.00011 24 19 9 -8.39585 -0.00968 -0.00033 24 19 10 -4.45012 -0.00507 -0.00017 24 19 11 -5.35121 -0.00595 -0.00020 24 19 12 9.68543 0.01059 0.00036 24 19 13 -3.16737 -0.00331 -0.00011 24 19 14 -6.22040 -0.00629 -0.00021 24 19 15 -10.29535 -0.01025 -0.00035 24 19 17 -12.52073 -0.01137 -0.00039 24 19 18 -4.54520 -0.00384 -0.00013 24 19 19 14.79633 0.01217 0.00041 24 20 1 87.82688 0.12248 0.00416 24 20 2 13.10825 0.01649 0.00056 24 20 3 -15.82325 -0.01984 -0.00067 24 20 4 13.61261 0.01695 0.00058 24 20 5 -12.25118 -0.01513 -0.00051 24 20 6 2.68830 0.00313 0.00011 24 20 10 1.90940 0.00160 0.00005 24 20 11 -4.40962 -0.00360 -0.00012 24 20 12 4.15548 0.00333 0.00011 24 20 13 -2.84601 -0.00218 -0.00007 24 20 14 -3.88856 -0.00288 -0.00010 24 20 16 3.26018 0.00233 0.00008 24 20 17 6.39184 0.00425 0.00014 24 20 18 15.28584 0.00948 0.00032 24 20 19 -10.35171 -0.00624 -0.00021 24 21 1 363.48675 0.43829 0.01490 24 21 2 16.28108 0.01771 0.00060 24 21 3 22.15694 0.02402 0.00082 24 21 4 35.12736 0.03781 0.00129 24 21 5 -74.72754 -0.07981 -0.00271 24 21 6 -25.51709 -0.02566 -0.00087 24 21 8 7.46075 0.00559 0.00019 24 21 9 -12.54979 -0.00917 -0.00031 24 21 10 30.75312 0.02222 0.00076 24 21 11 -18.43679 -0.01300 -0.00044 24 21 12 13.26587 0.00919 0.00031 24 21 13 16.30085 0.01079 0.00037 24 21 14 -3.80024 -0.00243 -0.00008 24 21 15 13.80150 0.00871 0.00030 24 21 16 23.85201 0.01475 0.00050 24 21 17 2.26255 0.00130 0.00004 24 21 19 6.18578 0.00322 0.00011 24 22 1 70.84855 0.07769 0.00264 24 22 2 26.86361 0.02657 0.00090 24 22 3 46.46463 0.04581 0.00156 24 22 4 -18.84082 -0.01844 -0.00063 24 22 5 34.49843 0.03351 0.00114 24 22 6 68.58087 0.06273 0.00213 24 22 8 4.90595 0.00334 0.00011 24 22 9 -13.50497 -0.00897 -0.00030 24 22 10 25.50654 0.01676 0.00057 24 22 11 2.15416 0.00138 0.00005 24 22 13 3.47972 0.00209 0.00007 24 22 14 -14.65349 -0.00854 -0.00029 24 22 15 3.11679 0.00179 0.00006 24 22 16 11.79659 0.00663 0.00023 24 22 17 6.20460 0.00325 0.00011 24 22 21 -3.94733 -0.00119 -0.00004 24 23 1 -98.43204 -0.09950 -0.00338 24 23 2 17.91564 0.01633 0.00056 24 23 3 49.17934 0.04469 0.00152 24 23 4 30.88352 0.02787 0.00095 24 23 5 -43.91304 -0.03932 -0.00134 24 23 6 -121.68320 -0.10259 -0.00349 24 23 7 7.30046 0.00463 0.00016 24 23 8 -4.06058 -0.00255 -0.00009 24 23 9 10.15301 0.00622 0.00021 24 23 10 -8.56976 -0.00519 -0.00018 24 23 11 10.07429 0.00595 0.00020 24 23 12 -3.47467 -0.00202 -0.00007 24 23 13 9.57994 0.00531 0.00018 24 23 14 24.18116 0.01298 0.00044 24 23 15 6.47077 0.00342 0.00012 24 23 16 5.03603 0.00261 0.00009 24 23 17 21.64724 0.01044 0.00035 24 23 19 15.19424 0.00664 0.00023 24 23 20 8.55426 0.00274 0.00009 24 23 22 -5.39549 -0.00136 -0.00005 24 24 1 300.41252 0.24240 0.00824 24 24 2 -97.52459 -0.07098 -0.00241 24 24 3 -126.55913 -0.09181 -0.00312 24 24 4 88.85075 0.06400 0.00218 24 24 5 270.01477 0.19298 0.00656 24 24 6 90.17641 0.06069 0.00206 24 24 7 5.64177 0.00286 0.00010 24 24 8 -4.62825 -0.00232 -0.00008 24 24 9 -87.27520 -0.04266 -0.00145 24 24 10 9.30346 0.00450 0.00015 24 24 11 -13.75176 -0.00649 -0.00022 24 24 12 -11.21476 -0.00520 -0.00018 24 24 13 21.79638 0.00965 0.00033 24 24 14 -52.53686 -0.02252 -0.00077 24 24 15 -154.90520 -0.06540 -0.00222 24 24 16 -81.44370 -0.03370 -0.00115 24 24 17 -5.59029 -0.00215 -0.00007 24 24 18 25.05424 0.00899 0.00031 24 24 19 24.72643 0.00862 0.00029 24 24 20 19.47787 0.00498 0.00017 Num. of 3rd derivatives larger than 0.371D-04: 2436 over 2600 ........................................................ : : : QUARTIC FORCE CONSTANTS IN NORMAL MODES : : : : FI = Reduced values [cm-1] (default input) : : k = Quartic Force Const.[AttoJ*amu(-2)*Ang(-4)] : : K = Quartic Force Const.[Hartree*amu(-2)*Bohr(-4)] : :......................................................: I J K L FI(I,J,K,L) k(I,J,K,L) K(I,J,K,L) 1 1 1 1 1553.75526 397.26948 7.14544 2 1 1 1 -17.06551 -3.93552 -0.07079 2 2 1 1 0.29223 0.06078 0.00109 2 2 2 1 3.60936 0.67713 0.01218 2 2 2 2 378.09697 63.97728 1.15072 3 1 1 1 -22.23291 -5.11081 -0.09192 3 2 1 1 0.33616 0.06970 0.00125 3 2 2 1 4.63134 0.86609 0.01558 3 2 2 2 13.90431 2.34522 0.04218 3 3 1 1 0.50085 0.10351 0.00186 3 3 2 1 5.46750 1.01919 0.01833 3 3 2 2 416.68674 70.05750 1.26008 3 3 3 1 6.58343 1.22329 0.02200 3 3 3 2 131.31730 22.00788 0.39584 3 3 3 3 511.53449 85.45595 1.53704 4 1 1 1 6.20751 1.41694 0.02549 4 2 1 1 -0.08764 -0.01804 -0.00032 4 2 2 1 -0.99612 -0.18497 -0.00333 4 2 2 2 -74.10952 -12.41215 -0.22325 4 3 1 1 -0.17135 -0.03516 -0.00063 4 3 2 2 43.78321 7.30957 0.13147 4 3 3 1 -0.98196 -0.18118 -0.00326 4 3 3 2 -134.43618 -22.37234 -0.40240 4 3 3 3 53.79823 8.92431 0.16052 4 4 1 1 0.12473 0.02542 0.00046 4 4 2 1 -0.64206 -0.11801 -0.00212 4 4 2 2 265.78002 44.06011 0.79248 4 4 3 1 0.49717 0.09109 0.00164 4 4 3 2 -185.14789 -30.59520 -0.55030 4 4 3 3 155.43266 25.60283 0.46050 4 4 4 1 -1.39193 -0.25323 -0.00455 4 4 4 2 236.74356 38.84649 0.69871 4 4 4 3 -110.57545 -18.08604 -0.32530 4 4 4 4 660.95559 107.34856 1.93081 5 1 1 1 -0.19787 -0.04481 -0.00081 5 2 1 1 0.06415 0.01310 0.00024 5 2 2 1 -1.13353 -0.20884 -0.00376 5 2 2 2 -69.28366 -11.51301 -0.20708 5 3 1 1 0.06129 0.01248 0.00022 5 3 2 2 -34.43624 -5.70407 -0.10260 5 3 3 1 -1.75862 -0.32194 -0.00579 5 3 3 2 -96.76990 -15.97793 -0.28739 5 3 3 3 -68.67546 -11.30298 -0.20330 5 4 1 1 -0.07452 -0.01507 -0.00027 5 4 2 2 21.07401 3.46622 0.06234 5 4 3 3 27.92236 4.56334 0.08208 5 4 4 2 -21.71288 -3.53489 -0.06358 5 4 4 3 16.18156 2.62597 0.04723 5 4 4 4 -2.78175 -0.44826 -0.00806 5 5 1 1 0.62734 0.12584 0.00226 5 5 2 1 0.86676 0.15682 0.00282 5 5 2 2 62.16884 10.14533 0.18248 5 5 3 1 0.67947 0.12255 0.00220 5 5 3 2 39.73280 6.46329 0.11625 5 5 3 3 39.72096 6.44073 0.11585 5 5 4 1 -0.15121 -0.02708 -0.00049 5 5 4 2 -16.02816 -2.58897 -0.04657 5 5 4 3 -7.01669 -1.12976 -0.02032 5 5 4 4 5.75280 0.91976 0.01654 5 5 5 1 2.55155 0.45337 0.00815 5 5 5 2 202.24464 32.41199 0.58297 5 5 5 3 111.36652 17.79076 0.31999 5 5 5 4 -52.11352 -8.26665 -0.14869 5 5 5 5 1000.58168 157.47679 2.83244 6 1 1 1 -0.19368 -0.04131 -0.00074 6 2 2 2 -5.39556 -0.84430 -0.01519 6 3 2 2 5.37931 0.83907 0.01509 6 3 3 2 -4.71139 -0.73254 -0.01318 6 3 3 3 5.06672 0.78528 0.01412 6 4 2 2 2.88394 0.44668 0.00803 6 4 3 3 3.28151 0.50502 0.00908 6 4 4 2 -4.70854 -0.72185 -0.01298 6 4 4 3 3.89766 0.59563 0.01071 6 4 4 4 -1.15757 -0.17566 -0.00316 6 5 2 2 0.66398 0.10204 0.00184 6 5 3 3 0.63955 0.09765 0.00176 6 5 4 4 0.50681 0.07630 0.00137 6 5 5 2 -0.33744 -0.05093 -0.00092 6 5 5 3 0.03879 0.00584 0.00010 6 5 5 4 0.12912 0.01929 0.00035 6 5 5 5 -0.98301 -0.14569 -0.00262 6 6 1 1 -0.01766 -0.00314 -0.00006 6 6 2 2 0.22321 0.03230 0.00058 6 6 3 2 -0.21203 -0.03058 -0.00055 6 6 3 3 0.20378 0.02930 0.00053 6 6 4 3 0.03662 0.00523 0.00009 6 6 4 4 0.28949 0.04104 0.00074 6 6 5 3 0.07583 0.01074 0.00019 6 6 5 4 -0.01787 -0.00251 -0.00005 6 6 5 5 0.17805 0.02485 0.00045 6 6 6 1 0.03117 0.00462 0.00008 6 6 6 2 8.99094 1.20322 0.02164 6 6 6 3 -8.72986 -1.16455 -0.02095 6 6 6 4 -3.88879 -0.51512 -0.00927 6 6 6 5 -0.76715 -0.10082 -0.00181 6 6 6 6 825.69784 102.18806 1.83799 7 1 1 1 -1.03105 -0.16542 -0.00298 7 2 1 1 0.02783 0.00403 0.00007 7 2 2 1 0.48452 0.06324 0.00114 7 2 2 2 9.72388 1.14467 0.02059 7 3 1 1 0.01762 0.00254 0.00005 7 3 2 2 15.27296 1.79215 0.03223 7 3 3 1 0.68685 0.08907 0.00160 7 3 3 2 13.44274 1.57235 0.02828 7 3 3 3 20.05462 2.33823 0.04206 7 4 2 2 2.81066 0.32749 0.00589 7 4 3 3 -0.26943 -0.03119 -0.00056 7 4 4 1 0.02840 0.00363 0.00007 7 4 4 2 4.75363 0.54823 0.00986 7 4 4 3 -3.47251 -0.39920 -0.00718 7 4 4 4 0.71960 0.08214 0.00148 7 5 1 1 -0.13556 -0.01926 -0.00035 7 5 2 2 -3.67333 -0.42465 -0.00764 7 5 3 3 1.10088 0.12646 0.00227 7 5 4 4 -0.68729 -0.07784 -0.00140 7 5 5 1 -1.07891 -0.13581 -0.00244 7 5 5 2 -22.37423 -2.54015 -0.04569 7 5 5 3 -20.86051 -2.36073 -0.04246 7 5 5 4 4.54664 0.51092 0.00919 7 5 5 5 -38.84969 -4.33145 -0.07791 7 6 2 2 -0.01960 -0.00213 -0.00004 7 6 3 3 -0.05437 -0.00588 -0.00011 7 6 4 4 -0.05059 -0.00540 -0.00010 7 6 5 5 0.19349 0.02031 0.00037 7 6 6 5 -0.11063 -0.01094 -0.00020 7 6 6 6 0.13291 0.01237 0.00022 7 7 1 1 -2.29607 -0.23114 -0.00416 7 7 2 1 -2.82504 -0.25651 -0.00461 7 7 2 2 -106.56751 -8.72735 -0.15697 7 7 3 1 -3.07142 -0.27799 -0.00500 7 7 3 2 -102.52793 -8.36972 -0.15054 7 7 3 3 -134.41871 -10.93805 -0.19674 7 7 4 1 0.38007 0.03416 0.00061 7 7 4 2 15.40619 1.24883 0.02246 7 7 4 3 18.37435 1.48467 0.02670 7 7 4 4 -15.77273 -1.26551 -0.02276 7 7 5 1 -0.39411 -0.03514 -0.00063 7 7 5 2 -26.11351 -2.10019 -0.03777 7 7 5 3 -7.93657 -0.63626 -0.01144 7 7 5 4 7.74163 0.61628 0.01108 7 7 5 5 -191.91922 -15.15817 -0.27264 7 7 6 2 0.13046 0.00988 0.00018 7 7 6 3 -0.24523 -0.01851 -0.00033 7 7 6 4 -0.03480 -0.00261 -0.00005 7 7 6 5 0.15902 0.01183 0.00021 7 7 6 6 -0.04622 -0.00324 -0.00006 7 7 7 1 -0.16027 -0.01012 -0.00018 7 7 7 2 -7.71629 -0.43963 -0.00791 7 7 7 3 -13.20829 -0.75012 -0.01349 7 7 7 4 0.20696 0.01167 0.00021 7 7 7 5 31.43044 1.75858 0.03163 7 7 7 6 0.19859 0.01046 0.00019 7 7 7 7 18.05597 0.71567 0.01287 8 1 1 1 -1.95338 -0.31011 -0.00558 8 2 1 1 -0.15124 -0.02166 -0.00039 8 2 2 1 -0.11232 -0.01451 -0.00026 8 2 2 2 -10.79747 -1.25775 -0.02262 8 3 1 1 -0.05599 -0.00799 -0.00014 8 3 2 2 5.32227 0.61799 0.01112 8 3 3 1 -0.14507 -0.01862 -0.00033 8 3 3 2 -14.67958 -1.69906 -0.03056 8 3 3 3 5.15993 0.59532 0.01071 8 4 1 1 0.07750 0.01098 0.00020 8 4 2 2 20.68221 2.38463 0.04289 8 4 3 3 11.26890 1.29101 0.02322 8 4 4 1 0.02339 0.00296 0.00005 8 4 4 2 17.98024 2.05196 0.03691 8 4 4 3 -14.66311 -1.66806 -0.03000 8 4 4 4 5.84931 0.66074 0.01188 8 5 2 2 2.33490 0.26710 0.00480 8 5 3 3 1.17546 0.13361 0.00240 8 5 4 4 -2.01775 -0.22614 -0.00407 8 5 5 1 0.29442 0.03667 0.00066 8 5 5 2 4.71674 0.52989 0.00953 8 5 5 3 4.81905 0.53966 0.00971 8 5 5 4 -1.04603 -0.11632 -0.00209 8 5 5 5 7.00546 0.77289 0.01390 8 6 2 2 0.25994 0.02800 0.00050 8 6 3 3 0.21497 0.02301 0.00041 8 6 4 4 -0.13189 -0.01392 -0.00025 8 6 5 5 -0.10601 -0.01101 -0.00020 8 6 6 5 0.02870 0.00281 0.00005 8 6 6 6 -0.31530 -0.02905 -0.00052 8 7 1 1 0.45338 0.04516 0.00081 8 7 2 2 -7.98042 -0.64672 -0.01163 8 7 3 3 9.60508 0.77342 0.01391 8 7 4 4 -46.39584 -3.68359 -0.06625 8 7 5 5 44.96609 3.51437 0.06321 8 7 6 6 -0.27678 -0.01918 -0.00035 8 7 7 2 2.33150 0.13145 0.00236 8 7 7 3 2.99002 0.16803 0.00302 8 7 7 4 -3.10360 -0.17319 -0.00312 8 7 7 5 -7.23130 -0.40037 -0.00720 8 7 7 6 -0.07728 -0.00403 -0.00007 8 7 7 7 -3.85137 -0.15106 -0.00272 8 8 1 1 -1.20423 -0.11871 -0.00214 8 8 2 1 -0.07081 -0.00630 -0.00011 8 8 2 2 -146.90523 -11.78045 -0.21189 8 8 3 1 -0.41619 -0.03688 -0.00066 8 8 3 2 106.20600 8.48955 0.15270 8 8 3 3 -111.27952 -8.86671 -0.15948 8 8 4 1 0.55707 0.04902 0.00088 8 8 4 2 -23.51665 -1.86660 -0.03357 8 8 4 3 -4.86745 -0.38511 -0.00693 8 8 4 4 -193.21911 -15.18013 -0.27304 8 8 5 2 12.92223 1.01765 0.01830 8 8 5 3 -13.17137 -1.03396 -0.01860 8 8 5 4 -3.74724 -0.29209 -0.00525 8 8 5 5 -16.16378 -1.25008 -0.02248 8 8 6 2 2.64146 0.19589 0.00352 8 8 6 3 -2.46192 -0.18199 -0.00327 8 8 6 4 -0.47932 -0.03518 -0.00063 8 8 6 5 -0.41008 -0.02987 -0.00054 8 8 6 6 -1.30139 -0.08925 -0.00161 8 8 7 1 -0.07373 -0.00456 -0.00008 8 8 7 2 -0.52033 -0.02903 -0.00052 8 8 7 3 -2.77565 -0.15435 -0.00278 8 8 7 4 -7.56120 -0.41753 -0.00751 8 8 7 5 2.11189 0.11570 0.00208 8 8 7 6 -0.15547 -0.00802 -0.00014 8 8 7 7 2.60523 0.10111 0.00182 8 8 8 1 0.08015 0.00491 0.00009 8 8 8 2 2.92664 0.16156 0.00291 8 8 8 3 -6.26704 -0.34487 -0.00620 8 8 8 4 -35.13552 -1.91987 -0.03453 8 8 8 5 -3.27110 -0.17734 -0.00319 8 8 8 6 -0.67179 -0.03430 -0.00062 8 8 8 7 3.78939 0.14553 0.00262 8 8 8 8 22.22596 0.84467 0.01519 9 1 1 1 23.87115 3.69732 0.06650 9 2 1 1 1.07113 0.14964 0.00269 9 2 2 1 0.37304 0.04700 0.00085 9 2 2 2 6.17840 0.70215 0.01263 9 3 1 1 0.45122 0.06283 0.00113 9 3 2 2 3.12034 0.35348 0.00636 9 3 3 1 0.49147 0.06153 0.00111 9 3 3 2 7.31532 0.82606 0.01486 9 3 3 3 3.99792 0.45001 0.00809 9 4 1 1 0.37691 0.05212 0.00094 9 4 2 2 -4.33297 -0.48740 -0.00877 9 4 3 3 -3.51842 -0.39325 -0.00707 9 4 4 1 0.03665 0.00452 0.00008 9 4 4 2 -1.84409 -0.20532 -0.00369 9 4 4 3 1.78370 0.19796 0.00356 9 4 4 4 -4.69318 -0.51722 -0.00930 9 5 1 1 0.58635 0.08044 0.00145 9 5 2 2 -0.94928 -0.10595 -0.00191 9 5 3 3 -0.73491 -0.08150 -0.00147 9 5 4 4 -0.03424 -0.00374 -0.00007 9 5 5 1 -0.04855 -0.00590 -0.00011 9 5 5 2 -1.05783 -0.11594 -0.00209 9 5 5 3 0.18347 0.02005 0.00036 9 5 5 4 -0.30051 -0.03260 -0.00059 9 5 5 5 -11.55507 -1.24375 -0.02237 9 6 1 1 0.02636 0.00341 0.00006 9 6 2 2 -0.04451 -0.00468 -0.00008 9 6 3 3 -0.04668 -0.00488 -0.00009 9 6 4 4 0.04123 0.00425 0.00008 9 6 5 5 -0.42316 -0.04289 -0.00077 9 6 6 5 0.03995 0.00381 0.00007 9 6 6 6 -0.89346 -0.08031 -0.00144 9 7 1 1 0.34251 0.03329 0.00060 9 7 2 2 -7.83228 -0.61924 -0.01114 9 7 3 3 -13.86807 -1.08946 -0.01960 9 7 4 4 1.80989 0.14019 0.00252 9 7 5 5 25.81142 1.96813 0.03540 9 7 7 1 0.51355 0.03132 0.00056 9 7 7 2 -1.02892 -0.05659 -0.00102 9 7 7 3 -0.96016 -0.05264 -0.00095 9 7 7 5 -2.01180 -0.10867 -0.00195 9 7 7 7 1.25174 0.04790 0.00086 9 8 1 1 9.43134 0.90702 0.01631 9 8 2 2 1.58588 0.12407 0.00223 9 8 3 3 -2.11668 -0.16454 -0.00296 9 8 4 4 9.24875 0.70890 0.01275 9 8 5 5 -22.57667 -1.70347 -0.03064 9 8 6 6 0.13299 0.00890 0.00016 9 8 7 7 1.03538 0.03920 0.00071 9 8 8 2 0.08689 0.00468 0.00008 9 8 8 3 1.63426 0.08774 0.00158 9 8 8 4 1.69622 0.09042 0.00163 9 8 8 5 -1.54588 -0.08176 -0.00147 9 8 8 6 0.24947 0.01243 0.00022 9 8 8 7 -1.63415 -0.06123 -0.00110 9 8 8 8 -0.88780 -0.03292 -0.00059 9 9 1 1 -89.70460 -8.41665 -0.15138 9 9 2 1 -2.39002 -0.20226 -0.00364 9 9 2 2 -127.08452 -9.70012 -0.17447 9 9 3 1 -2.57474 -0.21719 -0.00391 9 9 3 2 -133.87667 -10.18592 -0.18321 9 9 3 3 -173.89194 -13.18822 -0.23721 9 9 4 1 0.06756 0.00566 0.00010 9 9 4 2 20.80612 1.57190 0.02827 9 9 4 3 21.51878 1.62055 0.02915 9 9 4 4 -13.65048 -1.02078 -0.01836 9 9 5 1 0.53317 0.04431 0.00080 9 9 5 2 12.49909 0.93691 0.01685 9 9 5 3 28.57434 2.13505 0.03840 9 9 5 4 -0.40717 -0.03021 -0.00054 9 9 5 5 -124.21660 -9.14397 -0.16447 9 9 6 2 0.06794 0.00480 0.00009 9 9 6 3 -0.22150 -0.01559 -0.00028 9 9 6 4 -0.05707 -0.00399 -0.00007 9 9 6 5 0.15527 0.01076 0.00019 9 9 6 6 -0.09898 -0.00646 -0.00012 9 9 7 1 0.57407 0.03380 0.00061 9 9 7 2 -6.75323 -0.35860 -0.00645 9 9 7 3 -9.12531 -0.48301 -0.00869 9 9 7 4 0.79680 0.04188 0.00075 9 9 7 5 8.02175 0.41832 0.00752 9 9 7 6 0.14707 0.00722 0.00013 9 9 7 7 13.75515 0.50814 0.00914 9 9 8 1 0.53042 0.03090 0.00056 9 9 8 2 2.69119 0.14141 0.00254 9 9 8 3 2.43094 0.12733 0.00229 9 9 8 4 -2.57430 -0.13389 -0.00241 9 9 8 5 -2.38400 -0.12302 -0.00221 9 9 8 7 -3.43800 -0.12568 -0.00226 9 9 8 8 1.36981 0.04955 0.00089 9 9 9 1 -3.13505 -0.17819 -0.00320 9 9 9 2 1.87103 0.09592 0.00173 9 9 9 3 2.16444 0.11060 0.00199 9 9 9 4 -0.97762 -0.04961 -0.00089 9 9 9 5 2.28882 0.11523 0.00207 9 9 9 6 0.31031 0.01471 0.00026 9 9 9 7 8.38500 0.29904 0.00538 9 9 9 8 3.39351 0.11976 0.00215 9 9 9 9 82.07001 2.82573 0.05082 10 1 1 1 -43.37012 -6.64321 -0.11949 10 2 1 1 -1.82151 -0.25165 -0.00453 10 2 2 1 -0.15480 -0.01929 -0.00035 10 2 2 2 -6.66565 -0.74915 -0.01347 10 3 1 1 -0.76955 -0.10598 -0.00191 10 3 2 2 -4.59728 -0.51504 -0.00926 10 3 3 1 -0.19945 -0.02469 -0.00044 10 3 3 2 -5.81954 -0.64989 -0.01169 10 3 3 3 -6.46101 -0.71922 -0.01294 10 4 1 1 -0.66838 -0.09140 -0.00164 10 4 2 2 -4.44647 -0.49464 -0.00890 10 4 3 3 -1.07860 -0.11922 -0.00214 10 4 4 1 0.07095 0.00866 0.00016 10 4 4 2 -8.10187 -0.89210 -0.01605 10 4 4 3 4.74859 0.52120 0.00937 10 4 4 4 -12.11000 -1.31984 -0.02374 10 5 1 1 -0.67454 -0.09152 -0.00165 10 5 2 2 -2.86166 -0.31585 -0.00568 10 5 3 3 -1.68610 -0.18491 -0.00333 10 5 4 4 0.25249 0.02730 0.00049 10 5 5 1 -0.44768 -0.05380 -0.00097 10 5 5 2 -9.32603 -1.01087 -0.01818 10 5 5 3 -6.27097 -0.67755 -0.01219 10 5 5 4 1.25486 0.13463 0.00242 10 5 5 5 -33.40750 -3.55613 -0.06396 10 6 1 1 -0.04576 -0.00585 -0.00011 10 6 2 2 0.03419 0.00355 0.00006 10 6 3 3 0.02680 0.00277 0.00005 10 6 4 4 0.11449 0.01166 0.00021 10 6 5 5 -0.52458 -0.05258 -0.00095 10 6 6 2 -0.04094 -0.00394 -0.00007 10 6 6 3 0.05154 0.00494 0.00009 10 6 6 4 -0.02425 -0.00231 -0.00004 10 6 6 5 0.07493 0.00707 0.00013 10 6 6 6 -1.91083 -0.16985 -0.00305 10 7 1 1 -1.77747 -0.17084 -0.00307 10 7 2 2 18.21031 1.42384 0.02561 10 7 3 3 27.36331 2.12586 0.03824 10 7 4 4 3.85242 0.29511 0.00531 10 7 5 5 -47.63960 -3.59239 -0.06461 10 7 6 6 0.05395 0.00361 0.00006 10 7 7 1 -0.60117 -0.03626 -0.00065 10 7 7 2 4.25877 0.23166 0.00417 10 7 7 3 4.08953 0.22174 0.00399 10 7 7 4 -0.64151 -0.03454 -0.00062 10 7 7 5 7.00893 0.37441 0.00673 10 7 7 7 1.19096 0.04507 0.00081 10 8 1 1 -16.62638 -1.58131 -0.02844 10 8 2 2 5.84611 0.45232 0.00814 10 8 3 3 1.02409 0.07873 0.00142 10 8 4 4 16.15915 1.22489 0.02203 10 8 5 5 -10.40501 -0.77641 -0.01396 10 8 6 6 0.08055 0.00533 0.00010 10 8 7 7 0.33799 0.01266 0.00023 10 8 8 1 0.28978 0.01711 0.00031 10 8 8 2 1.37787 0.07339 0.00132 10 8 8 3 -0.65471 -0.03476 -0.00063 10 8 8 4 4.57651 0.24128 0.00434 10 8 8 5 -0.94166 -0.04926 -0.00089 10 8 8 6 0.25917 0.01277 0.00023 10 8 8 7 -0.89757 -0.03326 -0.00060 10 8 8 8 -2.05140 -0.07522 -0.00135 10 9 1 1 155.10935 14.39249 0.25887 10 9 2 2 2.79582 0.21104 0.00380 10 9 3 3 17.27885 1.29597 0.02331 10 9 4 4 -11.37610 -0.84130 -0.01513 10 9 5 5 -140.28959 -10.21302 -0.18370 10 9 6 6 -0.19802 -0.01278 -0.00023 10 9 7 7 2.95969 0.10813 0.00194 10 9 8 8 1.35777 0.04857 0.00087 10 9 9 1 8.52201 0.47902 0.00862 10 9 9 3 -0.21950 -0.01109 -0.00020 10 9 9 4 0.49778 0.02498 0.00045 10 9 9 5 2.84544 0.14167 0.00255 10 9 9 6 0.17284 0.00810 0.00015 10 9 9 7 -5.11459 -0.18039 -0.00324 10 9 9 8 4.27494 0.14920 0.00268 10 9 9 9 3.71200 0.12639 0.00227 10 10 1 1 -274.32410 -25.17304 -0.45277 10 10 2 1 3.17178 0.26252 0.00472 10 10 2 2 -25.08857 -1.87287 -0.03369 10 10 3 1 4.05948 0.33491 0.00602 10 10 3 2 -5.49408 -0.40883 -0.00735 10 10 3 3 -19.50061 -1.44645 -0.02602 10 10 4 1 -1.18584 -0.09715 -0.00175 10 10 4 2 2.52340 0.18645 0.00335 10 10 4 3 1.31093 0.09655 0.00174 10 10 4 4 -14.80624 -1.08287 -0.01948 10 10 5 1 -0.34522 -0.02806 -0.00050 10 10 5 2 -42.03257 -3.08143 -0.05542 10 10 5 3 -22.73697 -1.66154 -0.02989 10 10 5 4 10.73815 0.77920 0.01401 10 10 5 5 -221.12828 -15.92013 -0.28635 10 10 6 1 0.07489 0.00573 0.00010 10 10 6 2 0.21684 0.01497 0.00027 10 10 6 3 -0.12358 -0.00850 -0.00015 10 10 6 4 -0.07780 -0.00532 -0.00010 10 10 6 5 0.29974 0.02032 0.00037 10 10 6 6 -0.15534 -0.00992 -0.00018 10 10 7 1 1.05468 0.06073 0.00109 10 10 7 2 4.94524 0.25682 0.00462 10 10 7 3 4.82282 0.24967 0.00449 10 10 7 4 -1.42006 -0.07300 -0.00131 10 10 7 5 8.18010 0.41720 0.00750 10 10 7 6 0.11831 0.00568 0.00010 10 10 7 7 4.71639 0.17040 0.00306 10 10 8 1 1.87276 0.10671 0.00192 10 10 8 2 -1.06288 -0.05462 -0.00098 10 10 8 3 -1.82648 -0.09356 -0.00168 10 10 8 4 -1.73338 -0.08817 -0.00159 10 10 8 5 -1.48104 -0.07475 -0.00134 10 10 8 7 -0.36222 -0.01295 -0.00023 10 10 8 8 0.33192 0.01174 0.00021 10 10 9 1 -17.76864 -0.98773 -0.01777 10 10 9 2 1.50227 0.07532 0.00135 10 10 9 3 1.36972 0.06846 0.00123 10 10 9 4 -0.28492 -0.01414 -0.00025 10 10 9 5 5.56767 0.27414 0.00493 10 10 9 6 0.32236 0.01495 0.00027 10 10 9 7 3.61367 0.12605 0.00227 10 10 9 8 -0.45555 -0.01572 -0.00028 10 10 9 9 34.63491 1.16629 0.02098 10 10 10 1 34.20181 1.88021 0.03382 10 10 10 2 1.48502 0.07363 0.00132 10 10 10 3 0.15507 0.00766 0.00014 10 10 10 4 0.14511 0.00712 0.00013 10 10 10 5 10.86355 0.52898 0.00951 10 10 10 6 0.33621 0.01542 0.00028 10 10 10 7 9.50806 0.32798 0.00590 10 10 10 8 3.53249 0.12058 0.00217 10 10 10 9 0.09426 0.00314 0.00006 10 10 10 10 80.70887 2.65804 0.04781 11 1 1 1 19.71596 2.94760 0.05302 11 2 1 1 0.92596 0.12486 0.00225 11 2 2 1 -0.03380 -0.00411 -0.00007 11 2 2 2 -0.65342 -0.07168 -0.00129 11 3 1 1 0.38124 0.05124 0.00092 11 3 2 2 2.85101 0.31175 0.00561 11 3 3 1 -0.07277 -0.00879 -0.00016 11 3 3 2 -1.44231 -0.15721 -0.00283 11 3 3 3 2.21945 0.24114 0.00434 11 4 1 1 0.37167 0.04961 0.00089 11 4 2 2 3.39828 0.36898 0.00664 11 4 3 3 0.04008 0.00432 0.00008 11 4 4 2 12.13637 1.30431 0.02346 11 4 4 3 -7.40252 -0.79302 -0.01426 11 4 4 4 20.07999 2.13602 0.03842 11 5 1 1 0.45618 0.06041 0.00109 11 5 2 2 2.97789 0.32080 0.00577 11 5 3 3 3.82068 0.40897 0.00736 11 5 4 4 -0.15186 -0.01603 -0.00029 11 5 5 1 0.08854 0.01038 0.00019 11 5 5 2 -0.60439 -0.06394 -0.00115 11 5 5 3 0.87037 0.09179 0.00165 11 5 5 4 -0.28012 -0.02933 -0.00053 11 5 5 5 -12.39713 -1.28801 -0.02317 11 6 1 1 0.02221 0.00277 0.00005 11 6 2 2 -0.06132 -0.00622 -0.00011 11 6 3 3 -0.02635 -0.00266 -0.00005 11 6 4 4 -0.37503 -0.03727 -0.00067 11 6 5 5 -0.41022 -0.04013 -0.00072 11 6 6 3 0.05430 0.00508 0.00009 11 6 6 4 -0.03496 -0.00325 -0.00006 11 6 6 5 0.03826 0.00353 0.00006 11 6 6 6 -2.50894 -0.21767 -0.00392 11 7 1 1 0.34225 0.03211 0.00058 11 7 2 2 -25.13448 -1.91813 -0.03450 11 7 3 3 -39.51289 -2.99619 -0.05389 11 7 4 4 10.04549 0.75107 0.01351 11 7 5 5 55.08142 4.05400 0.07292 11 7 6 6 -0.11466 -0.00748 -0.00013 11 7 7 1 0.36183 0.02130 0.00038 11 7 7 2 -1.26375 -0.06709 -0.00121 11 7 7 3 -1.95415 -0.10342 -0.00186 11 7 7 4 0.30497 0.01603 0.00029 11 7 7 5 -1.90026 -0.09908 -0.00178 11 7 7 7 0.56059 0.02071 0.00037 11 8 1 1 8.36471 0.77648 0.01397 11 8 2 2 -8.37574 -0.63251 -0.01138 11 8 3 3 -10.35301 -0.77684 -0.01397 11 8 4 4 37.17992 2.75075 0.04948 11 8 5 5 -25.35689 -1.84675 -0.03322 11 8 6 6 -0.31631 -0.02043 -0.00037 11 8 7 7 -0.61327 -0.02241 -0.00040 11 8 8 1 -0.28026 -0.01615 -0.00029 11 8 8 2 3.27121 0.17006 0.00306 11 8 8 3 -4.81778 -0.24966 -0.00449 11 8 8 4 -1.33820 -0.06886 -0.00124 11 8 8 5 -1.41070 -0.07202 -0.00130 11 8 8 6 -0.15131 -0.00727 -0.00013 11 8 8 7 0.31932 0.01155 0.00021 11 8 8 8 0.65333 0.02338 0.00042 11 9 1 1 -73.61404 -6.66688 -0.11991 11 9 2 2 51.58658 3.80066 0.06836 11 9 3 3 74.57912 5.45961 0.09820 11 9 4 4 21.83169 1.57583 0.02834 11 9 5 5 -86.58202 -6.15205 -0.11065 11 9 6 6 -0.21215 -0.01337 -0.00024 11 9 7 7 0.20934 0.00746 0.00013 11 9 8 8 -0.62118 -0.02169 -0.00039 11 9 9 1 -4.06788 -0.22317 -0.00401 11 9 9 2 1.01395 0.05017 0.00090 11 9 9 3 1.72336 0.08500 0.00153 11 9 9 4 -0.77081 -0.03775 -0.00068 11 9 9 5 1.43709 0.06983 0.00126 11 9 9 6 0.07224 0.00331 0.00006 11 9 9 7 -1.36804 -0.04709 -0.00085 11 9 9 8 -0.96250 -0.03279 -0.00059 11 9 9 9 -17.14840 -0.56991 -0.01025 11 10 1 1 132.10371 11.83179 0.21281 11 10 2 2 -3.53069 -0.25725 -0.00463 11 10 3 3 -5.91558 -0.42827 -0.00770 11 10 4 4 23.18820 1.65525 0.02977 11 10 5 5 -99.93091 -7.02208 -0.12630 11 10 6 6 -0.12112 -0.00755 -0.00014 11 10 7 7 -3.02688 -0.10674 -0.00192 11 10 8 8 -1.16701 -0.04030 -0.00072 11 10 9 9 5.51009 0.18110 0.00326 11 10 10 1 -15.92152 -0.85429 -0.01537 11 10 10 2 -0.10842 -0.00525 -0.00009 11 10 10 3 1.44926 0.06991 0.00126 11 10 10 4 -2.38084 -0.11405 -0.00205 11 10 10 5 6.70810 0.31881 0.00573 11 10 10 6 0.23911 0.01070 0.00019 11 10 10 7 -2.33983 -0.07878 -0.00142 11 10 10 8 0.50552 0.01684 0.00030 11 10 10 9 25.19801 0.81902 0.01473 11 10 10 10 -5.86401 -0.18849 -0.00339 11 11 1 1 -64.77976 -5.66289 -0.10185 11 11 2 1 0.07228 0.00570 0.00010 11 11 2 2 -93.35449 -6.63887 -0.11941 11 11 3 1 -0.11252 -0.00884 -0.00016 11 11 3 2 -5.09076 -0.36087 -0.00649 11 11 3 3 -82.95347 -5.86160 -0.10543 11 11 4 1 0.23925 0.01867 0.00034 11 11 4 2 -44.84700 -3.15677 -0.05678 11 11 4 3 31.26759 2.19389 0.03946 11 11 4 4 -144.37217 -10.05873 -0.18092 11 11 5 1 -0.17054 -0.01320 -0.00024 11 11 5 2 -1.02292 -0.07144 -0.00128 11 11 5 3 1.52475 0.10615 0.00191 11 11 5 4 2.65965 0.18385 0.00331 11 11 5 5 -86.86709 -5.95779 -0.10716 11 11 6 2 0.82648 0.05435 0.00098 11 11 6 3 -0.73776 -0.04836 -0.00087 11 11 6 4 0.32227 0.02098 0.00038 11 11 6 5 0.03463 0.00224 0.00004 11 11 6 6 -0.33182 -0.02018 -0.00036 11 11 7 1 0.17118 0.00939 0.00017 11 11 7 2 0.74233 0.03673 0.00066 11 11 7 3 2.65322 0.13085 0.00235 11 11 7 4 1.64789 0.08070 0.00145 11 11 7 5 -4.40591 -0.21407 -0.00385 11 11 7 6 0.11056 0.00506 0.00009 11 11 7 7 6.45031 0.22201 0.00399 11 11 8 1 0.66146 0.03590 0.00065 11 11 8 2 -3.06635 -0.15012 -0.00270 11 11 8 3 3.03209 0.14797 0.00266 11 11 8 4 3.13092 0.15172 0.00273 11 11 8 5 1.37600 0.06616 0.00119 11 11 8 6 0.11892 0.00538 0.00010 11 11 8 7 0.81273 0.02768 0.00050 11 11 8 8 11.46579 0.38642 0.00695 11 11 9 1 -3.93266 -0.20826 -0.00375 11 11 9 2 -0.28834 -0.01377 -0.00025 11 11 9 3 -2.56807 -0.12227 -0.00220 11 11 9 4 0.76767 0.03629 0.00065 11 11 9 5 4.06070 0.19047 0.00343 11 11 9 6 0.15517 0.00685 0.00012 11 11 9 7 -9.22907 -0.30667 -0.00552 11 11 9 8 4.89787 0.16105 0.00290 11 11 9 9 25.58088 0.82061 0.01476 11 11 10 1 7.85968 0.41161 0.00740 11 11 10 2 3.35349 0.15840 0.00285 11 11 10 3 -0.89671 -0.04222 -0.00076 11 11 10 4 4.15673 0.19434 0.00350 11 11 10 5 4.14341 0.19220 0.00346 11 11 10 6 0.16420 0.00717 0.00013 11 11 10 7 -3.10931 -0.10217 -0.00184 11 11 10 8 4.39523 0.14292 0.00257 11 11 10 9 0.98943 0.03139 0.00056 11 11 10 10 22.08604 0.69292 0.01246 11 11 11 1 -4.48761 -0.22938 -0.00413 11 11 11 2 -5.52436 -0.25469 -0.00458 11 11 11 3 9.82552 0.45154 0.00812 11 11 11 4 -13.44436 -0.61350 -0.01103 11 11 11 5 4.88305 0.22108 0.00398 11 11 11 6 0.08462 0.00361 0.00006 11 11 11 7 -3.75242 -0.12035 -0.00216 11 11 11 8 -10.06794 -0.31954 -0.00575 11 11 11 9 -2.90774 -0.09004 -0.00162 11 11 11 10 -1.57377 -0.04819 -0.00087 11 11 11 11 41.29440 1.23420 0.02220 12 1 1 1 -7.57029 -1.11250 -0.02001 12 2 1 1 -0.18404 -0.02439 -0.00044 12 2 2 1 0.05950 0.00711 0.00013 12 2 2 2 -2.02480 -0.21833 -0.00393 12 3 1 1 -0.05999 -0.00793 -0.00014 12 3 2 2 1.07692 0.11575 0.00208 12 3 3 1 0.07945 0.00944 0.00017 12 3 3 2 -2.89733 -0.31042 -0.00558 12 3 3 3 0.71922 0.07681 0.00138 12 4 1 1 -0.11697 -0.01535 -0.00028 12 4 2 2 7.52886 0.80354 0.01445 12 4 3 3 3.68923 0.39123 0.00704 12 4 4 1 0.02134 0.00250 0.00004 12 4 4 2 6.26445 0.66178 0.01190 12 4 4 3 -2.95977 -0.31167 -0.00561 12 4 4 4 16.24738 1.69888 0.03056 12 5 1 1 -0.04179 -0.00544 -0.00010 12 5 2 2 -1.28835 -0.13643 -0.00245 12 5 3 3 -1.00365 -0.10560 -0.00190 12 5 4 4 0.08257 0.00857 0.00015 12 5 5 1 -0.23684 -0.02731 -0.00049 12 5 5 2 -3.00844 -0.31285 -0.00563 12 5 5 3 -1.71055 -0.17731 -0.00319 12 5 5 4 0.51441 0.05295 0.00095 12 5 5 5 -7.05162 -0.72015 -0.01295 12 6 2 2 -0.27540 -0.02746 -0.00049 12 6 3 3 -0.24757 -0.02453 -0.00044 12 6 4 4 -0.33286 -0.03252 -0.00058 12 6 5 5 -0.13470 -0.01295 -0.00023 12 6 6 2 -0.35119 -0.03239 -0.00058 12 6 6 3 0.27153 0.02496 0.00045 12 6 6 4 0.12889 0.01176 0.00021 12 6 6 6 -5.10213 -0.43511 -0.00783 12 7 1 1 -0.26445 -0.02439 -0.00044 12 7 2 2 10.68541 0.80156 0.01442 12 7 3 3 15.22848 1.13508 0.02042 12 7 4 4 5.17632 0.38042 0.00684 12 7 5 5 -26.40355 -1.91020 -0.03436 12 7 6 6 0.13724 0.00880 0.00016 12 7 7 1 -0.38873 -0.02249 -0.00040 12 7 7 2 1.59949 0.08347 0.00150 12 7 7 3 2.06811 0.10758 0.00194 12 7 7 4 -0.12278 -0.00634 -0.00011 12 7 7 5 1.52628 0.07822 0.00141 12 7 7 7 -1.12559 -0.04087 -0.00074 12 8 1 1 -2.91154 -0.26567 -0.00478 12 8 2 2 -0.94658 -0.07026 -0.00126 12 8 3 3 -4.16186 -0.30696 -0.00552 12 8 4 4 9.13169 0.66410 0.01194 12 8 5 5 -0.44341 -0.03174 -0.00057 12 8 6 6 -0.51116 -0.03245 -0.00058 12 8 7 7 0.26486 0.00952 0.00017 12 8 8 1 -0.05204 -0.00295 -0.00005 12 8 8 2 -0.83649 -0.04275 -0.00077 12 8 8 3 1.24606 0.06347 0.00114 12 8 8 4 0.86911 0.04396 0.00079 12 8 8 5 0.34440 0.01728 0.00031 12 8 8 6 -0.04440 -0.00210 -0.00004 12 8 8 7 -1.46508 -0.05208 -0.00094 12 8 8 8 -4.48785 -0.15788 -0.00284 12 9 1 1 25.35181 2.25688 0.04059 12 9 2 2 5.70976 0.41350 0.00744 12 9 3 3 -12.06881 -0.86845 -0.01562 12 9 4 4 37.25638 2.64338 0.04754 12 9 5 5 -43.93265 -3.06844 -0.05519 12 9 6 6 0.73064 0.04525 0.00081 12 9 7 7 3.89268 0.13644 0.00245 12 9 8 8 -2.86861 -0.09845 -0.00177 12 9 9 1 1.27916 0.06898 0.00124 12 9 9 2 0.99446 0.04837 0.00087 12 9 9 3 0.21162 0.01026 0.00018 12 9 9 4 -0.86604 -0.04169 -0.00075 12 9 9 5 1.04950 0.05013 0.00090 12 9 9 7 -0.26951 -0.00912 -0.00016 12 9 9 8 3.14305 0.10524 0.00189 12 9 9 9 22.00060 0.71871 0.01293 12 10 1 1 -46.25178 -4.07194 -0.07324 12 10 2 2 34.87907 2.49803 0.04493 12 10 3 3 30.92575 2.20077 0.03958 12 10 4 4 43.81535 3.07440 0.05530 12 10 5 5 -69.92402 -4.82981 -0.08687 12 10 7 7 3.31615 0.11495 0.00207 12 10 8 8 -3.62166 -0.12293 -0.00221 12 10 9 9 7.68150 0.24817 0.00446 12 10 10 1 5.05223 0.26646 0.00479 12 10 10 3 0.32380 0.01535 0.00028 12 10 10 4 -1.98992 -0.09370 -0.00169 12 10 10 5 0.75029 0.03505 0.00063 12 10 10 6 0.04830 0.00212 0.00004 12 10 10 7 4.42359 0.14640 0.00263 12 10 10 8 1.24505 0.04077 0.00073 12 10 10 9 4.16286 0.13300 0.00239 12 10 10 10 20.97327 0.66269 0.01192 12 11 1 1 22.05245 1.89493 0.03408 12 11 2 2 21.87947 1.52944 0.02751 12 11 3 3 46.44835 3.22618 0.05803 12 11 4 4 -79.49571 -5.44429 -0.09792 12 11 5 5 -24.16042 -1.62881 -0.02930 12 11 6 6 1.20371 0.07196 0.00129 12 11 7 7 -2.11677 -0.07162 -0.00129 12 11 8 8 2.78038 0.09211 0.00166 12 11 9 9 -5.99564 -0.18906 -0.00340 12 11 10 10 2.03772 0.06284 0.00113 12 11 11 1 0.43214 0.02171 0.00039 12 11 11 2 -4.63280 -0.20995 -0.00378 12 11 11 3 -0.10714 -0.00484 -0.00009 12 11 11 4 -10.45654 -0.46903 -0.00844 12 11 11 5 1.74474 0.07765 0.00140 12 11 11 7 -7.47635 -0.23571 -0.00424 12 11 11 8 -10.23391 -0.31927 -0.00574 12 11 11 9 2.19584 0.06683 0.00120 12 11 11 10 -0.28123 -0.00847 -0.00015 12 11 11 11 11.29617 0.33187 0.00597 12 12 1 1 -8.13606 -0.68721 -0.01236 12 12 2 1 -0.03933 -0.00300 -0.00005 12 12 2 2 -181.48891 -12.47050 -0.22430 12 12 3 1 -0.14284 -0.01085 -0.00020 12 12 3 2 147.78091 10.12193 0.18206 12 12 3 3 -160.18150 -10.93625 -0.19670 12 12 4 1 0.25459 0.01920 0.00035 12 12 4 2 67.93891 4.62065 0.08311 12 12 4 3 -80.02641 -5.42536 -0.09758 12 12 4 4 -173.96287 -11.71092 -0.21064 12 12 5 1 0.04528 0.00339 0.00006 12 12 5 2 19.53784 1.31840 0.02371 12 12 5 3 -21.05569 -1.41628 -0.02547 12 12 5 4 -13.08864 -0.87421 -0.01572 12 12 5 5 -28.33764 -1.87788 -0.03378 12 12 6 2 3.84080 0.24406 0.00439 12 12 6 3 -3.77446 -0.23908 -0.00430 12 12 6 4 -2.50919 -0.15782 -0.00284 12 12 6 5 -0.71410 -0.04456 -0.00080 12 12 6 6 -10.67995 -0.62760 -0.01129 12 12 7 1 -0.08311 -0.00440 -0.00008 12 12 7 2 1.15776 0.05534 0.00100 12 12 7 3 -1.36571 -0.06508 -0.00117 12 12 7 4 -2.13530 -0.10103 -0.00182 12 12 7 5 0.49568 0.02327 0.00042 12 12 7 6 -0.08622 -0.00381 -0.00007 12 12 7 7 2.93496 0.09760 0.00176 12 12 8 2 8.73357 0.41312 0.00743 12 12 8 3 -9.34591 -0.44067 -0.00793 12 12 8 4 -13.14418 -0.61542 -0.01107 12 12 8 5 -1.86156 -0.08648 -0.00156 12 12 8 6 -0.54203 -0.02371 -0.00043 12 12 8 7 4.55482 0.14989 0.00270 12 12 8 8 19.36957 0.63075 0.01134 12 12 9 1 -0.46978 -0.02404 -0.00043 12 12 9 2 -1.42615 -0.06582 -0.00118 12 12 9 3 2.06558 0.09502 0.00171 12 12 9 4 3.71861 0.16986 0.00306 12 12 9 5 -0.54392 -0.02465 -0.00044 12 12 9 6 0.30677 0.01309 0.00024 12 12 9 7 0.48734 0.01565 0.00028 12 12 9 8 0.51746 0.01644 0.00030 12 12 9 9 11.17030 0.34623 0.00623 12 12 10 1 0.73126 0.03700 0.00067 12 12 10 2 -1.08617 -0.04957 -0.00089 12 12 10 3 1.05824 0.04814 0.00087 12 12 10 4 4.95231 0.22372 0.00402 12 12 10 5 -1.31664 -0.05901 -0.00106 12 12 10 6 0.38949 0.01644 0.00030 12 12 10 7 2.29011 0.07271 0.00131 12 12 10 8 0.19938 0.00626 0.00011 12 12 10 9 7.28216 0.22322 0.00401 12 12 10 10 11.59883 0.35161 0.00632 12 12 11 1 -0.39177 -0.01935 -0.00035 12 12 11 2 -5.39286 -0.24023 -0.00432 12 12 11 3 4.79556 0.21294 0.00383 12 12 11 4 -4.81469 -0.21229 -0.00382 12 12 11 5 -0.17967 -0.00786 -0.00014 12 12 11 6 0.12069 0.00497 0.00009 12 12 11 7 2.89745 0.08979 0.00162 12 12 11 8 3.64790 0.11187 0.00201 12 12 11 9 -0.88576 -0.02650 -0.00048 12 12 11 10 0.77276 0.02286 0.00041 12 12 11 11 28.68035 0.82824 0.01490 12 12 12 1 -0.06837 -0.00332 -0.00006 12 12 12 2 2.99419 0.13110 0.00236 12 12 12 3 -4.73634 -0.20673 -0.00372 12 12 12 4 -10.38903 -0.45026 -0.00810 12 12 12 5 -0.91834 -0.03949 -0.00071 12 12 12 6 0.14731 0.00596 0.00011 12 12 12 7 -3.93924 -0.12000 -0.00216 12 12 12 8 -7.29160 -0.21979 -0.00395 12 12 12 9 -27.10247 -0.79704 -0.01434 12 12 12 10 -29.02873 -0.84425 -0.01519 12 12 12 11 -10.29924 -0.29236 -0.00526 12 12 12 12 154.72660 4.31728 0.07765 13 1 1 1 -23.83142 -3.34369 -0.06014 13 2 1 1 -1.65120 -0.20896 -0.00376 13 2 2 1 0.38912 0.04441 0.00080 13 2 2 2 8.67566 0.89314 0.01606 13 3 1 1 -0.72835 -0.09188 -0.00165 13 3 2 2 -1.31681 -0.13513 -0.00243 13 3 3 1 0.48051 0.05450 0.00098 13 3 3 2 5.85647 0.59907 0.01078 13 3 3 3 0.92496 0.09431 0.00170 13 4 1 1 -0.55601 -0.06965 -0.00125 13 4 2 2 4.78632 0.48772 0.00877 13 4 3 3 1.16825 0.11828 0.00213 13 4 4 1 0.11528 0.01289 0.00023 13 4 4 2 10.18314 1.02707 0.01847 13 4 4 3 -5.57615 -0.56061 -0.01008 13 4 4 4 16.41047 1.63828 0.02947 13 5 1 1 -0.83879 -0.10424 -0.00187 13 5 2 2 0.21786 0.02203 0.00040 13 5 4 4 -0.12439 -0.01232 -0.00022 13 5 5 1 0.43873 0.04829 0.00087 13 5 5 2 3.24366 0.32205 0.00579 13 5 5 3 1.90000 0.18804 0.00338 13 5 5 4 -0.53003 -0.05209 -0.00094 13 5 5 5 11.38244 1.10983 0.01996 13 6 1 1 -0.04052 -0.00474 -0.00009 13 6 2 2 0.11064 0.01053 0.00019 13 6 3 3 0.13686 0.01295 0.00023 13 6 4 4 -0.04646 -0.00433 -0.00008 13 6 5 5 0.18354 0.01685 0.00030 13 6 6 2 0.43992 0.03873 0.00070 13 6 6 3 -0.34744 -0.03049 -0.00055 13 6 6 4 -0.15920 -0.01387 -0.00025 13 6 6 5 0.02396 0.00207 0.00004 13 6 6 6 5.82819 0.47453 0.00854 13 7 1 1 -1.59272 -0.14022 -0.00252 13 7 2 2 -5.90701 -0.42306 -0.00761 13 7 3 3 -9.85117 -0.70104 -0.01261 13 7 4 4 1.40881 0.09885 0.00178 13 7 5 5 14.08767 0.97307 0.01750 13 7 6 6 -0.29260 -0.01792 -0.00032 13 7 7 1 -1.26114 -0.06967 -0.00125 13 7 7 2 -1.52670 -0.07607 -0.00137 13 7 7 3 -2.05454 -0.10204 -0.00184 13 7 7 4 0.49809 0.02456 0.00044 13 7 7 5 -2.07703 -0.10163 -0.00183 13 7 7 7 0.84585 0.02932 0.00053 13 8 1 1 -15.23017 -1.32682 -0.02386 13 8 2 2 3.10646 0.22016 0.00396 13 8 3 3 2.69535 0.18980 0.00341 13 8 4 4 -0.13940 -0.00968 -0.00017 13 8 5 5 4.89596 0.33464 0.00602 13 8 6 6 0.67728 0.04105 0.00074 13 8 8 2 -0.31765 -0.01550 -0.00028 13 8 8 3 0.62715 0.03050 0.00055 13 8 8 4 -1.73605 -0.08384 -0.00151 13 8 8 5 0.23747 0.01138 0.00020 13 8 8 6 -0.20321 -0.00917 -0.00016 13 8 8 7 -0.31795 -0.01079 -0.00019 13 9 1 1 140.87540 11.97354 0.21536 13 9 2 2 -60.38413 -4.17513 -0.07510 13 9 3 3 -94.68481 -6.50504 -0.11700 13 9 4 4 22.23118 1.50595 0.02709 13 9 5 5 49.37880 3.29275 0.05922 13 9 6 6 -0.80718 -0.04773 -0.00086 13 9 7 7 4.10412 0.13734 0.00247 13 9 8 8 -0.61149 -0.02004 -0.00036 13 9 9 1 6.02832 0.31038 0.00558 13 9 9 2 0.27670 0.01285 0.00023 13 9 9 3 0.71382 0.03304 0.00059 13 9 9 4 -0.43697 -0.02009 -0.00036 13 9 9 5 -0.78397 -0.03575 -0.00064 13 9 9 6 0.05702 0.00245 0.00004 13 9 9 7 6.36694 0.20570 0.00370 13 9 9 8 1.30404 0.04169 0.00075 13 9 9 9 26.37676 0.82268 0.01480 13 10 1 1 -251.15081 -21.11035 -0.37970 13 10 2 2 11.45433 0.78323 0.01409 13 10 3 3 7.38050 0.50145 0.00902 13 10 4 4 31.89287 2.13656 0.03843 13 10 5 5 83.38614 5.49902 0.09891 13 10 6 6 0.32909 0.01925 0.00035 13 10 7 7 -1.40010 -0.04634 -0.00083 13 10 8 8 0.27690 0.00897 0.00016 13 10 9 9 2.20577 0.06804 0.00122 13 10 10 1 25.66126 1.29218 0.02324 13 10 10 2 -1.04404 -0.04742 -0.00085 13 10 10 3 0.79797 0.03613 0.00065 13 10 10 4 -1.38001 -0.06204 -0.00112 13 10 10 5 -1.83469 -0.08183 -0.00147 13 10 10 6 -0.13802 -0.00580 -0.00010 13 10 10 7 -2.75972 -0.08720 -0.00157 13 10 10 8 2.40489 0.07519 0.00135 13 10 10 9 -35.39119 -1.07957 -0.01942 13 10 10 10 28.17989 0.85010 0.01529 13 11 1 1 121.90062 10.00070 0.17988 13 11 2 2 -13.90175 -0.92780 -0.01669 13 11 3 3 20.55018 1.36277 0.02451 13 11 4 4 -134.26429 -8.77902 -0.15790 13 11 5 5 42.42443 2.73068 0.04912 13 11 6 6 -1.73168 -0.09884 -0.00178 13 11 7 7 -0.75930 -0.02453 -0.00044 13 11 8 8 3.33927 0.10562 0.00190 13 11 9 9 -29.90530 -0.90032 -0.01619 13 11 10 10 -30.14896 -0.88770 -0.01597 13 11 11 1 4.71503 0.22618 0.00407 13 11 11 2 -8.04638 -0.34814 -0.00626 13 11 11 3 0.88493 0.03817 0.00069 13 11 11 4 -8.82744 -0.37804 -0.00680 13 11 11 5 -0.50390 -0.02141 -0.00039 13 11 11 6 -0.20369 -0.00815 -0.00015 13 11 11 7 -4.05593 -0.12208 -0.00220 13 11 11 8 -6.97925 -0.20788 -0.00374 13 11 11 9 -3.96308 -0.11516 -0.00207 13 11 11 10 1.92291 0.05526 0.00099 13 11 11 11 11.67480 0.32747 0.00589 13 12 1 1 -42.64379 -3.43889 -0.06185 13 12 2 2 10.06975 0.66060 0.01188 13 12 3 3 19.95442 1.30072 0.02340 13 12 4 4 -83.71941 -5.38082 -0.09678 13 12 5 5 26.49472 1.67630 0.03015 13 12 6 6 15.55306 0.87260 0.01569 13 12 7 7 0.60641 0.01925 0.00035 13 12 8 8 2.55093 0.07931 0.00143 13 12 9 9 9.29977 0.27520 0.00495 13 12 10 10 2.68214 0.07763 0.00140 13 12 11 11 21.38896 0.58972 0.01061 13 12 12 1 0.41430 0.01920 0.00035 13 12 12 2 -3.16307 -0.13223 -0.00238 13 12 12 3 2.47484 0.10313 0.00185 13 12 12 4 -5.21660 -0.21586 -0.00388 13 12 12 5 0.58442 0.02399 0.00043 13 12 12 6 -0.21018 -0.00813 -0.00015 13 12 12 7 -1.79230 -0.05213 -0.00094 13 12 12 8 -4.81693 -0.13863 -0.00249 13 12 12 9 4.29425 0.12057 0.00217 13 12 12 10 3.64550 0.10123 0.00182 13 12 12 11 27.79313 0.75324 0.01355 13 12 12 12 -28.12655 -0.74929 -0.01348 13 13 1 1 -232.52756 -17.90295 -0.32201 13 13 2 1 2.76152 0.19177 0.00345 13 13 2 2 -94.91297 -5.94478 -0.10692 13 13 3 1 3.24764 0.22481 0.00404 13 13 3 2 3.46986 0.21664 0.00390 13 13 3 3 -81.72021 -5.08583 -0.09148 13 13 4 1 -0.67825 -0.04662 -0.00084 13 13 4 2 -56.79394 -3.52097 -0.06333 13 13 4 3 37.04118 2.28906 0.04117 13 13 4 4 -169.61009 -10.40789 -0.18720 13 13 5 1 0.07312 0.00499 0.00009 13 13 5 2 8.79808 0.54117 0.00973 13 13 5 3 5.71133 0.35018 0.00630 13 13 5 4 0.42235 0.02571 0.00046 13 13 5 5 -36.02843 -2.17634 -0.03914 13 13 6 2 0.57654 0.03339 0.00060 13 13 6 3 -0.43864 -0.02533 -0.00046 13 13 6 4 0.81744 0.04687 0.00084 13 13 6 6 -25.38191 -1.35960 -0.02445 13 13 7 1 0.73095 0.03531 0.00064 13 13 7 2 -1.04782 -0.04566 -0.00082 13 13 7 3 1.57552 0.06843 0.00123 13 13 7 4 1.08816 0.04693 0.00084 13 13 7 5 -3.11101 -0.13313 -0.00239 13 13 7 6 0.06900 0.00278 0.00005 13 13 7 7 3.26783 0.09906 0.00178 13 13 8 1 0.88365 0.04224 0.00076 13 13 8 2 -5.47399 -0.23603 -0.00425 13 13 8 3 4.73663 0.20358 0.00366 13 13 8 4 1.52649 0.06515 0.00117 13 13 8 5 1.59498 0.06754 0.00121 13 13 8 6 0.09855 0.00393 0.00007 13 13 8 7 1.22075 0.03662 0.00066 13 13 8 8 6.74652 0.20026 0.00360 13 13 9 1 -10.58305 -0.49360 -0.00888 13 13 9 2 1.09730 0.04616 0.00083 13 13 9 3 -0.75230 -0.03155 -0.00057 13 13 9 4 1.27477 0.05308 0.00095 13 13 9 5 0.49507 0.02045 0.00037 13 13 9 6 0.18817 0.00732 0.00013 13 13 9 7 4.40467 0.12891 0.00232 13 13 9 8 -1.86088 -0.05389 -0.00097 13 13 9 9 43.47508 1.22832 0.02209 13 13 10 1 18.38649 0.84807 0.01525 13 13 10 2 1.78509 0.07426 0.00134 13 13 10 3 -2.15949 -0.08955 -0.00161 13 13 10 4 3.25998 0.13424 0.00241 13 13 10 5 0.48644 0.01987 0.00036 13 13 10 6 0.15912 0.00612 0.00011 13 13 10 7 -0.33756 -0.00977 -0.00018 13 13 10 8 1.81550 0.05200 0.00094 13 13 10 9 -24.02873 -0.67139 -0.01208 13 13 10 10 58.59861 1.61922 0.02912 13 13 11 1 -7.89716 -0.35552 -0.00639 13 13 11 2 -2.82037 -0.11452 -0.00206 13 13 11 3 5.02210 0.20327 0.00366 13 13 11 4 -7.05060 -0.28337 -0.00510 13 13 11 5 0.59364 0.02367 0.00043 13 13 11 6 -0.14087 -0.00529 -0.00010 13 13 11 7 -0.91564 -0.02587 -0.00047 13 13 11 8 -6.37549 -0.17821 -0.00321 13 13 11 9 -0.67071 -0.01829 -0.00033 13 13 11 10 -26.00389 -0.70133 -0.01261 13 13 11 11 50.31013 1.32435 0.02382 13 13 12 1 2.27918 0.10086 0.00181 13 13 12 2 -3.17361 -0.12667 -0.00228 13 13 12 3 1.65165 0.06571 0.00118 13 13 12 4 -4.01900 -0.15878 -0.00286 13 13 12 5 0.26627 0.01044 0.00019 13 13 12 7 0.34876 0.00968 0.00017 13 13 12 8 3.83374 0.10534 0.00189 13 13 12 9 -8.34664 -0.22375 -0.00402 13 13 12 10 -1.15839 -0.03071 -0.00055 13 13 12 11 15.42976 0.39925 0.00718 13 13 12 12 47.56278 1.20973 0.02176 13 13 13 1 10.98673 0.46419 0.00835 13 13 13 2 -1.90606 -0.07263 -0.00131 13 13 13 3 -0.38515 -0.01463 -0.00026 13 13 13 4 -2.44610 -0.09226 -0.00166 13 13 13 5 0.62654 0.02345 0.00042 13 13 13 6 -0.32225 -0.01136 -0.00020 13 13 13 7 0.30390 0.00806 0.00014 13 13 13 8 3.89269 0.10212 0.00184 13 13 13 9 -23.55758 -0.60293 -0.01084 13 13 13 10 34.49978 0.87322 0.01571 13 13 13 11 6.67724 0.16496 0.00297 13 13 13 12 33.59218 0.81573 0.01467 13 13 13 13 105.65184 2.44948 0.04406 14 1 1 1 7.74596 1.05197 0.01892 14 2 1 1 1.07786 0.13203 0.00237 14 2 2 1 -0.40464 -0.04471 -0.00080 14 2 2 2 2.75430 0.27446 0.00494 14 3 1 1 0.57301 0.06996 0.00126 14 3 2 2 -7.67130 -0.76199 -0.01371 14 3 3 1 -0.42253 -0.04638 -0.00083 14 3 3 2 0.13397 0.01326 0.00024 14 3 3 3 -4.54863 -0.44893 -0.00807 14 4 1 1 0.32257 0.03911 0.00070 14 4 2 2 6.87206 0.67780 0.01219 14 4 3 3 5.01114 0.49111 0.00883 14 4 4 1 -0.07067 -0.00765 -0.00014 14 4 4 2 0.75683 0.07389 0.00133 14 4 4 3 -0.28598 -0.02783 -0.00050 14 4 4 4 3.10851 0.30038 0.00540 14 5 1 1 0.59180 0.07119 0.00128 14 5 2 2 -4.94352 -0.48377 -0.00870 14 5 3 3 -5.83921 -0.56778 -0.01021 14 5 5 1 -0.80097 -0.08534 -0.00154 14 5 5 2 -1.74019 -0.16724 -0.00301 14 5 5 3 -2.93640 -0.28130 -0.00506 14 5 5 4 0.09167 0.00872 0.00016 14 5 5 5 7.97147 0.75234 0.01353 14 6 1 1 0.03274 0.00371 0.00007 14 6 2 2 0.23302 0.02147 0.00039 14 6 3 3 0.25436 0.02329 0.00042 14 6 4 4 0.31294 0.02825 0.00051 14 6 5 5 -0.08990 -0.00799 -0.00014 14 6 6 2 0.66322 0.05652 0.00102 14 6 6 3 -0.49404 -0.04197 -0.00075 14 6 6 4 -0.14414 -0.01216 -0.00022 14 6 6 5 0.14518 0.01215 0.00022 14 6 6 6 9.83164 0.77484 0.01394 14 7 1 1 1.48476 0.12653 0.00228 14 7 2 2 42.59435 2.95282 0.05311 14 7 3 3 67.68534 4.66231 0.08386 14 7 4 4 -10.86753 -0.73810 -0.01328 14 7 5 5 -88.62677 -5.92544 -0.10658 14 7 6 6 -0.32354 -0.01918 -0.00035 14 7 7 1 0.35905 0.01920 0.00035 14 7 7 2 5.70328 0.27506 0.00495 14 7 7 3 6.68384 0.32132 0.00578 14 7 7 4 -2.13183 -0.10177 -0.00183 14 7 7 5 2.86862 0.13587 0.00244 14 7 7 6 -0.17420 -0.00777 -0.00014 14 7 7 7 -5.36759 -0.18009 -0.00324 14 8 1 1 8.79140 0.74134 0.01333 14 8 2 2 5.32218 0.36510 0.00657 14 8 3 3 10.73185 0.73150 0.01316 14 8 4 4 -50.29090 -3.37993 -0.06079 14 8 5 5 17.72454 1.17264 0.02109 14 8 6 6 1.28111 0.07516 0.00135 14 8 7 7 1.90447 0.06323 0.00114 14 8 8 1 -0.08583 -0.00449 -0.00008 14 8 8 2 -5.37417 -0.25379 -0.00456 14 8 8 3 4.53534 0.21350 0.00384 14 8 8 4 -6.35784 -0.29719 -0.00535 14 8 8 5 0.10571 0.00490 0.00009 14 8 8 6 0.13853 0.00605 0.00011 14 8 8 7 0.78980 0.02595 0.00047 14 8 8 8 2.85682 0.09288 0.00167 14 9 1 1 -82.38828 -6.77803 -0.12191 14 9 2 2 27.56857 1.84507 0.03319 14 9 3 3 39.60734 2.63388 0.04737 14 9 4 4 10.22819 0.67065 0.01206 14 9 5 5 -11.76698 -0.75951 -0.01366 14 9 6 6 -1.20530 -0.06899 -0.00124 14 9 7 7 -4.96828 -0.16093 -0.00289 14 9 8 8 -0.48314 -0.01532 -0.00028 14 9 9 1 -3.46730 -0.17280 -0.00311 14 9 9 2 -0.82921 -0.03727 -0.00067 14 9 9 3 -0.06008 -0.00269 -0.00005 14 9 9 4 -0.22461 -0.00999 -0.00018 14 9 9 5 -2.03375 -0.08978 -0.00161 14 9 9 6 -0.07008 -0.00291 -0.00005 14 9 9 7 -8.67365 -0.27124 -0.00488 14 9 9 8 0.85708 0.02652 0.00048 14 9 9 9 -11.50051 -0.34720 -0.00624 14 10 1 1 146.05247 11.88285 0.21373 14 10 2 2 -15.16772 -1.00390 -0.01806 14 10 3 3 -21.85101 -1.43703 -0.02585 14 10 4 4 14.38089 0.93252 0.01677 14 10 5 5 -64.68524 -4.12902 -0.07427 14 10 6 6 0.62735 0.03551 0.00064 14 10 7 7 7.64221 0.24481 0.00440 14 10 8 8 -1.11245 -0.03489 -0.00063 14 10 9 9 -0.62292 -0.01860 -0.00033 14 10 10 1 -15.36084 -0.74871 -0.01347 14 10 10 2 -2.42868 -0.10677 -0.00192 14 10 10 3 -1.16528 -0.05106 -0.00092 14 10 10 4 -0.72920 -0.03173 -0.00057 14 10 10 5 -9.68877 -0.41829 -0.00752 14 10 10 6 -0.18511 -0.00753 -0.00014 14 10 10 7 8.49288 0.25975 0.00467 14 10 10 8 -2.62493 -0.07944 -0.00143 14 10 10 9 21.75821 0.64244 0.01156 14 10 10 10 -11.00907 -0.32146 -0.00578 14 11 1 1 -71.32458 -5.66389 -0.10187 14 11 2 2 6.94223 0.44847 0.00807 14 11 3 3 8.36144 0.53671 0.00965 14 11 4 4 -7.39517 -0.46804 -0.00842 14 11 5 5 7.93076 0.49411 0.00889 14 11 6 6 -2.45611 -0.13569 -0.00244 14 11 7 7 -8.74809 -0.27352 -0.00492 14 11 8 8 -9.66726 -0.29597 -0.00532 14 11 9 9 12.84155 0.37421 0.00673 14 11 10 10 19.92552 0.56788 0.01021 14 11 11 1 -3.54023 -0.16438 -0.00296 14 11 11 3 -0.74316 -0.03102 -0.00056 14 11 11 4 -3.74082 -0.15507 -0.00279 14 11 11 5 -6.02993 -0.24800 -0.00446 14 11 11 6 -0.25981 -0.01006 -0.00018 14 11 11 7 -0.18119 -0.00528 -0.00009 14 11 11 8 1.04946 0.03026 0.00054 14 11 11 9 1.15058 0.03236 0.00058 14 11 11 10 -7.33211 -0.20396 -0.00367 14 11 11 11 4.38472 0.11905 0.00214 14 12 1 1 24.44073 1.90777 0.03431 14 12 2 2 5.25671 0.33380 0.00600 14 12 3 3 11.22894 0.70849 0.01274 14 12 4 4 -22.27902 -1.38602 -0.02493 14 12 5 5 -25.67606 -1.57243 -0.02828 14 12 6 6 24.23307 1.31601 0.02367 14 12 7 7 4.34153 0.13343 0.00240 14 12 8 8 0.25768 0.00775 0.00014 14 12 9 9 -4.33498 -0.12417 -0.00223 14 12 10 10 0.99998 0.02801 0.00050 14 12 11 11 3.99606 0.10665 0.00192 14 12 12 1 -0.34329 -0.01540 -0.00028 14 12 12 2 3.73035 0.15095 0.00272 14 12 12 3 -5.09016 -0.20532 -0.00369 14 12 12 4 -5.63419 -0.22566 -0.00406 14 12 12 5 -2.82910 -0.11242 -0.00202 14 12 12 6 0.32888 0.01231 0.00022 14 12 12 7 -1.26503 -0.03561 -0.00064 14 12 12 8 -8.74031 -0.24348 -0.00438 14 12 12 9 3.68856 0.10025 0.00180 14 12 12 10 3.31978 0.08923 0.00160 14 12 12 11 5.27738 0.13844 0.00249 14 12 12 12 -9.73594 -0.25105 -0.00452 14 13 1 1 135.82493 10.12233 0.18206 14 13 2 2 -2.32513 -0.14096 -0.00254 14 13 3 3 13.30392 0.80142 0.01441 14 13 4 4 -51.03183 -3.03112 -0.05452 14 13 5 5 24.09180 1.40864 0.02534 14 13 6 6 -40.41295 -2.09536 -0.03769 14 13 7 7 -4.95934 -0.14552 -0.00262 14 13 8 8 4.48125 0.12875 0.00232 14 13 9 9 -23.38565 -0.63955 -0.01150 14 13 10 10 -35.65029 -0.95353 -0.01715 14 13 11 11 -3.80359 -0.09691 -0.00174 14 13 12 12 11.62219 0.28613 0.00515 14 13 13 1 -5.76274 -0.23567 -0.00424 14 13 13 2 0.41886 0.01545 0.00028 14 13 13 3 -0.16169 -0.00594 -0.00011 14 13 13 4 -1.23033 -0.04492 -0.00081 14 13 13 5 -2.39573 -0.08678 -0.00156 14 13 13 6 -0.24143 -0.00824 -0.00015 14 13 13 7 -0.39771 -0.01021 -0.00018 14 13 13 8 4.39800 0.11168 0.00201 14 13 13 9 9.08344 0.22503 0.00405 14 13 13 10 -26.69693 -0.65406 -0.01176 14 13 13 11 26.21317 0.62682 0.01127 14 13 13 12 0.73179 0.01720 0.00031 14 13 13 13 -17.15808 -0.38505 -0.00693 14 14 1 1 -79.86679 -5.76126 -0.10362 14 14 2 1 0.68267 0.04442 0.00080 14 14 2 2 -56.36112 -3.30743 -0.05949 14 14 3 1 0.77706 0.05040 0.00091 14 14 3 2 -14.08891 -0.82414 -0.01482 14 14 3 3 -59.68835 -3.48035 -0.06260 14 14 4 1 -0.27116 -0.01746 -0.00031 14 14 4 2 -5.67843 -0.32983 -0.00593 14 14 4 3 7.38304 0.42747 0.00769 14 14 4 4 -54.11209 -3.11105 -0.05596 14 14 5 1 0.20818 0.01330 0.00024 14 14 5 2 0.90507 0.05216 0.00094 14 14 5 3 2.56271 0.14722 0.00265 14 14 5 4 0.49719 0.02836 0.00051 14 14 5 5 -58.64245 -3.31890 -0.05969 14 14 6 2 -0.45907 -0.02491 -0.00045 14 14 6 3 0.34552 0.01869 0.00034 14 14 6 4 0.25791 0.01385 0.00025 14 14 6 5 -0.12315 -0.00656 -0.00012 14 14 6 6 -64.56366 -3.24024 -0.05828 14 14 7 1 0.53412 0.02418 0.00043 14 14 7 2 -0.30088 -0.01228 -0.00022 14 14 7 3 2.00264 0.08150 0.00147 14 14 7 4 0.82053 0.03316 0.00060 14 14 7 5 -8.54151 -0.34245 -0.00616 14 14 7 6 -0.09224 -0.00348 -0.00006 14 14 7 7 18.77706 0.53330 0.00959 14 14 8 1 0.05864 0.00263 0.00005 14 14 8 2 -3.04330 -0.12294 -0.00221 14 14 8 3 2.39087 0.09628 0.00173 14 14 8 4 3.29219 0.13164 0.00237 14 14 8 5 2.62415 0.10411 0.00187 14 14 8 6 0.07367 0.00275 0.00005 14 14 8 7 -0.34443 -0.00968 -0.00017 14 14 8 8 14.93050 0.41523 0.00747 14 14 9 1 -2.58979 -0.11317 -0.00204 14 14 9 2 0.41049 0.01618 0.00029 14 14 9 3 -0.32844 -0.01290 -0.00023 14 14 9 4 0.23402 0.00913 0.00016 14 14 9 5 -1.02278 -0.03959 -0.00071 14 14 9 6 0.42539 0.01550 0.00028 14 14 9 7 9.02683 0.24751 0.00445 14 14 9 8 -3.44298 -0.09342 -0.00168 14 14 9 9 21.22747 0.56192 0.01011 14 14 10 1 5.49047 0.23727 0.00427 14 14 10 2 -0.71052 -0.02769 -0.00050 14 14 10 3 -2.04194 -0.07934 -0.00143 14 14 10 4 0.78291 0.03020 0.00054 14 14 10 5 -4.10712 -0.15721 -0.00283 14 14 10 6 0.46628 0.01681 0.00030 14 14 10 7 1.07035 0.02902 0.00052 14 14 10 8 -1.19467 -0.03206 -0.00058 14 14 10 9 -7.92361 -0.20743 -0.00373 14 14 10 10 28.01907 0.72539 0.01305 14 14 11 1 -2.46645 -0.10403 -0.00187 14 14 11 2 -1.34680 -0.05124 -0.00092 14 14 11 3 3.99023 0.15132 0.00272 14 14 11 5 1.82222 0.06808 0.00122 14 14 11 6 0.33165 0.01167 0.00021 14 14 11 7 1.34764 0.03567 0.00064 14 14 11 8 0.83055 0.02175 0.00039 14 14 11 9 3.45945 0.08839 0.00159 14 14 11 10 -5.84141 -0.14761 -0.00265 14 14 11 11 11.39840 0.28112 0.00506 14 14 12 1 0.81748 0.03389 0.00061 14 14 12 2 0.33505 0.01253 0.00023 14 14 12 3 -0.69694 -0.02598 -0.00047 14 14 12 4 -0.97965 -0.03626 -0.00065 14 14 12 5 -2.36981 -0.08703 -0.00157 14 14 12 6 -0.62124 -0.02148 -0.00039 14 14 12 7 3.19281 0.08306 0.00149 14 14 12 8 4.22903 0.10887 0.00196 14 14 12 9 -1.20603 -0.03029 -0.00054 14 14 12 10 3.91275 0.09719 0.00175 14 14 12 11 0.33323 0.00808 0.00015 14 14 12 12 10.95287 0.26101 0.00469 14 14 13 1 2.54287 0.10066 0.00181 14 14 13 2 0.11933 0.00426 0.00008 14 14 13 3 -0.07023 -0.00250 -0.00004 14 14 13 4 0.60730 0.02146 0.00039 14 14 13 5 1.76349 0.06183 0.00111 14 14 13 6 -0.21796 -0.00720 -0.00013 14 14 13 7 2.44241 0.06067 0.00109 14 14 13 8 3.89847 0.09582 0.00172 14 14 13 9 -6.74603 -0.16176 -0.00291 14 14 13 10 9.08041 0.21534 0.00387 14 14 13 11 -6.83813 -0.15827 -0.00285 14 14 13 12 4.88907 0.11123 0.00200 14 14 13 13 33.64317 0.73080 0.01314 14 14 14 1 -1.08020 -0.04139 -0.00074 14 14 14 2 0.33303 0.01151 0.00021 14 14 14 3 -4.06415 -0.14000 -0.00252 14 14 14 4 -0.32380 -0.01108 -0.00020 14 14 14 5 -7.97697 -0.27073 -0.00487 14 14 14 6 -0.55522 -0.01774 -0.00032 14 14 14 7 -3.09140 -0.07432 -0.00134 14 14 14 8 4.57519 0.10885 0.00196 14 14 14 9 0.72752 0.01689 0.00030 14 14 14 10 -3.76822 -0.08650 -0.00156 14 14 14 11 8.48798 0.19016 0.00342 14 14 14 12 1.21239 0.02670 0.00048 14 14 14 13 -10.12318 -0.21285 -0.00383 14 14 14 14 22.70403 0.46207 0.00831 15 1 1 1 -19.75972 -2.64335 -0.04754 15 2 1 1 0.29743 0.03589 0.00065 15 2 2 1 -0.18500 -0.02013 -0.00036 15 2 2 2 -3.21044 -0.31512 -0.00567 15 3 1 1 0.49569 0.05962 0.00107 15 3 2 2 -3.50557 -0.34299 -0.00617 15 3 3 1 -0.22491 -0.02432 -0.00044 15 3 3 2 -5.16078 -0.50333 -0.00905 15 3 3 3 -4.58781 -0.44602 -0.00802 15 4 1 1 -0.16464 -0.01966 -0.00035 15 4 2 2 3.41406 0.33169 0.00597 15 4 3 3 2.74519 0.26501 0.00477 15 4 4 1 -0.02163 -0.00231 -0.00004 15 4 4 2 1.93766 0.18633 0.00335 15 4 4 3 -1.42981 -0.13706 -0.00247 15 4 4 4 4.18012 0.39788 0.00716 15 5 1 1 0.03544 0.00420 0.00008 15 5 2 2 1.20038 0.11571 0.00208 15 5 3 3 0.73871 0.07075 0.00127 15 5 5 1 -0.43852 -0.04602 -0.00083 15 5 5 2 4.06457 0.38477 0.00692 15 5 5 3 2.38761 0.22530 0.00405 15 5 5 4 -0.85137 -0.07977 -0.00143 15 5 5 5 20.17750 1.87581 0.03374 15 6 2 2 0.07358 0.00668 0.00012 15 6 3 3 0.08458 0.00763 0.00014 15 6 6 1 0.02278 0.00212 0.00004 15 6 6 2 0.06357 0.00534 0.00010 15 6 6 4 -0.02870 -0.00238 -0.00004 15 6 6 5 0.07943 0.00655 0.00012 15 6 6 6 0.15819 0.01228 0.00022 15 7 1 1 0.13106 0.01100 0.00020 15 7 2 2 8.19291 0.55946 0.01006 15 7 3 3 13.48365 0.91487 0.01646 15 7 4 4 -2.96180 -0.19815 -0.00356 15 7 5 5 -6.30525 -0.41525 -0.00747 15 7 6 6 -0.05609 -0.00328 -0.00006 15 7 7 1 -0.83302 -0.04388 -0.00079 15 7 7 2 1.94626 0.09246 0.00166 15 7 7 3 3.37742 0.15994 0.00288 15 7 7 4 0.42900 0.02017 0.00036 15 7 7 5 -5.55451 -0.25914 -0.00466 15 8 1 1 -1.52115 -0.12635 -0.00227 15 8 2 2 -5.91798 -0.39989 -0.00719 15 8 3 3 -4.60261 -0.30902 -0.00556 15 8 4 4 -11.75276 -0.77805 -0.01399 15 8 5 5 2.00723 0.13081 0.00235 15 8 6 6 0.11073 0.00640 0.00012 15 8 7 7 0.47372 0.01549 0.00028 15 8 8 1 -0.13117 -0.00677 -0.00012 15 8 8 2 -0.81916 -0.03811 -0.00069 15 8 8 3 0.45472 0.02108 0.00038 15 8 8 4 -0.57402 -0.02643 -0.00048 15 8 8 5 0.36344 0.01660 0.00030 15 8 8 7 -1.02506 -0.03317 -0.00060 15 8 8 8 1.32211 0.04234 0.00076 15 9 1 1 13.40669 1.08644 0.01954 15 9 2 2 -0.11835 -0.00780 -0.00014 15 9 3 3 2.14358 0.14041 0.00253 15 9 4 4 -2.79436 -0.18048 -0.00325 15 9 5 5 3.53579 0.22480 0.00404 15 9 6 6 -0.06815 -0.00384 -0.00007 15 9 7 7 -1.51366 -0.04830 -0.00087 15 9 8 8 0.99649 0.03113 0.00056 15 9 9 1 -0.40869 -0.02006 -0.00036 15 9 9 2 4.55977 0.20189 0.00363 15 9 9 3 5.78574 0.25536 0.00459 15 9 9 4 -0.47889 -0.02099 -0.00038 15 9 9 5 -3.94311 -0.17146 -0.00308 15 9 9 8 -0.46429 -0.01415 -0.00025 15 9 9 9 -1.31502 -0.03911 -0.00070 15 10 1 1 -25.15026 -2.01559 -0.03625 15 10 2 2 -6.99815 -0.45625 -0.00821 15 10 3 3 -7.93850 -0.51426 -0.00925 15 10 4 4 -3.18401 -0.20337 -0.00366 15 10 5 5 0.91621 0.05761 0.00104 15 10 7 7 0.80160 0.02529 0.00045 15 10 8 8 0.74923 0.02315 0.00042 15 10 9 9 -2.41792 -0.07111 -0.00128 15 10 10 1 -1.36599 -0.06558 -0.00118 15 10 10 2 -1.13083 -0.04897 -0.00088 15 10 10 3 0.77739 0.03356 0.00060 15 10 10 4 0.72291 0.03099 0.00056 15 10 10 5 -11.88295 -0.50534 -0.00909 15 10 10 7 3.15299 0.09499 0.00171 15 10 10 8 0.20865 0.00622 0.00011 15 10 10 9 -0.41724 -0.01214 -0.00022 15 10 10 10 5.15569 0.14829 0.00267 15 11 1 1 12.20046 0.95433 0.01716 15 11 2 2 -0.75604 -0.04811 -0.00087 15 11 3 3 -1.48896 -0.09414 -0.00169 15 11 4 4 7.05624 0.43990 0.00791 15 11 5 5 4.08982 0.25099 0.00451 15 11 6 6 -0.20547 -0.01118 -0.00020 15 11 7 7 -1.51865 -0.04677 -0.00084 15 11 8 8 -1.43702 -0.04334 -0.00078 15 11 9 9 2.12077 0.06087 0.00109 15 11 10 10 -3.35113 -0.09408 -0.00169 15 11 11 1 -0.88022 -0.04026 -0.00072 15 11 11 2 -0.84631 -0.03491 -0.00063 15 11 11 3 -1.30449 -0.05364 -0.00096 15 11 11 4 5.23353 0.21370 0.00384 15 11 11 5 0.32808 0.01329 0.00024 15 11 11 7 0.18417 0.00529 0.00010 15 11 11 8 3.07254 0.08726 0.00157 15 11 11 9 1.26350 0.03501 0.00063 15 11 11 10 1.41971 0.03890 0.00070 15 11 11 11 -3.23684 -0.08656 -0.00156 15 12 1 1 -4.61976 -0.35521 -0.00639 15 12 2 2 23.07429 1.44327 0.02596 15 12 3 3 20.67834 1.28516 0.02312 15 12 4 4 18.22756 1.11699 0.02009 15 12 5 5 0.18928 0.01142 0.00021 15 12 6 6 2.12305 0.11357 0.00204 15 12 7 7 -0.46547 -0.01409 -0.00025 15 12 8 8 -2.83443 -0.08402 -0.00151 15 12 9 9 -2.68623 -0.07579 -0.00136 15 12 10 10 -0.11122 -0.00307 -0.00006 15 12 11 11 -3.64052 -0.09570 -0.00172 15 12 12 1 -0.15715 -0.00694 -0.00012 15 12 12 2 -1.65696 -0.06604 -0.00119 15 12 12 3 1.14666 0.04556 0.00082 15 12 12 4 1.10388 0.04355 0.00078 15 12 12 5 -0.92150 -0.03607 -0.00065 15 12 12 6 -0.10020 -0.00369 -0.00007 15 12 12 7 0.46618 0.01293 0.00023 15 12 12 8 1.38595 0.03803 0.00068 15 12 12 9 4.36185 0.11677 0.00210 15 12 12 10 5.32963 0.14110 0.00254 15 12 12 11 2.93111 0.07574 0.00136 15 12 12 12 -19.91769 -0.50591 -0.00910 15 13 1 1 -23.93420 -1.75698 -0.03160 15 13 2 2 -4.48100 -0.26760 -0.00481 15 13 3 3 -4.03769 -0.23959 -0.00431 15 13 4 4 0.30803 0.01802 0.00032 15 13 5 5 -0.55660 -0.03206 -0.00058 15 13 6 6 -3.37035 -0.17213 -0.00310 15 13 7 7 -1.47267 -0.04256 -0.00077 15 13 8 8 0.43119 0.01220 0.00022 15 13 9 9 -3.06800 -0.08265 -0.00149 15 13 10 10 5.25368 0.13841 0.00249 15 13 11 11 0.79214 0.01988 0.00036 15 13 12 12 5.56811 0.13503 0.00243 15 13 13 1 -0.52263 -0.02105 -0.00038 15 13 13 2 0.92201 0.03350 0.00060 15 13 13 3 0.83660 0.03030 0.00054 15 13 13 4 0.80852 0.02908 0.00052 15 13 13 5 -1.65974 -0.05922 -0.00107 15 13 13 6 -0.07496 -0.00252 -0.00005 15 13 13 7 -0.24162 -0.00611 -0.00011 15 13 13 8 0.39236 0.00981 0.00018 15 13 13 9 -1.70622 -0.04164 -0.00075 15 13 13 10 5.99207 0.14461 0.00260 15 13 13 11 -1.27468 -0.03002 -0.00054 15 13 13 12 -2.34096 -0.05420 -0.00097 15 13 13 13 4.21598 0.09320 0.00168 15 14 1 1 13.72828 0.97547 0.01755 15 14 2 2 -8.66519 -0.50088 -0.00901 15 14 3 3 -10.14628 -0.58276 -0.01048 15 14 4 4 -5.51979 -0.31260 -0.00562 15 14 5 5 -3.26570 -0.18206 -0.00327 15 14 6 6 -5.41069 -0.26748 -0.00481 15 14 7 7 2.82729 0.07910 0.00142 15 14 8 8 0.64270 0.01761 0.00032 15 14 9 9 1.28598 0.03353 0.00060 15 14 10 10 -0.32089 -0.00818 -0.00015 15 14 11 11 0.21612 0.00525 0.00009 15 14 12 12 2.94516 0.06913 0.00124 15 14 13 13 0.55272 0.01183 0.00021 15 14 14 1 -0.09053 -0.00342 -0.00006 15 14 14 2 -0.45418 -0.01546 -0.00028 15 14 14 3 2.08902 0.07089 0.00127 15 14 14 4 0.08722 0.00294 0.00005 15 14 14 5 -3.27673 -0.10954 -0.00197 15 14 14 6 -0.18938 -0.00596 -0.00011 15 14 14 7 -0.78084 -0.01849 -0.00033 15 14 14 8 -0.57763 -0.01354 -0.00024 15 14 14 9 -2.87422 -0.06571 -0.00118 15 14 14 10 3.62747 0.08202 0.00148 15 14 14 11 0.99891 0.02204 0.00040 15 14 14 12 1.31324 0.02849 0.00051 15 14 14 13 0.21535 0.00446 0.00008 15 14 14 14 2.34377 0.04699 0.00085 15 15 1 1 -3.93479 -0.27540 -0.00495 15 15 2 1 0.32761 0.02068 0.00037 15 15 2 2 -6.10370 -0.34754 -0.00625 15 15 3 1 0.38715 0.02436 0.00044 15 15 3 2 1.36841 0.07767 0.00140 15 15 3 3 -6.89666 -0.39018 -0.00702 15 15 4 1 -0.14951 -0.00934 -0.00017 15 15 4 2 2.10421 0.11859 0.00213 15 15 4 3 -1.41933 -0.07974 -0.00143 15 15 4 4 -4.01089 -0.22374 -0.00402 15 15 5 1 -0.09400 -0.00583 -0.00010 15 15 5 2 0.37677 0.02107 0.00038 15 15 5 3 -0.65861 -0.03671 -0.00066 15 15 5 4 -0.17459 -0.00966 -0.00017 15 15 5 5 -2.29614 -0.12609 -0.00227 15 15 6 2 0.05971 0.00314 0.00006 15 15 6 3 -0.06988 -0.00367 -0.00007 15 15 6 4 -0.05435 -0.00283 -0.00005 15 15 6 6 -0.51998 -0.02532 -0.00046 15 15 7 1 0.43504 0.01911 0.00034 15 15 7 2 -0.20742 -0.00822 -0.00015 15 15 7 4 0.11654 0.00457 0.00008 15 15 7 5 -0.86358 -0.03359 -0.00060 15 15 7 7 1.69433 0.04669 0.00084 15 15 8 2 -0.14365 -0.00563 -0.00010 15 15 8 4 1.13359 0.04398 0.00079 15 15 8 5 0.41265 0.01588 0.00029 15 15 8 7 -0.36541 -0.00996 -0.00018 15 15 8 8 2.57732 0.06955 0.00125 15 15 9 1 -1.18060 -0.05006 -0.00090 15 15 9 2 -0.55024 -0.02104 -0.00038 15 15 9 3 0.21828 0.00832 0.00015 15 15 9 4 1.36191 0.05155 0.00093 15 15 9 5 -0.61897 -0.02325 -0.00042 15 15 9 7 1.03683 0.02758 0.00050 15 15 9 8 2.89769 0.07629 0.00137 15 15 9 9 1.44884 0.03721 0.00067 15 15 10 1 2.15513 0.09037 0.00163 15 15 10 2 -0.63134 -0.02388 -0.00043 15 15 10 3 -0.55025 -0.02074 -0.00037 15 15 10 4 0.98720 0.03695 0.00066 15 15 10 5 -2.84008 -0.10548 -0.00190 15 15 10 7 0.95602 0.02515 0.00045 15 15 10 8 1.01941 0.02654 0.00048 15 15 10 9 2.77571 0.07050 0.00127 15 15 10 10 -1.73395 -0.04356 -0.00078 15 15 11 1 -0.94341 -0.03861 -0.00069 15 15 11 2 -0.62264 -0.02298 -0.00041 15 15 11 3 2.03600 0.07491 0.00135 15 15 11 4 -1.10511 -0.04038 -0.00073 15 15 11 5 -0.31523 -0.01143 -0.00021 15 15 11 7 0.14632 0.00376 0.00007 15 15 11 8 -0.33649 -0.00855 -0.00015 15 15 11 9 -0.14581 -0.00361 -0.00007 15 15 11 10 -1.63946 -0.04020 -0.00072 15 15 11 11 -3.63044 -0.08688 -0.00156 15 15 12 1 0.28871 0.01161 0.00021 15 15 12 2 0.15354 0.00557 0.00010 15 15 12 3 -0.28055 -0.01015 -0.00018 15 15 12 4 -0.66894 -0.02402 -0.00043 15 15 12 5 -2.37306 -0.08456 -0.00152 15 15 12 7 1.25987 0.03180 0.00057 15 15 12 8 -1.21289 -0.03030 -0.00054 15 15 12 9 -2.70643 -0.06595 -0.00119 15 15 12 10 -0.42893 -0.01034 -0.00019 15 15 12 11 -0.17638 -0.00415 -0.00007 15 15 12 12 0.72866 0.01685 0.00030 15 15 13 1 0.72005 0.02766 0.00050 15 15 13 2 0.10817 0.00375 0.00007 15 15 13 3 0.41726 0.01441 0.00026 15 15 13 4 -0.32140 -0.01102 -0.00020 15 15 13 5 0.68236 0.02321 0.00042 15 15 13 7 0.95523 0.02302 0.00041 15 15 13 8 -0.47375 -0.01130 -0.00020 15 15 13 9 0.32358 0.00753 0.00014 15 15 13 10 0.62059 0.01428 0.00026 15 15 13 11 -0.64889 -0.01457 -0.00026 15 15 13 12 -0.84817 -0.01872 -0.00034 15 15 13 13 -0.19306 -0.00407 -0.00007 15 15 14 2 -0.39505 -0.01325 -0.00024 15 15 14 3 -2.20258 -0.07362 -0.00132 15 15 14 4 0.78998 0.02622 0.00047 15 15 14 5 -1.45670 -0.04797 -0.00086 15 15 14 7 -3.26425 -0.07615 -0.00137 15 15 14 8 3.17048 0.07319 0.00132 15 15 14 9 2.21265 0.04983 0.00090 15 15 14 10 0.45358 0.01010 0.00018 15 15 14 11 -0.27525 -0.00598 -0.00011 15 15 14 12 -2.46472 -0.05267 -0.00095 15 15 14 13 -3.36663 -0.06868 -0.00124 15 15 14 14 13.03119 0.25732 0.00463 15 15 15 2 0.25885 0.00855 0.00015 15 15 15 3 -0.73360 -0.02415 -0.00043 15 15 15 4 -2.28962 -0.07485 -0.00135 15 15 15 5 -0.58565 -0.01900 -0.00034 15 15 15 7 -4.98656 -0.11458 -0.00206 15 15 15 8 -8.10810 -0.18436 -0.00332 15 15 15 9 -13.69863 -0.30388 -0.00547 15 15 15 10 -7.08698 -0.15548 -0.00280 15 15 15 11 1.88199 0.04030 0.00072 15 15 15 12 8.80003 0.18522 0.00333 15 15 15 13 -2.20379 -0.04429 -0.00080 15 15 15 14 5.46839 0.10637 0.00191 15 15 15 15 61.59565 1.18016 0.02123 16 1 1 1 -24.28019 -3.18348 -0.05726 16 2 1 1 -1.18937 -0.14065 -0.00253 16 2 2 1 0.23795 0.02538 0.00046 16 2 2 2 -5.38058 -0.51763 -0.00931 16 3 1 1 -0.18327 -0.02160 -0.00039 16 3 2 2 2.03995 0.19562 0.00352 16 3 3 1 0.22494 0.02384 0.00043 16 3 3 2 -5.43798 -0.51982 -0.00935 16 3 3 3 -1.29360 -0.12326 -0.00222 16 4 1 1 -0.58659 -0.06866 -0.00123 16 4 2 2 -2.13735 -0.20352 -0.00366 16 4 3 3 -1.45549 -0.13771 -0.00248 16 4 4 1 0.09683 0.01012 0.00018 16 4 4 2 -0.27731 -0.02614 -0.00047 16 4 4 3 0.28101 0.02640 0.00047 16 4 4 4 -0.64827 -0.06048 -0.00109 16 5 1 1 -0.62164 -0.07219 -0.00130 16 5 2 2 5.14030 0.48564 0.00873 16 5 3 3 5.38956 0.50594 0.00910 16 5 5 1 0.34624 0.03562 0.00064 16 5 5 2 5.21127 0.48351 0.00870 16 5 5 3 4.33860 0.40126 0.00722 16 5 5 4 -0.92550 -0.08499 -0.00153 16 5 5 5 11.57135 1.05434 0.01896 16 6 1 1 -0.03921 -0.00429 -0.00008 16 6 2 2 -0.03561 -0.00317 -0.00006 16 6 3 3 -0.04820 -0.00426 -0.00008 16 6 4 4 -0.08829 -0.00770 -0.00014 16 6 5 5 0.05091 0.00437 0.00008 16 6 6 1 0.02933 0.00268 0.00005 16 6 6 2 -0.21154 -0.01740 -0.00031 16 6 6 3 0.15906 0.01304 0.00023 16 6 6 4 0.08189 0.00667 0.00012 16 6 6 5 -0.03866 -0.00312 -0.00006 16 6 6 6 -2.43294 -0.18511 -0.00333 16 7 1 1 -1.64708 -0.13551 -0.00244 16 7 2 2 -23.29534 -1.55911 -0.02804 16 7 3 3 -37.57567 -2.49883 -0.04494 16 7 4 4 4.05124 0.26564 0.00478 16 7 5 5 75.16907 4.85197 0.08727 16 7 6 6 0.11508 0.00659 0.00012 16 7 7 1 -1.69330 -0.08741 -0.00157 16 7 7 2 -1.75581 -0.08175 -0.00147 16 7 7 3 -1.31947 -0.06124 -0.00110 16 7 7 4 -0.34925 -0.01610 -0.00029 16 7 7 5 -12.25288 -0.56027 -0.01008 16 7 7 7 -3.05172 -0.09885 -0.00178 16 8 1 1 -13.22586 -1.07673 -0.01937 16 8 2 2 -7.48103 -0.49545 -0.00891 16 8 3 3 -9.10665 -0.59927 -0.01078 16 8 4 4 19.99493 1.29736 0.02333 16 8 5 5 -14.30647 -0.91379 -0.01644 16 8 6 6 -0.43760 -0.02479 -0.00045 16 8 7 7 0.18693 0.00599 0.00011 16 8 8 1 -0.17457 -0.00882 -0.00016 16 8 8 2 4.23709 0.19318 0.00347 16 8 8 3 -3.37397 -0.15334 -0.00276 16 8 8 4 -1.08519 -0.04897 -0.00088 16 8 8 5 -1.57180 -0.07038 -0.00127 16 8 8 6 -0.08529 -0.00360 -0.00006 16 8 8 7 1.64833 0.05228 0.00094 16 8 8 8 2.87572 0.09026 0.00162 16 9 1 1 124.00177 9.84893 0.17715 16 9 2 2 -8.02634 -0.51861 -0.00933 16 9 3 3 -10.49386 -0.67372 -0.01212 16 9 4 4 -8.42654 -0.53342 -0.00959 16 9 5 5 15.67300 0.97666 0.01757 16 9 6 6 0.42048 0.02324 0.00042 16 9 7 7 1.14714 0.03587 0.00065 16 9 8 8 -0.38034 -0.01165 -0.00021 16 9 9 1 4.03040 0.19392 0.00349 16 9 9 2 9.20121 0.39930 0.00718 16 9 9 3 11.54059 0.49922 0.00898 16 9 9 4 -2.00867 -0.08628 -0.00155 16 9 9 5 -6.02576 -0.25680 -0.00462 16 9 9 7 6.30582 0.19038 0.00342 16 9 9 8 -0.60377 -0.01804 -0.00032 16 9 9 9 2.23653 0.06519 0.00117 16 10 1 1 -220.76273 -17.34046 -0.31189 16 10 2 2 6.38752 0.40816 0.00734 16 10 3 3 9.72680 0.61757 0.01111 16 10 4 4 -11.68111 -0.73127 -0.01315 16 10 5 5 58.11460 3.58138 0.06442 16 10 6 6 -0.17752 -0.00970 -0.00017 16 10 7 7 -5.42226 -0.16769 -0.00302 16 10 8 8 1.01043 0.03060 0.00055 16 10 9 9 4.76920 0.13747 0.00247 16 10 10 1 16.12663 0.75886 0.01365 16 10 10 2 -0.47920 -0.02034 -0.00037 16 10 10 3 -0.61218 -0.02590 -0.00047 16 10 10 4 0.61280 0.02574 0.00046 16 10 10 5 -10.87310 -0.45320 -0.00815 16 10 10 7 -6.28761 -0.18565 -0.00334 16 10 10 8 3.05788 0.08935 0.00161 16 10 10 9 -26.67721 -0.76045 -0.01368 16 10 10 10 30.33056 0.85504 0.01538 16 11 1 1 107.02758 8.20530 0.14758 16 11 2 2 -5.65233 -0.35252 -0.00634 16 11 3 3 -11.54849 -0.71566 -0.01287 16 11 4 4 18.68959 1.14198 0.02054 16 11 5 5 -3.07064 -0.18470 -0.00332 16 11 6 6 0.79359 0.04233 0.00076 16 11 7 7 6.47653 0.19550 0.00352 16 11 8 8 5.12990 0.15162 0.00273 16 11 9 9 -8.92192 -0.25100 -0.00451 16 11 10 10 -25.22519 -0.69407 -0.01248 16 11 11 1 2.80065 0.12555 0.00226 16 11 11 2 2.01487 0.08147 0.00147 16 11 11 3 4.67824 0.18855 0.00339 16 11 11 4 -4.37195 -0.17497 -0.00315 16 11 11 5 -4.48769 -0.17819 -0.00321 16 11 11 6 0.07187 0.00269 0.00005 16 11 11 7 0.28269 0.00795 0.00014 16 11 11 8 1.86169 0.05182 0.00093 16 11 11 9 -5.53191 -0.15022 -0.00270 16 11 11 10 11.60347 0.31162 0.00560 16 11 11 11 -7.47422 -0.19591 -0.00352 16 12 1 1 -37.42751 -2.82050 -0.05073 16 12 2 2 8.32713 0.51049 0.00918 16 12 3 3 2.94654 0.17949 0.00323 16 12 4 4 28.47130 1.71003 0.03076 16 12 5 5 22.45504 1.32764 0.02388 16 12 6 6 -7.54567 -0.39561 -0.00712 16 12 7 7 -3.20637 -0.09514 -0.00171 16 12 8 8 -2.53029 -0.07351 -0.00132 16 12 9 9 2.07312 0.05733 0.00103 16 12 10 10 3.85227 0.10419 0.00187 16 12 11 11 -5.17722 -0.13339 -0.00240 16 12 12 1 0.20684 0.00896 0.00016 16 12 12 2 2.75129 0.10748 0.00193 16 12 12 3 -0.81448 -0.03172 -0.00057 16 12 12 4 -0.44723 -0.01729 -0.00031 16 12 12 5 -1.12240 -0.04306 -0.00077 16 12 12 6 -0.09173 -0.00331 -0.00006 16 12 12 7 1.37308 0.03732 0.00067 16 12 12 8 6.59693 0.17742 0.00319 16 12 12 9 0.10174 0.00267 0.00005 16 12 12 10 1.57917 0.04098 0.00074 16 12 12 11 -4.67443 -0.11839 -0.00213 16 12 12 12 -6.61045 -0.16457 -0.00296 16 13 1 1 -205.12644 -14.75862 -0.26545 16 13 2 2 8.35397 0.48896 0.00879 16 13 3 3 -0.99961 -0.05813 -0.00105 16 13 4 4 45.47514 2.60771 0.04690 16 13 5 5 -21.07243 -1.18951 -0.02140 16 13 6 6 12.79195 0.64032 0.01152 16 13 7 7 3.01440 0.08539 0.00154 16 13 8 8 -3.42167 -0.09491 -0.00171 16 13 9 9 18.77415 0.49569 0.00892 16 13 10 10 47.51306 1.22689 0.02207 16 13 11 11 2.73027 0.06716 0.00121 16 13 12 12 -6.97176 -0.16571 -0.00298 16 13 13 1 5.56726 0.21981 0.00395 16 13 13 2 1.97139 0.07020 0.00126 16 13 13 3 4.67062 0.16579 0.00298 16 13 13 4 -3.40041 -0.11986 -0.00216 16 13 13 5 -2.47950 -0.08671 -0.00156 16 13 13 6 0.16519 0.00544 0.00010 16 13 13 7 0.60904 0.01509 0.00027 16 13 13 8 -0.40918 -0.01003 -0.00018 16 13 13 9 -20.23414 -0.48394 -0.00870 16 13 13 10 44.52820 1.05322 0.01894 16 13 13 11 -33.12966 -0.76483 -0.01376 16 13 13 12 -1.71000 -0.03880 -0.00070 16 13 13 13 29.37781 0.63649 0.01145 16 14 1 1 120.01875 8.35841 0.15034 16 14 2 2 31.12488 1.76337 0.03172 16 14 3 3 30.58272 1.72160 0.03097 16 14 4 4 32.49596 1.80370 0.03244 16 14 5 5 45.58987 2.49100 0.04480 16 14 6 6 20.59909 0.99807 0.01795 16 14 7 7 -15.17093 -0.41599 -0.00748 16 14 8 8 -9.22676 -0.24773 -0.00446 16 14 9 9 -13.25277 -0.33869 -0.00609 16 14 10 10 -33.35670 -0.83373 -0.01500 16 14 11 11 -11.67477 -0.27798 -0.00500 16 14 12 12 -7.31147 -0.16821 -0.00303 16 14 13 13 -36.46848 -0.76479 -0.01376 16 14 14 1 0.74245 0.02746 0.00049 16 14 14 2 1.16494 0.03887 0.00070 16 14 14 3 2.33493 0.07765 0.00140 16 14 14 4 -0.97894 -0.03233 -0.00058 16 14 14 5 -0.63568 -0.02083 -0.00037 16 14 14 6 0.35192 0.01086 0.00020 16 14 14 7 -1.53855 -0.03571 -0.00064 16 14 14 8 0.17771 0.00408 0.00007 16 14 14 9 -5.70437 -0.12783 -0.00230 16 14 14 10 11.68574 0.25896 0.00466 16 14 14 11 -8.62690 -0.18660 -0.00336 16 14 14 13 14.13709 0.28697 0.00516 16 14 14 14 -20.53314 -0.40344 -0.00726 16 15 1 1 -22.77164 -1.56213 -0.02810 16 15 2 2 3.56658 0.19904 0.00358 16 15 3 3 5.14580 0.28534 0.00513 16 15 4 4 2.31649 0.12665 0.00228 16 15 5 5 1.57085 0.08455 0.00152 16 15 6 6 1.70853 0.08154 0.00147 16 15 7 7 -3.73131 -0.10078 -0.00181 16 15 8 8 -2.76645 -0.07317 -0.00132 16 15 9 9 -0.44096 -0.01110 -0.00020 16 15 10 10 6.31253 0.15542 0.00280 16 15 11 11 -0.20573 -0.00483 -0.00009 16 15 12 12 -0.20240 -0.00459 -0.00008 16 15 13 13 5.68002 0.11733 0.00211 16 15 14 14 -2.09505 -0.04055 -0.00073 16 15 15 1 0.39607 0.01422 0.00026 16 15 15 2 -0.23655 -0.00766 -0.00014 16 15 15 3 0.87287 0.02817 0.00051 16 15 15 4 0.41953 0.01344 0.00024 16 15 15 5 1.95644 0.06220 0.00112 16 15 15 7 -5.39122 -0.12142 -0.00218 16 15 15 8 4.07569 0.09083 0.00163 16 15 15 9 0.54611 0.01187 0.00021 16 15 15 10 -2.40610 -0.05174 -0.00093 16 15 15 11 0.40010 0.00840 0.00015 16 15 15 12 -1.83325 -0.03782 -0.00068 16 15 15 13 -2.92000 -0.05751 -0.00103 16 15 15 14 22.54862 0.42987 0.00773 16 15 15 15 21.24736 0.39900 0.00718 16 16 1 1 -182.72531 -12.28561 -0.22097 16 16 2 1 2.14886 0.13031 0.00234 16 16 2 2 -20.53572 -1.12323 -0.02020 16 16 3 1 2.82957 0.17104 0.00308 16 16 3 2 -1.58217 -0.08626 -0.00155 16 16 3 3 -20.23036 -1.09947 -0.01978 16 16 4 1 -0.66311 -0.03980 -0.00072 16 16 4 2 -3.32750 -0.18015 -0.00324 16 16 4 3 3.41465 0.18427 0.00331 16 16 4 4 -23.73853 -1.27207 -0.02288 16 16 5 1 -0.28766 -0.01713 -0.00031 16 16 5 2 -4.23589 -0.22753 -0.00409 16 16 5 3 -2.08768 -0.11178 -0.00201 16 16 5 4 1.45340 0.07727 0.00139 16 16 5 5 -41.24397 -2.17565 -0.03913 16 16 6 2 0.14590 0.00738 0.00013 16 16 6 3 -0.09976 -0.00503 -0.00009 16 16 6 6 -6.56850 -0.30726 -0.00553 16 16 7 1 -0.14489 -0.00611 -0.00011 16 16 7 2 4.00475 0.15239 0.00274 16 16 7 3 5.03924 0.19114 0.00344 16 16 7 4 -0.56315 -0.02121 -0.00038 16 16 7 5 0.81320 0.03039 0.00055 16 16 7 7 6.03756 0.15983 0.00287 16 16 8 1 0.51209 0.02138 0.00038 16 16 8 2 -0.99544 -0.03748 -0.00067 16 16 8 3 -1.01356 -0.03804 -0.00068 16 16 8 4 1.24303 0.04633 0.00083 16 16 8 5 0.34282 0.01268 0.00023 16 16 8 7 0.23436 0.00614 0.00011 16 16 8 8 5.69772 0.14769 0.00266 16 16 9 1 -5.63325 -0.22944 -0.00413 16 16 9 2 2.09704 0.07704 0.00139 16 16 9 3 3.31232 0.12129 0.00218 16 16 9 5 1.70447 0.06149 0.00111 16 16 9 7 1.38289 0.03534 0.00064 16 16 9 8 -0.13245 -0.00335 -0.00006 16 16 9 9 21.53059 0.53122 0.00955 16 16 10 1 8.00429 0.32241 0.00580 16 16 10 2 -0.54163 -0.01968 -0.00035 16 16 10 3 -0.90796 -0.03288 -0.00059 16 16 10 4 0.71625 0.02576 0.00046 16 16 10 5 3.94426 0.14072 0.00253 16 16 10 7 4.11265 0.10394 0.00187 16 16 10 8 2.11167 0.05281 0.00095 16 16 10 9 -18.32307 -0.44709 -0.00804 16 16 10 10 47.17382 1.13833 0.02047 16 16 11 1 -3.36108 -0.13214 -0.00238 16 16 11 2 0.10438 0.00370 0.00007 16 16 11 3 2.02743 0.07166 0.00129 16 16 11 4 -1.76198 -0.06184 -0.00111 16 16 11 5 1.78246 0.06207 0.00112 16 16 11 7 -0.73610 -0.01816 -0.00033 16 16 11 8 0.54892 0.01340 0.00024 16 16 11 9 8.67411 0.20658 0.00372 16 16 11 10 -19.46548 -0.45845 -0.00825 16 16 11 11 14.29022 0.32850 0.00591 16 16 12 1 0.69961 0.02704 0.00049 16 16 12 2 0.18723 0.00653 0.00012 16 16 12 4 -0.46288 -0.01597 -0.00029 16 16 12 6 0.07540 0.00243 0.00004 16 16 12 7 2.58041 0.06257 0.00113 16 16 12 8 0.51162 0.01228 0.00022 16 16 12 9 -5.18739 -0.12143 -0.00218 16 16 12 10 6.07702 0.14069 0.00253 16 16 12 11 -0.82751 -0.01870 -0.00034 16 16 12 12 7.70934 0.17123 0.00308 16 16 13 1 3.02477 0.11160 0.00201 16 16 13 2 1.02628 0.03415 0.00061 16 16 13 3 0.94344 0.03130 0.00056 16 16 13 4 0.07818 0.00258 0.00005 16 16 13 5 -2.00872 -0.06565 -0.00118 16 16 13 6 -0.06858 -0.00211 -0.00004 16 16 13 7 -0.32404 -0.00750 -0.00013 16 16 13 8 4.12624 0.09453 0.00170 16 16 13 9 -21.31622 -0.47642 -0.00857 16 16 13 10 35.43866 0.78331 0.01409 16 16 13 11 -17.10063 -0.36892 -0.00664 16 16 13 12 8.26116 0.17519 0.00315 16 16 13 13 45.68164 0.92488 0.01664 16 16 14 1 -1.00279 -0.03581 -0.00064 16 16 14 2 -1.41012 -0.04542 -0.00082 16 16 14 3 -2.97893 -0.09565 -0.00172 16 16 14 4 0.76517 0.02440 0.00044 16 16 14 6 -0.18762 -0.00559 -0.00010 16 16 14 7 2.50719 0.05618 0.00101 16 16 14 8 -0.48097 -0.01067 -0.00019 16 16 14 9 14.37164 0.31091 0.00559 16 16 14 10 -19.62513 -0.41987 -0.00755 16 16 14 11 12.82778 0.26787 0.00482 16 16 14 12 -3.93787 -0.08083 -0.00145 16 16 14 13 -24.04831 -0.47128 -0.00848 16 16 14 14 24.28402 0.46065 0.00829 16 16 15 1 1.20436 0.04237 0.00076 16 16 15 2 1.26377 0.04010 0.00072 16 16 15 3 0.36518 0.01155 0.00021 16 16 15 4 -0.29490 -0.00926 -0.00017 16 16 15 5 -2.38180 -0.07421 -0.00133 16 16 15 7 0.10988 0.00243 0.00004 16 16 15 8 -4.64052 -0.10136 -0.00182 16 16 15 9 -11.86233 -0.25278 -0.00455 16 16 15 10 -1.58763 -0.03346 -0.00060 16 16 15 11 -2.22885 -0.04585 -0.00082 16 16 15 12 6.24704 0.12631 0.00227 16 16 15 13 4.18693 0.08082 0.00145 16 16 15 14 -3.92445 -0.07333 -0.00132 16 16 15 15 47.06228 0.86619 0.01558 16 16 16 1 1.08640 0.03746 0.00067 16 16 16 2 2.78990 0.08676 0.00156 16 16 16 3 4.96353 0.15386 0.00277 16 16 16 4 -1.94036 -0.05973 -0.00107 16 16 16 5 -2.92159 -0.08922 -0.00160 16 16 16 7 -4.39589 -0.09510 -0.00171 16 16 16 8 3.97542 0.08511 0.00153 16 16 16 9 -19.40941 -0.40539 -0.00729 16 16 16 10 34.24786 0.70740 0.01272 16 16 16 11 -21.18865 -0.42717 -0.00768 16 16 16 12 3.60264 0.07139 0.00128 16 16 16 13 35.16909 0.66540 0.01197 16 16 16 14 -18.07498 -0.33102 -0.00595 16 16 16 15 12.28399 0.22159 0.00399 16 16 16 16 45.61561 0.80650 0.01451 17 1 1 1 -1.17265 -0.14306 -0.00257 17 2 1 1 -0.44765 -0.04926 -0.00089 17 2 2 1 0.23900 0.02372 0.00043 17 2 2 2 4.32924 0.38752 0.00697 17 3 1 1 -0.24738 -0.02713 -0.00049 17 3 2 2 0.72210 0.06443 0.00116 17 3 3 1 0.21466 0.02117 0.00038 17 3 3 2 3.00381 0.26716 0.00481 17 3 3 3 -0.77670 -0.06886 -0.00124 17 4 1 1 -0.15958 -0.01738 -0.00031 17 4 2 2 -1.51505 -0.13423 -0.00241 17 4 3 3 -0.70782 -0.06231 -0.00112 17 4 4 2 -2.29165 -0.20097 -0.00361 17 4 4 3 0.99502 0.08698 0.00156 17 4 4 4 -5.88117 -0.51050 -0.00918 17 5 1 1 -0.16582 -0.01792 -0.00032 17 5 2 2 6.57205 0.57772 0.01039 17 5 3 3 8.06614 0.70454 0.01267 17 5 4 4 0.18930 0.01630 0.00029 17 5 5 1 0.65407 0.06260 0.00113 17 5 5 2 2.83464 0.24471 0.00440 17 5 5 3 4.40838 0.37935 0.00682 17 5 5 4 -0.33135 -0.02831 -0.00051 17 5 5 5 -8.81270 -0.74713 -0.01344 17 6 2 2 -0.05918 -0.00490 -0.00009 17 6 3 3 -0.03708 -0.00305 -0.00005 17 6 4 4 0.15748 0.01277 0.00023 17 6 5 5 -0.35364 -0.02823 -0.00051 17 6 6 2 0.79735 0.06104 0.00110 17 6 6 3 -0.55710 -0.04251 -0.00076 17 6 6 4 -0.25647 -0.01943 -0.00035 17 6 6 5 0.29159 0.02192 0.00039 17 6 6 6 12.43530 0.88035 0.01583 17 7 1 1 -1.11603 -0.08543 -0.00154 17 7 2 2 -45.74728 -2.84880 -0.05124 17 7 3 3 -72.78830 -4.50382 -0.08101 17 7 4 4 -6.30176 -0.38447 -0.00692 17 7 5 5 121.38805 7.29027 0.13113 17 7 6 6 -0.96381 -0.05133 -0.00092 17 7 7 1 -0.32873 -0.01579 -0.00028 17 7 7 2 -9.55682 -0.41403 -0.00745 17 7 7 3 -8.75595 -0.37812 -0.00680 17 7 7 4 1.71637 0.07360 0.00132 17 7 7 5 -10.33054 -0.43951 -0.00791 17 7 7 7 3.79058 0.11425 0.00205 17 8 1 1 -4.11240 -0.31151 -0.00560 17 8 2 2 15.74552 0.97026 0.01745 17 8 3 3 27.62353 1.69134 0.03042 17 8 4 4 -18.87121 -1.13928 -0.02049 17 8 5 5 -33.72745 -2.00440 -0.03605 17 8 6 6 1.94939 0.10273 0.00185 17 8 7 7 -1.40550 -0.04192 -0.00075 17 8 8 2 -4.59894 -0.19509 -0.00351 17 8 8 3 2.12404 0.08982 0.00162 17 8 8 4 -1.32402 -0.05559 -0.00100 17 8 8 5 -0.81246 -0.03385 -0.00061 17 8 8 6 0.52336 0.02053 0.00037 17 8 8 7 0.64320 0.01898 0.00034 17 8 8 8 0.45381 0.01325 0.00024 17 9 1 1 40.24932 2.97447 0.05350 17 9 2 2 14.16420 0.85153 0.01532 17 9 3 3 20.58524 1.22967 0.02212 17 9 4 4 -4.07048 -0.23975 -0.00431 17 9 5 5 -55.96750 -3.24502 -0.05837 17 9 6 6 -2.06513 -0.10618 -0.00191 17 9 7 7 5.42888 0.15796 0.00284 17 9 8 8 -0.49887 -0.01421 -0.00026 17 9 9 1 1.29227 0.05785 0.00104 17 9 9 2 2.00850 0.08110 0.00146 17 9 9 3 2.53290 0.10195 0.00183 17 9 9 4 -0.43442 -0.01736 -0.00031 17 9 9 6 -0.08073 -0.00301 -0.00005 17 9 9 7 6.20591 0.17433 0.00314 17 9 9 8 -0.91192 -0.02535 -0.00046 17 9 9 9 0.18834 0.00511 0.00009 17 10 1 1 -70.87271 -5.17968 -0.09316 17 10 2 2 18.53475 1.10197 0.01982 17 10 3 3 24.94170 1.47344 0.02650 17 10 4 4 -5.45270 -0.31761 -0.00571 17 10 5 5 -17.98009 -1.03097 -0.01854 17 10 6 6 1.30832 0.06652 0.00120 17 10 7 7 -8.95233 -0.25761 -0.00463 17 10 8 8 -0.82573 -0.02327 -0.00042 17 10 9 9 8.62183 0.23123 0.00416 17 10 10 1 6.13549 0.26863 0.00483 17 10 10 2 1.66977 0.06594 0.00119 17 10 10 3 0.60817 0.02394 0.00043 17 10 10 4 0.41413 0.01619 0.00029 17 10 10 5 7.02134 0.27230 0.00490 17 10 10 6 -0.31148 -0.01138 -0.00020 17 10 10 7 -8.15506 -0.22404 -0.00403 17 10 10 8 3.94671 0.10729 0.00193 17 10 10 9 -0.89156 -0.02365 -0.00043 17 10 10 10 16.26875 0.42672 0.00768 17 11 1 1 34.29382 2.44627 0.04400 17 11 2 2 9.42108 0.54670 0.00983 17 11 3 3 -10.33546 -0.59594 -0.01072 17 11 4 4 72.84729 4.14154 0.07449 17 11 5 5 -70.35559 -3.93747 -0.07082 17 11 6 6 -4.46776 -0.22173 -0.00399 17 11 7 7 13.04006 0.36624 0.00659 17 11 8 8 -3.91177 -0.10758 -0.00193 17 11 9 9 9.68335 0.25348 0.00456 17 11 10 10 -2.23960 -0.05734 -0.00103 17 11 11 1 1.36756 0.05704 0.00103 17 11 11 2 6.35089 0.23892 0.00430 17 11 11 3 0.65745 0.02465 0.00044 17 11 11 4 3.25273 0.12112 0.00218 17 11 11 5 5.08112 0.18772 0.00338 17 11 11 6 -0.14080 -0.00490 -0.00009 17 11 11 7 0.52101 0.01364 0.00025 17 11 11 8 5.02548 0.13015 0.00234 17 11 11 9 -0.82360 -0.02081 -0.00037 17 11 11 10 11.87284 0.29667 0.00534 17 11 11 11 -6.83702 -0.16674 -0.00300 17 12 1 1 -11.83449 -0.82980 -0.01493 17 12 2 2 -46.02126 -2.62509 -0.04722 17 12 3 3 -46.35627 -2.62734 -0.04726 17 12 4 4 9.69470 0.54178 0.00974 17 12 5 5 1.46545 0.08062 0.00145 17 12 6 6 44.55845 2.17367 0.03910 17 12 7 7 -5.31442 -0.14672 -0.00264 17 12 8 8 3.80505 0.10286 0.00185 17 12 9 9 1.08269 0.02786 0.00050 17 12 10 10 4.19940 0.10568 0.00190 17 12 11 11 -5.55773 -0.13324 -0.00240 17 12 12 1 0.22129 0.00892 0.00016 17 12 12 2 2.71908 0.09884 0.00178 17 12 12 3 -1.80412 -0.06537 -0.00118 17 12 12 4 0.65434 0.02354 0.00042 17 12 12 5 -0.20593 -0.00735 -0.00013 17 12 12 6 1.89817 0.06381 0.00115 17 12 12 7 -0.76978 -0.01947 -0.00035 17 12 12 8 -2.17961 -0.05454 -0.00098 17 12 12 9 -11.90770 -0.29070 -0.00523 17 12 12 10 -11.24352 -0.27146 -0.00488 17 12 12 11 -24.68224 -0.58163 -0.01046 17 12 12 12 62.04442 1.43714 0.02585 17 13 1 1 -65.83148 -4.40704 -0.07927 17 13 2 2 42.87791 2.33511 0.04200 17 13 3 3 32.13166 1.73872 0.03127 17 13 4 4 78.22705 4.17379 0.07507 17 13 5 5 10.97877 0.57663 0.01037 17 13 6 6 -74.76359 -3.48210 -0.06263 17 13 7 7 3.62725 0.09561 0.00172 17 13 8 8 -4.12036 -0.10634 -0.00191 17 13 9 9 -0.45018 -0.01106 -0.00020 17 13 10 10 12.27538 0.29493 0.00530 17 13 11 11 -20.53613 -0.47003 -0.00845 17 13 12 12 -36.77153 -0.81320 -0.01463 17 13 13 1 1.16970 0.04297 0.00077 17 13 13 2 0.49935 0.01655 0.00030 17 13 13 3 1.78199 0.05886 0.00106 17 13 13 5 0.52138 0.01697 0.00031 17 13 13 6 -0.09231 -0.00283 -0.00005 17 13 13 7 2.96308 0.06830 0.00123 17 13 13 8 2.73622 0.06241 0.00112 17 13 13 9 -6.89801 -0.15350 -0.00276 17 13 13 10 16.37727 0.36042 0.00648 17 13 13 11 -24.41799 -0.52450 -0.00943 17 13 13 12 -3.08987 -0.06524 -0.00117 17 13 13 13 -9.73413 -0.19623 -0.00353 17 14 1 1 38.75670 2.51137 0.04517 17 14 2 2 31.57639 1.66451 0.02994 17 14 3 3 40.06418 2.09847 0.03774 17 14 4 4 9.85565 0.50899 0.00915 17 14 5 5 55.27087 2.80990 0.05054 17 14 6 6 -120.53383 -5.43389 -0.09774 17 14 7 7 -24.35383 -0.62134 -0.01118 17 14 8 8 1.73465 0.04333 0.00078 17 14 9 9 -11.24584 -0.26741 -0.00481 17 14 10 10 -14.14768 -0.32902 -0.00592 17 14 11 11 -6.76436 -0.14986 -0.00270 17 14 12 12 -10.19211 -0.21817 -0.00392 17 14 13 13 -16.50688 -0.32209 -0.00579 17 14 14 1 -0.31464 -0.01083 -0.00019 17 14 14 2 1.79836 0.05583 0.00100 17 14 14 3 2.50819 0.07761 0.00140 17 14 14 4 -0.27451 -0.00843 -0.00015 17 14 14 5 3.84404 0.11719 0.00211 17 14 14 6 -1.24500 -0.03574 -0.00064 17 14 14 7 4.02881 0.08701 0.00156 17 14 14 9 -0.54410 -0.01134 -0.00020 17 14 14 10 0.17622 0.00363 0.00007 17 14 14 11 -3.85108 -0.07750 -0.00139 17 14 14 12 -3.14700 -0.06225 -0.00112 17 14 14 13 10.73816 0.20281 0.00365 17 14 14 14 -4.22241 -0.07719 -0.00139 17 15 1 1 -6.87515 -0.43883 -0.00789 17 15 2 2 14.74977 0.76587 0.01378 17 15 3 3 17.55111 0.90552 0.01629 17 15 4 4 1.91401 0.09737 0.00175 17 15 5 5 6.41523 0.32126 0.00578 17 15 6 6 -10.10506 -0.44873 -0.00807 17 15 7 7 -4.06881 -0.10225 -0.00184 17 15 9 9 -1.39595 -0.03270 -0.00059 17 15 10 10 -0.87525 -0.02005 -0.00036 17 15 11 11 -1.85690 -0.04052 -0.00073 17 15 12 12 -9.29263 -0.19594 -0.00352 17 15 13 13 -0.63617 -0.01223 -0.00022 17 15 14 14 0.44470 0.00801 0.00014 17 15 15 1 -0.37456 -0.01251 -0.00022 17 15 15 2 0.76405 0.02301 0.00041 17 15 15 3 0.65919 0.01979 0.00036 17 15 15 4 -0.71567 -0.02134 -0.00038 17 15 15 5 -0.10091 -0.00298 -0.00005 17 15 15 6 0.14193 0.00395 0.00007 17 15 15 7 1.75520 0.03678 0.00066 17 15 15 8 -1.45051 -0.03008 -0.00054 17 15 15 9 -0.66665 -0.01349 -0.00024 17 15 15 10 -1.12529 -0.02251 -0.00040 17 15 15 12 0.99049 0.01901 0.00034 17 15 15 13 2.04235 0.03743 0.00067 17 15 15 14 -5.62144 -0.09971 -0.00179 17 15 15 15 -1.26683 -0.02213 -0.00040 17 16 1 1 -58.39838 -3.65332 -0.06571 17 16 2 2 -18.17261 -0.92484 -0.01663 17 16 3 3 -21.59533 -1.09202 -0.01964 17 16 4 4 -12.66724 -0.63158 -0.01136 17 16 5 5 -43.70568 -2.14514 -0.03858 17 16 6 6 38.40584 1.67156 0.03007 17 16 7 7 17.09690 0.42111 0.00757 17 16 8 8 -1.28172 -0.03091 -0.00056 17 16 9 9 8.88701 0.20402 0.00367 17 16 10 10 17.01812 0.38209 0.00687 17 16 11 11 9.30725 0.19907 0.00358 17 16 12 12 2.88455 0.05961 0.00107 17 16 13 13 20.79603 0.39176 0.00705 17 16 14 14 8.45663 0.14926 0.00268 17 16 15 15 -6.60020 -0.11303 -0.00203 17 16 16 1 -0.30317 -0.00973 -0.00017 17 16 16 2 1.84975 0.05352 0.00096 17 16 16 3 2.36635 0.06825 0.00123 17 16 16 4 -0.99982 -0.02863 -0.00052 17 16 16 5 -0.49808 -0.01415 -0.00025 17 16 16 6 -0.16188 -0.00433 -0.00008 17 16 16 7 -3.58456 -0.07216 -0.00130 17 16 16 8 -0.42509 -0.00847 -0.00015 17 16 16 9 -7.11004 -0.13817 -0.00249 17 16 16 10 9.77445 0.18785 0.00338 17 16 16 11 -7.54985 -0.14162 -0.00255 17 16 16 12 2.65763 0.04900 0.00088 17 16 16 13 12.13895 0.21369 0.00384 17 16 16 14 -12.72892 -0.21690 -0.00390 17 16 16 15 3.15761 0.05300 0.00095 17 16 16 16 7.82190 0.12868 0.00231 17 17 1 1 -19.11987 -1.11291 -0.02002 17 17 2 1 -0.68791 -0.03611 -0.00065 17 17 2 2 -79.59914 -3.76916 -0.06779 17 17 3 1 -0.82656 -0.04326 -0.00078 17 17 3 2 -8.36384 -0.39478 -0.00710 17 17 3 3 -86.58119 -4.07364 -0.07327 17 17 4 1 0.20050 0.01042 0.00019 17 17 4 2 17.01751 0.79760 0.01435 17 17 4 3 -8.32477 -0.38893 -0.00700 17 17 4 4 -51.92569 -2.40890 -0.04333 17 17 5 1 -0.10071 -0.00519 -0.00009 17 17 5 2 -3.04798 -0.14174 -0.00255 17 17 5 3 -1.54918 -0.07181 -0.00129 17 17 5 4 -0.14845 -0.00683 -0.00012 17 17 5 5 -103.71178 -4.73626 -0.08519 17 17 6 2 -0.70997 -0.03109 -0.00056 17 17 6 3 0.68674 0.02998 0.00054 17 17 6 4 -0.73049 -0.03166 -0.00057 17 17 6 5 -0.49955 -0.02148 -0.00039 17 17 6 6 -228.79304 -9.26526 -0.16665 17 17 7 1 0.28197 0.01030 0.00019 17 17 7 2 2.95274 0.09727 0.00175 17 17 7 3 4.06791 0.13358 0.00240 17 17 7 4 0.61013 0.01989 0.00036 17 17 7 5 -6.85884 -0.22189 -0.00399 17 17 7 6 0.06973 0.00212 0.00004 17 17 7 7 34.59491 0.79284 0.01426 17 17 8 1 -0.14903 -0.00539 -0.00010 17 17 8 2 -0.30972 -0.01010 -0.00018 17 17 8 3 -1.40125 -0.04553 -0.00082 17 17 8 4 3.13092 0.10102 0.00182 17 17 8 5 2.22371 0.07119 0.00128 17 17 8 6 -0.87792 -0.02647 -0.00048 17 17 8 7 -9.37704 -0.21265 -0.00382 17 17 8 8 11.49530 0.25796 0.00464 17 17 9 2 -0.15384 -0.00489 -0.00009 17 17 9 3 0.70005 0.02219 0.00040 17 17 9 5 2.82819 0.08833 0.00159 17 17 9 6 0.63505 0.01868 0.00034 17 17 9 7 -9.33597 -0.20656 -0.00372 17 17 9 8 5.31931 0.11646 0.00209 17 17 9 9 19.46478 0.41576 0.00748 17 17 10 1 0.27406 0.00956 0.00017 17 17 10 2 -0.20622 -0.00649 -0.00012 17 17 10 3 0.15074 0.00473 0.00009 17 17 10 4 0.39735 0.01237 0.00022 17 17 10 5 3.44646 0.10645 0.00191 17 17 10 6 1.34156 0.03902 0.00070 17 17 10 7 -4.83698 -0.10584 -0.00190 17 17 10 8 3.58973 0.07772 0.00140 17 17 10 9 4.54862 0.09608 0.00173 17 17 10 10 14.52751 0.30348 0.00546 17 17 11 2 1.28246 0.03937 0.00071 17 17 11 3 3.36286 0.10290 0.00185 17 17 11 4 -0.10504 -0.00319 -0.00006 17 17 11 5 5.47011 0.16491 0.00297 17 17 11 6 0.55200 0.01567 0.00028 17 17 11 7 -1.10480 -0.02359 -0.00042 17 17 11 9 2.65321 0.05470 0.00098 17 17 11 10 2.39385 0.04881 0.00088 17 17 11 11 24.33802 0.48435 0.00871 17 17 12 1 0.14187 0.00475 0.00009 17 17 12 2 0.76818 0.02318 0.00042 17 17 12 3 -1.75268 -0.05272 -0.00095 17 17 12 4 -0.76804 -0.02294 -0.00041 17 17 12 5 -0.47852 -0.01418 -0.00026 17 17 12 6 -0.99129 -0.02766 -0.00050 17 17 12 7 -3.49187 -0.07330 -0.00132 17 17 12 8 -4.83866 -0.10051 -0.00181 17 17 12 9 -4.36988 -0.08856 -0.00159 17 17 12 10 -4.99634 -0.10014 -0.00180 17 17 12 11 -5.32343 -0.10414 -0.00187 17 17 12 12 46.83125 0.90050 0.01620 17 17 13 1 -0.49191 -0.01571 -0.00028 17 17 13 3 -0.32928 -0.00946 -0.00017 17 17 13 4 0.60786 0.01733 0.00031 17 17 13 5 -1.09364 -0.03094 -0.00056 17 17 13 6 -1.56628 -0.04173 -0.00075 17 17 13 7 0.44041 0.00883 0.00016 17 17 13 8 -1.74454 -0.03460 -0.00062 17 17 13 9 0.83807 0.01622 0.00029 17 17 13 10 0.94266 0.01804 0.00032 17 17 13 11 4.28208 0.07997 0.00144 17 17 13 12 -9.50480 -0.17449 -0.00314 17 17 13 13 31.86183 0.55846 0.01004 17 17 14 1 0.48269 0.01492 0.00027 17 17 14 2 -0.86184 -0.02403 -0.00043 17 17 14 3 -4.00286 -0.11127 -0.00200 17 17 14 4 -0.48081 -0.01327 -0.00024 17 17 14 5 -4.86025 -0.13310 -0.00239 17 17 14 6 -2.49995 -0.06447 -0.00116 17 17 14 7 -1.83559 -0.03561 -0.00064 17 17 14 8 -1.54594 -0.02968 -0.00053 17 17 14 9 -0.30467 -0.00571 -0.00010 17 17 14 10 1.34262 0.02487 0.00045 17 17 14 11 -1.67005 -0.03019 -0.00054 17 17 14 12 -5.85829 -0.10410 -0.00187 17 17 14 13 10.05309 0.17056 0.00307 17 17 14 14 33.68088 0.55311 0.00995 17 17 15 1 0.13969 0.00425 0.00008 17 17 15 2 -0.30046 -0.00825 -0.00015 17 17 15 3 0.57866 0.01584 0.00028 17 17 15 4 0.35528 0.00966 0.00017 17 17 15 5 -1.93665 -0.05224 -0.00094 17 17 15 6 -0.14360 -0.00365 -0.00007 17 17 15 7 -0.84600 -0.01617 -0.00029 17 17 15 8 1.67648 0.03170 0.00057 17 17 15 9 1.48337 0.02737 0.00049 17 17 15 10 2.10626 0.03843 0.00069 17 17 15 11 -0.53046 -0.00945 -0.00017 17 17 15 12 -5.98729 -0.10480 -0.00188 17 17 15 13 2.51932 0.04210 0.00076 17 17 15 14 2.47474 0.04003 0.00072 17 17 15 15 2.19490 0.03497 0.00063 17 17 16 1 -0.57233 -0.01708 -0.00031 17 17 16 2 1.84379 0.04964 0.00089 17 17 16 3 2.03180 0.05453 0.00098 17 17 16 4 -1.13632 -0.03028 -0.00054 17 17 16 5 -0.22558 -0.00596 -0.00011 17 17 16 6 0.67209 0.01673 0.00030 17 17 16 7 -2.60564 -0.04880 -0.00088 17 17 16 8 2.35895 0.04372 0.00079 17 17 16 10 1.61566 0.02889 0.00052 17 17 16 11 0.93726 0.01636 0.00029 17 17 16 12 -0.35174 -0.00603 -0.00011 17 17 16 13 -1.59538 -0.02613 -0.00047 17 17 16 14 -18.62148 -0.29523 -0.00531 17 17 16 15 -2.82414 -0.04410 -0.00079 17 17 16 16 12.61147 0.19304 0.00347 17 17 17 1 -0.27470 -0.00763 -0.00014 17 17 17 2 3.45499 0.08654 0.00156 17 17 17 3 1.47513 0.03683 0.00066 17 17 17 4 -1.54857 -0.03839 -0.00069 17 17 17 5 2.98423 0.07341 0.00132 17 17 17 6 -1.42001 -0.03289 -0.00059 17 17 17 7 -0.14761 -0.00257 -0.00005 17 17 17 8 -0.61047 -0.01053 -0.00019 17 17 17 9 2.40314 0.04043 0.00073 17 17 17 10 -0.94335 -0.01570 -0.00028 17 17 17 11 4.14037 0.06724 0.00121 17 17 17 12 -2.33681 -0.03730 -0.00067 17 17 17 13 11.47078 0.17482 0.00314 17 17 17 14 26.20771 0.38660 0.00695 17 17 17 15 -1.33531 -0.01940 -0.00035 17 17 17 16 -3.17402 -0.04520 -0.00081 17 17 17 17 131.16260 1.73804 0.03126 18 1 1 1 0.23501 0.02671 0.00048 18 2 1 1 0.06727 0.00690 0.00012 18 2 2 1 0.14241 0.01317 0.00024 18 2 2 2 18.06053 1.50637 0.02709 18 3 2 2 -8.01556 -0.66642 -0.01199 18 3 3 1 0.13861 0.01274 0.00023 18 3 3 2 11.30737 0.93710 0.01685 18 3 3 3 -4.51177 -0.37272 -0.00670 18 4 1 1 -0.02508 -0.00255 -0.00005 18 4 2 2 5.90126 0.48719 0.00876 18 4 3 3 5.58907 0.45847 0.00825 18 4 4 2 -5.07426 -0.41464 -0.00746 18 4 4 3 3.71341 0.30247 0.00544 18 4 4 4 -6.46765 -0.52312 -0.00941 18 5 2 2 4.85486 0.39766 0.00715 18 5 3 3 6.71160 0.54624 0.00982 18 5 4 4 0.63089 0.05063 0.00091 18 5 5 1 0.56715 0.05058 0.00091 18 5 5 2 2.52758 0.20332 0.00366 18 5 5 3 3.76441 0.30184 0.00543 18 5 5 4 -0.06471 -0.00515 -0.00009 18 5 5 5 -9.30541 -0.73509 -0.01322 18 6 2 2 -0.13525 -0.01043 -0.00019 18 6 3 3 -0.11265 -0.00863 -0.00016 18 6 4 4 0.45287 0.03422 0.00062 18 6 5 5 -0.17199 -0.01279 -0.00023 18 6 6 2 -0.13308 -0.00949 -0.00017 18 6 6 3 0.16509 0.01174 0.00021 18 6 6 4 0.32348 0.02284 0.00041 18 6 6 5 -0.07579 -0.00531 -0.00010 18 6 6 6 -3.49571 -0.23060 -0.00415 18 7 1 1 -0.47255 -0.03371 -0.00061 18 7 2 2 -34.08134 -1.97758 -0.03557 18 7 3 3 -56.44779 -3.25452 -0.05854 18 7 4 4 -22.14198 -1.25874 -0.02264 18 7 5 5 112.44155 6.29238 0.11318 18 7 6 6 0.23447 0.01164 0.00021 18 7 7 1 -0.34279 -0.01534 -0.00028 18 7 7 2 -11.32766 -0.45727 -0.00822 18 7 7 3 -9.19684 -0.37007 -0.00666 18 7 7 4 1.19534 0.04776 0.00086 18 7 7 5 -10.58926 -0.41979 -0.00755 18 7 7 6 0.13601 0.00508 0.00009 18 7 7 7 3.34615 0.09397 0.00169 18 8 1 1 -0.75216 -0.05309 -0.00095 18 8 2 2 57.46954 3.29981 0.05935 18 8 3 3 84.96135 4.84724 0.08718 18 8 4 4 -85.62028 -4.81646 -0.08663 18 8 5 5 -28.44980 -1.57544 -0.02834 18 8 6 6 0.08066 0.00396 0.00007 18 8 7 7 -2.06896 -0.05750 -0.00103 18 8 8 1 -0.06613 -0.00290 -0.00005 18 8 8 2 -20.16796 -0.79719 -0.01434 18 8 8 3 14.82327 0.58406 0.01051 18 8 8 4 -4.15272 -0.16247 -0.00292 18 8 8 5 1.18239 0.04590 0.00083 18 8 8 6 0.76095 0.02782 0.00050 18 8 8 7 0.44261 0.01217 0.00022 18 8 8 8 -2.90028 -0.07892 -0.00142 18 9 1 1 9.44059 0.65008 0.01169 18 9 2 2 20.09235 1.12554 0.02024 18 9 3 3 30.84492 1.71687 0.03088 18 9 4 4 8.94720 0.49104 0.00883 18 9 5 5 -44.36946 -2.39710 -0.04312 18 9 6 6 0.45576 0.02183 0.00039 18 9 7 7 2.88372 0.07818 0.00141 18 9 8 8 -0.09221 -0.00245 -0.00004 18 9 9 1 -0.15683 -0.00654 -0.00012 18 9 9 2 -0.15801 -0.00595 -0.00011 18 9 9 3 1.68771 0.06330 0.00114 18 9 9 4 -0.61571 -0.02293 -0.00041 18 9 9 5 -0.65432 -0.02418 -0.00043 18 9 9 6 0.09114 0.00317 0.00006 18 9 9 7 4.72033 0.12355 0.00222 18 9 9 8 -3.11795 -0.08076 -0.00145 18 9 9 9 -11.33394 -0.28640 -0.00515 18 10 1 1 -16.00905 -1.09021 -0.01961 18 10 2 2 8.09448 0.44843 0.00807 18 10 3 3 8.60737 0.47380 0.00852 18 10 4 4 16.51355 0.89628 0.01612 18 10 5 5 -8.75859 -0.46796 -0.00842 18 10 6 6 -0.33921 -0.01607 -0.00029 18 10 7 7 -9.81197 -0.26308 -0.00473 18 10 8 8 -1.32241 -0.03472 -0.00062 18 10 9 9 3.94023 0.09847 0.00177 18 10 10 1 1.46107 0.05961 0.00107 18 10 10 2 0.19001 0.00699 0.00013 18 10 10 3 1.03820 0.03808 0.00068 18 10 10 4 -0.57793 -0.02105 -0.00038 18 10 10 5 5.66700 0.20478 0.00368 18 10 10 6 0.18498 0.00629 0.00011 18 10 10 7 -7.84070 -0.20072 -0.00361 18 10 10 8 2.68053 0.06790 0.00122 18 10 10 9 3.56459 0.08809 0.00158 18 10 10 10 3.14826 0.07695 0.00138 18 11 1 1 7.25729 0.48237 0.00868 18 11 2 2 6.15328 0.33272 0.00598 18 11 3 3 -11.74657 -0.63110 -0.01135 18 11 4 4 44.37460 2.35073 0.04228 18 11 5 5 -60.57956 -3.15911 -0.05682 18 11 6 6 1.18023 0.05458 0.00098 18 11 7 7 11.31768 0.29618 0.00533 18 11 8 8 -21.43151 -0.54919 -0.00988 18 11 9 9 17.12385 0.41767 0.00751 18 11 10 10 4.24521 0.10127 0.00182 18 11 11 1 -0.09799 -0.00381 -0.00007 18 11 11 2 9.46674 0.33185 0.00597 18 11 11 3 -1.07412 -0.03753 -0.00068 18 11 11 4 5.39649 0.18724 0.00337 18 11 11 5 3.91978 0.13494 0.00243 18 11 11 6 0.08666 0.00281 0.00005 18 11 11 7 1.93088 0.04709 0.00085 18 11 11 8 3.59893 0.08685 0.00156 18 11 11 9 -5.23319 -0.12321 -0.00222 18 11 11 10 5.25190 0.12228 0.00220 18 11 11 11 1.86551 0.04239 0.00076 18 12 1 1 -2.82073 -0.18429 -0.00331 18 12 2 2 4.25985 0.22641 0.00407 18 12 3 3 12.56706 0.66368 0.01194 18 12 4 4 -14.08377 -0.73337 -0.01319 18 12 5 5 5.69117 0.29173 0.00525 18 12 6 6 -10.82790 -0.49218 -0.00885 18 12 7 7 -5.51036 -0.14175 -0.00255 18 12 8 8 1.29577 0.03264 0.00059 18 12 9 9 -4.32999 -0.10381 -0.00187 18 12 10 10 0.82773 0.01941 0.00035 18 12 11 11 1.63106 0.03643 0.00066 18 12 12 1 0.17840 0.00670 0.00012 18 12 12 2 -0.93377 -0.03163 -0.00057 18 12 12 3 0.57121 0.01928 0.00035 18 12 12 4 -1.60738 -0.05389 -0.00097 18 12 12 5 0.10509 0.00350 0.00006 18 12 12 6 0.23152 0.00725 0.00013 18 12 12 7 -4.08861 -0.09634 -0.00173 18 12 12 8 -20.23479 -0.47180 -0.00849 18 12 12 9 -2.60403 -0.05924 -0.00107 18 12 12 10 -2.31526 -0.05209 -0.00094 18 12 12 11 -10.02252 -0.22007 -0.00396 18 12 12 12 7.53514 0.16263 0.00293 18 13 1 1 -14.60066 -0.91076 -0.01638 18 13 2 2 -1.22078 -0.06195 -0.00111 18 13 3 3 9.35704 0.47180 0.00849 18 13 4 4 -30.05001 -1.49396 -0.02687 18 13 5 5 7.31105 0.35780 0.00644 18 13 6 6 17.48453 0.75880 0.01365 18 13 7 7 2.13877 0.05253 0.00094 18 13 8 8 3.86113 0.09286 0.00167 18 13 9 9 -9.43542 -0.21598 -0.00388 18 13 10 10 4.10374 0.09187 0.00165 18 13 11 11 -11.57390 -0.24684 -0.00444 18 13 12 12 3.13491 0.06460 0.00116 18 13 13 1 -0.44040 -0.01507 -0.00027 18 13 13 2 4.08261 0.12604 0.00227 18 13 13 3 -1.21844 -0.03750 -0.00067 18 13 13 4 6.96090 0.21272 0.00383 18 13 13 5 0.17087 0.00518 0.00009 18 13 13 6 1.17436 0.03353 0.00060 18 13 13 7 4.29995 0.09236 0.00166 18 13 13 8 10.07719 0.21418 0.00385 18 13 13 9 -8.41829 -0.17456 -0.00314 18 13 13 10 -0.11334 -0.00232 -0.00004 18 13 13 11 4.68181 0.09371 0.00169 18 13 13 12 2.92816 0.05761 0.00104 18 13 13 13 12.74144 0.23933 0.00430 18 14 1 1 8.50660 0.51362 0.00924 18 14 2 2 -25.17950 -1.23678 -0.02225 18 14 3 3 -4.61628 -0.22530 -0.00405 18 14 4 4 -83.22535 -4.00498 -0.07204 18 14 5 5 50.83513 2.40812 0.04331 18 14 6 6 28.38673 1.19244 0.02145 18 14 7 7 -20.93089 -0.49758 -0.00895 18 14 8 8 31.34316 0.72961 0.01312 18 14 9 9 -3.62853 -0.08040 -0.00145 18 14 10 10 -5.27857 -0.11439 -0.00206 18 14 11 11 3.48548 0.07195 0.00129 18 14 12 12 12.37995 0.24693 0.00444 18 14 13 13 6.83138 0.12421 0.00223 18 14 14 1 -0.74473 -0.02388 -0.00043 18 14 14 2 4.87377 0.14098 0.00254 18 14 14 3 -1.39603 -0.04025 -0.00072 18 14 14 4 1.05089 0.03009 0.00054 18 14 14 5 2.21764 0.06300 0.00113 18 14 14 6 2.35361 0.06296 0.00113 18 14 14 7 4.43315 0.08921 0.00160 18 14 14 8 2.98805 0.05950 0.00107 18 14 14 9 -0.35778 -0.00695 -0.00013 18 14 14 10 -5.11140 -0.09820 -0.00177 18 14 14 11 0.30525 0.00572 0.00010 18 14 14 12 0.45887 0.00846 0.00015 18 14 14 13 8.80390 0.15494 0.00279 18 14 14 14 -1.01558 -0.01730 -0.00031 18 15 1 1 -1.47843 -0.08793 -0.00158 18 15 2 2 3.19069 0.15437 0.00278 18 15 3 3 7.03117 0.33802 0.00608 18 15 4 4 -10.16287 -0.48174 -0.00866 18 15 5 5 5.30719 0.24764 0.00445 18 15 6 6 2.39637 0.09916 0.00178 18 15 7 7 -4.08665 -0.09570 -0.00172 18 15 8 8 1.41913 0.03254 0.00059 18 15 9 9 0.11921 0.00260 0.00005 18 15 10 10 -0.12281 -0.00262 -0.00005 18 15 11 11 0.64739 0.01316 0.00024 18 15 12 12 1.03947 0.02042 0.00037 18 15 13 13 1.31541 0.02356 0.00042 18 15 14 14 -1.39637 -0.02343 -0.00042 18 15 15 1 -0.16090 -0.00501 -0.00009 18 15 15 2 0.24364 0.00684 0.00012 18 15 15 3 -0.63601 -0.01779 -0.00032 18 15 15 4 0.51432 0.01429 0.00026 18 15 15 5 0.75129 0.02071 0.00037 18 15 15 7 -0.21042 -0.00411 -0.00007 18 15 15 8 -0.79105 -0.01528 -0.00027 18 15 15 9 -0.43446 -0.00819 -0.00015 18 15 15 10 -2.73570 -0.05100 -0.00092 18 15 15 11 0.14751 0.00268 0.00005 18 15 15 12 0.16431 0.00294 0.00005 18 15 15 13 0.83497 0.01426 0.00026 18 15 15 14 1.22531 0.02025 0.00036 18 15 15 15 3.36681 0.05481 0.00099 18 16 1 1 -12.86581 -0.74997 -0.01349 18 16 2 2 14.53263 0.68915 0.01240 18 16 3 3 2.75314 0.12972 0.00233 18 16 4 4 46.41128 2.15621 0.03878 18 16 5 5 -41.41950 -1.89428 -0.03407 18 16 6 6 -8.87947 -0.36011 -0.00648 18 16 7 7 16.13058 0.37021 0.00666 18 16 8 8 -16.22831 -0.36471 -0.00656 18 16 9 9 4.53364 0.09698 0.00174 18 16 10 10 4.81386 0.10071 0.00181 18 16 11 11 -0.55255 -0.01101 -0.00020 18 16 12 12 -9.01411 -0.17358 -0.00312 18 16 13 13 -2.65337 -0.04658 -0.00084 18 16 14 14 4.50169 0.07403 0.00133 18 16 15 15 4.98708 0.07958 0.00143 18 16 16 1 -0.23632 -0.00706 -0.00013 18 16 16 2 1.48602 0.04006 0.00072 18 16 16 3 0.78977 0.02123 0.00038 18 16 16 4 0.81934 0.02186 0.00039 18 16 16 5 0.47113 0.01247 0.00022 18 16 16 6 0.28977 0.00722 0.00013 18 16 16 7 -4.52778 -0.08493 -0.00153 18 16 16 8 0.18787 0.00349 0.00006 18 16 16 9 -0.43175 -0.00782 -0.00014 18 16 16 10 0.74919 0.01342 0.00024 18 16 16 11 0.12252 0.00214 0.00004 18 16 16 12 0.61474 0.01056 0.00019 18 16 16 13 6.33775 0.10396 0.00187 18 16 16 14 0.54025 0.00858 0.00015 18 16 16 15 -1.83147 -0.02864 -0.00052 18 16 16 16 7.87318 0.12068 0.00217 18 17 1 1 -4.72057 -0.25603 -0.00461 18 17 2 2 -52.25222 -2.30548 -0.04147 18 17 3 3 -64.73186 -2.83790 -0.05104 18 17 4 4 -18.47046 -0.79843 -0.01436 18 17 5 5 -92.90077 -3.95318 -0.07110 18 17 6 6 54.79519 2.06765 0.03719 18 17 7 7 35.02245 0.74789 0.01345 18 17 8 8 15.87833 0.33202 0.00597 18 17 9 9 17.35531 0.34542 0.00621 18 17 10 10 8.36039 0.16274 0.00293 18 17 11 11 19.93024 0.36958 0.00665 18 17 12 12 5.83785 0.10460 0.00188 18 17 13 13 2.20200 0.03596 0.00065 18 17 14 14 3.27591 0.05013 0.00090 18 17 15 15 2.14178 0.03180 0.00057 18 17 16 16 4.32036 0.06162 0.00111 18 17 17 1 -0.19493 -0.00504 -0.00009 18 17 17 2 1.05302 0.02458 0.00044 18 17 17 3 2.82544 0.06574 0.00118 18 17 17 4 -0.25701 -0.00594 -0.00011 18 17 17 5 2.69832 0.06185 0.00111 18 17 17 6 3.90534 0.08430 0.00152 18 17 17 8 -4.26468 -0.06853 -0.00123 18 17 17 9 0.84242 0.01321 0.00024 18 17 17 10 -1.03722 -0.01608 -0.00029 18 17 17 11 8.89664 0.13462 0.00242 18 17 17 12 6.21809 0.09249 0.00166 18 17 17 13 -11.45210 -0.16263 -0.00293 18 17 17 14 -19.44317 -0.26725 -0.00481 18 17 17 15 -2.98794 -0.04046 -0.00073 18 17 17 16 10.56879 0.14025 0.00252 18 17 17 17 7.10970 0.08779 0.00158 18 18 1 1 -2.30163 -0.11632 -0.00209 18 18 2 1 -0.89596 -0.04084 -0.00073 18 18 2 2 -146.20135 -6.01075 -0.10811 18 18 3 1 -1.24852 -0.05673 -0.00102 18 18 3 2 39.95435 1.63739 0.02945 18 18 3 3 -139.37322 -5.69349 -0.10241 18 18 4 1 0.33644 0.01518 0.00027 18 18 4 2 7.36854 0.29985 0.00539 18 18 4 3 -15.00961 -0.60885 -0.01095 18 18 4 4 -163.59102 -6.58927 -0.11852 18 18 5 2 8.87745 0.35843 0.00645 18 18 5 3 -3.88708 -0.15644 -0.00281 18 18 5 4 -3.81751 -0.15256 -0.00274 18 18 5 5 -86.40176 -3.42587 -0.06162 18 18 6 2 2.30044 0.08746 0.00157 18 18 6 3 -2.28537 -0.08661 -0.00156 18 18 6 4 -1.08073 -0.04067 -0.00073 18 18 6 5 -0.40000 -0.01494 -0.00027 18 18 6 6 -14.19271 -0.49902 -0.00898 18 18 7 1 0.08597 0.00273 0.00005 18 18 7 2 1.45076 0.04149 0.00075 18 18 7 3 2.36557 0.06744 0.00121 18 18 7 4 2.63136 0.07449 0.00134 18 18 7 5 -4.38540 -0.12318 -0.00222 18 18 7 6 -0.20713 -0.00548 -0.00010 18 18 7 7 37.83465 0.75284 0.01354 18 18 8 1 -0.13296 -0.00417 -0.00008 18 18 8 2 0.27669 0.00783 0.00014 18 18 8 3 0.08442 0.00238 0.00004 18 18 8 4 11.73075 0.32863 0.00591 18 18 8 5 1.34416 0.03736 0.00067 18 18 8 6 -0.98489 -0.02578 -0.00046 18 18 8 7 5.69288 0.11209 0.00202 18 18 8 8 81.99429 1.59758 0.02873 18 18 9 1 0.37195 0.01139 0.00020 18 18 9 2 -0.62599 -0.01729 -0.00031 18 18 9 3 0.49300 0.01357 0.00024 18 18 9 4 -0.51481 -0.01407 -0.00025 18 18 9 5 1.32731 0.03599 0.00065 18 18 9 6 0.13960 0.00356 0.00006 18 18 9 7 -13.92742 -0.26754 -0.00481 18 18 9 8 2.26448 0.04305 0.00077 18 18 9 9 20.34071 0.37723 0.00678 18 18 10 1 -0.42051 -0.01273 -0.00023 18 18 10 2 0.20832 0.00569 0.00010 18 18 10 3 0.39611 0.01078 0.00019 18 18 10 4 -0.33884 -0.00916 -0.00016 18 18 10 5 1.21272 0.03252 0.00058 18 18 10 6 0.32442 0.00819 0.00015 18 18 10 7 -5.01569 -0.09529 -0.00171 18 18 10 8 -4.31509 -0.08112 -0.00146 18 18 10 9 6.93073 0.12711 0.00229 18 18 10 10 9.14636 0.16590 0.00298 18 18 11 1 0.30232 0.00893 0.00016 18 18 11 2 -2.09868 -0.05594 -0.00101 18 18 11 3 5.61711 0.14923 0.00268 18 18 11 5 2.74202 0.07177 0.00129 18 18 11 7 6.15668 0.11416 0.00205 18 18 11 8 8.97709 0.16471 0.00296 18 18 11 9 -4.68924 -0.08394 -0.00151 18 18 11 10 0.71228 0.01261 0.00023 18 18 11 11 28.50450 0.49252 0.00886 18 18 12 1 0.10075 0.00293 0.00005 18 18 12 2 1.87302 0.04907 0.00088 18 18 12 3 -1.95903 -0.05116 -0.00092 18 18 12 4 -1.55889 -0.04042 -0.00073 18 18 12 5 -0.23346 -0.00601 -0.00011 18 18 12 6 0.10680 0.00259 0.00005 18 18 12 7 -3.57194 -0.06510 -0.00117 18 18 12 8 -0.85889 -0.01549 -0.00028 18 18 12 9 -1.95566 -0.03441 -0.00062 18 18 12 10 -5.42160 -0.09434 -0.00170 18 18 12 11 -1.12757 -0.01915 -0.00034 18 18 12 12 38.65899 0.64541 0.01161 18 18 13 1 -0.77328 -0.02145 -0.00039 18 18 13 2 1.65104 0.04130 0.00074 18 18 13 3 -1.07274 -0.02675 -0.00048 18 18 13 4 2.34243 0.05799 0.00104 18 18 13 5 -0.35001 -0.00860 -0.00015 18 18 13 6 -0.92068 -0.02130 -0.00038 18 18 13 7 -2.20078 -0.03830 -0.00069 18 18 13 8 3.58700 0.06177 0.00111 18 18 13 9 4.03402 0.06777 0.00122 18 18 13 10 -3.54291 -0.05886 -0.00106 18 18 13 11 4.13853 0.06711 0.00121 18 18 13 12 1.82580 0.02910 0.00052 18 18 13 13 25.51347 0.38827 0.00698 18 18 14 1 0.49998 0.01342 0.00024 18 18 14 2 3.89644 0.09434 0.00170 18 18 14 3 -6.11065 -0.14748 -0.00265 18 18 14 4 2.02912 0.04863 0.00087 18 18 14 5 -2.43550 -0.05791 -0.00104 18 18 14 6 -1.21831 -0.02728 -0.00049 18 18 14 7 -2.75463 -0.04640 -0.00083 18 18 14 8 -1.65506 -0.02759 -0.00050 18 18 14 9 -1.81394 -0.02950 -0.00053 18 18 14 10 1.74501 0.02806 0.00050 18 18 14 11 -11.43429 -0.17947 -0.00323 18 18 14 12 3.91930 0.06047 0.00109 18 18 14 13 7.78636 0.11470 0.00206 18 18 14 14 26.66837 0.38024 0.00684 18 18 15 1 0.09404 0.00249 0.00004 18 18 15 2 0.17756 0.00423 0.00008 18 18 15 3 0.86681 0.02061 0.00037 18 18 15 4 1.07335 0.02534 0.00046 18 18 15 5 -1.30413 -0.03054 -0.00055 18 18 15 7 -2.17730 -0.03612 -0.00065 18 18 15 8 6.06974 0.09965 0.00179 18 18 15 9 2.87905 0.04612 0.00083 18 18 15 10 1.94256 0.03077 0.00055 18 18 15 11 -1.39881 -0.02163 -0.00039 18 18 15 12 -5.33744 -0.08112 -0.00146 18 18 15 13 0.73743 0.01070 0.00019 18 18 15 14 1.81592 0.02550 0.00046 18 18 15 15 0.68415 0.00946 0.00017 18 18 16 1 -0.57401 -0.01488 -0.00027 18 18 16 2 -0.24029 -0.00562 -0.00010 18 18 16 3 3.68147 0.08578 0.00154 18 18 16 4 -1.76530 -0.04084 -0.00073 18 18 16 5 -0.19834 -0.00455 -0.00008 18 18 16 6 0.35972 0.00778 0.00014 18 18 16 7 0.99215 0.01613 0.00029 18 18 16 8 3.41509 0.05495 0.00099 18 18 16 9 -0.67735 -0.01063 -0.00019 18 18 16 10 -1.60924 -0.02498 -0.00045 18 18 16 11 6.37072 0.09654 0.00174 18 18 16 12 -4.80753 -0.07161 -0.00129 18 18 16 13 -6.20393 -0.08823 -0.00159 18 18 16 14 -16.74469 -0.23050 -0.00415 18 18 16 15 -2.32703 -0.03155 -0.00057 18 18 16 16 10.46753 0.13911 0.00250 18 18 17 1 -0.25401 -0.00613 -0.00011 18 18 17 2 1.00828 0.02193 0.00039 18 18 17 3 1.40000 0.03035 0.00055 18 18 17 5 0.73520 0.01570 0.00028 18 18 17 6 -0.93179 -0.01874 -0.00034 18 18 17 7 2.64170 0.03997 0.00072 18 18 17 8 -4.44066 -0.06649 -0.00120 18 18 17 9 -1.73788 -0.02539 -0.00046 18 18 17 10 -1.95596 -0.02826 -0.00051 18 18 17 11 3.33238 0.04698 0.00085 18 18 17 12 5.52204 0.07653 0.00138 18 18 17 13 -17.05337 -0.22565 -0.00406 18 18 17 14 -8.04000 -0.10298 -0.00185 18 18 17 15 -4.29120 -0.05414 -0.00097 18 18 17 16 9.07950 0.11227 0.00202 18 18 17 17 54.04053 0.62174 0.01118 18 18 18 1 -0.29622 -0.00666 -0.00012 18 18 18 2 4.17297 0.08457 0.00152 18 18 18 3 -3.53687 -0.07145 -0.00129 18 18 18 4 -0.52997 -0.01063 -0.00019 18 18 18 5 -0.66561 -0.01325 -0.00024 18 18 18 7 1.10982 0.01565 0.00028 18 18 18 8 -20.73964 -0.28934 -0.00520 18 18 18 9 -2.63575 -0.03587 -0.00065 18 18 18 10 -2.57427 -0.03465 -0.00062 18 18 18 11 -8.52690 -0.11202 -0.00201 18 18 18 12 3.36681 0.04348 0.00078 18 18 18 13 -1.19959 -0.01479 -0.00027 18 18 18 14 24.09791 0.28759 0.00517 18 18 18 15 -3.65761 -0.04300 -0.00077 18 18 18 16 -8.22379 -0.09475 -0.00170 18 18 18 17 36.63792 0.39277 0.00706 18 18 18 18 131.36924 1.31228 0.02360 19 1 1 1 -0.66825 -0.07386 -0.00133 19 2 1 1 0.13355 0.01331 0.00024 19 2 2 1 -0.04081 -0.00367 -0.00007 19 2 2 2 -9.87917 -0.80117 -0.01441 19 3 1 1 0.11896 0.01182 0.00021 19 3 2 2 4.37362 0.35355 0.00636 19 3 3 1 -0.06401 -0.00572 -0.00010 19 3 3 2 -4.09686 -0.33012 -0.00594 19 3 3 3 1.21253 0.09739 0.00175 19 4 1 1 0.02354 0.00232 0.00004 19 4 2 2 -10.18053 -0.81719 -0.01470 19 4 3 3 -8.57206 -0.68369 -0.01230 19 4 4 2 3.12815 0.24854 0.00447 19 4 4 3 -2.70210 -0.21400 -0.00385 19 4 4 4 1.00485 0.07902 0.00142 19 5 1 1 -0.03846 -0.00376 -0.00007 19 5 2 2 -3.13181 -0.24942 -0.00449 19 5 3 3 -4.11850 -0.32591 -0.00586 19 5 4 4 -0.60418 -0.04714 -0.00085 19 5 5 1 -0.30360 -0.02633 -0.00047 19 5 5 2 -1.99657 -0.15616 -0.00281 19 5 5 3 -2.56054 -0.19963 -0.00359 19 5 5 4 0.09663 0.00748 0.00013 19 5 5 5 2.97314 0.22836 0.00411 19 6 2 2 -0.04270 -0.00320 -0.00006 19 6 3 3 -0.08100 -0.00604 -0.00011 19 6 4 4 -0.37386 -0.02747 -0.00049 19 6 5 5 0.04888 0.00354 0.00006 19 6 6 2 0.09090 0.00630 0.00011 19 6 6 5 0.20008 0.01363 0.00025 19 6 6 6 4.08169 0.26179 0.00471 19 7 1 1 0.37745 0.02618 0.00047 19 7 2 2 17.59539 0.99270 0.01786 19 7 3 3 26.86924 1.50626 0.02709 19 7 4 4 23.66971 1.30832 0.02353 19 7 5 5 -64.40391 -3.50432 -0.06303 19 7 6 6 -0.52197 -0.02519 -0.00045 19 7 7 1 0.25625 0.01115 0.00020 19 7 7 2 6.50080 0.25516 0.00459 19 7 7 3 4.83240 0.18907 0.00340 19 7 7 4 -0.33221 -0.01291 -0.00023 19 7 7 5 6.73633 0.25966 0.00467 19 7 7 6 0.08165 0.00296 0.00005 19 7 7 7 -1.02720 -0.02805 -0.00050 19 8 1 1 1.57205 0.10789 0.00194 19 8 2 2 -28.90469 -1.61370 -0.02902 19 8 3 3 -52.20976 -2.89620 -0.05209 19 8 4 4 93.06429 5.09024 0.09155 19 8 5 5 17.11874 0.92172 0.01658 19 8 6 6 1.10232 0.05263 0.00095 19 8 7 7 0.17372 0.00469 0.00008 19 8 8 2 15.49242 0.59542 0.01071 19 8 8 3 -10.78131 -0.41304 -0.00743 19 8 8 4 12.09494 0.46011 0.00828 19 8 8 5 -0.59802 -0.02257 -0.00041 19 8 8 6 0.97408 0.03462 0.00062 19 8 8 7 -0.62542 -0.01672 -0.00030 19 8 8 8 -2.09874 -0.05553 -0.00100 19 9 1 1 -15.60881 -1.04507 -0.01880 19 9 2 2 2.07327 0.11293 0.00203 19 9 3 3 -0.57059 -0.03088 -0.00056 19 9 4 4 -5.64973 -0.30148 -0.00542 19 9 5 5 33.15005 1.74136 0.03132 19 9 6 6 -1.50495 -0.07010 -0.00126 19 9 7 7 -2.60157 -0.06858 -0.00123 19 9 8 8 -0.24076 -0.00621 -0.00011 19 9 9 1 -0.41204 -0.01671 -0.00030 19 9 9 2 -0.75199 -0.02751 -0.00049 19 9 9 3 -2.10323 -0.07669 -0.00138 19 9 9 4 0.62541 0.02265 0.00041 19 9 9 5 0.86528 0.03109 0.00056 19 9 9 6 0.07676 0.00260 0.00005 19 9 9 7 -2.90157 -0.07384 -0.00133 19 9 9 8 1.01939 0.02567 0.00046 19 9 9 9 -0.13736 -0.00337 -0.00006 19 10 1 1 27.66811 1.83201 0.03295 19 10 2 2 0.79780 0.04297 0.00077 19 10 3 3 0.97984 0.05244 0.00094 19 10 4 4 -13.28617 -0.70115 -0.01261 19 10 5 5 14.66490 0.76183 0.01370 19 10 6 6 0.66961 0.03085 0.00055 19 10 7 7 4.66318 0.12157 0.00219 19 10 8 8 0.22002 0.00562 0.00010 19 10 9 9 -5.59165 -0.13587 -0.00244 19 10 10 1 -2.33022 -0.09243 -0.00166 19 10 10 2 0.41977 0.01502 0.00027 19 10 10 3 -0.37823 -0.01349 -0.00024 19 10 10 4 0.75251 0.02665 0.00048 19 10 10 5 -1.59363 -0.05599 -0.00101 19 10 10 6 0.06439 0.00213 0.00004 19 10 10 7 4.19886 0.10451 0.00188 19 10 10 8 -2.50497 -0.06170 -0.00111 19 10 10 9 -1.72986 -0.04157 -0.00075 19 10 10 10 -8.39960 -0.19961 -0.00359 19 11 1 1 -12.82658 -0.82894 -0.01491 19 11 2 2 -6.30629 -0.33155 -0.00596 19 11 3 3 2.58097 0.13483 0.00243 19 11 4 4 -29.71930 -1.53077 -0.02753 19 11 5 5 39.26578 1.99093 0.03581 19 11 6 6 -3.35515 -0.15086 -0.00271 19 11 7 7 -5.13252 -0.13060 -0.00235 19 11 8 8 18.45302 0.45977 0.00827 19 11 9 9 -6.88838 -0.16336 -0.00294 19 11 10 10 -1.21474 -0.02818 -0.00051 19 11 11 1 -0.27102 -0.01024 -0.00018 19 11 11 2 -4.06245 -0.13846 -0.00249 19 11 11 3 -0.17308 -0.00588 -0.00011 19 11 11 4 -0.17081 -0.00576 -0.00010 19 11 11 5 -1.72699 -0.05781 -0.00104 19 11 11 6 0.25694 0.00810 0.00015 19 11 11 7 -1.08382 -0.02570 -0.00046 19 11 11 8 -8.09791 -0.19000 -0.00342 19 11 11 9 1.27654 0.02922 0.00053 19 11 11 10 -5.02408 -0.11374 -0.00205 19 11 11 11 2.00255 0.04425 0.00080 19 12 1 1 4.99391 0.31724 0.00571 19 12 2 2 -32.02458 -1.65498 -0.02977 19 12 3 3 -35.18482 -1.80670 -0.03250 19 12 4 4 -4.68784 -0.23735 -0.00427 19 12 5 5 -0.45361 -0.02261 -0.00041 19 12 6 6 29.52840 1.30505 0.02347 19 12 7 7 2.54942 0.06377 0.00115 19 12 8 8 3.18120 0.07791 0.00140 19 12 9 9 2.38791 0.05567 0.00100 19 12 10 10 -0.42266 -0.00964 -0.00017 19 12 11 11 1.46164 0.03175 0.00057 19 12 12 1 -0.09941 -0.00363 -0.00007 19 12 12 2 -7.03014 -0.23151 -0.00416 19 12 12 3 7.00680 0.23001 0.00414 19 12 12 4 9.30180 0.30320 0.00545 19 12 12 5 1.43877 0.04653 0.00084 19 12 12 6 3.20009 0.09746 0.00175 19 12 12 7 2.94391 0.06745 0.00121 19 12 12 8 14.78360 0.33516 0.00603 19 12 12 9 -7.64902 -0.16918 -0.00304 19 12 12 10 -7.49750 -0.16400 -0.00295 19 12 12 11 -0.76759 -0.01639 -0.00029 19 12 12 12 32.61969 0.68454 0.01231 19 13 1 1 24.90673 1.51062 0.02717 19 13 2 2 21.56459 1.06399 0.01914 19 13 3 3 14.29240 0.70069 0.01260 19 13 4 4 39.87703 1.92762 0.03467 19 13 5 5 -7.32355 -0.34849 -0.00627 19 13 6 6 -49.34195 -2.08205 -0.03745 19 13 7 7 -1.31508 -0.03140 -0.00056 19 13 8 8 -4.00460 -0.09364 -0.00168 19 13 9 9 0.59800 0.01331 0.00024 19 13 10 10 -6.43415 -0.14005 -0.00252 19 13 11 11 4.38808 0.09099 0.00164 19 13 12 12 -17.86305 -0.35790 -0.00644 19 13 13 2 -1.54525 -0.04639 -0.00083 19 13 13 3 0.55219 0.01652 0.00030 19 13 13 4 4.29071 0.12749 0.00229 19 13 13 5 0.51266 0.01511 0.00027 19 13 13 6 1.25802 0.03492 0.00063 19 13 13 7 -3.18297 -0.06647 -0.00120 19 13 13 8 -10.05275 -0.20774 -0.00374 19 13 13 9 4.53575 0.09145 0.00164 19 13 13 10 -4.55096 -0.09074 -0.00163 19 13 13 11 -2.74304 -0.05338 -0.00096 19 13 13 12 1.06648 0.02040 0.00037 19 13 13 13 -18.51713 -0.33819 -0.00608 19 14 1 1 -14.30420 -0.83975 -0.01510 19 14 2 2 28.58024 1.36494 0.02455 19 14 3 3 12.19861 0.57887 0.01041 19 14 4 4 78.46043 3.67113 0.06603 19 14 5 5 -26.90995 -1.23946 -0.02229 19 14 6 6 -79.61598 -3.25182 -0.05849 19 14 7 7 11.87393 0.27446 0.00494 19 14 8 8 -25.24830 -0.57146 -0.01028 19 14 9 9 3.76827 0.08118 0.00146 19 14 10 10 4.07019 0.08576 0.00154 19 14 11 11 -3.83316 -0.07694 -0.00138 19 14 12 12 -15.77986 -0.30603 -0.00550 19 14 13 13 -5.31470 -0.09395 -0.00169 19 14 14 1 0.46260 0.01443 0.00026 19 14 14 2 -3.31654 -0.09328 -0.00168 19 14 14 3 0.99234 0.02782 0.00050 19 14 14 4 1.65337 0.04603 0.00083 19 14 14 5 -0.71960 -0.01988 -0.00036 19 14 14 6 2.24827 0.05848 0.00105 19 14 14 7 -2.84433 -0.05565 -0.00100 19 14 14 8 -5.13935 -0.09951 -0.00179 19 14 14 9 1.58831 0.03000 0.00054 19 14 14 10 0.80848 0.01510 0.00027 19 14 14 11 -0.65904 -0.01202 -0.00022 19 14 14 12 -0.73095 -0.01310 -0.00024 19 14 14 13 -8.09797 -0.13857 -0.00249 19 14 14 14 6.07044 0.10054 0.00181 19 15 1 1 2.40041 0.13881 0.00250 19 15 2 2 4.50529 0.21194 0.00381 19 15 3 3 1.25933 0.05887 0.00106 19 15 4 4 12.27116 0.56556 0.01017 19 15 5 5 -3.33178 -0.15116 -0.00272 19 15 6 6 -6.54023 -0.26313 -0.00473 19 15 7 7 1.93808 0.04413 0.00079 19 15 8 8 -3.80579 -0.08485 -0.00153 19 15 9 9 0.96876 0.02056 0.00037 19 15 10 10 -0.33160 -0.00688 -0.00012 19 15 11 11 1.32895 0.02627 0.00047 19 15 12 12 -3.50011 -0.06686 -0.00120 19 15 13 13 -1.78133 -0.03102 -0.00056 19 15 14 14 -2.30483 -0.03760 -0.00068 19 15 15 1 0.27126 0.00821 0.00015 19 15 15 2 -0.87657 -0.02392 -0.00043 19 15 15 3 0.54210 0.01475 0.00027 19 15 15 4 0.64455 0.01741 0.00031 19 15 15 5 0.99034 0.02654 0.00048 19 15 15 6 0.25257 0.00637 0.00011 19 15 15 7 -0.89060 -0.01691 -0.00030 19 15 15 8 0.95118 0.01787 0.00032 19 15 15 9 -1.21534 -0.02227 -0.00040 19 15 15 10 -0.42857 -0.00777 -0.00014 19 15 15 11 1.24488 0.02202 0.00040 19 15 15 12 1.42985 0.02486 0.00045 19 15 15 13 -1.15317 -0.01915 -0.00034 19 15 15 14 2.03220 0.03266 0.00059 19 15 15 15 3.17393 0.05024 0.00090 19 16 1 1 21.65299 1.22724 0.02207 19 16 2 2 -16.04109 -0.73961 -0.01330 19 16 3 3 -6.90414 -0.31630 -0.00569 19 16 4 4 -42.17550 -1.90516 -0.03427 19 16 5 5 22.31435 0.99226 0.01785 19 16 6 6 25.23813 0.99519 0.01790 19 16 7 7 -7.47765 -0.16687 -0.00300 19 16 8 8 15.70007 0.34306 0.00617 19 16 9 9 -4.15867 -0.08649 -0.00156 19 16 10 10 -6.11660 -0.12442 -0.00224 19 16 11 11 -0.31604 -0.00612 -0.00011 19 16 12 12 7.02177 0.13147 0.00236 19 16 14 14 -0.14380 -0.00230 -0.00004 19 16 15 15 2.35274 0.03650 0.00066 19 16 16 1 0.37818 0.01099 0.00020 19 16 16 2 -1.24534 -0.03265 -0.00059 19 16 16 3 0.17598 0.00460 0.00008 19 16 16 4 0.54044 0.01402 0.00025 19 16 16 5 1.21052 0.03116 0.00056 19 16 16 6 0.25127 0.00609 0.00011 19 16 16 7 1.74944 0.03190 0.00057 19 16 16 8 0.40720 0.00735 0.00013 19 16 16 9 3.17276 0.05586 0.00100 19 16 16 10 -2.74566 -0.04781 -0.00086 19 16 16 11 1.77830 0.03022 0.00054 19 16 16 12 -2.07853 -0.03472 -0.00062 19 16 16 13 -7.98512 -0.12735 -0.00229 19 16 16 14 5.32441 0.08220 0.00148 19 16 16 15 -1.78185 -0.02710 -0.00049 19 16 16 16 2.89906 0.04321 0.00078 19 17 1 1 7.47592 0.39424 0.00709 19 17 2 2 13.31858 0.57137 0.01028 19 17 3 3 19.16491 0.81694 0.01469 19 17 4 4 4.69811 0.19746 0.00355 19 17 5 5 55.21391 2.28444 0.04109 19 17 6 6 -152.07706 -5.57959 -0.10036 19 17 7 7 -19.61378 -0.40725 -0.00732 19 17 8 8 -11.08971 -0.22547 -0.00406 19 17 9 9 -8.67627 -0.16790 -0.00302 19 17 10 10 -4.99344 -0.09451 -0.00170 19 17 11 11 -10.19055 -0.18374 -0.00330 19 17 12 12 13.99106 0.24374 0.00438 19 17 13 13 4.70765 0.07476 0.00134 19 17 14 14 7.96067 0.11844 0.00213 19 17 15 15 -0.16987 -0.00245 -0.00004 19 17 16 16 -2.77543 -0.03849 -0.00069 19 17 17 1 0.20109 0.00506 0.00009 19 17 17 3 -0.78013 -0.01765 -0.00032 19 17 17 4 1.89105 0.04248 0.00076 19 17 17 5 -1.45239 -0.03237 -0.00058 19 17 17 6 7.99167 0.16772 0.00302 19 17 17 7 2.43684 0.03847 0.00069 19 17 17 8 -0.58887 -0.00920 -0.00017 19 17 17 9 -3.03246 -0.04622 -0.00083 19 17 17 10 -2.45467 -0.03700 -0.00067 19 17 17 11 -4.71328 -0.06934 -0.00125 19 17 17 12 -3.42840 -0.04958 -0.00089 19 17 17 13 16.61065 0.22935 0.00413 19 17 17 14 33.17227 0.44334 0.00797 19 17 17 15 2.09326 0.02756 0.00050 19 17 17 16 -12.54420 -0.16186 -0.00291 19 17 17 17 46.75809 0.56135 0.01010 19 18 1 1 2.75180 0.13522 0.00243 19 18 2 2 99.61355 3.98198 0.07162 19 18 3 3 86.05143 3.41792 0.06148 19 18 4 4 142.25177 5.57108 0.10020 19 18 5 5 51.59152 1.98898 0.03577 19 18 6 6 36.32950 1.24199 0.02234 19 18 7 7 -22.43017 -0.43396 -0.00781 19 18 8 8 -67.28958 -1.27477 -0.02293 19 18 9 9 -12.07203 -0.21768 -0.00392 19 18 10 10 -6.73099 -0.11870 -0.00214 19 18 11 11 -20.08408 -0.33742 -0.00607 19 18 12 12 -26.59123 -0.43165 -0.00776 19 18 13 13 -21.65153 -0.32037 -0.00576 19 18 14 14 -23.81291 -0.33013 -0.00594 19 18 15 15 -5.55989 -0.07479 -0.00135 19 18 16 16 -9.64826 -0.12467 -0.00224 19 18 17 17 -42.40804 -0.47440 -0.00853 19 18 18 1 0.17489 0.00382 0.00007 19 18 18 2 -3.57493 -0.07044 -0.00127 19 18 18 3 2.89836 0.05693 0.00102 19 18 18 4 0.15252 0.00297 0.00005 19 18 18 5 0.24158 0.00467 0.00008 19 18 18 6 0.83641 0.01524 0.00027 19 18 18 7 -0.47025 -0.00645 -0.00012 19 18 18 8 0.67210 0.00912 0.00016 19 18 18 9 0.92961 0.01230 0.00022 19 18 18 10 1.62494 0.02127 0.00038 19 18 18 11 6.95138 0.08880 0.00160 19 18 18 12 -1.37661 -0.01729 -0.00031 19 18 18 13 -4.35772 -0.05224 -0.00094 19 18 18 14 -20.61445 -0.23921 -0.00430 19 18 18 15 -1.33719 -0.01528 -0.00027 19 18 18 16 12.14763 0.13609 0.00245 19 18 18 17 -21.38679 -0.22293 -0.00401 19 18 18 18 -83.63241 -0.81229 -0.01461 19 19 1 1 -4.02085 -0.19211 -0.00346 19 19 2 1 -0.06008 -0.00259 -0.00005 19 19 2 2 -80.80924 -3.14084 -0.05649 19 19 3 1 -0.38919 -0.01672 -0.00030 19 19 3 2 46.67303 1.80826 0.03252 19 19 3 3 -63.61828 -2.45691 -0.04419 19 19 4 1 0.26905 0.01148 0.00021 19 19 4 2 -18.57464 -0.71459 -0.01285 19 19 4 3 0.10443 0.00400 0.00007 19 19 4 4 -134.50800 -5.12193 -0.09212 19 19 5 1 -0.04972 -0.00210 -0.00004 19 19 5 2 4.17805 0.15948 0.00287 19 19 5 3 -5.89259 -0.22420 -0.00403 19 19 5 4 -1.45349 -0.05491 -0.00099 19 19 5 5 -30.97924 -1.16125 -0.02089 19 19 6 2 1.14868 0.04129 0.00074 19 19 6 3 -1.10039 -0.03943 -0.00071 19 19 6 4 -0.66324 -0.02360 -0.00042 19 19 6 5 -0.28165 -0.00994 -0.00018 19 19 6 6 -102.38339 -3.40324 -0.06121 19 19 7 2 -0.98621 -0.02667 -0.00048 19 19 7 3 1.94640 0.05246 0.00094 19 19 7 4 1.35761 0.03634 0.00065 19 19 7 5 -0.11690 -0.00310 -0.00006 19 19 7 6 0.25542 0.00639 0.00011 19 19 7 7 12.29902 0.23136 0.00416 19 19 8 2 -6.44652 -0.17249 -0.00310 19 19 8 3 6.25250 0.16676 0.00300 19 19 8 4 6.07191 0.16081 0.00289 19 19 8 5 1.09348 0.02873 0.00052 19 19 8 6 0.54301 0.01344 0.00024 19 19 8 7 8.04723 0.14980 0.00269 19 19 8 8 52.25194 0.96247 0.01731 19 19 9 2 1.12045 0.02925 0.00053 19 19 9 3 -1.65851 -0.04316 -0.00078 19 19 9 4 -0.73230 -0.01892 -0.00034 19 19 9 5 -0.50797 -0.01302 -0.00023 19 19 9 6 0.20275 0.00489 0.00009 19 19 9 7 -4.71676 -0.08566 -0.00154 19 19 9 8 -4.00698 -0.07201 -0.00130 19 19 9 9 6.18569 0.10845 0.00195 19 19 10 1 0.24055 0.00689 0.00012 19 19 10 2 2.50821 0.06475 0.00116 19 19 10 3 -1.94424 -0.05003 -0.00090 19 19 10 4 0.40692 0.01040 0.00019 19 19 10 5 -0.51771 -0.01313 -0.00024 19 19 10 6 0.25904 0.00618 0.00011 19 19 10 7 -3.20856 -0.05763 -0.00104 19 19 10 8 -6.92425 -0.12306 -0.00221 19 19 10 9 3.74035 0.06485 0.00117 19 19 10 10 5.04917 0.08658 0.00156 19 19 11 2 -2.36841 -0.05968 -0.00107 19 19 11 3 1.78913 0.04494 0.00081 19 19 11 4 -5.17976 -0.12919 -0.00232 19 19 11 5 0.25757 0.00637 0.00011 19 19 11 6 0.14848 0.00346 0.00006 19 19 11 7 -1.58670 -0.02781 -0.00050 19 19 11 8 -1.05811 -0.01835 -0.00033 19 19 11 9 -0.74776 -0.01265 -0.00023 19 19 11 10 -0.84274 -0.01410 -0.00025 19 19 11 11 11.46203 0.18723 0.00337 19 19 12 1 0.14247 0.00391 0.00007 19 19 12 2 -7.62241 -0.18879 -0.00340 19 19 12 3 6.60478 0.16306 0.00293 19 19 12 4 2.83498 0.06950 0.00125 19 19 12 5 0.67990 0.01654 0.00030 19 19 12 6 -0.77032 -0.01764 -0.00032 19 19 12 7 2.40952 0.04152 0.00075 19 19 12 8 12.78060 0.21792 0.00392 19 19 12 9 -5.18332 -0.08622 -0.00155 19 19 12 10 -5.67220 -0.09331 -0.00168 19 19 12 11 6.74096 0.10824 0.00195 19 19 12 12 29.65729 0.46809 0.00842 19 19 13 2 2.84010 0.06716 0.00121 19 19 13 3 -3.26309 -0.07692 -0.00138 19 19 13 4 -5.41461 -0.12673 -0.00228 19 19 13 5 -0.23925 -0.00556 -0.00010 19 19 13 6 1.21245 0.02651 0.00048 19 19 13 8 0.82578 0.01344 0.00024 19 19 13 9 -0.80553 -0.01279 -0.00023 19 19 13 10 -2.43633 -0.03827 -0.00069 19 19 13 11 5.62714 0.08626 0.00155 19 19 13 12 -0.75198 -0.01133 -0.00020 19 19 13 13 22.41923 0.32255 0.00580 19 19 14 2 3.57926 0.08193 0.00147 19 19 14 3 -3.62616 -0.08273 -0.00149 19 19 14 4 -1.90932 -0.04326 -0.00078 19 19 14 5 -1.10085 -0.02475 -0.00045 19 19 14 6 3.09931 0.06560 0.00118 19 19 14 7 2.75540 0.04388 0.00079 19 19 14 8 7.36621 0.11607 0.00209 19 19 14 9 -1.08129 -0.01662 -0.00030 19 19 14 10 -1.00879 -0.01534 -0.00028 19 19 14 11 -2.21923 -0.03293 -0.00059 19 19 14 12 -5.47446 -0.07985 -0.00144 19 19 14 13 15.04960 0.20958 0.00377 19 19 14 14 25.41611 0.34260 0.00616 19 19 15 2 1.18607 0.02674 0.00048 19 19 15 3 -1.39197 -0.03128 -0.00056 19 19 15 4 -0.38614 -0.00862 -0.00015 19 19 15 5 -0.98445 -0.02180 -0.00039 19 19 15 7 -0.79796 -0.01252 -0.00023 19 19 15 8 2.29708 0.03565 0.00064 19 19 15 9 2.45164 0.03712 0.00067 19 19 15 10 1.23142 0.01844 0.00033 19 19 15 11 -1.65672 -0.02422 -0.00044 19 19 15 12 -4.82594 -0.06934 -0.00125 19 19 15 13 2.52635 0.03465 0.00062 19 19 15 14 5.05137 0.06707 0.00121 19 19 15 15 -1.38919 -0.01817 -0.00033 19 19 16 2 -2.34970 -0.05192 -0.00093 19 19 16 3 2.46367 0.05427 0.00098 19 19 16 4 0.37363 0.00817 0.00015 19 19 16 5 0.56199 0.01220 0.00022 19 19 16 6 -0.66882 -0.01367 -0.00025 19 19 16 7 -1.23277 -0.01895 -0.00034 19 19 16 8 -2.33453 -0.03551 -0.00064 19 19 16 9 -0.30364 -0.00451 -0.00008 19 19 16 10 1.01315 0.01487 0.00027 19 19 16 11 1.82057 0.02608 0.00047 19 19 16 12 0.42304 0.00596 0.00011 19 19 16 13 -8.40073 -0.11294 -0.00203 19 19 16 14 -14.59930 -0.18999 -0.00342 19 19 16 15 -0.86772 -0.01112 -0.00020 19 19 16 16 7.00604 0.08802 0.00158 19 19 17 1 -0.10489 -0.00239 -0.00004 19 19 17 2 -1.23707 -0.02544 -0.00046 19 19 17 3 0.98841 0.02026 0.00036 19 19 17 4 2.07577 0.04224 0.00076 19 19 17 5 0.24901 0.00503 0.00009 19 19 17 6 8.36040 0.15897 0.00286 19 19 17 7 -0.25855 -0.00370 -0.00007 19 19 17 8 5.65644 0.08006 0.00144 19 19 17 9 0.24380 0.00337 0.00006 19 19 17 10 -0.68366 -0.00934 -0.00017 19 19 17 11 -2.35558 -0.03140 -0.00056 19 19 17 12 -1.71449 -0.02246 -0.00040 19 19 17 13 1.13628 0.01421 0.00026 19 19 17 14 14.51312 0.17573 0.00316 19 19 17 15 -0.87310 -0.01041 -0.00019 19 19 17 16 -2.59217 -0.03030 -0.00055 19 19 17 17 62.81588 0.68323 0.01229 19 19 18 1 -0.14105 -0.00300 -0.00005 19 19 18 2 3.13453 0.06005 0.00108 19 19 18 3 -3.33673 -0.06372 -0.00115 19 19 18 4 -1.05474 -0.02000 -0.00036 19 19 18 5 -0.48518 -0.00913 -0.00016 19 19 18 6 -1.62039 -0.02871 -0.00052 19 19 18 7 0.91481 0.01219 0.00022 19 19 18 8 8.41759 0.11102 0.00200 19 19 18 9 0.91379 0.01176 0.00021 19 19 18 11 -7.98151 -0.09913 -0.00178 19 19 18 12 -6.07496 -0.07417 -0.00133 19 19 18 13 6.02533 0.07023 0.00126 19 19 18 14 17.62630 0.19887 0.00358 19 19 18 15 2.85967 0.03178 0.00057 19 19 18 16 -10.72829 -0.11686 -0.00210 19 19 18 17 -3.03100 -0.03072 -0.00055 19 19 18 18 83.65880 0.79004 0.01421 19 19 19 1 0.11922 0.00246 0.00004 19 19 19 2 -3.97159 -0.07398 -0.00133 19 19 19 3 4.37564 0.08125 0.00146 19 19 19 4 2.27430 0.04193 0.00075 19 19 19 5 0.73405 0.01343 0.00024 19 19 19 6 8.52738 0.14690 0.00264 19 19 19 7 -2.28161 -0.02957 -0.00053 19 19 19 8 -15.58682 -0.19988 -0.00360 19 19 19 9 0.59274 0.00742 0.00013 19 19 19 10 0.99162 0.01227 0.00022 19 19 19 11 4.62493 0.05585 0.00100 19 19 19 12 -1.52955 -0.01816 -0.00033 19 19 19 13 -3.74663 -0.04246 -0.00076 19 19 19 14 -6.11698 -0.06710 -0.00121 19 19 19 15 -5.37063 -0.05803 -0.00104 19 19 19 16 11.06769 0.11722 0.00211 19 19 19 17 21.57948 0.21265 0.00382 19 19 19 18 -51.91239 -0.47667 -0.00857 19 19 19 19 83.12372 0.74212 0.01335 20 1 1 1 4.91557 0.39824 0.00716 20 2 1 1 -0.09603 -0.00702 -0.00013 20 2 2 1 0.08497 0.00560 0.00010 20 2 2 2 -0.76977 -0.04576 -0.00082 20 3 1 1 -0.07689 -0.00560 -0.00010 20 3 2 2 1.77907 0.10542 0.00190 20 3 3 1 0.03367 0.00220 0.00004 20 3 3 2 0.30094 0.01778 0.00032 20 3 3 3 1.79959 0.10595 0.00191 20 4 1 1 0.27051 0.01957 0.00035 20 4 2 2 -1.64016 -0.09650 -0.00174 20 4 3 3 -1.02945 -0.06018 -0.00108 20 4 4 1 0.04160 0.00269 0.00005 20 4 4 2 -1.29202 -0.07525 -0.00135 20 4 4 3 0.69789 0.04051 0.00073 20 4 4 4 -3.26913 -0.18845 -0.00339 20 5 1 1 0.34738 0.02493 0.00045 20 5 2 2 -0.12063 -0.00704 -0.00013 20 5 3 3 -0.26389 -0.01531 -0.00028 20 5 4 4 -0.04528 -0.00259 -0.00005 20 5 5 1 0.15687 0.00997 0.00018 20 5 5 2 -0.16502 -0.00946 -0.00017 20 5 5 3 -0.04946 -0.00283 -0.00005 20 5 5 4 0.13884 0.00788 0.00014 20 5 5 5 -2.30068 -0.12953 -0.00233 20 6 2 2 0.06618 0.00364 0.00007 20 6 3 3 0.04628 0.00253 0.00005 20 6 6 2 -0.04433 -0.00225 -0.00004 20 6 6 3 0.05266 0.00267 0.00005 20 6 6 4 0.10174 0.00512 0.00009 20 6 6 6 0.49661 0.02335 0.00042 20 7 1 1 0.65521 0.03331 0.00060 20 7 2 2 -1.00957 -0.04175 -0.00075 20 7 3 3 -1.14080 -0.04688 -0.00084 20 7 4 4 0.12407 0.00503 0.00009 20 7 5 5 4.00090 0.15957 0.00287 20 7 6 6 0.05963 0.00211 0.00004 20 7 7 1 -0.23058 -0.00736 -0.00013 20 7 7 2 -0.62866 -0.01809 -0.00033 20 7 7 3 -0.95679 -0.02744 -0.00049 20 7 7 4 0.38246 0.01089 0.00020 20 7 7 5 0.13606 0.00384 0.00007 20 7 7 7 -1.57280 -0.03148 -0.00057 20 8 1 1 -3.06560 -0.15421 -0.00277 20 8 2 2 -3.84108 -0.15719 -0.00283 20 8 3 3 -4.75824 -0.19348 -0.00348 20 8 4 4 3.00191 0.12035 0.00216 20 8 5 5 0.46158 0.01822 0.00033 20 8 6 6 -0.15399 -0.00539 -0.00010 20 8 7 7 0.75925 0.01504 0.00027 20 8 8 2 1.84983 0.05211 0.00094 20 8 8 3 -1.58560 -0.04453 -0.00080 20 8 8 4 0.65278 0.01820 0.00033 20 8 8 5 -0.11743 -0.00325 -0.00006 20 8 8 6 0.23742 0.00619 0.00011 20 8 8 8 1.83472 0.03558 0.00064 20 9 1 1 23.07834 1.13262 0.02037 20 9 2 2 -3.02878 -0.12092 -0.00217 20 9 3 3 -1.07170 -0.04251 -0.00076 20 9 4 4 -7.88014 -0.30823 -0.00554 20 9 5 5 9.78073 0.37660 0.00677 20 9 6 6 -0.08634 -0.00295 -0.00005 20 9 7 7 -1.80333 -0.03485 -0.00063 20 9 8 8 0.25890 0.00490 0.00009 20 9 9 1 0.08168 0.00243 0.00004 20 9 9 2 0.34055 0.00913 0.00016 20 9 9 3 0.38125 0.01019 0.00018 20 9 9 4 0.14882 0.00395 0.00007 20 9 9 5 -0.31803 -0.00837 -0.00015 20 9 9 7 -0.11539 -0.00215 -0.00004 20 9 9 8 -0.29864 -0.00551 -0.00010 20 9 9 9 -5.58399 -0.10057 -0.00181 20 10 1 1 -42.76660 -2.07567 -0.03733 20 10 2 2 -5.63468 -0.22248 -0.00400 20 10 3 3 -4.49903 -0.17650 -0.00317 20 10 4 4 -9.96578 -0.38550 -0.00693 20 10 5 5 14.84993 0.56547 0.01017 20 10 8 8 0.91284 0.01708 0.00031 20 10 9 9 1.55704 0.02773 0.00050 20 10 10 1 3.00961 0.08751 0.00157 20 10 10 3 -0.28891 -0.00755 -0.00014 20 10 10 4 0.64785 0.01682 0.00030 20 10 10 5 -0.34730 -0.00894 -0.00016 20 10 10 7 -1.42911 -0.02607 -0.00047 20 10 10 8 0.71399 0.01289 0.00023 20 10 10 9 -7.86234 -0.13848 -0.00249 20 10 10 10 5.71240 0.09950 0.00179 20 11 1 1 16.61869 0.78725 0.01416 20 11 2 2 -1.48351 -0.05717 -0.00103 20 11 3 3 -5.67435 -0.21728 -0.00391 20 11 4 4 18.17742 0.68630 0.01234 20 11 5 5 6.49156 0.24127 0.00434 20 11 8 8 0.96073 0.01755 0.00032 20 11 9 9 -3.02260 -0.05254 -0.00095 20 11 10 10 -6.72577 -0.11435 -0.00206 20 11 11 1 0.39054 0.01082 0.00019 20 11 11 2 0.81133 0.02027 0.00036 20 11 11 3 -0.31905 -0.00795 -0.00014 20 11 11 4 3.73225 0.09229 0.00166 20 11 11 5 -0.48945 -0.01201 -0.00022 20 11 11 6 0.12358 0.00286 0.00005 20 11 11 7 1.04667 0.01819 0.00033 20 11 11 8 3.10062 0.05333 0.00096 20 11 11 9 -1.38351 -0.02321 -0.00042 20 11 11 10 3.01251 0.04999 0.00090 20 11 11 11 -5.59722 -0.09065 -0.00163 20 12 1 1 -9.84514 -0.45843 -0.00825 20 12 2 2 28.67478 1.08621 0.01954 20 12 3 3 23.45647 0.88288 0.01588 20 12 4 4 34.46012 1.27889 0.02300 20 12 5 5 5.12909 0.18738 0.00337 20 12 6 6 0.95764 0.03102 0.00056 20 12 7 7 -1.03622 -0.01900 -0.00034 20 12 8 8 -3.91746 -0.07033 -0.00126 20 12 9 9 -1.30045 -0.02222 -0.00040 20 12 10 10 -0.69546 -0.01162 -0.00021 20 12 11 11 -6.99298 -0.11133 -0.00200 20 12 12 2 -0.92694 -0.02238 -0.00040 20 12 12 3 1.36821 0.03292 0.00059 20 12 12 4 3.11961 0.07454 0.00134 20 12 12 5 0.39550 0.00938 0.00017 20 12 12 6 0.46723 0.01043 0.00019 20 12 12 7 1.14866 0.01929 0.00035 20 12 12 8 4.91595 0.08169 0.00147 20 12 12 9 5.61438 0.09102 0.00164 20 12 12 10 6.52565 0.10463 0.00188 20 12 12 11 1.03603 0.01621 0.00029 20 12 12 12 -29.96077 -0.46087 -0.00829 20 13 1 1 -33.08637 -1.47093 -0.02646 20 13 2 2 1.25157 0.04526 0.00081 20 13 3 3 -2.90567 -0.10442 -0.00188 20 13 4 4 25.00217 0.88589 0.01593 20 13 5 5 -5.69500 -0.19864 -0.00357 20 13 6 6 -0.63103 -0.01952 -0.00035 20 13 7 7 0.19651 0.00344 0.00006 20 13 8 8 -0.93216 -0.01598 -0.00029 20 13 9 9 4.30192 0.07018 0.00126 20 13 10 10 10.01179 0.15974 0.00287 20 13 11 11 -2.47247 -0.03758 -0.00068 20 13 12 12 2.43386 0.03574 0.00064 20 13 13 1 -0.55243 -0.01348 -0.00024 20 13 13 2 0.70622 0.01554 0.00028 20 13 13 3 -0.25017 -0.00549 -0.00010 20 13 13 4 1.96478 0.04279 0.00077 20 13 13 5 -0.39669 -0.00857 -0.00015 20 13 13 6 0.62081 0.01263 0.00023 20 13 13 7 -0.98851 -0.01513 -0.00027 20 13 13 9 -3.56683 -0.05271 -0.00095 20 13 13 10 11.12378 0.16258 0.00292 20 13 13 11 -10.98501 -0.15670 -0.00282 20 13 13 12 -9.19543 -0.12894 -0.00232 20 14 1 1 16.61688 0.71506 0.01286 20 14 2 2 2.82360 0.09885 0.00178 20 14 3 3 0.53881 0.01874 0.00034 20 14 4 4 11.25020 0.38585 0.00694 20 14 5 5 4.45482 0.15040 0.00271 20 14 6 6 -1.36113 -0.04075 -0.00073 20 14 7 7 -1.17409 -0.01989 -0.00036 20 14 8 8 -3.20728 -0.05321 -0.00096 20 14 9 9 -3.19566 -0.05046 -0.00091 20 14 10 10 -6.48157 -0.10010 -0.00180 20 14 11 11 -2.70856 -0.03985 -0.00072 20 14 12 12 -1.14230 -0.01624 -0.00029 20 14 13 13 -8.84651 -0.11463 -0.00206 20 14 14 1 -1.34897 -0.03083 -0.00055 20 14 14 2 -0.34698 -0.00715 -0.00013 20 14 14 3 0.56732 0.01166 0.00021 20 14 14 4 0.27784 0.00567 0.00010 20 14 14 5 0.87764 0.01777 0.00032 20 14 14 6 1.13827 0.02170 0.00039 20 14 14 7 -1.60526 -0.02302 -0.00041 20 14 14 8 -0.97960 -0.01390 -0.00025 20 14 14 9 -3.24563 -0.04494 -0.00081 20 14 14 10 3.46816 0.04749 0.00085 20 14 14 11 -2.01320 -0.02691 -0.00048 20 14 14 12 -0.71094 -0.00934 -0.00017 20 14 14 13 2.69378 0.03379 0.00061 20 14 14 14 -6.82866 -0.08290 -0.00149 20 15 1 1 -2.20065 -0.09328 -0.00168 20 15 2 2 -3.57460 -0.12326 -0.00222 20 15 3 3 -3.36668 -0.11535 -0.00207 20 15 4 4 -2.41932 -0.08173 -0.00147 20 15 5 5 -0.61944 -0.02060 -0.00037 20 15 7 7 -0.40469 -0.00675 -0.00012 20 15 8 8 1.23179 0.02013 0.00036 20 15 9 9 3.47693 0.05408 0.00097 20 15 10 10 3.54090 0.05387 0.00097 20 15 11 11 0.56739 0.00822 0.00015 20 15 12 12 3.11182 0.04357 0.00078 20 15 13 13 2.20954 0.02820 0.00051 20 15 14 14 1.64316 0.01965 0.00035 20 15 15 1 -0.35528 -0.00788 -0.00014 20 15 15 2 0.47344 0.00947 0.00017 20 15 15 3 0.41304 0.00824 0.00015 20 15 15 4 -0.87238 -0.01727 -0.00031 20 15 15 5 -1.98130 -0.03892 -0.00070 20 15 15 7 1.40733 0.01958 0.00035 20 15 15 8 -2.07328 -0.02855 -0.00051 20 15 15 9 -1.53527 -0.02063 -0.00037 20 15 15 10 1.65586 0.02200 0.00040 20 15 15 12 0.86841 0.01107 0.00020 20 15 15 13 1.30266 0.01585 0.00029 20 15 15 14 -6.62999 -0.07810 -0.00140 20 15 15 15 4.14724 0.04812 0.00087 20 16 1 1 -27.09287 -1.12557 -0.02024 20 16 2 2 -3.71091 -0.12542 -0.00226 20 16 3 3 -1.64421 -0.05522 -0.00099 20 16 4 4 -10.14360 -0.33587 -0.00604 20 16 5 5 -4.56226 -0.14871 -0.00267 20 16 6 6 0.23869 0.00690 0.00012 20 16 7 7 -0.19827 -0.00324 -0.00006 20 16 8 8 0.66563 0.01066 0.00019 20 16 9 9 2.89483 0.04413 0.00079 20 16 10 10 8.67692 0.12938 0.00233 20 16 11 11 4.03012 0.05724 0.00103 20 16 12 12 2.44840 0.03360 0.00060 20 16 13 13 9.92607 0.12418 0.00223 20 16 14 14 0.32988 0.00387 0.00007 20 16 15 15 -10.02479 -0.11401 -0.00205 20 16 16 1 -0.59282 -0.01263 -0.00023 20 16 16 2 0.22729 0.00437 0.00008 20 16 16 3 -0.47715 -0.00914 -0.00016 20 16 16 5 -1.20597 -0.02276 -0.00041 20 16 16 6 0.12110 0.00215 0.00004 20 16 16 7 0.17879 0.00239 0.00004 20 16 16 8 -0.76276 -0.01009 -0.00018 20 16 16 9 -4.88461 -0.06304 -0.00113 20 16 16 10 5.56586 0.07104 0.00128 20 16 16 11 -3.61107 -0.04498 -0.00081 20 16 16 12 1.02999 0.01261 0.00023 20 16 16 13 5.43227 0.06351 0.00114 20 16 16 14 -10.66951 -0.12074 -0.00217 20 16 16 15 1.00591 0.01121 0.00020 20 16 16 16 -7.30301 -0.07978 -0.00144 20 17 1 1 -11.62698 -0.44944 -0.00808 20 17 2 2 7.92236 0.24913 0.00448 20 17 3 3 9.17724 0.28675 0.00516 20 17 4 4 -4.53760 -0.13980 -0.00251 20 17 5 5 1.07400 0.03257 0.00059 20 17 6 6 -3.74351 -0.10068 -0.00181 20 17 7 7 0.49284 0.00750 0.00013 20 17 8 8 -1.46031 -0.02176 -0.00039 20 17 9 9 -0.24476 -0.00347 -0.00006 20 17 10 10 1.61571 0.02242 0.00040 20 17 11 11 1.47794 0.01953 0.00035 20 17 12 12 -10.90291 -0.13923 -0.00250 20 17 13 13 5.49762 0.06399 0.00115 20 17 14 14 2.81654 0.03072 0.00055 20 17 15 15 1.37711 0.01457 0.00026 20 17 16 16 3.57218 0.03631 0.00065 20 17 17 1 -0.39960 -0.00737 -0.00013 20 17 17 2 -0.67113 -0.01116 -0.00020 20 17 17 3 -0.18722 -0.00310 -0.00006 20 17 17 5 0.72117 0.01178 0.00021 20 17 17 6 2.42107 0.03725 0.00067 20 17 17 7 -0.94663 -0.01096 -0.00020 20 17 17 8 2.37905 0.02724 0.00049 20 17 17 9 0.36339 0.00406 0.00007 20 17 17 10 1.88994 0.02088 0.00038 20 17 17 11 -0.93965 -0.01013 -0.00018 20 17 17 12 -8.72405 -0.09248 -0.00166 20 17 17 13 1.58691 0.01606 0.00029 20 17 17 14 -2.45582 -0.02406 -0.00043 20 17 17 15 1.04203 0.01006 0.00018 20 17 17 16 1.21725 0.01151 0.00021 20 17 17 17 -3.85839 -0.03395 -0.00061 20 18 1 1 -9.07476 -0.32686 -0.00588 20 18 2 2 8.12179 0.23798 0.00428 20 18 3 3 5.90739 0.17199 0.00309 20 18 4 4 12.94859 0.37172 0.00669 20 18 5 5 0.26388 0.00746 0.00013 20 18 6 6 0.60101 0.01506 0.00027 20 18 7 7 0.40144 0.00569 0.00010 20 18 8 8 -5.98249 -0.08308 -0.00149 20 18 9 9 0.67431 0.00891 0.00016 20 18 10 10 0.95132 0.01230 0.00022 20 18 11 11 -0.61911 -0.00762 -0.00014 20 18 12 12 -2.79300 -0.03323 -0.00060 20 18 13 13 -1.39453 -0.01513 -0.00027 20 18 14 14 -0.55537 -0.00564 -0.00010 20 18 15 15 2.56006 0.02524 0.00045 20 18 16 16 -0.48794 -0.00462 -0.00008 20 18 17 17 -0.37814 -0.00310 -0.00006 20 18 18 2 -0.32312 -0.00467 -0.00008 20 18 18 4 1.17811 0.01684 0.00030 20 18 18 5 0.73417 0.01041 0.00019 20 18 18 6 0.35599 0.00475 0.00009 20 18 18 7 -1.00490 -0.01010 -0.00018 20 18 18 8 2.63771 0.02623 0.00047 20 18 18 9 1.57560 0.01528 0.00027 20 18 18 10 2.23011 0.02139 0.00038 20 18 18 12 -10.03492 -0.09236 -0.00166 20 18 18 13 -2.02718 -0.01781 -0.00032 20 18 18 14 -4.64817 -0.03954 -0.00071 20 18 18 16 3.07927 0.02529 0.00045 20 18 18 17 -4.51203 -0.03447 -0.00062 20 18 18 18 -2.55653 -0.01820 -0.00033 20 19 1 1 11.94483 0.41832 0.00752 20 19 2 2 -1.89979 -0.05412 -0.00097 20 19 3 3 -0.12815 -0.00363 -0.00007 20 19 4 4 -10.16129 -0.28362 -0.00510 20 19 5 5 -0.99496 -0.02734 -0.00049 20 19 6 6 -2.38523 -0.05812 -0.00105 20 19 8 8 2.83705 0.03831 0.00069 20 19 9 9 1.20909 0.01554 0.00028 20 19 10 10 0.31100 0.00391 0.00007 20 19 11 11 1.27974 0.01532 0.00028 20 19 12 12 -2.60917 -0.03019 -0.00054 20 19 13 13 0.29204 0.00308 0.00006 20 19 14 14 0.45405 0.00449 0.00008 20 19 15 15 2.82006 0.02704 0.00049 20 19 16 16 -0.30734 -0.00283 -0.00005 20 19 17 17 0.84781 0.00676 0.00012 20 19 18 18 10.83084 0.07497 0.00135 20 19 19 2 0.18413 0.00251 0.00005 20 19 19 3 -0.28260 -0.00385 -0.00007 20 19 19 4 0.58518 0.00791 0.00014 20 19 19 6 0.88706 0.01120 0.00020 20 19 19 7 -1.08947 -0.01035 -0.00019 20 19 19 8 -2.10691 -0.01980 -0.00036 20 19 19 9 2.38417 0.02186 0.00039 20 19 19 10 3.00861 0.02729 0.00049 20 19 19 11 -1.84657 -0.01635 -0.00029 20 19 19 12 -9.08949 -0.07909 -0.00142 20 19 19 13 -0.30309 -0.00252 -0.00005 20 19 19 14 -0.57380 -0.00461 -0.00008 20 19 19 15 -0.63843 -0.00506 -0.00009 20 19 19 16 1.88821 0.01466 0.00026 20 19 19 17 -3.66162 -0.02645 -0.00048 20 19 19 18 3.66706 0.02468 0.00044 20 19 19 19 9.99202 0.06539 0.00118 20 20 1 1 -58.42468 -1.49980 -0.02698 20 20 2 1 0.66721 0.01545 0.00028 20 20 2 2 -5.57825 -0.11649 -0.00210 20 20 3 1 0.71037 0.01640 0.00029 20 20 3 2 4.41700 0.09195 0.00165 20 20 3 3 -4.14949 -0.08610 -0.00155 20 20 4 1 -0.09292 -0.00213 -0.00004 20 20 4 2 -0.38727 -0.00801 -0.00014 20 20 4 3 -0.92893 -0.01914 -0.00034 20 20 4 4 -8.12800 -0.16630 -0.00299 20 20 5 2 0.51269 0.01051 0.00019 20 20 5 3 -0.44961 -0.00919 -0.00017 20 20 5 4 -0.20362 -0.00413 -0.00007 20 20 5 5 -0.66969 -0.01349 -0.00024 20 20 6 2 0.17186 0.00332 0.00006 20 20 6 3 -0.15027 -0.00289 -0.00005 20 20 6 6 -2.15113 -0.03842 -0.00069 20 20 7 2 -0.16488 -0.00240 -0.00004 20 20 7 3 -0.33295 -0.00482 -0.00009 20 20 7 4 -0.28592 -0.00411 -0.00007 20 20 7 5 0.44463 0.00634 0.00011 20 20 7 7 -0.34204 -0.00346 -0.00006 20 20 8 1 0.21144 0.00337 0.00006 20 20 8 3 -0.22440 -0.00322 -0.00006 20 20 8 4 -1.17945 -0.01678 -0.00030 20 20 8 8 0.63041 0.00624 0.00011 20 20 9 1 -1.88346 -0.02929 -0.00053 20 20 9 5 0.21334 0.00294 0.00005 20 20 9 7 -0.57947 -0.00565 -0.00010 20 20 9 9 -0.56285 -0.00530 -0.00010 20 20 10 1 3.50531 0.05391 0.00097 20 20 10 2 0.26383 0.00366 0.00007 20 20 10 5 0.57364 0.00781 0.00014 20 20 10 9 -1.66659 -0.01553 -0.00028 20 20 10 10 2.06097 0.01899 0.00034 20 20 11 1 -1.43955 -0.02161 -0.00039 20 20 11 3 -0.42112 -0.00568 -0.00010 20 20 11 4 0.20365 0.00273 0.00005 20 20 11 7 0.25577 0.00241 0.00004 20 20 11 8 0.22206 0.00207 0.00004 20 20 11 9 1.03030 0.00937 0.00017 20 20 11 10 -1.76222 -0.01585 -0.00029 20 20 11 11 2.25468 0.01979 0.00036 20 20 12 1 0.70979 0.01047 0.00019 20 20 12 3 0.39553 0.00525 0.00009 20 20 12 5 0.21039 0.00275 0.00005 20 20 12 7 -0.26613 -0.00246 -0.00004 20 20 12 8 -1.22758 -0.01125 -0.00020 20 20 12 9 -1.84735 -0.01651 -0.00030 20 20 12 10 -1.17958 -0.01043 -0.00019 20 20 12 12 7.56856 0.06418 0.00115 20 20 13 1 2.25031 0.03170 0.00057 20 20 13 5 -0.20524 -0.00256 -0.00005 20 20 13 8 0.55980 0.00490 0.00009 20 20 13 9 -2.80995 -0.02398 -0.00043 20 20 13 10 3.80118 0.03208 0.00058 20 20 13 11 1.62235 0.01336 0.00024 20 20 13 12 1.00775 0.00816 0.00015 20 20 13 13 7.12097 0.05505 0.00099 20 20 14 1 -0.89128 -0.01215 -0.00022 20 20 14 3 0.33364 0.00409 0.00007 20 20 14 5 0.69048 0.00834 0.00015 20 20 14 8 0.34977 0.00296 0.00005 20 20 14 9 1.89295 0.01564 0.00028 20 20 14 10 -2.97232 -0.02428 -0.00044 20 20 14 11 1.96832 0.01569 0.00028 20 20 14 12 -0.50575 -0.00396 -0.00007 20 20 14 13 -0.89894 -0.00673 -0.00012 20 20 14 14 1.65806 0.01201 0.00022 20 20 15 2 0.23983 0.00291 0.00005 20 20 15 3 0.25862 0.00312 0.00006 20 20 15 4 -0.18589 -0.00223 -0.00004 20 20 15 5 0.39709 0.00472 0.00008 20 20 15 7 0.35485 0.00299 0.00005 20 20 15 8 0.57803 0.00482 0.00009 20 20 15 9 1.62663 0.01323 0.00024 20 20 15 10 0.99962 0.00804 0.00014 20 20 15 12 -2.22454 -0.01717 -0.00031 20 20 15 13 0.41469 0.00306 0.00005 20 20 15 14 -1.63787 -0.01168 -0.00021 20 20 15 15 -5.25078 -0.03690 -0.00066 20 20 16 1 1.57877 0.02078 0.00037 20 20 16 4 0.63773 0.00749 0.00013 20 20 16 5 0.52308 0.00610 0.00011 20 20 16 7 -0.40147 -0.00332 -0.00006 20 20 16 8 1.18251 0.00967 0.00017 20 20 16 9 -1.05772 -0.00843 -0.00015 20 20 16 10 4.01150 0.03164 0.00057 20 20 16 11 -2.83260 -0.02180 -0.00039 20 20 16 12 -0.71530 -0.00541 -0.00010 20 20 16 13 2.05299 0.01483 0.00027 20 20 16 14 -2.26806 -0.01586 -0.00029 20 20 16 15 -2.97754 -0.02051 -0.00037 20 20 16 16 2.97193 0.02006 0.00036 20 20 17 1 0.17301 0.00212 0.00004 20 20 17 2 -0.39177 -0.00433 -0.00008 20 20 17 8 -0.43332 -0.00330 -0.00006 20 20 17 9 -1.22835 -0.00911 -0.00016 20 20 17 10 1.52956 0.01122 0.00020 20 20 17 11 -3.04754 -0.02183 -0.00039 20 20 17 12 2.67362 0.01882 0.00034 20 20 17 13 -1.14459 -0.00769 -0.00014 20 20 17 14 -1.30787 -0.00851 -0.00015 20 20 17 16 1.07147 0.00673 0.00012 20 20 17 17 3.88857 0.02272 0.00041 20 20 18 2 -0.34491 -0.00355 -0.00006 20 20 18 9 -0.93472 -0.00646 -0.00012 20 20 18 10 0.42079 0.00288 0.00005 20 20 18 11 -0.47159 -0.00315 -0.00006 20 20 18 12 1.53864 0.01009 0.00018 20 20 18 13 0.81806 0.00512 0.00009 20 20 18 14 0.95427 0.00578 0.00010 20 20 18 15 0.38217 0.00228 0.00004 20 20 18 16 0.97276 0.00569 0.00010 20 20 18 17 -0.55848 -0.00304 -0.00005 20 20 18 18 5.33015 0.02705 0.00049 20 20 19 4 0.34519 0.00342 0.00006 20 20 19 8 -0.37319 -0.00257 -0.00005 20 20 19 9 0.34761 0.00234 0.00004 20 20 19 10 -1.35253 -0.00899 -0.00016 20 20 19 13 -1.89977 -0.01157 -0.00021 20 20 19 14 0.41344 0.00244 0.00004 20 20 19 16 0.80272 0.00457 0.00008 20 20 19 17 -0.52632 -0.00279 -0.00005 20 20 19 18 2.20281 0.01087 0.00020 20 20 19 19 6.19010 0.02969 0.00053 20 20 20 4 -0.56168 -0.00408 -0.00007 20 20 20 8 0.67929 0.00343 0.00006 20 20 20 9 -1.10384 -0.00544 -0.00010 20 20 20 10 3.58373 0.01746 0.00031 20 20 20 11 -2.18935 -0.01041 -0.00019 20 20 20 12 -3.60801 -0.01687 -0.00030 20 20 20 13 1.94158 0.00867 0.00016 20 20 20 14 -1.93800 -0.00837 -0.00015 20 20 20 15 0.71675 0.00305 0.00005 20 20 20 16 1.43961 0.00600 0.00011 20 20 20 20 9.59998 0.02474 0.00045 21 1 1 1 21.59556 1.51281 0.02721 21 2 1 1 2.42143 0.15299 0.00275 21 2 2 1 0.33974 0.01936 0.00035 21 2 2 2 -1.30105 -0.06687 -0.00120 21 3 1 1 0.85106 0.05360 0.00096 21 3 2 2 6.56035 0.33612 0.00605 21 3 3 1 0.25065 0.01419 0.00026 21 3 3 2 0.20879 0.01066 0.00019 21 3 3 3 5.54662 0.28237 0.00508 21 4 1 1 3.28658 0.20554 0.00370 21 4 2 2 -1.17603 -0.05983 -0.00108 21 4 3 3 -1.77981 -0.08997 -0.00162 21 4 4 2 3.76551 0.18962 0.00341 21 4 4 3 -2.10983 -0.10591 -0.00190 21 4 4 4 7.59720 0.37867 0.00681 21 5 1 1 3.74171 0.23217 0.00418 21 5 2 2 3.09788 0.15637 0.00281 21 5 3 3 3.00803 0.15087 0.00271 21 5 4 4 -0.19601 -0.00969 -0.00017 21 5 5 1 1.13745 0.06251 0.00112 21 5 5 2 4.30042 0.21318 0.00383 21 5 5 3 3.36166 0.16611 0.00299 21 5 5 4 -0.73621 -0.03612 -0.00065 21 5 5 5 12.10315 0.58920 0.01060 21 6 1 1 -0.17485 -0.01022 -0.00018 21 6 4 4 -0.18548 -0.00864 -0.00016 21 6 6 1 -0.08878 -0.00433 -0.00008 21 6 6 2 -0.10457 -0.00460 -0.00008 21 6 6 3 0.10594 0.00464 0.00008 21 6 6 4 -0.12307 -0.00535 -0.00010 21 6 6 6 -2.95033 -0.11994 -0.00216 21 7 1 1 8.11398 0.35666 0.00641 21 7 2 2 -19.79390 -0.70780 -0.01273 21 7 3 3 -32.11775 -1.14116 -0.02053 21 7 4 4 7.44442 0.26080 0.00469 21 7 5 5 45.07190 1.55437 0.02796 21 7 6 6 -0.17192 -0.00526 -0.00009 21 7 7 1 -2.35134 -0.06485 -0.00117 21 7 7 2 -7.51653 -0.18699 -0.00336 21 7 7 3 -8.45242 -0.20960 -0.00377 21 7 7 4 1.33617 0.03290 0.00059 21 7 7 5 -9.21766 -0.22519 -0.00405 21 7 7 6 0.18158 0.00418 0.00008 21 7 7 7 -1.78646 -0.03092 -0.00056 21 8 1 1 -5.43113 -0.23623 -0.00425 21 8 2 2 -5.42376 -0.19192 -0.00345 21 8 3 3 -9.57368 -0.33660 -0.00605 21 8 4 4 32.19671 1.11615 0.02008 21 8 5 5 -7.74871 -0.26443 -0.00476 21 8 6 6 0.96158 0.02910 0.00052 21 8 7 7 -0.53992 -0.00925 -0.00017 21 8 8 1 -0.71301 -0.01926 -0.00035 21 8 8 2 7.14954 0.17416 0.00313 21 8 8 3 -6.77283 -0.16445 -0.00296 21 8 8 4 1.77956 0.04291 0.00077 21 8 8 5 -1.07928 -0.02582 -0.00046 21 8 8 6 0.21768 0.00490 0.00009 21 8 8 7 0.39231 0.00665 0.00012 21 8 8 8 0.23607 0.00396 0.00007 21 9 1 1 1.49293 0.06335 0.00114 21 9 2 2 2.08465 0.07197 0.00129 21 9 3 3 3.29104 0.11289 0.00203 21 9 4 4 -3.95106 -0.13363 -0.00240 21 9 5 5 14.58770 0.48568 0.00874 21 9 6 6 -0.14512 -0.00428 -0.00008 21 9 7 7 -2.95384 -0.04935 -0.00089 21 9 8 8 -0.49053 -0.00803 -0.00014 21 9 9 1 -7.26846 -0.18685 -0.00336 21 9 9 2 -0.30886 -0.00716 -0.00013 21 9 9 3 -0.22112 -0.00511 -0.00009 21 9 9 4 -0.17774 -0.00408 -0.00007 21 9 9 5 -3.70761 -0.08442 -0.00152 21 9 9 6 0.17439 0.00374 0.00007 21 9 9 7 0.59836 0.00965 0.00017 21 9 9 8 -0.75613 -0.01207 -0.00022 21 9 9 9 -4.10380 -0.06391 -0.00115 21 10 1 1 -17.10898 -0.71801 -0.01291 21 10 2 2 3.93005 0.13417 0.00241 21 10 3 3 5.68038 0.19269 0.00347 21 10 4 4 -6.35061 -0.21241 -0.00382 21 10 5 5 41.72063 1.37368 0.02471 21 10 6 6 -0.38202 -0.01115 -0.00020 21 10 7 7 -3.47431 -0.05741 -0.00103 21 10 8 8 1.49109 0.02413 0.00043 21 10 9 9 -5.61941 -0.08654 -0.00156 21 10 10 1 4.82972 0.12143 0.00218 21 10 10 2 -0.13078 -0.00297 -0.00005 21 10 10 3 0.30376 0.00687 0.00012 21 10 10 4 -1.05281 -0.02363 -0.00043 21 10 10 5 -1.21307 -0.02701 -0.00049 21 10 10 6 0.25492 0.00535 0.00010 21 10 10 7 -5.90183 -0.09311 -0.00167 21 10 10 9 -3.50170 -0.05333 -0.00096 21 10 10 10 -9.86502 -0.14858 -0.00267 21 11 1 1 -26.43620 -1.08285 -0.01948 21 11 2 2 -19.77494 -0.65894 -0.01185 21 11 3 3 -21.97478 -0.72757 -0.01309 21 11 4 4 -14.36228 -0.46887 -0.00843 21 11 5 5 0.98134 0.03154 0.00057 21 11 6 6 -1.05340 -0.03002 -0.00054 21 11 7 7 6.31807 0.10189 0.00183 21 11 8 8 9.05248 0.14295 0.00257 21 11 9 9 -0.95547 -0.01436 -0.00026 21 11 10 10 -2.48984 -0.03660 -0.00066 21 11 11 1 -4.10295 -0.09827 -0.00177 21 11 11 2 -1.79966 -0.03888 -0.00070 21 11 11 3 1.02400 0.02205 0.00040 21 11 11 4 -2.18296 -0.04668 -0.00084 21 11 11 5 -2.19250 -0.04651 -0.00084 21 11 11 7 0.17855 0.00268 0.00005 21 11 11 8 -1.79320 -0.02667 -0.00048 21 11 11 9 -2.72425 -0.03953 -0.00071 21 11 11 10 -1.49220 -0.02141 -0.00039 21 11 11 11 6.87231 0.09624 0.00173 21 12 1 1 -25.05721 -1.00888 -0.01815 21 12 2 2 11.62421 0.38074 0.00685 21 12 3 3 11.52822 0.37519 0.00675 21 12 4 4 8.79956 0.28238 0.00508 21 12 5 5 16.29699 0.51481 0.00926 21 12 6 6 0.54601 0.01529 0.00028 21 12 7 7 -3.53053 -0.05597 -0.00101 21 12 8 8 -1.72269 -0.02674 -0.00048 21 12 9 9 -2.51932 -0.03722 -0.00067 21 12 10 10 -2.44629 -0.03535 -0.00064 21 12 11 11 -2.77893 -0.03825 -0.00069 21 12 12 3 -0.21464 -0.00447 -0.00008 21 12 12 4 0.93951 0.01941 0.00035 21 12 12 5 0.10302 0.00211 0.00004 21 12 12 6 0.53542 0.01033 0.00019 21 12 12 7 1.42704 0.02072 0.00037 21 12 12 8 7.54998 0.10848 0.00195 21 12 12 9 -0.61146 -0.00857 -0.00015 21 12 12 10 0.69424 0.00962 0.00017 21 12 12 11 5.55338 0.07514 0.00135 21 12 12 12 -7.57743 -0.10079 -0.00181 21 13 1 1 35.13663 1.35069 0.02429 21 13 2 2 3.18370 0.09956 0.00179 21 13 3 3 1.92318 0.05976 0.00107 21 13 4 4 11.13091 0.34102 0.00613 21 13 5 5 -15.01058 -0.45271 -0.00814 21 13 6 6 -4.10367 -0.10975 -0.00197 21 13 7 7 1.57661 0.02386 0.00043 21 13 8 8 -2.28640 -0.03389 -0.00061 21 13 9 9 3.01691 0.04256 0.00077 21 13 10 10 2.42387 0.03344 0.00060 21 13 11 11 0.45525 0.00598 0.00011 21 13 12 12 0.55269 0.00702 0.00013 21 13 13 1 -8.45432 -0.17834 -0.00321 21 13 13 2 -1.14290 -0.02174 -0.00039 21 13 13 3 0.26423 0.00501 0.00009 21 13 13 4 -1.93774 -0.03649 -0.00066 21 13 13 5 -1.04817 -0.01958 -0.00035 21 13 13 6 -0.40930 -0.00720 -0.00013 21 13 13 7 -3.53994 -0.04686 -0.00084 21 13 13 8 -2.95932 -0.03876 -0.00070 21 13 13 9 -1.87055 -0.02390 -0.00043 21 13 13 10 -3.17507 -0.04012 -0.00072 21 13 13 11 1.92436 0.02374 0.00043 21 13 13 12 -2.91903 -0.03539 -0.00064 21 13 13 13 -3.47347 -0.04021 -0.00072 21 14 1 1 -43.81683 -1.63037 -0.02932 21 14 2 2 25.01536 0.75720 0.01362 21 14 3 3 24.44165 0.73512 0.01322 21 14 4 4 28.58816 0.84780 0.01525 21 14 5 5 29.59278 0.86390 0.01554 21 14 6 6 -5.03458 -0.13033 -0.00234 21 14 7 7 -10.54920 -0.15455 -0.00278 21 14 8 8 -12.01970 -0.17243 -0.00310 21 14 9 9 -6.05064 -0.08262 -0.00149 21 14 10 10 -3.30137 -0.04409 -0.00079 21 14 11 11 -4.40271 -0.05601 -0.00101 21 14 12 12 -4.94577 -0.06079 -0.00109 21 14 13 13 -4.22007 -0.04728 -0.00085 21 14 14 1 -11.18259 -0.22101 -0.00398 21 14 14 2 -1.79319 -0.03197 -0.00057 21 14 14 3 -0.35410 -0.00629 -0.00011 21 14 14 4 -1.08047 -0.01906 -0.00034 21 14 14 5 -0.41691 -0.00730 -0.00013 21 14 14 6 -0.17220 -0.00284 -0.00005 21 14 14 7 -1.77468 -0.02201 -0.00040 21 14 14 8 -3.25280 -0.03992 -0.00072 21 14 14 10 -5.08976 -0.06026 -0.00108 21 14 14 11 1.15199 0.01331 0.00024 21 14 14 12 -2.59705 -0.02950 -0.00053 21 14 14 13 -0.67400 -0.00731 -0.00013 21 14 14 14 -6.81204 -0.07151 -0.00129 21 15 1 1 14.52589 0.53240 0.00958 21 15 2 2 2.48767 0.07417 0.00133 21 15 3 3 3.12292 0.09252 0.00166 21 15 4 4 3.19872 0.09344 0.00168 21 15 5 5 -0.49497 -0.01423 -0.00026 21 15 6 6 -0.30211 -0.00770 -0.00014 21 15 7 7 -1.19989 -0.01732 -0.00031 21 15 8 8 -1.18373 -0.01673 -0.00030 21 15 9 9 -0.34486 -0.00464 -0.00008 21 15 10 10 -0.34171 -0.00449 -0.00008 21 15 11 11 -1.15114 -0.01442 -0.00026 21 15 12 12 0.62695 0.00759 0.00014 21 15 13 13 -3.48590 -0.03847 -0.00069 21 15 14 14 -2.70743 -0.02800 -0.00050 21 15 15 1 0.16237 0.00311 0.00006 21 15 15 2 -1.18786 -0.02055 -0.00037 21 15 15 3 -1.03290 -0.01781 -0.00032 21 15 15 4 0.72256 0.01237 0.00022 21 15 15 5 -2.89707 -0.04921 -0.00089 21 15 15 7 0.61397 0.00739 0.00013 21 15 15 8 0.27217 0.00324 0.00006 21 15 15 9 -3.75863 -0.04366 -0.00079 21 15 15 10 4.11133 0.04723 0.00085 21 15 15 11 1.31567 0.01475 0.00027 21 15 15 12 0.95094 0.01048 0.00019 21 15 15 14 -0.45489 -0.00463 -0.00008 21 15 15 15 6.47767 0.06499 0.00117 21 16 1 1 48.49438 1.74205 0.03133 21 16 2 2 -15.44526 -0.45136 -0.00812 21 16 3 3 -14.72581 -0.42759 -0.00769 21 16 4 4 -15.65594 -0.44824 -0.00806 21 16 5 5 -26.34614 -0.74253 -0.01336 21 16 6 6 1.88282 0.04706 0.00085 21 16 7 7 9.61069 0.13593 0.00244 21 16 8 8 7.39420 0.10241 0.00184 21 16 9 9 2.12520 0.02801 0.00050 21 16 10 10 1.89547 0.02444 0.00044 21 16 11 11 0.65780 0.00808 0.00015 21 16 12 12 3.80295 0.04513 0.00081 21 16 13 13 -0.75171 -0.00813 -0.00015 21 16 14 14 4.00283 0.04057 0.00073 21 16 15 15 5.47862 0.05387 0.00097 21 16 16 2 -0.62673 -0.01041 -0.00019 21 16 16 3 -0.51157 -0.00847 -0.00015 21 16 16 4 -0.25483 -0.00419 -0.00008 21 16 16 5 -1.75576 -0.02865 -0.00052 21 16 16 6 -0.18649 -0.00287 -0.00005 21 16 16 7 -3.53020 -0.04081 -0.00073 21 16 16 8 0.62175 0.00711 0.00013 21 16 16 9 4.71016 0.05256 0.00095 21 16 16 10 -8.61516 -0.09507 -0.00171 21 16 16 11 4.79625 0.05166 0.00093 21 16 16 12 -2.89919 -0.03070 -0.00055 21 16 16 13 -7.52976 -0.07612 -0.00137 21 16 16 15 -4.32439 -0.04168 -0.00075 21 16 16 16 -6.54723 -0.06185 -0.00111 21 17 1 1 -8.90553 -0.29766 -0.00535 21 17 2 2 -8.82979 -0.24009 -0.00432 21 17 3 3 -15.29972 -0.41336 -0.00743 21 17 4 4 6.04290 0.16098 0.00290 21 17 5 5 -25.09301 -0.65802 -0.01184 21 17 6 6 -3.78879 -0.08810 -0.00158 21 17 7 7 14.32832 0.18856 0.00339 21 17 8 8 -1.92922 -0.02486 -0.00045 21 17 9 9 4.57557 0.05612 0.00101 21 17 10 10 0.80076 0.00961 0.00017 21 17 11 11 0.49510 0.00566 0.00010 21 17 12 12 -2.88479 -0.03185 -0.00057 21 17 13 13 3.44266 0.03465 0.00062 21 17 14 14 7.49567 0.07068 0.00127 21 17 15 15 2.46367 0.02254 0.00041 21 17 16 16 2.47518 0.02176 0.00039 21 17 17 1 -2.04672 -0.03264 -0.00059 21 17 17 2 -0.24883 -0.00358 -0.00006 21 17 17 5 -1.29263 -0.01826 -0.00033 21 17 17 7 0.88616 0.00887 0.00016 21 17 17 9 -0.52634 -0.00508 -0.00009 21 17 17 10 -1.87100 -0.01788 -0.00032 21 17 17 11 5.23878 0.04885 0.00088 21 17 17 12 -6.67694 -0.06120 -0.00110 21 17 17 13 3.30924 0.02896 0.00052 21 17 17 14 -6.09817 -0.05166 -0.00093 21 17 17 15 -0.85745 -0.00715 -0.00013 21 17 17 16 5.73101 0.04687 0.00084 21 17 17 17 9.49050 0.07221 0.00130 21 18 1 1 -56.95759 -1.77390 -0.03191 21 18 2 2 16.94446 0.42930 0.00772 21 18 3 3 3.26040 0.08208 0.00148 21 18 4 4 52.97191 1.31487 0.02365 21 18 5 5 -24.23912 -0.59228 -0.01065 21 18 6 6 2.09014 0.04529 0.00081 21 18 7 7 12.49725 0.15325 0.00276 21 18 8 8 -24.70646 -0.29665 -0.00534 21 18 9 9 4.72081 0.05395 0.00097 21 18 10 10 3.18722 0.03563 0.00064 21 18 11 11 -2.01130 -0.02142 -0.00039 21 18 12 12 -10.03135 -0.10321 -0.00186 21 18 13 13 3.50117 0.03284 0.00059 21 18 14 14 1.33608 0.01174 0.00021 21 18 15 15 1.03147 0.00879 0.00016 21 18 16 16 4.56115 0.03735 0.00067 21 18 17 17 2.17359 0.01541 0.00028 21 18 18 1 -0.20448 -0.00283 -0.00005 21 18 18 2 -0.96998 -0.01211 -0.00022 21 18 18 3 0.35600 0.00443 0.00008 21 18 18 4 -1.35345 -0.01673 -0.00030 21 18 18 5 -1.04026 -0.01276 -0.00023 21 18 18 6 0.73741 0.00852 0.00015 21 18 18 7 2.55610 0.02221 0.00040 21 18 18 8 1.40441 0.01207 0.00022 21 18 18 9 -1.78948 -0.01501 -0.00027 21 18 18 10 -1.97861 -0.01641 -0.00030 21 18 18 11 12.16632 0.09850 0.00177 21 18 18 12 -6.62674 -0.05274 -0.00095 21 18 18 13 -2.37168 -0.01802 -0.00032 21 18 18 14 -17.36966 -0.12775 -0.00230 21 18 18 15 -1.56740 -0.01135 -0.00020 21 18 18 16 11.17707 0.07936 0.00143 21 18 18 17 5.66774 0.03744 0.00067 21 18 18 18 -21.97384 -0.13527 -0.00243 21 19 1 1 67.14101 2.03315 0.03657 21 19 2 2 -16.59177 -0.40873 -0.00735 21 19 3 3 -6.28773 -0.15391 -0.00277 21 19 4 4 -47.45284 -1.14526 -0.02060 21 19 5 5 12.35045 0.29342 0.00528 21 19 6 6 -4.77846 -0.10067 -0.00181 21 19 7 7 -6.96525 -0.08305 -0.00149 21 19 8 8 20.59259 0.24041 0.00432 21 19 9 9 -2.27079 -0.02523 -0.00045 21 19 10 10 -2.00822 -0.02183 -0.00039 21 19 11 11 1.33570 0.01383 0.00025 21 19 12 12 5.89422 0.05896 0.00106 21 19 13 13 -0.29135 -0.00266 -0.00005 21 19 14 14 0.94215 0.00805 0.00014 21 19 15 15 -1.49460 -0.01239 -0.00022 21 19 16 16 -2.55168 -0.02032 -0.00037 21 19 18 18 18.62280 0.11147 0.00200 21 19 19 1 -0.23485 -0.00307 -0.00006 21 19 19 2 -0.40459 -0.00478 -0.00009 21 19 19 3 0.43600 0.00513 0.00009 21 19 19 4 -0.72315 -0.00845 -0.00015 21 19 19 5 -0.17944 -0.00208 -0.00004 21 19 19 6 0.44332 0.00484 0.00009 21 19 19 7 -1.32824 -0.01091 -0.00020 21 19 19 8 -5.36932 -0.04364 -0.00078 21 19 19 9 -0.84454 -0.00670 -0.00012 21 19 19 10 2.01680 0.01582 0.00028 21 19 19 11 4.30055 0.03292 0.00059 21 19 19 12 -0.90022 -0.00677 -0.00012 21 19 19 13 -2.11743 -0.01521 -0.00027 21 19 19 14 -10.56858 -0.07348 -0.00132 21 19 19 15 -1.54311 -0.01057 -0.00019 21 19 19 16 7.98138 0.05358 0.00096 21 19 19 17 3.76301 0.02350 0.00042 21 19 19 18 -18.17185 -0.10575 -0.00190 21 19 19 19 16.29633 0.09221 0.00166 21 20 1 1 -439.91370 -9.76462 -0.17563 21 20 2 2 -4.54741 -0.08211 -0.00148 21 20 3 3 -4.31044 -0.07734 -0.00139 21 20 4 4 -5.11200 -0.09044 -0.00163 21 20 5 5 -2.82810 -0.04925 -0.00089 21 20 6 6 8.08807 0.12490 0.00225 21 20 7 7 1.53195 0.01339 0.00024 21 20 8 8 2.00238 0.01714 0.00031 21 20 9 9 7.25459 0.05909 0.00106 21 20 10 10 27.86003 0.22194 0.00399 21 20 11 11 7.88215 0.05982 0.00108 21 20 12 12 3.53115 0.02589 0.00047 21 20 13 13 30.77325 0.20569 0.00370 21 20 14 14 12.43656 0.07788 0.00140 21 20 16 16 22.40033 0.13075 0.00235 21 20 17 17 3.05522 0.01544 0.00028 21 20 18 18 2.29339 0.01006 0.00018 21 20 20 1 -0.97085 -0.00683 -0.00012 21 20 20 3 0.58423 0.00369 0.00007 21 20 20 5 0.54917 0.00342 0.00006 21 20 20 7 -0.86632 -0.00382 -0.00007 21 20 20 8 1.76624 0.00771 0.00014 21 20 20 9 -7.51026 -0.03200 -0.00058 21 20 20 10 15.15022 0.06383 0.00115 21 20 20 11 -5.81647 -0.02392 -0.00043 21 20 20 12 3.16635 0.01280 0.00023 21 20 20 13 12.11434 0.04676 0.00084 21 20 20 14 -4.29726 -0.01605 -0.00029 21 20 20 15 0.64479 0.00237 0.00004 21 20 20 16 10.03227 0.03618 0.00065 21 20 20 17 2.44867 0.00822 0.00015 21 20 20 18 1.09306 0.00342 0.00006 21 20 20 19 -4.80743 -0.01462 -0.00026 21 20 20 20 28.39920 0.06329 0.00114 21 21 1 1 -3690.49760 -70.83104 -1.27399 21 21 2 1 37.01831 0.64082 0.01153 21 21 2 2 -23.94362 -0.37384 -0.00672 21 21 3 1 49.80954 0.85949 0.01546 21 21 3 2 -6.13877 -0.09554 -0.00172 21 21 3 3 -26.66686 -0.41371 -0.00744 21 21 4 1 -12.78175 -0.21901 -0.00394 21 21 4 2 0.63556 0.00982 0.00018 21 21 4 3 0.86288 0.01329 0.00024 21 21 4 4 -18.54804 -0.28372 -0.00510 21 21 5 1 1.00008 0.01700 0.00031 21 21 5 2 0.54757 0.00840 0.00015 21 21 5 3 0.51075 0.00781 0.00014 21 21 5 4 -0.43685 -0.00663 -0.00012 21 21 5 5 -16.90067 -0.25449 -0.00458 21 21 6 1 0.24451 0.00391 0.00007 21 21 6 2 -0.25651 -0.00370 -0.00007 21 21 6 3 0.19508 0.00281 0.00005 21 21 6 6 -38.30748 -0.51152 -0.00920 21 21 7 1 5.62782 0.06778 0.00122 21 21 7 2 -1.51586 -0.01647 -0.00030 21 21 7 3 -2.56663 -0.02779 -0.00050 21 21 7 5 6.59013 0.07030 0.00126 21 21 7 7 8.70713 0.06580 0.00118 21 21 8 1 5.96551 0.07109 0.00128 21 21 8 3 -0.36849 -0.00395 -0.00007 21 21 8 4 -0.67351 -0.00717 -0.00013 21 21 8 5 -1.76333 -0.01861 -0.00033 21 21 8 7 -0.88878 -0.00665 -0.00012 21 21 8 8 8.73748 0.06465 0.00116 21 21 9 1 -70.13489 -0.81542 -0.01467 21 21 9 2 1.66014 0.01741 0.00031 21 21 9 3 2.95696 0.03091 0.00056 21 21 9 4 -1.73166 -0.01797 -0.00032 21 21 9 5 2.55993 0.02636 0.00047 21 21 9 7 -1.67193 -0.01220 -0.00022 21 21 9 8 -8.81052 -0.06360 -0.00114 21 21 9 9 74.05112 0.52155 0.00938 21 21 10 1 118.26644 1.35983 0.02446 21 21 10 2 -1.72310 -0.01787 -0.00032 21 21 10 3 -4.00209 -0.04137 -0.00074 21 21 10 4 3.14438 0.03228 0.00058 21 21 10 5 2.11845 0.02158 0.00039 21 21 10 7 2.73275 0.01972 0.00035 21 21 10 8 13.20858 0.09430 0.00170 21 21 10 9 -131.96015 -0.91913 -0.01653 21 21 10 10 240.89756 1.65936 0.02985 21 21 11 1 -50.65077 -0.56842 -0.01022 21 21 11 2 -0.41620 -0.00421 -0.00008 21 21 11 3 1.86456 0.01881 0.00034 21 21 11 4 -1.94438 -0.01948 -0.00035 21 21 11 5 0.92596 0.00920 0.00017 21 21 11 7 2.55792 0.01801 0.00032 21 21 11 8 -5.03437 -0.03508 -0.00063 21 21 11 9 75.30089 0.51192 0.00921 21 21 11 10 -126.03293 -0.84734 -0.01524 21 21 11 11 57.85752 0.37966 0.00683 21 21 12 1 10.37279 0.11442 0.00206 21 21 12 2 2.51765 0.02505 0.00045 21 21 12 4 -0.48994 -0.00483 -0.00009 21 21 12 5 1.61263 0.01576 0.00028 21 21 12 7 0.40642 0.00281 0.00005 21 21 12 8 2.73888 0.01876 0.00034 21 21 12 9 -24.89528 -0.16636 -0.00299 21 21 12 10 48.03822 0.31746 0.00571 21 21 12 11 -26.45388 -0.17063 -0.00307 21 21 12 12 12.81842 0.08127 0.00146 21 21 13 1 56.36837 0.59367 0.01068 21 21 13 2 0.47807 0.00454 0.00008 21 21 13 4 3.04457 0.02863 0.00051 21 21 13 5 -2.45319 -0.02289 -0.00041 21 21 13 7 -1.59330 -0.01053 -0.00019 21 21 13 8 17.53486 0.11467 0.00206 21 21 13 9 -153.02431 -0.97630 -0.01756 21 21 13 10 262.07220 1.65355 0.02974 21 21 13 11 -133.83238 -0.82418 -0.01482 21 21 13 12 43.24870 0.26180 0.00471 21 21 13 13 264.81911 1.53051 0.02753 21 21 14 1 -22.12141 -0.22552 -0.00406 21 21 14 2 1.05990 0.00975 0.00018 21 21 14 3 1.37704 0.01262 0.00023 21 21 14 4 -2.16501 -0.01970 -0.00035 21 21 14 5 5.10028 0.04605 0.00083 21 21 14 7 2.02284 0.01294 0.00023 21 21 14 8 -8.17052 -0.05172 -0.00093 21 21 14 9 96.74474 0.59745 0.01075 21 21 14 10 -153.37018 -0.93667 -0.01685 21 21 14 11 80.07550 0.47732 0.00859 21 21 14 12 -22.78664 -0.13351 -0.00240 21 21 14 13 -162.91701 -0.91139 -0.01639 21 21 14 14 105.35880 0.57050 0.01026 21 21 15 1 21.36061 0.21450 0.00386 21 21 15 2 7.02075 0.06359 0.00114 21 21 15 3 9.29983 0.08396 0.00151 21 21 15 4 -0.80059 -0.00718 -0.00013 21 21 15 5 0.90687 0.00807 0.00015 21 21 15 7 6.01517 0.03790 0.00068 21 21 15 8 0.97631 0.00609 0.00011 21 21 15 9 -9.25120 -0.05628 -0.00101 21 21 15 10 22.45317 0.13507 0.00243 21 21 15 11 -9.99589 -0.05869 -0.00106 21 21 15 12 3.66309 0.02114 0.00038 21 21 15 13 20.90958 0.11522 0.00207 21 21 15 14 -12.57570 -0.06708 -0.00121 21 21 15 15 9.43438 0.04957 0.00089 21 21 16 1 38.47005 0.37862 0.00681 21 21 16 2 6.08923 0.05405 0.00097 21 21 16 3 6.89904 0.06105 0.00110 21 21 16 4 -0.31208 -0.00274 -0.00005 21 21 16 5 0.46211 0.00403 0.00007 21 21 16 8 13.54809 0.08279 0.00149 21 21 16 9 -134.42245 -0.80144 -0.01441 21 21 16 10 243.12715 1.43352 0.02578 21 21 16 11 -124.57653 -0.71692 -0.01289 21 21 16 12 42.96345 0.24304 0.00437 21 21 16 13 242.86973 1.31170 0.02359 21 21 16 14 -150.03163 -0.78432 -0.01411 21 21 16 15 24.05721 0.12388 0.00223 21 21 16 16 220.96204 1.11520 0.02006 21 21 17 1 0.60822 0.00557 0.00010 21 21 17 2 1.18517 0.00979 0.00018 21 21 17 4 -0.26766 -0.00219 -0.00004 21 21 17 5 -2.52735 -0.02050 -0.00037 21 21 17 6 0.44584 0.00341 0.00006 21 21 17 7 -1.58089 -0.00908 -0.00016 21 21 17 8 3.78687 0.02153 0.00039 21 21 17 9 -49.61312 -0.27522 -0.00495 21 21 17 10 77.75872 0.42659 0.00767 21 21 17 11 -45.04533 -0.24120 -0.00434 21 21 17 12 14.40983 0.07584 0.00136 21 21 17 13 87.27362 0.43856 0.00789 21 21 17 14 -51.33338 -0.24969 -0.00449 21 21 17 15 8.44901 0.04048 0.00073 21 21 17 16 75.39127 0.35403 0.00637 21 21 17 17 33.09136 0.14459 0.00260 21 21 18 1 -3.43988 -0.02935 -0.00053 21 21 18 3 1.07766 0.00827 0.00015 21 21 18 4 -1.67969 -0.01280 -0.00023 21 21 18 5 -2.39709 -0.01812 -0.00033 21 21 18 6 -0.33403 -0.00238 -0.00004 21 21 18 7 -1.50221 -0.00804 -0.00014 21 21 18 8 3.00248 0.01591 0.00029 21 21 18 9 -10.77074 -0.05567 -0.00100 21 21 18 10 10.85045 0.05547 0.00100 21 21 18 11 -13.47185 -0.06722 -0.00121 21 21 18 12 3.35257 0.01644 0.00030 21 21 18 13 21.34127 0.09993 0.00180 21 21 18 14 -12.97746 -0.05882 -0.00106 21 21 18 15 2.37421 0.01060 0.00019 21 21 18 16 11.44029 0.05006 0.00090 21 21 18 17 6.62227 0.02696 0.00048 21 21 18 18 16.92360 0.06420 0.00115 21 21 19 1 4.91454 0.04077 0.00073 21 21 19 2 0.74635 0.00559 0.00010 21 21 19 3 -1.83949 -0.01372 -0.00025 21 21 19 4 0.64748 0.00480 0.00009 21 21 19 5 -0.35266 -0.00259 -0.00005 21 21 19 6 0.64610 0.00447 0.00008 21 21 19 7 1.65300 0.00861 0.00015 21 21 19 8 -4.93304 -0.02541 -0.00046 21 21 19 9 19.32616 0.09713 0.00175 21 21 19 10 -33.56906 -0.16685 -0.00300 21 21 19 11 18.42813 0.08940 0.00161 21 21 19 12 -8.94005 -0.04263 -0.00077 21 21 19 13 -36.71375 -0.16715 -0.00301 21 21 19 14 16.15498 0.07119 0.00128 21 21 19 15 -2.75946 -0.01198 -0.00022 21 21 19 16 -28.76391 -0.12238 -0.00220 21 21 19 17 -5.33781 -0.02113 -0.00038 21 21 19 18 -11.90912 -0.04393 -0.00079 21 21 19 19 16.00552 0.05740 0.00103 21 21 20 1 -24.61854 -0.14972 -0.00269 21 21 20 2 -0.91332 -0.00501 -0.00009 21 21 20 3 1.82159 0.00996 0.00018 21 21 20 4 -0.99105 -0.00538 -0.00010 21 21 20 5 1.14948 0.00619 0.00011 21 21 20 7 -6.99503 -0.02669 -0.00048 21 21 20 8 6.96228 0.02629 0.00047 21 21 20 9 -28.51082 -0.10503 -0.00189 21 21 20 10 66.29586 0.24153 0.00434 21 21 20 11 -20.27559 -0.07210 -0.00130 21 21 20 12 21.84053 0.07634 0.00137 21 21 20 13 42.95561 0.14335 0.00258 21 21 20 14 -8.30925 -0.02684 -0.00048 21 21 20 15 -4.22229 -0.01343 -0.00024 21 21 20 16 35.68834 0.11130 0.00200 21 21 20 17 13.97169 0.04054 0.00073 21 21 20 18 18.70024 0.05056 0.00091 21 21 20 19 -37.64458 -0.09896 -0.00178 21 21 20 20 217.92915 0.41994 0.00755 21 21 21 1 -144.81776 -0.76152 -0.01370 21 21 21 2 0.56479 0.00268 0.00005 21 21 21 3 6.85122 0.03239 0.00058 21 21 21 4 -10.61941 -0.04985 -0.00090 21 21 21 5 -8.66014 -0.04034 -0.00073 21 21 21 7 -42.80708 -0.14124 -0.00254 21 21 21 8 31.73902 0.10363 0.00186 21 21 21 9 -2.67433 -0.00852 -0.00015 21 21 21 10 85.29354 0.26869 0.00483 21 21 21 11 42.44110 0.13049 0.00235 21 21 21 12 79.88416 0.24144 0.00434 21 21 21 13 -79.26217 -0.22872 -0.00411 21 21 21 14 133.73689 0.37354 0.00672 21 21 21 15 -75.28794 -0.20714 -0.00373 21 21 21 16 -123.16232 -0.33211 -0.00597 21 21 21 17 31.91421 0.08007 0.00144 21 21 21 18 192.28363 0.44953 0.00809 21 21 21 19 -253.29582 -0.57577 -0.01036 21 21 21 20 1679.33542 2.79809 0.05033 21 21 21 21 13742.02249 19.79819 0.35610 22 1 1 1 11.19492 0.71320 0.01283 22 2 1 1 1.37568 0.07905 0.00142 22 2 2 1 0.12827 0.00665 0.00012 22 2 2 2 1.39309 0.06512 0.00117 22 3 1 1 0.47160 0.02701 0.00049 22 3 2 2 0.60410 0.02815 0.00051 22 3 3 1 0.15031 0.00774 0.00014 22 3 3 2 0.81913 0.03805 0.00068 22 3 3 3 1.11285 0.05152 0.00093 22 4 1 1 1.45578 0.08280 0.00149 22 4 2 2 2.56803 0.11882 0.00214 22 4 3 3 1.06932 0.04916 0.00088 22 4 4 2 2.95413 0.13529 0.00243 22 4 4 3 -1.47014 -0.06711 -0.00121 22 4 4 4 5.68543 0.25772 0.00464 22 5 1 1 1.59476 0.08999 0.00162 22 5 2 2 -0.58591 -0.02690 -0.00048 22 5 3 3 -0.45324 -0.02067 -0.00037 22 5 4 4 -0.10873 -0.00489 -0.00009 22 5 5 1 0.18013 0.00900 0.00016 22 5 5 2 -0.72643 -0.03275 -0.00059 22 5 5 3 -0.55660 -0.02501 -0.00045 22 5 5 5 -0.65143 -0.02884 -0.00052 22 6 1 1 -0.10727 -0.00570 -0.00010 22 6 3 3 -0.04962 -0.00213 -0.00004 22 6 4 4 -0.06996 -0.00296 -0.00005 22 6 5 5 -0.19243 -0.00802 -0.00014 22 6 6 4 0.28158 0.01114 0.00020 22 6 6 5 0.08859 0.00348 0.00006 22 6 6 6 1.16460 0.04306 0.00077 22 7 1 1 3.57071 0.14274 0.00257 22 7 2 2 -1.58294 -0.05148 -0.00093 22 7 3 3 -1.29121 -0.04172 -0.00075 22 7 4 4 -0.78585 -0.02504 -0.00045 22 7 5 5 -11.08409 -0.34763 -0.00625 22 7 6 6 0.33736 0.00938 0.00017 22 7 7 1 -0.76815 -0.01927 -0.00035 22 7 7 4 -0.24159 -0.00541 -0.00010 22 7 7 5 -0.13613 -0.00302 -0.00005 22 7 7 6 -0.24800 -0.00519 -0.00009 22 7 7 7 1.98110 0.03118 0.00056 22 8 1 1 1.86706 0.07386 0.00133 22 8 2 2 -3.31627 -0.10672 -0.00192 22 8 3 3 -3.10147 -0.09917 -0.00178 22 8 4 4 -5.38899 -0.16990 -0.00306 22 8 5 5 -2.44336 -0.07583 -0.00136 22 8 6 6 -1.95247 -0.05373 -0.00097 22 8 8 1 -0.28642 -0.00703 -0.00013 22 8 8 2 -1.30026 -0.02880 -0.00052 22 8 8 3 1.26790 0.02800 0.00050 22 8 8 4 -2.16790 -0.04754 -0.00085 22 8 8 5 -0.10576 -0.00230 -0.00004 22 8 8 6 -0.32029 -0.00656 -0.00012 22 8 8 7 0.60643 0.00935 0.00017 22 8 8 8 2.69419 0.04109 0.00074 22 9 1 1 -36.69118 -1.41600 -0.02547 22 9 2 2 -29.05793 -0.91228 -0.01641 22 9 3 3 -43.54425 -1.35836 -0.02443 22 9 4 4 5.73332 0.17635 0.00317 22 9 5 5 -35.45893 -1.07364 -0.01931 22 9 6 6 0.51334 0.01378 0.00025 22 9 7 7 4.81444 0.07315 0.00132 22 9 8 8 -0.44801 -0.00667 -0.00012 22 9 9 1 -4.08784 -0.09557 -0.00172 22 9 9 2 -2.13516 -0.04502 -0.00081 22 9 9 3 -2.63248 -0.05533 -0.00100 22 9 9 5 2.14704 0.04446 0.00080 22 9 9 6 -0.13278 -0.00259 -0.00005 22 9 9 7 -1.16278 -0.01706 -0.00031 22 9 9 8 3.39214 0.04924 0.00089 22 9 9 9 34.23609 0.48485 0.00872 22 10 1 1 59.29801 2.26316 0.04071 22 10 2 2 5.78136 0.17950 0.00323 22 10 3 3 7.72384 0.23828 0.00429 22 10 4 4 8.46713 0.25756 0.00463 22 10 5 5 -48.97314 -1.46644 -0.02638 22 10 6 6 0.12019 0.00319 0.00006 22 10 7 7 2.49917 0.03755 0.00068 22 10 8 8 -0.20412 -0.00300 -0.00005 22 10 9 9 0.80561 0.01128 0.00020 22 10 10 1 -1.93997 -0.04436 -0.00080 22 10 10 2 0.70569 0.01455 0.00026 22 10 10 3 1.03153 0.02120 0.00038 22 10 10 4 -1.47776 -0.03016 -0.00054 22 10 10 5 4.50149 0.09117 0.00164 22 10 10 6 -0.20303 -0.00387 -0.00007 22 10 10 7 1.99116 0.02857 0.00051 22 10 10 9 17.96512 0.24883 0.00448 22 10 10 10 -3.09681 -0.04242 -0.00076 22 11 1 1 -42.11549 -1.56885 -0.02822 22 11 2 2 10.99905 0.33331 0.00600 22 11 3 3 22.08352 0.66495 0.01196 22 11 4 4 -19.24222 -0.57129 -0.01028 22 11 5 5 -20.75376 -0.60655 -0.01091 22 11 6 6 2.59074 0.06714 0.00121 22 11 7 7 -1.12131 -0.01645 -0.00030 22 11 8 8 -0.50137 -0.00720 -0.00013 22 11 9 9 -5.90564 -0.08073 -0.00145 22 11 10 10 12.34224 0.16501 0.00297 22 11 11 1 -2.76288 -0.06018 -0.00108 22 11 11 2 -3.50902 -0.06894 -0.00124 22 11 11 3 -0.35417 -0.00694 -0.00012 22 11 11 4 -5.27576 -0.10259 -0.00185 22 11 11 5 1.96884 0.03799 0.00068 22 11 11 6 -0.12799 -0.00233 -0.00004 22 11 11 7 -4.14917 -0.05671 -0.00102 22 11 11 9 10.07952 0.13300 0.00239 22 11 11 10 -2.42631 -0.03166 -0.00057 22 11 11 11 3.78786 0.04824 0.00087 22 12 1 1 1.30513 0.04779 0.00086 22 12 2 2 -24.38891 -0.72649 -0.01307 22 12 3 3 -23.45037 -0.69408 -0.01248 22 12 4 4 -26.58015 -0.77570 -0.01395 22 12 5 5 -16.82314 -0.48330 -0.00869 22 12 6 6 -8.14587 -0.20752 -0.00373 22 12 7 7 2.77768 0.04005 0.00072 22 12 8 8 4.14457 0.05851 0.00105 22 12 9 9 7.50279 0.10081 0.00181 22 12 10 10 2.33881 0.03074 0.00055 22 12 11 11 7.04354 0.08818 0.00159 22 12 12 2 1.54620 0.02935 0.00053 22 12 12 3 -1.92683 -0.03646 -0.00066 22 12 12 4 -4.44304 -0.08348 -0.00150 22 12 12 6 -0.70099 -0.01231 -0.00022 22 12 12 7 -0.58000 -0.00766 -0.00014 22 12 12 8 -1.52257 -0.01990 -0.00036 22 12 12 9 -0.83640 -0.01066 -0.00019 22 12 12 10 -2.20515 -0.02780 -0.00050 22 12 12 11 2.43756 0.03000 0.00054 22 12 12 12 16.14110 0.19525 0.00351 22 13 1 1 74.17521 2.59312 0.04664 22 13 2 2 -18.77318 -0.53390 -0.00960 22 13 3 3 -22.59247 -0.63843 -0.01148 22 13 4 4 -25.18255 -0.70166 -0.01262 22 13 5 5 16.88310 0.46307 0.00833 22 13 6 6 19.11039 0.46481 0.00836 22 13 7 7 0.86129 0.01186 0.00021 22 13 8 8 0.22662 0.00305 0.00005 22 13 9 9 6.48496 0.08319 0.00150 22 13 10 10 -18.43814 -0.23134 -0.00416 22 13 11 11 4.19537 0.05015 0.00090 22 13 12 12 2.46902 0.02851 0.00051 22 13 13 1 -4.29270 -0.08235 -0.00148 22 13 13 2 -1.83537 -0.03176 -0.00057 22 13 13 3 -0.33600 -0.00580 -0.00010 22 13 13 4 -2.86893 -0.04913 -0.00088 22 13 13 5 0.61120 0.01039 0.00019 22 13 13 6 0.27645 0.00442 0.00008 22 13 13 8 1.23710 0.01474 0.00027 22 13 13 9 14.59493 0.16961 0.00305 22 13 13 10 -16.25649 -0.18683 -0.00336 22 13 13 11 11.28719 0.12661 0.00228 22 13 13 12 7.58079 0.08359 0.00150 22 13 13 13 -3.01784 -0.03177 -0.00057 22 14 1 1 -52.55568 -1.77842 -0.03199 22 14 2 2 4.72111 0.12996 0.00234 22 14 3 3 10.19409 0.27883 0.00502 22 14 4 4 -10.07693 -0.27177 -0.00489 22 14 5 5 -13.37762 -0.35516 -0.00639 22 14 6 6 28.44498 0.66967 0.01204 22 14 7 7 1.04381 0.01391 0.00025 22 14 8 8 0.30660 0.00400 0.00007 22 14 9 9 -2.20713 -0.02741 -0.00049 22 14 10 10 13.23637 0.16075 0.00289 22 14 11 11 3.43682 0.03976 0.00072 22 14 12 12 0.76166 0.00851 0.00015 22 14 13 13 9.77722 0.09963 0.00179 22 14 14 1 -4.09317 -0.07357 -0.00132 22 14 14 2 -0.65428 -0.01061 -0.00019 22 14 14 3 -0.16748 -0.00271 -0.00005 22 14 14 4 -0.37883 -0.00608 -0.00011 22 14 14 5 -1.04127 -0.01658 -0.00030 22 14 14 7 3.43985 0.03880 0.00070 22 14 14 8 0.36348 0.00406 0.00007 22 14 14 9 6.31900 0.06880 0.00124 22 14 14 10 -6.00420 -0.06465 -0.00116 22 14 14 11 3.71381 0.03903 0.00070 22 14 14 12 3.71905 0.03842 0.00069 22 14 14 13 -5.64629 -0.05569 -0.00100 22 14 14 14 1.34852 0.01287 0.00023 22 15 1 1 12.25060 0.40834 0.00734 22 15 2 2 3.06291 0.08305 0.00149 22 15 3 3 3.57059 0.09620 0.00173 22 15 4 4 1.81751 0.04828 0.00087 22 15 5 5 0.98000 0.02563 0.00046 22 15 6 6 2.41316 0.05596 0.00101 22 15 7 7 2.38595 0.03131 0.00056 22 15 8 8 -0.18700 -0.00240 -0.00004 22 15 9 9 -8.42539 -0.10306 -0.00185 22 15 10 10 -8.15211 -0.09752 -0.00175 22 15 11 11 -3.44022 -0.03921 -0.00071 22 15 12 12 -1.69800 -0.01870 -0.00034 22 15 13 13 -5.19521 -0.05215 -0.00094 22 15 14 14 1.08576 0.01021 0.00018 22 15 15 1 0.24371 0.00425 0.00008 22 15 15 2 -0.58720 -0.00924 -0.00017 22 15 15 3 -0.87700 -0.01375 -0.00025 22 15 15 4 -0.52770 -0.00822 -0.00015 22 15 15 5 0.28035 0.00433 0.00008 22 15 15 8 1.13176 0.01226 0.00022 22 15 15 9 1.96192 0.02073 0.00037 22 15 15 10 3.54005 0.03699 0.00067 22 15 15 11 -1.05088 -0.01072 -0.00019 22 15 15 12 -1.01291 -0.01015 -0.00018 22 15 15 13 0.56369 0.00539 0.00010 22 15 15 15 -16.76935 -0.15301 -0.00275 22 16 1 1 72.25917 2.36065 0.04246 22 16 2 2 1.26759 0.03369 0.00061 22 16 3 3 -1.33649 -0.03529 -0.00063 22 16 4 4 8.88918 0.23145 0.00416 22 16 5 5 13.00871 0.33343 0.00600 22 16 6 6 -9.55387 -0.21715 -0.00391 22 16 7 7 0.64036 0.00824 0.00015 22 16 8 8 -1.04673 -0.01318 -0.00024 22 16 9 9 -5.56059 -0.06666 -0.00120 22 16 10 10 -15.84194 -0.18574 -0.00334 22 16 11 11 -6.64722 -0.07425 -0.00134 22 16 12 12 -2.94973 -0.03183 -0.00057 22 16 13 13 -15.95765 -0.15698 -0.00282 22 16 14 14 -4.30725 -0.03970 -0.00071 22 16 15 15 -2.83627 -0.02536 -0.00046 22 16 16 1 0.41490 0.00695 0.00013 22 16 16 4 -0.31987 -0.00478 -0.00009 22 16 16 5 0.15591 0.00231 0.00004 22 16 16 6 0.27626 0.00386 0.00007 22 16 16 7 1.15815 0.01217 0.00022 22 16 16 8 -1.36057 -0.01415 -0.00025 22 16 16 9 8.37876 0.08503 0.00153 22 16 16 10 -13.98923 -0.14040 -0.00253 22 16 16 11 7.72884 0.07571 0.00136 22 16 16 12 0.71033 0.00684 0.00012 22 16 16 13 -12.30690 -0.11314 -0.00203 22 16 16 14 9.96988 0.08872 0.00160 22 16 16 15 3.26703 0.02864 0.00052 22 16 16 16 -8.64310 -0.07425 -0.00134 22 17 1 1 13.83242 0.42046 0.00756 22 17 2 2 0.15491 0.00383 0.00007 22 17 3 3 0.31694 0.00779 0.00014 22 17 4 4 7.50371 0.18179 0.00327 22 17 5 5 -4.05143 -0.09662 -0.00174 22 17 6 6 44.20593 0.93486 0.01681 22 17 7 7 -0.98756 -0.01182 -0.00021 22 17 8 8 0.49215 0.00577 0.00010 22 17 9 9 -1.63615 -0.01825 -0.00033 22 17 10 10 -2.91887 -0.03184 -0.00057 22 17 11 11 -4.33141 -0.04501 -0.00081 22 17 12 12 2.17353 0.02183 0.00039 22 17 13 13 -8.61721 -0.07888 -0.00142 22 17 14 14 -8.59775 -0.07373 -0.00133 22 17 15 15 -0.53660 -0.00446 -0.00008 22 17 16 16 -3.10439 -0.02481 -0.00045 22 17 17 1 -0.57046 -0.00827 -0.00015 22 17 17 2 -0.19144 -0.00250 -0.00005 22 17 17 3 -0.18688 -0.00244 -0.00004 22 17 17 4 -1.68038 -0.02176 -0.00039 22 17 17 5 -0.62570 -0.00804 -0.00014 22 17 17 6 -1.29909 -0.01572 -0.00028 22 17 17 7 0.41894 0.00381 0.00007 22 17 17 8 0.67205 0.00605 0.00011 22 17 17 9 4.07655 0.03582 0.00064 22 17 17 10 -0.53235 -0.00463 -0.00008 22 17 17 11 0.52751 0.00447 0.00008 22 17 17 12 12.24605 0.10208 0.00184 22 17 17 13 -5.30329 -0.04221 -0.00076 22 17 17 14 -10.08914 -0.07772 -0.00140 22 17 17 16 0.55620 0.00414 0.00007 22 17 17 17 -21.02356 -0.14548 -0.00262 22 18 1 1 -17.93259 -0.50791 -0.00914 22 18 2 2 4.05970 0.09354 0.00168 22 18 3 3 9.29520 0.21281 0.00383 22 18 4 4 -9.13711 -0.20626 -0.00371 22 18 5 5 -1.08921 -0.02420 -0.00044 22 18 6 6 -12.13452 -0.23912 -0.00430 22 18 7 7 -1.51749 -0.01692 -0.00030 22 18 8 8 2.74614 0.02999 0.00054 22 18 9 9 -4.20249 -0.04368 -0.00079 22 18 10 10 0.25099 0.00255 0.00005 22 18 11 11 -1.71268 -0.01659 -0.00030 22 18 12 12 0.74114 0.00693 0.00012 22 18 13 13 0.83638 0.00713 0.00013 22 18 14 14 1.49994 0.01199 0.00022 22 18 16 16 2.48686 0.01852 0.00033 22 18 17 17 6.83099 0.04405 0.00079 22 18 18 2 -0.55657 -0.00632 -0.00011 22 18 18 4 -0.79356 -0.00892 -0.00016 22 18 18 6 -1.06865 -0.01122 -0.00020 22 18 18 7 -0.56071 -0.00443 -0.00008 22 18 18 8 3.68267 0.02879 0.00052 22 18 18 9 4.77502 0.03642 0.00066 22 18 18 10 1.22024 0.00921 0.00017 22 18 18 11 -1.04359 -0.00768 -0.00014 22 18 18 12 7.62737 0.05520 0.00099 22 18 18 13 3.50197 0.02420 0.00044 22 18 18 14 1.26541 0.00846 0.00015 22 18 18 15 1.00338 0.00661 0.00012 22 18 18 16 -3.36794 -0.02175 -0.00039 22 18 18 17 -4.30758 -0.02588 -0.00047 22 18 18 18 5.61888 0.03146 0.00057 22 19 1 1 19.59862 0.53973 0.00971 22 19 2 2 -1.05925 -0.02373 -0.00043 22 19 3 3 -3.82213 -0.08508 -0.00153 22 19 4 4 9.07815 0.19925 0.00358 22 19 5 5 3.11319 0.06726 0.00121 22 19 6 6 33.03122 0.63287 0.01138 22 19 8 8 -1.30685 -0.01388 -0.00025 22 19 10 10 -2.36895 -0.02341 -0.00042 22 19 11 11 0.45211 0.00426 0.00008 22 19 12 12 0.32330 0.00294 0.00005 22 19 13 13 -4.31195 -0.03576 -0.00064 22 19 14 14 -5.13818 -0.03992 -0.00072 22 19 15 15 -1.09732 -0.00827 -0.00015 22 19 16 16 -1.76601 -0.01279 -0.00023 22 19 17 17 -14.07252 -0.08823 -0.00159 22 19 18 18 -3.13780 -0.01708 -0.00031 22 19 19 2 -1.24047 -0.01332 -0.00024 22 19 19 3 0.79030 0.00846 0.00015 22 19 19 4 -1.18735 -0.01262 -0.00023 22 19 19 6 -1.23950 -0.01231 -0.00022 22 19 19 7 0.83266 0.00622 0.00011 22 19 19 8 4.79859 0.03547 0.00064 22 19 19 9 0.64669 0.00466 0.00008 22 19 19 12 6.75689 0.04623 0.00083 22 19 19 13 -0.57171 -0.00373 -0.00007 22 19 19 14 -5.03682 -0.03185 -0.00057 22 19 19 15 0.91881 0.00572 0.00010 22 19 19 16 -0.80075 -0.00489 -0.00009 22 19 19 17 -10.75282 -0.06108 -0.00110 22 19 19 18 5.49750 0.02910 0.00052 22 19 19 19 -8.48387 -0.04366 -0.00079 22 20 1 1 -160.86639 -3.24730 -0.05841 22 20 2 2 3.26541 0.05362 0.00096 22 20 3 3 2.10503 0.03435 0.00062 22 20 4 4 6.73106 0.10829 0.00195 22 20 5 5 2.93146 0.04643 0.00084 22 20 6 6 -13.05339 -0.18332 -0.00330 22 20 8 8 -0.61041 -0.00475 -0.00009 22 20 9 9 4.13693 0.03064 0.00055 22 20 10 10 12.15704 0.08808 0.00158 22 20 12 12 -4.55366 -0.03037 -0.00055 22 20 13 13 7.96019 0.04839 0.00087 22 20 14 14 5.05878 0.02881 0.00052 22 20 15 15 8.52946 0.04713 0.00085 22 20 16 16 11.76846 0.06247 0.00112 22 20 18 18 -1.53715 -0.00613 -0.00011 22 20 20 1 -0.88136 -0.00564 -0.00010 22 20 20 7 -0.52007 -0.00209 -0.00004 22 20 20 9 -0.84638 -0.00328 -0.00006 22 20 20 10 4.43517 0.01699 0.00031 22 20 20 11 -0.94372 -0.00353 -0.00006 22 20 20 12 4.24832 0.01562 0.00028 22 20 20 13 3.86641 0.01357 0.00024 22 20 20 15 -1.75895 -0.00589 -0.00011 22 20 20 16 2.03300 0.00667 0.00012 22 20 20 17 0.75264 0.00230 0.00004 22 20 20 18 2.83007 0.00805 0.00014 22 20 20 20 9.59588 0.01945 0.00035 22 21 1 1 -1426.39387 -24.89705 -0.44781 22 21 2 2 0.21804 0.00310 0.00006 22 21 3 3 -1.28917 -0.01819 -0.00033 22 21 4 4 3.26590 0.04543 0.00082 22 21 5 5 8.41599 0.11525 0.00207 22 21 6 6 62.51011 0.75910 0.01365 22 21 7 7 -1.91237 -0.01314 -0.00024 22 21 8 8 -2.42588 -0.01632 -0.00029 22 21 9 9 27.58432 0.17668 0.00318 22 21 10 10 89.77405 0.56238 0.01012 22 21 11 11 18.60413 0.11102 0.00200 22 21 12 12 1.41594 0.00816 0.00015 22 21 13 13 98.72437 0.51890 0.00933 22 21 14 14 35.99679 0.17726 0.00319 22 21 15 15 7.99601 0.03821 0.00069 22 21 16 16 91.64953 0.42066 0.00757 22 21 17 17 -1.57793 -0.00627 -0.00011 22 21 18 18 -2.26309 -0.00781 -0.00014 22 21 19 19 -2.88833 -0.00942 -0.00017 22 21 20 20 76.12963 0.13341 0.00240 22 21 21 1 -57.85941 -0.27669 -0.00498 22 21 21 2 -0.64328 -0.00277 -0.00005 22 21 21 3 0.69256 0.00298 0.00005 22 21 21 4 -3.87780 -0.01656 -0.00030 22 21 21 5 -7.73803 -0.03278 -0.00059 22 21 21 6 -0.91400 -0.00365 -0.00007 22 21 21 7 -11.55318 -0.03467 -0.00062 22 21 21 8 7.37457 0.02190 0.00039 22 21 21 9 40.48941 0.11729 0.00211 22 21 21 10 -50.78760 -0.14550 -0.00262 22 21 21 11 59.40444 0.16611 0.00299 22 21 21 12 13.07621 0.03594 0.00065 22 21 21 13 -113.25009 -0.29719 -0.00535 22 21 21 14 90.21257 0.22915 0.00412 22 21 21 15 -33.79572 -0.08456 -0.00152 22 21 21 16 -124.63005 -0.30563 -0.00550 22 21 21 17 -8.39391 -0.01915 -0.00034 22 21 21 18 77.26368 0.16427 0.00295 22 21 21 19 -88.87521 -0.18372 -0.00330 22 21 21 20 614.75687 0.93153 0.01675 22 21 21 21 5209.94625 6.82618 0.12278 22 22 1 1 -566.29384 -8.98918 -0.16168 22 22 2 1 5.44084 0.07790 0.00140 22 22 2 2 -11.64099 -0.15032 -0.00270 22 22 3 1 6.99255 0.09979 0.00179 22 22 3 2 -9.41655 -0.12121 -0.00218 22 22 3 3 -14.64471 -0.18791 -0.00338 22 22 4 1 -1.35513 -0.01920 -0.00035 22 22 4 3 2.61813 0.03336 0.00060 22 22 4 4 -5.57239 -0.07050 -0.00127 22 22 5 2 0.53120 0.00674 0.00012 22 22 5 3 1.88378 0.02381 0.00043 22 22 5 5 -11.42205 -0.14225 -0.00256 22 22 6 2 -1.24473 -0.01486 -0.00027 22 22 6 3 1.14507 0.01363 0.00025 22 22 6 4 0.54413 0.00643 0.00012 22 22 6 6 -110.31925 -1.21834 -0.02191 22 22 7 2 -1.43141 -0.01286 -0.00023 22 22 7 3 -2.11649 -0.01895 -0.00034 22 22 7 5 2.27711 0.02009 0.00036 22 22 7 7 -0.62248 -0.00389 -0.00007 22 22 8 4 -1.59116 -0.01400 -0.00025 22 22 8 5 -0.56983 -0.00497 -0.00009 22 22 8 8 1.07851 0.00660 0.00012 22 22 9 1 -4.27852 -0.04114 -0.00074 22 22 9 2 -2.18399 -0.01894 -0.00034 22 22 9 3 -2.54972 -0.02204 -0.00040 22 22 9 4 0.39325 0.00338 0.00006 22 22 9 5 1.28549 0.01095 0.00020 22 22 9 7 -2.99611 -0.01808 -0.00033 22 22 9 9 17.50621 0.10197 0.00183 22 22 10 1 4.89125 0.04651 0.00084 22 22 10 2 0.73537 0.00631 0.00011 22 22 10 4 1.31878 0.01120 0.00020 22 22 10 5 0.81569 0.00687 0.00012 22 22 10 7 -1.30919 -0.00781 -0.00014 22 22 10 8 2.24752 0.01327 0.00024 22 22 10 9 -18.58679 -0.10707 -0.00193 22 22 10 10 33.43076 0.19046 0.00343 22 22 11 1 -2.43687 -0.02262 -0.00041 22 22 11 3 1.64941 0.01376 0.00025 22 22 11 4 -1.67374 -0.01387 -0.00025 22 22 11 5 -0.54565 -0.00449 -0.00008 22 22 11 7 0.56217 0.00327 0.00006 22 22 11 8 -0.60366 -0.00348 -0.00006 22 22 11 9 8.99574 0.05058 0.00091 22 22 11 10 -16.30296 -0.09065 -0.00163 22 22 11 11 11.45508 0.06217 0.00112 22 22 12 1 -0.87397 -0.00797 -0.00014 22 22 12 3 -0.62737 -0.00515 -0.00009 22 22 12 4 -1.46458 -0.01193 -0.00021 22 22 12 5 0.64573 0.00522 0.00009 22 22 12 6 1.17876 0.00897 0.00016 22 22 12 7 -1.07637 -0.00616 -0.00011 22 22 12 9 -1.32542 -0.00733 -0.00013 22 22 12 10 7.40788 0.04049 0.00073 22 22 12 11 -4.03481 -0.02152 -0.00039 22 22 12 12 2.70140 0.01417 0.00025 22 22 13 1 -0.99991 -0.00871 -0.00016 22 22 13 2 -2.13372 -0.01676 -0.00030 22 22 13 3 -1.03110 -0.00808 -0.00015 22 22 13 6 -1.56887 -0.01140 -0.00021 22 22 13 7 -0.49867 -0.00273 -0.00005 22 22 13 8 2.73369 0.01479 0.00027 22 22 13 9 -21.42468 -0.11305 -0.00203 22 22 13 10 37.25506 0.19441 0.00350 22 22 13 11 -20.36596 -0.10373 -0.00187 22 22 13 12 8.33923 0.04175 0.00075 22 22 13 13 43.51753 0.20801 0.00374 22 22 14 1 1.63482 0.01378 0.00025 22 22 14 2 0.38430 0.00292 0.00005 22 22 14 3 2.08886 0.01583 0.00028 22 22 14 4 -1.19677 -0.00901 -0.00016 22 22 14 5 0.95930 0.00716 0.00013 22 22 14 6 -2.21276 -0.01556 -0.00028 22 22 14 8 -1.09346 -0.00572 -0.00010 22 22 14 9 13.45614 0.06873 0.00124 22 22 14 10 -22.25315 -0.11240 -0.00202 22 22 14 11 12.14035 0.05985 0.00108 22 22 14 12 -3.41218 -0.01654 -0.00030 22 22 14 13 -21.97763 -0.10169 -0.00183 22 22 14 14 14.30272 0.06405 0.00115 22 22 15 1 4.99543 0.04149 0.00075 22 22 15 2 0.88541 0.00663 0.00012 22 22 15 3 1.20511 0.00900 0.00016 22 22 15 5 0.34978 0.00257 0.00005 22 22 15 6 -0.32414 -0.00225 -0.00004 22 22 15 7 0.94924 0.00495 0.00009 22 22 15 8 1.99671 0.01030 0.00019 22 22 15 9 -2.24492 -0.01129 -0.00020 22 22 15 10 11.87175 0.05907 0.00106 22 22 15 11 -6.39032 -0.03103 -0.00056 22 22 15 12 -0.74409 -0.00355 -0.00006 22 22 15 13 9.22435 0.04204 0.00076 22 22 15 14 -9.49007 -0.04186 -0.00075 22 22 15 15 -14.81788 -0.06439 -0.00116 22 22 16 1 0.35544 0.00289 0.00005 22 22 16 2 0.51323 0.00377 0.00007 22 22 16 4 0.94574 0.00687 0.00012 22 22 16 6 0.82106 0.00557 0.00010 22 22 16 8 3.06184 0.01548 0.00028 22 22 16 9 -24.41160 -0.12037 -0.00217 22 22 16 10 43.33866 0.21134 0.00380 22 22 16 11 -21.73791 -0.10346 -0.00186 22 22 16 12 5.71646 0.02674 0.00048 22 22 16 13 40.37339 0.18034 0.00324 22 22 16 14 -28.49370 -0.12320 -0.00222 22 22 16 15 -6.74031 -0.02871 -0.00052 22 22 16 16 29.02849 0.12117 0.00218 22 22 17 1 -1.60877 -0.01218 -0.00022 22 22 17 2 0.36916 0.00252 0.00005 22 22 17 3 -0.78532 -0.00535 -0.00010 22 22 17 4 0.62090 0.00420 0.00008 22 22 17 5 -0.50712 -0.00340 -0.00006 22 22 17 6 -2.45429 -0.01550 -0.00028 22 22 17 9 -8.02399 -0.03681 -0.00066 22 22 17 10 13.38253 0.06072 0.00109 22 22 17 11 -5.03042 -0.02228 -0.00040 22 22 17 13 12.77513 0.05310 0.00095 22 22 17 14 -0.71469 -0.00288 -0.00005 22 22 17 15 2.47228 0.00980 0.00018 22 22 17 16 9.95423 0.03866 0.00070 22 22 17 17 22.27568 0.08050 0.00145 22 22 18 2 -0.72390 -0.00461 -0.00008 22 22 18 3 1.00048 0.00635 0.00011 22 22 18 4 -1.11246 -0.00701 -0.00013 22 22 18 5 -0.60712 -0.00380 -0.00007 22 22 18 6 0.41902 0.00247 0.00004 22 22 18 9 -4.07190 -0.01741 -0.00031 22 22 18 10 1.75048 0.00740 0.00013 22 22 18 11 2.17054 0.00896 0.00016 22 22 18 12 3.39600 0.01377 0.00025 22 22 18 13 -1.43027 -0.00554 -0.00010 22 22 18 14 -4.58787 -0.01720 -0.00031 22 22 18 15 -0.88469 -0.00327 -0.00006 22 22 18 16 0.79978 0.00289 0.00005 22 22 18 17 -1.71101 -0.00576 -0.00010 22 22 18 18 2.20479 0.00692 0.00012 22 22 19 1 1.69770 0.01165 0.00021 22 22 19 2 0.59165 0.00366 0.00007 22 22 19 3 -0.57560 -0.00355 -0.00006 22 22 19 4 0.53605 0.00328 0.00006 22 22 19 8 -1.30367 -0.00555 -0.00010 22 22 19 9 2.21164 0.00919 0.00017 22 22 19 10 -5.73931 -0.02359 -0.00042 22 22 19 11 1.37125 0.00550 0.00010 22 22 19 12 1.04472 0.00412 0.00007 22 22 19 14 5.92808 0.02161 0.00039 22 22 19 15 0.64461 0.00231 0.00004 22 22 19 16 -5.43334 -0.01912 -0.00034 22 22 19 17 10.85261 0.03553 0.00064 22 22 19 18 -11.37675 -0.03471 -0.00062 22 22 19 19 6.66905 0.01978 0.00036 22 22 20 1 -5.37927 -0.02706 -0.00049 22 22 20 5 -0.65888 -0.00294 -0.00005 22 22 20 9 -0.90704 -0.00276 -0.00005 22 22 20 10 1.10377 0.00333 0.00006 22 22 20 13 -3.34409 -0.00923 -0.00017 22 22 20 14 0.82386 0.00220 0.00004 22 22 20 19 -8.21798 -0.01787 -0.00032 22 22 20 20 30.94532 0.04932 0.00089 22 22 21 1 -19.49469 -0.08478 -0.00152 22 22 21 4 -1.44770 -0.00562 -0.00010 22 22 21 5 -3.31179 -0.01276 -0.00023 22 22 21 6 0.92560 0.00336 0.00006 22 22 21 7 -3.67746 -0.01004 -0.00018 22 22 21 9 29.62508 0.07805 0.00140 22 22 21 10 -55.14279 -0.14367 -0.00258 22 22 21 11 39.12077 0.09948 0.00179 22 22 21 12 -5.66400 -0.01416 -0.00025 22 22 21 13 -73.32055 -0.17498 -0.00315 22 22 21 14 52.40539 0.12106 0.00218 22 22 21 15 -14.61853 -0.03326 -0.00060 22 22 21 16 -77.85029 -0.17362 -0.00312 22 22 21 17 -4.09405 -0.00850 -0.00015 22 22 21 18 29.76911 0.05756 0.00104 22 22 21 19 -24.51740 -0.04609 -0.00083 22 22 21 20 225.28814 0.31046 0.00558 22 22 21 21 2023.78894 2.41146 0.04337 22 22 22 1 -5.17744 -0.02048 -0.00037 22 22 22 5 -2.02036 -0.00708 -0.00013 22 22 22 6 -1.08132 -0.00357 -0.00006 22 22 22 7 -1.28010 -0.00318 -0.00006 22 22 22 8 1.24865 0.00307 0.00006 22 22 22 9 26.10787 0.06255 0.00113 22 22 22 10 -33.38842 -0.07911 -0.00142 22 22 22 11 20.61469 0.04768 0.00086 22 22 22 12 2.89843 0.00659 0.00012 22 22 22 13 -40.92208 -0.08882 -0.00160 22 22 22 14 18.56945 0.03901 0.00070 22 22 22 16 -40.21248 -0.08156 -0.00147 22 22 22 17 -19.58137 -0.03695 -0.00066 22 22 22 18 13.62993 0.02397 0.00043 22 22 22 19 -15.32062 -0.02619 -0.00047 22 22 22 20 82.92754 0.10393 0.00187 22 22 22 21 774.25596 0.83901 0.01509 22 22 22 22 369.89314 0.36453 0.00656 23 1 1 1 -1.60896 -0.09448 -0.00170 23 2 1 1 -0.16782 -0.00889 -0.00016 23 2 2 1 0.11674 0.00558 0.00010 23 2 2 2 -3.26066 -0.14050 -0.00253 23 3 2 2 5.67380 0.24369 0.00438 23 3 3 1 0.09112 0.00433 0.00008 23 3 3 2 -1.61345 -0.06908 -0.00124 23 3 3 3 3.66713 0.15650 0.00281 23 4 1 1 -0.47114 -0.02470 -0.00044 23 4 2 2 -3.09371 -0.13194 -0.00237 23 4 3 3 -2.48765 -0.10542 -0.00190 23 4 4 1 0.04431 0.00207 0.00004 23 4 4 2 -0.11616 -0.00490 -0.00009 23 4 4 3 -0.14613 -0.00615 -0.00011 23 4 4 4 -2.51773 -0.10520 -0.00189 23 5 1 1 -0.57622 -0.02997 -0.00054 23 5 2 2 2.83326 0.11989 0.00216 23 5 3 3 3.41369 0.14353 0.00258 23 5 4 4 -0.16663 -0.00691 -0.00012 23 5 5 1 0.10350 0.00477 0.00009 23 5 5 2 0.39287 0.01633 0.00029 23 5 5 3 1.35618 0.05618 0.00101 23 5 5 5 -8.62969 -0.35217 -0.00633 23 6 1 1 0.27768 0.01360 0.00024 23 6 2 2 -0.21861 -0.00871 -0.00016 23 6 3 3 -0.11484 -0.00455 -0.00008 23 6 4 4 -0.08352 -0.00326 -0.00006 23 6 6 2 -0.66755 -0.02460 -0.00044 23 6 6 3 0.51117 0.01878 0.00034 23 6 6 4 -0.87267 -0.03183 -0.00057 23 6 6 5 -0.22283 -0.00806 -0.00015 23 6 6 6 -20.02503 -0.68241 -0.01227 23 7 1 1 -1.29497 -0.04772 -0.00086 23 7 2 2 -23.85510 -0.71508 -0.01286 23 7 3 3 -37.23553 -1.10906 -0.01995 23 7 4 4 5.04137 0.14805 0.00266 23 7 5 5 51.05037 1.47585 0.02655 23 7 6 6 -0.63530 -0.01629 -0.00029 23 7 7 1 0.11603 0.00268 0.00005 23 7 7 2 -4.85942 -0.10134 -0.00182 23 7 7 3 -5.69926 -0.11847 -0.00213 23 7 7 4 1.30275 0.02689 0.00048 23 7 7 5 -4.46713 -0.09149 -0.00165 23 7 7 6 1.02389 0.01975 0.00036 23 7 7 7 2.73805 0.03972 0.00071 23 8 1 1 3.12086 0.11379 0.00205 23 8 2 2 -9.42254 -0.27950 -0.00503 23 8 3 3 -11.40484 -0.33614 -0.00605 23 8 4 4 22.08300 0.64175 0.01154 23 8 5 5 -15.97546 -0.45702 -0.00822 23 8 6 6 6.53273 0.16572 0.00298 23 8 7 7 -1.09389 -0.01570 -0.00028 23 8 8 2 8.83886 0.18049 0.00325 23 8 8 3 -7.90720 -0.16095 -0.00289 23 8 8 4 4.39521 0.08884 0.00160 23 8 8 5 -1.03634 -0.02078 -0.00037 23 8 8 6 1.93228 0.03649 0.00066 23 8 8 8 0.16449 0.00231 0.00004 23 9 1 1 -20.54532 -0.73087 -0.01315 23 9 2 2 -2.93660 -0.08498 -0.00153 23 9 3 3 -2.46969 -0.07102 -0.00128 23 9 4 4 -2.73528 -0.07755 -0.00139 23 9 5 5 -32.42898 -0.90509 -0.01628 23 9 7 7 5.09800 0.07140 0.00128 23 9 8 8 0.51270 0.00703 0.00013 23 9 9 1 0.35034 0.00755 0.00014 23 9 9 2 -0.61725 -0.01200 -0.00022 23 9 9 3 -1.13286 -0.02195 -0.00039 23 9 9 4 0.11673 0.00225 0.00004 23 9 9 5 1.00899 0.01926 0.00035 23 9 9 6 1.19009 0.02139 0.00038 23 9 9 7 3.36995 0.04557 0.00082 23 9 9 8 -0.39854 -0.00533 -0.00010 23 9 9 9 9.29943 0.12140 0.00218 23 10 1 1 39.33436 1.38380 0.02489 23 10 2 2 4.96333 0.14205 0.00255 23 10 3 3 8.90118 0.25312 0.00455 23 10 4 4 -5.23261 -0.14672 -0.00264 23 10 5 5 -18.30930 -0.50536 -0.00909 23 10 6 6 -1.90462 -0.04662 -0.00084 23 10 7 7 -4.96501 -0.06877 -0.00124 23 10 8 8 0.79911 0.01084 0.00019 23 10 9 9 1.18090 0.01525 0.00027 23 10 10 1 -2.12902 -0.04487 -0.00081 23 10 10 2 1.01608 0.01931 0.00035 23 10 10 3 -0.12760 -0.00242 -0.00004 23 10 10 4 0.29596 0.00557 0.00010 23 10 10 5 3.70850 0.06923 0.00125 23 10 10 6 1.33554 0.02348 0.00042 23 10 10 7 -2.57656 -0.03407 -0.00061 23 10 10 8 0.33940 0.00444 0.00008 23 10 10 9 10.55278 0.13473 0.00242 23 10 10 10 -4.86922 -0.06148 -0.00111 23 11 1 1 -13.09207 -0.44954 -0.00809 23 11 2 2 -16.48238 -0.46041 -0.00828 23 11 3 3 -18.00559 -0.49975 -0.00899 23 11 4 4 -7.07688 -0.19367 -0.00348 23 11 5 5 -36.07139 -0.97176 -0.01748 23 11 6 6 -5.59031 -0.13355 -0.00240 23 11 7 7 7.53593 0.10188 0.00183 23 11 8 8 9.77675 0.12943 0.00233 23 11 9 9 7.37461 0.09292 0.00167 23 11 10 10 8.01529 0.09878 0.00178 23 11 11 2 1.33237 0.02413 0.00043 23 11 11 3 -0.26461 -0.00478 -0.00009 23 11 11 4 1.41214 0.02531 0.00046 23 11 11 5 2.87015 0.05104 0.00092 23 11 11 6 0.58080 0.00973 0.00017 23 11 11 7 -0.84880 -0.01069 -0.00019 23 11 11 8 -0.62433 -0.00778 -0.00014 23 11 11 9 2.84271 0.03457 0.00062 23 11 11 10 1.08001 0.01299 0.00023 23 11 11 11 9.66092 0.11342 0.00204 23 12 1 1 10.26823 0.34658 0.00623 23 12 2 2 -0.11854 -0.00325 -0.00006 23 12 4 4 5.30989 0.14284 0.00257 23 12 5 5 -2.53363 -0.06709 -0.00121 23 12 6 6 -12.36920 -0.29046 -0.00522 23 12 7 7 -2.80311 -0.03725 -0.00067 23 12 8 8 -3.28359 -0.04273 -0.00077 23 12 9 9 0.20589 0.00255 0.00005 23 12 10 10 -0.52719 -0.00639 -0.00011 23 12 11 11 -1.34615 -0.01553 -0.00028 23 12 12 2 1.98978 0.03482 0.00063 23 12 12 3 -1.95351 -0.03407 -0.00061 23 12 12 4 2.14509 0.03715 0.00067 23 12 12 5 0.12673 0.00218 0.00004 23 12 12 6 2.70746 0.04381 0.00079 23 12 12 7 0.83256 0.01013 0.00018 23 12 12 8 3.86510 0.04656 0.00084 23 12 12 9 -1.33217 -0.01566 -0.00028 23 12 12 10 -1.12848 -0.01311 -0.00024 23 12 12 11 1.96027 0.02224 0.00040 23 12 12 12 3.60110 0.04015 0.00072 23 13 1 1 27.12943 0.87424 0.01572 23 13 2 2 5.76367 0.15109 0.00272 23 13 3 3 1.94533 0.05067 0.00091 23 13 4 4 16.67326 0.42822 0.00770 23 13 5 5 8.87766 0.22445 0.00404 23 13 6 6 -2.63174 -0.05900 -0.00106 23 13 7 7 3.03126 0.03846 0.00069 23 13 9 9 -3.86768 -0.04574 -0.00082 23 13 10 10 -9.56678 -0.11064 -0.00199 23 13 11 11 -3.45679 -0.03809 -0.00069 23 13 12 12 -5.25226 -0.05591 -0.00101 23 13 13 1 0.52657 0.00931 0.00017 23 13 13 2 0.16892 0.00269 0.00005 23 13 13 3 0.17271 0.00275 0.00005 23 13 13 5 1.17283 0.01837 0.00033 23 13 13 6 -1.80894 -0.02668 -0.00048 23 13 13 7 0.98439 0.01092 0.00020 23 13 13 8 -4.47493 -0.04913 -0.00088 23 13 13 9 6.71635 0.07195 0.00129 23 13 13 10 -6.69079 -0.07088 -0.00127 23 13 13 11 3.29338 0.03405 0.00061 23 13 13 12 -0.96179 -0.00978 -0.00018 23 13 13 13 -10.52808 -0.10216 -0.00184 23 14 1 1 -11.83159 -0.36905 -0.00664 23 14 2 2 28.14324 0.71413 0.01284 23 14 3 3 29.24940 0.73746 0.01326 23 14 4 4 26.42190 0.65685 0.01181 23 14 5 5 21.47399 0.52551 0.00945 23 14 6 6 6.67532 0.14486 0.00261 23 14 7 7 -11.98618 -0.14720 -0.00265 23 14 8 8 -10.11218 -0.12160 -0.00219 23 14 9 9 -2.04315 -0.02339 -0.00042 23 14 10 10 3.55986 0.03985 0.00072 23 14 11 11 -2.93645 -0.03132 -0.00056 23 14 12 12 -4.97447 -0.05126 -0.00092 23 14 13 13 -1.40703 -0.01322 -0.00024 23 14 14 1 1.54886 0.02566 0.00046 23 14 14 2 -0.35625 -0.00532 -0.00010 23 14 14 3 1.71744 0.02558 0.00046 23 14 14 4 -0.86633 -0.01281 -0.00023 23 14 14 5 1.97647 0.02900 0.00052 23 14 14 6 1.64343 0.02271 0.00041 23 14 14 7 3.08187 0.03204 0.00058 23 14 14 8 -2.69411 -0.02771 -0.00050 23 14 14 9 3.24186 0.03254 0.00059 23 14 14 10 -3.86116 -0.03832 -0.00069 23 14 14 11 2.70954 0.02625 0.00047 23 14 14 12 -0.68293 -0.00650 -0.00012 23 14 14 13 -3.66723 -0.03334 -0.00060 23 14 14 14 -6.40948 -0.05640 -0.00101 23 15 1 1 1.00198 0.03079 0.00055 23 15 2 2 4.39810 0.10993 0.00198 23 15 3 3 4.93676 0.12261 0.00221 23 15 4 4 3.42740 0.08393 0.00151 23 15 5 5 3.04210 0.07333 0.00132 23 15 6 6 0.30838 0.00659 0.00012 23 15 7 7 -1.61476 -0.01953 -0.00035 23 15 8 8 -0.81646 -0.00967 -0.00017 23 15 9 9 -3.81479 -0.04301 -0.00077 23 15 10 10 -3.01962 -0.03330 -0.00060 23 15 11 11 -1.73674 -0.01824 -0.00033 23 15 12 12 -1.56892 -0.01592 -0.00029 23 15 13 13 -1.68298 -0.01557 -0.00028 23 15 14 14 0.76702 0.00665 0.00012 23 15 15 2 0.21494 0.00312 0.00006 23 15 15 3 -0.99496 -0.01438 -0.00026 23 15 15 5 0.46951 0.00669 0.00012 23 15 15 6 0.25686 0.00344 0.00006 23 15 15 8 0.27137 0.00271 0.00005 23 15 15 9 1.70014 0.01656 0.00030 23 15 15 10 -1.20431 -0.01160 -0.00021 23 15 15 11 0.84044 0.00790 0.00014 23 15 15 12 -0.96675 -0.00893 -0.00016 23 15 15 13 0.23666 0.00209 0.00004 23 15 15 14 -1.28216 -0.01095 -0.00020 23 15 15 15 -6.72845 -0.05659 -0.00102 23 16 1 1 21.06540 0.63436 0.01141 23 16 2 2 -16.61531 -0.40704 -0.00732 23 16 3 3 -16.80569 -0.40907 -0.00736 23 16 4 4 -15.64157 -0.37541 -0.00675 23 16 5 5 -16.85385 -0.39819 -0.00716 23 16 6 6 0.41210 0.00863 0.00016 23 16 7 7 8.71822 0.10337 0.00186 23 16 8 8 5.89094 0.06839 0.00123 23 16 10 10 -5.38025 -0.05815 -0.00105 23 16 11 11 1.39752 0.01439 0.00026 23 16 12 12 3.82763 0.03808 0.00068 23 16 13 13 -1.97349 -0.01790 -0.00032 23 16 14 14 2.12266 0.01803 0.00032 23 16 15 15 -0.85821 -0.00707 -0.00013 23 16 16 1 -0.23031 -0.00356 -0.00006 23 16 16 2 0.21370 0.00298 0.00005 23 16 16 5 0.17799 0.00243 0.00004 23 16 16 6 -1.26533 -0.01630 -0.00029 23 16 16 7 -1.42348 -0.01379 -0.00025 23 16 16 8 0.98303 0.00943 0.00017 23 16 16 9 3.84300 0.03595 0.00065 23 16 16 10 -6.18218 -0.05719 -0.00103 23 16 16 11 2.95787 0.02671 0.00048 23 16 16 12 -1.53322 -0.01361 -0.00024 23 16 16 13 -5.32426 -0.04512 -0.00081 23 16 16 14 -0.56921 -0.00467 -0.00008 23 17 1 1 10.69513 0.29967 0.00539 23 17 2 2 -15.47465 -0.35272 -0.00634 23 17 3 3 -21.21270 -0.48043 -0.00864 23 17 4 4 -0.17958 -0.00401 -0.00007 23 17 5 5 -45.40912 -0.99822 -0.01795 23 17 6 6 55.84551 1.08863 0.01958 23 17 7 7 16.80253 0.18536 0.00333 23 17 8 8 -1.40828 -0.01521 -0.00027 23 17 9 9 7.47448 0.07685 0.00138 23 17 10 10 3.29318 0.03312 0.00060 23 17 11 11 4.08265 0.03911 0.00070 23 17 12 12 2.89357 0.02678 0.00048 23 17 13 13 -0.84310 -0.00711 -0.00013 23 17 14 14 1.66386 0.01315 0.00024 23 17 16 16 -0.35569 -0.00262 -0.00005 23 17 17 1 0.20998 0.00281 0.00005 23 17 17 2 1.43842 0.01734 0.00031 23 17 17 4 2.55083 0.03044 0.00055 23 17 17 5 3.65484 0.04328 0.00078 23 17 17 6 -0.80307 -0.00895 -0.00016 23 17 17 7 -2.11594 -0.01775 -0.00032 23 17 17 8 -0.43744 -0.00363 -0.00007 23 17 17 9 4.17367 0.03380 0.00061 23 17 17 10 1.02594 0.00822 0.00015 23 17 17 11 7.99261 0.06248 0.00112 23 17 17 12 -0.58144 -0.00447 -0.00008 23 17 17 13 -8.33719 -0.06116 -0.00110 23 17 17 14 -14.69220 -0.10433 -0.00188 23 17 17 16 10.09526 0.06921 0.00124 23 17 17 17 -10.80032 -0.06889 -0.00124 23 18 1 1 11.55864 0.30177 0.00543 23 18 2 2 17.08782 0.36293 0.00653 23 18 3 3 5.06406 0.10687 0.00192 23 18 4 4 46.41299 0.96577 0.01737 23 18 5 5 -40.42539 -0.82805 -0.01489 23 18 6 6 -6.25722 -0.11366 -0.00204 23 18 7 7 13.71194 0.14095 0.00254 23 18 8 8 -22.00919 -0.22153 -0.00398 23 18 9 9 5.47930 0.05250 0.00094 23 18 10 10 1.25273 0.01174 0.00021 23 18 11 11 0.32368 0.00289 0.00005 23 18 12 12 -11.64139 -0.10040 -0.00181 23 18 13 13 -2.63539 -0.02072 -0.00037 23 18 15 15 -0.61091 -0.00437 -0.00008 23 18 16 16 -1.02729 -0.00705 -0.00013 23 18 17 17 4.80804 0.02858 0.00051 23 18 18 2 2.27212 0.02379 0.00043 23 18 18 3 -0.86417 -0.00902 -0.00016 23 18 18 4 3.56720 0.03696 0.00066 23 18 18 5 1.35344 0.01392 0.00025 23 18 18 6 4.15418 0.04022 0.00072 23 18 18 7 2.71467 0.01977 0.00036 23 18 18 8 8.14357 0.05869 0.00106 23 18 18 9 1.11173 0.00782 0.00014 23 18 18 10 0.54614 0.00380 0.00007 23 18 18 11 15.71189 0.10664 0.00192 23 18 18 12 -6.25604 -0.04174 -0.00075 23 18 18 13 -2.78897 -0.01776 -0.00032 23 18 18 14 -13.88636 -0.08561 -0.00154 23 18 18 15 -0.99405 -0.00604 -0.00011 23 18 18 16 10.28476 0.06122 0.00110 23 18 18 17 12.66247 0.07013 0.00126 23 18 18 18 -18.40082 -0.09496 -0.00171 23 19 1 1 -14.73862 -0.37414 -0.00673 23 19 2 2 -18.83237 -0.38890 -0.00699 23 19 3 3 -9.63295 -0.19766 -0.00356 23 19 4 4 -43.39736 -0.87801 -0.01579 23 19 5 5 25.25578 0.50300 0.00905 23 19 6 6 21.58922 0.38129 0.00686 23 19 7 7 -6.97504 -0.06971 -0.00125 23 19 8 8 21.86770 0.21401 0.00385 23 19 9 9 -3.17991 -0.02962 -0.00053 23 19 10 10 -0.93093 -0.00848 -0.00015 23 19 11 11 1.22344 0.01062 0.00019 23 19 12 12 6.60596 0.05540 0.00100 23 19 13 13 3.37499 0.02580 0.00046 23 19 14 14 1.63619 0.01172 0.00021 23 19 16 16 1.61953 0.01081 0.00019 23 19 17 17 -14.97287 -0.08653 -0.00156 23 19 18 18 18.63579 0.09351 0.00168 23 19 19 2 0.96365 0.00954 0.00017 23 19 19 3 -0.64221 -0.00634 -0.00011 23 19 19 4 3.57447 0.03502 0.00063 23 19 19 5 0.81574 0.00793 0.00014 23 19 19 6 -1.50317 -0.01376 -0.00025 23 19 19 7 -1.34036 -0.00923 -0.00017 23 19 19 8 -0.54866 -0.00374 -0.00007 23 19 19 9 1.24229 0.00826 0.00015 23 19 19 10 1.82238 0.01198 0.00022 23 19 19 11 5.74617 0.03687 0.00066 23 19 19 12 2.56755 0.01619 0.00029 23 19 19 13 -10.60298 -0.06385 -0.00115 23 19 19 14 -14.20050 -0.08277 -0.00149 23 19 19 15 -2.26987 -0.01303 -0.00023 23 19 19 16 9.92001 0.05582 0.00100 23 19 19 17 -2.97444 -0.01557 -0.00028 23 19 19 18 -19.51636 -0.09521 -0.00171 23 19 19 19 18.79213 0.08914 0.00160 23 20 1 1 78.38840 1.45860 0.02623 23 20 2 2 -1.82090 -0.02756 -0.00050 23 20 3 3 -0.78649 -0.01183 -0.00021 23 20 4 4 -4.90670 -0.07277 -0.00131 23 20 5 5 0.80533 0.01176 0.00021 23 20 6 6 59.84440 0.77472 0.01393 23 20 7 7 0.28584 0.00209 0.00004 23 20 8 8 2.24728 0.01612 0.00029 23 20 9 9 -1.56180 -0.01066 -0.00019 23 20 10 10 -4.98137 -0.03327 -0.00060 23 20 11 11 -1.78842 -0.01138 -0.00020 23 20 12 12 -0.98422 -0.00605 -0.00011 23 20 13 13 -4.61090 -0.02584 -0.00046 23 20 14 14 -1.47935 -0.00777 -0.00014 23 20 15 15 1.93134 0.00984 0.00018 23 20 16 16 -3.47995 -0.01703 -0.00031 23 20 17 17 -5.22857 -0.02215 -0.00040 23 20 18 18 1.66434 0.00612 0.00011 23 20 19 19 -1.99099 -0.00692 -0.00012 23 20 20 6 0.99756 0.00491 0.00009 23 20 20 9 2.00248 0.00715 0.00013 23 20 20 10 -2.86317 -0.01011 -0.00018 23 20 20 11 1.78046 0.00614 0.00011 23 20 20 13 -3.07582 -0.00995 -0.00018 23 20 20 16 -2.01362 -0.00609 -0.00011 23 20 20 17 -1.23999 -0.00349 -0.00006 23 20 20 18 -0.97477 -0.00256 -0.00005 23 20 20 19 1.28587 0.00328 0.00006 23 20 20 20 -5.14220 -0.00961 -0.00017 23 21 1 1 613.13388 9.86483 0.17743 23 21 2 2 -15.23685 -0.19943 -0.00359 23 21 3 3 -14.89830 -0.19376 -0.00348 23 21 4 4 -15.66092 -0.20082 -0.00361 23 21 5 5 -8.83598 -0.11154 -0.00201 23 21 6 6 -265.75412 -2.97476 -0.05351 23 21 7 7 6.74102 0.04270 0.00077 23 21 8 8 10.40421 0.06454 0.00116 23 21 9 9 -10.68823 -0.06310 -0.00114 23 21 10 10 -41.68322 -0.24069 -0.00433 23 21 11 11 -6.30976 -0.03471 -0.00062 23 21 12 12 3.05379 0.01623 0.00029 23 21 13 13 -38.82433 -0.18810 -0.00338 23 21 14 14 -6.59449 -0.02993 -0.00054 23 21 15 15 -1.10297 -0.00486 -0.00009 23 21 16 16 -31.11584 -0.13165 -0.00237 23 21 17 17 40.90684 0.14983 0.00269 23 21 18 18 15.73481 0.05004 0.00090 23 21 19 19 28.51757 0.08574 0.00154 23 21 20 20 -36.85580 -0.05954 -0.00107 23 21 21 1 21.75906 0.09592 0.00173 23 21 21 2 0.86319 0.00343 0.00006 23 21 21 4 2.19362 0.00863 0.00016 23 21 21 6 2.67144 0.00982 0.00018 23 21 21 7 5.96195 0.01649 0.00030 23 21 21 8 -8.21087 -0.02247 -0.00040 23 21 21 9 26.16411 0.06987 0.00126 23 21 21 10 -64.24017 -0.16965 -0.00305 23 21 21 11 14.77049 0.03807 0.00068 23 21 21 12 -24.88818 -0.06306 -0.00113 23 21 21 13 -28.12165 -0.06802 -0.00122 23 21 21 14 -2.78690 -0.00653 -0.00012 23 21 21 15 8.84088 0.02039 0.00037 23 21 21 16 -16.60762 -0.03754 -0.00068 23 21 21 17 -14.50595 -0.03051 -0.00055 23 21 21 18 -36.54014 -0.07161 -0.00129 23 21 21 19 53.20485 0.10138 0.00182 23 21 21 20 -297.66576 -0.41577 -0.00748 23 21 21 21 -2295.45905 -2.77230 -0.04986 23 22 1 1 228.34630 3.34117 0.06010 23 22 2 2 1.82416 0.02171 0.00039 23 22 3 3 1.57946 0.01868 0.00034 23 22 4 4 4.10290 0.04785 0.00086 23 22 5 5 -4.14320 -0.04756 -0.00086 23 22 6 6 427.32197 4.35008 0.07824 23 22 8 8 -3.10099 -0.01749 -0.00031 23 22 9 9 -3.18174 -0.01708 -0.00031 23 22 10 10 -13.14296 -0.06902 -0.00124 23 22 11 11 -3.16961 -0.01586 -0.00029 23 22 12 12 -3.29092 -0.01591 -0.00029 23 22 13 13 -17.84765 -0.07864 -0.00141 23 22 14 14 -17.07478 -0.07049 -0.00127 23 22 15 15 -5.22269 -0.02092 -0.00038 23 22 16 16 -17.96775 -0.06913 -0.00124 23 22 17 17 -60.78064 -0.20246 -0.00364 23 22 18 18 -8.93235 -0.02583 -0.00046 23 22 19 19 -32.99151 -0.09020 -0.00162 23 22 20 20 -15.00807 -0.02205 -0.00040 23 22 21 21 -897.49521 -0.98576 -0.01773 23 22 22 1 3.77187 0.01375 0.00025 23 22 22 2 1.17256 0.00386 0.00007 23 22 22 5 0.64553 0.00208 0.00004 23 22 22 6 6.16610 0.01875 0.00034 23 22 22 7 0.95314 0.00218 0.00004 23 22 22 8 -2.09189 -0.00474 -0.00009 23 22 22 10 2.62291 0.00573 0.00010 23 22 22 12 -2.93138 -0.00614 -0.00011 23 22 22 13 15.96230 0.03193 0.00057 23 22 22 14 10.83718 0.02099 0.00038 23 22 22 15 5.75683 0.01098 0.00020 23 22 22 17 26.43482 0.04598 0.00083 23 22 22 18 -9.37348 -0.01519 -0.00027 23 22 22 19 24.32107 0.03833 0.00069 23 22 22 20 -50.76004 -0.05864 -0.00105 23 22 22 21 -266.36773 -0.26607 -0.00479 23 22 22 22 -228.30705 -0.20740 -0.00373 23 23 1 1 -106.63650 -1.43825 -0.02587 23 23 2 1 1.01129 0.01230 0.00022 23 23 2 2 -21.22126 -0.23284 -0.00419 23 23 3 1 1.24213 0.01506 0.00027 23 23 3 2 3.80587 0.04163 0.00075 23 23 3 3 -21.91173 -0.23889 -0.00430 23 23 4 1 -0.27273 -0.00328 -0.00006 23 23 4 2 5.81322 0.06313 0.00114 23 23 4 3 -4.55039 -0.04926 -0.00089 23 23 4 4 -14.44150 -0.15524 -0.00279 23 23 5 2 -0.40193 -0.00433 -0.00008 23 23 5 3 -0.88576 -0.00951 -0.00017 23 23 5 4 -0.57644 -0.00615 -0.00011 23 23 5 5 -21.11362 -0.22342 -0.00402 23 23 6 1 -0.37105 -0.00417 -0.00008 23 23 6 2 -22.05213 -0.22376 -0.00402 23 23 6 3 18.70603 0.18920 0.00340 23 23 6 4 8.01194 0.08047 0.00145 23 23 6 6 -1888.99036 -17.72547 -0.31882 23 23 7 4 -1.18093 -0.00892 -0.00016 23 23 7 5 -0.71345 -0.00535 -0.00010 23 23 7 6 0.49153 0.00347 0.00006 23 23 7 7 6.20727 0.03296 0.00059 23 23 8 1 0.27204 0.00228 0.00004 23 23 8 3 -0.58451 -0.00440 -0.00008 23 23 8 4 -5.85920 -0.04381 -0.00079 23 23 8 6 -2.29575 -0.01604 -0.00029 23 23 8 7 1.09181 0.00574 0.00010 23 23 8 8 11.75726 0.06114 0.00110 23 23 9 1 -2.11732 -0.01730 -0.00031 23 23 9 2 -0.45140 -0.00333 -0.00006 23 23 9 3 0.98159 0.00721 0.00013 23 23 9 5 0.31722 0.00230 0.00004 23 23 9 6 4.01530 0.02736 0.00049 23 23 9 7 -1.56960 -0.00805 -0.00014 23 23 9 8 -1.12046 -0.00568 -0.00010 23 23 9 9 5.25366 0.02600 0.00047 23 23 10 1 3.73763 0.03020 0.00054 23 23 10 2 -0.32238 -0.00235 -0.00004 23 23 10 3 0.43077 0.00313 0.00006 23 23 10 4 0.34974 0.00252 0.00005 23 23 10 5 2.60270 0.01863 0.00034 23 23 10 7 -0.48861 -0.00248 -0.00004 23 23 10 8 -0.69388 -0.00348 -0.00006 23 23 10 9 -5.35073 -0.02619 -0.00047 23 23 10 10 7.86806 0.03809 0.00069 23 23 11 1 -1.64833 -0.01300 -0.00023 23 23 11 2 1.14672 0.00816 0.00015 23 23 11 4 0.77870 0.00548 0.00010 23 23 11 5 1.93700 0.01353 0.00024 23 23 11 6 3.97244 0.02613 0.00047 23 23 11 8 3.39089 0.01660 0.00030 23 23 11 9 1.43262 0.00684 0.00012 23 23 11 10 -5.46360 -0.02581 -0.00046 23 23 11 11 2.20643 0.01017 0.00018 23 23 12 1 0.47329 0.00367 0.00007 23 23 12 2 1.58888 0.01111 0.00020 23 23 12 3 -1.67539 -0.01168 -0.00021 23 23 12 4 -1.77433 -0.01228 -0.00022 23 23 12 5 0.87876 0.00603 0.00011 23 23 12 6 2.81592 0.01821 0.00033 23 23 12 7 -0.73913 -0.00360 -0.00006 23 23 12 9 -1.38659 -0.00651 -0.00012 23 23 12 10 1.00058 0.00465 0.00008 23 23 12 11 -0.68957 -0.00313 -0.00006 23 23 12 12 8.88537 0.03959 0.00071 23 23 13 1 1.92306 0.01423 0.00026 23 23 13 3 -0.43678 -0.00291 -0.00005 23 23 13 4 0.97864 0.00647 0.00012 23 23 13 5 -2.45727 -0.01611 -0.00029 23 23 13 6 7.54530 0.04658 0.00084 23 23 13 7 0.79225 0.00368 0.00007 23 23 13 9 -3.52324 -0.01580 -0.00028 23 23 13 10 7.86326 0.03487 0.00063 23 23 13 11 -4.92398 -0.02131 -0.00038 23 23 13 12 -3.68187 -0.01566 -0.00028 23 23 13 13 21.26936 0.08638 0.00155 23 23 14 1 -0.68687 -0.00492 -0.00009 23 23 14 3 -0.41153 -0.00265 -0.00005 23 23 14 4 0.39195 0.00251 0.00005 23 23 14 5 -1.72648 -0.01096 -0.00020 23 23 14 6 9.22437 0.05512 0.00099 23 23 14 7 1.00488 0.00452 0.00008 23 23 14 8 -4.30470 -0.01915 -0.00034 23 23 14 9 3.65708 0.01587 0.00029 23 23 14 10 -4.20183 -0.01803 -0.00032 23 23 14 11 1.13267 0.00474 0.00009 23 23 14 12 -11.28233 -0.04646 -0.00084 23 23 14 13 18.24639 0.07173 0.00129 23 23 14 14 47.18741 0.17956 0.00323 23 23 15 1 0.54532 0.00385 0.00007 23 23 15 2 0.47295 0.00301 0.00005 23 23 15 3 -0.38804 -0.00246 -0.00004 23 23 15 6 -0.75450 -0.00444 -0.00008 23 23 15 9 0.92019 0.00393 0.00007 23 23 15 10 0.59401 0.00251 0.00005 23 23 15 12 -2.69010 -0.01091 -0.00020 23 23 15 13 3.15366 0.01221 0.00022 23 23 15 14 5.35159 0.02006 0.00036 23 23 15 15 -2.49514 -0.00921 -0.00017 23 23 16 1 1.53991 0.01065 0.00019 23 23 16 3 0.46418 0.00289 0.00005 23 23 16 4 0.91216 0.00563 0.00010 23 23 16 6 -4.72230 -0.02724 -0.00049 23 23 16 7 -0.61180 -0.00266 -0.00005 23 23 16 8 3.21893 0.01382 0.00025 23 23 16 9 -3.41680 -0.01432 -0.00026 23 23 16 10 7.74019 0.03207 0.00058 23 23 16 11 -2.59272 -0.01049 -0.00019 23 23 16 12 5.55170 0.02207 0.00040 23 23 16 13 -5.89596 -0.02238 -0.00040 23 23 16 14 -25.53199 -0.09380 -0.00169 23 23 16 15 -1.94374 -0.00703 -0.00013 23 23 16 16 14.25672 0.05056 0.00091 23 23 17 2 4.57691 0.02657 0.00048 23 23 17 3 -3.09955 -0.01793 -0.00032 23 23 17 4 2.19603 0.01262 0.00023 23 23 17 5 -3.56316 -0.02031 -0.00037 23 23 17 6 42.33252 0.22723 0.00409 23 23 17 7 -1.07274 -0.00433 -0.00008 23 23 17 8 -2.92564 -0.01169 -0.00021 23 23 17 9 4.64150 0.01809 0.00033 23 23 17 10 2.21735 0.00855 0.00015 23 23 17 11 2.77377 0.01044 0.00019 23 23 17 12 -39.18789 -0.14495 -0.00261 23 23 17 13 71.21462 0.25148 0.00452 23 23 17 14 112.80465 0.38558 0.00694 23 23 17 15 8.29350 0.02792 0.00050 23 23 17 16 -39.68575 -0.13096 -0.00236 23 23 17 17 286.86779 0.88082 0.01584 23 23 18 2 -4.40104 -0.02380 -0.00043 23 23 18 3 4.76783 0.02570 0.00046 23 23 18 4 -4.58888 -0.02457 -0.00044 23 23 18 6 -7.41750 -0.03710 -0.00067 23 23 18 7 -2.72460 -0.01025 -0.00018 23 23 18 8 -4.52740 -0.01686 -0.00030 23 23 18 9 -0.95767 -0.00348 -0.00006 23 23 18 10 -1.10412 -0.00397 -0.00007 23 23 18 11 0.81767 0.00287 0.00005 23 23 18 12 17.36040 0.05983 0.00108 23 23 18 13 -13.54195 -0.04456 -0.00080 23 23 18 14 -31.76748 -0.10118 -0.00182 23 23 18 15 -2.50382 -0.00786 -0.00014 23 23 18 16 9.11152 0.02802 0.00050 23 23 18 17 -67.09143 -0.19195 -0.00345 23 23 18 18 34.26170 0.09134 0.00164 23 23 19 2 2.29835 0.01209 0.00022 23 23 19 3 -1.15362 -0.00605 -0.00011 23 23 19 4 3.04837 0.01587 0.00029 23 23 19 5 -1.05583 -0.00545 -0.00010 23 23 19 6 50.63252 0.24623 0.00443 23 23 19 7 2.32082 0.00849 0.00015 23 23 19 8 2.82080 0.01021 0.00018 23 23 19 10 -5.48706 -0.01917 -0.00034 23 23 19 11 -2.43690 -0.00831 -0.00015 23 23 19 12 -26.97093 -0.09038 -0.00163 23 23 19 13 45.31731 0.14499 0.00261 23 23 19 14 84.19589 0.26074 0.00469 23 23 19 15 4.01507 0.01225 0.00022 23 23 19 16 -28.17306 -0.08423 -0.00152 23 23 19 17 199.37037 0.55461 0.00998 23 23 19 18 -59.18699 -0.15342 -0.00276 23 23 19 19 156.94409 0.39555 0.00711 23 23 20 2 -1.68925 -0.00651 -0.00012 23 23 20 4 -0.74577 -0.00285 -0.00005 23 23 20 6 2.03659 0.00726 0.00013 23 23 20 8 1.24725 0.00331 0.00006 23 23 20 9 -2.36576 -0.00612 -0.00011 23 23 20 10 2.48183 0.00635 0.00011 23 23 20 11 -2.45347 -0.00613 -0.00011 23 23 20 13 1.07660 0.00252 0.00005 23 23 20 15 0.95839 0.00214 0.00004 23 23 20 16 3.61385 0.00792 0.00014 23 23 20 17 5.67017 0.01156 0.00021 23 23 20 18 -2.90820 -0.00553 -0.00010 23 23 20 19 2.99884 0.00554 0.00010 23 23 20 20 15.56841 0.02108 0.00038 23 23 21 1 -2.02529 -0.00748 -0.00013 23 23 21 2 2.38615 0.00795 0.00014 23 23 21 4 1.42894 0.00471 0.00008 23 23 21 6 6.31468 0.01946 0.00035 23 23 21 9 -9.45077 -0.02116 -0.00038 23 23 21 10 17.43766 0.03860 0.00069 23 23 21 11 -3.03732 -0.00656 -0.00012 23 23 21 12 8.42710 0.01790 0.00032 23 23 21 13 12.77482 0.02590 0.00047 23 23 21 14 -4.64210 -0.00911 -0.00016 23 23 21 16 8.37260 0.01587 0.00029 23 23 21 17 -7.06671 -0.01246 -0.00022 23 23 21 18 6.04488 0.00993 0.00018 23 23 21 19 -12.62415 -0.02017 -0.00036 23 23 21 20 18.68635 0.02188 0.00039 23 23 21 21 537.64284 0.54433 0.00979 23 23 22 1 -1.14494 -0.00385 -0.00007 23 23 22 2 -3.14950 -0.00955 -0.00017 23 23 22 4 -0.99442 -0.00298 -0.00005 23 23 22 5 -0.81910 -0.00244 -0.00004 23 23 22 6 -18.81684 -0.05275 -0.00095 23 23 22 8 6.00197 0.01252 0.00023 23 23 22 10 5.82608 0.01173 0.00021 23 23 22 11 -3.91510 -0.00769 -0.00014 23 23 22 12 5.49086 0.01061 0.00019 23 23 22 13 -23.46344 -0.04327 -0.00078 23 23 22 14 -30.40040 -0.05427 -0.00098 23 23 22 15 -4.43493 -0.00780 -0.00014 23 23 22 16 18.27228 0.03149 0.00057 23 23 22 17 -32.25027 -0.05171 -0.00093 23 23 22 18 12.84888 0.01920 0.00035 23 23 22 19 -36.15337 -0.05252 -0.00094 23 23 22 20 68.65923 0.07311 0.00132 23 23 22 21 -101.77773 -0.09371 -0.00169 23 23 22 22 469.00516 0.39272 0.00706 23 23 23 2 5.53210 0.01546 0.00028 23 23 23 4 7.22156 0.01997 0.00036 23 23 23 5 5.15532 0.01415 0.00025 23 23 23 6 -17.86012 -0.04615 -0.00083 23 23 23 7 2.44084 0.00474 0.00009 23 23 23 8 -18.20746 -0.03502 -0.00063 23 23 23 9 -5.78060 -0.01085 -0.00020 23 23 23 10 2.15980 0.00401 0.00007 23 23 23 11 17.66843 0.03200 0.00058 23 23 23 12 52.25240 0.09303 0.00167 23 23 23 13 -26.88663 -0.04570 -0.00082 23 23 23 14 -46.04450 -0.07576 -0.00136 23 23 23 15 9.05674 0.01468 0.00026 23 23 23 16 11.43558 0.01817 0.00033 23 23 23 17 -230.55510 -0.34077 -0.00613 23 23 23 18 24.67441 0.03398 0.00061 23 23 23 19 -125.20115 -0.16765 -0.00302 23 23 23 20 -235.47463 -0.23113 -0.00416 23 23 23 21 976.27409 0.82858 0.01490 23 23 23 22 -1693.22328 -1.30691 -0.02351 23 23 23 23 7563.16518 5.38097 0.09678 24 1 1 1 -8.58015 -0.40221 -0.00723 24 2 1 1 -1.73776 -0.07347 -0.00132 24 2 2 1 -0.28824 -0.01099 -0.00020 24 2 2 2 -12.78691 -0.43981 -0.00791 24 3 1 1 -0.91830 -0.03870 -0.00070 24 3 2 2 -0.47803 -0.01639 -0.00029 24 3 3 1 -0.41946 -0.01589 -0.00029 24 3 3 2 -8.91425 -0.30466 -0.00548 24 3 3 3 -1.46915 -0.05005 -0.00090 24 4 1 1 -0.28860 -0.01208 -0.00022 24 4 2 2 -1.84563 -0.06283 -0.00113 24 4 3 3 -0.89832 -0.03039 -0.00055 24 4 4 2 -1.47999 -0.04987 -0.00090 24 4 4 3 0.43637 0.01466 0.00026 24 4 4 4 -0.67666 -0.02257 -0.00041 24 5 1 1 0.08527 0.00354 0.00006 24 5 2 2 -7.04423 -0.23794 -0.00428 24 5 3 3 -8.32478 -0.27940 -0.00503 24 5 4 4 -0.26875 -0.00889 -0.00016 24 5 5 1 -0.86062 -0.03165 -0.00057 24 5 5 2 -6.38923 -0.21194 -0.00381 24 5 5 3 -6.46585 -0.21380 -0.00385 24 5 5 4 0.62977 0.02068 0.00037 24 5 5 5 -1.10952 -0.03614 -0.00065 24 6 1 1 -0.07231 -0.00283 -0.00005 24 6 4 4 -0.26170 -0.00816 -0.00015 24 6 5 5 -0.24014 -0.00737 -0.00013 24 6 6 2 -0.27138 -0.00798 -0.00014 24 6 6 3 0.26673 0.00782 0.00014 24 6 6 4 0.24454 0.00712 0.00013 24 6 6 6 -6.80071 -0.18500 -0.00333 24 7 1 1 -0.98158 -0.02887 -0.00052 24 7 2 2 53.10680 1.27078 0.02286 24 7 3 3 84.90230 2.01866 0.03631 24 7 4 4 8.43695 0.19779 0.00356 24 7 5 5 -143.51136 -3.31190 -0.05957 24 7 6 6 0.57807 0.01183 0.00021 24 7 7 1 0.81146 0.01498 0.00027 24 7 7 2 17.55398 0.29222 0.00526 24 7 7 3 17.00924 0.28225 0.00508 24 7 7 4 -2.91841 -0.04809 -0.00086 24 7 7 5 18.20387 0.29760 0.00535 24 7 7 6 -0.16334 -0.00251 -0.00005 24 7 7 7 -5.40660 -0.06262 -0.00113 24 8 1 1 -16.14255 -0.46986 -0.00845 24 8 2 2 -23.72138 -0.56169 -0.01010 24 8 3 3 -37.53720 -0.88316 -0.01588 24 8 4 4 30.03242 0.69670 0.01253 24 8 5 5 22.91400 0.52327 0.00941 24 8 6 6 -1.35827 -0.02751 -0.00049 24 8 7 7 2.33249 0.02673 0.00048 24 8 8 1 0.15422 0.00279 0.00005 24 8 8 2 8.88819 0.14488 0.00261 24 8 8 3 -5.44059 -0.08840 -0.00159 24 8 8 4 3.01216 0.04860 0.00087 24 8 8 7 -0.54520 -0.00618 -0.00011 24 8 8 8 0.53313 0.00598 0.00011 24 9 1 1 144.51625 4.10384 0.07381 24 9 2 2 54.90614 1.26840 0.02281 24 9 3 3 81.92915 1.88059 0.03383 24 9 4 4 -6.44586 -0.14589 -0.00262 24 9 5 5 -43.28243 -0.96431 -0.01734 24 9 6 6 1.02909 0.02033 0.00037 24 9 7 7 -9.65242 -0.10792 -0.00194 24 9 9 1 4.83526 0.08318 0.00150 24 9 9 2 2.09432 0.03249 0.00058 24 9 9 3 0.69606 0.01077 0.00019 24 9 9 4 0.24036 0.00369 0.00007 24 9 9 5 1.88243 0.02868 0.00052 24 9 9 7 -13.56617 -0.14643 -0.00263 24 9 9 8 3.43338 0.03667 0.00066 24 9 9 9 -47.13263 -0.49115 -0.00883 24 10 1 1 -258.32396 -7.25458 -0.13048 24 10 2 2 -21.06863 -0.48133 -0.00866 24 10 3 3 -23.57712 -0.53521 -0.00963 24 10 4 4 -13.61368 -0.30471 -0.00548 24 10 5 5 -139.72750 -3.07865 -0.05537 24 10 6 6 -0.60345 -0.01179 -0.00021 24 10 7 7 16.09814 0.17800 0.00320 24 10 8 8 -1.04755 -0.01134 -0.00020 24 10 9 9 40.37584 0.41609 0.00748 24 10 10 1 12.54851 0.21112 0.00380 24 10 10 2 2.56543 0.03893 0.00070 24 10 10 3 0.33368 0.00505 0.00009 24 10 10 4 0.43562 0.00654 0.00012 24 10 10 5 4.55282 0.06785 0.00122 24 10 10 7 16.58441 0.17508 0.00315 24 10 10 8 2.97942 0.03112 0.00056 24 10 10 9 -18.61995 -0.18977 -0.00341 24 10 10 10 100.89767 1.01695 0.01829 24 11 1 1 121.09890 3.31934 0.05970 24 11 2 2 1.69614 0.03782 0.00068 24 11 3 3 -4.89180 -0.10838 -0.00195 24 11 4 4 29.36526 0.64151 0.01154 24 11 5 5 -8.29136 -0.17831 -0.00321 24 11 6 6 2.96994 0.05664 0.00102 24 11 7 7 -15.33407 -0.16549 -0.00298 24 11 8 8 3.88547 0.04106 0.00074 24 11 9 9 9.23281 0.09287 0.00167 24 11 10 10 -20.18111 -0.19853 -0.00357 24 11 11 1 4.02573 0.06452 0.00116 24 11 11 3 -0.80250 -0.01156 -0.00021 24 11 11 4 1.60227 0.02293 0.00041 24 11 11 5 -1.64276 -0.02332 -0.00042 24 11 11 7 0.61773 0.00621 0.00011 24 11 11 8 1.75027 0.01742 0.00031 24 11 11 9 -10.33796 -0.10037 -0.00181 24 11 11 10 22.22991 0.21344 0.00384 24 11 11 11 -10.83898 -0.10158 -0.00183 24 12 1 1 -45.32251 -1.22113 -0.02196 24 12 2 2 -22.39483 -0.49086 -0.00883 24 12 3 3 -23.75387 -0.51733 -0.00930 24 12 4 4 17.69251 0.37993 0.00683 24 12 5 5 -51.94547 -1.09806 -0.01975 24 12 6 6 -22.19676 -0.41608 -0.00748 24 12 7 7 7.34804 0.07795 0.00140 24 12 8 8 1.79000 0.01859 0.00033 24 12 9 9 0.72586 0.00718 0.00013 24 12 10 10 25.36935 0.24532 0.00441 24 12 11 11 -1.77621 -0.01636 -0.00029 24 12 12 1 0.37293 0.00578 0.00010 24 12 12 2 3.33660 0.04660 0.00084 24 12 12 3 -2.86979 -0.03996 -0.00072 24 12 12 4 1.23108 0.01702 0.00031 24 12 12 6 0.36440 0.00471 0.00008 24 12 12 7 1.97097 0.01915 0.00034 24 12 12 8 6.28073 0.06039 0.00109 24 12 12 9 -6.02465 -0.05652 -0.00102 24 12 12 10 0.89357 0.00829 0.00015 24 12 12 11 -11.18064 -0.10124 -0.00182 24 12 12 12 31.75459 0.28264 0.00508 24 13 1 1 -231.36836 -5.95170 -0.10705 24 13 2 2 60.01789 1.25596 0.02259 24 13 3 3 61.71781 1.28330 0.02308 24 13 4 4 65.14886 1.33569 0.02402 24 13 5 5 51.33170 1.03598 0.01863 24 13 6 6 38.87428 0.69572 0.01251 24 13 7 7 -6.81185 -0.06899 -0.00124 24 13 8 8 -2.97009 -0.02946 -0.00053 24 13 9 9 -11.79655 -0.11136 -0.00200 24 13 10 10 41.05184 0.37900 0.00682 24 13 11 11 -1.93735 -0.01704 -0.00031 24 13 12 12 -25.50087 -0.21670 -0.00390 24 13 13 1 4.02684 0.05684 0.00102 24 13 13 2 1.13886 0.01450 0.00026 24 13 13 3 -0.51050 -0.00648 -0.00012 24 13 13 4 0.59136 0.00745 0.00013 24 13 13 5 0.38618 0.00483 0.00009 24 13 13 6 -0.18728 -0.00221 -0.00004 24 13 13 7 -5.27261 -0.04670 -0.00084 24 13 13 8 0.70349 0.00617 0.00011 24 13 13 9 -39.84904 -0.34075 -0.00613 24 13 13 10 66.22579 0.56004 0.01007 24 13 13 11 -33.33099 -0.27511 -0.00495 24 13 13 12 2.52821 0.02051 0.00037 24 13 13 13 13.58526 0.10523 0.00189 24 14 1 1 132.50551 3.29930 0.05934 24 14 2 2 -24.28124 -0.49183 -0.00885 24 14 3 3 -47.86691 -0.96340 -0.01733 24 14 4 4 41.56196 0.82479 0.01484 24 14 5 5 -94.01198 -1.83654 -0.03303 24 14 6 6 61.88050 1.07196 0.01928 24 14 7 7 33.75452 0.33091 0.00595 24 14 8 8 -11.08794 -0.10644 -0.00191 24 14 9 9 14.23221 0.13004 0.00234 24 14 10 10 -14.05250 -0.12558 -0.00226 24 14 11 11 -4.84194 -0.04122 -0.00074 24 14 12 12 -11.06088 -0.09098 -0.00164 24 14 13 13 -30.54635 -0.22903 -0.00412 24 14 14 1 -0.23906 -0.00316 -0.00006 24 14 14 2 -0.89916 -0.01073 -0.00019 24 14 14 3 -1.20957 -0.01438 -0.00026 24 14 14 4 0.29259 0.00345 0.00006 24 14 14 5 -2.37489 -0.02782 -0.00050 24 14 14 6 -0.24395 -0.00269 -0.00005 24 14 14 7 -9.33788 -0.07749 -0.00139 24 14 14 8 1.10314 0.00906 0.00016 24 14 14 9 -20.43476 -0.16372 -0.00294 24 14 14 10 30.21866 0.23943 0.00431 24 14 14 11 -8.70145 -0.06729 -0.00121 24 14 14 12 6.74855 0.05130 0.00092 24 14 14 13 -4.23345 -0.03072 -0.00055 24 14 14 14 -3.50333 -0.02461 -0.00044 24 15 1 1 -22.97208 -0.56342 -0.01013 24 15 2 2 -3.02860 -0.06043 -0.00109 24 15 3 3 -7.52061 -0.14910 -0.00268 24 15 4 4 4.56562 0.08925 0.00161 24 15 5 5 -2.93907 -0.05656 -0.00102 24 15 6 6 5.29709 0.09039 0.00163 24 15 7 7 5.76823 0.05570 0.00100 24 15 8 8 -0.74782 -0.00707 -0.00013 24 15 9 9 7.93122 0.07138 0.00128 24 15 10 10 7.48234 0.06586 0.00118 24 15 11 11 1.63572 0.01372 0.00025 24 15 12 12 -4.33681 -0.03514 -0.00063 24 15 13 13 6.39258 0.04721 0.00085 24 15 14 14 5.27516 0.03650 0.00066 24 15 15 1 -1.53140 -0.01965 -0.00035 24 15 15 2 2.55456 0.02957 0.00053 24 15 15 3 1.72747 0.01993 0.00036 24 15 15 4 -0.26539 -0.00304 -0.00005 24 15 15 5 1.55124 0.01763 0.00032 24 15 15 7 -1.45640 -0.01173 -0.00021 24 15 15 8 0.93708 0.00747 0.00013 24 15 15 9 -2.34276 -0.01821 -0.00033 24 15 15 10 1.47732 0.01136 0.00020 24 15 15 11 -4.94649 -0.03712 -0.00067 24 15 15 12 1.77964 0.01313 0.00024 24 15 15 13 0.90711 0.00639 0.00011 24 15 15 14 3.14053 0.02141 0.00039 24 15 15 15 0.56395 0.00379 0.00007 24 16 1 1 -203.09290 -4.88209 -0.08781 24 16 2 2 9.41578 0.18413 0.00331 24 16 3 3 20.56773 0.39965 0.00719 24 16 4 4 -27.67043 -0.53014 -0.00954 24 16 5 5 81.91555 1.54493 0.02779 24 16 6 6 -19.98701 -0.33427 -0.00601 24 16 7 7 -23.13146 -0.21893 -0.00394 24 16 8 8 6.14183 0.05692 0.00102 24 16 9 9 7.35577 0.06489 0.00117 24 16 10 10 39.52827 0.34103 0.00613 24 16 11 11 12.25858 0.10075 0.00181 24 16 12 12 5.49339 0.04362 0.00078 24 16 13 13 49.34057 0.35716 0.00642 24 16 14 14 10.19173 0.06912 0.00124 24 16 15 15 -1.28100 -0.00843 -0.00015 24 16 16 1 1.85152 0.02282 0.00041 24 16 16 2 1.26826 0.01410 0.00025 24 16 16 3 1.01800 0.01128 0.00020 24 16 16 4 -0.21589 -0.00238 -0.00004 24 16 16 5 2.85191 0.03114 0.00056 24 16 16 7 8.37838 0.06481 0.00117 24 16 16 8 1.28351 0.00982 0.00018 24 16 16 9 -23.70309 -0.17700 -0.00318 24 16 16 10 55.83994 0.41237 0.00742 24 16 16 11 -25.95966 -0.18711 -0.00337 24 16 16 12 11.16597 0.07911 0.00142 24 16 16 13 36.31138 0.24563 0.00442 24 16 16 14 -18.61235 -0.12187 -0.00219 24 16 16 15 3.22497 0.02080 0.00037 24 16 16 16 31.46430 0.19890 0.00358 24 17 1 1 -67.10734 -1.50096 -0.02700 24 17 2 2 19.50213 0.35485 0.00638 24 17 3 3 36.77342 0.66484 0.01196 24 17 4 4 -22.04299 -0.39294 -0.00707 24 17 5 5 78.14552 1.37131 0.02466 24 17 6 6 115.02321 1.78988 0.03219 24 17 7 7 -44.92257 -0.39560 -0.00712 24 17 8 8 -5.18417 -0.04470 -0.00080 24 17 9 9 -2.13693 -0.01754 -0.00032 24 17 10 10 12.37463 0.09933 0.00179 24 17 11 11 7.62059 0.05828 0.00105 24 17 12 12 20.31925 0.15013 0.00270 24 17 13 13 18.40295 0.12395 0.00223 24 17 14 14 -21.64881 -0.13661 -0.00246 24 17 15 15 -5.19433 -0.03180 -0.00057 24 17 16 16 2.75099 0.01618 0.00029 24 17 17 1 -0.31063 -0.00331 -0.00006 24 17 17 2 -0.58177 -0.00560 -0.00010 24 17 17 3 -1.35172 -0.01297 -0.00023 24 17 17 5 -1.36608 -0.01291 -0.00023 24 17 17 6 -2.60087 -0.02315 -0.00042 24 17 17 7 -1.95167 -0.01307 -0.00024 24 17 17 8 3.02134 0.02002 0.00036 24 17 17 9 -10.11433 -0.06539 -0.00118 24 17 17 10 12.76124 0.08159 0.00147 24 17 17 11 -14.41539 -0.08995 -0.00162 24 17 17 12 20.21355 0.12398 0.00223 24 17 17 13 -23.20457 -0.13589 -0.00244 24 17 17 14 -12.13668 -0.06880 -0.00124 24 17 17 16 2.61901 0.01433 0.00026 24 17 17 17 -64.04295 -0.32610 -0.00587 24 18 1 1 -20.08352 -0.41856 -0.00753 24 18 2 2 62.46193 1.05900 0.01905 24 18 3 3 63.96414 1.07755 0.01938 24 18 4 4 59.86026 0.99430 0.01788 24 18 5 5 76.48745 1.25067 0.02249 24 18 6 6 -27.75071 -0.40238 -0.00724 24 18 7 7 -43.85332 -0.35985 -0.00647 24 18 8 8 -30.01634 -0.24118 -0.00434 24 18 9 9 -0.42487 -0.00325 -0.00006 24 18 10 10 -2.61141 -0.01953 -0.00035 24 18 11 11 -0.85092 -0.00606 -0.00011 24 18 12 12 -11.24386 -0.07741 -0.00139 24 18 13 13 -5.38320 -0.03378 -0.00061 24 18 14 14 -17.58775 -0.10341 -0.00186 24 18 15 15 -4.31698 -0.02463 -0.00044 24 18 16 16 -7.29890 -0.04000 -0.00072 24 18 17 17 -14.12105 -0.06700 -0.00121 24 18 18 3 -0.64345 -0.00536 -0.00010 24 18 18 4 0.68288 0.00565 0.00010 24 18 18 5 0.83342 0.00684 0.00012 24 18 18 7 -1.08697 -0.00632 -0.00011 24 18 18 8 4.15259 0.02389 0.00043 24 18 18 9 -4.24751 -0.02384 -0.00043 24 18 18 10 7.76722 0.04311 0.00078 24 18 18 11 -3.63860 -0.01971 -0.00035 24 18 18 12 8.83122 0.04703 0.00085 24 18 18 13 -11.54326 -0.05869 -0.00106 24 18 18 14 -2.75470 -0.01356 -0.00024 24 18 18 15 0.54645 0.00265 0.00005 24 18 18 16 -2.73599 -0.01300 -0.00023 24 18 18 17 -22.85716 -0.10105 -0.00182 24 18 18 18 -52.00869 -0.21424 -0.00385 24 19 1 1 31.46012 0.63751 0.01147 24 19 2 2 -51.89085 -0.85541 -0.01539 24 19 3 3 -49.12480 -0.80465 -0.01447 24 19 4 4 -60.15840 -0.97159 -0.01748 24 19 5 5 -39.78777 -0.63256 -0.01138 24 19 6 6 77.72698 1.09581 0.01971 24 19 7 7 24.30210 0.19389 0.00349 24 19 8 8 24.36255 0.19033 0.00342 24 19 9 9 1.33985 0.00996 0.00018 24 19 10 10 -4.80530 -0.03495 -0.00063 24 19 12 12 17.56379 0.11757 0.00211 24 19 13 13 1.91762 0.01170 0.00021 24 19 14 14 4.36875 0.02498 0.00045 24 19 15 15 2.06462 0.01145 0.00021 24 19 17 17 -17.38938 -0.08022 -0.00144 24 19 18 18 35.89356 0.14377 0.00259 24 19 19 2 1.02077 0.00806 0.00015 24 19 19 4 -0.32735 -0.00256 -0.00005 24 19 19 5 -0.86551 -0.00672 -0.00012 24 19 19 6 -2.42585 -0.01772 -0.00032 24 19 19 8 -2.95710 -0.01608 -0.00029 24 19 19 9 -0.96516 -0.00512 -0.00009 24 19 19 10 4.06417 0.02133 0.00038 24 19 19 11 -2.19134 -0.01122 -0.00020 24 19 19 12 7.07481 0.03562 0.00064 24 19 19 13 -18.24368 -0.08769 -0.00158 24 19 19 14 -21.19676 -0.09862 -0.00177 24 19 19 15 -2.76295 -0.01266 -0.00023 24 19 19 16 11.43980 0.05139 0.00092 24 19 19 17 -26.89771 -0.11242 -0.00202 24 19 19 18 -23.32831 -0.09085 -0.00163 24 19 19 19 10.97134 0.04154 0.00075 24 20 1 1 -75.74251 -1.12505 -0.02024 24 20 2 2 -0.23762 -0.00287 -0.00005 24 20 3 3 0.91906 0.01103 0.00020 24 20 4 4 -10.08933 -0.11944 -0.00215 24 20 5 5 9.57586 0.11159 0.00201 24 20 6 6 -1.96055 -0.02026 -0.00036 24 20 7 7 -0.71913 -0.00421 -0.00008 24 20 8 8 1.48900 0.00853 0.00015 24 20 9 9 4.12330 0.02247 0.00040 24 20 10 10 11.67455 0.06224 0.00112 24 20 11 11 4.46982 0.02270 0.00041 24 20 12 12 -5.01854 -0.02463 -0.00044 24 20 13 13 14.66962 0.06561 0.00118 24 20 14 14 4.17833 0.01751 0.00031 24 20 15 15 0.64541 0.00262 0.00005 24 20 16 16 9.21097 0.03598 0.00065 24 20 18 18 1.60060 0.00470 0.00008 24 20 19 19 1.47907 0.00411 0.00007 24 20 20 9 -3.73691 -0.01065 -0.00019 24 20 20 10 7.43539 0.02096 0.00038 24 20 20 11 -5.29798 -0.01458 -0.00026 24 20 20 12 2.39221 0.00647 0.00012 24 20 20 13 2.91126 0.00752 0.00014 24 20 20 14 -4.35494 -0.01089 -0.00020 24 20 20 16 5.98972 0.01446 0.00026 24 20 20 17 3.71474 0.00834 0.00015 24 20 20 20 4.01888 0.00599 0.00011 24 21 1 1 -317.02044 -4.07163 -0.07323 24 21 2 2 5.37772 0.05619 0.00101 24 21 3 3 13.05516 0.13553 0.00244 24 21 4 4 -18.40411 -0.18839 -0.00339 24 21 5 5 50.75153 0.51140 0.00920 24 21 6 6 19.48281 0.17409 0.00313 24 21 7 7 -16.97886 -0.08586 -0.00154 24 21 8 8 8.97514 0.04444 0.00080 24 21 9 9 5.67251 0.02673 0.00048 24 21 10 10 20.96600 0.09664 0.00174 24 21 11 11 0.79122 0.00347 0.00006 24 21 12 12 1.06460 0.00452 0.00008 24 21 13 13 17.11046 0.06617 0.00119 24 21 15 15 5.05591 0.01778 0.00032 24 21 16 16 14.44104 0.04877 0.00088 24 21 17 17 -10.55832 -0.03087 -0.00056 24 21 18 18 2.38474 0.00605 0.00011 24 21 19 19 3.51113 0.00843 0.00015 24 21 20 20 26.85894 0.03463 0.00062 24 21 21 1 10.31922 0.03631 0.00065 24 21 21 2 2.37916 0.00755 0.00014 24 21 21 3 -3.42950 -0.01085 -0.00020 24 21 21 4 1.76701 0.00555 0.00010 24 21 21 7 7.86078 0.01736 0.00031 24 21 21 8 16.95931 0.03705 0.00067 24 21 21 9 -189.95499 -0.40491 -0.00728 24 21 21 10 346.64277 0.73074 0.01314 24 21 21 11 -152.65969 -0.31410 -0.00565 24 21 21 12 67.77492 0.13707 0.00247 24 21 21 13 289.59861 0.55920 0.01006 24 21 21 14 -166.12795 -0.31050 -0.00558 24 21 21 15 31.26090 0.05755 0.00104 24 21 21 16 253.39413 0.45724 0.00822 24 21 21 17 84.58614 0.14202 0.00255 24 21 21 18 33.71671 0.05275 0.00095 24 21 21 19 -52.24672 -0.07947 -0.00143 24 21 21 20 183.58523 0.20469 0.00368 24 21 21 21 1162.71411 1.12096 0.02016 24 22 1 1 -60.40851 -0.70558 -0.01269 24 22 2 2 12.21513 0.11607 0.00209 24 22 3 3 17.30694 0.16340 0.00294 24 22 4 4 10.31995 0.09607 0.00173 24 22 5 5 -30.12863 -0.27610 -0.00497 24 22 6 6 -51.49964 -0.41850 -0.00753 24 22 7 7 0.92493 0.00425 0.00008 24 22 9 9 -13.82626 -0.05926 -0.00107 24 22 10 10 2.32894 0.00976 0.00018 24 22 11 11 -5.20701 -0.02079 -0.00037 24 22 12 12 3.07362 0.01186 0.00021 24 22 13 13 -14.10703 -0.04962 -0.00089 24 22 14 14 -1.56913 -0.00517 -0.00009 24 22 16 16 -3.54042 -0.01087 -0.00020 24 22 17 17 15.05003 0.04002 0.00072 24 22 18 18 1.09982 0.00254 0.00005 24 22 19 19 8.67515 0.01893 0.00034 24 22 20 20 8.91186 0.01045 0.00019 24 22 21 21 382.76320 0.33560 0.00604 24 22 22 1 -2.37872 -0.00692 -0.00012 24 22 22 5 -1.04764 -0.00270 -0.00005 24 22 22 8 2.99209 0.00541 0.00010 24 22 22 9 -30.10922 -0.05308 -0.00095 24 22 22 10 53.63651 0.09352 0.00168 24 22 22 11 -19.71689 -0.03355 -0.00060 24 22 22 12 10.76169 0.01800 0.00032 24 22 22 13 30.10468 0.04808 0.00086 24 22 22 14 -29.20401 -0.04514 -0.00081 24 22 22 15 2.51068 0.00382 0.00007 24 22 22 16 35.57571 0.05309 0.00095 24 22 22 17 1.55620 0.00216 0.00004 24 22 22 18 6.26968 0.00811 0.00015 24 22 22 19 -13.91886 -0.01751 -0.00031 24 22 22 20 20.68203 0.01907 0.00034 24 22 22 21 113.64362 0.09062 0.00163 24 22 22 22 48.13551 0.03491 0.00063 24 23 1 1 86.09352 0.92693 0.01667 24 23 2 2 6.00369 0.05258 0.00095 24 23 3 3 16.08010 0.13994 0.00252 24 23 4 4 -19.67647 -0.16884 -0.00304 24 23 5 5 27.34382 0.23098 0.00415 24 23 6 6 96.25056 0.72097 0.01297 24 23 7 7 -20.60363 -0.08734 -0.00157 24 23 8 8 7.28638 0.03024 0.00054 24 23 9 9 -7.71889 -0.03050 -0.00055 24 23 10 10 -11.31196 -0.04371 -0.00079 24 23 11 11 -1.57022 -0.00578 -0.00010 24 23 12 12 3.72384 0.01324 0.00024 24 23 13 13 -9.81988 -0.03184 -0.00057 24 23 14 14 -10.15835 -0.03086 -0.00055 24 23 15 15 3.06341 0.00903 0.00016 24 23 16 16 -8.31297 -0.02354 -0.00042 24 23 17 17 -12.91304 -0.03165 -0.00057 24 23 20 20 -5.75281 -0.00622 -0.00011 24 23 21 21 -240.35694 -0.19425 -0.00349 24 23 22 22 -63.40310 -0.04238 -0.00076 24 23 23 3 2.62906 0.00584 0.00011 24 23 23 5 2.47828 0.00543 0.00010 24 23 23 6 -23.20271 -0.04786 -0.00086 24 23 23 7 1.45048 0.00225 0.00004 24 23 23 9 -9.67869 -0.01450 -0.00026 24 23 23 10 14.94075 0.02213 0.00040 24 23 23 11 -10.04099 -0.01452 -0.00026 24 23 23 12 34.94131 0.04966 0.00089 24 23 23 13 -49.41306 -0.06705 -0.00121 24 23 23 14 -88.48332 -0.11622 -0.00209 24 23 23 15 -4.65824 -0.00603 -0.00011 24 23 23 16 34.99171 0.04437 0.00080 24 23 23 17 -157.40247 -0.18571 -0.00334 24 23 23 18 31.47623 0.03460 0.00062 24 23 23 19 -107.81175 -0.11524 -0.00207 24 23 23 20 18.43519 0.01444 0.00026 24 23 23 21 -16.84697 -0.01141 -0.00021 24 23 23 22 136.88248 0.08434 0.00152 24 23 23 23 -352.56160 -0.20023 -0.00360 24 24 1 1 -263.91579 -2.26824 -0.04080 24 24 2 1 0.67309 0.00522 0.00009 24 24 2 2 -92.91503 -0.64963 -0.01168 24 24 3 1 0.61279 0.00474 0.00009 24 24 3 2 -61.34248 -0.42752 -0.00769 24 24 3 3 -111.68120 -0.77586 -0.01395 24 24 4 2 8.61693 0.05963 0.00107 24 24 4 3 10.46837 0.07221 0.00130 24 24 4 4 -41.94264 -0.28730 -0.00517 24 24 5 1 0.77555 0.00590 0.00011 24 24 5 2 -8.14964 -0.05596 -0.00101 24 24 5 3 7.20830 0.04934 0.00089 24 24 5 4 3.93054 0.02671 0.00048 24 24 5 5 -168.20867 -1.13423 -0.02040 24 24 6 2 -0.52880 -0.00342 -0.00006 24 24 6 3 0.39645 0.00256 0.00005 24 24 6 4 0.47911 0.00307 0.00006 24 24 6 5 0.38344 0.00243 0.00004 24 24 6 6 -66.64430 -0.39850 -0.00717 24 24 7 1 0.40235 0.00217 0.00004 24 24 7 2 0.57758 0.00281 0.00005 24 24 7 3 0.98760 0.00479 0.00009 24 24 7 5 -1.03439 -0.00494 -0.00009 24 24 7 7 57.11480 0.19327 0.00348 24 24 8 4 0.84397 0.00402 0.00007 24 24 8 5 1.26789 0.00599 0.00011 24 24 8 7 -9.72077 -0.03255 -0.00059 24 24 8 8 13.61161 0.04510 0.00081 24 24 9 1 0.86619 0.00451 0.00008 24 24 9 2 -6.02972 -0.02831 -0.00051 24 24 9 3 -7.37588 -0.03453 -0.00062 24 24 9 4 1.58792 0.00738 0.00013 24 24 9 5 7.03418 0.03244 0.00058 24 24 9 7 22.81863 0.07455 0.00134 24 24 9 8 -6.91974 -0.02237 -0.00040 24 24 9 9 48.46661 0.15286 0.00275 24 24 10 1 -3.02382 -0.01557 -0.00028 24 24 10 2 3.69224 0.01715 0.00031 24 24 10 3 4.43825 0.02055 0.00037 24 24 10 5 7.48001 0.03411 0.00061 24 24 10 7 10.35818 0.03346 0.00060 24 24 10 9 -25.14958 -0.07844 -0.00141 24 24 10 10 81.60413 0.25171 0.00453 24 24 11 1 1.06535 0.00535 0.00010 24 24 11 2 1.37536 0.00623 0.00011 24 24 11 3 3.02218 0.01365 0.00025 24 24 11 4 -0.82160 -0.00369 -0.00007 24 24 11 5 2.16807 0.00965 0.00017 24 24 11 7 -0.69607 -0.00219 -0.00004 24 24 11 9 11.74869 0.03577 0.00064 24 24 11 10 -23.20322 -0.06986 -0.00126 24 24 11 11 22.32126 0.06559 0.00118 24 24 12 2 1.03211 0.00460 0.00008 24 24 12 3 -2.66108 -0.01182 -0.00021 24 24 12 4 -2.56630 -0.01132 -0.00020 24 24 12 5 3.26011 0.01426 0.00026 24 24 12 6 -0.63601 -0.00262 -0.00005 24 24 12 7 10.16744 0.03152 0.00057 24 24 12 8 6.55355 0.02010 0.00036 24 24 12 9 -2.84971 -0.00853 -0.00015 24 24 12 10 15.20312 0.04499 0.00081 24 24 12 11 -3.51786 -0.01016 -0.00018 24 24 12 12 20.44589 0.05805 0.00104 24 24 13 1 -3.72511 -0.01757 -0.00032 24 24 13 2 -4.24656 -0.01806 -0.00032 24 24 13 3 -2.06764 -0.00877 -0.00016 24 24 13 5 -2.04607 -0.00855 -0.00015 24 24 13 6 1.52105 0.00598 0.00011 24 24 13 7 4.78604 0.01416 0.00025 24 24 13 8 3.18814 0.00934 0.00017 24 24 13 9 -20.44410 -0.05841 -0.00105 24 24 13 10 40.05653 0.11318 0.00204 24 24 13 11 -25.44857 -0.07018 -0.00126 24 24 13 12 9.22389 0.02500 0.00045 24 24 13 13 77.22103 0.19985 0.00359 24 24 14 1 3.75156 0.01713 0.00031 24 24 14 2 1.24591 0.00513 0.00009 24 24 14 3 2.09220 0.00859 0.00015 24 24 14 5 2.79140 0.01129 0.00020 24 24 14 6 2.14950 0.00818 0.00015 24 24 14 7 -3.67025 -0.01051 -0.00019 24 24 14 8 1.20854 0.00343 0.00006 24 24 14 9 4.87771 0.01349 0.00024 24 24 14 10 -10.57784 -0.02893 -0.00052 24 24 14 11 16.67378 0.04451 0.00080 24 24 14 12 -5.16531 -0.01355 -0.00024 24 24 14 13 -33.18770 -0.08314 -0.00150 24 24 14 14 46.45032 0.11263 0.00203 24 24 15 1 3.60264 0.01620 0.00029 24 24 15 2 -0.89191 -0.00362 -0.00007 24 24 15 4 0.68185 0.00274 0.00005 24 24 15 5 1.28593 0.00512 0.00009 24 24 15 8 2.99122 0.00835 0.00015 24 24 15 9 -8.34319 -0.02273 -0.00041 24 24 15 10 13.48023 0.03631 0.00065 24 24 15 11 -6.30415 -0.01658 -0.00030 24 24 15 12 -6.69544 -0.01730 -0.00031 24 24 15 13 10.60424 0.02617 0.00047 24 24 15 14 -15.67679 -0.03744 -0.00067 24 24 15 15 -48.20118 -0.11340 -0.00204 24 24 16 2 -1.00893 -0.00401 -0.00007 24 24 16 3 -1.63759 -0.00649 -0.00012 24 24 16 4 1.45521 0.00573 0.00010 24 24 16 7 -4.32183 -0.01195 -0.00021 24 24 16 8 4.52509 0.01238 0.00022 24 24 16 9 -28.03824 -0.07486 -0.00135 24 24 16 10 39.51274 0.10433 0.00188 24 24 16 11 -27.14222 -0.06995 -0.00126 24 24 16 13 53.67224 0.12981 0.00233 24 24 16 14 -60.33427 -0.14124 -0.00254 24 24 16 15 -35.57159 -0.08202 -0.00148 24 24 16 16 31.30545 0.07075 0.00127 24 24 17 1 -1.69068 -0.00693 -0.00012 24 24 17 3 -0.87117 -0.00321 -0.00006 24 24 17 6 3.53141 0.01208 0.00022 24 24 17 7 2.48513 0.00639 0.00012 24 24 17 8 1.14114 0.00291 0.00005 24 24 17 10 4.33986 0.01066 0.00019 24 24 17 11 -2.49003 -0.00597 -0.00011 24 24 17 12 -1.28616 -0.00303 -0.00005 24 24 17 13 21.92524 0.04934 0.00089 24 24 17 14 -21.50537 -0.04684 -0.00084 24 24 17 15 2.45302 0.00526 0.00009 24 24 17 16 29.15410 0.06131 0.00110 24 24 17 17 63.49309 0.12423 0.00223 24 24 18 2 -0.92124 -0.00317 -0.00006 24 24 18 6 -1.21164 -0.00386 -0.00007 24 24 18 10 -7.88200 -0.01804 -0.00032 24 24 18 11 7.81220 0.01745 0.00031 24 24 18 12 -1.73124 -0.00380 -0.00007 24 24 18 13 11.20012 0.02348 0.00042 24 24 18 14 -19.54096 -0.03966 -0.00071 24 24 18 15 -4.50886 -0.00901 -0.00016 24 24 18 16 13.19898 0.02586 0.00047 24 24 18 17 25.16641 0.04588 0.00083 24 24 18 18 33.84090 0.05749 0.00103 24 24 19 1 0.69765 0.00259 0.00005 24 24 19 2 1.52337 0.00510 0.00009 24 24 19 6 1.40408 0.00435 0.00008 24 24 19 8 -1.54593 -0.00357 -0.00006 24 24 19 10 -2.41221 -0.00537 -0.00010 24 24 19 12 4.07188 0.00869 0.00016 24 24 19 13 -9.97788 -0.02034 -0.00037 24 24 19 14 17.99216 0.03551 0.00064 24 24 19 15 -1.24600 -0.00242 -0.00004 24 24 19 16 -13.84629 -0.02638 -0.00047 24 24 19 17 7.37048 0.01307 0.00023 24 24 19 18 -38.38189 -0.06340 -0.00114 24 24 19 19 23.31084 0.03744 0.00067 24 24 20 1 -1.28125 -0.00349 -0.00006 24 24 20 7 -2.44498 -0.00418 -0.00008 24 24 20 9 -12.82887 -0.02116 -0.00038 24 24 20 10 15.26168 0.02490 0.00045 24 24 20 11 -10.06921 -0.01603 -0.00029 24 24 20 12 -3.96845 -0.00621 -0.00011 24 24 20 13 14.86041 0.02221 0.00040 24 24 20 14 -11.53161 -0.01668 -0.00030 24 24 20 15 8.01267 0.01142 0.00021 24 24 20 16 15.43672 0.02156 0.00039 24 24 20 17 4.98314 0.00647 0.00012 24 24 20 18 -2.19084 -0.00265 -0.00005 24 24 20 19 -5.48332 -0.00645 -0.00012 24 24 20 20 7.03554 0.00607 0.00011 24 24 21 1 -6.60806 -0.01556 -0.00028 24 24 21 5 -2.19932 -0.00459 -0.00008 24 24 21 7 -3.25656 -0.00481 -0.00009 24 24 21 8 1.74634 0.00255 0.00005 24 24 21 9 -35.04745 -0.04999 -0.00090 24 24 21 10 47.21277 0.06660 0.00120 24 24 21 11 -26.50741 -0.03650 -0.00066 24 24 21 12 4.59850 0.00622 0.00011 24 24 21 13 59.45156 0.07682 0.00138 24 24 21 14 -45.27546 -0.05663 -0.00102 24 24 21 15 -4.29263 -0.00529 -0.00010 24 24 21 16 49.76518 0.06009 0.00108 24 24 21 17 30.76023 0.03456 0.00062 24 24 21 18 14.18641 0.01485 0.00027 24 24 21 19 -10.57494 -0.01076 -0.00019 24 24 21 20 50.20094 0.03746 0.00067 24 24 21 21 380.77995 0.24566 0.00442 24 24 22 1 -3.32731 -0.00713 -0.00013 24 24 22 5 -1.22825 -0.00233 -0.00004 24 24 22 6 -1.97363 -0.00353 -0.00006 24 24 22 7 11.01180 0.01480 0.00027 24 24 22 9 12.98254 0.01684 0.00030 24 24 22 10 12.38457 0.01589 0.00029 24 24 22 12 15.20645 0.01872 0.00034 24 24 22 13 7.29352 0.00857 0.00015 24 24 22 14 -9.52821 -0.01084 -0.00019 24 24 22 15 2.99527 0.00336 0.00006 24 24 22 17 -9.02237 -0.00922 -0.00017 24 24 22 18 4.11957 0.00392 0.00007 24 24 22 19 -7.48806 -0.00693 -0.00012 24 24 22 20 8.23110 0.00559 0.00010 24 24 22 21 120.54692 0.07073 0.00127 24 24 22 22 86.83134 0.04633 0.00083 24 24 23 1 1.49681 0.00295 0.00005 24 24 23 3 -1.16853 -0.00207 -0.00004 24 24 23 6 6.97634 0.01149 0.00021 24 24 23 9 19.37571 0.02317 0.00042 24 24 23 10 -24.04331 -0.02843 -0.00051 24 24 23 11 13.18050 0.01521 0.00027 24 24 23 12 -5.65326 -0.00641 -0.00012 24 24 23 13 -10.55212 -0.01143 -0.00021 24 24 23 14 4.52504 0.00474 0.00009 24 24 23 16 -6.84251 -0.00693 -0.00012 24 24 23 17 24.59448 0.02316 0.00042 24 24 23 18 2.54291 0.00223 0.00004 24 24 23 19 8.22501 0.00702 0.00013 24 24 23 20 -15.13236 -0.00946 -0.00017 24 24 23 21 -43.86974 -0.02373 -0.00043 24 24 23 22 -43.35824 -0.02133 -0.00038 24 24 23 23 131.25944 0.05951 0.00107 24 24 24 1 -4.10559 -0.00647 -0.00012 24 24 24 2 4.65761 0.00662 0.00012 24 24 24 3 4.67970 0.00663 0.00012 24 24 24 4 -1.53523 -0.00216 -0.00004 24 24 24 6 -1.61068 -0.00212 -0.00004 24 24 24 8 5.84142 0.00572 0.00010 24 24 24 9 -59.79719 -0.05708 -0.00103 24 24 24 10 122.34624 0.11549 0.00208 24 24 24 11 -25.63433 -0.02362 -0.00042 24 24 24 12 28.26299 0.02560 0.00046 24 24 24 13 12.86904 0.01113 0.00020 24 24 24 15 7.38752 0.00609 0.00011 24 24 24 16 25.08738 0.02027 0.00036 24 24 24 17 -31.75187 -0.02387 -0.00043 24 24 24 18 -30.53728 -0.02139 -0.00038 24 24 24 19 6.54578 0.00446 0.00008 24 24 24 20 19.24919 0.00961 0.00017 24 24 24 21 50.54116 0.02182 0.00039 24 24 24 22 24.16489 0.00949 0.00017 24 24 24 23 -57.99251 -0.02099 -0.00038 24 24 24 24 287.92539 0.08318 0.00150 Num. of 4th derivatives larger than 0.371D-04: 6293 over 17550 ================================================== Input for POLYMODE ================================================== ***************** cut here for POLYMODE input ***************** 24, 1, 24,***,***, 0,809, 5, 0 SCF-CI Input generated by DiNa 1, 1, 0.171602D-06 / 2, 2, 0.422605D-06 / 3, 3, 0.585371D-06 / 4, 4, 0.855761D-06 / 5, 5, 0.153091D-05 / 6, 6, 0.530303D-05 / 7, 7, 0.593348D-05 / 8, 8, 0.787097D-05 / 9, 9, 0.105020D-04 / 10,10, 0.113807D-04 / 11,11, 0.120887D-04 / 12,12, 0.137713D-04 / 13,13, 0.165738D-04 / 14,14, 0.177531D-04 / 15,15, 0.195622D-04 / 16,16, 0.204514D-04 / 17,17, 0.225738D-04 / 18,18, 0.235435D-04 / 19,19, 0.735117D-04 / 20,20, 0.934849D-04 / 21,21, 0.964721D-04 / 22,22, 0.992305D-04 / 23,23, 0.100508D-03 / 24,24, 0.151873D-03 / 2, 2, 2, -.610641D-09 / 1, 2, 3, -.593459D-09 / 2, 2, 3, 0.149449D-08 / 2, 3, 3, -.886076D-09 / 3, 3, 3, -.118559D-09 / 2, 2, 4, -.920281D-09 / 1, 3, 4, -.517926D-09 / 3, 3, 4, 0.662061D-09 / 2, 4, 4, -.185682D-08 / 3, 4, 4, 0.286287D-08 / 4, 4, 4, 0.444130D-08 / 1, 1, 5, 0.108742D-08 / 1, 2, 5, 0.119653D-08 / 2, 2, 5, -.326098D-09 / 2, 3, 5, 0.507282D-09 / 3, 3, 5, 0.262123D-09 / 2, 4, 5, -.114651D-08 / 3, 4, 5, 0.261660D-08 / 4, 4, 5, 0.390889D-08 / 2, 5, 5, -.374674D-09 / 3, 5, 5, -.734603D-09 / 4, 5, 5, 0.164559D-08 / 5, 5, 5, -.217104D-08 / 1, 1, 6, 0.188327D-08 / 1, 2, 6, 0.289943D-08 / 2, 2, 6, -.555846D-08 / 2, 3, 6, -.134066D-08 / 3, 3, 6, 0.248407D-08 / 1, 4, 6, 0.140810D-08 / 2, 4, 6, -.634851D-09 / 3, 4, 6, -.326791D-08 / 4, 4, 6, -.195544D-08 / 1, 5, 6, -.272520D-08 / 2, 5, 6, -.861182D-09 / 3, 5, 6, -.278111D-08 / 5, 5, 6, -.190572D-08 / 1, 6, 6, 0.265708D-08 / 2, 6, 6, -.315757D-08 / 3, 6, 6, 0.468235D-09 / 4, 6, 6, 0.204504D-08 / 5, 6, 6, -.145304D-07 / 6, 6, 6, -.947636D-08 / 1, 1, 7, 0.196258D-08 / 2, 2, 7, -.610155D-09 / 2, 3, 7, 0.406824D-08 / 3, 3, 7, 0.145721D-08 / 2, 4, 7, -.184942D-08 / 3, 4, 7, 0.256013D-08 / 4, 4, 7, 0.272157D-08 / 1, 5, 7, 0.413878D-08 / 3, 5, 7, -.228534D-08 / 4, 5, 7, 0.275545D-08 / 5, 5, 7, -.168521D-08 / 1, 6, 7, -.167892D-08 / 2, 6, 7, 0.688014D-08 / 3, 6, 7, 0.447529D-08 / 5, 6, 7, -.157580D-07 / 6, 6, 7, -.288918D-07 / 1, 7, 7, -.434332D-08 / 2, 7, 7, -.249552D-08 / 4, 7, 7, 0.227846D-08 / 5, 7, 7, -.139515D-07 / 6, 7, 7, -.230651D-07 / 7, 7, 7, -.507911D-08 / 1, 1, 8, -.469960D-09 / 1, 2, 8, 0.455944D-08 / 2, 2, 8, 0.500440D-08 / 1, 3, 8, 0.141774D-08 / 2, 3, 8, -.174721D-07 / 3, 3, 8, 0.431192D-08 / 1, 4, 8, 0.568475D-09 / 2, 4, 8, 0.879969D-08 / 3, 4, 8, -.251057D-08 / 4, 4, 8, 0.273945D-08 / 1, 5, 8, 0.185733D-08 / 2, 5, 8, -.207977D-08 / 3, 5, 8, 0.113997D-08 / 4, 5, 8, -.192108D-08 / 5, 5, 8, 0.299873D-09 / 1, 6, 8, -.496348D-08 / 2, 6, 8, 0.314962D-08 / 3, 6, 8, -.542776D-08 / 4, 6, 8, 0.141720D-08 / 5, 6, 8, 0.830664D-08 / 6, 6, 8, 0.455666D-08 / 1, 7, 8, -.949788D-09 / 2, 7, 8, 0.741550D-08 / 3, 7, 8, -.555858D-09 / 4, 7, 8, 0.177066D-08 / 5, 7, 8, 0.643744D-08 / 6, 7, 8, 0.110630D-07 / 7, 7, 8, 0.198782D-07 / 1, 8, 8, 0.835312D-09 / 2, 8, 8, -.398115D-08 / 3, 8, 8, 0.430437D-08 / 4, 8, 8, 0.224750D-08 / 5, 8, 8, -.967868D-08 / 6, 8, 8, -.409937D-09 / 7, 8, 8, -.229635D-07 / 8, 8, 8, 0.109261D-07 / 1, 1, 9, -.735858D-08 / 1, 2, 9, 0.114001D-08 / 2, 2, 9, -.516045D-08 / 1, 3, 9, 0.289702D-08 / 2, 3, 9, 0.348821D-08 / 3, 3, 9, -.418710D-08 / 1, 4, 9, 0.644094D-08 / 2, 4, 9, 0.172435D-08 / 3, 4, 9, 0.638324D-08 / 4, 4, 9, -.135471D-07 / 1, 5, 9, 0.101816D-08 / 2, 5, 9, 0.325244D-08 / 4, 5, 9, -.119037D-07 / 5, 5, 9, -.557234D-09 / 2, 6, 9, -.615543D-08 / 3, 6, 9, 0.361219D-08 / 4, 6, 9, 0.113307D-08 / 5, 6, 9, -.539197D-08 / 6, 6, 9, -.361348D-08 / 1, 7, 9, 0.146083D-08 / 2, 7, 9, 0.552213D-08 / 3, 7, 9, 0.728523D-08 / 4, 7, 9, 0.359853D-08 / 5, 7, 9, -.905647D-08 / 6, 7, 9, -.635966D-08 / 7, 7, 9, 0.280472D-08 / 1, 8, 9, 0.255487D-08 / 2, 8, 9, -.114553D-07 / 3, 8, 9, 0.509601D-08 / 4, 8, 9, 0.942151D-09 / 5, 8, 9, 0.622758D-08 / 6, 8, 9, -.411731D-08 / 7, 8, 9, 0.125615D-07 / 8, 8, 9, 0.178640D-08 / 1, 9, 9, -.634725D-09 / 2, 9, 9, 0.251097D-08 / 3, 9, 9, -.983622D-09 / 4, 9, 9, -.485485D-08 / 5, 9, 9, -.190102D-07 / 6, 9, 9, 0.804466D-08 / 7, 9, 9, 0.961294D-08 / 8, 9, 9, -.110651D-07 / 9, 9, 9, 0.320388D-07 / 1, 1,10, -.142800D-07 / 1, 2,10, 0.149452D-08 / 2, 2,10, 0.916604D-09 / 1, 3,10, 0.780955D-09 / 2, 3,10, -.693049D-08 / 3, 3,10, -.758215D-08 / 1, 4,10, 0.380255D-08 / 2, 4,10, 0.286132D-08 / 3, 4,10, 0.669686D-08 / 4, 4,10, 0.690713D-08 / 2, 5,10, 0.174803D-08 / 3, 5,10, 0.976009D-08 / 4, 5,10, 0.310892D-08 / 5, 5,10, -.855490D-09 / 1, 6,10, -.447541D-08 / 2, 6,10, 0.302862D-08 / 3, 6,10, -.933012D-08 / 4, 6,10, -.257247D-08 / 5, 6,10, -.336027D-08 / 6, 6,10, 0.441987D-08 / 1, 7,10, 0.300977D-08 / 2, 7,10, -.486329D-08 / 3, 7,10, -.514329D-08 / 4, 7,10, 0.604751D-08 / 5, 7,10, 0.641534D-09 / 6, 7,10, 0.232340D-07 / 7, 7,10, -.453204D-08 / 1, 8,10, -.133041D-08 / 2, 8,10, 0.547336D-08 / 4, 8,10, 0.845540D-08 / 5, 8,10, 0.106659D-08 / 6, 8,10, 0.104313D-08 / 7, 8,10, -.167313D-07 / 8, 8,10, -.438816D-08 / 1, 9,10, -.592280D-09 / 2, 9,10, -.474170D-08 / 3, 9,10, 0.912658D-09 / 4, 9,10, 0.914371D-08 / 5, 9,10, 0.771431D-08 / 6, 9,10, -.210312D-08 / 7, 9,10, 0.318981D-08 / 8, 9,10, 0.164100D-07 / 9, 9,10, 0.184454D-07 / 1,10,10, -.312922D-09 / 2,10,10, -.261793D-08 / 3,10,10, -.792989D-08 / 4,10,10, 0.686864D-08 / 5,10,10, -.176063D-07 / 6,10,10, 0.247678D-08 / 7,10,10, 0.796434D-08 / 8,10,10, -.242647D-07 / 9,10,10, 0.171329D-06 / 10,10,10, 0.210631D-07 / 1, 1,11, -.491675D-08 / 1, 2,11, 0.566988D-08 / 2, 2,11, 0.775245D-08 / 1, 3,11, -.372745D-08 / 2, 3,11, -.205490D-07 / 1, 4,11, -.106295D-08 / 2, 4,11, 0.308754D-08 / 3, 4,11, -.444500D-08 / 4, 4,11, 0.135944D-07 / 1, 5,11, -.125788D-08 / 2, 5,11, -.253807D-08 / 3, 5,11, 0.492027D-08 / 4, 5,11, 0.116625D-07 / 5, 5,11, 0.194881D-08 / 1, 6,11, -.274513D-08 / 2, 6,11, 0.288452D-08 / 3, 6,11, 0.496297D-08 / 4, 6,11, -.637302D-08 / 5, 6,11, -.647555D-08 / 6, 6,11, -.246801D-08 / 1, 7,11, 0.776179D-09 / 2, 7,11, -.320569D-08 / 3, 7,11, -.578404D-08 / 4, 7,11, -.372741D-08 / 6, 7,11, -.133074D-07 / 7, 7,11, 0.214160D-08 / 1, 8,11, 0.679164D-09 / 2, 8,11, -.498188D-08 / 3, 8,11, -.870671D-08 / 4, 8,11, -.586538D-08 / 5, 8,11, 0.255798D-08 / 6, 8,11, -.921144D-08 / 7, 8,11, -.133435D-07 / 8, 8,11, 0.257707D-07 / 2, 9,11, -.698473D-08 / 3, 9,11, 0.266188D-08 / 4, 9,11, -.610114D-08 / 5, 9,11, -.125572D-07 / 6, 9,11, 0.109518D-07 / 7, 9,11, 0.147572D-07 / 8, 9,11, -.268658D-07 / 9, 9,11, 0.435741D-07 / 1,10,11, -.705658D-09 / 2,10,11, 0.322630D-08 / 3,10,11, -.330085D-08 / 4,10,11, -.126840D-08 / 5,10,11, 0.695870D-08 / 7,10,11, -.127605D-07 / 8,10,11, 0.216079D-08 / 9,10,11, -.289012D-07 / 10,10,11, 0.973691D-07 / 2,11,11, -.531966D-08 / 3,11,11, 0.423170D-08 / 4,11,11, 0.127790D-07 / 5,11,11, -.917056D-08 / 6,11,11, -.972203D-09 / 7,11,11, -.588044D-08 / 8,11,11, 0.105838D-08 / 9,11,11, 0.281510D-07 / 10,11,11, 0.781975D-09 / 11,11,11, 0.136793D-07 / 1, 1,12, 0.210740D-08 / 1, 2,12, 0.232065D-08 / 2, 2,12, 0.555456D-08 / 1, 3,12, 0.914460D-09 / 2, 3,12, -.805969D-08 / 3, 3,12, 0.739400D-08 / 1, 4,12, 0.471043D-08 / 2, 4,12, 0.200126D-07 / 3, 4,12, -.236112D-08 / 4, 4,12, -.339575D-07 / 1, 5,12, -.951122D-09 / 2, 5,12, 0.100198D-08 / 3, 5,12, -.583500D-08 / 4, 5,12, -.299021D-07 / 5, 5,12, -.284179D-08 / 1, 6,12, -.144408D-08 / 2, 6,12, 0.901337D-09 / 3, 6,12, 0.227433D-08 / 4, 6,12, 0.101129D-07 / 5, 6,12, 0.184833D-08 / 6, 6,12, 0.640256D-08 / 1, 7,12, -.102054D-08 / 2, 7,12, -.721177D-08 / 3, 7,12, 0.582440D-08 / 4, 7,12, 0.632971D-08 / 5, 7,12, 0.282336D-08 / 6, 7,12, -.568144D-08 / 7, 7,12, -.507347D-08 / 1, 8,12, 0.153308D-08 / 2, 8,12, 0.566325D-08 / 3, 8,12, -.365680D-08 / 4, 8,12, 0.619779D-08 / 5, 8,12, -.514843D-08 / 6, 8,12, 0.703535D-08 / 7, 8,12, 0.808317D-09 / 8, 8,12, 0.644752D-08 / 1, 9,12, -.159339D-08 / 2, 9,12, -.761131D-08 / 3, 9,12, -.191268D-08 / 4, 9,12, -.144536D-07 / 5, 9,12, 0.598852D-08 / 6, 9,12, 0.114843D-07 / 7, 9,12, -.147716D-08 / 8, 9,12, -.168978D-07 / 9, 9,12, 0.188293D-08 / 1,10,12, 0.284739D-08 / 2,10,12, 0.719004D-08 / 3,10,12, -.844675D-09 / 4,10,12, 0.688971D-08 / 6,10,12, -.158562D-07 / 7,10,12, 0.174095D-07 / 8,10,12, 0.250667D-07 / 9,10,12, 0.729498D-08 / 10,10,12, -.211391D-07 / 1,11,12, -.400472D-08 / 2,11,12, 0.533110D-08 / 3,11,12, -.358114D-08 / 4,11,12, -.216703D-07 / 5,11,12, -.716624D-08 / 6,11,12, -.138111D-07 / 7,11,12, -.308408D-07 / 8,11,12, 0.128684D-07 / 9,11,12, -.169646D-07 / 10,11,12, -.271906D-07 / 11,11,12, -.190099D-07 / 1,12,12, 0.462671D-09 / 2,12,12, 0.195975D-08 / 3,12,12, 0.369822D-08 / 4,12,12, 0.558272D-08 / 5,12,12, -.220752D-08 / 6,12,12, -.165865D-07 / 7,12,12, -.210229D-07 / 8,12,12, 0.689773D-08 / 9,12,12, 0.168928D-07 / 10,12,12, 0.144475D-07 / 11,12,12, 0.258073D-07 / 12,12,12, -.106101D-07 / 1, 1,13, -.113570D-08 / 1, 2,13, -.881600D-09 / 2, 2,13, -.989775D-08 / 2, 3,13, 0.100424D-07 / 3, 3,13, -.106571D-08 / 1, 4,13, 0.401512D-08 / 2, 4,13, -.463448D-08 / 3, 4,13, 0.492244D-08 / 4, 4,13, -.373920D-08 / 1, 5,13, 0.145456D-08 / 2, 5,13, 0.196660D-08 / 4, 5,13, -.510945D-08 / 5, 5,13, -.286317D-09 / 1, 6,13, 0.462513D-08 / 2, 6,13, 0.127896D-08 / 3, 6,13, 0.311662D-08 / 4, 6,13, -.124294D-08 / 5, 6,13, 0.121571D-07 / 6, 6,13, 0.240374D-08 / 2, 7,13, 0.354594D-08 / 3, 7,13, 0.517607D-08 / 4, 7,13, 0.136644D-08 / 5, 7,13, 0.737501D-08 / 6, 7,13, 0.161445D-07 / 7, 7,13, 0.709031D-08 / 1, 8,13, 0.326872D-08 / 2, 8,13, 0.146826D-07 / 3, 8,13, -.152707D-08 / 4, 8,13, 0.416306D-08 / 5, 8,13, -.214297D-08 / 6, 8,13, -.428271D-08 / 7, 8,13, 0.190158D-08 / 1, 9,13, 0.356054D-08 / 2, 9,13, 0.557618D-08 / 3, 9,13, -.262794D-08 / 4, 9,13, -.767810D-08 / 5, 9,13, 0.967398D-08 / 6, 9,13, -.932577D-08 / 8, 9,13, 0.105183D-07 / 9, 9,13, -.663355D-08 / 1,10,13, -.122539D-08 / 2,10,13, -.694160D-08 / 3,10,13, -.788536D-08 / 4,10,13, 0.933187D-08 / 5,10,13, 0.187587D-08 / 6,10,13, 0.624450D-08 / 7,10,13, -.891330D-08 / 8,10,13, -.112389D-07 / 9,10,13, 0.492074D-07 / 10,10,13, -.142371D-08 / 1,11,13, -.509747D-08 / 2,11,13, 0.806329D-08 / 3,11,13, 0.970016D-09 / 4,11,13, 0.300344D-08 / 5,11,13, 0.619797D-08 / 6,11,13, 0.160399D-07 / 7,11,13, 0.553526D-08 / 8,11,13, 0.108790D-07 / 9,11,13, -.685169D-09 / 10,11,13, 0.169277D-07 / 11,11,13, 0.399632D-08 / 1,12,13, -.198421D-08 / 2,12,13, -.218664D-08 / 3,12,13, -.335336D-08 / 4,12,13, -.109963D-07 / 5,12,13, -.359722D-08 / 6,12,13, 0.219682D-07 / 7,12,13, -.735310D-08 / 8,12,13, 0.974289D-08 / 9,12,13, 0.125018D-07 / 10,12,13, -.980538D-08 / 11,12,13, -.249257D-07 / 12,12,13, -.106404D-07 / 1,13,13, -.805903D-09 / 2,13,13, 0.668436D-09 / 3,13,13, 0.803761D-08 / 4,13,13, -.322482D-08 / 5,13,13, -.879595D-08 / 6,13,13, -.375147D-07 / 7,13,13, -.119822D-07 / 8,13,13, 0.219245D-08 / 9,13,13, 0.164038D-07 / 10,13,13, -.371577D-08 / 11,13,13, 0.333983D-07 / 12,13,13, 0.115761D-07 / 13,13,13, 0.227068D-08 / 1, 1,14, -.141676D-08 / 1, 2,14, 0.260037D-08 / 2, 2,14, 0.130945D-08 / 1, 3,14, 0.603217D-09 / 2, 3,14, -.315786D-08 / 3, 3,14, -.242539D-08 / 1, 4,14, -.567689D-08 / 2, 4,14, -.867874D-08 / 3, 4,14, -.146204D-08 / 4, 4,14, 0.231138D-07 / 1, 5,14, -.157027D-08 / 2, 5,14, -.376949D-08 / 3, 5,14, 0.574616D-08 / 4, 5,14, 0.175228D-07 / 5, 5,14, 0.196118D-08 / 1, 6,14, -.259968D-08 / 2, 6,14, 0.198579D-08 / 3, 6,14, 0.355839D-08 / 4, 6,14, -.787046D-08 / 5, 6,14, -.394410D-08 / 6, 6,14, 0.160174D-07 / 1, 7,14, -.347574D-08 / 2, 7,14, -.239102D-08 / 3, 7,14, -.948420D-08 / 5, 7,14, 0.113763D-07 / 7, 7,14, -.858934D-08 / 1, 8,14, 0.282319D-08 / 2, 8,14, -.494693D-09 / 3, 8,14, -.138897D-07 / 4, 8,14, 0.148617D-08 / 6, 8,14, 0.715822D-08 / 7, 8,14, 0.895822D-08 / 8, 8,14, -.839116D-08 / 1, 9,14, 0.492925D-09 / 2, 9,14, -.490940D-08 / 3, 9,14, 0.702741D-09 / 4, 9,14, 0.587232D-08 / 5, 9,14, 0.115803D-08 / 6, 9,14, 0.103401D-07 / 7, 9,14, 0.109815D-07 / 8, 9,14, -.373964D-08 / 9, 9,14, 0.162370D-08 / 1,10,14, -.267085D-08 / 2,10,14, 0.181902D-08 / 3,10,14, -.371844D-08 / 4,10,14, -.270662D-08 / 6,10,14, -.149784D-07 / 7,10,14, 0.815198D-08 / 8,10,14, -.128557D-07 / 9,10,14, -.183743D-07 / 10,10,14, 0.111742D-07 / 1,11,14, -.124852D-08 / 2,11,14, -.124899D-08 / 3,11,14, 0.749388D-08 / 4,11,14, 0.109653D-07 / 5,11,14, 0.907668D-08 / 6,11,14, -.183354D-07 / 7,11,14, -.190536D-07 / 8,11,14, 0.638642D-08 / 9,11,14, -.160688D-08 / 10,11,14, 0.549208D-07 / 11,11,14, 0.200467D-08 / 1,12,14, 0.188765D-08 / 2,12,14, 0.404254D-08 / 3,12,14, 0.158580D-07 / 4,12,14, -.245500D-08 / 5,12,14, -.816903D-08 / 6,12,14, -.930573D-08 / 7,12,14, -.326347D-07 / 8,12,14, 0.120824D-07 / 9,12,14, -.658300D-09 / 10,12,14, -.297093D-07 / 11,12,14, -.307775D-07 / 12,12,14, 0.177196D-07 / 1,13,14, 0.270049D-08 / 2,13,14, -.968013D-08 / 3,13,14, 0.553857D-08 / 4,13,14, 0.105198D-07 / 5,13,14, -.738992D-09 / 6,13,14, 0.582274D-08 / 7,13,14, -.297996D-07 / 8,13,14, -.877040D-08 / 9,13,14, -.633884D-08 / 10,13,14, 0.128955D-07 / 11,13,14, -.844492D-08 / 12,13,14, 0.127084D-07 / 13,13,14, 0.110655D-07 / 3,14,14, 0.233977D-08 / 5,14,14, -.291358D-08 / 6,14,14, -.581177D-08 / 7,14,14, -.144358D-07 / 8,14,14, -.680216D-08 / 9,14,14, 0.387589D-07 / 10,14,14, -.309040D-07 / 11,14,14, 0.383166D-07 / 12,14,14, -.135230D-07 / 13,14,14, 0.968530D-08 / 14,14,14, 0.887904D-08 / 1, 1,15, 0.982015D-09 / 1, 2,15, -.226634D-08 / 1, 3,15, 0.731783D-08 / 2, 3,15, -.179144D-08 / 3, 3,15, 0.636198D-08 / 1, 4,15, 0.970176D-08 / 2, 4,15, 0.257629D-07 / 3, 4,15, -.998088D-08 / 4, 4,15, -.658284D-07 / 1, 5,15, 0.696640D-09 / 2, 5,15, 0.896432D-08 / 3, 5,15, -.117761D-07 / 4, 5,15, -.498144D-07 / 5, 5,15, -.582394D-08 / 1, 6,15, -.221501D-08 / 2, 6,15, -.251987D-08 / 3, 6,15, 0.114392D-07 / 4, 6,15, 0.209098D-07 / 6, 6,15, -.161895D-08 / 2, 7,15, -.234812D-08 / 3, 7,15, -.912001D-08 / 4, 7,15, 0.960202D-08 / 5, 7,15, 0.343734D-08 / 6, 7,15, -.920718D-08 / 7, 7,15, -.106657D-08 / 1, 8,15, 0.247364D-08 / 2, 8,15, -.544739D-08 / 3, 8,15, -.947065D-08 / 4, 8,15, 0.347741D-08 / 5, 8,15, 0.674802D-08 / 7, 8,15, 0.124243D-08 / 8, 8,15, -.616552D-08 / 1, 9,15, -.467369D-08 / 2, 9,15, 0.316007D-08 / 3, 9,15, -.762104D-08 / 4, 9,15, -.189398D-07 / 5, 9,15, -.638654D-08 / 6, 9,15, 0.510678D-08 / 7, 9,15, 0.102510D-08 / 8, 9,15, -.258869D-08 / 9, 9,15, -.151187D-07 / 1,10,15, -.102662D-07 / 2,10,15, -.355929D-08 / 3,10,15, 0.112583D-07 / 4,10,15, 0.280114D-07 / 5,10,15, 0.148883D-07 / 6,10,15, -.336079D-08 / 7,10,15, -.163779D-07 / 8,10,15, -.149226D-07 / 9,10,15, -.527173D-07 / 10,10,15, -.115784D-07 / 1,11,15, -.535080D-08 / 2,11,15, 0.147310D-08 / 3,11,15, -.700983D-08 / 4,11,15, -.277756D-07 / 5,11,15, -.353909D-08 / 6,11,15, -.760404D-08 / 7,11,15, 0.547287D-08 / 8,11,15, 0.233493D-08 / 9,11,15, 0.218128D-07 / 10,11,15, 0.161253D-07 / 11,11,15, -.475100D-09 / 1,12,15, 0.216919D-08 / 2,12,15, 0.244040D-08 / 3,12,15, 0.611965D-08 / 4,12,15, -.241429D-08 / 5,12,15, -.828930D-08 / 6,12,15, 0.600137D-08 / 7,12,15, 0.109751D-07 / 8,12,15, -.103680D-07 / 9,12,15, -.480393D-07 / 10,12,15, 0.844795D-08 / 11,12,15, 0.192392D-07 / 12,12,15, -.285867D-07 / 1,13,15, -.347938D-08 / 2,13,15, -.164159D-08 / 3,13,15, -.104635D-07 / 4,13,15, -.168829D-07 / 5,13,15, 0.281867D-08 / 6,13,15, 0.174189D-07 / 7,13,15, 0.245753D-08 / 8,13,15, -.183546D-07 / 9,13,15, -.106126D-07 / 10,13,15, 0.328291D-07 / 11,13,15, 0.249065D-07 / 12,13,15, -.323670D-07 / 13,13,15, -.465156D-08 / 1,14,15, 0.209944D-08 / 2,14,15, -.114079D-08 / 3,14,15, -.969348D-08 / 4,14,15, 0.419955D-08 / 5,14,15, 0.128718D-07 / 6,14,15, -.345605D-08 / 7,14,15, -.839764D-08 / 8,14,15, -.705638D-08 / 9,14,15, 0.422346D-07 / 10,14,15, -.127001D-07 / 11,14,15, 0.279317D-08 / 12,14,15, 0.406985D-07 / 13,14,15, 0.248553D-08 / 14,14,15, -.255417D-07 / 1,15,15, -.414535D-09 / 2,15,15, -.134553D-08 / 3,15,15, -.738683D-08 / 4,15,15, -.131261D-07 / 5,15,15, -.116854D-08 / 7,15,15, -.135381D-07 / 8,15,15, -.197093D-07 / 9,15,15, 0.210199D-07 / 10,15,15, 0.538811D-07 / 11,15,15, 0.621821D-07 / 12,15,15, -.517942D-07 / 13,15,15, 0.878206D-08 / 14,15,15, 0.314273D-07 / 15,15,15, -.242100D-07 / 1, 1,16, -.931517D-08 / 1, 2,16, 0.271505D-08 / 2, 2,16, 0.186116D-08 / 1, 3,16, -.391788D-08 / 2, 3,16, -.300766D-08 / 3, 3,16, -.533296D-08 / 1, 4,16, -.400336D-08 / 2, 4,16, -.151563D-07 / 3, 4,16, 0.130098D-07 / 4, 4,16, 0.503493D-07 / 2, 5,16, -.430886D-08 / 3, 5,16, 0.108452D-07 / 4, 5,16, 0.302348D-07 / 5, 5,16, 0.272211D-08 / 1, 6,16, -.422567D-08 / 2, 6,16, 0.944161D-09 / 3, 6,16, -.695566D-08 / 4, 6,16, -.142394D-07 / 5, 6,16, -.302194D-08 / 6, 6,16, -.192030D-08 / 1, 7,16, 0.665812D-08 / 2, 7,16, 0.186344D-08 / 3, 7,16, 0.486665D-08 / 4, 7,16, 0.256403D-08 / 5, 7,16, -.283455D-08 / 6, 7,16, -.973936D-08 / 1, 8,16, 0.453363D-08 / 2, 8,16, 0.497457D-09 / 3, 8,16, 0.375615D-08 / 4, 8,16, 0.111648D-08 / 5, 8,16, 0.140372D-08 / 6, 8,16, -.103762D-08 / 7, 8,16, 0.576728D-08 / 8, 8,16, 0.145050D-08 / 1, 9,16, 0.802737D-08 / 2, 9,16, -.118693D-08 / 3, 9,16, 0.239647D-08 / 4, 9,16, 0.674426D-08 / 5, 9,16, -.557533D-08 / 6, 9,16, 0.574817D-08 / 8, 9,16, -.140089D-08 / 9, 9,16, 0.190745D-07 / 1,10,16, 0.392695D-08 / 2,10,16, 0.876499D-09 / 3,10,16, -.124069D-07 / 4,10,16, -.162076D-07 / 5,10,16, 0.254783D-07 / 6,10,16, -.176126D-07 / 7,10,16, -.479982D-08 / 8,10,16, 0.261621D-07 / 9,10,16, -.570043D-07 / 10,10,16, 0.903243D-08 / 1,11,16, -.440867D-08 / 2,11,16, -.657074D-08 / 3,11,16, 0.828935D-08 / 4,11,16, 0.240271D-07 / 5,11,16, -.327959D-08 / 6,11,16, 0.218529D-08 / 7,11,16, 0.538304D-08 / 8,11,16, -.144463D-07 / 9,11,16, -.909365D-08 / 10,11,16, -.432122D-07 / 11,11,16, 0.160557D-07 / 1,12,16, 0.425752D-08 / 2,12,16, 0.218704D-08 / 3,12,16, -.110799D-07 / 4,12,16, -.206783D-07 / 5,12,16, 0.212143D-08 / 6,12,16, -.794458D-08 / 7,12,16, 0.492862D-08 / 8,12,16, 0.134166D-07 / 9,12,16, 0.470972D-07 / 10,12,16, 0.556578D-08 / 11,12,16, -.335707D-07 / 12,12,16, 0.246510D-07 / 2,13,16, -.160043D-08 / 3,13,16, -.683711D-08 / 4,13,16, 0.576405D-08 / 5,13,16, 0.108181D-07 / 6,13,16, 0.838348D-08 / 7,13,16, 0.755222D-08 / 8,13,16, 0.648686D-08 / 9,13,16, 0.115834D-07 / 10,13,16, 0.242769D-07 / 11,13,16, -.145763D-07 / 12,13,16, -.108762D-08 / 13,13,16, 0.182944D-08 / 2,14,16, -.185609D-08 / 3,14,16, 0.938507D-08 / 4,14,16, 0.193952D-07 / 6,14,16, 0.152930D-07 / 7,14,16, -.109651D-07 / 8,14,16, -.269637D-07 / 9,14,16, -.350852D-07 / 10,14,16, 0.110266D-07 / 11,14,16, 0.232902D-07 / 12,14,16, -.148194D-07 / 13,14,16, -.754469D-08 / 14,14,16, -.243913D-08 / 1,15,16, -.852830D-09 / 2,15,16, -.555456D-09 / 3,15,16, -.552644D-08 / 4,15,16, -.111848D-07 / 5,15,16, -.296159D-08 / 6,15,16, -.278686D-08 / 7,15,16, -.148391D-07 / 8,15,16, -.124392D-07 / 9,15,16, 0.291340D-07 / 10,15,16, -.257463D-07 / 11,15,16, 0.148561D-07 / 12,15,16, 0.362487D-07 / 13,15,16, 0.138726D-07 / 14,15,16, -.349469D-07 / 15,15,16, 0.516642D-07 / 2,16,16, -.218581D-08 / 3,16,16, -.273483D-08 / 4,16,16, 0.132233D-07 / 5,16,16, 0.150688D-08 / 6,16,16, -.882167D-08 / 7,16,16, 0.180033D-08 / 8,16,16, 0.319867D-09 / 9,16,16, 0.612266D-07 / 10,16,16, 0.192752D-07 / 11,16,16, 0.289197D-07 / 12,16,16, -.869731D-08 / 13,16,16, 0.379597D-08 / 14,16,16, 0.123842D-07 / 15,16,16, -.384201D-07 / 16,16,16, 0.183594D-07 / 1, 1,17, -.506334D-09 / 1, 2,17, -.111299D-08 / 2, 2,17, 0.245249D-08 / 1, 3,17, 0.145882D-08 / 2, 3,17, 0.682143D-09 / 3, 3,17, 0.341179D-08 / 1, 4,17, 0.243944D-08 / 2, 4,17, 0.256771D-08 / 4, 4,17, -.223425D-08 / 2, 5,17, 0.134480D-08 / 3, 5,17, -.261094D-08 / 4, 5,17, -.398888D-08 / 5, 5,17, 0.255478D-08 / 1, 6,17, -.134954D-08 / 2, 6,17, 0.272453D-08 / 3, 6,17, 0.301647D-08 / 4, 6,17, 0.163138D-08 / 5, 6,17, -.378236D-08 / 6, 6,17, -.133856D-07 / 1, 7,17, 0.873196D-09 / 2, 7,17, -.186881D-08 / 3, 7,17, 0.269884D-08 / 4, 7,17, 0.959409D-09 / 6, 7,17, 0.324232D-07 / 7, 7,17, -.237665D-07 / 1, 8,17, -.509506D-08 / 2, 8,17, -.348141D-08 / 3, 8,17, 0.285844D-08 / 4, 8,17, 0.114124D-08 / 7, 8,17, -.176415D-07 / 8, 8,17, -.147915D-07 / 1, 9,17, -.845724D-09 / 2, 9,17, 0.779582D-09 / 3, 9,17, -.238316D-08 / 4, 9,17, -.168479D-08 / 5, 9,17, -.350060D-08 / 6, 9,17, -.821733D-08 / 7, 9,17, 0.182717D-07 / 8, 9,17, -.221365D-07 / 9, 9,17, 0.208337D-08 / 1,10,17, -.543072D-09 / 2,10,17, 0.886936D-09 / 3,10,17, 0.184024D-08 / 4,10,17, -.223444D-08 / 5,10,17, 0.895864D-08 / 6,10,17, -.629112D-09 / 7,10,17, -.734942D-08 / 8,10,17, 0.159444D-07 / 9,10,17, -.381824D-07 / 10,10,17, 0.149463D-07 / 2,11,17, -.185129D-08 / 3,11,17, -.149204D-08 / 4,11,17, 0.720900D-09 / 5,11,17, -.236293D-08 / 6,11,17, 0.284194D-07 / 7,11,17, -.263428D-07 / 8,11,17, 0.110543D-07 / 9,11,17, 0.395967D-07 / 10,11,17, -.307639D-07 / 11,11,17, -.168153D-07 / 1,12,17, 0.627061D-08 / 2,12,17, 0.410957D-08 / 3,12,17, -.134930D-08 / 4,12,17, -.342740D-08 / 5,12,17, -.366057D-08 / 6,12,17, 0.191663D-07 / 7,12,17, -.858690D-08 / 8,12,17, 0.412891D-07 / 9,12,17, 0.134062D-08 / 10,12,17, -.185909D-08 / 11,12,17, -.147068D-07 / 12,12,17, -.295035D-07 / 2,13,17, -.233390D-08 / 3,13,17, 0.394123D-08 / 5,13,17, -.105996D-07 / 6,13,17, -.169934D-07 / 7,13,17, -.126236D-07 / 8,13,17, 0.519294D-08 / 9,13,17, -.422615D-07 / 10,13,17, 0.291716D-07 / 11,13,17, -.143289D-07 / 12,13,17, 0.460792D-07 / 13,13,17, 0.397757D-07 / 1,14,17, 0.140148D-08 / 2,14,17, 0.497070D-08 / 3,14,17, -.179308D-08 / 4,14,17, 0.314217D-08 / 5,14,17, -.195162D-08 / 6,14,17, -.120757D-07 / 7,14,17, 0.221832D-07 / 8,14,17, 0.293617D-07 / 9,14,17, -.180940D-07 / 10,14,17, 0.691252D-08 / 11,14,17, 0.147991D-07 / 12,14,17, -.147232D-07 / 13,14,17, 0.428684D-07 / 14,14,17, -.320776D-07 / 1,15,17, -.180809D-08 / 2,15,17, 0.117730D-08 / 4,15,17, -.240904D-08 / 6,15,17, 0.305671D-08 / 7,15,17, 0.769663D-08 / 8,15,17, -.551476D-08 / 9,15,17, 0.193159D-07 / 10,15,17, -.110804D-07 / 11,15,17, 0.194185D-08 / 12,15,17, -.881610D-09 / 13,15,17, -.257491D-07 / 14,15,17, -.404351D-08 / 15,15,17, -.496322D-08 / 1,16,17, -.499321D-09 / 2,16,17, 0.143473D-08 / 3,16,17, -.110566D-08 / 4,16,17, 0.609574D-09 / 5,16,17, -.552753D-09 / 6,16,17, 0.416795D-08 / 7,16,17, 0.590695D-08 / 8,16,17, -.915419D-08 / 9,16,17, 0.244698D-07 / 10,16,17, -.356561D-07 / 11,16,17, 0.167761D-07 / 12,16,17, -.114921D-07 / 13,16,17, -.295568D-07 / 14,16,17, -.170776D-07 / 15,16,17, 0.363480D-07 / 16,16,17, 0.177115D-07 / 2,17,17, -.487586D-08 / 3,17,17, -.101209D-08 / 5,17,17, -.143325D-08 / 6,17,17, 0.227540D-08 / 7,17,17, 0.196333D-08 / 8,17,17, 0.224764D-08 / 9,17,17, 0.124236D-07 / 10,17,17, -.154590D-07 / 11,17,17, 0.924151D-08 / 12,17,17, -.117252D-08 / 13,17,17, -.192379D-07 / 14,17,17, 0.268050D-08 / 15,17,17, -.203222D-08 / 16,17,17, 0.437767D-08 / 17,17,17, 0.368354D-07 / 1, 1,18, 0.623738D-09 / 1, 2,18, 0.202218D-08 / 2, 3,18, -.335483D-08 / 3, 3,18, -.306764D-08 / 2, 4,18, 0.976797D-09 / 3, 4,18, 0.245694D-08 / 4, 4,18, 0.580126D-09 / 2, 5,18, 0.756185D-09 / 3, 5,18, 0.310190D-08 / 4, 5,18, -.565400D-09 / 5, 5,18, -.976229D-09 / 1, 6,18, -.225653D-08 / 3, 6,18, 0.104596D-08 / 5, 6,18, 0.135898D-08 / 1, 7,18, 0.336211D-08 / 2, 7,18, 0.144255D-08 / 3, 7,18, 0.482837D-09 / 4, 7,18, -.162124D-08 / 6, 7,18, -.849471D-08 / 7, 7,18, 0.780418D-08 / 1, 8,18, 0.762586D-09 / 2, 8,18, -.902224D-09 / 3, 8,18, -.164551D-08 / 4, 8,18, 0.522641D-09 / 5, 8,18, -.215118D-08 / 6, 8,18, -.136795D-07 / 7, 8,18, 0.275737D-07 / 8, 8,18, 0.148203D-07 / 1, 9,18, -.206382D-08 / 3, 9,18, 0.568986D-09 / 4, 9,18, 0.434532D-08 / 5, 9,18, 0.422146D-08 / 6, 9,18, -.134246D-07 / 7, 9,18, 0.159028D-07 / 8, 9,18, 0.207289D-07 / 9, 9,18, 0.306411D-08 / 1,10,18, 0.546113D-09 / 3,10,18, 0.116134D-08 / 4,10,18, 0.134315D-08 / 5,10,18, -.681855D-09 / 6,10,18, 0.395186D-08 / 7,10,18, -.378696D-08 / 8,10,18, -.389436D-08 / 9,10,18, -.277946D-08 / 10,10,18, -.236787D-07 / 1,11,18, 0.347768D-08 / 2,11,18, -.692029D-09 / 3,11,18, -.132031D-08 / 4,11,18, -.456552D-08 / 5,11,18, 0.196841D-08 / 6,11,18, 0.136314D-07 / 7,11,18, -.299392D-07 / 8,11,18, -.277471D-07 / 9,11,18, -.322399D-07 / 10,11,18, 0.356423D-08 / 11,11,18, 0.166331D-07 / 1,12,18, -.380867D-08 / 2,12,18, -.231638D-08 / 3,12,18, 0.114396D-08 / 4,12,18, 0.109563D-07 / 5,12,18, 0.715564D-09 / 6,12,18, 0.108109D-07 / 7,12,18, -.907618D-08 / 8,12,18, 0.591522D-08 / 9,12,18, 0.154056D-07 / 10,12,18, 0.986475D-08 / 11,12,18, -.200824D-07 / 12,12,18, 0.994257D-08 / 2,13,18, -.271875D-08 / 3,13,18, -.236486D-08 / 4,13,18, 0.302398D-08 / 5,13,18, -.226524D-08 / 6,13,18, 0.441041D-08 / 7,13,18, -.588055D-08 / 8,13,18, -.138918D-07 / 9,13,18, -.137573D-07 / 10,13,18, 0.182102D-07 / 11,13,18, 0.574818D-08 / 12,13,18, 0.730091D-08 / 13,13,18, 0.572122D-08 / 1,14,18, 0.632205D-08 / 2,14,18, 0.484838D-08 / 3,14,18, -.588597D-08 / 4,14,18, -.117047D-07 / 5,14,18, -.322396D-08 / 6,14,18, -.200185D-07 / 7,14,18, 0.433394D-07 / 8,14,18, 0.504668D-07 / 9,14,18, 0.210862D-08 / 10,14,18, -.963294D-08 / 11,14,18, -.110039D-07 / 12,14,18, -.449148D-07 / 13,14,18, 0.402420D-08 / 14,14,18, 0.192634D-07 / 1,15,18, 0.261760D-08 / 2,15,18, -.831308D-09 / 3,15,18, -.281531D-08 / 6,15,18, 0.606051D-09 / 7,15,18, 0.173347D-08 / 8,15,18, -.119790D-07 / 9,15,18, -.144515D-07 / 10,15,18, 0.383008D-07 / 11,15,18, 0.410818D-07 / 12,15,18, -.481467D-07 / 13,15,18, 0.511114D-09 / 14,15,18, 0.284392D-07 / 15,15,18, 0.136126D-07 / 1,16,18, 0.650901D-09 / 2,16,18, -.391115D-08 / 3,16,18, -.548151D-08 / 4,16,18, -.329839D-08 / 5,16,18, 0.328008D-08 / 6,16,18, 0.968053D-09 / 7,16,18, 0.344612D-08 / 8,16,18, 0.611712D-08 / 9,16,18, 0.154881D-07 / 10,16,18, 0.687561D-07 / 11,16,18, -.214265D-07 / 12,16,18, 0.698128D-08 / 13,16,18, -.112673D-07 / 14,16,18, -.511660D-08 / 15,16,18, -.544054D-07 / 16,16,18, -.262741D-07 / 2,17,18, -.227718D-08 / 3,17,18, -.296882D-08 / 4,17,18, -.329245D-08 / 5,17,18, 0.269642D-08 / 6,17,18, -.583442D-09 / 7,17,18, -.627582D-08 / 9,17,18, 0.488368D-08 / 11,17,18, 0.701258D-08 / 13,17,18, -.877595D-08 / 14,17,18, 0.218323D-08 / 15,17,18, -.112808D-07 / 16,17,18, -.192012D-07 / 17,17,18, 0.200452D-07 / 1,18,18, 0.305569D-09 / 2,18,18, -.368089D-09 / 3,18,18, 0.447318D-08 / 4,18,18, 0.467692D-08 / 5,18,18, -.459797D-08 / 6,18,18, 0.344343D-08 / 7,18,18, 0.480427D-08 / 8,18,18, -.232722D-08 / 9,18,18, 0.865105D-08 / 10,18,18, 0.579644D-08 / 11,18,18, 0.825745D-08 / 12,18,18, -.396739D-08 / 13,18,18, 0.380914D-08 / 14,18,18, 0.244807D-08 / 15,18,18, 0.150091D-08 / 16,18,18, 0.937648D-08 / 17,18,18, 0.331510D-07 / 18,18,18, -.356539D-07 / 1, 1,19, 0.132526D-07 / 1, 2,19, -.448045D-07 / 2, 2,19, 0.571643D-06 / 1, 3,19, 0.273948D-07 / 2, 3,19, -.279799D-06 / 3, 3,19, 0.398082D-07 / 1, 4,19, -.112080D-07 / 2, 4,19, 0.191608D-06 / 3, 4,19, -.496990D-07 / 4, 4,19, 0.166740D-07 / 1, 5,19, 0.136560D-08 / 2, 5,19, -.496704D-07 / 3, 5,19, 0.121005D-07 / 4, 5,19, -.863720D-08 / 5, 5,19, 0.108306D-08 / 1, 6,19, -.688274D-07 / 2, 6,19, -.231815D-07 / 3, 6,19, -.396261D-07 / 4, 6,19, 0.641447D-08 / 5, 6,19, 0.199599D-08 / 6, 6,19, 0.965499D-07 / 1, 7,19, 0.252161D-07 / 2, 7,19, 0.275051D-08 / 3, 7,19, 0.163166D-07 / 4, 7,19, -.440152D-08 / 5, 7,19, -.207295D-08 / 6, 7,19, -.761325D-07 / 7, 7,19, 0.142952D-07 / 1, 8,19, -.110165D-06 / 2, 8,19, -.621407D-07 / 3, 8,19, -.573702D-07 / 4, 8,19, 0.533953D-08 / 5, 8,19, 0.842160D-08 / 6, 8,19, 0.317251D-06 / 7, 8,19, -.107871D-06 / 8, 8,19, 0.245349D-06 / 1, 9,19, 0.204295D-07 / 2, 9,19, -.183473D-08 / 3, 9,19, 0.135098D-07 / 4, 9,19, -.308854D-08 / 5, 9,19, -.157175D-08 / 6, 9,19, -.562461D-07 / 7, 9,19, 0.169665D-07 / 8, 9,19, -.842444D-07 / 9, 9,19, 0.697416D-08 / 1,10,19, -.544742D-08 / 2,10,19, 0.911315D-09 / 3,10,19, -.330546D-08 / 4,10,19, 0.105895D-08 / 5,10,19, 0.815743D-09 / 6,10,19, 0.156641D-07 / 7,10,19, -.452487D-08 / 8,10,19, 0.212436D-07 / 9,10,19, -.333073D-08 / 1,11,19, -.630326D-07 / 2,11,19, -.239791D-08 / 3,11,19, -.396061D-07 / 4,11,19, 0.823193D-08 / 5,11,19, 0.599687D-08 / 6,11,19, 0.179573D-06 / 7,11,19, -.540506D-07 / 8,11,19, 0.263850D-06 / 9,11,19, -.447467D-07 / 10,11,19, 0.121933D-07 / 11,11,19, 0.684212D-07 / 1,12,19, -.399535D-07 / 2,12,19, 0.729613D-08 / 3,12,19, -.282109D-07 / 4,12,19, 0.738399D-08 / 5,12,19, 0.426759D-08 / 6,12,19, 0.116122D-06 / 7,12,19, -.348731D-07 / 8,12,19, 0.164080D-06 / 9,12,19, -.268807D-07 / 10,12,19, 0.706099D-08 / 11,12,19, 0.842285D-07 / 12,12,19, 0.243079D-07 / 1,13,19, 0.236305D-07 / 2,13,19, 0.156672D-07 / 3,13,19, 0.119199D-07 / 4,13,19, -.113780D-08 / 5,13,19, -.436652D-08 / 6,13,19, -.708695D-07 / 7,13,19, 0.191010D-07 / 8,13,19, -.975127D-07 / 9,13,19, 0.167228D-07 / 10,13,19, -.389891D-08 / 11,13,19, -.528419D-07 / 12,13,19, -.328104D-07 / 13,13,19, 0.910380D-08 / 1,14,19, -.362662D-08 / 2,14,19, 0.589811D-08 / 3,14,19, -.428177D-08 / 4,14,19, 0.202332D-08 / 6,14,19, 0.844398D-08 / 7,14,19, -.605019D-08 / 8,14,19, 0.117118D-07 / 9,14,19, 0.537493D-09 / 10,14,19, -.718317D-09 / 11,14,19, 0.712503D-08 / 12,14,19, 0.277565D-08 / 13,14,19, -.428933D-08 / 14,14,19, -.231178D-08 / 1,15,19, -.586708D-09 / 2,15,19, -.492976D-09 / 6,15,19, -.313421D-08 / 8,15,19, -.174704D-08 / 9,15,19, 0.530199D-09 / 11,15,19, 0.177640D-08 / 12,15,19, 0.254573D-08 / 13,15,19, -.115394D-08 / 14,15,19, -.323197D-08 / 15,15,19, -.230901D-08 / 1,16,19, -.138778D-08 / 2,16,19, -.411790D-08 / 4,16,19, -.721881D-09 / 6,16,19, 0.174893D-08 / 7,16,19, -.149620D-08 / 8,16,19, 0.455748D-08 / 9,16,19, -.117896D-08 / 10,16,19, 0.619659D-09 / 11,16,19, 0.499479D-08 / 12,16,19, 0.353884D-08 / 13,16,19, -.170582D-08 / 14,16,19, -.189586D-08 / 15,16,19, -.289759D-08 / 16,16,19, -.136561D-08 / 1,17,19, 0.221913D-08 / 2,17,19, -.123556D-07 / 3,17,19, 0.374612D-08 / 4,17,19, -.147214D-08 / 5,17,19, 0.947169D-09 / 7,17,19, -.254605D-08 / 8,17,19, -.215614D-08 / 9,17,19, 0.209052D-08 / 11,17,19, -.162388D-08 / 12,17,19, -.282861D-08 / 14,17,19, -.281043D-08 / 15,17,19, -.541947D-09 / 16,17,19, -.506079D-09 / 17,17,19, -.386206D-08 / 2,18,19, -.594068D-09 / 6,18,19, 0.265184D-08 / 7,18,19, -.918388D-09 / 8,18,19, 0.229627D-08 / 9,18,19, 0.597614D-09 / 11,18,19, 0.123346D-08 / 13,18,19, -.120178D-08 / 17,18,19, -.102094D-08 / 18,18,19, -.116431D-08 / 1,19,19, -.888976D-09 / 2,19,19, 0.631069D-08 / 3,19,19, -.300750D-08 / 4,19,19, 0.417478D-08 / 5,19,19, 0.270299D-08 / 6,19,19, 0.247126D-07 / 7,19,19, 0.284156D-08 / 8,19,19, 0.131875D-07 / 9,19,19, -.109682D-08 / 11,19,19, -.158670D-08 / 13,19,19, 0.784635D-08 / 14,19,19, 0.148968D-07 / 15,19,19, 0.941264D-08 / 16,19,19, 0.641016D-08 / 18,19,19, -.192255D-08 / 19,19,19, -.165893D-05 / 1, 1,20, 0.421398D-07 / 1, 2,20, -.171704D-07 / 2, 2,20, 0.746264D-08 / 1, 3,20, 0.146339D-07 / 2, 3,20, 0.350964D-08 / 3, 3,20, 0.823610D-08 / 1, 4,20, -.348556D-07 / 2, 4,20, 0.948593D-08 / 3, 4,20, -.672100D-08 / 4, 4,20, 0.121442D-07 / 1, 5,20, -.660875D-08 / 2, 5,20, -.143070D-08 / 3, 5,20, -.452860D-08 / 4, 5,20, 0.578937D-08 / 5, 5,20, 0.289279D-08 / 1, 6,20, 0.425636D-07 / 2, 6,20, -.262469D-07 / 3, 6,20, -.217837D-08 / 4, 6,20, -.197613D-07 / 5, 6,20, -.249323D-08 / 6, 6,20, 0.414834D-07 / 1, 7,20, -.811244D-07 / 2, 7,20, 0.470889D-07 / 3, 7,20, -.225192D-08 / 4, 7,20, 0.388053D-07 / 5, 7,20, -.303148D-08 / 6, 7,20, -.136274D-06 / 7, 7,20, 0.121076D-06 / 1, 8,20, -.826057D-07 / 2, 8,20, 0.630043D-07 / 3, 8,20, 0.501128D-08 / 4, 8,20, 0.468019D-07 / 5, 8,20, -.470730D-08 / 6, 8,20, -.132694D-06 / 7, 8,20, 0.239034D-06 / 8, 8,20, 0.139671D-06 / 1, 9,20, -.877749D-07 / 2, 9,20, 0.276955D-07 / 3, 9,20, -.193666D-07 / 4, 9,20, 0.306675D-07 / 5, 9,20, 0.124980D-08 / 6, 9,20, -.480312D-07 / 7, 9,20, 0.108542D-06 / 8, 9,20, 0.127008D-06 / 9, 9,20, 0.554388D-07 / 1,10,20, 0.756764D-08 / 2,10,20, -.213037D-08 / 3,10,20, -.181845D-08 / 4,10,20, -.183166D-07 / 5,10,20, 0.296729D-08 / 6,10,20, 0.804677D-08 / 7,10,20, -.214801D-07 / 8,10,20, -.255584D-07 / 9,10,20, -.305153D-07 / 10,10,20, 0.586558D-08 / 1,11,20, 0.115600D-06 / 2,11,20, -.313700D-07 / 3,11,20, 0.166255D-07 / 4,11,20, -.531078D-07 / 5,11,20, -.789117D-08 / 6,11,20, 0.675172D-07 / 7,11,20, -.117136D-06 / 8,11,20, -.147873D-06 / 9,11,20, -.154721D-06 / 10,11,20, -.173599D-08 / 11,11,20, 0.703142D-07 / 1,12,20, -.720803D-07 / 2,12,20, -.902711D-08 / 3,12,20, -.188792D-07 / 4,12,20, 0.136365D-07 / 5,12,20, 0.128151D-07 / 6,12,20, 0.186859D-07 / 7,12,20, -.275904D-07 / 8,12,20, -.424201D-07 / 9,12,20, 0.588758D-07 / 10,12,20, 0.149037D-07 / 11,12,20, -.816880D-07 / 12,12,20, 0.613817D-07 / 1,13,20, 0.615564D-07 / 2,13,20, 0.259455D-08 / 3,13,20, 0.326889D-07 / 4,13,20, -.293594D-07 / 5,13,20, -.160503D-07 / 6,13,20, 0.148045D-07 / 7,13,20, -.288961D-07 / 8,13,20, 0.221783D-07 / 9,13,20, -.714122D-07 / 10,13,20, -.238858D-07 / 11,13,20, 0.526619D-07 / 12,13,20, -.805944D-07 / 13,13,20, 0.744636D-07 / 1,14,20, 0.162016D-07 / 2,14,20, 0.511797D-07 / 3,14,20, 0.212568D-07 / 4,14,20, 0.166813D-07 / 5,14,20, -.614378D-08 / 6,14,20, -.104476D-06 / 7,14,20, 0.161235D-06 / 8,14,20, 0.191362D-06 / 9,14,20, 0.420105D-07 / 10,14,20, -.343355D-07 / 11,14,20, -.945048D-08 / 12,14,20, -.137083D-06 / 13,14,20, 0.148868D-07 / 14,14,20, 0.131768D-06 / 1,15,20, 0.157696D-06 / 2,15,20, 0.222313D-07 / 3,15,20, 0.674179D-07 / 4,15,20, -.689592D-07 / 5,15,20, -.278125D-07 / 6,15,20, -.356215D-07 / 7,15,20, 0.946670D-08 / 8,15,20, 0.188838D-07 / 9,15,20, -.169268D-06 / 10,15,20, -.560965D-07 / 11,15,20, 0.201126D-06 / 12,15,20, -.218644D-06 / 13,15,20, 0.163812D-06 / 14,15,20, 0.246183D-06 / 15,15,20, 0.292029D-06 / 1,16,20, 0.211300D-07 / 2,16,20, 0.412948D-07 / 3,16,20, 0.679841D-07 / 4,16,20, -.138195D-07 / 5,16,20, -.185613D-07 / 6,16,20, -.779661D-07 / 7,16,20, 0.845158D-07 / 8,16,20, 0.122965D-06 / 9,16,20, -.177445D-07 / 10,16,20, -.761024D-07 / 11,16,20, 0.944713D-08 / 12,16,20, -.487152D-07 / 13,16,20, 0.129484D-06 / 14,16,20, 0.168603D-06 / 15,16,20, 0.381892D-06 / 16,16,20, 0.258044D-06 / 1,17,20, -.124124D-07 / 2,17,20, 0.258308D-07 / 3,17,20, 0.257532D-08 / 4,17,20, 0.169218D-07 / 5,17,20, 0.279156D-08 / 6,17,20, -.324018D-08 / 7,17,20, 0.763923D-08 / 8,17,20, 0.649523D-07 / 9,17,20, 0.559434D-07 / 10,17,20, -.148332D-07 / 11,17,20, -.530577D-07 / 12,17,20, -.183006D-07 / 13,17,20, 0.221802D-08 / 14,17,20, 0.863269D-07 / 15,17,20, 0.378035D-07 / 16,17,20, 0.901672D-07 / 17,17,20, 0.283492D-07 / 1,18,20, 0.126534D-06 / 2,18,20, -.537052D-07 / 3,18,20, 0.210844D-07 / 4,18,20, -.492984D-07 / 5,18,20, -.106553D-07 / 6,18,20, 0.138619D-06 / 7,18,20, -.232504D-06 / 8,18,20, -.252252D-06 / 9,18,20, -.210736D-06 / 10,18,20, 0.188698D-07 / 11,18,20, 0.162695D-06 / 12,18,20, -.209666D-07 / 13,18,20, 0.587413D-07 / 14,18,20, -.139718D-06 / 15,18,20, 0.123038D-06 / 16,18,20, -.827916D-07 / 17,18,20, -.948911D-07 / 18,18,20, 0.216654D-06 / 1,19,20, -.763141D-09 / 3,19,20, -.147102D-08 / 4,19,20, 0.106744D-08 / 5,19,20, -.589188D-09 / 6,19,20, 0.200219D-08 / 7,19,20, 0.106516D-08 / 8,19,20, -.159937D-08 / 9,19,20, 0.481433D-09 / 10,19,20, -.599184D-09 / 11,19,20, -.338982D-08 / 12,19,20, -.695160D-09 / 14,19,20, 0.763813D-09 / 16,19,20, 0.624995D-09 / 19,19,20, 0.543923D-08 / 1,20,20, -.151828D-08 / 2,20,20, 0.167791D-07 / 3,20,20, -.276397D-08 / 4,20,20, -.297878D-07 / 5,20,20, 0.275589D-08 / 6,20,20, -.332397D-08 / 7,20,20, 0.333215D-07 / 8,20,20, 0.326063D-07 / 9,20,20, -.455393D-07 / 10,20,20, -.988898D-07 / 11,20,20, -.694734D-07 / 12,20,20, -.304544D-07 / 13,20,20, 0.149717D-08 / 14,20,20, 0.483493D-07 / 15,20,20, 0.105027D-06 / 16,20,20, 0.399372D-07 / 17,20,20, -.181747D-07 / 18,20,20, 0.121751D-06 / 19,20,20, 0.494763D-08 / 20,20,20, -.220974D-05 / 1, 1,21, 0.139759D-07 / 1, 2,21, 0.121711D-07 / 2, 2,21, 0.640230D-08 / 1, 3,21, -.805521D-08 / 2, 3,21, -.245429D-08 / 3, 3,21, 0.367894D-08 / 1, 4,21, 0.165140D-07 / 2, 4,21, 0.170073D-07 / 3, 4,21, -.570245D-08 / 4, 4,21, 0.119479D-07 / 1, 5,21, 0.740112D-08 / 2, 5,21, 0.370068D-08 / 3, 5,21, -.674811D-08 / 4, 5,21, 0.945500D-08 / 5, 5,21, 0.843469D-08 / 1, 6,21, 0.752510D-07 / 2, 6,21, 0.627739D-07 / 3, 6,21, -.650740D-08 / 4, 6,21, 0.783917D-07 / 5, 6,21, 0.150963D-07 / 6, 6,21, 0.174886D-06 / 1, 7,21, -.755157D-07 / 2, 7,21, -.790861D-07 / 3, 7,21, 0.152692D-07 / 4, 7,21, -.984999D-07 / 5, 7,21, -.304145D-07 / 6, 7,21, -.397739D-06 / 7, 7,21, 0.243995D-06 / 1, 8,21, 0.302081D-07 / 2, 8,21, -.261364D-08 / 3, 8,21, -.630038D-08 / 4, 8,21, -.101739D-07 / 6, 8,21, -.663590D-08 / 7, 8,21, 0.657365D-07 / 8, 8,21, 0.955860D-07 / 1, 9,21, 0.364493D-07 / 2, 9,21, 0.261999D-07 / 3, 9,21, -.131979D-07 / 4, 9,21, 0.336141D-07 / 5, 9,21, 0.208065D-07 / 6, 9,21, 0.133079D-06 / 7, 9,21, -.136618D-06 / 8, 9,21, 0.301124D-07 / 9, 9,21, 0.331935D-07 / 1,10,21, -.635964D-08 / 2,10,21, -.468835D-08 / 3,10,21, -.217226D-08 / 4,10,21, -.514076D-08 / 5,10,21, 0.118203D-07 / 6,10,21, -.391200D-07 / 7,10,21, 0.155904D-07 / 8,10,21, -.161270D-07 / 9,10,21, -.145738D-07 / 10,10,21, 0.921289D-08 / 1,11,21, -.519475D-07 / 2,11,21, -.492929D-07 / 3,11,21, 0.948320D-08 / 4,11,21, -.601250D-07 / 5,11,21, -.236673D-07 / 6,11,21, -.231578D-06 / 7,11,21, 0.261642D-06 / 8,11,21, -.416016D-07 / 9,11,21, -.105988D-06 / 10,11,21, 0.167360D-07 / 11,11,21, 0.972069D-07 / 1,12,21, -.916510D-07 / 2,12,21, -.198085D-07 / 3,12,21, 0.434578D-07 / 4,12,21, -.184391D-07 / 5,12,21, -.452633D-07 / 6,12,21, -.131865D-06 / 7,12,21, 0.807913D-07 / 8,12,21, -.254986D-06 / 9,12,21, -.149006D-06 / 10,12,21, 0.115097D-07 / 11,12,21, 0.154152D-06 / 12,12,21, 0.281146D-06 / 1,13,21, -.551384D-08 / 2,13,21, -.632158D-08 / 3,13,21, 0.496655D-07 / 4,13,21, -.226518D-07 / 5,13,21, -.942308D-07 / 6,13,21, 0.308788D-07 / 7,13,21, 0.254045D-07 / 8,13,21, 0.736073D-07 / 9,13,21, -.112986D-06 / 10,13,21, -.591927D-07 / 11,13,21, 0.251130D-07 / 12,13,21, 0.204988D-06 / 13,13,21, 0.406305D-06 / 1,14,21, -.321524D-07 / 2,14,21, 0.240109D-07 / 3,14,21, 0.151923D-07 / 4,14,21, 0.338575D-07 / 5,14,21, -.281208D-07 / 6,14,21, 0.932049D-07 / 7,14,21, -.162094D-06 / 8,14,21, -.233661D-06 / 9,14,21, -.758974D-07 / 10,14,21, 0.792060D-08 / 11,14,21, -.330138D-08 / 12,14,21, 0.412011D-06 / 13,14,21, 0.202209D-06 / 14,14,21, 0.234137D-06 / 1,15,21, 0.803747D-08 / 2,15,21, 0.948997D-09 / 3,15,21, -.160616D-07 / 4,15,21, 0.192512D-07 / 5,15,21, 0.249523D-07 / 6,15,21, 0.388456D-07 / 7,15,21, -.447143D-07 / 8,15,21, -.175734D-07 / 9,15,21, 0.585125D-07 / 10,15,21, 0.122977D-07 / 11,15,21, -.374667D-07 / 12,15,21, -.703051D-07 / 13,15,21, -.206789D-06 / 14,15,21, -.731001D-07 / 15,15,21, 0.127373D-07 / 1,16,21, -.126494D-07 / 2,16,21, 0.131121D-08 / 3,16,21, -.480470D-08 / 4,16,21, 0.456590D-08 / 5,16,21, 0.197525D-07 / 6,16,21, 0.187493D-07 / 7,16,21, -.299188D-07 / 8,16,21, -.220728D-07 / 9,16,21, 0.402607D-07 / 10,16,21, 0.823445D-09 / 11,16,21, -.343165D-07 / 12,16,21, -.235491D-07 / 13,16,21, -.179453D-06 / 14,16,21, -.118058D-06 / 15,16,21, 0.261090D-07 / 16,16,21, 0.523300D-07 / 1,17,21, -.171431D-07 / 2,17,21, -.122947D-07 / 3,17,21, 0.101577D-07 / 4,17,21, -.416407D-07 / 5,17,21, -.380392D-08 / 6,17,21, -.187332D-06 / 7,17,21, 0.113601D-06 / 8,17,21, 0.276346D-07 / 9,17,21, -.685579D-08 / 10,17,21, 0.814732D-09 / 11,17,21, 0.147945D-06 / 12,17,21, -.703333D-08 / 13,17,21, -.558046D-07 / 14,17,21, -.954293D-07 / 15,17,21, -.446064D-07 / 16,17,21, -.152969D-07 / 17,17,21, 0.305337D-06 / 1,18,21, -.318178D-07 / 2,18,21, 0.956249D-08 / 3,18,21, 0.116698D-08 / 4,18,21, 0.260587D-08 / 5,18,21, -.697205D-09 / 6,18,21, -.724390D-07 / 7,18,21, 0.776724D-07 / 8,18,21, 0.626951D-07 / 9,18,21, 0.310337D-07 / 10,18,21, -.121538D-07 / 11,18,21, -.116136D-07 / 12,18,21, 0.212493D-08 / 13,18,21, -.338461D-07 / 14,18,21, 0.623438D-08 / 15,18,21, -.297218D-07 / 16,18,21, 0.546744D-08 / 17,18,21, 0.145119D-06 / 18,18,21, 0.243767D-07 / 2,19,21, 0.470501D-08 / 3,19,21, -.131392D-08 / 4,19,21, 0.155847D-08 / 5,19,21, 0.706143D-09 / 6,19,21, 0.104229D-07 / 7,19,21, -.409190D-08 / 8,19,21, 0.563128D-08 / 9,19,21, 0.165534D-08 / 10,19,21, -.685952D-09 / 11,19,21, -.162614D-08 / 12,19,21, -.278798D-08 / 14,19,21, 0.601775D-09 / 16,19,21, 0.710191D-09 / 17,19,21, 0.145346D-08 / 18,19,21, 0.588811D-09 / 19,19,21, 0.192597D-07 / 1,20,21, 0.194540D-08 / 2,20,21, -.243705D-08 / 3,20,21, 0.108835D-08 / 4,20,21, 0.503299D-08 / 6,20,21, 0.107146D-07 / 7,20,21, -.133497D-07 / 8,20,21, -.593636D-08 / 9,20,21, 0.440221D-08 / 10,20,21, 0.104150D-07 / 11,20,21, 0.232687D-08 / 12,20,21, 0.511983D-08 / 13,20,21, -.214357D-08 / 14,20,21, 0.347813D-08 / 15,20,21, -.122572D-07 / 16,20,21, 0.691441D-08 / 17,20,21, 0.282885D-07 / 18,20,21, -.414174D-07 / 19,20,21, -.131097D-07 / 20,20,21, 0.292241D-06 / 1,21,21, 0.347035D-09 / 2,21,21, 0.107658D-07 / 3,21,21, -.156424D-07 / 4,21,21, -.163589D-07 / 5,21,21, 0.726289D-08 / 6,21,21, 0.180787D-07 / 7,21,21, 0.293167D-07 / 8,21,21, 0.637415D-08 / 9,21,21, -.900688D-08 / 10,21,21, -.266348D-07 / 11,21,21, -.132872D-07 / 12,21,21, -.462451D-07 / 13,21,21, -.633052D-07 / 14,21,21, -.811835D-07 / 15,21,21, 0.607130D-07 / 16,21,21, 0.279423D-07 / 17,21,21, -.461163D-08 / 18,21,21, 0.445502D-08 / 19,21,21, -.633842D-08 / 20,21,21, -.803491D-07 / 21,21,21, -.181834D-05 / 1, 1,22, -.200481D-07 / 1, 2,22, 0.195185D-07 / 2, 2,22, -.663792D-08 / 1, 3,22, 0.200060D-07 / 2, 3,22, 0.338456D-08 / 3, 3,22, -.717509D-08 / 1, 4,22, 0.104901D-07 / 3, 4,22, -.380669D-08 / 4, 4,22, -.118428D-07 / 1, 5,22, -.866389D-08 / 2, 5,22, 0.263066D-08 / 3, 5,22, -.169241D-08 / 4, 5,22, -.149083D-08 / 5, 5,22, 0.160538D-08 / 1, 6,22, -.208879D-08 / 2, 6,22, 0.332569D-07 / 3, 6,22, 0.285737D-08 / 4, 6,22, 0.265939D-07 / 5, 6,22, -.808808D-08 / 6, 6,22, 0.104568D-07 / 1, 7,22, 0.213840D-07 / 2, 7,22, -.561131D-07 / 3, 7,22, 0.182866D-07 / 4, 7,22, -.560677D-07 / 5, 7,22, -.774400D-08 / 6, 7,22, -.244365D-07 / 7, 7,22, 0.141381D-07 / 1, 8,22, 0.741060D-07 / 2, 8,22, -.290063D-07 / 3, 8,22, 0.244460D-07 / 4, 8,22, -.404729D-07 / 5, 8,22, -.362392D-07 / 6, 8,22, 0.902262D-07 / 7, 8,22, -.113253D-06 / 8, 8,22, -.248220D-07 / 1, 9,22, 0.331382D-07 / 2, 9,22, -.519810D-08 / 3, 9,22, -.484408D-08 / 4, 9,22, -.928843D-08 / 5, 9,22, -.227319D-08 / 6, 9,22, 0.503300D-07 / 7, 9,22, -.986589D-07 / 8, 9,22, -.615760D-07 / 9, 9,22, 0.786984D-08 / 1,10,22, -.229963D-07 / 2,10,22, 0.740731D-08 / 3,10,22, -.270132D-08 / 4,10,22, 0.839912D-08 / 5,10,22, 0.688266D-08 / 6,10,22, -.232437D-07 / 7,10,22, 0.177151D-07 / 8,10,22, -.156806D-07 / 9,10,22, 0.144877D-07 / 10,10,22, -.988810D-09 / 1,11,22, -.832314D-07 / 2,11,22, 0.127625D-07 / 3,11,22, 0.147976D-07 / 4,11,22, 0.862133D-08 / 5,11,22, 0.658695D-08 / 6,11,22, -.769136D-07 / 7,11,22, 0.147265D-06 / 8,11,22, 0.102968D-06 / 9,11,22, 0.319289D-07 / 10,11,22, -.219783D-07 / 11,11,22, -.764436D-07 / 1,12,22, 0.496866D-07 / 2,12,22, -.908158D-08 / 3,12,22, -.682940D-07 / 4,12,22, 0.131975D-07 / 5,12,22, 0.444690D-07 / 6,12,22, -.336060D-07 / 7,12,22, 0.624013D-07 / 8,12,22, -.414476D-07 / 9,12,22, 0.311871D-08 / 10,12,22, 0.682210D-07 / 11,12,22, 0.877577D-07 / 12,12,22, -.111164D-06 / 1,13,22, 0.836624D-07 / 2,13,22, 0.134875D-07 / 3,13,22, -.411392D-08 / 4,13,22, -.591354D-08 / 5,13,22, -.502514D-07 / 6,13,22, 0.802337D-07 / 7,13,22, 0.665071D-07 / 8,13,22, 0.362609D-06 / 9,13,22, 0.176344D-07 / 10,13,22, -.645555D-07 / 11,13,22, -.807446D-07 / 12,13,22, -.400817D-06 / 13,13,22, 0.251205D-06 / 1,14,22, 0.495084D-08 / 2,14,22, 0.370725D-08 / 3,14,22, 0.315201D-07 / 4,14,22, -.427306D-08 / 5,14,22, 0.296034D-07 / 6,14,22, 0.821313D-07 / 7,14,22, -.223887D-06 / 8,14,22, -.116449D-06 / 9,14,22, 0.800449D-07 / 10,14,22, -.122679D-07 / 11,14,22, -.262598D-07 / 12,14,22, 0.598851D-07 / 13,14,22, -.137727D-06 / 14,14,22, -.953700D-07 / 1,15,22, -.498730D-07 / 2,15,22, 0.961750D-08 / 3,15,22, 0.198982D-07 / 4,15,22, -.108690D-08 / 5,15,22, 0.131026D-08 / 6,15,22, -.719475D-07 / 7,15,22, 0.677384D-07 / 8,15,22, -.121058D-07 / 9,15,22, -.242191D-07 / 10,15,22, -.658167D-08 / 11,15,22, -.874582D-08 / 12,15,22, 0.918901D-07 / 13,15,22, -.845436D-07 / 14,15,22, 0.647820D-07 / 15,15,22, 0.185825D-07 / 1,16,22, 0.100701D-06 / 2,16,22, -.977534D-08 / 3,16,22, -.835398D-07 / 4,16,22, 0.786712D-08 / 5,16,22, 0.152351D-07 / 6,16,22, -.805539D-07 / 7,16,22, 0.159342D-06 / 8,16,22, -.279926D-08 / 9,16,22, -.473140D-07 / 10,16,22, 0.832321D-07 / 11,16,22, 0.185877D-06 / 12,16,22, -.249932D-06 / 13,16,22, -.223240D-06 / 14,16,22, 0.339126D-06 / 15,16,22, 0.112588D-06 / 16,16,22, -.276097D-06 / 1,17,22, 0.265645D-07 / 2,17,22, 0.922956D-07 / 3,17,22, -.974301D-08 / 4,17,22, 0.103769D-06 / 5,17,22, 0.186888D-07 / 6,17,22, 0.275519D-06 / 7,17,22, -.340787D-06 / 8,17,22, 0.357860D-07 / 9,17,22, 0.166951D-06 / 10,17,22, -.340330D-07 / 11,17,22, -.281943D-06 / 12,17,22, -.623466D-07 / 13,17,22, -.354734D-07 / 14,17,22, 0.281276D-06 / 15,17,22, -.216148D-07 / 16,17,22, -.481926D-07 / 17,17,22, 0.716363D-07 / 1,18,22, 0.166483D-06 / 2,18,22, -.512728D-07 / 3,18,22, -.304678D-08 / 4,18,22, -.491171D-07 / 5,18,22, 0.742881D-08 / 6,18,22, 0.215893D-06 / 7,18,22, -.385774D-06 / 8,18,22, -.331731D-06 / 9,18,22, -.963750D-07 / 10,18,22, 0.486666D-07 / 11,18,22, 0.236825D-06 / 12,18,22, -.561444D-07 / 13,18,22, 0.606071D-07 / 14,18,22, -.111255D-06 / 15,18,22, 0.109646D-06 / 16,18,22, -.566483D-07 / 17,18,22, 0.125811D-06 / 18,18,22, -.143563D-06 / 5,19,22, 0.135030D-08 / 6,19,22, 0.780617D-08 / 7,19,22, 0.263314D-08 / 8,19,22, -.974361D-09 / 9,19,22, 0.971512D-09 / 10,19,22, -.113676D-08 / 11,19,22, -.405595D-08 / 12,19,22, -.328350D-08 / 13,19,22, 0.352074D-08 / 14,19,22, -.716501D-09 / 16,19,22, 0.758645D-09 / 17,19,22, -.479681D-08 / 18,19,22, -.174295D-08 / 19,19,22, 0.526840D-07 / 1,20,22, -.178778D-08 / 2,20,22, 0.596173D-08 / 3,20,22, -.304700D-08 / 4,20,22, -.164630D-07 / 5,20,22, -.118103D-08 / 6,20,22, 0.376746D-08 / 7,20,22, 0.135927D-07 / 8,20,22, 0.245696D-07 / 9,20,22, -.130279D-07 / 10,20,22, -.150626D-07 / 11,20,22, -.438097D-07 / 12,20,22, -.155857D-07 / 13,20,22, -.385564D-08 / 14,20,22, 0.276712D-07 / 15,20,22, 0.382372D-07 / 16,20,22, -.207452D-07 / 17,20,22, -.955167D-07 / 18,20,22, 0.254864D-06 / 19,20,22, -.124751D-07 / 20,20,22, -.590645D-06 / 1,21,22, -.205906D-08 / 2,21,22, -.703792D-08 / 3,21,22, 0.687612D-08 / 4,21,22, 0.625046D-08 / 5,21,22, -.677282D-08 / 6,21,22, 0.324170D-07 / 7,21,22, -.383502D-07 / 8,21,22, 0.109077D-07 / 9,21,22, 0.302088D-07 / 10,21,22, 0.504866D-08 / 11,21,22, -.215934D-07 / 12,21,22, 0.281521D-07 / 13,21,22, 0.149160D-07 / 14,21,22, 0.855692D-07 / 15,21,22, -.429966D-07 / 16,21,22, -.751752D-08 / 17,21,22, 0.144724D-06 / 18,21,22, -.770998D-08 / 19,21,22, -.916718D-07 / 20,21,22, -.135440D-06 / 21,21,22, 0.434383D-06 / 1,22,22, 0.146781D-08 / 2,22,22, -.126111D-08 / 3,22,22, -.878741D-09 / 4,22,22, 0.557282D-08 / 5,22,22, 0.466392D-08 / 6,22,22, 0.422256D-07 / 7,22,22, -.104084D-07 / 8,22,22, -.190688D-07 / 9,22,22, -.545152D-07 / 10,22,22, -.364941D-07 / 11,22,22, -.181564D-07 / 12,22,22, 0.435971D-08 / 13,22,22, -.261551D-07 / 14,22,22, -.241287D-07 / 15,22,22, -.514401D-08 / 16,22,22, 0.432608D-07 / 17,22,22, -.154278D-06 / 18,22,22, 0.895234D-07 / 19,22,22, -.443495D-07 / 20,22,22, -.113138D-05 / 21,22,22, -.215967D-05 / 22,22,22, 0.536899D-06 / 1, 1,23, -.154983D-07 / 1, 2,23, 0.713320D-08 / 2, 2,23, 0.506703D-08 / 1, 3,23, 0.116035D-07 / 2, 3,23, -.461757D-08 / 3, 3,23, -.402646D-08 / 1, 4,23, 0.773286D-08 / 2, 4,23, -.144305D-08 / 3, 4,23, -.509935D-08 / 4, 4,23, -.835865D-08 / 1, 5,23, 0.720030D-08 / 2, 5,23, -.139665D-08 / 4, 5,23, -.236342D-08 / 5, 5,23, -.209753D-08 / 1, 6,23, -.298902D-07 / 2, 6,23, -.674831D-08 / 3, 6,23, -.167722D-07 / 4, 6,23, 0.114200D-07 / 5, 6,23, 0.142834D-07 / 6, 6,23, -.874553D-08 / 1, 7,23, 0.312105D-07 / 2, 7,23, 0.538285D-08 / 3, 7,23, 0.214366D-07 / 4, 7,23, -.539058D-08 / 5, 7,23, 0.446159D-08 / 6, 7,23, 0.757076D-07 / 7, 7,23, -.109614D-06 / 1, 8,23, 0.242394D-07 / 2, 8,23, -.169247D-07 / 3, 8,23, -.110822D-07 / 4, 8,23, -.965152D-08 / 5, 8,23, 0.408092D-07 / 6, 8,23, 0.554272D-08 / 7, 8,23, -.110307D-06 / 8, 8,23, -.845070D-07 / 1, 9,23, 0.212785D-07 / 2, 9,23, -.145220D-07 / 3, 9,23, -.176133D-07 / 4, 9,23, -.118582D-07 / 5, 9,23, 0.973671D-08 / 6, 9,23, 0.709473D-09 / 7, 9,23, 0.174350D-07 / 8, 9,23, 0.257398D-08 / 9, 9,23, 0.390858D-08 / 1,10,23, -.454566D-08 / 2,10,23, 0.487063D-08 / 3,10,23, 0.347835D-08 / 4,10,23, -.265850D-08 / 5,10,23, -.976493D-08 / 6,10,23, 0.162006D-08 / 7,10,23, 0.214099D-07 / 8,10,23, 0.590688D-07 / 9,10,23, 0.194069D-07 / 10,10,23, -.114812D-07 / 1,11,23, -.504055D-07 / 2,11,23, 0.294136D-07 / 3,11,23, 0.302940D-07 / 4,11,23, 0.707282D-08 / 5,11,23, -.163855D-07 / 6,11,23, -.398276D-07 / 7,11,23, 0.289212D-07 / 8,11,23, 0.929323D-07 / 9,11,23, 0.270070D-07 / 10,11,23, -.405841D-07 / 11,11,23, -.437102D-07 / 1,12,23, 0.292771D-07 / 2,12,23, -.670600D-08 / 3,12,23, -.122159D-07 / 4,12,23, -.804963D-09 / 5,12,23, -.513415D-07 / 6,12,23, 0.413616D-08 / 7,12,23, 0.492069D-07 / 8,12,23, 0.998591D-08 / 9,12,23, -.870299D-07 / 10,12,23, 0.167505D-08 / 11,12,23, 0.100192D-06 / 12,12,23, 0.136775D-07 / 1,13,23, -.635712D-07 / 2,13,23, -.682817D-09 / 3,13,23, -.214623D-07 / 4,13,23, 0.158304D-07 / 5,13,23, 0.402275D-07 / 6,13,23, -.137475D-06 / 7,13,23, 0.529012D-07 / 8,13,23, -.325382D-06 / 9,13,23, -.588588D-07 / 10,13,23, 0.748047D-07 / 11,13,23, 0.132869D-06 / 12,13,23, 0.347650D-06 / 13,13,23, -.256689D-06 / 1,14,23, -.266311D-07 / 2,14,23, -.214279D-07 / 3,14,23, 0.620328D-07 / 4,14,23, -.444396D-07 / 5,14,23, -.499046D-07 / 6,14,23, -.412289D-08 / 7,14,23, -.809028D-08 / 8,14,23, -.690456D-07 / 9,14,23, -.951445D-07 / 10,14,23, -.368499D-07 / 11,14,23, 0.459808D-07 / 12,14,23, 0.272363D-06 / 13,14,23, 0.393680D-06 / 14,14,23, 0.440764D-08 / 1,15,23, 0.180801D-07 / 2,15,23, 0.257832D-07 / 3,15,23, 0.294288D-07 / 4,15,23, 0.388588D-08 / 5,15,23, -.137562D-07 / 6,15,23, 0.379786D-07 / 7,15,23, -.141819D-07 / 8,15,23, 0.121941D-06 / 9,15,23, 0.656689D-08 / 10,15,23, -.456157D-07 / 11,15,23, -.629906D-07 / 12,15,23, -.130819D-06 / 13,15,23, 0.124839D-06 / 14,15,23, -.109349D-08 / 15,15,23, 0.397719D-07 / 1,16,23, 0.130180D-06 / 2,16,23, 0.108295D-07 / 3,16,23, -.641089D-07 / 4,16,23, 0.115257D-07 / 5,16,23, 0.131871D-08 / 6,16,23, 0.903021D-08 / 7,16,23, 0.847275D-07 / 8,16,23, 0.138676D-06 / 9,16,23, -.125328D-07 / 10,16,23, 0.386566D-07 / 11,16,23, 0.895510D-07 / 12,16,23, -.395274D-06 / 13,16,23, -.151639D-08 / 14,16,23, 0.223393D-06 / 15,16,23, 0.122460D-06 / 16,16,23, -.227982D-06 / 1,17,23, -.104681D-06 / 2,17,23, -.701922D-07 / 3,17,23, 0.398878D-08 / 4,17,23, -.884805D-07 / 5,17,23, -.239240D-07 / 6,17,23, -.451067D-06 / 7,17,23, 0.616047D-06 / 8,17,23, 0.163762D-06 / 9,17,23, -.127486D-06 / 10,17,23, 0.172598D-07 / 11,17,23, 0.218277D-06 / 12,17,23, 0.369554D-07 / 13,17,23, -.258213D-07 / 14,17,23, -.181189D-06 / 15,17,23, -.216247D-07 / 16,17,23, -.102665D-07 / 17,17,23, -.533836D-07 / 1,18,23, 0.131424D-06 / 2,18,23, -.885911D-07 / 3,18,23, 0.292822D-08 / 4,18,23, -.936261D-07 / 5,18,23, -.520499D-08 / 6,18,23, 0.418428D-07 / 7,18,23, -.144797D-06 / 8,18,23, -.283118D-06 / 9,18,23, -.177741D-06 / 10,18,23, 0.562838D-07 / 11,18,23, 0.336295D-06 / 12,18,23, -.382098D-07 / 13,18,23, 0.687655D-07 / 14,18,23, -.219169D-06 / 15,18,23, 0.112615D-06 / 16,18,23, -.566370D-07 / 17,18,23, 0.379119D-07 / 18,18,23, -.103314D-06 / 1,19,23, -.645540D-09 / 2,19,23, 0.149610D-08 / 5,19,23, -.159899D-08 / 6,19,23, -.597663D-08 / 7,19,23, -.403919D-08 / 8,19,23, 0.192355D-08 / 9,19,23, -.126095D-08 / 10,19,23, 0.184166D-08 / 11,19,23, 0.307863D-08 / 12,19,23, 0.311579D-08 / 13,19,23, -.393846D-08 / 16,19,23, -.982759D-09 / 17,19,23, 0.543343D-08 / 18,19,23, 0.613934D-09 / 19,19,23, -.550016D-07 / 2,20,23, 0.795571D-08 / 3,20,23, -.172577D-08 / 4,20,23, -.190507D-07 / 5,20,23, -.846841D-09 / 6,20,23, -.113910D-07 / 7,20,23, 0.130242D-07 / 8,20,23, 0.160710D-07 / 9,20,23, -.122612D-07 / 10,20,23, -.399914D-07 / 11,20,23, -.233333D-07 / 12,20,23, -.162740D-07 / 13,20,23, 0.100818D-07 / 14,20,23, 0.200693D-07 / 15,20,23, 0.422809D-07 / 16,20,23, -.241121D-07 / 17,20,23, -.260083D-07 / 18,20,23, 0.260958D-06 / 19,20,23, 0.146714D-07 / 20,20,23, -.116622D-05 / 1,21,23, 0.392341D-08 / 2,21,23, 0.117318D-07 / 3,21,23, -.141452D-07 / 4,21,23, -.154848D-07 / 5,21,23, 0.858102D-08 / 6,21,23, -.303029D-07 / 7,21,23, 0.489021D-07 / 9,21,23, 0.682410D-08 / 10,21,23, -.468463D-08 / 11,21,23, 0.175617D-07 / 12,21,23, -.565967D-07 / 13,21,23, -.376359D-07 / 14,21,23, -.989981D-07 / 15,21,23, 0.783681D-07 / 16,21,23, 0.337070D-08 / 17,21,23, -.147228D-06 / 18,21,23, -.834837D-07 / 19,21,23, 0.101852D-06 / 20,21,23, 0.820477D-06 / 21,21,23, -.130890D-05 / 1,22,23, 0.231700D-08 / 2,22,23, -.379515D-08 / 3,22,23, 0.153153D-07 / 4,22,23, 0.181130D-07 / 5,22,23, 0.155673D-08 / 6,22,23, -.514149D-07 / 7,22,23, -.148071D-07 / 8,22,23, -.408584D-07 / 9,22,23, -.693710D-07 / 10,22,23, -.319109D-07 / 11,22,23, 0.538542D-07 / 12,22,23, 0.312171D-07 / 13,22,23, 0.403651D-07 / 14,22,23, 0.540253D-08 / 15,22,23, -.802616D-07 / 16,22,23, -.176895D-07 / 17,22,23, 0.247718D-06 / 18,22,23, 0.299453D-06 / 19,22,23, 0.974998D-07 / 20,22,23, -.120141D-05 / 21,22,23, 0.346027D-05 / 22,22,23, 0.408990D-05 / 1,23,23, -.266794D-09 / 2,23,23, 0.247901D-08 / 3,23,23, -.552181D-08 / 4,23,23, -.131766D-08 / 5,23,23, 0.507952D-08 / 6,23,23, 0.418235D-07 / 7,23,23, 0.514369D-08 / 8,23,23, -.918957D-08 / 9,23,23, -.333845D-07 / 10,23,23, -.474962D-07 / 11,23,23, -.200142D-07 / 12,23,23, -.106832D-07 / 13,23,23, -.376788D-07 / 14,23,23, -.309193D-07 / 15,23,23, 0.197270D-07 / 16,23,23, 0.418048D-07 / 17,23,23, -.226033D-06 / 18,23,23, 0.711375D-07 / 19,23,23, -.436767D-07 / 20,23,23, -.107178D-05 / 21,23,23, -.292395D-05 / 22,23,23, 0.744765D-06 / 23,23,23, 0.968572D-06 / 1, 1,24, 0.529306D-07 / 1, 2,24, -.434519D-07 / 2, 2,24, 0.329623D-07 / 1, 3,24, 0.339295D-07 / 2, 3,24, -.155468D-06 / 3, 3,24, 0.208218D-06 / 1, 4,24, 0.191410D-06 / 2, 4,24, -.455795D-06 / 3, 4,24, 0.115515D-05 / 4, 4,24, 0.164068D-05 / 1, 5,24, 0.534876D-07 / 2, 5,24, -.666851D-07 / 3, 5,24, 0.150359D-06 / 4, 5,24, 0.450252D-06 / 5, 5,24, 0.345201D-07 / 1, 6,24, -.307536D-07 / 2, 6,24, 0.176599D-07 / 3, 6,24, -.254537D-07 / 4, 6,24, -.967867D-07 / 5, 6,24, -.200933D-07 / 6, 6,24, 0.319531D-08 / 1, 7,24, 0.195788D-07 / 2, 7,24, -.155173D-07 / 3, 7,24, 0.251638D-07 / 4, 7,24, 0.882154D-07 / 5, 7,24, 0.166922D-07 / 6, 7,24, -.460821D-08 / 1, 8,24, 0.706549D-07 / 2, 8,24, -.150715D-07 / 3, 8,24, -.171940D-07 / 4, 8,24, 0.223985D-07 / 5, 8,24, 0.226000D-07 / 6, 8,24, -.169084D-07 / 7, 8,24, 0.788970D-08 / 8, 8,24, 0.218816D-07 / 1, 9,24, 0.220192D-06 / 2, 9,24, -.289947D-07 / 3, 9,24, -.104997D-06 / 4, 9,24, -.799846D-07 / 5, 9,24, 0.472683D-07 / 6, 9,24, -.516267D-07 / 7, 9,24, 0.322368D-07 / 8, 9,24, 0.154891D-06 / 9, 9,24, 0.265601D-06 / 1,10,24, 0.210077D-07 / 2,10,24, -.589021D-09 / 3,10,24, -.175949D-07 / 4,10,24, -.267954D-07 / 5,10,24, 0.115763D-08 / 6,10,24, -.358000D-08 / 7,10,24, 0.209681D-08 / 8,10,24, 0.157455D-07 / 9,10,24, 0.805295D-07 / 10,10,24, 0.843837D-08 / 1,11,24, -.151971D-06 / 2,11,24, 0.204227D-07 / 3,11,24, 0.756188D-07 / 4,11,24, 0.552035D-07 / 5,11,24, -.340504D-07 / 6,11,24, 0.362894D-07 / 7,11,24, -.218874D-07 / 8,11,24, -.103587D-06 / 9,11,24, -.351661D-06 / 10,11,24, -.446045D-07 / 11,11,24, 0.113466D-06 / 1,12,24, 0.269021D-06 / 2,12,24, -.404387D-07 / 3,12,24, -.111866D-06 / 4,12,24, -.450181D-07 / 5,12,24, 0.636250D-07 / 6,12,24, -.631057D-07 / 7,12,24, 0.436970D-07 / 8,12,24, 0.186242D-06 / 9,12,24, 0.625645D-06 / 10,12,24, 0.937356D-07 / 11,12,24, -.404685D-06 / 12,12,24, 0.355008D-06 / 1,13,24, 0.547981D-07 / 2,13,24, -.143694D-07 / 3,13,24, -.437806D-08 / 4,13,24, 0.385520D-07 / 5,13,24, 0.179903D-07 / 6,13,24, -.122203D-07 / 7,13,24, 0.112028D-07 / 8,13,24, 0.355877D-07 / 9,13,24, 0.116241D-06 / 10,13,24, 0.196657D-07 / 11,13,24, -.750096D-07 / 12,13,24, 0.128925D-06 / 13,13,24, 0.967971D-08 / 1,14,24, -.143686D-06 / 2,14,24, 0.203089D-07 / 3,14,24, 0.624673D-07 / 4,14,24, 0.292980D-07 / 5,14,24, -.321641D-07 / 6,14,24, 0.357843D-07 / 7,14,24, -.273259D-07 / 8,14,24, -.101028D-06 / 9,14,24, -.352552D-06 / 10,14,24, -.593662D-07 / 11,14,24, 0.215644D-06 / 12,14,24, -.390581D-06 / 13,14,24, -.753145D-07 / 14,14,24, 0.954951D-07 / 1,15,24, 0.312779D-06 / 2,15,24, -.612332D-07 / 3,15,24, -.902140D-07 / 4,15,24, 0.540006D-07 / 5,15,24, 0.856524D-07 / 6,15,24, -.775376D-07 / 7,15,24, 0.537092D-07 / 8,15,24, 0.215118D-06 / 9,15,24, 0.742929D-06 / 10,15,24, 0.133528D-06 / 11,15,24, -.464212D-06 / 12,15,24, 0.834101D-06 / 13,15,24, 0.163040D-06 / 14,15,24, -.444019D-06 / 15,15,24, 0.470198D-06 / 1,16,24, -.169884D-06 / 2,16,24, 0.325359D-07 / 3,16,24, 0.540702D-07 / 4,16,24, -.169711D-07 / 5,16,24, -.464748D-07 / 6,16,24, 0.412642D-07 / 7,16,24, -.250896D-07 / 8,16,24, -.120059D-06 / 9,16,24, -.435888D-06 / 10,16,24, -.776497D-07 / 11,16,24, 0.275188D-06 / 12,16,24, -.500092D-06 / 13,16,24, -.100074D-06 / 14,16,24, 0.277456D-06 / 15,16,24, -.546962D-06 / 16,16,24, 0.143777D-06 / 1,17,24, 0.194045D-07 / 2,17,24, -.437650D-08 / 3,17,24, -.159215D-08 / 4,17,24, 0.167192D-07 / 5,17,24, 0.724403D-08 / 6,17,24, -.470224D-08 / 7,17,24, 0.526009D-08 / 8,17,24, 0.186830D-07 / 9,17,24, 0.496687D-07 / 10,17,24, 0.705983D-08 / 11,17,24, -.331896D-07 / 12,17,24, 0.492734D-07 / 13,17,24, 0.103410D-07 / 14,17,24, -.185573D-07 / 15,17,24, 0.570113D-07 / 16,17,24, -.350138D-07 / 17,17,24, -.251777D-08 / 1,18,24, 0.754942D-08 / 3,18,24, -.831453D-08 / 4,18,24, -.256037D-07 / 5,18,24, -.380963D-08 / 6,18,24, 0.916957D-08 / 7,18,24, -.148962D-07 / 8,18,24, -.165307D-07 / 9,18,24, -.424370D-08 / 10,18,24, 0.598460D-08 / 11,18,24, 0.105465D-07 / 12,18,24, 0.184655D-08 / 13,18,24, 0.158174D-08 / 14,18,24, -.144959D-07 / 15,18,24, 0.425319D-08 / 16,18,24, -.733892D-08 / 17,18,24, 0.592500D-08 / 18,18,24, -.125272D-07 / 19,19,24, -.884398D-09 / 1,20,24, -.714757D-09 / 2,20,24, 0.317459D-08 / 3,20,24, -.726822D-08 / 4,20,24, -.256606D-07 / 5,20,24, -.433602D-08 / 6,20,24, 0.405041D-08 / 7,20,24, -.418141D-08 / 8,20,24, -.535376D-08 / 9,20,24, -.959513D-08 / 10,20,24, -.188034D-08 / 11,20,24, 0.389671D-08 / 12,20,24, -.560881D-08 / 13,20,24, 0.175100D-08 / 14,20,24, 0.529975D-09 / 15,20,24, 0.487653D-08 / 16,20,24, 0.583034D-08 / 17,20,24, -.223431D-08 / 18,20,24, 0.137713D-07 / 20,20,24, -.298194D-07 / 2,21,24, 0.671866D-09 / 3,21,24, -.256477D-08 / 4,21,24, -.906230D-08 / 5,21,24, -.245538D-08 / 6,21,24, 0.949416D-09 / 10,21,24, -.290783D-08 / 11,21,24, -.381351D-08 / 12,21,24, 0.640684D-08 / 13,21,24, 0.152121D-08 / 14,21,24, -.533275D-08 / 15,21,24, 0.728362D-08 / 16,21,24, -.254918D-08 / 17,21,24, -.129087D-08 / 18,21,24, -.272626D-08 / 20,21,24, 0.690479D-08 / 21,21,24, 0.101887D-07 / 1,22,24, 0.161516D-08 / 2,22,24, -.487520D-09 / 3,22,24, -.551363D-09 / 4,22,24, 0.380843D-08 / 5,22,24, 0.925080D-09 / 7,22,24, 0.174367D-08 / 8,22,24, 0.119472D-08 / 9,22,24, 0.109659D-07 / 10,22,24, 0.116579D-07 / 11,22,24, 0.214052D-08 / 13,22,24, 0.194907D-08 / 14,22,24, 0.355708D-08 / 15,22,24, -.119563D-07 / 16,22,24, 0.667268D-08 / 17,22,24, -.327112D-08 / 18,22,24, 0.483956D-08 / 20,22,24, -.399096D-07 / 21,22,24, -.227697D-07 / 22,22,24, 0.607936D-07 / 1,23,24, 0.174226D-08 / 3,23,24, -.360847D-08 / 4,23,24, -.596933D-08 / 5,23,24, -.642931D-09 / 6,23,24, 0.523168D-09 / 8,23,24, -.723533D-09 / 9,23,24, 0.922774D-08 / 10,23,24, 0.903958D-08 / 11,23,24, -.825807D-09 / 12,23,24, 0.523772D-08 / 13,23,24, 0.158381D-08 / 15,23,24, -.193663D-08 / 16,23,24, 0.307403D-08 / 17,23,24, -.223666D-08 / 18,23,24, 0.679332D-08 / 20,23,24, -.419761D-07 / 21,23,24, -.373329D-08 / 22,23,24, 0.955998D-07 / 23,23,24, 0.429633D-07 / 2,24,24, 0.433955D-08 / 3,24,24, -.153466D-07 / 4,24,24, -.464555D-07 / 5,24,24, -.144490D-07 / 6,24,24, 0.630423D-08 / 7,24,24, -.537108D-08 / 8,24,24, -.830728D-08 / 9,24,24, 0.349463D-07 / 10,24,24, 0.520858D-07 / 11,24,24, -.752089D-08 / 12,24,24, 0.462700D-07 / 13,24,24, 0.147839D-07 / 14,24,24, -.708497D-07 / 15,24,24, 0.139527D-06 / 16,24,24, -.917868D-07 / 17,24,24, 0.682446D-08 / 18,24,24, 0.857689D-08 / 19,24,24, 0.972704D-09 / 20,24,24, 0.142299D-08 / 21,24,24, -.468981D-07 / 22,24,24, 0.189551D-06 / 23,24,24, 0.147665D-06 / 24,24,24, -.451740D-05 / 1, 1, 1, 1, 0.187601D-10 / 1, 1, 2, 2, 0.805276D-10 / 1, 2, 2, 2, -.180639D-09 / 2, 2, 2, 2, 0.121359D-08 / 1, 1, 3, 3, 0.626958D-10 / 1, 2, 3, 3, -.114698D-09 / 2, 2, 3, 3, 0.531430D-09 / 1, 3, 3, 3, 0.314894D-10 / 2, 3, 3, 3, -.187099D-09 / 3, 3, 3, 3, 0.822133D-10 / 1, 1, 4, 4, 0.332427D-09 / 1, 2, 4, 4, -.525730D-09 / 2, 2, 4, 4, 0.736586D-09 / 1, 3, 4, 4, 0.908260D-09 / 2, 3, 4, 4, -.266788D-08 / 3, 3, 4, 4, 0.326319D-08 / 1, 4, 4, 4, 0.101126D-08 / 2, 4, 4, 4, -.250099D-08 / 3, 4, 4, 4, 0.615814D-08 / 4, 4, 4, 4, 0.446517D-08 / 1, 1, 5, 5, 0.821521D-11 / 1, 2, 5, 5, -.168300D-10 / 2, 2, 5, 5, 0.285281D-10 / 1, 3, 5, 5, 0.282844D-10 / 2, 3, 5, 5, -.596701D-10 / 3, 3, 5, 5, 0.667377D-10 / 1, 4, 5, 5, 0.937341D-10 / 2, 4, 5, 5, -.161127D-09 / 3, 4, 5, 5, 0.361069D-09 / 4, 4, 5, 5, 0.568266D-09 / 1, 5, 5, 5, 0.540682D-11 / 2, 5, 5, 5, -.866640D-11 / 3, 5, 5, 5, 0.175448D-10 / 4, 5, 5, 5, 0.570953D-10 / 5, 5, 5, 5, 0.558026D-11 / 1, 1, 6, 6, 0.506602D-10 / 2, 2, 6, 6, 0.535254D-09 / 1, 3, 6, 6, 0.512440D-10 / 2, 3, 6, 6, -.244130D-09 / 3, 3, 6, 6, 0.267687D-10 / 1, 4, 6, 6, 0.228057D-10 / 2, 4, 6, 6, 0.232040D-09 / 3, 4, 6, 6, -.254959D-10 / 4, 4, 6, 6, 0.776772D-10 / 1, 5, 6, 6, 0.111106D-10 / 2, 5, 6, 6, -.187356D-10 / 5, 5, 6, 6, 0.401810D-10 / 1, 6, 6, 6, 0.374781D-10 / 2, 6, 6, 6, 0.804169D-10 / 3, 6, 6, 6, -.393858D-10 / 4, 6, 6, 6, 0.831889D-10 / 5, 6, 6, 6, 0.589900D-10 / 6, 6, 6, 6, 0.167372D-09 / 1, 1, 7, 7, 0.777935D-10 / 2, 2, 7, 7, 0.123599D-09 / 1, 3, 7, 7, 0.687195D-11 / 2, 3, 7, 7, -.699162D-10 / 3, 3, 7, 7, 0.936102D-11 / 1, 4, 7, 7, 0.163844D-10 / 2, 4, 7, 7, 0.135427D-09 / 3, 4, 7, 7, -.211309D-10 / 4, 4, 7, 7, 0.868779D-10 / 1, 5, 7, 7, 0.127181D-10 / 2, 5, 7, 7, 0.165666D-10 / 3, 5, 7, 7, -.165990D-10 / 4, 5, 7, 7, 0.272317D-10 / 5, 5, 7, 7, 0.365977D-10 / 1, 6, 7, 7, 0.389088D-09 / 2, 6, 7, 7, 0.253065D-09 / 3, 6, 7, 7, -.462257D-10 / 4, 6, 7, 7, 0.301672D-09 / 5, 6, 7, 7, 0.202909D-09 / 6, 6, 7, 7, 0.106909D-08 / 1, 7, 7, 7, -.193278D-09 / 2, 7, 7, 7, -.856638D-10 / 3, 7, 7, 7, 0.283782D-10 / 4, 7, 7, 7, -.122031D-09 / 5, 7, 7, 7, -.164197D-10 / 6, 7, 7, 7, -.732794D-09 / 7, 7, 7, 7, 0.295963D-09 / 1, 1, 8, 8, 0.168108D-09 / 1, 2, 8, 8, -.856589D-10 / 2, 2, 8, 8, 0.119193D-08 / 1, 3, 8, 8, 0.108307D-09 / 2, 3, 8, 8, -.547945D-09 / 3, 3, 8, 8, 0.108930D-09 / 1, 4, 8, 8, -.835493D-10 / 2, 4, 8, 8, 0.405506D-09 / 3, 4, 8, 8, -.169693D-10 / 4, 4, 8, 8, 0.195655D-09 / 2, 5, 8, 8, -.599423D-10 / 4, 5, 8, 8, 0.417829D-10 / 5, 5, 8, 8, 0.307514D-10 / 1, 6, 8, 8, -.217108D-09 / 2, 6, 8, 8, -.234180D-09 / 3, 6, 8, 8, -.238776D-09 / 5, 6, 8, 8, 0.182935D-10 / 6, 6, 8, 8, 0.924552D-09 / 1, 7, 8, 8, -.181324D-09 / 2, 7, 8, 8, 0.773408D-10 / 3, 7, 8, 8, 0.119206D-09 / 4, 7, 8, 8, 0.417083D-10 / 5, 7, 8, 8, -.839161D-11 / 6, 7, 8, 8, -.128392D-08 / 7, 7, 8, 8, 0.841345D-09 / 1, 8, 8, 8, -.294183D-09 / 2, 8, 8, 8, -.621493D-10 / 3, 8, 8, 8, -.131244D-09 / 4, 8, 8, 8, 0.651467D-10 / 5, 8, 8, 8, -.306309D-10 / 6, 8, 8, 8, 0.506411D-09 / 7, 8, 8, 8, 0.791944D-10 / 8, 8, 8, 8, 0.391988D-09 / 1, 1, 9, 9, 0.957419D-10 / 1, 2, 9, 9, -.636974D-10 / 2, 2, 9, 9, 0.684240D-10 / 1, 3, 9, 9, -.294303D-10 / 2, 3, 9, 9, -.187105D-09 / 3, 3, 9, 9, 0.163969D-09 / 1, 4, 9, 9, 0.131998D-09 / 2, 4, 9, 9, -.356291D-09 / 3, 4, 9, 9, 0.113848D-08 / 4, 4, 9, 9, 0.150909D-08 / 1, 5, 9, 9, 0.973698D-10 / 2, 5, 9, 9, -.460834D-10 / 3, 5, 9, 9, 0.169070D-09 / 4, 5, 9, 9, 0.353860D-09 / 5, 5, 9, 9, 0.271477D-10 / 2, 6, 9, 9, 0.292587D-10 / 3, 6, 9, 9, -.346126D-10 / 4, 6, 9, 9, -.549915D-10 / 5, 6, 9, 9, -.766016D-11 / 6, 6, 9, 9, 0.119112D-09 / 1, 7, 9, 9, -.108260D-09 / 2, 7, 9, 9, -.190878D-10 / 3, 7, 9, 9, 0.501289D-10 / 4, 7, 9, 9, 0.101098D-09 / 5, 7, 9, 9, -.125080D-10 / 6, 7, 9, 9, -.337410D-09 / 7, 7, 9, 9, 0.188243D-09 / 1, 8, 9, 9, 0.437903D-10 / 2, 8, 9, 9, -.709275D-11 / 3, 8, 9, 9, -.671572D-10 / 4, 8, 9, 9, 0.588780D-10 / 5, 8, 9, 9, 0.982719D-10 / 6, 8, 9, 9, -.104164D-09 / 7, 8, 9, 9, 0.166765D-09 / 8, 8, 9, 9, 0.261217D-09 / 1, 9, 9, 9, 0.179430D-09 / 3, 9, 9, 9, -.669846D-10 / 4, 9, 9, 9, -.557947D-10 / 5, 9, 9, 9, -.719759D-10 / 6, 9, 9, 9, 0.389795D-10 / 7, 9, 9, 9, 0.108874D-09 / 8, 9, 9, 9, 0.116083D-09 / 9, 9, 9, 9, 0.181894D-09 / 1, 1,10,10, -.153457D-09 / 1, 2,10,10, 0.244353D-10 / 2, 2,10,10, -.124661D-10 / 2, 3,10,10, -.566155D-10 / 3, 3,10,10, -.871307D-10 / 1, 4,10,10, 0.481079D-10 / 2, 4,10,10, -.131472D-10 / 3, 4,10,10, 0.103399D-09 / 4, 4,10,10, 0.670747D-10 / 1, 5,10,10, 0.710238D-11 / 2, 5,10,10, 0.266244D-10 / 3, 5,10,10, 0.127560D-09 / 5, 5,10,10, -.499307D-10 / 1, 6,10,10, 0.309957D-10 / 3, 6,10,10, -.223882D-10 / 4, 6,10,10, -.335308D-10 / 5, 6,10,10, 0.731687D-10 / 6, 6,10,10, -.245864D-10 / 1, 7,10,10, -.666557D-10 / 2, 7,10,10, -.118165D-10 / 4, 7,10,10, 0.237997D-10 / 5, 7,10,10, 0.683148D-10 / 6, 7,10,10, -.202406D-09 / 7, 7,10,10, 0.128079D-10 / 1, 8,10,10, -.860729D-10 / 3, 8,10,10, -.120841D-10 / 4, 8,10,10, 0.610066D-10 / 5, 8,10,10, 0.394379D-10 / 6, 8,10,10, -.663686D-11 / 7, 8,10,10, 0.860614D-10 / 8, 8,10,10, 0.473258D-10 / 1, 9,10,10, -.228137D-10 / 2, 9,10,10, -.191466D-10 / 3, 9,10,10, -.686472D-10 / 4, 9,10,10, 0.145806D-09 / 5, 9,10,10, -.308553D-09 / 6, 9,10,10, 0.987921D-10 / 7, 9,10,10, 0.215373D-09 / 8, 9,10,10, -.305901D-09 / 9, 9,10,10, 0.117214D-08 / 1,10,10,10, 0.341579D-11 / 2,10,10,10, -.510527D-10 / 3,10,10,10, -.138036D-09 / 4,10,10,10, 0.586309D-10 / 5,10,10,10, 0.434127D-10 / 6,10,10,10, 0.453261D-10 / 7,10,10,10, 0.494499D-10 / 8,10,10,10, -.199685D-10 / 9,10,10,10, 0.359950D-09 / 10,10,10,10, 0.266166D-09 / 1, 1,11,11, 0.152414D-09 / 1, 2,11,11, -.835107D-10 / 2, 2,11,11, 0.242979D-09 / 1, 3,11,11, -.139943D-10 / 2, 3,11,11, -.190766D-09 / 3, 3,11,11, 0.866780D-10 / 2, 4,11,11, -.810135D-10 / 3, 4,11,11, 0.479749D-09 / 4, 4,11,11, 0.772008D-09 / 1, 5,11,11, 0.473887D-10 / 2, 5,11,11, -.210182D-10 / 3, 5,11,11, 0.779733D-10 / 4, 5,11,11, 0.210781D-09 / 5, 5,11,11, 0.162499D-10 / 1, 6,11,11, 0.675964D-10 / 2, 6,11,11, 0.317143D-10 / 3, 6,11,11, -.108045D-09 / 4, 6,11,11, 0.217843D-10 / 5, 6,11,11, 0.121416D-10 / 6, 6,11,11, 0.463603D-09 / 1, 7,11,11, -.279881D-09 / 3, 7,11,11, 0.324388D-10 / 4, 7,11,11, 0.317727D-10 / 5, 7,11,11, -.152739D-10 / 6, 7,11,11, -.893461D-09 / 7, 7,11,11, 0.514548D-09 / 1, 8,11,11, -.369723D-09 / 2, 8,11,11, 0.355970D-10 / 3, 8,11,11, -.199551D-09 / 4, 8,11,11, 0.191298D-09 / 5, 8,11,11, 0.831314D-10 / 6, 8,11,11, 0.320548D-09 / 7, 8,11,11, 0.135666D-09 / 8, 8,11,11, 0.748466D-09 / 1, 9,11,11, 0.187069D-09 / 2, 9,11,11, 0.488076D-10 / 3, 9,11,11, -.107443D-09 / 4, 9,11,11, 0.109794D-09 / 5, 9,11,11, 0.104644D-10 / 6, 9,11,11, -.622335D-11 / 7, 9,11,11, 0.200367D-09 / 8, 9,11,11, 0.403949D-09 / 9, 9,11,11, 0.623348D-09 / 1,10,11,11, 0.987899D-10 / 2,10,11,11, 0.179944D-10 / 3,10,11,11, 0.276336D-10 / 4,10,11,11, -.757689D-10 / 5,10,11,11, 0.531819D-10 / 6,10,11,11, -.101769D-09 / 7,10,11,11, -.634123D-10 / 8,10,11,11, 0.216732D-10 / 9,10,11,11, -.109739D-09 / 10,10,11,11, 0.348211D-09 / 1,11,11,11, -.222019D-10 / 2,11,11,11, -.508844D-10 / 3,11,11,11, 0.116143D-10 / 4,11,11,11, -.645124D-10 / 5,11,11,11, -.747913D-10 / 6,11,11,11, 0.907046D-10 / 7,11,11,11, -.156070D-10 / 8,11,11,11, -.696378D-10 / 9,11,11,11, -.363958D-09 / 10,11,11,11, 0.423873D-10 / 11,11,11,11, 0.104211D-09 / 1, 1,12,12, 0.270439D-09 / 1, 2,12,12, -.861635D-10 / 2, 2,12,12, 0.116895D-09 / 1, 3,12,12, -.134285D-09 / 2, 3,12,12, -.212827D-09 / 3, 3,12,12, 0.281484D-09 / 1, 4,12,12, 0.179095D-09 / 2, 4,12,12, -.509072D-09 / 3, 4,12,12, 0.140434D-08 / 4, 4,12,12, 0.207109D-08 / 1, 5,12,12, 0.177578D-09 / 2, 5,12,12, -.699213D-10 / 3, 5,12,12, 0.130955D-09 / 4, 5,12,12, 0.556675D-09 / 5, 5,12,12, 0.744882D-10 / 1, 6,12,12, 0.316685D-10 / 2, 6,12,12, 0.698218D-10 / 3, 6,12,12, -.967756D-10 / 4, 6,12,12, -.719024D-11 / 5, 6,12,12, 0.833512D-11 / 6, 6,12,12, 0.436472D-09 / 1, 7,12,12, -.914328D-10 / 2, 7,12,12, -.560737D-10 / 3, 7,12,12, 0.193059D-10 / 4, 7,12,12, 0.888653D-10 / 5, 7,12,12, -.409352D-10 / 6, 7,12,12, -.867062D-09 / 7, 7,12,12, 0.525409D-09 / 1, 8,12,12, 0.335450D-09 / 2, 8,12,12, -.192518D-10 / 3, 8,12,12, -.213469D-09 / 4, 8,12,12, 0.937762D-10 / 5, 8,12,12, 0.173190D-09 / 6, 8,12,12, 0.202323D-09 / 7, 8,12,12, 0.973317D-10 / 8, 8,12,12, 0.755715D-09 / 1, 9,12,12, 0.966620D-09 / 2, 9,12,12, -.484328D-10 / 3, 9,12,12, -.424862D-09 / 4, 9,12,12, -.220070D-10 / 5, 9,12,12, 0.336075D-09 / 7, 9,12,12, -.126051D-09 / 8, 9,12,12, 0.106025D-08 / 9, 9,12,12, 0.125156D-08 / 1,10,12,12, 0.127777D-09 / 2,10,12,12, -.421412D-10 / 3,10,12,12, -.141126D-09 / 4,10,12,12, -.104123D-09 / 5,10,12,12, 0.763281D-10 / 6,10,12,12, -.839500D-10 / 7,10,12,12, 0.637579D-10 / 8,10,12,12, -.330921D-10 / 9,10,12,12, 0.317551D-09 / 10,10,12,12, -.550606D-11 / 1,11,12,12, -.619851D-09 / 2,11,12,12, -.357672D-10 / 3,11,12,12, 0.269632D-09 / 4,11,12,12, -.127969D-09 / 5,11,12,12, -.310247D-09 / 6,11,12,12, -.254277D-09 / 7,11,12,12, 0.336150D-09 / 8,11,12,12, -.871706D-09 / 9,11,12,12, -.206982D-08 / 10,11,12,12, 0.320068D-10 / 11,11,12,12, 0.988916D-09 / 1,12,12,12, 0.949346D-10 / 2,12,12,12, -.921635D-10 / 3,12,12,12, -.286602D-10 / 4,12,12,12, -.362725D-10 / 6,12,12,12, -.305092D-09 / 7,12,12,12, 0.215909D-09 / 8,12,12,12, -.177023D-09 / 9,12,12,12, 0.574200D-09 / 10,12,12,12, 0.840749D-10 / 11,12,12,12, -.347368D-09 / 12,12,12,12, 0.552442D-09 / 1, 1,13,13, 0.785532D-10 / 1, 2,13,13, 0.358453D-10 / 2, 2,13,13, 0.535723D-10 / 1, 3,13,13, 0.320971D-10 / 2, 3,13,13, -.430513D-10 / 3, 3,13,13, 0.191691D-10 / 1, 4,13,13, 0.122245D-10 / 2, 4,13,13, 0.439277D-10 / 3, 4,13,13, 0.220961D-10 / 4, 4,13,13, 0.109979D-09 / 1, 5,13,13, -.666457D-10 / 2, 5,13,13, -.163735D-10 / 3, 5,13,13, -.821832D-10 / 4, 5,13,13, 0.700760D-10 / 5, 5,13,13, 0.868530D-10 / 1, 6,13,13, 0.318205D-09 / 2, 6,13,13, 0.149926D-09 / 3, 6,13,13, 0.796025D-11 / 4, 6,13,13, 0.159578D-09 / 5, 6,13,13, -.816956D-10 / 6, 6,13,13, 0.633418D-09 / 1, 7,13,13, -.209508D-09 / 2, 7,13,13, -.271733D-09 / 3, 7,13,13, 0.187678D-10 / 4, 7,13,13, -.279320D-09 / 5, 7,13,13, -.899420D-10 / 6, 7,13,13, -.116822D-08 / 7, 7,13,13, 0.873378D-09 / 1, 8,13,13, 0.406324D-09 / 2, 8,13,13, 0.724856D-10 / 3, 8,13,13, 0.590687D-10 / 4, 8,13,13, -.862058D-10 / 5, 8,13,13, -.376803D-09 / 6, 8,13,13, 0.659653D-09 / 7, 8,13,13, 0.283083D-09 / 8, 8,13,13, 0.121856D-08 / 1, 9,13,13, 0.118064D-09 / 2, 9,13,13, 0.103053D-09 / 3, 9,13,13, -.861559D-10 / 4, 9,13,13, 0.122139D-09 / 5, 9,13,13, 0.909421D-10 / 6, 9,13,13, 0.355813D-09 / 7, 9,13,13, -.469780D-09 / 8, 9,13,13, 0.161335D-09 / 9, 9,13,13, 0.231713D-09 / 1,10,13,13, -.950977D-10 / 2,10,13,13, -.430976D-10 / 3,10,13,13, -.506015D-10 / 4,10,13,13, 0.205443D-10 / 5,10,13,13, 0.117929D-09 / 6,10,13,13, -.180960D-09 / 7,10,13,13, 0.552723D-10 / 8,10,13,13, -.530292D-09 / 9,10,13,13, -.124136D-10 / 10,10,13,13, 0.227984D-10 / 1,11,13,13, -.246230D-09 / 2,11,13,13, -.138724D-09 / 3,11,13,13, 0.230429D-10 / 4,11,13,13, -.164529D-09 / 5,11,13,13, -.439480D-10 / 6,11,13,13, -.828239D-09 / 7,11,13,13, 0.668294D-09 / 8,11,13,13, -.590463D-09 / 9,11,13,13, -.455244D-09 / 10,11,13,13, 0.187099D-09 / 11,11,13,13, 0.353195D-09 / 1,12,13,13, -.586484D-09 / 2,12,13,13, -.151322D-09 / 3,12,13,13, 0.771709D-10 / 4,12,13,13, 0.189950D-10 / 5,12,13,13, 0.967394D-10 / 6,12,13,13, -.968629D-09 / 7,12,13,13, 0.174833D-09 / 8,12,13,13, -.220085D-08 / 9,12,13,13, -.448467D-09 / 10,12,13,13, 0.365444D-09 / 11,12,13,13, 0.774378D-09 / 12,12,13,13, 0.163701D-08 / 1,13,13,13, 0.254975D-09 / 2,13,13,13, 0.362227D-10 / 3,13,13,13, 0.176138D-09 / 4,13,13,13, -.909226D-10 / 5,13,13,13, -.415769D-09 / 6,13,13,13, 0.617550D-09 / 7,13,13,13, 0.146717D-09 / 8,13,13,13, 0.129650D-08 / 9,13,13,13, -.148460D-09 / 10,13,13,13, -.456396D-09 / 11,13,13,13, -.226482D-09 / 12,13,13,13, -.675961D-09 / 13,13,13,13, 0.973693D-09 / 1, 1,14,14, 0.887569D-10 / 1, 2,14,14, -.156432D-10 / 2, 2,14,14, 0.137683D-10 / 1, 3,14,14, -.562768D-10 / 2, 3,14,14, -.429140D-10 / 3, 3,14,14, 0.841271D-10 / 1, 4,14,14, 0.940305D-11 / 2, 4,14,14, -.939370D-10 / 3, 4,14,14, 0.300475D-09 / 4, 4,14,14, 0.513758D-09 / 1, 5,14,14, 0.614342D-10 / 2, 5,14,14, -.307924D-10 / 4, 5,14,14, 0.161891D-09 / 5, 5,14,14, 0.267782D-10 / 2, 6,14,14, 0.287376D-10 / 3, 6,14,14, 0.115209D-10 / 4, 6,14,14, 0.374265D-10 / 5, 6,14,14, 0.414709D-10 / 6, 6,14,14, 0.253365D-09 / 1, 7,14,14, -.164097D-10 / 2, 7,14,14, 0.781942D-11 / 3, 7,14,14, -.448863D-10 / 4, 7,14,14, -.579621D-10 / 5, 7,14,14, -.206341D-10 / 6, 7,14,14, -.913193D-09 / 7, 7,14,14, 0.666485D-09 / 1, 8,14,14, 0.157717D-09 / 2, 8,14,14, 0.105849D-09 / 3, 8,14,14, -.121828D-09 / 4, 8,14,14, 0.153123D-10 / 5, 8,14,14, 0.528630D-10 / 6, 8,14,14, -.497265D-09 / 7, 8,14,14, 0.100023D-08 / 8, 8,14,14, 0.655423D-09 / 1, 9,14,14, 0.272672D-09 / 2, 9,14,14, 0.389415D-10 / 3, 9,14,14, -.200941D-09 / 4, 9,14,14, 0.218651D-10 / 5, 9,14,14, 0.154926D-09 / 6, 9,14,14, -.165744D-10 / 7, 9,14,14, -.298037D-10 / 8, 9,14,14, 0.538764D-09 / 9, 9,14,14, 0.444525D-09 / 1,10,14,14, 0.371221D-10 / 2,10,14,14, -.493758D-10 / 3,10,14,14, -.106106D-09 / 4,10,14,14, -.390399D-10 / 5,10,14,14, 0.222542D-10 / 6,10,14,14, 0.711105D-10 / 7,10,14,14, 0.356278D-10 / 8,10,14,14, -.109671D-09 / 9,10,14,14, -.130590D-10 / 10,10,14,14, -.117561D-09 / 1,11,14,14, -.111557D-09 / 2,11,14,14, -.847526D-10 / 3,11,14,14, 0.107612D-09 / 4,11,14,14, -.151585D-09 / 5,11,14,14, -.107851D-09 / 6,11,14,14, -.208226D-09 / 7,11,14,14, 0.194732D-09 / 8,11,14,14, -.405584D-09 / 9,11,14,14, -.752338D-09 / 10,11,14,14, 0.142098D-10 / 11,11,14,14, 0.380413D-09 / 1,12,14,14, -.461143D-10 / 2,12,14,14, -.103075D-09 / 3,12,14,14, 0.135714D-09 / 4,12,14,14, 0.161931D-10 / 5,12,14,14, -.101710D-09 / 6,12,14,14, 0.246264D-09 / 7,12,14,14, -.668041D-09 / 8,12,14,14, -.127210D-08 / 9,12,14,14, 0.181769D-09 / 10,12,14,14, 0.538070D-10 / 11,12,14,14, -.262292D-09 / 12,12,14,14, 0.179211D-08 / 1,13,14,14, -.442825D-10 / 2,13,14,14, -.420422D-10 / 3,13,14,14, 0.238647D-09 / 4,13,14,14, -.103532D-09 / 5,13,14,14, -.301306D-09 / 6,13,14,14, 0.859173D-10 / 7,13,14,14, 0.986066D-10 / 8,13,14,14, -.360589D-09 / 9,13,14,14, -.361013D-09 / 10,13,14,14, -.259008D-09 / 11,13,14,14, 0.288626D-09 / 12,13,14,14, 0.159603D-08 / 13,13,14,14, 0.112077D-08 / 1,14,14,14, -.916364D-10 / 2,14,14,14, 0.102318D-09 / 3,14,14,14, 0.435212D-10 / 4,14,14,14, 0.868241D-10 / 5,14,14,14, -.817823D-10 / 6,14,14,14, 0.399176D-10 / 7,14,14,14, 0.382450D-10 / 8,14,14,14, -.150426D-09 / 9,14,14,14, -.176739D-09 / 10,14,14,14, -.780930D-10 / 11,14,14,14, 0.107395D-09 / 12,14,14,14, 0.295422D-09 / 13,14,14,14, 0.299389D-09 / 14,14,14,14, 0.278355D-09 / 1, 1,15,15, 0.340618D-09 / 1, 2,15,15, -.118298D-09 / 2, 2,15,15, 0.515383D-10 / 1, 3,15,15, 0.264223D-10 / 2, 3,15,15, -.186793D-09 / 3, 3,15,15, 0.257725D-09 / 1, 4,15,15, 0.261553D-09 / 2, 4,15,15, -.651415D-09 / 3, 4,15,15, 0.152202D-08 / 4, 4,15,15, 0.224545D-08 / 1, 5,15,15, 0.168435D-09 / 2, 5,15,15, -.900315D-10 / 3, 5,15,15, 0.238368D-09 / 4, 5,15,15, 0.600664D-09 / 5, 5,15,15, 0.256946D-10 / 1, 6,15,15, -.945817D-10 / 2, 6,15,15, -.229540D-10 / 3, 6,15,15, -.633680D-10 / 4, 6,15,15, -.590684D-10 / 5, 6,15,15, 0.105793D-10 / 6, 6,15,15, 0.117159D-09 / 1, 7,15,15, -.528637D-10 / 2, 7,15,15, 0.317683D-10 / 3, 7,15,15, 0.690512D-11 / 4, 7,15,15, 0.964167D-10 / 5, 7,15,15, 0.332825D-10 / 6, 7,15,15, -.321264D-09 / 7, 7,15,15, 0.224490D-09 / 1, 8,15,15, 0.268840D-09 / 2, 8,15,15, 0.896253D-10 / 3, 8,15,15, -.861795D-10 / 4, 8,15,15, 0.259969D-10 / 5, 8,15,15, 0.606643D-10 / 6, 8,15,15, -.255778D-09 / 7, 8,15,15, 0.440439D-09 / 8, 8,15,15, 0.410677D-09 / 1, 9,15,15, 0.922956D-09 / 2, 9,15,15, -.157373D-09 / 3, 9,15,15, -.502700D-09 / 4, 9,15,15, 0.661374D-10 / 5, 9,15,15, 0.350143D-09 / 6, 9,15,15, -.336731D-09 / 7, 9,15,15, 0.272561D-09 / 8, 9,15,15, 0.103410D-08 / 9, 9,15,15, 0.154039D-08 / 1,10,15,15, 0.178252D-09 / 2,10,15,15, -.901162D-10 / 3,10,15,15, -.263933D-09 / 4,10,15,15, -.121651D-10 / 5,10,15,15, 0.145786D-09 / 6,10,15,15, -.186254D-10 / 7,10,15,15, -.709454D-11 / 8,10,15,15, -.542635D-10 / 9,10,15,15, 0.420618D-09 / 10,10,15,15, -.589408D-10 / 1,11,15,15, -.339863D-09 / 2,11,15,15, 0.107854D-09 / 3,11,15,15, 0.435057D-09 / 4,11,15,15, -.119317D-09 / 5,11,15,15, -.270917D-09 / 6,11,15,15, 0.232095D-09 / 7,11,15,15, -.309573D-09 / 8,11,15,15, -.890454D-09 / 9,11,15,15, -.225642D-08 / 10,11,15,15, -.221469D-10 / 11,11,15,15, 0.981607D-09 / 1,12,15,15, 0.102573D-08 / 2,12,15,15, -.299446D-09 / 3,12,15,15, -.626100D-09 / 4,12,15,15, 0.905037D-10 / 5,12,15,15, 0.432332D-09 / 6,12,15,15, -.379045D-09 / 7,12,15,15, 0.248642D-09 / 8,12,15,15, 0.798198D-09 / 9,12,15,15, 0.332047D-08 / 10,12,15,15, 0.374606D-09 / 11,12,15,15, -.258063D-08 / 12,12,15,15, 0.219114D-08 / 1,13,15,15, 0.663927D-09 / 2,13,15,15, -.172834D-10 / 3,13,15,15, 0.831828D-10 / 4,13,15,15, -.956703D-10 / 5,13,15,15, -.314550D-10 / 6,13,15,15, -.260795D-10 / 7,13,15,15, 0.525288D-10 / 8,13,15,15, 0.286006D-09 / 9,13,15,15, 0.281978D-09 / 10,13,15,15, -.830654D-11 / 11,13,15,15, 0.758169D-10 / 12,13,15,15, 0.210091D-09 / 13,13,15,15, 0.475795D-09 / 1,14,15,15, -.537302D-09 / 2,14,15,15, 0.267329D-09 / 3,14,15,15, 0.446576D-09 / 4,14,15,15, -.990609D-10 / 5,14,15,15, -.309473D-09 / 6,14,15,15, -.762533D-10 / 7,14,15,15, 0.274075D-09 / 8,14,15,15, -.155175D-09 / 9,14,15,15, -.187843D-08 / 10,14,15,15, -.254611D-09 / 11,14,15,15, 0.153691D-08 / 12,14,15,15, -.240248D-08 / 13,14,15,15, 0.170076D-09 / 14,14,15,15, 0.937668D-09 / 1,15,15,15, 0.917423D-09 / 2,15,15,15, -.554627D-10 / 3,15,15,15, -.382675D-10 / 4,15,15,15, -.134043D-09 / 5,15,15,15, 0.897664D-10 / 6,15,15,15, -.180073D-09 / 7,15,15,15, 0.694155D-10 / 8,15,15,15, 0.384963D-09 / 9,15,15,15, 0.771359D-09 / 10,15,15,15, 0.133779D-09 / 11,15,15,15, -.290003D-09 / 12,15,15,15, 0.766905D-09 / 13,15,15,15, 0.597833D-09 / 14,15,15,15, -.170048D-09 / 15,15,15,15, 0.599479D-09 / 1, 1,16,16, 0.206848D-09 / 1, 2,16,16, -.825366D-10 / 2, 2,16,16, 0.351865D-10 / 1, 3,16,16, -.160388D-09 / 2, 3,16,16, -.462364D-10 / 3, 3,16,16, 0.137992D-09 / 1, 4,16,16, 0.723555D-10 / 2, 4,16,16, -.170787D-09 / 3, 4,16,16, 0.478174D-09 / 4, 4,16,16, 0.705757D-09 / 1, 5,16,16, 0.608261D-10 / 2, 5,16,16, -.288619D-10 / 3, 5,16,16, 0.829375D-10 / 4, 5,16,16, 0.159925D-09 / 5, 5,16,16, -.717488D-11 / 1, 6,16,16, 0.269648D-10 / 2, 6,16,16, -.801690D-10 / 4, 6,16,16, -.682926D-10 / 5, 6,16,16, 0.420536D-10 / 6, 6,16,16, 0.146757D-09 / 1, 7,16,16, -.879418D-11 / 2, 7,16,16, 0.142074D-09 / 3, 7,16,16, -.118214D-09 / 4, 7,16,16, 0.146019D-09 / 5, 7,16,16, 0.241214D-10 / 6, 7,16,16, -.589137D-09 / 7, 7,16,16, 0.510468D-09 / 1, 8,16,16, -.474686D-10 / 2, 8,16,16, 0.207993D-09 / 3, 8,16,16, -.493931D-10 / 4, 8,16,16, 0.151886D-09 / 5, 8,16,16, -.939637D-11 / 6, 8,16,16, -.454411D-09 / 7, 8,16,16, 0.934855D-09 / 8, 8,16,16, 0.562615D-09 / 1, 9,16,16, 0.175612D-09 / 3, 9,16,16, -.180416D-09 / 4, 9,16,16, 0.758198D-10 / 5, 9,16,16, 0.119442D-09 / 6, 9,16,16, -.234089D-09 / 7, 9,16,16, 0.262464D-09 / 8, 9,16,16, 0.552151D-09 / 9, 9,16,16, 0.718851D-09 / 1,10,16,16, 0.193192D-09 / 2,10,16,16, -.116405D-09 / 3,10,16,16, -.278912D-09 / 4,10,16,16, -.125531D-10 / 5,10,16,16, 0.146370D-09 / 6,10,16,16, 0.556371D-10 / 7,10,16,16, 0.704167D-11 / 8,10,16,16, -.884903D-10 / 9,10,16,16, -.300428D-10 / 10,10,16,16, 0.503560D-10 / 1,11,16,16, 0.351945D-09 / 2,11,16,16, -.632931D-10 / 3,11,16,16, -.741752D-10 / 4,11,16,16, -.223595D-09 / 5,11,16,16, -.136575D-09 / 6,11,16,16, 0.219708D-09 / 7,11,16,16, -.217586D-09 / 8,11,16,16, -.723721D-09 / 9,11,16,16, -.916635D-09 / 10,11,16,16, 0.907506D-10 / 11,11,16,16, 0.760387D-09 / 1,12,16,16, -.301375D-09 / 2,12,16,16, -.123782D-09 / 3,12,16,16, 0.225158D-09 / 4,12,16,16, 0.115179D-09 / 5,12,16,16, 0.189942D-09 / 6,12,16,16, 0.360208D-10 / 7,12,16,16, -.584534D-09 / 8,12,16,16, -.299304D-10 / 9,12,16,16, 0.134153D-08 / 10,12,16,16, -.223676D-09 / 11,12,16,16, -.173087D-08 / 12,12,16,16, 0.166217D-08 / 1,13,16,16, 0.194231D-10 / 2,13,16,16, 0.690156D-11 / 3,13,16,16, 0.272843D-09 / 4,13,16,16, -.100741D-09 / 5,13,16,16, -.601399D-10 / 6,13,16,16, 0.150655D-09 / 7,13,16,16, -.280962D-09 / 8,13,16,16, 0.753951D-10 / 9,13,16,16, 0.155159D-09 / 10,13,16,16, -.205125D-09 / 11,13,16,16, -.336059D-09 / 12,13,16,16, 0.744816D-09 / 13,13,16,16, 0.468515D-09 / 1,14,16,16, 0.251339D-09 / 2,14,16,16, 0.251489D-09 / 3,14,16,16, -.218485D-09 / 4,14,16,16, -.388688D-10 / 5,14,16,16, -.142205D-09 / 6,14,16,16, -.442124D-09 / 7,14,16,16, 0.113038D-08 / 8,14,16,16, 0.686007D-09 / 9,14,16,16, -.679316D-09 / 10,14,16,16, 0.164752D-09 / 11,14,16,16, 0.101276D-08 / 12,14,16,16, -.243662D-08 / 13,14,16,16, -.511666D-09 / 14,14,16,16, 0.111045D-08 / 1,15,16,16, 0.112612D-08 / 2,15,16,16, 0.412601D-10 / 3,15,16,16, 0.305362D-10 / 4,15,16,16, -.234213D-09 / 5,15,16,16, 0.750533D-10 / 6,15,16,16, -.367708D-09 / 7,15,16,16, 0.266490D-09 / 8,15,16,16, 0.625805D-09 / 9,15,16,16, 0.372045D-09 / 10,15,16,16, -.192449D-09 / 11,15,16,16, -.503340D-10 / 12,15,16,16, 0.184135D-09 / 13,15,16,16, 0.671636D-09 / 14,15,16,16, 0.490127D-09 / 15,15,16,16, 0.157823D-08 / 1,16,16,16, -.443087D-09 / 2,16,16,16, 0.109516D-09 / 3,16,16,16, 0.437400D-09 / 4,16,16,16, -.576516D-10 / 5,16,16,16, -.907234D-10 / 6,16,16,16, -.304458D-11 / 7,16,16,16, -.258372D-09 / 8,16,16,16, 0.460766D-11 / 9,16,16,16, 0.588071D-10 / 10,16,16,16, -.352787D-10 / 11,16,16,16, -.313219D-09 / 12,16,16,16, 0.742169D-09 / 13,16,16,16, 0.648377D-09 / 14,16,16,16, -.514137D-09 / 15,16,16,16, 0.114025D-09 / 16,16,16,16, 0.637298D-09 / 1, 1,17,17, 0.610321D-10 / 1, 2,17,17, 0.818548D-10 / 2, 2,17,17, 0.827297D-10 / 2, 3,17,17, -.473434D-10 / 3, 3,17,17, 0.893156D-11 / 1, 4,17,17, 0.120276D-09 / 2, 4,17,17, 0.174662D-09 / 3, 4,17,17, -.441808D-10 / 4, 4,17,17, 0.874884D-10 / 1, 5,17,17, 0.230771D-10 / 2, 5,17,17, 0.436311D-10 / 3, 5,17,17, -.128568D-10 / 4, 5,17,17, 0.463756D-10 / 5, 5,17,17, 0.844278D-11 / 1, 6,17,17, 0.515112D-09 / 2, 6,17,17, 0.579210D-09 / 3, 6,17,17, -.375520D-10 / 4, 6,17,17, 0.650651D-09 / 5, 6,17,17, 0.103670D-09 / 6, 6,17,17, 0.130242D-08 / 1, 7,17,17, -.652730D-09 / 2, 7,17,17, -.599560D-09 / 3, 7,17,17, 0.811568D-10 / 4, 7,17,17, -.802867D-09 / 5, 7,17,17, -.224835D-09 / 6, 7,17,17, -.345004D-08 / 7, 7,17,17, 0.216185D-08 / 1, 8,17,17, -.120986D-09 / 2, 8,17,17, -.411717D-10 / 3, 8,17,17, 0.156093D-10 / 4, 8,17,17, -.672812D-10 / 5, 8,17,17, -.588989D-10 / 6, 8,17,17, -.610205D-09 / 7, 8,17,17, 0.898581D-09 / 8, 8,17,17, 0.349078D-09 / 1, 9,17,17, 0.154051D-09 / 2, 9,17,17, 0.185099D-09 / 3, 9,17,17, -.356804D-10 / 4, 9,17,17, 0.277150D-09 / 5, 9,17,17, 0.288538D-10 / 6, 9,17,17, 0.928471D-09 / 7, 9,17,17, -.987043D-09 / 8, 9,17,17, -.836634D-10 / 9, 9,17,17, 0.199859D-09 / 1,10,17,17, -.191377D-10 / 2,10,17,17, -.261744D-10 / 3,10,17,17, -.650379D-11 / 4,10,17,17, -.452689D-10 / 5,10,17,17, 0.544795D-10 / 6,10,17,17, -.229633D-09 / 7,10,17,17, 0.880664D-10 / 9,10,17,17, -.198016D-09 / 10,10,17,17, 0.941108D-10 / 1,11,17,17, -.288067D-09 / 2,11,17,17, -.329110D-09 / 3,11,17,17, 0.108253D-10 / 4,11,17,17, -.466653D-09 / 5,11,17,17, -.144008D-09 / 6,11,17,17, -.154659D-08 / 7,11,17,17, 0.197461D-08 / 8,11,17,17, 0.117282D-09 / 9,11,17,17, -.670470D-09 / 10,11,17,17, 0.476501D-10 / 11,11,17,17, 0.561890D-09 / 1,12,17,17, -.797190D-10 / 3,12,17,17, 0.826635D-11 / 4,12,17,17, -.917068D-10 / 5,12,17,17, -.432403D-10 / 6,12,17,17, -.253426D-09 / 7,12,17,17, 0.251307D-09 / 8,12,17,17, -.287809D-09 / 9,12,17,17, -.256872D-09 / 10,12,17,17, 0.330274D-10 / 11,12,17,17, 0.348462D-09 / 12,12,17,17, 0.270991D-09 / 1,13,17,17, 0.503219D-10 / 2,13,17,17, -.115640D-09 / 3,13,17,17, 0.158348D-09 / 4,13,17,17, -.723717D-10 / 5,13,17,17, -.190334D-09 / 6,13,17,17, 0.210861D-09 / 7,13,17,17, 0.883343D-10 / 8,13,17,17, 0.278382D-09 / 9,13,17,17, -.198958D-09 / 10,13,17,17, -.227395D-09 / 11,13,17,17, 0.209871D-10 / 12,13,17,17, 0.214642D-09 / 13,13,17,17, 0.853531D-09 / 1,14,17,17, 0.111125D-09 / 2,14,17,17, 0.350279D-09 / 3,14,17,17, -.194873D-10 / 4,14,17,17, 0.386894D-09 / 5,14,17,17, 0.474870D-10 / 6,14,17,17, 0.124433D-08 / 7,14,17,17, -.148633D-08 / 8,14,17,17, -.291150D-09 / 9,14,17,17, 0.410358D-09 / 10,14,17,17, -.117284D-09 / 11,14,17,17, -.801003D-09 / 12,14,17,17, 0.285845D-09 / 13,14,17,17, 0.249285D-09 / 14,14,17,17, 0.522912D-09 / 1,15,17,17, -.306958D-10 / 2,15,17,17, 0.293335D-10 / 3,15,17,17, -.812868D-11 / 4,15,17,17, 0.652927D-10 / 5,15,17,17, 0.462280D-10 / 6,15,17,17, 0.152008D-10 / 7,15,17,17, -.939651D-10 / 8,15,17,17, -.629674D-10 / 9,15,17,17, 0.828128D-10 / 10,15,17,17, 0.626510D-10 / 11,15,17,17, -.944379D-10 / 12,15,17,17, 0.242850D-10 / 13,15,17,17, -.332687D-09 / 14,15,17,17, -.109059D-09 / 15,15,17,17, 0.158904D-10 / 2,16,17,17, 0.190304D-10 / 3,16,17,17, -.180405D-10 / 4,16,17,17, -.217196D-10 / 5,16,17,17, 0.132579D-10 / 6,16,17,17, -.168198D-10 / 7,16,17,17, -.662541D-11 / 8,16,17,17, -.384672D-10 / 9,16,17,17, -.315201D-10 / 10,16,17,17, 0.842587D-10 / 11,16,17,17, -.414729D-10 / 12,16,17,17, -.542286D-10 / 13,16,17,17, -.266456D-09 / 14,16,17,17, -.586996D-10 / 15,16,17,17, 0.131456D-09 / 16,16,17,17, 0.670516D-10 / 1,17,17,17, 0.539710D-11 / 2,17,17,17, 0.208607D-11 / 3,17,17,17, 0.370666D-10 / 4,17,17,17, 0.357131D-11 / 5,17,17,17, 0.321000D-10 / 6,17,17,17, -.500941D-10 / 7,17,17,17, -.711974D-10 / 8,17,17,17, 0.119558D-10 / 9,17,17,17, 0.814259D-10 / 10,17,17,17, 0.381951D-10 / 11,17,17,17, 0.837867D-10 / 13,17,17,17, -.142427D-09 / 14,17,17,17, 0.210936D-10 / 15,17,17,17, -.678582D-10 / 16,17,17,17, -.296956D-10 / 17,17,17,17, 0.190502D-09 / 1, 1,18,18, 0.261535D-09 / 1, 2,18,18, -.236379D-09 / 2, 2,18,18, 0.446055D-10 / 1, 3,18,18, 0.115119D-10 / 3, 3,18,18, -.526453D-11 / 1, 4,18,18, -.232369D-09 / 2, 4,18,18, 0.115571D-09 / 3, 4,18,18, -.355687D-10 / 4, 4,18,18, 0.890373D-10 / 1, 5,18,18, -.113823D-10 / 2, 5,18,18, 0.566763D-11 / 4, 5,18,18, 0.362344D-10 / 5, 5,18,18, -.467813D-11 / 1, 6,18,18, 0.524754D-09 / 2, 6,18,18, -.188674D-09 / 4, 6,18,18, -.224754D-09 / 6, 6,18,18, 0.313079D-09 / 1, 7,18,18, -.973893D-09 / 2, 7,18,18, 0.381470D-09 / 3, 7,18,18, -.457998D-10 / 4, 7,18,18, 0.414745D-09 / 5, 7,18,18, 0.154075D-10 / 6, 7,18,18, -.117447D-08 / 7, 7,18,18, 0.101874D-08 / 1, 8,18,18, -.107066D-08 / 2, 8,18,18, 0.501668D-09 / 3, 8,18,18, -.319873D-10 / 4, 8,18,18, 0.510318D-09 / 5, 8,18,18, 0.203002D-10 / 6, 8,18,18, -.110217D-08 / 7, 8,18,18, 0.202410D-08 / 8, 8,18,18, 0.107287D-08 / 1, 9,18,18, -.592519D-09 / 2, 9,18,18, 0.279756D-09 / 3, 9,18,18, 0.222922D-10 / 4, 9,18,18, 0.367884D-09 / 5, 9,18,18, -.877746D-11 / 6, 9,18,18, -.451611D-09 / 7, 9,18,18, 0.100195D-08 / 8, 9,18,18, 0.113971D-08 / 9, 9,18,18, 0.216281D-09 / 1,10,18,18, 0.150753D-09 / 2,10,18,18, -.528669D-10 / 3,10,18,18, 0.847445D-10 / 4,10,18,18, -.468621D-10 / 5,10,18,18, -.182792D-10 / 6,10,18,18, 0.119425D-09 / 7,10,18,18, -.258993D-09 / 8,10,18,18, -.276737D-09 / 9,10,18,18, -.272754D-09 / 10,10,18,18, 0.631832D-10 / 1,11,18,18, 0.895587D-09 / 2,11,18,18, -.398391D-09 / 3,11,18,18, 0.376379D-10 / 4,11,18,18, -.418266D-09 / 5,11,18,18, -.538375D-10 / 6,11,18,18, 0.742799D-09 / 7,11,18,18, -.134667D-08 / 8,11,18,18, -.168159D-08 / 9,11,18,18, -.112584D-08 / 10,11,18,18, 0.214071D-09 / 11,11,18,18, 0.721668D-09 / 1,12,18,18, -.186720D-09 / 2,12,18,18, 0.104088D-09 / 3,12,18,18, 0.320849D-10 / 4,12,18,18, 0.645813D-10 / 5,12,18,18, 0.930931D-11 / 6,12,18,18, -.849921D-10 / 7,12,18,18, 0.142163D-09 / 8,12,18,18, 0.258749D-09 / 9,12,18,18, 0.231107D-09 / 10,12,18,18, -.115197D-09 / 11,12,18,18, -.393834D-09 / 12,12,18,18, 0.134050D-09 / 1,13,18,18, 0.210964D-09 / 2,13,18,18, -.100816D-09 / 3,13,18,18, 0.108379D-09 / 4,13,18,18, -.151473D-09 / 5,13,18,18, -.514156D-10 / 6,13,18,18, 0.172575D-09 / 7,13,18,18, -.383631D-09 / 8,13,18,18, -.397072D-09 / 9,13,18,18, -.257476D-09 / 10,13,18,18, -.381363D-10 / 11,13,18,18, 0.361114D-09 / 12,13,18,18, 0.521091D-10 / 13,13,18,18, 0.132079D-09 / 1,14,18,18, -.447875D-09 / 2,14,18,18, 0.275734D-09 / 3,14,18,18, -.445094D-10 / 4,14,18,18, 0.275767D-09 / 6,14,18,18, -.353452D-09 / 7,14,18,18, 0.801593D-09 / 8,14,18,18, 0.991188D-09 / 9,14,18,18, 0.529090D-09 / 10,14,18,18, -.126581D-09 / 11,14,18,18, -.740247D-09 / 12,14,18,18, -.663784D-10 / 13,14,18,18, -.193820D-09 / 14,14,18,18, 0.300426D-09 / 1,15,18,18, 0.481739D-09 / 2,15,18,18, -.186127D-09 / 3,15,18,18, 0.101638D-09 / 4,15,18,18, -.155368D-09 / 6,15,18,18, 0.329017D-09 / 7,15,18,18, -.712015D-09 / 8,15,18,18, -.697186D-09 / 9,15,18,18, -.453841D-09 / 10,15,18,18, 0.684547D-10 / 11,15,18,18, 0.662551D-09 / 12,15,18,18, -.125403D-09 / 13,15,18,18, 0.311096D-09 / 14,15,18,18, -.288881D-09 / 15,15,18,18, 0.230590D-09 / 1,16,18,18, -.292078D-09 / 2,16,18,18, 0.193248D-09 / 3,16,18,18, 0.197987D-09 / 4,16,18,18, -.133569D-09 / 5,16,18,18, -.943069D-10 / 6,16,18,18, -.185609D-09 / 7,16,18,18, 0.211599D-09 / 8,16,18,18, 0.427513D-09 / 9,16,18,18, 0.970884D-10 / 10,16,18,18, -.130708D-09 / 11,16,18,18, -.435544D-09 / 12,16,18,18, 0.371703D-09 / 13,16,18,18, 0.369264D-09 / 14,16,18,18, 0.202023D-10 / 15,16,18,18, 0.292639D-09 / 16,16,18,18, 0.687619D-09 / 1,17,18,18, 0.723440D-10 / 2,17,18,18, -.425018D-10 / 4,17,18,18, -.250247D-10 / 5,17,18,18, 0.406978D-10 / 6,17,18,18, 0.127040D-10 / 7,17,18,18, -.155608D-09 / 8,17,18,18, -.113446D-09 / 9,17,18,18, 0.162160D-10 / 10,17,18,18, 0.419292D-10 / 11,17,18,18, 0.171128D-09 / 13,17,18,18, 0.257527D-10 / 14,17,18,18, -.606627D-10 / 15,17,18,18, 0.342538D-10 / 16,17,18,18, 0.106105D-09 / 17,17,18,18, 0.136826D-09 / 1,18,18,18, -.564875D-10 / 2,18,18,18, 0.358362D-10 / 3,18,18,18, 0.281294D-10 / 4,18,18,18, -.278919D-10 / 5,18,18,18, -.283993D-10 / 6,18,18,18, -.253036D-10 / 7,18,18,18, 0.847753D-10 / 8,18,18,18, 0.103065D-09 / 9,18,18,18, -.891785D-10 / 11,18,18,18, -.162469D-09 / 12,18,18,18, 0.264505D-10 / 13,18,18,18, -.368665D-10 / 14,18,18,18, 0.186793D-10 / 15,18,18,18, 0.406584D-10 / 16,18,18,18, 0.432108D-10 / 17,18,18,18, -.136274D-09 / 18,18,18,18, 0.161408D-09 / 1, 1,19,19, -.539247D-09 / 1, 2,19,19, 0.195124D-08 / 2, 2,19,19, -.239862D-07 / 1, 3,19,19, -.113263D-08 / 2, 3,19,19, 0.117731D-07 / 3, 3,19,19, -.164866D-08 / 1, 4,19,19, 0.471155D-09 / 2, 4,19,19, -.805093D-08 / 3, 4,19,19, 0.205442D-08 / 4, 4,19,19, -.692188D-09 / 1, 5,19,19, -.548327D-10 / 2, 5,19,19, 0.209671D-08 / 3, 5,19,19, -.496150D-09 / 4, 5,19,19, 0.338037D-09 / 5, 5,19,19, -.519883D-10 / 1, 6,19,19, 0.296570D-08 / 2, 6,19,19, 0.103192D-08 / 3, 6,19,19, 0.171280D-08 / 4, 6,19,19, -.272459D-09 / 5, 6,19,19, -.157287D-09 / 6, 6,19,19, -.460527D-08 / 1, 7,19,19, -.108899D-08 / 2, 7,19,19, -.307600D-09 / 3, 7,19,19, -.647145D-09 / 4, 7,19,19, 0.122570D-09 / 5, 7,19,19, 0.407604D-10 / 6, 7,19,19, 0.336133D-08 / 7, 7,19,19, -.675280D-09 / 1, 8,19,19, 0.484414D-08 / 2, 8,19,19, 0.294627D-08 / 3, 8,19,19, 0.253011D-08 / 4, 8,19,19, -.238446D-09 / 5, 8,19,19, -.272470D-09 / 6, 8,19,19, -.151007D-07 / 7, 8,19,19, 0.559591D-08 / 8, 8,19,19, -.125378D-07 / 1, 9,19,19, -.904669D-09 / 2, 9,19,19, 0.233665D-10 / 3, 9,19,19, -.587690D-09 / 4, 9,19,19, 0.127353D-09 / 5, 9,19,19, 0.186715D-10 / 6, 9,19,19, 0.269339D-08 / 7, 9,19,19, -.974599D-09 / 8, 9,19,19, 0.452393D-08 / 9, 9,19,19, -.415782D-09 / 1,10,19,19, 0.244627D-09 / 2,10,19,19, 0.178405D-10 / 3,10,19,19, 0.151454D-09 / 4,10,19,19, -.208489D-10 / 6,10,19,19, -.712131D-09 / 7,10,19,19, 0.268360D-09 / 8,10,19,19, -.121446D-08 / 9,10,19,19, 0.220686D-09 / 10,10,19,19, -.342636D-10 / 1,11,19,19, 0.290117D-08 / 2,11,19,19, 0.392053D-09 / 3,11,19,19, 0.181239D-08 / 4,11,19,19, -.352728D-09 / 5,11,19,19, -.110287D-09 / 6,11,19,19, -.880075D-08 / 7,11,19,19, 0.322724D-08 / 8,11,19,19, -.147063D-07 / 9,11,19,19, 0.270118D-08 / 10,11,19,19, -.723907D-09 / 11,11,19,19, -.438471D-08 / 1,12,19,19, 0.188291D-08 / 2,12,19,19, -.159685D-09 / 3,12,19,19, 0.125796D-08 / 4,12,19,19, -.297029D-09 / 5,12,19,19, -.528234D-10 / 6,12,19,19, -.563489D-08 / 7,12,19,19, 0.205361D-08 / 8,12,19,19, -.942399D-08 / 9,12,19,19, 0.173297D-08 / 10,12,19,19, -.465860D-09 / 11,12,19,19, -.567091D-08 / 12,12,19,19, -.183982D-08 / 1,13,19,19, -.112608D-08 / 2,13,19,19, -.786095D-09 / 3,13,19,19, -.561623D-09 / 4,13,19,19, 0.413943D-10 / 5,13,19,19, 0.839633D-10 / 6,13,19,19, 0.353200D-08 / 7,13,19,19, -.133205D-08 / 8,13,19,19, 0.588284D-08 / 9,13,19,19, -.107069D-08 / 10,13,19,19, 0.307363D-09 / 11,13,19,19, 0.356166D-08 / 12,13,19,19, 0.236162D-08 / 13,13,19,19, -.849267D-09 / 1,14,19,19, 0.153282D-09 / 2,14,19,19, -.361437D-09 / 3,14,19,19, 0.181716D-09 / 4,14,19,19, -.812444D-10 / 6,14,19,19, -.408277D-09 / 7,14,19,19, 0.147709D-09 / 8,14,19,19, -.600080D-09 / 9,14,19,19, 0.114559D-09 / 10,14,19,19, -.302630D-10 / 11,14,19,19, -.367244D-09 / 12,14,19,19, -.267500D-09 / 13,14,19,19, 0.194755D-09 / 14,14,19,19, -.273085D-10 / 1,15,19,19, -.319095D-10 / 2,15,19,19, -.126165D-09 / 3,15,19,19, 0.863718D-11 / 4,15,19,19, -.301874D-10 / 6,15,19,19, 0.834841D-10 / 7,15,19,19, -.434956D-10 / 8,15,19,19, 0.180041D-09 / 9,15,19,19, -.262555D-10 / 11,15,19,19, 0.961070D-10 / 12,15,19,19, 0.520850D-10 / 14,15,19,19, -.204268D-10 / 15,15,19,19, -.134203D-10 / 1,16,19,19, 0.550250D-10 / 3,16,19,19, 0.373024D-10 / 4,16,19,19, -.115952D-10 / 5,16,19,19, -.797854D-11 / 6,16,19,19, -.189726D-09 / 7,16,19,19, 0.590940D-10 / 8,16,19,19, -.287363D-09 / 9,16,19,19, 0.628840D-10 / 10,16,19,19, -.103984D-10 / 11,16,19,19, -.186708D-09 / 12,16,19,19, -.129178D-09 / 13,16,19,19, 0.122471D-09 / 14,16,19,19, -.361768D-10 / 15,16,19,19, -.345975D-10 / 16,16,19,19, -.874323D-11 / 1,17,19,19, -.744409D-10 / 2,17,19,19, 0.448511D-09 / 3,17,19,19, -.145425D-09 / 4,17,19,19, 0.787533D-10 / 5,17,19,19, -.145853D-10 / 6,17,19,19, 0.142441D-09 / 7,17,19,19, 0.107197D-10 / 8,17,19,19, 0.278036D-09 / 9,17,19,19, -.670791D-10 / 10,17,19,19, 0.173187D-10 / 11,17,19,19, 0.203411D-09 / 12,17,19,19, 0.111098D-09 / 13,17,19,19, -.878227D-10 / 14,17,19,19, -.552873D-10 / 15,17,19,19, 0.144243D-10 / 16,17,19,19, 0.240825D-10 / 17,17,19,19, -.120774D-09 / 1,18,19,19, 0.320162D-10 / 2,18,19,19, -.440784D-10 / 3,18,19,19, 0.253928D-10 / 4,18,19,19, -.142294D-10 / 5,18,19,19, 0.570754D-11 / 6,18,19,19, -.681618D-10 / 7,18,19,19, 0.314907D-10 / 8,18,19,19, -.138919D-09 / 9,18,19,19, 0.178263D-10 / 10,18,19,19, -.886503D-11 / 11,18,19,19, -.519136D-10 / 12,18,19,19, -.485045D-10 / 13,18,19,19, 0.238288D-10 / 14,18,19,19, -.202536D-10 / 15,18,19,19, 0.976365D-11 / 17,18,19,19, -.519159D-10 / 18,18,19,19, -.438017D-11 / 1,19,19,19, -.166896D-09 / 2,19,19,19, -.615629D-09 / 3,19,19,19, 0.388417D-10 / 4,19,19,19, -.108198D-09 / 5,19,19,19, 0.210629D-10 / 6,19,19,19, 0.236175D-09 / 7,19,19,19, -.208029D-09 / 8,19,19,19, 0.794191D-09 / 9,19,19,19, -.166998D-09 / 10,19,19,19, 0.110783D-10 / 11,19,19,19, 0.699008D-09 / 12,19,19,19, 0.428094D-09 / 13,19,19,19, -.392527D-09 / 14,19,19,19, -.196368D-09 / 15,19,19,19, -.153228D-09 / 16,19,19,19, -.724464D-10 / 17,19,19,19, -.262049D-10 / 18,19,19,19, 0.111631D-10 / 19,19,19,19, 0.230469D-07 / 1, 1,20,20, -.153485D-08 / 1, 2,20,20, 0.625115D-09 / 2, 2,20,20, -.302334D-09 / 1, 3,20,20, -.747230D-09 / 2, 3,20,20, -.128725D-09 / 3, 3,20,20, -.192494D-09 / 1, 4,20,20, 0.138406D-08 / 2, 4,20,20, -.301865D-09 / 3, 4,20,20, 0.311916D-09 / 4, 4,20,20, -.344379D-09 / 1, 5,20,20, 0.302018D-09 / 2, 5,20,20, 0.318187D-10 / 3, 5,20,20, 0.125651D-09 / 4, 5,20,20, -.133293D-09 / 5, 5,20,20, -.182517D-10 / 1, 6,20,20, -.171198D-08 / 2, 6,20,20, 0.136133D-08 / 3, 6,20,20, 0.182046D-09 / 4, 6,20,20, 0.794124D-09 / 5, 6,20,20, -.739875D-10 / 6, 6,20,20, -.157141D-08 / 1, 7,20,20, 0.338481D-08 / 2, 7,20,20, -.224105D-08 / 3, 7,20,20, -.655066D-10 / 4, 7,20,20, -.160295D-08 / 5, 7,20,20, 0.201818D-10 / 6, 7,20,20, 0.538298D-08 / 7, 7,20,20, -.463590D-08 / 1, 8,20,20, 0.371132D-08 / 2, 8,20,20, -.270160D-08 / 3, 8,20,20, -.261493D-09 / 4, 8,20,20, -.178088D-08 / 5, 8,20,20, 0.881524D-10 / 6, 8,20,20, 0.618263D-08 / 7, 8,20,20, -.106989D-07 / 8, 8,20,20, -.640912D-08 / 1, 9,20,20, 0.418120D-08 / 2, 9,20,20, -.107767D-08 / 3, 9,20,20, 0.902394D-09 / 4, 9,20,20, -.200960D-08 / 5, 9,20,20, -.402459D-09 / 6, 9,20,20, 0.268547D-08 / 7, 9,20,20, -.512668D-08 / 8, 9,20,20, -.580563D-08 / 9, 9,20,20, -.294410D-08 / 1,10,20,20, -.153062D-09 / 2,10,20,20, 0.198466D-09 / 3,10,20,20, 0.693602D-10 / 4,10,20,20, -.385211D-10 / 5,10,20,20, -.557527D-10 / 6,10,20,20, -.409106D-09 / 7,10,20,20, 0.670224D-09 / 8,10,20,20, 0.869457D-09 / 9,10,20,20, 0.228813D-09 / 10,10,20,20, -.170623D-09 / 1,11,20,20, -.497044D-08 / 2,11,20,20, 0.142226D-08 / 3,11,20,20, -.961209D-09 / 4,11,20,20, 0.233806D-08 / 5,11,20,20, 0.407051D-09 / 6,11,20,20, -.335448D-08 / 7,11,20,20, 0.651737D-08 / 8,11,20,20, 0.760474D-08 / 9,11,20,20, 0.674166D-08 / 10,11,20,20, -.492718D-09 / 11,11,20,20, -.449115D-08 / 1,12,20,20, 0.280380D-08 / 2,12,20,20, 0.607453D-09 / 3,12,20,20, 0.125326D-08 / 4,12,20,20, -.122523D-08 / 5,12,20,20, -.537603D-09 / 6,12,20,20, -.943155D-09 / 7,12,20,20, 0.968361D-09 / 8,12,20,20, 0.156060D-08 / 9,12,20,20, -.321931D-08 / 10,12,20,20, -.867591D-10 / 11,12,20,20, 0.381236D-08 / 12,12,20,20, -.294503D-08 / 1,13,20,20, -.297180D-08 / 2,13,20,20, -.181580D-09 / 3,13,20,20, -.130800D-08 / 4,13,20,20, 0.139328D-08 / 5,13,20,20, 0.507130D-09 / 6,13,20,20, -.611871D-10 / 7,13,20,20, 0.789534D-09 / 8,13,20,20, 0.218183D-09 / 9,13,20,20, 0.359314D-08 / 10,13,20,20, 0.309018D-10 / 11,13,20,20, -.425564D-08 / 12,13,20,20, 0.453675D-08 / 13,13,20,20, -.254116D-08 / 1,14,20,20, -.482571D-09 / 2,14,20,20, -.262997D-08 / 3,14,20,20, -.164157D-08 / 4,14,20,20, 0.853514D-10 / 5,14,20,20, 0.652967D-09 / 6,14,20,20, 0.538828D-08 / 7,14,20,20, -.854984D-08 / 8,14,20,20, -.106564D-07 / 9,14,20,20, -.499864D-09 / 10,14,20,20, 0.679284D-09 / 11,14,20,20, 0.133725D-08 / 12,14,20,20, 0.739034D-08 / 13,14,20,20, -.440824D-08 / 14,14,20,20, -.806211D-08 / 1,15,20,20, -.833208D-08 / 2,15,20,20, -.136772D-08 / 3,15,20,20, -.396878D-08 / 4,15,20,20, 0.371775D-08 / 5,15,20,20, 0.153039D-08 / 6,15,20,20, 0.206182D-08 / 7,15,20,20, -.126649D-08 / 8,15,20,20, -.279023D-08 / 9,15,20,20, 0.969268D-08 / 10,15,20,20, 0.155911D-09 / 11,15,20,20, -.111748D-07 / 12,15,20,20, 0.148826D-07 / 13,15,20,20, -.130714D-07 / 14,15,20,20, -.190046D-07 / 15,15,20,20, -.215432D-07 / 1,16,20,20, -.260981D-08 / 2,16,20,20, -.244954D-08 / 3,16,20,20, -.290570D-08 / 4,16,20,20, 0.131444D-08 / 5,16,20,20, 0.101924D-08 / 6,16,20,20, 0.471284D-08 / 7,16,20,20, -.648752D-08 / 8,16,20,20, -.878234D-08 / 9,16,20,20, 0.264324D-08 / 10,16,20,20, 0.608409D-09 / 11,16,20,20, -.205555D-08 / 12,16,20,20, 0.891152D-08 / 13,16,20,20, -.830444D-08 / 14,16,20,20, -.166500D-07 / 15,16,20,20, -.276406D-07 / 16,16,20,20, -.123737D-07 / 1,17,20,20, 0.141618D-08 / 2,17,20,20, -.123687D-08 / 3,17,20,20, -.205227D-09 / 4,17,20,20, -.715657D-09 / 5,17,20,20, 0.493026D-10 / 6,17,20,20, 0.249454D-08 / 7,17,20,20, -.426377D-08 / 8,17,20,20, -.542473D-08 / 9,17,20,20, -.247308D-08 / 10,17,20,20, 0.354019D-09 / 11,17,20,20, 0.317364D-08 / 12,17,20,20, 0.905669D-09 / 13,17,20,20, -.859105D-10 / 14,17,20,20, -.499806D-08 / 15,17,20,20, -.210128D-08 / 16,17,20,20, -.461029D-08 / 17,17,20,20, -.169162D-08 / 1,18,20,20, -.896336D-08 / 2,18,20,20, 0.399426D-08 / 3,18,20,20, -.940832D-09 / 4,18,20,20, 0.420676D-08 / 5,18,20,20, 0.431866D-09 / 6,18,20,20, -.948413D-08 / 7,18,20,20, 0.170297D-07 / 8,18,20,20, 0.197305D-07 / 9,18,20,20, 0.131314D-07 / 10,18,20,20, -.112382D-08 / 11,18,20,20, -.160366D-07 / 12,18,20,20, 0.263352D-08 / 13,18,20,20, -.516978D-08 / 14,18,20,20, 0.109718D-07 / 15,18,20,20, -.972247D-08 / 16,18,20,20, 0.532656D-08 / 17,18,20,20, 0.951131D-08 / 18,18,20,20, -.205121D-07 / 1,19,20,20, -.199373D-10 / 3,19,20,20, -.217120D-10 / 6,19,20,20, 0.956839D-11 / 7,19,20,20, -.346272D-10 / 8,19,20,20, -.764089D-10 / 9,19,20,20, 0.118214D-10 / 11,19,20,20, -.216235D-10 / 12,19,20,20, 0.456081D-10 / 13,19,20,20, -.350597D-10 / 14,19,20,20, -.108621D-09 / 15,19,20,20, -.142313D-09 / 16,19,20,20, -.116082D-09 / 17,19,20,20, -.298072D-10 / 18,19,20,20, 0.549791D-10 / 19,19,20,20, 0.336257D-10 / 1,20,20,20, -.326075D-10 / 2,20,20,20, -.317709D-09 / 3,20,20,20, -.260182D-10 / 4,20,20,20, 0.531542D-09 / 5,20,20,20, -.116854D-09 / 6,20,20,20, 0.206014D-09 / 7,20,20,20, -.663153D-09 / 8,20,20,20, -.674011D-09 / 9,20,20,20, 0.951157D-09 / 10,20,20,20, 0.169223D-08 / 11,20,20,20, 0.678709D-09 / 12,20,20,20, 0.100122D-08 / 13,20,20,20, -.649673D-09 / 14,20,20,20, -.116196D-08 / 15,20,20,20, -.320811D-08 / 16,20,20,20, -.112203D-08 / 17,20,20,20, 0.697250D-09 / 18,20,20,20, -.390756D-08 / 19,20,20,20, -.131431D-09 / 20,20,20,20, 0.355164D-07 / 1, 1,21,21, -.388779D-09 / 1, 2,21,21, -.456960D-09 / 2, 2,21,21, -.210071D-09 / 1, 3,21,21, 0.260006D-09 / 2, 3,21,21, 0.129494D-09 / 3, 3,21,21, -.953989D-10 / 1, 4,21,21, -.509859D-09 / 2, 4,21,21, -.543508D-09 / 3, 4,21,21, 0.122960D-09 / 4, 4,21,21, -.383938D-09 / 1, 5,21,21, -.323256D-09 / 2, 5,21,21, -.196937D-09 / 3, 5,21,21, 0.293086D-09 / 4, 5,21,21, -.244756D-09 / 5, 5,21,21, -.225032D-09 / 1, 6,21,21, -.262951D-08 / 2, 6,21,21, -.237626D-08 / 3, 6,21,21, 0.539265D-09 / 4, 6,21,21, -.309954D-08 / 5, 6,21,21, -.767597D-09 / 6, 6,21,21, -.693101D-08 / 1, 7,21,21, 0.269099D-08 / 2, 7,21,21, 0.261377D-08 / 3, 7,21,21, -.558227D-09 / 4, 7,21,21, 0.355859D-08 / 5, 7,21,21, 0.100601D-08 / 6, 7,21,21, 0.150776D-07 / 7, 7,21,21, -.891663D-08 / 1, 8,21,21, -.106347D-08 / 2, 8,21,21, -.108537D-10 / 3, 8,21,21, 0.491991D-09 / 4, 8,21,21, 0.435670D-09 / 5, 8,21,21, -.378345D-09 / 6, 8,21,21, 0.534414D-09 / 7, 8,21,21, -.216087D-08 / 8, 8,21,21, -.325974D-08 / 1, 9,21,21, -.143476D-08 / 2, 9,21,21, -.101601D-08 / 3, 9,21,21, 0.626403D-09 / 4, 9,21,21, -.121311D-08 / 5, 9,21,21, -.908999D-09 / 6, 9,21,21, -.515615D-08 / 7, 9,21,21, 0.583559D-08 / 8, 9,21,21, -.170932D-08 / 9, 9,21,21, -.172138D-08 / 1,10,21,21, 0.241540D-09 / 2,10,21,21, 0.227147D-09 / 3,10,21,21, 0.130675D-09 / 4,10,21,21, 0.252885D-09 / 5,10,21,21, -.221202D-09 / 6,10,21,21, 0.153065D-08 / 7,10,21,21, -.130377D-08 / 8,10,21,21, 0.263518D-09 / 9,10,21,21, 0.342773D-09 / 10,10,21,21, -.302769D-09 / 1,11,21,21, 0.223222D-08 / 2,11,21,21, 0.177770D-08 / 3,11,21,21, -.735524D-09 / 4,11,21,21, 0.229449D-08 / 5,11,21,21, 0.104426D-08 / 6,11,21,21, 0.993557D-08 / 7,11,21,21, -.108391D-07 / 8,11,21,21, 0.137754D-08 / 9,11,21,21, 0.488155D-08 / 10,11,21,21, -.846011D-09 / 11,11,21,21, -.420988D-08 / 1,12,21,21, 0.361491D-08 / 2,12,21,21, 0.115895D-08 / 3,12,21,21, -.189897D-08 / 4,12,21,21, 0.922952D-09 / 5,12,21,21, 0.239759D-08 / 6,12,21,21, 0.521692D-08 / 7,12,21,21, -.404327D-08 / 8,12,21,21, 0.112960D-07 / 9,12,21,21, 0.705752D-08 / 10,12,21,21, 0.487751D-10 / 11,12,21,21, -.820344D-08 / 12,12,21,21, -.140840D-07 / 1,13,21,21, 0.102823D-08 / 2,13,21,21, 0.386582D-09 / 3,13,21,21, -.209936D-08 / 4,13,21,21, 0.764225D-09 / 5,13,21,21, 0.346120D-08 / 6,13,21,21, -.642356D-09 / 7,13,21,21, -.198481D-08 / 8,13,21,21, 0.146627D-08 / 9,13,21,21, 0.462804D-08 / 10,13,21,21, 0.302303D-08 / 11,13,21,21, -.375114D-08 / 12,13,21,21, -.145627D-07 / 13,13,21,21, -.158473D-07 / 1,14,21,21, 0.173620D-08 / 2,14,21,21, -.524156D-09 / 3,14,21,21, -.154614D-08 / 4,14,21,21, -.126896D-08 / 5,14,21,21, 0.185740D-08 / 6,14,21,21, -.414290D-08 / 7,14,21,21, 0.636204D-08 / 8,14,21,21, 0.112087D-07 / 9,14,21,21, 0.309067D-08 / 10,14,21,21, 0.119056D-08 / 11,14,21,21, -.126671D-08 / 12,14,21,21, -.237596D-07 / 13,14,21,21, -.147345D-07 / 14,14,21,21, -.136115D-07 / 1,15,21,21, -.824664D-09 / 2,15,21,21, -.397076D-09 / 3,15,21,21, 0.697052D-09 / 4,15,21,21, -.574876D-09 / 5,15,21,21, -.104333D-08 / 6,15,21,21, -.189759D-08 / 7,15,21,21, 0.242571D-08 / 8,15,21,21, -.859587D-09 / 9,15,21,21, -.197912D-08 / 10,15,21,21, -.550411D-09 / 11,15,21,21, 0.252378D-08 / 12,15,21,21, 0.578240D-08 / 13,15,21,21, 0.832057D-08 / 14,15,21,21, 0.447978D-08 / 15,15,21,21, -.146535D-08 / 1,16,21,21, -.394829D-09 / 2,16,21,21, -.209886D-09 / 3,16,21,21, 0.477267D-09 / 4,16,21,21, -.361659D-09 / 5,16,21,21, -.834197D-09 / 6,16,21,21, -.815936D-09 / 7,16,21,21, 0.132896D-08 / 8,16,21,21, -.648858D-09 / 9,16,21,21, -.144366D-08 / 10,16,21,21, -.488451D-09 / 11,16,21,21, 0.181506D-08 / 12,16,21,21, 0.407572D-08 / 13,16,21,21, 0.715408D-08 / 14,16,21,21, 0.426484D-08 / 15,16,21,21, -.227691D-08 / 16,16,21,21, -.138133D-08 / 1,17,21,21, 0.188555D-08 / 2,17,21,21, 0.173684D-08 / 3,17,21,21, -.459815D-09 / 4,17,21,21, 0.302077D-08 / 5,17,21,21, 0.325726D-09 / 6,17,21,21, 0.137763D-07 / 7,17,21,21, -.130353D-07 / 8,17,21,21, -.308336D-08 / 9,17,21,21, 0.351120D-08 / 10,17,21,21, -.210571D-08 / 11,17,21,21, -.914748D-08 / 12,17,21,21, -.261947D-10 / 13,17,21,21, 0.179732D-08 / 14,17,21,21, 0.744465D-08 / 15,17,21,21, 0.331505D-08 / 16,17,21,21, 0.191859D-08 / 17,17,21,21, -.205418D-07 / 1,18,21,21, 0.535304D-09 / 2,18,21,21, 0.400697D-09 / 3,18,21,21, -.677615D-10 / 4,18,21,21, 0.705834D-09 / 5,18,21,21, 0.136044D-10 / 6,18,21,21, 0.354085D-08 / 7,18,21,21, -.340665D-08 / 8,18,21,21, -.104053D-08 / 9,18,21,21, 0.718936D-09 / 10,18,21,21, -.536268D-09 / 11,18,21,21, -.199760D-08 / 12,18,21,21, 0.267535D-09 / 13,18,21,21, 0.102958D-08 / 14,18,21,21, 0.203270D-08 / 15,18,21,21, 0.798679D-09 / 16,18,21,21, 0.379418D-09 / 17,18,21,21, -.996929D-08 / 18,18,21,21, -.171249D-08 / 1,19,21,21, -.220716D-10 / 2,19,21,21, -.882414D-11 / 3,19,21,21, -.801891D-11 / 4,19,21,21, -.233769D-10 / 6,19,21,21, -.743431D-10 / 7,19,21,21, 0.926204D-10 / 8,19,21,21, 0.345652D-10 / 9,19,21,21, -.208281D-10 / 11,19,21,21, 0.764651D-10 / 12,19,21,21, -.117277D-10 / 13,19,21,21, -.880082D-10 / 14,19,21,21, -.100876D-09 / 15,19,21,21, 0.315510D-10 / 16,19,21,21, 0.114887D-10 / 17,19,21,21, -.376720D-10 / 18,19,21,21, -.146020D-10 / 19,19,21,21, 0.555398D-10 / 1,20,21,21, -.240704D-10 / 2,20,21,21, -.186956D-10 / 3,20,21,21, -.132349D-10 / 4,20,21,21, -.262336D-10 / 5,20,21,21, -.700832D-11 / 6,20,21,21, -.127584D-09 / 7,20,21,21, 0.137019D-09 / 8,20,21,21, 0.441227D-10 / 12,20,21,21, -.333450D-10 / 13,20,21,21, 0.231844D-10 / 14,20,21,21, -.433765D-10 / 15,20,21,21, 0.738927D-10 / 16,20,21,21, -.101336D-10 / 17,20,21,21, -.612027D-09 / 18,20,21,21, -.210674D-09 / 19,20,21,21, 0.206509D-09 / 20,20,21,21, 0.124462D-08 / 1,21,21,21, -.203608D-10 / 2,21,21,21, -.949048D-10 / 3,21,21,21, 0.232497D-09 / 4,21,21,21, 0.341615D-09 / 5,21,21,21, -.170006D-09 / 6,21,21,21, 0.712896D-10 / 7,21,21,21, -.471921D-09 / 8,21,21,21, -.460539D-09 / 9,21,21,21, -.545595D-10 / 10,21,21,21, 0.358944D-09 / 11,21,21,21, 0.270983D-09 / 12,21,21,21, 0.147795D-08 / 13,21,21,21, 0.153262D-08 / 14,21,21,21, 0.192698D-08 / 15,21,21,21, -.119068D-08 / 16,21,21,21, -.466599D-09 / 17,21,21,21, 0.596076D-09 / 18,21,21,21, 0.741060D-10 / 19,21,21,21, -.158465D-09 / 20,21,21,21, -.404388D-09 / 21,21,21,21, 0.242108D-07 / 1, 1,22,22, -.104990D-08 / 1, 2,22,22, 0.378740D-09 / 2, 2,22,22, -.323260D-09 / 1, 3,22,22, 0.442229D-09 / 2, 3,22,22, 0.505578D-10 / 3, 3,22,22, -.254276D-09 / 1, 4,22,22, 0.366808D-09 / 2, 4,22,22, -.524381D-09 / 3, 4,22,22, -.492260D-10 / 4, 4,22,22, -.559830D-09 / 1, 5,22,22, 0.298642D-10 / 2, 5,22,22, -.320148D-10 / 3, 5,22,22, 0.929592D-10 / 4, 5,22,22, -.209308D-09 / 5, 5,22,22, -.116514D-09 / 1, 6,22,22, -.217771D-08 / 2, 6,22,22, -.534949D-09 / 3, 6,22,22, -.230267D-09 / 4, 6,22,22, -.416535D-09 / 5, 6,22,22, -.981793D-11 / 6, 6,22,22, -.332470D-08 / 1, 7,22,22, 0.291630D-08 / 2, 7,22,22, 0.289233D-09 / 3, 7,22,22, 0.575947D-09 / 4, 7,22,22, 0.222139D-09 / 5, 7,22,22, 0.465477D-09 / 6, 7,22,22, 0.925027D-08 / 7, 7,22,22, -.770446D-08 / 1, 8,22,22, 0.179933D-08 / 2, 8,22,22, -.130024D-08 / 3, 8,22,22, 0.210756D-10 / 4, 8,22,22, -.111871D-08 / 5, 8,22,22, 0.776058D-09 / 6, 8,22,22, 0.221097D-08 / 7, 8,22,22, -.768052D-08 / 8, 8,22,22, -.551247D-08 / 1, 9,22,22, 0.108162D-08 / 2, 9,22,22, -.110712D-08 / 3, 9,22,22, -.955166D-10 / 4, 9,22,22, -.115724D-08 / 5, 9,22,22, -.149435D-09 / 6, 9,22,22, -.856045D-09 / 7, 9,22,22, 0.351085D-09 / 8, 9,22,22, -.295544D-08 / 9, 9,22,22, -.148781D-08 / 1,10,22,22, -.403519D-09 / 2,10,22,22, 0.331823D-09 / 3,10,22,22, 0.260362D-09 / 4,10,22,22, 0.250397D-09 / 5,10,22,22, -.312190D-09 / 6,10,22,22, 0.159313D-09 / 7,10,22,22, 0.914818D-09 / 8,10,22,22, 0.245071D-08 / 9,10,22,22, 0.772237D-09 / 10,10,22,22, -.527996D-09 / 1,11,22,22, -.260735D-08 / 2,11,22,22, 0.199588D-08 / 3,11,22,22, 0.754639D-09 / 4,11,22,22, 0.198953D-08 / 5,11,22,22, 0.507232D-10 / 6,11,22,22, 0.156666D-08 / 7,11,22,22, -.609751D-09 / 8,11,22,22, 0.567932D-08 / 9,11,22,22, 0.465936D-08 / 10,11,22,22, -.157718D-08 / 11,11,22,22, -.470963D-08 / 1,12,22,22, 0.347315D-08 / 2,12,22,22, 0.137139D-09 / 3,12,22,22, -.172784D-08 / 4,12,22,22, 0.161730D-09 / 5,12,22,22, -.282595D-09 / 6,12,22,22, 0.189635D-08 / 7,12,22,22, 0.127687D-08 / 8,12,22,22, 0.470568D-08 / 9,12,22,22, -.157337D-09 / 10,12,22,22, -.648421D-09 / 11,12,22,22, 0.216898D-08 / 12,12,22,22, -.688217D-08 / 1,13,22,22, -.140010D-08 / 3,13,22,22, -.187846D-08 / 4,13,22,22, 0.101542D-08 / 5,13,22,22, 0.238943D-08 / 6,13,22,22, -.488968D-08 / 7,13,22,22, 0.179620D-08 / 8,13,22,22, -.711065D-08 / 9,13,22,22, 0.485763D-09 / 10,13,22,22, 0.347818D-08 / 11,13,22,22, 0.191746D-08 / 12,13,22,22, 0.352028D-08 / 13,13,22,22, -.147990D-07 / 1,14,22,22, -.293330D-09 / 2,14,22,22, -.135253D-08 / 3,14,22,22, 0.179963D-08 / 4,14,22,22, -.196911D-08 / 5,14,22,22, -.588045D-09 / 6,14,22,22, 0.364898D-09 / 7,14,22,22, -.170803D-08 / 8,14,22,22, -.161285D-08 / 9,14,22,22, -.193686D-08 / 10,14,22,22, -.254790D-09 / 11,14,22,22, 0.145255D-08 / 12,14,22,22, 0.368821D-08 / 13,14,22,22, 0.873137D-08 / 14,14,22,22, -.793194D-08 / 1,15,22,22, -.144848D-08 / 2,15,22,22, 0.685053D-09 / 3,15,22,22, 0.644888D-09 / 4,15,22,22, 0.521505D-09 / 5,15,22,22, -.477693D-09 / 6,15,22,22, 0.141932D-09 / 7,15,22,22, 0.128230D-08 / 8,15,22,22, 0.398773D-08 / 9,15,22,22, 0.167140D-08 / 10,15,22,22, -.139179D-08 / 11,15,22,22, -.388919D-08 / 12,15,22,22, 0.135713D-08 / 13,15,22,22, 0.595619D-08 / 14,15,22,22, -.115907D-08 / 15,15,22,22, -.195734D-08 / 1,16,22,22, 0.508965D-08 / 2,16,22,22, -.192196D-09 / 3,16,22,22, -.367627D-08 / 4,16,22,22, 0.305520D-09 / 5,16,22,22, -.115061D-09 / 6,16,22,22, -.835744D-10 / 7,16,22,22, 0.464654D-08 / 8,16,22,22, 0.332799D-08 / 9,16,22,22, -.182336D-08 / 10,16,22,22, 0.380016D-09 / 11,16,22,22, 0.712835D-08 / 12,16,22,22, -.176053D-07 / 13,16,22,22, -.235039D-08 / 14,16,22,22, 0.147759D-07 / 15,16,22,22, 0.350743D-08 / 16,16,22,22, -.178464D-07 / 1,17,22,22, -.239019D-08 / 2,17,22,22, -.909730D-09 / 3,17,22,22, -.268389D-09 / 4,17,22,22, -.910974D-09 / 5,17,22,22, -.523629D-09 / 6,17,22,22, -.783830D-08 / 7,17,22,22, 0.131186D-07 / 8,17,22,22, 0.457747D-08 / 9,17,22,22, -.162187D-08 / 10,17,22,22, -.836345D-09 / 11,17,22,22, 0.197974D-08 / 12,17,22,22, 0.513686D-09 / 13,17,22,22, -.830773D-09 / 14,17,22,22, -.210244D-08 / 15,17,22,22, 0.213075D-09 / 16,17,22,22, -.445323D-09 / 17,17,22,22, -.119985D-07 / 1,18,22,22, 0.546331D-08 / 2,18,22,22, -.300156D-08 / 3,18,22,22, -.112917D-09 / 4,18,22,22, -.308844D-08 / 5,18,22,22, -.126869D-09 / 6,18,22,22, 0.407654D-08 / 7,18,22,22, -.880806D-08 / 8,18,22,22, -.121892D-07 / 9,18,22,22, -.676286D-08 / 10,18,22,22, 0.247603D-08 / 11,18,22,22, 0.126181D-07 / 12,18,22,22, -.189731D-08 / 13,18,22,22, 0.307198D-08 / 14,18,22,22, -.810892D-08 / 15,18,22,22, 0.575346D-08 / 16,18,22,22, -.294851D-08 / 17,18,22,22, 0.209319D-08 / 18,18,22,22, -.148014D-07 / 2,19,22,22, -.123052D-10 / 3,19,22,22, -.576819D-11 / 5,19,22,22, 0.684215D-11 / 6,19,22,22, -.163358D-10 / 7,19,22,22, -.233658D-10 / 8,19,22,22, -.825445D-11 / 9,19,22,22, -.115306D-10 / 10,19,22,22, 0.206465D-10 / 11,19,22,22, 0.630341D-10 / 12,19,22,22, 0.350380D-10 / 13,19,22,22, -.663857D-10 / 14,19,22,22, -.718834D-11 / 15,19,22,22, 0.749021D-11 / 16,19,22,22, -.131942D-10 / 17,19,22,22, 0.622737D-10 / 18,19,22,22, -.159157D-10 / 19,19,22,22, 0.396497D-10 / 1,20,22,22, -.756183D-09 / 2,20,22,22, 0.388447D-09 / 3,20,22,22, -.559512D-10 / 4,20,22,22, 0.408314D-09 / 5,20,22,22, -.414264D-10 / 6,20,22,22, -.882050D-09 / 7,20,22,22, 0.147835D-08 / 8,20,22,22, 0.190676D-08 / 9,20,22,22, 0.136929D-08 / 10,20,22,22, 0.191488D-09 / 11,20,22,22, -.153664D-08 / 13,20,22,22, -.285800D-09 / 14,20,22,22, 0.110683D-08 / 15,20,22,22, -.500451D-09 / 16,20,22,22, -.220566D-09 / 17,20,22,22, 0.361602D-09 / 18,20,22,22, 0.342240D-09 / 19,20,22,22, 0.264292D-09 / 20,20,22,22, 0.871563D-08 / 1,21,22,22, -.822436D-10 / 2,21,22,22, -.285307D-09 / 3,21,22,22, 0.133047D-09 / 4,21,22,22, -.243501D-09 / 5,21,22,22, -.162885D-09 / 6,21,22,22, -.185035D-08 / 7,21,22,22, 0.124081D-08 / 8,21,22,22, -.168643D-09 / 9,21,22,22, -.372705D-09 / 10,21,22,22, 0.717221D-09 / 11,21,22,22, 0.132914D-08 / 12,21,22,22, 0.320124D-09 / 13,21,22,22, 0.105884D-08 / 14,21,22,22, 0.117025D-10 / 15,21,22,22, -.322665D-09 / 16,21,22,22, -.106431D-08 / 17,21,22,22, 0.349399D-08 / 18,21,22,22, -.844222D-10 / 19,21,22,22, 0.136679D-08 / 20,21,22,22, 0.123503D-07 / 21,21,22,22, 0.346459D-07 / 1,22,22,22, -.451517D-10 / 2,22,22,22, 0.141185D-09 / 3,22,22,22, 0.464808D-10 / 4,22,22,22, 0.254739D-09 / 5,22,22,22, 0.955849D-10 / 6,22,22,22, 0.878622D-10 / 7,22,22,22, -.336242D-09 / 8,22,22,22, -.621213D-10 / 9,22,22,22, -.111198D-09 / 10,22,22,22, -.402370D-09 / 11,22,22,22, -.404999D-09 / 12,22,22,22, 0.850832D-10 / 13,22,22,22, 0.692938D-10 / 14,22,22,22, 0.217542D-09 / 15,22,22,22, -.648834D-09 / 16,22,22,22, 0.405969D-09 / 17,22,22,22, 0.537061D-09 / 18,22,22,22, 0.210941D-08 / 19,22,22,22, 0.708425D-09 / 20,22,22,22, -.101968D-07 / 21,22,22,22, 0.805094D-08 / 22,22,22,22, 0.192732D-07 / 1, 1,23,23, -.879089D-09 / 1, 2,23,23, 0.142314D-09 / 2, 2,23,23, -.315083D-09 / 1, 3,23,23, 0.314125D-09 / 2, 3,23,23, 0.587653D-10 / 3, 3,23,23, -.203419D-09 / 1, 4,23,23, 0.152066D-09 / 2, 4,23,23, -.539738D-09 / 3, 4,23,23, 0.837903D-11 / 4, 4,23,23, -.505885D-09 / 1, 5,23,23, -.777086D-11 / 2, 5,23,23, -.745972D-10 / 3, 5,23,23, 0.145127D-09 / 4, 5,23,23, -.222231D-09 / 5, 5,23,23, -.157637D-09 / 1, 6,23,23, -.231509D-08 / 2, 6,23,23, -.105253D-08 / 3, 6,23,23, -.642250D-10 / 4, 6,23,23, -.110618D-08 / 5, 6,23,23, -.146484D-09 / 6, 6,23,23, -.425019D-08 / 1, 7,23,23, 0.286608D-08 / 2, 7,23,23, 0.982231D-09 / 3, 7,23,23, 0.253160D-09 / 4, 7,23,23, 0.116187D-08 / 5, 7,23,23, 0.644068D-09 / 6, 7,23,23, 0.107769D-07 / 7, 7,23,23, -.813377D-08 / 1, 8,23,23, 0.960363D-09 / 2, 8,23,23, -.954613D-09 / 3, 8,23,23, 0.103671D-10 / 4, 8,23,23, -.649772D-09 / 5, 8,23,23, 0.674240D-09 / 6, 8,23,23, 0.154636D-08 / 7, 8,23,23, -.623957D-08 / 8, 8,23,23, -.510045D-08 / 1, 9,23,23, 0.498334D-09 / 2, 9,23,23, -.110160D-08 / 3, 9,23,23, 0.911740D-10 / 4, 9,23,23, -.122157D-08 / 5, 9,23,23, -.339431D-09 / 6, 9,23,23, -.200170D-08 / 7, 9,23,23, 0.186511D-08 / 8, 9,23,23, -.250298D-08 / 9, 9,23,23, -.151996D-08 / 1,10,23,23, -.163542D-09 / 2,10,23,23, 0.297514D-09 / 3,10,23,23, 0.224776D-09 / 4,10,23,23, 0.200742D-09 / 5,10,23,23, -.333598D-09 / 6,10,23,23, 0.573603D-09 / 7,10,23,23, 0.417802D-09 / 8,10,23,23, 0.207276D-08 / 9,10,23,23, 0.538675D-09 / 10,10,23,23, -.470286D-09 / 1,11,23,23, -.133110D-08 / 2,11,23,23, 0.193272D-08 / 3,11,23,23, 0.351732D-09 / 4,11,23,23, 0.204930D-08 / 5,11,23,23, 0.267516D-09 / 6,11,23,23, 0.369409D-08 / 7,11,23,23, -.334722D-08 / 8,11,23,23, 0.450484D-08 / 9,11,23,23, 0.477239D-08 / 10,11,23,23, -.135560D-08 / 11,11,23,23, -.447563D-08 / 1,12,23,23, 0.339915D-08 / 2,12,23,23, 0.408924D-09 / 3,12,23,23, -.144496D-08 / 4,12,23,23, 0.269451D-09 / 5,12,23,23, 0.122504D-09 / 6,12,23,23, 0.287960D-08 / 7,12,23,23, -.167658D-09 / 8,12,23,23, 0.631975D-08 / 9,12,23,23, 0.132334D-08 / 10,12,23,23, -.724229D-09 / 11,12,23,23, -.381507D-09 / 12,12,23,23, -.804450D-08 / 1,13,23,23, -.132846D-08 / 2,13,23,23, -.880859D-11 / 3,13,23,23, -.196617D-08 / 4,13,23,23, 0.103044D-08 / 5,13,23,23, 0.293974D-08 / 6,13,23,23, -.447905D-08 / 7,13,23,23, 0.612763D-09 / 8,13,23,23, -.710456D-08 / 9,13,23,23, 0.138161D-08 / 10,13,23,23, 0.390609D-08 / 11,13,23,23, 0.903399D-09 / 12,13,23,23, 0.178786D-08 / 13,13,23,23, -.168751D-07 / 1,14,23,23, 0.102359D-09 / 2,14,23,23, -.124606D-08 / 3,14,23,23, 0.902084D-09 / 4,14,23,23, -.178335D-08 / 5,14,23,23, -.154726D-09 / 6,14,23,23, -.897302D-09 / 7,14,23,23, 0.900467D-09 / 8,14,23,23, 0.147959D-08 / 9,14,23,23, -.954069D-09 / 10,14,23,23, -.130203D-09 / 11,14,23,23, 0.121375D-08 / 12,14,23,23, -.251100D-08 / 13,14,23,23, 0.413930D-08 / 14,14,23,23, -.898375D-08 / 1,15,23,23, -.130268D-08 / 2,15,23,23, 0.384439D-09 / 3,15,23,23, 0.485801D-09 / 4,15,23,23, 0.363126D-09 / 5,15,23,23, -.602112D-09 / 6,15,23,23, 0.116304D-09 / 7,15,23,23, 0.121363D-08 / 8,15,23,23, 0.298239D-08 / 9,15,23,23, 0.110464D-08 / 10,15,23,23, -.123480D-08 / 11,15,23,23, -.271697D-08 / 12,15,23,23, 0.211975D-08 / 13,15,23,23, 0.676069D-08 / 14,15,23,23, -.696223D-09 / 15,15,23,23, -.253437D-08 / 1,16,23,23, 0.343280D-08 / 2,16,23,23, -.229998D-09 / 3,16,23,23, -.246899D-08 / 4,16,23,23, 0.194768D-09 / 5,16,23,23, -.327267D-09 / 6,16,23,23, 0.305622D-09 / 7,16,23,23, 0.304617D-08 / 8,16,23,23, 0.230460D-08 / 9,16,23,23, -.140356D-08 / 10,16,23,23, -.211162D-10 / 11,16,23,23, 0.499350D-08 / 12,16,23,23, -.112996D-07 / 13,16,23,23, 0.111910D-08 / 14,16,23,23, 0.102861D-07 / 15,16,23,23, 0.571164D-09 / 16,16,23,23, -.131262D-07 / 1,17,23,23, -.152015D-08 / 2,17,23,23, -.756430D-09 / 3,17,23,23, -.288818D-09 / 4,17,23,23, -.519404D-09 / 5,17,23,23, -.425410D-09 / 6,17,23,23, -.436733D-08 / 7,17,23,23, 0.893062D-08 / 8,17,23,23, 0.262592D-08 / 9,17,23,23, -.134090D-08 / 10,17,23,23, -.108226D-08 / 11,17,23,23, 0.988101D-09 / 12,17,23,23, 0.595836D-09 / 13,17,23,23, -.190164D-09 / 14,17,23,23, -.171182D-08 / 15,17,23,23, 0.122416D-08 / 16,17,23,23, 0.335791D-09 / 17,17,23,23, -.159414D-07 / 1,18,23,23, 0.343925D-08 / 2,18,23,23, -.193530D-08 / 3,18,23,23, -.139318D-09 / 4,18,23,23, -.191559D-08 / 5,18,23,23, -.112995D-09 / 6,18,23,23, 0.268666D-08 / 7,18,23,23, -.535214D-08 / 8,18,23,23, -.771002D-08 / 9,18,23,23, -.421959D-08 / 10,18,23,23, 0.151413D-08 / 11,18,23,23, 0.799153D-08 / 12,18,23,23, -.114497D-08 / 13,18,23,23, 0.216935D-08 / 14,18,23,23, -.519125D-08 / 15,18,23,23, 0.385350D-08 / 16,18,23,23, -.167592D-08 / 17,18,23,23, -.175029D-08 / 18,18,23,23, -.118099D-07 / 2,19,23,23, -.235755D-10 / 5,19,23,23, 0.984638D-11 / 6,19,23,23, -.866729D-11 / 7,19,23,23, -.282328D-10 / 8,19,23,23, -.132577D-10 / 9,19,23,23, -.857481D-11 / 10,19,23,23, 0.180770D-10 / 11,19,23,23, 0.581159D-10 / 12,19,23,23, 0.285065D-10 / 13,19,23,23, -.743225D-10 / 14,19,23,23, -.168362D-10 / 15,19,23,23, 0.961799D-11 / 16,19,23,23, -.126603D-10 / 17,19,23,23, 0.757830D-10 / 18,19,23,23, -.577531D-11 / 19,19,23,23, 0.437091D-10 / 1,20,23,23, -.643969D-09 / 2,20,23,23, 0.324468D-09 / 3,20,23,23, -.727926D-10 / 4,20,23,23, 0.423208D-09 / 5,20,23,23, -.190588D-10 / 6,20,23,23, -.675037D-09 / 7,20,23,23, 0.107623D-08 / 8,20,23,23, 0.156354D-08 / 9,20,23,23, 0.131434D-08 / 10,20,23,23, 0.313156D-09 / 11,20,23,23, -.130928D-08 / 12,20,23,23, 0.596100D-10 / 13,20,23,23, -.369225D-09 / 14,20,23,23, 0.868217D-09 / 15,20,23,23, -.854818D-09 / 16,20,23,23, -.286733D-09 / 17,20,23,23, 0.722888D-09 / 18,20,23,23, -.114929D-08 / 19,20,23,23, 0.276150D-09 / 20,20,23,23, 0.137287D-07 / 1,21,23,23, -.170056D-09 / 2,21,23,23, -.357091D-09 / 3,21,23,23, 0.321569D-09 / 4,21,23,23, -.161928D-09 / 5,21,23,23, -.261179D-09 / 6,21,23,23, -.221166D-08 / 7,21,23,23, 0.131852D-08 / 8,21,23,23, -.363287D-09 / 9,21,23,23, -.550820D-09 / 10,21,23,23, 0.897697D-09 / 11,21,23,23, 0.183442D-08 / 12,21,23,23, 0.131996D-08 / 13,21,23,23, 0.217471D-08 / 14,21,23,23, 0.998604D-09 / 15,21,23,23, -.133871D-08 / 16,21,23,23, -.131912D-08 / 17,21,23,23, 0.645378D-08 / 18,21,23,23, 0.886324D-09 / 19,21,23,23, 0.120890D-08 / 20,21,23,23, 0.938099D-08 / 21,21,23,23, 0.596223D-07 / 1,22,23,23, -.443568D-10 / 2,22,23,23, 0.659530D-09 / 3,22,23,23, 0.761799D-10 / 4,22,23,23, 0.909688D-09 / 5,22,23,23, 0.285304D-09 / 6,22,23,23, 0.956861D-09 / 7,22,23,23, -.180359D-08 / 8,22,23,23, 0.174375D-09 / 9,22,23,23, 0.529437D-09 / 10,22,23,23, -.928278D-09 / 11,22,23,23, -.206225D-08 / 12,22,23,23, -.365717D-09 / 13,22,23,23, 0.313267D-09 / 14,22,23,23, 0.843711D-09 / 15,22,23,23, -.139390D-08 / 16,22,23,23, 0.956666D-09 / 17,22,23,23, 0.167253D-08 / 18,22,23,23, 0.485029D-08 / 19,22,23,23, 0.227087D-08 / 20,22,23,23, -.154375D-07 / 21,22,23,23, 0.197827D-07 / 22,22,23,23, 0.948021D-07 / 1,23,23,23, -.396772D-09 / 2,23,23,23, -.126746D-09 / 3,23,23,23, 0.587464D-10 / 4,23,23,23, -.603291D-10 / 5,23,23,23, -.412800D-10 / 6,23,23,23, -.722763D-09 / 7,23,23,23, 0.135895D-08 / 8,23,23,23, 0.349593D-09 / 9,23,23,23, -.466972D-09 / 10,23,23,23, -.284283D-09 / 11,23,23,23, 0.247600D-09 / 12,23,23,23, 0.805733D-09 / 13,23,23,23, -.196962D-09 / 14,23,23,23, -.646629D-10 / 15,23,23,23, -.675837D-09 / 16,23,23,23, 0.633434D-09 / 17,23,23,23, -.113466D-08 / 18,23,23,23, 0.103265D-08 / 19,23,23,23, -.761677D-09 / 20,23,23,23, -.103863D-07 / 21,23,23,23, -.111974D-07 / 22,23,23,23, 0.211571D-08 / 23,23,23,23, 0.144291D-07 / 1, 1,24,24, -.306939D-08 / 1, 2,24,24, 0.250865D-08 / 2, 2,24,24, -.194625D-08 / 1, 3,24,24, -.190960D-08 / 2, 3,24,24, 0.904256D-08 / 3, 3,24,24, -.121642D-07 / 1, 4,24,24, -.110195D-07 / 2, 4,24,24, 0.266983D-07 / 3, 4,24,24, -.673816D-07 / 4, 4,24,24, -.958489D-07 / 1, 5,24,24, -.304483D-08 / 2, 5,24,24, 0.394756D-08 / 3, 5,24,24, -.878853D-08 / 4, 5,24,24, -.264271D-07 / 5, 5,24,24, -.202954D-08 / 1, 6,24,24, 0.172535D-08 / 2, 6,24,24, -.101258D-08 / 3, 6,24,24, 0.146073D-08 / 4, 6,24,24, 0.550253D-08 / 5, 6,24,24, 0.113215D-08 / 6, 6,24,24, -.259959D-09 / 1, 7,24,24, -.113280D-08 / 2, 7,24,24, 0.816721D-09 / 3, 7,24,24, -.137462D-08 / 4, 7,24,24, -.480090D-08 / 5, 7,24,24, -.884618D-09 / 6, 7,24,24, 0.365957D-09 / 7, 7,24,24, -.157404D-09 / 1, 8,24,24, -.406222D-08 / 2, 8,24,24, 0.811022D-09 / 3, 8,24,24, 0.113794D-08 / 4, 8,24,24, -.805584D-09 / 5, 8,24,24, -.121637D-08 / 6, 8,24,24, 0.106699D-08 / 7, 8,24,24, -.692923D-09 / 8, 8,24,24, -.150600D-08 / 1, 9,24,24, -.132129D-07 / 2, 9,24,24, 0.171683D-08 / 3, 9,24,24, 0.638887D-08 / 4, 9,24,24, 0.471469D-08 / 5, 9,24,24, -.304625D-08 / 6, 9,24,24, 0.332141D-08 / 7, 9,24,24, -.202973D-08 / 8, 9,24,24, -.988738D-08 / 9, 9,24,24, -.166249D-07 / 1,10,24,24, -.152485D-08 / 2,10,24,24, 0.833179D-10 / 3,10,24,24, 0.110513D-08 / 4,10,24,24, 0.144088D-08 / 5,10,24,24, -.252456D-09 / 6,10,24,24, 0.375676D-09 / 7,10,24,24, -.237972D-09 / 8,10,24,24, -.118765D-08 / 9,10,24,24, -.422775D-08 / 10,10,24,24, -.372675D-09 / 1,11,24,24, 0.892924D-08 / 2,11,24,24, -.998797D-09 / 3,11,24,24, -.481313D-08 / 4,11,24,24, -.441245D-08 / 5,11,24,24, 0.193525D-08 / 6,11,24,24, -.227271D-08 / 7,11,24,24, 0.139006D-08 / 8,11,24,24, 0.679679D-08 / 9,11,24,24, 0.226213D-07 / 10,11,24,24, 0.264003D-08 / 11,11,24,24, -.779617D-08 / 1,12,24,24, -.161077D-07 / 2,12,24,24, 0.236605D-08 / 3,12,24,24, 0.701805D-08 / 4,12,24,24, 0.365551D-08 / 5,12,24,24, -.398094D-08 / 6,12,24,24, 0.408834D-08 / 7,12,24,24, -.246490D-08 / 8,12,24,24, -.119272D-07 / 9,12,24,24, -.399428D-07 / 10,12,24,24, -.475511D-08 / 11,12,24,24, 0.273951D-07 / 12,12,24,24, -.242263D-07 / 1,13,24,24, -.330488D-08 / 2,13,24,24, 0.937974D-09 / 3,13,24,24, 0.129338D-09 / 4,13,24,24, -.273044D-08 / 5,13,24,24, -.124071D-08 / 6,13,24,24, 0.858584D-09 / 7,13,24,24, -.498770D-09 / 8,13,24,24, -.224578D-08 / 9,13,24,24, -.763344D-08 / 10,13,24,24, -.961331D-09 / 11,13,24,24, 0.516321D-08 / 12,13,24,24, -.930703D-08 / 13,13,24,24, -.929933D-09 / 1,14,24,24, 0.898348D-08 / 2,14,24,24, -.121665D-08 / 3,14,24,24, -.424594D-08 / 4,14,24,24, -.293063D-08 / 5,14,24,24, 0.213063D-08 / 6,14,24,24, -.224345D-08 / 7,14,24,24, 0.130550D-08 / 8,14,24,24, 0.662059D-08 / 9,14,24,24, 0.222069D-07 / 10,14,24,24, 0.258281D-08 / 11,14,24,24, -.153288D-07 / 12,14,24,24, 0.270660D-07 / 13,14,24,24, 0.512846D-08 / 14,14,24,24, -.766305D-08 / 1,15,24,24, -.196339D-07 / 2,15,24,24, 0.374512D-08 / 3,15,24,24, 0.612503D-08 / 4,15,24,24, -.194322D-08 / 5,15,24,24, -.561762D-08 / 6,15,24,24, 0.495816D-08 / 7,15,24,24, -.295055D-08 / 8,15,24,24, -.140183D-07 / 9,15,24,24, -.469304D-07 / 10,15,24,24, -.545500D-08 / 11,15,24,24, 0.321598D-07 / 12,15,24,24, -.571332D-07 / 13,15,24,24, -.110203D-07 / 14,15,24,24, 0.320217D-07 / 15,15,24,24, -.340643D-07 / 1,16,24,24, 0.111067D-07 / 2,16,24,24, -.197803D-08 / 3,16,24,24, -.383227D-08 / 4,16,24,24, 0.171461D-09 / 5,16,24,24, 0.306534D-08 / 6,16,24,24, -.282838D-08 / 7,16,24,24, 0.175939D-08 / 8,16,24,24, 0.805012D-08 / 9,16,24,24, 0.266552D-07 / 10,16,24,24, 0.294036D-08 / 11,16,24,24, -.183441D-07 / 12,16,24,24, 0.324053D-07 / 13,16,24,24, 0.610803D-08 / 14,16,24,24, -.180433D-07 / 15,16,24,24, 0.389520D-07 / 16,16,24,24, -.113894D-07 / 1,17,24,24, -.127163D-08 / 2,17,24,24, 0.307974D-09 / 3,17,24,24, 0.199882D-09 / 4,17,24,24, -.639345D-09 / 5,17,24,24, -.417360D-09 / 6,17,24,24, 0.291982D-09 / 7,17,24,24, -.143680D-09 / 8,17,24,24, -.843062D-09 / 9,17,24,24, -.291406D-08 / 10,17,24,24, -.341957D-09 / 11,17,24,24, 0.200636D-08 / 12,17,24,24, -.359092D-08 / 13,17,24,24, -.719010D-09 / 14,17,24,24, 0.210148D-08 / 15,17,24,24, -.427966D-08 / 16,17,24,24, 0.245477D-08 / 17,17,24,24, -.160634D-09 / 1,18,24,24, -.781410D-10 / 2,18,24,24, -.129142D-09 / 3,18,24,24, 0.386310D-09 / 4,18,24,24, 0.965262D-09 / 5,18,24,24, 0.901448D-10 / 6,18,24,24, 0.708454D-10 / 7,18,24,24, -.912226D-10 / 8,18,24,24, -.231209D-09 / 9,18,24,24, -.366738D-09 / 10,18,24,24, 0.297740D-10 / 11,18,24,24, 0.342432D-09 / 12,18,24,24, -.379496D-09 / 13,18,24,24, -.659971D-10 / 14,18,24,24, 0.868932D-10 / 15,18,24,24, -.462360D-09 / 16,18,24,24, 0.900904D-10 / 17,18,24,24, 0.122233D-09 / 18,18,24,24, -.312785D-09 / 1,19,24,24, -.765167D-11 / 2,19,24,24, 0.368106D-10 / 3,19,24,24, -.154269D-10 / 4,19,24,24, -.276499D-10 / 9,19,24,24, -.116050D-10 / 11,19,24,24, 0.100383D-10 / 12,19,24,24, -.128342D-10 / 14,19,24,24, 0.749401D-11 / 15,19,24,24, -.158232D-10 / 16,19,24,24, 0.921755D-11 / 19,19,24,24, -.425053D-11 / 1,20,24,24, 0.958268D-11 / 2,20,24,24, -.811168D-10 / 3,20,24,24, 0.243554D-09 / 4,20,24,24, 0.628347D-09 / 5,20,24,24, 0.674666D-10 / 6,20,24,24, -.101893D-10 / 8,20,24,24, -.484940D-10 / 9,20,24,24, -.195388D-09 / 10,20,24,24, 0.113663D-10 / 11,20,24,24, 0.192670D-09 / 12,20,24,24, -.282124D-09 / 13,20,24,24, -.147220D-10 / 14,20,24,24, 0.163490D-09 / 15,20,24,24, -.247689D-09 / 16,20,24,24, 0.217710D-09 / 18,20,24,24, -.521345D-10 / 20,20,24,24, 0.170294D-09 / 1,21,24,24, -.326877D-10 / 2,21,24,24, -.668476D-10 / 3,21,24,24, 0.224083D-09 / 4,21,24,24, 0.556274D-09 / 5,21,24,24, 0.529518D-10 / 6,21,24,24, 0.628568D-11 / 7,21,24,24, -.688956D-11 / 8,21,24,24, -.470385D-10 / 9,21,24,24, -.185826D-09 / 10,21,24,24, -.532157D-10 / 11,21,24,24, 0.105845D-09 / 12,21,24,24, -.188489D-09 / 13,21,24,24, -.415337D-10 / 14,21,24,24, 0.134255D-09 / 15,21,24,24, -.247362D-09 / 16,21,24,24, 0.141050D-09 / 17,21,24,24, 0.297262D-10 / 20,21,24,24, -.407755D-10 / 21,21,24,24, 0.343955D-10 / 1,22,24,24, -.104744D-09 / 3,22,24,24, 0.731057D-10 / 4,22,24,24, 0.145066D-09 / 5,22,24,24, -.151575D-10 / 6,22,24,24, 0.319931D-10 / 8,22,24,24, -.734340D-10 / 9,22,24,24, -.584683D-10 / 10,22,24,24, 0.161351D-09 / 11,22,24,24, 0.189352D-09 / 12,22,24,24, -.248656D-09 / 13,22,24,24, -.214522D-10 / 14,22,24,24, 0.138688D-09 / 15,22,24,24, -.286818D-09 / 16,22,24,24, 0.170055D-09 / 17,22,24,24, -.216291D-10 / 18,22,24,24, 0.687772D-11 / 20,22,24,24, 0.337735D-10 / 21,22,24,24, -.951697D-10 / 22,22,24,24, 0.140073D-09 / 1,23,24,24, -.198850D-09 / 2,23,24,24, -.240558D-10 / 3,23,24,24, 0.213935D-09 / 4,23,24,24, 0.414062D-09 / 5,23,24,24, -.189918D-10 / 6,23,24,24, 0.360319D-10 / 7,23,24,24, 0.186662D-10 / 8,23,24,24, -.133305D-09 / 9,23,24,24, -.380664D-09 / 10,23,24,24, 0.971262D-10 / 11,23,24,24, 0.357326D-09 / 12,23,24,24, -.565522D-09 / 13,23,24,24, -.660214D-10 / 14,23,24,24, 0.337922D-09 / 15,23,24,24, -.681071D-09 / 16,23,24,24, 0.404976D-09 / 17,23,24,24, -.586085D-10 / 18,23,24,24, 0.108987D-10 / 20,23,24,24, 0.354663D-10 / 21,23,24,24, -.488301D-10 / 22,23,24,24, 0.188634D-09 / 23,23,24,24, 0.822542D-10 / 1,24,24,24, -.362852D-09 / 2,24,24,24, -.852382D-10 / 3,24,24,24, 0.643403D-09 / 4,24,24,24, 0.136476D-08 / 5,24,24,24, 0.359266D-09 / 6,24,24,24, -.666308D-10 / 7,24,24,24, 0.241002D-10 / 8,24,24,24, -.129057D-09 / 9,24,24,24, -.287193D-08 / 10,24,24,24, -.238466D-08 / 11,24,24,24, 0.949018D-09 / 12,24,24,24, -.301647D-08 / 13,24,24,24, -.100363D-08 / 14,24,24,24, 0.265914D-08 / 15,24,24,24, -.599308D-08 / 16,24,24,24, 0.333548D-08 / 17,24,24,24, -.279765D-09 / 18,24,24,24, -.149229D-09 / 19,24,24,24, -.372635D-10 / 20,24,24,24, -.404274D-10 / 21,24,24,24, 0.127827D-08 / 22,24,24,24, -.461065D-08 / 23,24,24,24, -.355037D-08 / 24,24,24,24, 0.895978D-07 / 0.122980D+06,0.139908D+07,0.145459D+07 / 2,25, 1, 0.197833D+00 / 3,25, 1, 0.744852D+00 / 3,25, 2, 0.726268D-01 / 4,25, 1, -.148989D+00 / 4,25, 2, -.316061D-01 / 4,25, 3, -.822280D-02 / 5,25, 1, -.341686D+00 / 5,25, 2, 0.292001D-02 / 5,25, 3, 0.163865D-01 / 5,25, 4, 0.172391D-01 / 6,25, 1, -.739903D-01 / 6,25, 2, -.650452D-01 / 6,25, 3, 0.356524D-01 / 6,25, 4, -.529937D-01 / 7,25, 1, -.119119D+00 / 7,25, 2, -.743722D-01 / 7,25, 3, -.651854D-01 / 7,25, 4, -.308941D-01 / 7,25, 5, 0.199079D-01 / 7,25, 6, 0.467894D-01 / 8,25, 1, 0.113361D+00 / 8,25, 2, -.254785D-01 / 8,25, 3, -.957084D-01 / 8,25, 4, -.567742D-02 / 8,25, 5, 0.480873D-01 / 8,25, 6, -.859165D-02 / 8,25, 7, 0.230685D-02 / 9,25, 1, -.184393D+00 / 9,25, 2, 0.155978D+00 / 9,25, 3, 0.199289D-01 / 9,25, 4, 0.403650D-01 / 9,25, 5, 0.554943D-02 / 9,25, 6, -.966842D-01 / 9,25, 7, -.296702D-01 / 9,25, 8, -.677606D-01 / 10,25, 1, -.192842D+00 / 10,25, 2, -.745563D-01 / 10,25, 3, 0.124086D-01 / 10,25, 4, -.695198D-01 / 10,25, 5, -.144681D-01 / 10,25, 6, 0.361435D-01 / 10,25, 7, -.172652D-01 / 10,25, 8, -.477669D-02 / 10,25, 9, 0.126081D-01 / 11,25, 1, -.100732D+00 / 11,25, 2, 0.582125D-01 / 11,25, 3, -.606638D-01 / 11,25, 4, 0.170683D+00 / 11,25, 5, -.126178D-01 / 11,25, 6, 0.915565D-01 / 11,25, 7, 0.123228D+00 / 11,25, 8, -.604691D-01 / 11,25, 9, -.307729D+00 / 11,25,10, 0.113441D+00 / 12,25, 1, 0.564245D-01 / 12,25, 2, -.283535D-01 / 12,25, 3, -.131960D+00 / 12,25, 4, -.810290D-01 / 12,25, 5, 0.113725D-01 / 12,25, 6, 0.656203D-01 / 12,25, 7, 0.331241D-01 / 12,25, 8, -.140804D-01 / 12,25, 9, -.383125D-01 / 12,25,10, 0.378208D-01 / 12,25,11, -.641001D-01 / 13,25, 1, -.111260D+00 / 13,25, 2, 0.233743D-01 / 13,25, 3, 0.587617D-01 / 13,25, 4, -.184035D-01 / 13,25, 5, -.366555D-01 / 13,25, 6, 0.485791D-01 / 13,25, 7, -.603864D-01 / 13,25, 8, -.242201D-01 / 13,25, 9, -.498195D-01 / 13,25,10, 0.616941D-02 / 13,25,11, -.518651D-01 / 13,25,12, -.948421D-02 / 14,25, 1, -.473376D-01 / 14,25, 2, 0.473380D-02 / 14,25, 3, 0.208392D-01 / 14,25, 4, 0.623049D-01 / 14,25, 5, 0.605155D-01 / 14,25, 6, -.835888D-01 / 14,25, 7, -.808411D-01 / 14,25, 8, -.198636D-01 / 14,25, 9, 0.223199D+00 / 14,25,10, -.871089D-01 / 14,25,11, 0.167918D+00 / 14,25,12, -.233947D-01 / 14,25,13, 0.984723D-02 / 15,25, 1, 0.470948D-01 / 15,25, 2, 0.385471D-01 / 15,25, 3, 0.119657D+00 / 15,25, 4, -.178016D+00 / 15,25, 5, -.118382D+00 / 15,25, 6, 0.340842D-01 / 15,25, 7, 0.680117D-02 / 15,25, 8, 0.206130D-01 / 15,25, 9, -.115220D+00 / 15,25,10, -.310063D-01 / 15,25,11, -.999453D-01 / 15,25,12, 0.147713D-01 / 15,25,13, -.430944D-01 / 15,25,14, -.688958D-02 / 16,25, 1, -.104432D+00 / 16,25, 2, -.362030D-01 / 16,25, 3, -.503643D-01 / 16,25, 4, 0.876077D-01 / 16,25, 5, 0.623181D-01 / 16,25, 6, -.116311D-01 / 16,25, 7, -.371581D-01 / 16,25, 8, -.602718D-01 / 16,25, 9, 0.424070D-01 / 16,25,10, 0.188158D-01 / 16,25,11, 0.108338D+00 / 16,25,12, -.236216D-01 / 16,25,13, 0.430353D-01 / 16,25,14, -.374193D-01 / 16,25,15, 0.487666D-01 / 17,25, 1, -.263841D-02 / 17,25, 2, -.230032D-02 / 17,25, 3, 0.607470D-02 / 17,25, 4, -.130408D-01 / 17,25, 5, -.541764D-02 / 17,25, 6, 0.684190D-02 / 17,25, 7, -.179577D-01 / 17,25, 8, -.281191D-01 / 17,25, 9, -.335288D-02 / 17,25,10, 0.156267D-02 / 17,25,11, -.191164D-01 / 17,25,12, 0.313208D-01 / 17,25,13, -.263564D-01 / 17,25,14, 0.786749D-01 / 17,25,15, 0.124123D-01 / 17,25,16, -.491055D-02 / 18,25, 1, -.312639D-01 / 18,25, 2, -.215944D-02 / 18,25, 3, 0.251397D-02 / 18,25, 4, -.241736D-02 / 18,25, 5, 0.169025D-02 / 18,25, 6, 0.166674D-01 / 18,25, 7, -.397501D-01 / 18,25, 8, -.455563D-01 / 18,25, 9, -.374660D-02 / 18,25,11, 0.278201D-02 / 18,25,12, 0.470928D-01 / 18,25,13, 0.540169D-02 / 18,25,14, -.570824D-01 / 18,25,15, -.204543D-01 / 18,25,16, 0.128764D-01 / 18,25,17, 0.249418D-02 / 19,25, 1, -.892651D-01 / 19,25, 2, 0.835279D+00 / 19,25, 3, -.239991D+00 / 19,25, 4, 0.146756D+00 / 19,25, 5, -.356263D-01 / 19,25, 6, 0.142392D+00 / 19,25, 7, -.487383D-01 / 19,25, 8, 0.225486D+00 / 19,25, 9, -.526878D-01 / 19,25,10, 0.130183D-01 / 19,25,11, 0.160374D+00 / 19,25,12, 0.110408D+00 / 19,25,13, -.498790D-01 / 19,25,14, 0.124085D-01 / 19,25,15, 0.109982D-02 / 19,25,16, 0.433538D-02 / 19,25,17, -.253499D-01 / 19,25,18, -.161632D-02 / 20,25, 1, 0.152393D+00 / 20,25, 2, -.897282D-01 / 20,25, 3, 0.918520D-02 / 20,25, 4, -.818491D-01 / 20,25, 5, -.516623D-02 / 20,25, 6, 0.173797D+00 / 20,25, 7, -.320906D+00 / 20,25, 8, -.404445D+00 / 20,25, 9, -.231302D+00 / 20,25,10, 0.273214D-01 / 20,25,11, 0.316269D+00 / 20,25,13, 0.778762D-01 / 20,25,14, -.309264D+00 / 20,25,15, 0.826072D-01 / 20,25,16, -.151254D+00 / 20,25,17, -.191829D+00 / 20,25,18, 0.490123D+00 / 20,25,19, -.192275D-02 / 21,25, 1, -.648163D-01 / 21,25, 2, -.917833D-01 / 21,25, 3, 0.146083D-01 / 21,25, 4, -.114815D+00 / 21,25, 5, -.261257D-01 / 21,25, 6, -.456975D+00 / 21,25, 7, 0.544911D+00 / 21,25, 8, 0.820909D-01 / 21,25, 9, -.179678D+00 / 21,25,10, 0.438924D-01 / 21,25,11, 0.342112D+00 / 21,25,12, 0.451348D-01 / 21,25,13, 0.259632D-01 / 21,25,14, -.315529D+00 / 21,25,15, -.343075D-01 / 21,25,16, -.250150D-02 / 21,25,17, 0.283013D+00 / 21,25,18, -.379191D-01 / 21,25,19, -.334406D-02 / 21,25,20, 0.711910D-02 / 22,25, 1, -.991199D-01 / 22,25, 2, 0.311744D-02 / 22,25, 3, -.756981D-02 / 22,25, 4, 0.601110D-02 / 22,25, 5, -.146794D-01 / 22,25, 6, -.184354D+00 / 22,25, 7, 0.371114D+00 / 22,25, 8, 0.233923D+00 / 22,25, 9, 0.407446D-01 / 22,25,10, -.631051D-01 / 22,25,11, -.104066D+00 / 22,25,12, 0.223587D-02 / 22,25,13, -.261725D-01 / 22,25,14, 0.534898D-01 / 22,25,15, -.575801D-01 / 22,25,16, -.156001D-01 / 22,25,17, -.735356D+00 / 22,25,18, 0.427943D+00 / 22,25,19, -.136468D-02 / 22,25,20, -.312460D-01 / 22,25,21, -.247638D-01 / 23,25, 1, -.481774D-01 / 23,25, 2, 0.593239D-01 / 23,25, 3, -.569917D-02 / 23,25, 4, 0.369492D-01 / 23,25, 5, 0.622839D-02 / 23,25, 6, -.311013D-01 / 23,25, 7, 0.310568D-01 / 23,25, 8, 0.128891D+00 / 23,25, 9, 0.880001D-01 / 23,25,10, -.862134D-02 / 23,25,11, -.142678D+00 / 23,25,12, -.130139D-01 / 23,25,13, -.966023D-01 / 23,25,14, 0.169725D+00 / 23,25,15, -.118151D+00 / 23,25,16, -.981191D-01 / 23,25,17, 0.566213D+00 / 23,25,18, 0.730708D+00 / 23,25,19, 0.186350D-02 / 23,25,20, -.271270D-01 / 23,25,21, 0.299456D-01 / 23,25,22, 0.981488D-02 / 24,25, 1, 0.106265D+00 / 24,25, 2, -.122428D+00 / 24,25, 3, 0.264310D+00 / 24,25, 4, 0.810234D+00 / 24,25, 5, 0.127948D+00 / 24,25, 6, -.397985D-01 / 24,25, 7, 0.326621D-01 / 24,25, 8, 0.526852D-01 / 24,25, 9, 0.131246D+00 / 24,25,10, 0.903655D-02 / 24,25,11, -.904789D-01 / 24,25,12, 0.169727D+00 / 24,25,13, 0.466070D-01 / 24,25,14, -.885620D-01 / 24,25,15, 0.231979D+00 / 24,25,16, -.128299D+00 / 24,25,17, 0.120554D-01 / 24,25,18, 0.105299D-01 / 24,25,20, -.563750D-02 / 24,25,21, -.256030D-02 / 24,25,22, 0.254598D-02 / 24,25,23, 0.214292D-02 / 2,25, 1, 0.142553D+00 / 3,25, 1, 0.337149D+00 / 3,25, 2, -.553366D-01 / 4,25, 1, -.980353D-02 / 4,25, 2, 0.262033D-01 / 4,25, 3, 0.190059D-01 / 5,25, 1, -.670878D-01 / 5,25, 2, -.551021D-01 / 5,25, 3, -.639081D-02 / 5,25, 4, -.650854D-01 / 6,25, 1, 0.423419D+00 / 6,25, 2, 0.280771D+00 / 6,25, 3, -.115806D+00 / 6,25, 4, 0.138739D+00 / 6,25, 5, 0.447673D-02 / 7,25, 1, 0.380770D+00 / 7,25, 2, 0.228009D-01 / 7,25, 3, -.197497D-01 / 7,25, 4, 0.402311D-01 / 7,25, 5, -.184245D-01 / 7,25, 6, -.723341D-01 / 8,25, 1, -.169435D+00 / 8,25, 2, 0.258830D+00 / 8,25, 3, -.998484D-01 / 8,25, 4, -.189211D-01 / 8,25, 5, -.531996D-01 / 8,25, 6, 0.273926D-02 / 8,25, 7, -.104131D+00 / 9,25, 1, 0.344686D+00 / 9,25, 3, -.605323D-01 / 9,25, 4, -.153049D+00 / 9,25, 5, -.288845D-01 / 9,25, 6, 0.517837D-01 / 9,25, 7, 0.157262D+00 / 9,25, 8, 0.187593D-01 / 10,25, 1, 0.483775D+00 / 10,25, 2, -.104639D+00 / 10,25, 3, -.199077D-01 / 10,25, 4, -.167757D+00 / 10,25, 5, -.155389D-01 / 10,25, 6, -.289613D-01 / 10,25, 7, 0.181561D-01 / 10,25, 8, 0.129121D+00 / 10,25, 9, 0.111889D+00 / 11,25, 1, 0.159804D+00 / 11,25, 2, 0.185270D+00 / 11,25, 3, -.311703D-01 / 11,25, 4, 0.152054D+00 / 11,25, 5, -.151841D-01 / 11,25, 6, -.142298D+00 / 11,25, 7, -.111418D+00 / 11,25, 8, 0.729217D-01 / 11,25, 9, -.384888D-01 / 11,25,10, 0.214175D+00 / 12,25, 1, -.530958D-01 / 12,25, 2, 0.135087D+00 / 12,25, 3, -.134882D+00 / 12,25, 4, -.133819D+00 / 12,25, 5, -.670423D-01 / 12,25, 6, -.290000D-01 / 12,25, 7, -.158948D+00 / 12,25, 8, -.561705D-02 / 12,25, 9, -.317405D-01 / 12,25,10, 0.205635D-01 / 12,25,11, -.401157D-01 / 13,25, 1, 0.947852D-01 / 13,25, 2, -.410453D-01 / 13,25, 3, 0.408872D-01 / 13,25, 4, -.374206D-01 / 13,25, 5, 0.373924D-01 / 13,25, 6, 0.286185D+00 / 13,25, 7, -.350742D+00 / 13,25, 8, -.981754D-01 / 13,25, 9, 0.106932D+00 / 13,25,10, 0.776617D-01 / 13,25,11, -.133861D+00 / 13,25,12, -.565454D-01 / 14,25, 1, 0.406287D-01 / 14,25, 2, -.323865D-01 / 14,25, 3, -.243075D-01 / 14,25, 4, 0.145608D+00 / 14,25, 5, -.715214D-01 / 14,25, 6, 0.165022D+00 / 14,25, 7, 0.126652D-01 / 14,25, 8, -.848614D-01 / 14,25, 9, 0.230309D-01 / 14,25,10, -.255198D+00 / 14,25,11, -.537418D-01 / 14,25,12, -.102701D-01 / 14,25,13, -.148020D+00 / 15,25, 1, -.128958D-01 / 15,25, 2, 0.178507D-01 / 15,25, 3, -.163151D-01 / 15,25, 4, -.247341D+00 / 15,25, 5, -.111382D+00 / 15,25, 6, 0.546913D-01 / 15,25, 7, 0.126598D-01 / 15,25, 8, -.120774D+00 / 15,25, 9, 0.521589D-02 / 15,25,10, 0.234049D+00 / 15,25,11, 0.177381D+00 / 15,25,12, -.456480D-01 / 15,25,13, 0.275636D-01 / 15,25,14, -.157542D+00 / 16,25, 1, 0.140204D+00 / 16,25, 2, -.634353D-01 / 16,25, 3, 0.122053D-01 / 16,25, 4, 0.809164D-01 / 16,25, 5, 0.448393D-01 / 16,25, 6, 0.246930D-01 / 16,25, 7, -.132942D+00 / 16,25, 8, -.186032D+00 / 16,25, 9, -.205505D+00 / 16,25,10, -.901850D-01 / 16,25,11, 0.226484D+00 / 16,25,12, -.334035D-01 / 16,25,13, 0.709900D-01 / 16,25,14, -.186947D+00 / 16,25,15, 0.134152D+00 / 17,25, 1, -.271575D-01 / 17,25, 3, 0.395758D-02 / 17,25, 4, -.990551D-02 / 17,25, 6, -.861825D-01 / 17,25, 7, 0.255282D-01 / 17,25, 8, -.219817D+00 / 17,25, 9, -.102744D+00 / 17,25,10, 0.605819D-01 / 17,25,11, 0.166674D+00 / 17,25,12, 0.306789D+00 / 17,25,13, -.146070D+00 / 17,25,14, 0.341962D+00 / 17,25,15, 0.106388D+00 / 17,25,16, -.272393D-01 / 18,25, 1, -.687109D-01 / 18,25, 2, -.196057D-01 / 18,25, 3, 0.648515D-02 / 18,25, 4, 0.842652D-02 / 18,25, 5, 0.729023D-02 / 18,25, 6, 0.240489D-01 / 18,25, 7, -.866145D-01 / 18,25, 8, -.138532D+00 / 18,25, 9, 0.400862D-01 / 18,25,10, 0.653296D-02 / 18,25,11, -.820487D-01 / 18,25,12, 0.342269D+00 / 18,25,13, -.576646D-01 / 18,25,14, -.230314D+00 / 18,25,15, -.345978D+00 / 18,25,16, 0.106963D+00 / 18,25,17, -.984320D-02 / 19,25, 1, 0.960329D-01 / 19,25, 2, 0.334433D+00 / 19,25, 3, -.108996D-01 / 19,25, 4, 0.399558D-01 / 19,25, 5, -.186844D-01 / 19,25, 6, -.332488D+00 / 19,25, 7, 0.124346D+00 / 19,25, 8, -.567518D+00 / 19,25, 9, 0.100253D+00 / 19,25,10, -.294310D-01 / 19,25,11, -.331093D+00 / 19,25,12, -.214075D+00 / 19,25,13, 0.148117D+00 / 19,25,14, -.138987D-01 / 19,25,15, 0.359018D-02 / 19,25,16, -.831382D-02 / 19,25,17, 0.372592D-02 / 19,25,18, -.115084D-02 / 20,25, 1, -.121545D+00 / 20,25, 2, -.130837D-01 / 20,25, 3, -.297571D-01 / 20,25, 4, 0.445849D-01 / 20,25, 5, 0.110461D-01 / 20,25, 6, 0.427440D-01 / 20,25, 7, -.362976D-01 / 20,25, 8, -.270451D-01 / 20,25, 9, 0.128748D+00 / 20,25,10, -.120245D-01 / 20,25,11, -.171204D+00 / 20,25,12, 0.242489D+00 / 20,25,13, -.714023D-01 / 20,25,14, -.314370D+00 / 20,25,15, -.579153D+00 / 20,25,16, -.217654D+00 / 20,25,17, -.135657D-01 / 20,25,18, -.949303D-01 / 20,25,19, -.320134D-02 / 21,25, 1, 0.677130D-01 / 21,25, 2, 0.263807D-01 / 21,25, 3, -.129882D-01 / 21,25, 4, 0.116433D-01 / 21,25, 5, 0.189573D-01 / 21,25, 6, 0.129984D+00 / 21,25, 7, -.750942D-01 / 21,25, 8, 0.275299D+00 / 21,25, 9, 0.116020D+00 / 21,25,10, -.311197D-01 / 21,25,11, -.165935D+00 / 21,25,12, -.524783D+00 / 21,25,13, 0.233411D-01 / 21,25,14, -.468314D+00 / 21,25,15, 0.585597D-01 / 21,25,16, 0.107476D+00 / 21,25,17, 0.168263D-01 / 21,25,18, 0.268777D-01 / 21,25,19, 0.156835D-02 / 21,25,20, 0.274009D-02 / 22,25, 1, 0.881727D-01 / 22,25, 2, -.820236D-02 / 22,25, 3, -.379358D-01 / 22,25, 4, -.107333D-01 / 22,25, 5, -.376394D-01 / 22,25, 6, 0.656009D-01 / 22,25, 7, 0.471125D-01 / 22,25, 8, 0.109039D+00 / 22,25, 9, -.404645D-01 / 22,25,10, -.457027D-01 / 22,25,11, 0.109987D+00 / 22,25,12, -.239337D+00 / 22,25,13, 0.368109D+00 / 22,25,14, 0.204728D+00 / 22,25,15, -.697422D-01 / 22,25,16, -.628829D+00 / 22,25,17, 0.381129D-01 / 22,25,18, -.114786D+00 / 22,25,19, 0.310694D-02 / 22,25,20, 0.645865D-02 / 23,25, 1, 0.360873D-01 / 23,25, 2, -.110741D-01 / 23,25, 3, -.806413D-01 / 23,25, 4, 0.102861D-01 / 23,25, 5, 0.576692D-01 / 23,25, 6, -.579092D-01 / 23,25, 7, 0.268701D-01 / 23,25, 8, -.943212D-01 / 23,25, 9, 0.283136D-01 / 23,25,10, 0.794099D-01 / 23,25,11, 0.657192D-01 / 23,25,12, -.217987D+00 / 23,25,13, -.681161D+00 / 23,25,14, 0.177195D-01 / 23,25,15, 0.115091D+00 / 23,25,16, -.346151D+00 / 23,25,17, -.616835D-01 / 23,25,18, -.110915D+00 / 23,25,19, -.521715D-02 / 23,25,20, 0.877317D-02 / 23,25,21, -.603499D-02 / 23,25,22, -.397624D-02 / 24,25, 1, -.115567D+00 / 24,25, 2, -.109146D-01 / 24,25, 3, 0.132461D+00 / 24,25, 4, 0.244006D+00 / 24,25, 5, -.398469D-02 / 24,25, 6, 0.270850D-01 / 24,25, 7, -.129543D-01 / 24,25, 8, -.978406D-01 / 24,25, 9, -.333903D+00 / 24,25,10, -.336838D-01 / 24,25,11, 0.236615D+00 / 24,25,12, -.413226D+00 / 24,25,13, -.769164D-01 / 24,25,14, 0.236737D+00 / 24,25,15, -.486594D+00 / 24,25,16, 0.262026D+00 / 24,25,17, -.301457D-01 / 24,25,18, -.718020D-02 / 24,25,21, -.256645D-02 / 24,25,22, -.601095D-02 / 24,25,23, -.896430D-02 / 2,25, 1, -.131996D+00 / 3,25, 1, 0.823392D-01 / 3,25, 2, 0.550174D-01 / 4,25, 1, 0.106827D+00 / 4,25, 2, -.395312D-01 / 4,25, 3, -.569726D-01 / 5,25, 1, 0.191887D-01 / 5,25, 2, 0.194387D-02 / 5,25, 3, 0.593967D-01 / 5,25, 4, -.382158D-01 / 6,25, 1, 0.101934D+00 / 6,25, 2, -.203727D+00 / 6,25, 3, 0.532363D+00 / 6,25, 4, -.166443D+00 / 6,25, 5, -.673087D-01 / 7,25, 1, -.101834D+00 / 7,25, 2, 0.243674D+00 / 7,25, 3, 0.381109D+00 / 7,25, 4, -.855204D-01 / 7,25, 5, -.522515D-01 / 7,25, 6, -.395758D-01 / 8,25, 1, -.952027D-01 / 8,25, 2, -.639994D+00 / 8,25, 3, -.101654D+00 / 8,25, 4, -.135209D+00 / 8,25, 5, -.334845D-02 / 8,25, 6, -.155721D+00 / 8,25, 7, 0.184148D+00 / 9,25, 1, -.400961D-02 / 9,25, 2, 0.264887D+00 / 9,25, 3, 0.308402D+00 / 9,25, 4, -.431688D+00 / 9,25, 5, -.977233D-01 / 9,25, 6, -.210421D+00 / 9,25, 7, -.243845D+00 / 9,25, 8, 0.120077D+00 / 10,25, 1, 0.201925D-01 / 10,25, 2, 0.422100D-01 / 10,25, 3, 0.299456D+00 / 10,25, 4, -.621215D-01 / 10,25, 5, -.480281D+00 / 10,25, 6, 0.413586D+00 / 10,25, 7, 0.292796D+00 / 10,25, 8, -.505284D-01 / 10,25, 9, -.460468D+00 / 11,25, 1, 0.403414D-01 / 11,25, 2, -.259809D+00 / 11,25, 3, 0.364551D+00 / 11,25, 4, 0.114477D+00 / 11,25, 5, 0.312306D-01 / 11,25, 6, -.229832D+00 / 11,25, 7, -.119533D+00 / 11,25, 8, 0.116603D+00 / 11,25, 9, 0.204446D-01 / 11,25,10, 0.361013D+00 / 12,25, 1, 0.861279D-01 / 12,25, 2, -.168256D+00 / 12,25, 3, -.145465D+00 / 12,25, 4, -.368632D+00 / 12,25, 5, 0.581623D-02 / 12,25, 6, 0.341448D+00 / 12,25, 7, -.491543D+00 / 12,25, 8, -.243894D+00 / 12,25, 9, 0.118823D-01 / 12,25,10, -.684038D-01 / 12,25,11, -.294889D-01 / 13,25, 1, -.135064D-01 / 13,25, 2, 0.132012D+00 / 13,25, 3, -.747382D-02 / 13,25, 4, -.904168D-01 / 13,25, 5, -.299283D-01 / 13,25, 6, 0.385505D-02 / 13,25, 7, 0.227927D+00 / 13,25, 8, 0.130702D-01 / 13,25, 9, -.671561D-01 / 13,25,10, 0.100779D+00 / 13,25,11, 0.463156D-01 / 13,25,12, -.906034D-02 / 14,25, 1, -.474849D-01 / 14,25, 2, 0.449915D-01 / 14,25, 3, 0.103262D+00 / 14,25, 4, 0.300377D+00 / 14,25, 5, 0.286648D-01 / 14,25, 6, 0.196298D+00 / 14,25, 7, -.106254D+00 / 14,25, 8, 0.243346D+00 / 14,25, 9, 0.236951D+00 / 14,25,10, 0.276173D-02 / 14,25,11, -.431019D+00 / 14,25,12, -.575381D-01 / 14,25,13, 0.413549D-01 / 15,25, 1, -.965163D-01 / 15,25, 2, 0.103001D+00 / 15,25, 3, -.223891D+00 / 15,25, 4, -.387034D+00 / 15,25, 5, -.435836D-01 / 15,25, 6, -.110242D+00 / 15,25, 7, 0.200705D+00 / 15,25, 8, 0.238300D+00 / 15,25, 9, 0.192954D+00 / 15,25,10, -.953495D-01 / 15,25,11, -.121417D+00 / 15,25,12, -.718215D-01 / 15,25,13, -.113331D+00 / 15,25,14, 0.200871D+00 / 16,25, 1, 0.456852D-01 / 16,25, 2, -.404693D-01 / 16,25, 3, 0.154946D+00 / 16,25, 4, 0.224838D+00 / 16,25, 5, -.215992D-01 / 16,25, 6, 0.495932D-01 / 16,25, 7, -.105820D+00 / 16,25, 8, -.113195D+00 / 16,25, 9, 0.656557D-01 / 16,25,10, 0.136323D+00 / 16,25,11, 0.109948D+00 / 16,25,12, 0.456772D-02 / 16,25,13, -.282040D-01 / 16,25,14, -.950932D-01 / 16,25,15, -.370489D-01 / 17,25, 1, -.203110D-02 / 17,25, 2, 0.274956D-02 / 17,25, 3, 0.125600D-01 / 17,25, 4, -.401210D-01 / 17,25, 5, -.560936D-01 / 17,25, 6, 0.250620D-01 / 17,25, 7, 0.594338D-01 / 17,25, 8, 0.359674D-01 / 17,25, 9, -.215212D-02 / 17,25,10, -.120919D+00 / 17,25,11, 0.953613D-01 / 17,25,12, 0.130776D+00 / 17,25,13, 0.623863D+00 / 17,25,14, 0.200367D+00 / 17,25,15, -.238052D+00 / 17,25,16, -.315926D+00 / 18,25, 1, -.231306D-02 / 18,25, 2, 0.242822D-01 / 18,25, 3, 0.111106D+00 / 18,25, 4, -.428498D-01 / 18,25, 5, -.476276D-01 / 18,25, 6, 0.107647D-02 / 18,25, 7, -.197462D-01 / 18,25, 8, 0.418064D-01 / 18,25, 9, -.542675D-01 / 18,25,10, 0.173229D-02 / 18,25,11, -.147047D-01 / 18,25,12, 0.124517D+00 / 18,25,13, 0.371754D+00 / 18,25,14, 0.272059D-01 / 18,25,15, 0.235620D+00 / 18,25,16, 0.635655D+00 / 18,25,17, 0.803282D-01 / 19,25, 1, 0.545111D-01 / 19,25, 2, 0.166695D+00 / 19,25, 4, 0.186021D-01 / 19,25, 5, -.984650D-02 / 19,25, 6, -.186686D+00 / 19,25, 7, 0.720252D-01 / 19,25, 8, -.315051D+00 / 19,25, 9, 0.580708D-01 / 19,25,10, -.179635D-01 / 19,25,11, -.187634D+00 / 19,25,12, -.124289D+00 / 19,25,13, 0.839702D-01 / 19,25,14, -.125676D-01 / 19,25,15, 0.115449D-02 / 19,25,16, -.398174D-02 / 19,25,18, -.306175D-02 / 20,25, 1, -.482673D-01 / 20,25, 2, -.203867D-01 / 20,25, 3, -.500517D-01 / 20,25, 4, 0.272012D-01 / 20,25, 5, 0.161731D-01 / 20,25, 6, 0.363567D-01 / 20,25, 7, -.284117D-01 / 20,25, 8, -.411711D-01 / 20,25, 9, 0.728190D-01 / 20,25,10, -.608258D-02 / 20,25,11, -.564385D-01 / 20,25,12, 0.782197D-01 / 20,25,13, -.104366D+00 / 20,25,14, -.185668D+00 / 20,25,15, -.404530D+00 / 20,25,16, -.374278D+00 / 20,25,17, -.420674D-01 / 20,25,18, -.325111D-01 / 20,25,19, -.228918D-02 / 21,25, 1, -.357352D-02 / 21,25, 2, -.463969D-02 / 21,25, 3, 0.241334D-01 / 21,25, 4, -.116918D-01 / 21,25, 5, -.462093D-01 / 21,25, 6, 0.178522D-01 / 21,25, 7, 0.261957D-01 / 21,25, 8, -.494013D-02 / 21,25, 9, -.605209D-01 / 21,25,10, -.497877D-01 / 21,25,11, 0.616152D-01 / 21,25,12, 0.170084D+00 / 21,25,13, 0.457737D+00 / 21,25,14, 0.245815D+00 / 21,25,15, -.925199D-01 / 21,25,16, -.130640D+00 / 21,25,17, -.536336D-01 / 21,25,18, -.236523D-01 / 21,25,19, 0.131105D-02 / 21,25,20, 0.129378D-02 / 22,25, 1, -.160830D-01 / 22,25, 2, -.123579D-02 / 22,25, 3, 0.347758D-01 / 22,25, 4, -.929094D-02 / 22,25, 5, -.169401D-01 / 22,25, 6, 0.677568D-01 / 22,25, 7, -.479793D-01 / 22,25, 8, 0.111810D+00 / 22,25, 9, 0.380500D-01 / 22,25,10, -.415584D-01 / 22,25,11, -.103686D+00 / 22,25,12, -.209170D-01 / 22,25,13, 0.288697D+00 / 22,25,14, -.328577D+00 / 22,25,15, -.128789D+00 / 22,25,16, 0.249532D+00 / 22,25,17, 0.194320D-01 / 22,25,18, 0.150266D-02 / 22,25,19, 0.165099D-02 / 23,25, 1, -.803697D-01 / 23,25, 2, -.310650D-02 / 23,25, 3, 0.199296D-01 / 23,25, 4, 0.499166D-02 / 23,25, 5, 0.879106D-02 / 23,25, 6, -.303483D-01 / 23,25, 7, -.660947D-01 / 23,25, 8, -.207706D+00 / 23,25, 9, -.109613D-01 / 23,25,10, 0.316909D-01 / 23,25,11, -.169146D-01 / 23,25,12, 0.401522D+00 / 23,25,13, -.150318D+00 / 23,25,14, 0.512553D-01 / 23,25,15, -.985792D-01 / 23,25,16, 0.235115D+00 / 23,25,17, 0.125521D-02 / 23,25,19, -.283408D-02 / 24,25, 1, 0.313966D-01 / 24,25, 2, 0.375725D-01 / 24,25, 3, -.129434D+00 / 24,25, 4, -.327844D+00 / 24,25, 5, -.337410D-01 / 24,25, 6, -.264988D-02 / 24,25, 7, 0.128939D-02 / 24,25, 8, 0.370590D-01 / 24,25, 9, 0.130892D+00 / 24,25,10, 0.154636D-01 / 24,25,11, -.981591D-01 / 24,25,12, 0.162767D+00 / 24,25,13, 0.244266D-01 / 24,25,14, -.938409D-01 / 24,25,15, 0.180309D+00 / 24,25,16, -.992519D-01 / 24,25,17, 0.117444D-01 / 24,25,18, 0.382125D-02 / 24,25,20, 0.237487D-02 / 24,25,21, 0.189194D-02 / 24,25,22, 0.290709D-02 / 24,25,23, 0.449003D-02 / ***************** cut here for POLYMODE input ***************** ================================================== Inertia Moments Derivatives w.r.t. Normal Modes ================================================== Units: amu^1/2.Ang Ixx Ixy Iyy Ixz Iyz Izz Q( 1) 1.76351 -0.15662 1.45153 -0.36737 -0.70146 0.38438 Q( 2) -1.26707 0.07018 -0.90405 -0.02192 -0.24290 -0.38649 Q( 3) -0.66019 0.04359 -0.57846 0.25791 1.64568 -0.13522 Q( 4) 2.96603 -0.17259 2.07306 -0.08640 -0.50493 0.99926 Q( 5) 2.65852 -0.19455 1.83925 0.11247 0.89796 1.06506 Q( 6) 2.69171 0.02107 2.05033 -0.04352 1.15106 0.64631 Q( 7) 0.02309 0.35784 0.74281 0.01410 0.11210 -1.39461 Q( 8) 0.13478 -0.49580 -1.65274 0.00661 -0.12614 2.12161 Q( 9) 0.01615 1.63136 -1.27276 0.99668 0.27316 -1.74826 Q( 10) 0.53302 0.15838 -0.24948 -2.32052 -0.43027 0.74521 Q( 11) -0.37103 0.14252 -0.03470 -2.17657 1.59298 -0.29520 Q( 12) -0.28497 -0.64602 0.54636 0.83090 -0.29917 0.59454 Q( 13) 0.24538 -0.42515 0.88799 -1.75582 -0.50640 1.37749 Q( 14) -3.25651 0.15906 -1.35137 -1.58478 -1.53620 -5.32821 Q( 15) 2.08215 4.96125 -3.53782 -0.22808 -0.32157 -1.34662 Q( 16) -4.69094 -0.94895 -4.42716 0.25959 0.97845 -8.33533 Q( 17) -0.22004 2.07661 0.39345 -0.84030 0.24436 -0.03638 Q( 18) 1.85309 -2.98895 2.54294 -0.23334 -0.34118 4.42241 Q( 19) 2.08202 -2.69596 3.03209 -0.53424 0.14104 4.63315 Q( 20) -0.56912 1.00632 25.82058 0.07352 -0.09962 25.52074 Q( 21) 0.59527 -0.11411 -6.29339 0.78580 -1.19091 -5.17853 Q( 22) -1.06583 0.74594 7.47185 0.24106 0.18755 7.26128 Q( 23) -0.38209 -0.19208 5.15752 0.86074 -1.05717 2.63923 Q( 24) 0.03357 -0.15649 0.04154 -0.12354 -0.16422 0.14775 ================================================== Vibro-rotational Alpha Matrix ================================================== Vibro-Rot alpha Matrix (in cm^-1) --------------------------------- A(x) B(y) C(z) Q( 1) 0.00150 0.00002 0.00002 Q( 2) 0.00049 -0.00001 -0.00001 Q( 3) 0.00040 -0.00000 -0.00001 Q( 4) 0.00105 -0.00003 -0.00002 Q( 5) 0.00160 -0.00008 -0.00005 Q( 6) 0.00223 0.00000 -0.00000 Q( 7) 0.00201 -0.00002 -0.00011 Q( 8) 0.00178 -0.00000 -0.00007 Q( 9) -0.00027 0.00004 0.00017 Q( 10) 0.00004 0.00005 0.00003 Q( 11) 0.00116 0.00004 0.00002 Q( 12) 0.00165 0.00003 0.00009 Q( 13) 0.00052 0.00004 0.00000 Q( 14) -0.00461 0.00010 0.00003 Q( 15) 0.00442 0.00029 0.00022 Q( 16) 0.00553 0.00016 0.00027 Q( 17) 0.00065 0.00011 0.00008 Q( 18) 0.00069 0.00019 0.00021 Q( 19) 0.00057 0.00021 0.00021 Q( 20) -0.00223 0.00010 0.00011 Q( 21) -0.00177 0.00002 0.00002 Q( 22) -0.01902 -0.00002 0.00005 Q( 23) -0.00077 -0.00002 0.00003 Q( 24) 0.02241 0.00000 -0.00010 Vibro-Rot alpha Matrix (in MHz) ------------------------------- A(x) B(y) C(z) Q( 1) 44.89561 0.50927 0.53651 Q( 2) 14.57588 -0.36670 -0.28155 Q( 3) 12.02111 -0.14231 -0.28285 Q( 4) 31.36174 -0.75814 -0.54460 Q( 5) 48.09167 -2.26298 -1.62395 Q( 6) 66.71369 0.01483 -0.11992 Q( 7) 60.11652 -0.62670 -3.16080 Q( 8) 53.34065 -0.06764 -2.11752 Q( 9) -8.06705 1.12546 5.20596 Q( 10) 1.30925 1.62088 0.90109 Q( 11) 34.82527 1.16697 0.59163 Q( 12) 49.57506 0.80393 2.68008 Q( 13) 15.48329 1.07124 0.07180 Q( 14) -138.05794 2.99273 0.75851 Q( 15) 132.65024 8.75300 6.72207 Q( 16) 165.82347 4.70244 7.96992 Q( 17) 19.48382 3.14851 2.40061 Q( 18) 20.78209 5.70056 6.24264 Q( 19) 16.94843 6.23667 6.25295 Q( 20) -66.89107 3.03379 3.19281 Q( 21) -52.99192 0.45090 0.64740 Q( 22) -570.23953 -0.72136 1.36062 Q( 23) -23.12125 -0.49578 0.77639 Q( 24) 671.83099 0.03226 -3.04795 ================================================== Quartic Centrifugal Distortion Constants ================================================== NOTE: Values in Cartesian coords. refer to the structure in Eckart orientation. Quartic Centrifugal Distortion Constants Tau Prime -------------------------------------------------- cm^-1 MHz TauP aaaa -0.1251210741D-04 -0.3751035434D+00 TauP bbaa 0.1558145340D-06 0.4671202213D-02 TauP bbbb -0.6027045984D-07 -0.1806862930D-02 TauP ccaa 0.1408310172D-06 0.4222007681D-02 TauP ccbb -0.5284766085D-07 -0.1584333014D-02 TauP cccc -0.4632110988D-07 -0.1388671939D-02 Asymmetric Top Reduction ------------------------ Asymmetry parameter | Reference formula Kappa : -0.9926705937 | [2B-A-C]/[A-C] Delta : 0.0036647031 | [B-C]/[A-C] Sigma : 544.7355589566 | [2A'-B'-C']/[B'-C'] (A,B,C) : equilibrium rotational constants (A',B',C'): effective rotational constants Constants in the Asymmetrically reduced Hamiltonian --------------------------------------------------- cm^-1 MHz DELTA J : 0.1332394622D-07 0.3994418586D-03 DELTA K : 0.3215624216D-05 0.9640198878D-01 DELTA JK : -0.1009213112D-06 -0.3025544796D-02 delta J : 0.8718343722D-09 0.2613693694D-04 delta K : 0.2776886173D-07 0.8324895315D-03 Effective Rotational Constants (Include Terms due to Quartic Centrifugal Distortion Constants) --------------------------------------------------------------- Be in cm^-1 B(A) in cm^-1 B(A) in MHz a 0.892321459 0.892321459 26751.12436 b 0.078435553 0.078435615 2351.44057 c 0.075441932 0.075441872 2261.69041 Nielsen Centrifugal Distortion Constants ---------------------------------------- cm^-1 MHz DJ 0.1329593846D-07 0.3986022074D-03 DJK -0.1007532647D-06 -0.3020506888D-02 DK 0.3215484178D-05 0.9639779053D-01 dJ 0.8718343722D-09 0.2613693694D-04 R5 0.1372386984D-08 0.4114312672D-04 R6 -0.1400387546D-10 -0.4198256245D-06 Constants in the Symmetrically Reduced Hamiltonian -------------------------------------------------- cm^-1 MHz D J : 0.1329845783D-07 0.3986777360D-03 D JK : -0.1007683809D-06 -0.3020960060D-02 D K : 0.3215496774D-05 0.9639816817D-01 d 1 : -0.8718343722D-09 -0.2613693694D-04 d 2 : -0.1274419362D-10 -0.3820613130D-06 Effective Rotational Constants (Include Terms due to Quartic Centrifugal Distortion Constants) --------------------------------------------------------------- Be in cm^-1 B(S) in cm^-1 B(S) in MHz a 0.892321459 0.892321459 26751.12436 b 0.078435553 0.078435559 2351.43890 c 0.075441932 0.075441927 2261.69207 Wilson Centrifugal Distortion Constants --------------------------------------- cm^-1 MHz DJ 0.1506761496D-07 0.4517157325D-03 DJK -0.1080424969D-06 -0.3239032571D-02 DK 0.3221001733D-05 0.9656320268D-01 Nielsen Centrifugal Distortion Constants ---------------------------------------- cm^-1 MHz DJ 0.1329593846D-07 0.3986022074D-03 DJK -0.1007532647D-06 -0.3020506888D-02 DK 0.3215484178D-05 0.9639779053D-01 dJ 0.8718343722D-09 0.2613693694D-04 R5 0.1372386984D-08 0.4114312672D-04 R6 -0.1400387546D-10 -0.4198256245D-06 Rotational Constants (in cm^-1) ------------------------------- equilibrium (e), ground vibr.state (00), and 00 + centr. dist.(0) Ae= 0.8923215 A00= 0.8823069 A0= 0.8823069 Be= 0.0784356 B00= 0.0778364 B0= 0.0778364 Ce= 0.0754419 C00= 0.0748560 C0= 0.0748560 Rotational Constants (in MHz) ----------------------------- equilibrium (e), ground vibr.state (00), and 00 + centr. dist.(0) Ae= 26751.124 A00= 26450.894 A0= 26450.894 Be= 2351.439 B00= 2333.478 B0= 2333.478 Ce= 2261.692 C00= 2244.126 C0= 2244.126 ================================================== Sextic Centrifugal Distortion Constants ================================================== Sextic Distortion Constants --------------------------- in cm-1 in Hz Phi aaa 0.4962881130D-11 0.1487834333D+00 Phi aab -0.1896148961D-11 -0.5684511578D-01 Phi aac -0.8639957524D-12 -0.2590194103D-01 Phi abb -0.2819334418D-13 -0.8452151951D-03 Phi abc -0.9648044208D-13 -0.2892410888D-02 Phi acc -0.1734801822D-13 -0.5200805022D-03 Phi bbb 0.4361149882D-14 0.1307439843D-03 Phi bbc 0.4338532175D-14 0.1300659225D-03 Phi bcc 0.3191758630D-14 0.9568651652D-04 Phi ccc 0.1415103666D-14 0.4242374064D-04 Asymmetric Top Reduction ------------------------ Asymmetry parameter | Reference formula Kappa : -0.9926705937 | [2B-A-C]/[A-C] Delta : 0.0036647031 | [B-C]/[A-C] Sigma : 544.7355589566 | [2A'-B'-C']/[B'-C'] (A,B,C) : equilibrium rotational constants (A',B',C'): effective rotational constants Constants in the A reduced Hamiltonian -------------------------------------- in cm^-1 in Hz Phi J : 0.2888126774D-14 0.8658386247D-04 Phi K : 0.7897768023D-11 0.2367691288D+00 Phi JK : 0.3367620845D-13 0.1009587331D-02 Phi KJ : -0.2971451229D-11 -0.8908186676D-01 phi j : 0.7365115541D-15 0.2208006091D-04 phi k : 0.3591481595D-10 0.1076699095D+01 phi jk : 0.1081488315D-12 0.3242220401D-02 rho : 0.1259681841D-11 mu : -0.4435708810D-15 nu : 0.1245034290D-17 lambda : -0.9545213256D-17 Constants in the S reduced Hamiltonian -------------------------------------- in cm^-1 in Hz H J : 0.2755910798D-14 0.8262012721D-04 H K : 0.7665108342D-11 0.2297941671D+00 H JK : -0.6524178771D-13 -0.1955899590D-02 H KJ : -0.2639741335D-11 -0.7913745433D-01 h 1 : 0.7250712209D-15 0.2173708835D-04 h 2 : 0.6610798822D-16 0.1981867628D-05 h 3 : 0.1144033316D-16 0.3429725600D-06 ================================================== Average Coordinates and Mean Square Amplitudes ================================================== NOTE: Temperature is given in K between parentheses For Cartesian and internal coords., units are given between parentheses next to each label Mean Square Amplitudes of Normal Coordinates (in amu.bohr^2) ----------------------------------------------------------- Mode (0) (298.15) (298.15) class. 1 0.015738 0.015738 0.067320 2 0.019346 0.019346 0.101725 3 0.019470 0.019470 0.103034 4 0.019747 0.019747 0.105980 5 0.020060 0.020060 0.109367 6 0.022621 0.022621 0.139082 7 0.039972 0.040028 0.434266 8 0.040822 0.040888 0.452921 9 0.042888 0.042986 0.499923 10 0.043852 0.043968 0.522647 11 0.046032 0.046199 0.575908 12 0.047641 0.047856 0.616884 13 0.052265 0.052669 0.742423 14 0.055784 0.056398 0.845763 15 0.057493 0.058232 0.898378 16 0.059849 0.060790 0.973544 17 0.069132 0.071233 1.298968 18 0.079623 0.083879 1.723128 19 0.084223 0.089751 1.927980 20 0.156755 0.215022 6.678475 21 0.209661 0.349567 11.947422 22 0.253501 0.489811 17.466074 23 0.298351 0.660488 24.193113 24 0.468203 1.557304 59.580598 Average Normal Coordinates (in amu^1/2.bohr) -------------------------------------------- Mode (0) (298.15) 1 -0.042056 -0.091387 2 -0.007437 -0.003595 3 -0.003361 0.002556 4 0.017213 0.012092 5 0.016730 0.004471 6 -0.031337 -0.099412 7 -0.003910 -0.003947 8 0.004894 0.004159 9 -0.017191 -0.013559 10 0.018156 0.025855 11 -0.009042 -0.011171 12 0.007717 0.014898 13 0.015701 0.013965 14 -0.039262 -0.038717 15 0.007326 0.037391 16 -0.028086 -0.002589 17 -0.013345 -0.021131 18 0.016445 0.008287 19 0.020268 0.020361 20 0.084564 0.069290 21 -0.077664 -0.123037 22 -0.017558 -0.047644 23 0.086110 0.146397 24 0.019997 0.020357 Mean Square Amplitudes of Cartesian Coordinates ----------------------------------------------- Label <(S-Se)^2>^1/2 (0) <(S-Se)^2>^1/2 (298.15) X(1) (Angs) 0.040361 0.047170 Y(1) (Angs) 0.040620 0.048802 Z(1) (Angs) 0.051496 0.087412 X(2) (Angs) 0.037287 0.038814 Y(2) (Angs) 0.049071 0.063051 Z(2) (Angs) 0.053322 0.090400 X(3) (Angs) 0.027932 0.033958 Y(3) (Angs) 0.017107 0.023116 Z(3) (Angs) 0.020032 0.035428 X(4) (Angs) 0.171766 0.221018 Y(4) (Angs) 0.225519 0.329413 Z(4) (Angs) 0.143570 0.201135 X(5) (Angs) 0.123368 0.131297 Y(5) (Angs) 0.117258 0.129875 Z(5) (Angs) 0.106997 0.144744 X(6) (Angs) 0.124217 0.131722 Y(6) (Angs) 0.115945 0.125884 Z(6) (Angs) 0.107626 0.144883 X(7) (Angs) 0.038831 0.044138 Y(7) (Angs) 0.033740 0.044138 Z(7) (Angs) 0.044266 0.079117 X(8) (Angs) 0.151515 0.186059 Y(8) (Angs) 0.207815 0.274134 Z(8) (Angs) 0.121457 0.172614 X(9) (Angs) 0.125831 0.147409 Y(9) (Angs) 0.117381 0.136730 Z(9) (Angs) 0.112884 0.163422 X(10) (Angs) 0.126635 0.150038 Y(10) (Angs) 0.114069 0.131292 Z(10) (Angs) 0.118215 0.171584 Average Cartesian Coordinates ----------------------------- Label Se = Sz (0) = Sz (298.15) X(1) (Angs) 1.077912 1.083197 1.086218 Y(1) (Angs) -0.491967 -0.494575 -0.493350 Z(1) (Angs) -0.008331 -0.007666 -0.007937 X(2) (Angs) 0.010421 0.010030 0.009734 Y(2) (Angs) 0.594943 0.598696 0.598376 Z(2) (Angs) 0.037364 0.039136 0.039178 X(3) (Angs) -1.702416 -1.708537 -1.707726 Y(3) (Angs) -0.065863 -0.067668 -0.068849 Z(3) (Angs) -0.042202 -0.042808 -0.042231 X(4) (Angs) -1.679644 -1.708502 -1.723570 Y(4) (Angs) -0.719023 -0.686830 -0.647679 Z(4) (Angs) 1.132683 1.132045 1.113602 X(5) (Angs) 0.115186 0.115169 0.112289 Y(5) (Angs) 1.218842 1.224533 1.220537 Z(5) (Angs) 0.926987 0.935352 0.935746 X(6) (Angs) 0.104268 0.105232 0.105428 Y(6) (Angs) 1.242960 1.254009 1.255308 Z(6) (Angs) -0.834933 -0.835724 -0.832087 X(7) (Angs) 2.393015 2.400747 2.396848 Y(7) (Angs) 0.056837 0.059899 0.061206 Z(7) (Angs) -0.059766 -0.060272 -0.059459 X(8) (Angs) 2.594814 2.628125 2.637411 Y(8) (Angs) 0.473704 0.435861 0.398841 Z(8) (Angs) 0.785035 0.772349 0.757924 X(9) (Angs) 0.964910 0.967280 0.972582 Y(9) (Angs) -1.085577 -1.095536 -1.093686 Z(9) (Angs) -0.915220 -0.918101 -0.913432 X(10) (Angs) 0.970152 0.975579 0.982431 Y(10) (Angs) -1.169650 -1.175733 -1.171087 Z(10) (Angs) 0.847094 0.853978 0.849664 Internal coordinates for the Equilibrium structure (Se) Interatomic distances: 1 2 3 4 5 1 C 0.000000 2 C 1.524138 0.000000 3 S 2.812994 1.837608 0.000000 4 H 2.992922 2.404693 1.344430 0.000000 5 H 2.174518 1.091629 2.427647 2.649348 0.000000 6 H 2.154350 1.090704 2.367603 3.302004 1.762119 7 O 1.425948 2.444534 4.097306 4.313983 2.740883 8 H 1.965437 2.693102 4.409267 4.451342 2.593055 9 H 1.089766 2.154673 2.986069 3.364809 3.070196 10 H 1.096640 2.165764 3.025196 2.702970 2.538158 6 7 8 9 10 6 H 0.000000 7 O 2.691864 0.000000 8 H 3.069018 0.963426 0.000000 9 H 2.483794 2.019008 2.824679 0.000000 10 H 3.065886 2.085955 2.311707 1.764327 0.000000 Interatomic angles: C1-C2-S3=113.2718 C1-C2-H4= 96.675 C1-S3-H4= 84.2116 C2-S3-H4= 96.9543 C1-C2-H5=111.3948 C1-H5-S3= 75.1321 S3-C2-H5=109.2848 C1-H5-H4= 75.987 H4-C2-H5= 90.4894 H4-S3-H5= 84.0036 C1-C2-H6=109.8433 C1-H6-S3= 76.7748 S3-C2-H6=105.0238 H4-C1-H6= 77.9345 H4-C2-H6=138.5381 H4-S3-H6=123.2465 C1-H6-H5= 66.58 H5-C2-H6=107.6945 S3-H6-H5= 70.2678 H4-H5-H6= 94.7866 C2-C1-O7=111.8739 S3-C1-O7=148.52 S3-C2-O7=145.8535 H4-C1-O7=153.2129 H4-C2-O7=125.6498 H5-C1-O7= 96.9517 H5-C2-O7= 93.7068 S3-H5-O7=104.7225 H4-H5-O7=106.3115 H6-C1-O7= 95.338 H6-C2-O7= 90.8677 S3-H6-O7=107.9874 H5-H6-O7= 72.5885 C2-C1-H8=100.2574 S3-C1-H8=133.8889 S3-C2-H8=152.912 H4-C1-H8=126.4755 H4-C2-H8=121.5603 H5-C1-H8= 77.3801 C2-H5-H8= 83.2767 S3-H5-H8=122.8222 H4-H5-H8=116.2244 H6-C1-H8= 96.2008 H6-C2-H8= 99.5675 H6-H5-H8= 87.4278 C1-O7-H8=109.1521 C2-O7-H8= 94.2474 H5-H8-O7= 88.398 H6-O7-H8=103.8832 C2-C1-H9=109.9242 S3-C1-H9= 88.281 S3-C2-H9= 96.5054 H4-C1-H9=100.3929 H4-C2-H9= 94.9645 H4-S3-H9= 94.2701 H5-C1-H9=137.7819 H5-C2-H9=139.777 H5-S3-H9= 68.2009 H6-C1-H9= 94.1576 H6-C2-H9= 94.1114 S3-H6-H9= 75.9354 H5-H6-H9= 90.9937 O7-C1-H9=105.9774 C2-H9-O7= 71.6213 S3-H9-O7=108.3443 H5-O7-H9= 78.7314 H6-H9-O7= 72.5986 H8-C1-H9=133.1241 H8-C2-H9= 70.2767 S3-H9-H8= 98.6812 H5-H8-H9= 68.8874 H6-H9-H8= 70.3039 H8-O7-H9=139.8641 C2-C1-H10=110.3943 S3-C1-H10= 90.3367 S3-C2-H10= 97.8307 C1-H10-H4= 94.3428 H4-C2-H10= 72.2987 S3-H4-H10= 90.3017 H5-C1-H10= 96.1518 H5-C2-H10= 96.8023 S3-H5-H10= 75.0272 H4-H5-H10= 62.7628 H6-C1-H10=138.8108 H6-C2-H10=138.1554 H6-H5-H10= 89.0542 O7-C1-H10=110.8914 C2-H10-O7= 70.1638 H4-H10-O7=128.0688 H5-H10-O7= 71.9497 H6-O7-H10= 78.7148 H8-C1-H10= 93.7033 C2-H10-H8= 73.8707 H4-H10-H8=124.9802 H5-H10-H8= 64.4444 H8-O7-H10= 90.9208 H9-C1-H10=107.5981 C2-H9-H10= 66.2269 S3-H9-H10= 74.1509 H4-H10-H9= 95.4329 H5-H10-H9= 89.1748 H6-H9-H10= 90.7686 O7-H9-H10= 66.5246 H8-H10-H9= 86.6404 Dihedral angles: H4-S3-C2-C1= 65.38 H5-C2-S3-C1=-124.83 H5-C2-H4-C1=-111.61 H4-S3-H5-C1= 87.58 H5-C2-S3-H4= -59.46 H6-C2-S3-C1= 119.87 H6-C2-H4-C1= 130.44 H4-S3-H6-C1= 41.6 H6-C2-S3-H4=-174.76 H6-C2-H5-C1=-120.51 H5-H6-S3-C1= -69.54 H6-C2-H5-S3= 113.57 H4-H5-H6-C1= -72.2 H6-C2-H5-H4= 142.13 H5-H6-S3-H4= -27.94 O7-C1-C2-S3= 175.02 O7-C1-C2-H4=-154.45 O7-C1-S3-H4=-123.78 O7-C2-S3-H4= 70.18 O7-C1-C2-H5= -61.3 O7-C1-H5-S3= 161.69 O7-C2-H5-S3=-154.33 O7-C1-H5-H4=-167. O7-C2-H5-H4=-125.78 O7-H5-S3-H4= 97.23 O7-C1-C2-H6= 57.94 O7-C1-H6-S3=-168.53 O7-C2-H6-S3= 149.44 O7-H6-S3-H4= 35.27 O7-C1-H6-H5= -94.56 O7-C2-H6-H5= -94.17 O7-H6-H5-S3=-117.15 O7-H6-H5-H4=-105.64 H8-C1-C2-S3=-158.87 H8-C1-C2-H4=-128.34 H8-C1-S3-H4= -85.42 H8-C2-S3-H4= 30.73 H8-C1-C2-H5= -35.19 H8-C1-H5-S3=-178.75 H8-H5-C2-S3= 151.56 H8-C1-H5-H4=-147.44 H8-H5-C2-H4= 123.01 H8-H5-S3-H4= 86.48 H8-C1-C2-H6= 84.05 H8-C1-H6-S3=-140.81 H8-C2-H6-S3= 168.54 H8-C1-H6-H5= -66.84 H8-H5-C2-H6= -94.87 H8-H5-H6-S3= 127.62 H8-O7-C1-C2= 69.26 H8-O7-C1-S3= 74.99 H8-O7-C2-S3=-125.81 H8-O7-C1-H4= 19.48 H8-O7-C2-H4= -85.83 H8-O7-C1-H5= 44.87 H8-O7-C2-H5= 7.44 O7-H8-H5-S3= 30.91 O7-H8-H5-H4= 65.07 H8-O7-C1-H6= 93.18 H8-O7-C2-H6= 115.23 H8-O7-H6-S3= -91.94 O7-H8-H5-H6= -29. H9-C1-C2-S3= 57.57 H9-C1-C2-H4= 88.09 H9-C1-S3-H4= 117.64 H9-C2-S3-H4= 89.2 H9-C1-C2-H5=-178.75 H9-C1-H5-S3= 38.52 H9-C2-H5-S3=-126.84 H9-C1-H5-H4= 69.84 H9-C2-H5-H4= -98.29 H9-S3-H5-H4= -97.04 H9-C1-C2-H6= -59.51 H9-C1-H6-S3= 84.98 H9-C2-H6-S3= 97.87 H9-H6-S3-H4= 68.31 H9-C1-H6-H5= 158.94 H9-C2-H6-H5=-145.74 H9-H6-H5-S3= -74.67 H9-H6-H5-H4= -63.16 H9-C1-O7-C2= 119.8 O7-H9-C2-S3=-166.5 O7-H9-C2-H4=-132.65 O7-H9-S3-H4= -82.06 H9-C1-O7-H5= 144.19 O7-H9-C2-H5= -35.99 H9-O7-H5-S3= -0.26 H9-O7-H5-H4= 31.18 H9-C1-O7-H6= 95.88 O7-H9-C2-H6= 87.85 O7-H9-H6-S3=-133.57 O7-H9-H6-H5= -64.21 H9-C1-H8-C2= 130.09 H8-H9-S3-H4= -73.57 H9-C1-H8-H5= 146.11 H9-C2-H5-H8= 24.72 H9-H8-H5-S3= 11.12 H9-H8-H5-H4= 45.29 H8-H9-H6-S3=-120.39 H9-H6-H5-H8= 52.96 H9-C1-O7-H8=-170.94 H8-O7-H9-C2= 50.23 H8-O7-H9-S3= 41.59 H9-O7-H8-H5= -43.26 H8-O7-H9-H6= 77.53 H10-C1-C2-S3= -60.98 H10-C1-C2-H4= -30.45 S3-H4-H10-C1= 10.43 H10-C2-S3-H4= 40.61 H10-C1-C2-H5= 62.71 H10-C1-H5-S3= -86.32 H10-C2-H5-S3=-100.78 H10-C1-H5-H4= -55.01 H10-C2-H5-H4= -72.23 H10-H5-S3-H4= 61.23 H10-C1-C2-H6=-178.06 H10-C1-H6-S3= -37.94 H10-C2-H6-S3= 120.74 H6-C1-H10-H4= 25.28 H10-H4-S3-H6= -33.9 H10-C1-H6-H5= 36.03 H10-C2-H6-H5=-122.86 H10-H5-H6-S3= 74.08 H10-C1-O7-C2=-123.72 O7-H10-C2-S3= 159.81 O7-C1-H10-H4= 151.25 O7-H10-C2-H4=-177.91 O7-H10-H4-S3= 33.4 H10-C1-O7-H5= -99.33 O7-H10-C2-H5= -89.57 O7-H10-H5-S3= 128.22 O7-H10-H5-H4= 158.06 H10-C1-O7-H6=-147.64 O7-H10-C2-H6= 36.73 H10-O7-H6-S3= -3.8 H6-O7-H10-H4= -11.74 O7-H10-H5-H6= 62.18 H10-C1-H8-C2=-111.51 H8-H10-C2-S3=-174.56 H8-C1-H10-H4= 129.07 H8-H10-C2-H4=-152.28 H8-H10-H4-S3= 63.94 H10-C1-H8-H5= -95.48 H8-H10-C2-H5= -63.95 H8-H10-H5-S3= 153.54 H8-H10-H5-H4=-176.62 H8-H10-C2-H6= 62.36 H8-H10-H5-H6= 87.5 H10-C1-O7-H8= -54.46 H8-O7-H10-C2= 94.49 H8-O7-H10-H4= 92.23 H8-O7-H10-H5= 67.8 H10-C1-H9-C2= 120.25 H10-C1-H9-S3= 89.81 H10-H9-C2-S3= -94.7 H9-C1-H10-H4= -93.27 H10-H9-C2-H4= -60.85 H9-H10-H4-S3= -25.76 H10-H9-C2-H5= 35.81 H9-H10-H5-S3= 66.87 H9-H10-H5-H4= 96.71 H10-C1-H9-H6= 144.55 H10-H9-C2-H6= 159.65 H10-H9-H6-S3= -68.51 H6-H9-H10-H4= 59.8 H10-H9-H6-H5= 0.85 H10-C1-H9-O7=-118.68 H10-H9-O7-C2= -71.41 O7-H9-H10-H4= 130.42 O7-H9-H10-H5= 70.03 H10-H9-O7-H6= -98.71 H10-C1-H9-H8=-112.95 H8-H10-H9-C2= -73.8 H8-H10-H9-S3=-113.11 H9-H10-H8-H5= 90.69 H8-H10-H9-H6= -65.04 H10-H9-O7-H8= -21.18 Internal coordinates for the vibrationally average structure at 0K (Sz) Interatomic distances: 1 2 3 4 5 1 C 0.000000 2 C 1.532684 0.000000 3 S 2.824404 1.845055 0.000000 4 H 3.021504 2.408398 1.328021 0.000000 5 H 2.186709 1.098148 2.439772 2.649109 0.000000 6 H 2.167866 1.097214 2.380190 3.305844 1.771349 7 O 1.430437 2.452695 4.111301 4.343403 2.751637 8 H 1.964928 2.723700 4.441246 4.494013 2.638849 9 H 1.097033 2.168653 2.997106 3.395578 3.089353 10 H 1.103625 2.178268 3.039163 2.742378 2.551118 6 7 8 9 10 6 H 0.000000 7 O 2.701224 0.000000 8 H 3.101654 0.941438 0.000000 9 H 2.504052 2.031189 2.821561 0.000000 10 H 3.084841 2.096126 2.309721 1.773912 0.000000 Interatomic angles: C1-C2-S3=113.1544 C1-C2-H4= 97.6281 C1-S3-H4= 85.325 C2-S3-H4= 97.4158 C1-C2-H5=111.3705 C1-H5-S3= 75.0262 S3-C2-H5=109.3448 C1-H5-H4= 76.6761 H4-C2-H5= 90.1242 H4-S3-H5= 83.8133 C1-C2-H6=109.933 C1-H6-S3= 76.6224 S3-C2-H6=105.136 H4-C2-H6=137.9479 H4-S3-H6=123.6128 C1-H6-H5= 66.5554 H5-C2-H6=107.5805 S3-H6-H5= 70.2422 H4-H5-H6= 94.7255 C2-C1-O7=111.6884 S3-C1-O7=148.3622 S3-C2-O7=145.7683 H4-C2-O7=126.6313 H5-C1-O7= 96.8271 H5-C2-O7= 93.7239 S3-H5-O7=104.575 H4-H5-O7=107.0553 H6-C1-O7= 95.0954 H6-C2-O7= 90.8199 S3-H6-O7=107.8467 H5-H6-O7= 72.5932 C2-C1-H8=101.5742 S3-C1-H8=135.2776 S3-C2-H8=152.3371 H4-C2-H8=122.1286 H5-C1-H8= 78.7322 C2-H5-H8= 82.5556 S3-H5-H8=121.9224 H4-H5-H8=116.3923 H6-C1-H8= 97.1451 H6-C2-H8= 99.6104 H6-H5-H8= 87.0511 C1-O7-H8=110.1656 C2-O7-H8= 96.4218 H5-H8-O7= 86.7888 H6-O7-H8=106.4156 C2-C1-H9=110.0055 S3-C1-H9= 88.1681 S3-C2-H9= 96.2799 H4-C2-H9= 95.6395 H4-S3-H9= 95.6496 H5-C1-H9=137.8837 H5-C2-H9=139.747 H5-S3-H9= 68.3689 H6-C1-H9= 94.4271 H6-C2-H9= 94.3788 S3-H6-H9= 75.6571 H5-H6-H9= 90.8794 O7-C1-H9=106.2094 C2-H9-O7= 71.3789 S3-H9-O7=108.1585 H5-O7-H9= 78.8943 H6-H9-O7= 72.2607 H8-C1-H9=132.2157 H8-C2-H9= 69.3798 S3-H9-H8= 99.4634 H5-H8-H9= 68.8184 H6-H9-H8= 70.954 H8-O7-H9=140.4555 C2-C1-H10=110.3732 S3-C1-H10= 90.3792 S3-C2-H10= 97.7751 C1-H10-H4= 93.7023 H4-C2-H10= 73.2457 S3-H4-H10= 89.6242 H5-C1-H10= 96.0478 H5-C2-H10= 96.691 S3-H5-H10= 74.9889 H4-H5-H10= 63.6214 H6-C1-H10=138.7689 H6-C2-H10=138.2738 H6-H5-H10= 89.1781 O7-C1-H10=110.9635 C2-H10-O7= 70.0026 H4-H10-O7=127.1991 H5-H10-O7= 71.8561 H6-O7-H10= 78.9312 H8-C1-H10= 93.3823 C2-H10-H8= 74.665 H4-H10-H8=125.4124 H5-H10-H8= 65.5404 H8-O7-H10= 90.795 H9-C1-H10=107.4295 C2-H9-H10= 66.1993 S3-H9-H10= 74.2129 H4-H10-H9= 95.0861 H5-H10-H9= 89.2982 H6-H9-H10= 90.6398 O7-H9-H10= 66.4545 H8-H10-H9= 86.3591 Dihedral angles: H4-S3-C2-C1= 67. H5-C2-S3-C1=-124.76 H4-S3-H5-C1= 89.23 H5-C2-S3-H4= -57.77 H6-C2-S3-C1= 119.99 H4-S3-H6-C1= 43.68 H6-C2-S3-H4=-173.02 H6-C2-H5-C1=-120.53 H5-H6-S3-C1= -69.57 H6-C2-H5-S3= 113.67 H4-H5-H6-C1= -73.02 H6-C2-H5-H4= 141.22 H5-H6-S3-H4= -25.88 O7-C1-C2-S3= 174.91 O7-C1-C2-H4=-154.57 O7-C1-S3-H4=-122.72 O7-C2-S3-H4= 71.9 O7-C1-C2-H5= -61.44 O7-C1-H5-S3= 161.53 O7-C2-H5-S3=-154.28 O7-C1-H5-H4=-167.67 O7-C2-H5-H4=-126.73 O7-H5-S3-H4= 98.96 O7-C1-C2-H6= 57.7 O7-C1-H6-S3=-168.61 O7-C2-H6-S3= 149.37 O7-H6-S3-H4= 37.4 O7-C1-H6-H5= -94.61 O7-C2-H6-H5= -94.17 O7-H6-H5-S3=-116.99 O7-H6-H5-H4=-106.46 H8-C1-C2-S3=-159.21 H8-C1-C2-H4=-128.69 H8-C1-S3-H4= -84.06 H8-C2-S3-H4= 34.29 H8-C1-C2-H5= -35.55 H8-C1-H5-S3=-178.7 H8-H5-C2-S3= 151.12 H8-C1-H5-H4=-147.9 H8-H5-C2-H4= 123.57 H8-H5-S3-H4= 88.12 H8-C1-C2-H6= 83.58 H8-C1-H6-S3=-141.8 H8-C2-H6-S3= 167.52 H8-C1-H6-H5= -67.8 H8-H5-C2-H6= -95.21 H8-H5-H6-S3= 126.79 H8-O7-C1-C2= 71.96 H8-O7-C1-S3= 77.79 H8-O7-C2-S3=-124.42 H8-O7-C2-H4= -84.06 H8-O7-C1-H5= 47.52 H8-O7-C2-H5= 8.87 O7-H8-H5-S3= 32.21 O7-H8-H5-H4= 66. H8-O7-C1-H6= 95.77 H8-O7-C2-H6= 116.55 H8-O7-H6-S3= -91.54 O7-H8-H5-H6= -27.82 H9-C1-C2-S3= 57.23 H9-C1-C2-H4= 87.75 H9-C1-S3-H4= 118.56 H9-C2-S3-H4= 90.7 H9-C1-C2-H5=-179.11 H9-C1-H5-S3= 38.05 H9-C2-H5-S3=-126.45 H9-C1-H5-H4= 68.85 H9-C2-H5-H4= -98.9 H9-S3-H5-H4= -98.6 H9-C1-C2-H6= -59.98 H9-C1-H6-S3= 84.65 H9-C2-H6-S3= 97.72 H9-H6-S3-H4= 70.36 H9-C1-H6-H5= 158.66 H9-C2-H6-H5=-145.81 H9-H6-H5-S3= -74.41 H9-H6-H5-H4= -63.87 H9-C1-O7-C2= 119.94 O7-H9-C2-S3=-166.64 O7-H9-C2-H4=-133.31 O7-H9-S3-H4= -81.54 H9-C1-O7-H5= 144.37 O7-H9-C2-H5= -36.42 H9-O7-H5-S3= -0.51 H9-O7-H5-H4= 30.49 H9-C1-O7-H6= 96.12 O7-H9-C2-H6= 87.58 O7-H9-H6-S3=-133.7 O7-H9-H6-H5= -64.36 H9-C1-H8-C2= 131.1 H8-H9-S3-H4= -72.62 H9-C1-H8-H5= 147.19 H9-C2-H5-H8= 24.67 H9-H8-H5-S3= 11.11 H9-H8-H5-H4= 44.89 H8-H9-H6-S3=-120.84 H9-H6-H5-H8= 52.38 H9-C1-O7-H8=-168.11 H8-O7-H9-C2= 54.6 H8-O7-H9-S3= 46.04 H9-O7-H8-H5= -47.09 H8-O7-H9-H6= 81.88 H10-C1-C2-S3= -61.15 H10-C1-C2-H4= -30.63 S3-H4-H10-C1= 11.45 H10-C2-S3-H4= 42.17 H10-C1-C2-H5= 62.51 H10-C1-H5-S3= -86.45 H10-C2-H5-S3=-100.69 H10-C1-H5-H4= -55.64 H10-C2-H5-H4= -73.14 H10-H5-S3-H4= 62.84 H10-C1-C2-H6=-178.35 H10-C1-H6-S3= -38.31 H10-C2-H6-S3= 120.92 H6-C1-H10-H4= 25.19 H10-H4-S3-H6= -35.62 H10-C1-H6-H5= 35.69 H10-C2-H6-H5=-122.61 H10-H5-H6-S3= 73.98 H10-C1-O7-C2=-123.61 O7-H10-C2-S3= 159.67 O7-C1-H10-H4= 150.75 O7-H10-C2-H4=-177.79 O7-H10-H4-S3= 34.47 H10-C1-O7-H5= -99.18 O7-H10-C2-H5= -89.68 O7-H10-H5-S3= 127.99 O7-H10-H5-H4= 157.65 H10-C1-O7-H6=-147.43 O7-H10-C2-H6= 36.37 H10-O7-H6-S3= -4. H6-O7-H10-H4= -11.74 O7-H10-H5-H6= 61.97 H10-C1-H8-C2=-111.6 H8-H10-C2-S3=-175.54 H8-C1-H10-H4= 130.05 H8-H10-C2-H4=-152.99 H8-H10-H4-S3= 64.35 H10-C1-H8-H5= -95.5 H8-H10-C2-H5= -64.89 H8-H10-H5-S3= 152.94 H8-H10-H5-H4=-177.39 H8-H10-C2-H6= 61.16 H8-H10-H5-H6= 86.92 H10-C1-O7-H8= -51.66 H8-O7-H10-C2= 97.17 H8-O7-H10-H4= 94.83 H8-O7-H10-H5= 70.44 H10-C1-H9-C2= 120.17 H10-C1-H9-S3= 89.82 H10-H9-C2-S3= -94.83 H9-C1-H10-H4= -93.56 H10-H9-C2-H4= -61.5 H9-H10-H4-S3= -24.79 H10-H9-C2-H5= 35.39 H9-H10-H5-S3= 66.62 H9-H10-H5-H4= 96.29 H10-C1-H9-H6= 144.58 H10-H9-C2-H6= 159.4 H10-H9-H6-S3= -68.72 H6-H9-H10-H4= 59.3 H10-H9-H6-H5= 0.61 H10-C1-H9-O7=-118.8 H10-H9-O7-C2= -71.48 O7-H9-H10-H4= 129.59 O7-H9-H10-H5= 69.86 H10-H9-O7-H6= -98.75 H10-C1-H9-H8=-111.61 H8-H10-H9-C2= -74.81 H8-H10-H9-S3=-114.13 H9-H10-H8-H5= 90.89 H8-H10-H9-H6= -65.96 H10-H9-O7-H8= -16.88 Internal coordinates for the vibr. average structure at 298.15K (Sa) Interatomic distances: 1 2 3 4 5 1 C 0.000000 2 C 1.533917 0.000000 3 S 2.826216 1.844311 0.000000 4 H 3.029285 2.389849 1.292766 0.000000 5 H 2.185517 1.096100 2.435448 2.625307 0.000000 6 H 2.167712 1.095364 2.380082 3.279070 1.768188 7 O 1.424057 2.448794 4.106670 4.342399 2.748398 8 H 1.946471 2.731501 4.442882 4.498874 2.661400 9 H 1.092354 2.167398 2.998888 3.402503 3.084670 10 H 1.097989 2.175782 3.040946 2.768765 2.546454 6 7 8 9 10 6 H 0.000000 7 O 2.696932 0.000000 8 H 3.110082 0.916506 0.000000 9 H 2.505264 2.022765 2.791545 0.000000 10 H 3.079743 2.084617 2.282992 1.764822 0.000000 Interatomic angles: C1-C2-S3=113.246 C1-C2-H4= 98.7261 C1-S3-H4= 86.2166 C2-S3-H4= 97.6968 C1-C2-H5=111.312 C1-H5-S3= 75.1941 S3-C2-H5=109.1827 C1-H5-H4= 77.4568 H4-C2-H5= 89.775 H4-S3-H5= 83.5222 C1-C2-H6=109.9443 C1-H6-S3= 76.6859 S3-C2-H6=105.2609 H4-C2-H6=137.1944 H4-S3-H6=123.7209 C1-H6-H5= 66.5633 H5-C2-H6=107.5791 S3-H6-H5= 70.1366 H4-H5-H6= 94.5319 C2-C1-O7=111.7059 S3-C1-O7=148.3108 S3-C2-O7=145.7538 H4-C2-O7=127.6433 H5-C1-O7= 96.9136 H5-C2-O7= 93.7988 S3-H5-O7=104.6227 H4-H5-O7=107.7961 H6-C1-O7= 95.0786 H6-C2-O7= 90.8227 S3-H6-O7=107.8095 H5-H6-O7= 72.6367 C2-C1-H8=102.7654 S3-C1-H8=136.3653 S3-C2-H8=151.7647 H4-C2-H8=122.7738 H5-C1-H8= 79.9674 C2-H5-H8= 81.8869 S3-H5-H8=121.2483 H4-H5-H8=116.6348 H6-C1-H8= 98.0715 H6-C2-H8= 99.7336 H6-H5-H8= 86.7296 C1-O7-H8=110.6565 C2-O7-H8= 97.9977 H5-H8-O7= 85.658 H6-O7-H8=108.385 C2-C1-H9=110.0967 S3-C1-H9= 88.2607 S3-C2-H9= 96.4221 H4-C2-H9= 96.4738 H4-S3-H9= 96.7581 H5-C1-H9=137.9492 H5-C2-H9=139.5589 H5-S3-H9= 68.2639 H6-C1-H9= 94.6525 H6-C2-H9= 94.5771 S3-H6-H9= 75.689 H5-H6-H9= 90.7266 O7-C1-H9=106.2464 C2-H9-O7= 71.4284 S3-H9-O7=108.153 H5-O7-H9= 78.9552 H6-H9-O7= 72.2224 H8-C1-H9=131.3735 H8-C2-H9= 68.3625 S3-H9-H8=100.159 H5-H8-H9= 68.8527 H6-H9-H8= 71.6801 H8-O7-H9=140.5041 C2-C1-H10=110.4254 S3-C1-H10= 90.5011 S3-C2-H10= 97.9631 C1-H10-H4= 92.8747 H4-C2-H10= 74.499 S3-H4-H10= 89.28 H5-C1-H10= 96.0084 H5-C2-H10= 96.609 S3-H5-H10= 75.1997 H4-H5-H10= 64.7159 H6-C1-H10=138.7741 H6-C2-H10=138.1572 H6-H5-H10= 89.1977 O7-C1-H10=110.8317 C2-H10-O7= 70.1312 H4-H10-O7=126.3663 H5-H10-O7= 72.025 H6-O7-H10= 79.0583 H8-C1-H10= 92.9197 C2-H10-H8= 75.5145 H4-H10-H8=125.6138 H5-H10-H8= 66.6228 H8-O7-H10= 90.3965 H9-C1-H10=107.3611 C2-H9-H10= 66.2736 S3-H9-H10= 74.321 H4-H10-H9= 94.6741 H5-H10-H9= 89.4656 H6-H9-H10= 90.6083 O7-H9-H10= 66.3807 H8-H10-H9= 86.2009 Dihedral angles: H4-S3-C2-C1= 68.38 H5-C2-S3-C1=-124.63 H4-S3-H5-C1= 90.69 H5-C2-S3-H4= -56.25 H6-C2-S3-C1= 120.13 H4-S3-H6-C1= 45.46 H6-C2-S3-H4=-171.49 H6-C2-H5-C1=-120.51 H5-H6-S3-C1= -69.57 H6-C2-H5-S3= 113.74 H4-H5-H6-C1= -74.01 H6-C2-H5-H4= 140.21 H5-H6-S3-H4= -24.11 O7-C1-C2-S3= 174.96 O7-C1-C2-H4=-154.77 O7-C1-S3-H4=-121.53 O7-C2-S3-H4= 73.22 O7-C1-C2-H5= -61.58 O7-C1-H5-S3= 161.5 O7-C2-H5-S3=-154.19 O7-C1-H5-H4=-168.42 O7-C2-H5-H4=-127.72 O7-H5-S3-H4= 100.4 O7-C1-C2-H6= 57.53 O7-C1-H6-S3=-168.6 O7-C2-H6-S3= 149.41 O7-H6-S3-H4= 39.19 O7-C1-H6-H5= -94.74 O7-C2-H6-H5= -94.25 O7-H6-H5-S3=-116.98 O7-H6-H5-H4=-107.32 H8-C1-C2-S3=-159.27 H8-C1-C2-H4=-128.99 H8-C1-S3-H4= -82.57 H8-C2-S3-H4= 37.05 H8-C1-C2-H5= -35.8 H8-C1-H5-S3=-178.51 H8-H5-C2-S3= 150.68 H8-C1-H5-H4=-148.43 H8-H5-C2-H4= 124.21 H8-H5-S3-H4= 89.44 H8-C1-C2-H6= 83.3 H8-C1-H6-S3=-142.45 H8-C2-H6-S3= 166.74 H8-C1-H6-H5= -68.59 H8-H5-C2-H6= -95.58 H8-H5-H6-S3= 126.14 H8-O7-C1-C2= 74.26 H8-O7-C1-S3= 80.02 H8-O7-C2-S3=-122.82 H8-O7-C2-H4= -82.42 H8-O7-C1-H5= 49.81 H8-O7-C2-H5= 10.23 O7-H8-H5-S3= 33.6 O7-H8-H5-H4= 66.78 H8-O7-C1-H6= 97.98 H8-O7-C2-H6= 117.91 H8-O7-H6-S3= -90.79 O7-H8-H5-H6= -26.65 H9-C1-C2-S3= 57.16 H9-C1-C2-H4= 87.44 H9-C1-S3-H4= 119.54 H9-C2-S3-H4= 91.97 H9-C1-C2-H5=-179.37 H9-C1-H5-S3= 37.78 H9-C2-H5-S3=-126.21 H9-C1-H5-H4= 67.86 H9-C2-H5-H4= -99.74 H9-S3-H5-H4= -99.95 H9-C1-C2-H6= -60.26 H9-C1-H6-S3= 84.6 H9-C2-H6-S3= 97.94 H9-H6-S3-H4= 71.98 H9-C1-H6-H5= 158.46 H9-C2-H6-H5=-145.72 H9-H6-H5-S3= -74.49 H9-H6-H5-H4= -64.83 H9-C1-O7-C2= 120.08 O7-H9-C2-S3=-166.64 O7-H9-C2-H4=-134.02 O7-H9-S3-H4= -80.86 H9-C1-O7-H5= 144.53 O7-H9-C2-H5= -36.72 H9-O7-H5-S3= -0.63 H9-O7-H5-H4= 29.73 H9-C1-O7-H6= 96.36 O7-H9-C2-H6= 87.41 O7-H9-H6-S3=-133.79 O7-H9-H6-H5= -64.51 H9-C1-H8-C2= 131.99 H8-H9-S3-H4= -71.55 H9-C1-H8-H5= 148.11 H9-C2-H5-H8= 24.47 H9-H8-H5-S3= 11.26 H9-H8-H5-H4= 44.44 H8-H9-H6-S3=-121.12 H9-H6-H5-H8= 51.65 H9-C1-O7-H8=-165.66 H8-O7-H9-C2= 58.26 H8-O7-H9-S3= 49.71 H9-O7-H8-H5= -50.29 H8-O7-H9-H6= 85.46 H10-C1-C2-S3= -61.22 H10-C1-C2-H4= -30.94 S3-H4-H10-C1= 12.44 H10-C2-S3-H4= 43.64 H10-C1-C2-H5= 62.25 H10-C1-H5-S3= -86.6 H10-C2-H5-S3=-100.83 H10-C1-H5-H4= -56.52 H10-C2-H5-H4= -74.37 H10-H5-S3-H4= 64.41 H10-C1-C2-H6=-178.64 H10-C1-H6-S3= -38.57 H10-C2-H6-S3= 121.33 H6-C1-H10-H4= 25.07 H10-H4-S3-H6= -37.02 H10-C1-H6-H5= 35.29 H10-C2-H6-H5=-122.33 H10-H5-H6-S3= 74.22 H10-C1-O7-C2=-123.6 O7-H10-C2-S3= 159.7 O7-C1-H10-H4= 150.38 O7-H10-C2-H4=-177.73 O7-H10-H4-S3= 35.51 H10-C1-O7-H5= -99.15 O7-H10-C2-H5= -89.8 O7-H10-H5-S3= 127.99 O7-H10-H5-H4= 157.2 H10-C1-O7-H6=-147.32 O7-H10-C2-H6= 36.01 H10-O7-H6-S3= -4.05 H6-O7-H10-H4= -11.68 O7-H10-H5-H6= 61.81 H10-C1-H8-C2=-111.71 H8-H10-C2-S3=-176.15 H8-C1-H10-H4= 130.83 H8-H10-C2-H4=-153.58 H8-H10-H4-S3= 64.86 H10-C1-H8-H5= -95.59 H8-H10-C2-H5= -65.65 H8-H10-H5-S3= 152.66 H8-H10-H5-H4=-178.13 H8-H10-C2-H6= 60.16 H8-H10-H5-H6= 86.47 H10-C1-O7-H8= -49.34 H8-O7-H10-C2= 99.32 H8-O7-H10-H4= 96.97 H8-O7-H10-H5= 72.61 H10-C1-H9-C2= 120.25 H10-C1-H9-S3= 89.98 H10-H9-C2-S3= -94.95 H9-C1-H10-H4= -93.99 H10-H9-C2-H4= -62.32 H9-H10-H4-S3= -23.81 H10-H9-C2-H5= 34.98 H9-H10-H5-S3= 66.56 H9-H10-H5-H4= 95.78 H10-C1-H9-H6= 144.69 H10-H9-C2-H6= 159.11 H10-H9-H6-S3= -68.88 H6-H9-H10-H4= 58.58 H10-H9-H6-H5= 0.39 H10-C1-H9-O7=-118.63 H10-H9-O7-C2= -71.56 O7-H9-H10-H4= 128.83 O7-H9-H10-H5= 69.98 H10-H9-O7-H6= -98.76 H10-C1-H9-H8=-110.27 H8-H10-H9-C2= -75.82 H8-H10-H9-S3=-115.04 H9-H10-H8-H5= 91.06 H8-H10-H9-H6= -66.88 H10-H9-O7-H8= -13.3 ================================================== Vibrational Average of Electric-Field Properties ================================================== Electric dipole --------------- ------------------------------------------------------------------------ Property at reference geometry, Unit: Debye ------------------------------------------------------------------------ X= 0.3114 Y= 0.2640 Z= 1.9959 ------------------------------------------------------------------------ Temperature: 0K, Unit: Debye ------------------------------------------------------------------------ X= 0.3420 Y= 0.2180 Z= 1.9588 ------------------------------------------------------------------------ Temperature: 298K, Unit: Debye ------------------------------------------------------------------------ X= 0.3692 Y= 0.1817 Z= 1.9455 ================================================== Resonance Analysis ================================================== Thresholds ---------- 1-2 Fermi resonances: - Maximum Frequency difference (cm^-1) : 200.000 - Minimum Difference PT2 vs Variational (cm^-1) : 1.000 2-2 Darling-Dennison resonances: - Maximum Frequency difference (cm^-1) : 100.000 - Minimum value of off-diagonal term (cm^-1) : 10.000 1-1 Darling-Dennison resonances: - Maximum Frequency difference (cm^-1) : 100.000 - Minimum value of off-diagonal term (cm^-1) : 10.000 Fermi resonances ---------------- I J + K Freq. Diff. Red. Cubic Const. PT2-Variat.Diff. 4 8 8 99.213 169.246 3.282 5 7 7 -11.037 118.519 573.204 8 18 19 3.875 25.918 121.207 10 14 21 6.510 -30.390 48.320 15 18 21 3.904 9.052 1.763 5 Active Fermi resonances over 5 Darling-Dennison resonances --------------------------- (2-2) I J K L Freq. Diff. Darl. Denn. 2 2 3 3 39.67584 -90.390 3 3 4 4 86.55326 -36.153 9 9 10 10 61.70756 -14.239 15 15 16 16 82.46792 -13.177 21 21 22 22 99.30916 -12.295 5 Active 2-2 Darling-Dennison resonances over 5 (1-1) I J Freq. Diff. Darl. Denn. 2 4 63.11455 -42.928 2 3 19.83792 -18.710 3 5 90.84565 -10.345 3 4 43.27663 21.922 9 11 95.87369 23.805 9 10 30.85378 -57.969 10 11 65.01991 -38.469 13 14 72.66000 -29.900 14 16 73.31268 -19.362 18 19 41.29412 35.187 20 21 96.90981 -102.970 21 23 85.35327 64.418 21 22 49.65458 -335.853 22 23 35.69869 27.762 14 Active 1-1 Darling-Dennison resonances over 14 ================================================== Anharmonic X Matrix ================================================== PT2 model: Deperturbed VPT2 (DVPT2) Ref.: V. Barone, J. Chem. Phys. 122, 1, 014108 (2005) Coriolis contributions to X Matrix (in cm^-1) --------------------------------------------- 1 2 3 4 5 1 0.000000D+00 2 0.243528D-04 0.000000D+00 3 0.189319D-04 0.174402D-03 0.000000D+00 4 0.136150D-04 0.160641D-02 0.109453D-02 0.000000D+00 5 0.592721D-04 0.132622D-02 0.174969D-02 0.918903D-04 0.000000D+00 6 0.000000D+00 0.118223D-04 0.530833D-05 0.207929D-04 0.906119D-05 7 0.305337D-03 0.121746D+01 0.417716D+00 0.347999D-02 0.536669D+00 8 0.629739D-03 0.739989D+00 0.124217D+01 0.182935D+00 0.833312D-01 9 0.643655D-01 0.591197D-01 0.954558D-01 0.578889D-02 0.904143D-01 10 0.217158D+00 0.385289D-01 0.123792D-01 0.524860D-02 0.118280D+00 11 0.393934D-01 0.725880D-01 0.389803D-01 0.305265D+00 0.261304D+00 12 0.821691D-02 0.133175D+00 0.500503D-01 0.465089D-01 0.185469D-01 13 0.148855D+00 0.492732D-01 0.138488D-01 0.774326D-01 0.151665D-01 14 0.475384D-01 0.598417D-01 0.367161D-01 0.339777D+00 0.288280D+00 15 0.706428D-03 0.210638D-02 0.126643D-01 0.645154D-02 0.218688D-02 16 0.103304D+00 0.238568D-01 0.584329D-02 0.101294D+00 0.164078D+00 17 0.153916D-01 0.723514D-01 0.194311D+00 0.452866D-01 0.546078D+00 18 0.507412D-02 0.543469D-02 0.534137D+00 0.113619D+01 0.388591D+00 19 0.814938D-02 0.547990D-02 0.141313D+00 0.844536D+00 0.120663D+00 20 0.147840D+00 0.247852D-02 0.265736D-02 0.643798D-02 0.421896D-03 21 0.801897D+01 0.134261D-01 0.519063D-03 0.126227D+00 0.652856D-01 22 0.105065D+01 0.749948D-02 0.334289D-02 0.319780D-02 0.424388D-02 23 0.256454D+00 0.487938D-01 0.216429D-03 0.114925D+00 0.108004D+00 24 0.333520D+00 0.644995D-01 0.226340D+00 0.976083D-01 0.515777D+00 6 7 8 9 10 6 0.000000D+00 7 0.733077D-05 0.000000D+00 8 0.135511D-02 0.100012D-02 0.000000D+00 9 0.566804D-04 0.632128D-01 0.152376D-01 0.000000D+00 10 0.537726D-05 0.280206D-01 0.106280D-01 0.727626D-02 0.000000D+00 11 0.415476D-03 0.143900D-01 0.357042D-01 0.936917D-02 0.100781D-01 12 0.115435D-01 0.217569D-01 0.640686D-01 0.423912D-02 0.538989D-02 13 0.428967D-01 0.255667D-01 0.196818D-01 0.119700D-02 0.151766D-02 14 0.982189D-01 0.116430D-02 0.669588D-02 0.318883D-01 0.257142D-01 15 0.714702D-03 0.762533D-05 0.295121D-02 0.491553D-02 0.121118D-01 16 0.106429D-01 0.781052D-03 0.180100D-02 0.110724D-01 0.307435D-01 17 0.264301D+00 0.805161D-02 0.104907D-01 0.154535D-01 0.128390D-01 18 0.141651D-01 0.505723D-02 0.149112D-02 0.829470D-02 0.731916D-02 19 0.117328D+00 0.757294D-03 0.171149D-02 0.875673D-03 0.534187D-02 20 0.825700D-02 0.742803D-03 0.108073D-02 0.143718D-01 0.525033D-01 21 0.181614D+00 0.811583D-03 0.149731D-02 0.569211D-01 0.221453D+00 22 0.580628D+00 0.611112D-02 0.293434D-03 0.248449D-01 0.987071D-01 23 0.840237D+01 0.598661D-03 0.394015D-04 0.114223D-01 0.149526D-01 24 0.167165D+00 0.146644D-01 0.743915D-03 0.125838D+00 0.290260D-01 11 12 13 14 15 11 0.000000D+00 12 0.387041D-02 0.000000D+00 13 0.150487D-02 0.677387D-03 0.000000D+00 14 0.802635D-01 0.803424D-02 0.773283D-02 0.000000D+00 15 0.243489D-01 0.259162D-02 0.334023D-02 0.498497D-01 0.000000D+00 16 0.100839D+00 0.708409D-02 0.282466D-02 0.169715D+00 0.342672D-01 17 0.116717D-01 0.276588D-02 0.970150D-02 0.962861D-02 0.309316D-02 18 0.154532D-01 0.381806D-01 0.461882D-01 0.331996D-01 0.142421D-01 19 0.267983D-01 0.199071D-01 0.283554D-01 0.283537D-01 0.303582D-01 20 0.138010D-01 0.494635D-02 0.156803D-02 0.739976D-03 0.544663D-01 21 0.569746D-01 0.476138D-02 0.746285D-01 0.115899D+00 0.267061D-01 22 0.704422D-02 0.177194D-01 0.938579D-01 0.637767D-01 0.321449D-01 23 0.169196D-02 0.124231D-01 0.252082D-01 0.598288D-01 0.320413D-01 24 0.236112D-01 0.116814D+00 0.328482D-01 0.951694D-01 0.426316D+00 16 17 18 19 20 16 0.000000D+00 17 0.105335D-01 0.000000D+00 18 0.150140D-01 0.689529D-02 0.000000D+00 19 0.251855D-01 0.386588D-02 0.497196D-02 0.000000D+00 20 0.244092D-02 0.619221D-02 0.145193D-02 0.823535D-03 0.000000D+00 21 0.657327D-01 0.482865D-02 0.461096D-02 0.176519D-01 0.147552D-02 22 0.349566D-01 0.383533D-01 0.516970D-01 0.787639D-01 0.113781D-02 23 0.140027D+00 0.167044D+00 0.379552D-01 0.500640D-01 0.597565D-03 24 0.315328D+00 0.996681D-01 0.150143D+00 0.113236D+00 0.347307D+00 21 22 23 24 21 0.000000D+00 22 0.679145D-03 0.000000D+00 23 0.225995D-02 0.104881D-01 0.000000D+00 24 0.554312D-01 0.120492D+01 0.834773D-01 0.000000D+00 3rd Deriv. contributions to X Matrix (in cm^-1) ----------------------------------------------- 1 2 3 4 5 1 -0.183100D+03 2 -0.146217D+01 -0.445410D+02 3 -0.185644D+01 -0.194569D+03 -0.593336D+02 4 -0.102586D+01 -0.124284D+03 -0.727969D+02 -0.782108D+02 5 -0.505296D+00 -0.296669D+02 -0.180950D+02 -0.317111D+01 -0.120711D+03 6 0.461744D-01 -0.909632D+00 -0.866453D+00 -0.349519D+00 0.277826D-01 7 -0.283482D+00 0.200659D+02 0.300439D+02 0.513717D+01 0.281733D+02 8 0.180669D-01 0.250216D+02 0.207073D+02 0.232814D+02 0.740186D+01 9 0.210938D+02 0.291674D+02 0.410370D+02 0.428355D+01 0.440542D+02 10 0.612489D+02 0.530789D+01 0.405643D+01 0.353621D+01 0.569125D+02 11 0.139723D+02 0.205150D+02 0.193799D+02 0.314045D+02 0.196519D+02 12 0.157396D+01 0.396478D+02 0.355748D+02 0.458737D+02 0.641146D+01 13 0.540547D+02 0.217429D+02 0.181122D+02 0.381394D+02 0.797793D+01 14 0.190938D+02 0.135802D+02 0.145937D+02 0.131729D+02 0.112333D+02 15 0.594680D+00 0.328767D+01 0.384534D+01 0.149065D+01 0.459291D+01 16 0.434585D+02 0.437308D+01 0.396811D+01 0.505927D+01 0.114489D+02 17 0.486610D+01 0.196461D+02 0.207632D+02 0.129748D+02 0.240623D+02 18 0.684404D+00 0.360127D+02 0.335495D+02 0.383935D+02 0.207377D+02 19 0.105724D+01 0.195704D+02 0.148397D+02 0.326004D+02 0.853799D+01 20 0.146126D+02 0.200631D+01 0.156893D+01 0.282474D+01 0.135468D+01 21 0.917456D+03 0.305123D+01 0.130185D+01 0.698594D+01 0.110898D+02 22 0.139482D+03 0.285037D+01 0.342371D+01 0.148053D+01 0.426202D+01 23 0.261835D+02 0.581449D+01 0.524779D+01 0.583813D+01 0.591890D+01 24 0.657544D+02 0.232049D+02 0.277954D+02 0.110299D+02 0.424054D+02 6 7 8 9 10 6 -0.104914D+03 7 -0.118154D+00 -0.517867D+01 8 -0.433278D+00 -0.950477D+01 -0.281662D+01 9 -0.155290D+00 -0.550994D+01 -0.199748D+01 -0.130559D+02 10 -0.119250D+00 -0.407620D+01 -0.807841D+00 -0.191738D+02 -0.115554D+02 11 -0.137165D+00 -0.700728D+01 -0.800273D+01 -0.133814D+02 -0.989038D+01 12 0.152440D+01 -0.127662D+01 -0.613394D+01 -0.580877D+01 -0.623635D+01 13 0.469551D+01 -0.122322D+01 -0.281595D+01 -0.162924D+02 -0.206469D+02 14 0.128523D+02 -0.893030D+01 -0.705167D+01 -0.479050D+01 -0.837650D+01 15 0.946674D-01 -0.212049D+01 -0.144174D+01 -0.928797D+01 -0.353100D+01 16 0.133713D+01 -0.438973D+01 -0.311820D+01 -0.785183D+01 -0.171004D+02 17 0.513991D+02 -0.122541D+02 -0.332947D+01 -0.503420D+01 -0.354930D+01 18 0.319817D+01 -0.142150D+02 -0.276241D+02 -0.534214D+01 -0.226718D+01 19 0.245432D+02 -0.371036D+01 -0.136553D+02 -0.204159D+01 -0.149113D+01 20 0.542149D+00 -0.330874D+00 -0.360187D+00 -0.316062D+01 -0.168831D+01 21 0.967498D+01 -0.145810D+01 -0.199273D+01 -0.221483D+02 -0.612135D+02 22 0.281466D+02 -0.398146D+00 -0.618060D+00 -0.297665D+01 -0.932895D+01 23 0.479798D+03 -0.291078D+01 -0.208631D+01 -0.834913D+00 -0.203071D+01 24 0.169788D+02 -0.140157D+02 -0.361414D+01 -0.122374D+02 -0.208214D+02 11 12 13 14 15 11 -0.477063D+01 12 -0.114793D+02 -0.140022D+02 13 -0.177641D+02 -0.159552D+02 -0.812976D+01 14 -0.613727D+01 -0.461275D+01 -0.109135D+02 -0.302128D+01 15 -0.372685D+01 -0.297272D+01 -0.388125D+01 -0.781005D+01 -0.921951D+01 16 -0.597305D+01 -0.377554D+01 -0.139178D+02 -0.863037D+01 -0.206613D+02 17 -0.726111D+01 -0.132463D+02 -0.102522D+02 -0.108460D+02 -0.209128D+01 18 -0.901878D+01 -0.992428D+01 -0.644600D+01 -0.848821D+01 -0.123141D+01 19 -0.546863D+01 -0.837562D+01 -0.698560D+01 -0.867132D+01 -0.554083D+00 20 -0.887874D+00 -0.174469D+01 -0.166898D+01 -0.192745D+01 0.100372D+01 21 -0.158156D+02 -0.273767D+01 -0.640980D+02 -0.295863D+02 -0.694057D+01 22 -0.392907D+01 -0.981573D+00 -0.109223D+02 -0.408403D+01 0.304761D+01 23 -0.135891D-01 -0.266333D+01 -0.714959D+01 -0.124262D+02 0.270377D+00 24 -0.690473D+01 -0.440591D+01 -0.189300D+02 -0.126589D+02 0.109175D+02 16 17 18 19 20 16 -0.546162D+01 17 -0.404834D+01 -0.896089D+01 18 -0.218125D+01 -0.127208D+02 -0.706111D+01 19 -0.191194D+01 -0.155954D+02 -0.217681D+02 -0.653678D+01 20 -0.226660D+01 -0.178355D+01 -0.322483D+01 -0.234339D+01 -0.690924D+00 21 -0.510404D+02 -0.736894D+01 -0.454831D+01 -0.573089D+01 -0.619268D+02 22 -0.616341D+01 -0.511563D+01 -0.328631D+01 -0.259268D+01 -0.841098D+01 23 -0.252724D+01 -0.620360D+02 -0.869519D+01 -0.309129D+02 -0.386954D+01 24 -0.880759D+01 -0.147923D+02 -0.920529D+01 -0.746682D+01 -0.188482D+01 21 22 23 24 21 -0.891773D+03 22 -0.519185D+03 -0.234043D+02 23 -0.137177D+03 -0.114957D+03 -0.440407D+03 24 -0.989179D+02 -0.208182D+02 -0.299506D+02 -0.194958D+02 4th Deriv. contributions to X Matrix (in cm^-1) ----------------------------------------------- 1 2 3 4 5 1 0.971097D+02 2 0.730587D-01 0.236311D+02 3 0.125212D+00 0.104172D+03 0.319709D+02 4 0.311828D-01 0.664450D+02 0.388582D+02 0.413097D+02 5 0.156835D+00 0.155422D+02 0.993024D+01 0.143820D+01 0.625364D+02 6 -0.441447D-02 0.558017D-01 0.509441D-01 0.723735D-01 0.445119D-01 7 -0.574018D+00 -0.266419D+02 -0.336047D+02 -0.394318D+01 -0.479798D+02 8 -0.301058D+00 -0.367263D+02 -0.278199D+02 -0.483048D+02 -0.404094D+01 9 -0.224261D+02 -0.317711D+02 -0.434730D+02 -0.341262D+01 -0.310541D+02 10 -0.685810D+02 -0.627214D+01 -0.487515D+01 -0.370156D+01 -0.552821D+02 11 -0.161949D+02 -0.233386D+02 -0.207384D+02 -0.360930D+02 -0.217168D+02 12 -0.203402D+01 -0.453722D+02 -0.400454D+02 -0.434907D+02 -0.708441D+01 13 -0.581319D+02 -0.237282D+02 -0.204301D+02 -0.424025D+02 -0.900711D+01 14 -0.199667D+02 -0.140903D+02 -0.149221D+02 -0.135280D+02 -0.146606D+02 15 -0.983696D+00 -0.152592D+01 -0.172416D+01 -0.100272D+01 -0.574035D+00 16 -0.456813D+02 -0.513393D+01 -0.505759D+01 -0.593463D+01 -0.103110D+02 17 -0.477997D+01 -0.198998D+02 -0.216453D+02 -0.129814D+02 -0.259279D+02 18 -0.575408D+00 -0.365503D+02 -0.348433D+02 -0.408978D+02 -0.216004D+02 19 -0.100521D+01 -0.202023D+02 -0.159046D+02 -0.336270D+02 -0.774481D+01 20 -0.146062D+02 -0.139456D+01 -0.103737D+01 -0.203200D+01 -0.167422D+00 21 -0.922624D+03 -0.598590D+01 -0.666671D+01 -0.463701D+01 -0.422517D+01 22 -0.141573D+03 -0.291025D+01 -0.366118D+01 -0.139310D+01 -0.285551D+01 23 -0.266591D+02 -0.530532D+01 -0.547793D+01 -0.361037D+01 -0.527840D+01 24 -0.659789D+02 -0.232288D+02 -0.279203D+02 -0.104857D+02 -0.420522D+02 6 7 8 9 10 6 0.516061D+02 7 -0.115540D-01 0.112850D+01 8 -0.325348D+00 0.651308D+00 0.138912D+01 9 -0.247449D-01 0.343879D+01 0.342452D+00 0.512938D+01 10 -0.388355D-01 0.117910D+01 0.829811D-01 0.865873D+01 0.504430D+01 11 -0.829540D-01 0.161258D+01 0.286645D+01 0.639522D+01 0.552151D+01 12 -0.266999D+01 0.733740D+00 0.484239D+01 0.279257D+01 0.289971D+01 13 -0.634548D+01 0.816957D+00 0.168663D+01 0.108688D+02 0.146497D+02 14 -0.161409D+02 0.469427D+01 0.373263D+01 0.530687D+01 0.700477D+01 15 -0.129995D+00 0.423581D+00 0.644329D+00 0.362210D+00 -0.433488D+00 16 -0.164212D+01 0.150939D+01 0.142443D+01 0.538265D+01 0.117935D+02 17 -0.571983D+02 0.864873D+01 0.287383D+01 0.486620D+01 0.363188D+01 18 -0.354818D+01 0.945866D+01 0.204986D+02 0.508518D+01 0.228659D+01 19 -0.255958D+02 0.307475D+01 0.130630D+02 0.154642D+01 0.126229D+01 20 -0.537783D+00 -0.855100D-01 0.157603D+00 -0.140712D+00 0.515243D+00 21 -0.957687D+01 0.217678D+01 0.218437D+01 0.185128D+02 0.602244D+02 22 -0.275798D+02 -0.155619D+00 0.269627D+00 0.437655D+01 0.835769D+01 23 -0.472248D+03 0.155182D+01 0.293931D+01 0.131341D+01 0.196702D+01 24 -0.166611D+02 0.142787D+02 0.340290D+01 0.121167D+02 0.204010D+02 11 12 13 14 15 11 0.258090D+01 12 0.717009D+01 0.967041D+01 13 0.125775D+02 0.118907D+02 0.660324D+01 14 0.284960D+01 0.273822D+01 0.841079D+01 0.141900D+01 15 -0.907609D+00 0.182164D+00 -0.482641D-01 0.325780D+01 0.384973D+01 16 0.357255D+01 0.192733D+01 0.114204D+02 0.607101D+01 0.117656D+02 17 0.608451D+01 0.117078D+02 0.796546D+01 0.842022D+01 0.548724D+00 18 0.712613D+01 0.966475D+01 0.637837D+01 0.666709D+01 0.171038D+00 19 0.286551D+01 0.741432D+01 0.560481D+01 0.635403D+01 -0.347298D+00 20 0.563670D+00 0.189214D+01 0.178024D+01 0.414516D+00 -0.131269D+01 21 0.144644D+02 0.320461D+01 0.662048D+02 0.263397D+02 0.235859D+01 22 0.286377D+01 0.675350D+00 0.108794D+02 0.357568D+01 -0.370447D+01 23 0.551607D+00 0.222134D+01 0.531734D+01 0.117969D+02 -0.623785D+00 24 0.558032D+01 0.511147D+01 0.193053D+02 0.116126D+02 -0.120503D+02 16 17 18 19 20 16 0.285098D+01 17 0.315287D+01 0.819766D+01 18 0.261688D+01 0.135101D+02 0.821058D+01 19 0.175151D+01 0.157040D+02 0.209147D+02 0.519523D+01 20 0.742981D+00 0.972142D+00 0.133254D+01 0.154753D+01 0.599999D+00 21 0.552405D+02 0.827284D+01 0.423090D+01 0.400138D+01 0.544823D+02 22 0.725712D+01 0.556892D+01 0.551198D+00 0.166726D+01 0.773633D+01 23 0.356418D+01 0.717169D+02 0.856543D+01 0.392360D+02 0.389210D+01 24 0.782636D+01 0.158733D+02 0.846023D+01 0.582771D+01 0.175889D+01 21 22 23 24 21 0.858876D+03 22 0.505947D+03 0.231183D+02 23 0.134411D+03 0.117251D+03 0.472698D+03 24 0.951950D+02 0.217078D+02 0.328149D+02 0.179953D+02 Total Anharmonic X Matrix (in cm^-1) ------------------------------------ 1 2 3 4 5 1 -0.859907D+02 2 -0.138909D+01 -0.209100D+02 3 -0.173121D+01 -0.903976D+02 -0.273627D+02 4 -0.994661D+00 -0.578371D+02 -0.339377D+02 -0.369011D+02 5 -0.348402D+00 -0.141233D+02 -0.816300D+01 -0.173281D+01 -0.581750D+02 6 0.417599D-01 -0.853818D+00 -0.815504D+00 -0.277125D+00 0.723035D-01 7 -0.857194D+00 -0.535855D+01 -0.314304D+01 0.119747D+01 -0.192699D+02 8 -0.282361D+00 -0.109647D+02 -0.587040D+01 -0.248405D+02 0.344424D+01 9 -0.126802D+01 -0.254457D+01 -0.234050D+01 0.876721D+00 0.130905D+02 10 -0.711501D+01 -0.925719D+00 -0.806339D+00 -0.160105D+00 0.174868D+01 11 -0.218324D+01 -0.275108D+01 -0.131953D+01 -0.438332D+01 -0.180359D+01 12 -0.451844D+00 -0.559121D+01 -0.442048D+01 0.242945D+01 -0.654400D+00 13 -0.392830D+01 -0.193605D+01 -0.230404D+01 -0.418567D+01 -0.101401D+01 14 -0.825398D+00 -0.450230D+00 -0.291677D+00 -0.153437D-01 -0.313905D+01 15 -0.388310D+00 0.176386D+01 0.213384D+01 0.494384D+00 0.402106D+01 16 -0.211952D+01 -0.736990D+00 -0.108364D+01 -0.774069D+00 0.130198D+01 17 0.101524D+00 -0.181288D+00 -0.687784D+00 0.386824D-01 -0.131955D+01 18 0.114071D+00 -0.532219D+00 -0.759703D+00 -0.136804D+01 -0.474105D+00 19 0.601731D-01 -0.626435D+00 -0.923539D+00 -0.182082D+00 0.913845D+00 20 0.154227D+00 0.614224D+00 0.534215D+00 0.799175D+00 0.118768D+01 21 0.285058D+01 -0.292124D+01 -0.536435D+01 0.247515D+01 0.692996D+01 22 -0.104129D+01 -0.523748D-01 -0.234127D+00 0.906313D-01 0.141075D+01 23 -0.219121D+00 0.557967D+00 -0.229922D+00 0.234268D+01 0.748501D+00 24 0.108929D+00 0.406268D-01 0.101413D+00 0.641826D+00 0.868978D+00 6 7 8 9 10 6 -0.533082D+02 7 -0.129701D+00 -0.405017D+01 8 -0.757271D+00 -0.885247D+01 -0.142750D+01 9 -0.179978D+00 -0.200794D+01 -0.163979D+01 -0.792655D+01 10 -0.158081D+00 -0.286908D+01 -0.714232D+00 -0.105078D+02 -0.651114D+01 11 -0.219703D+00 -0.538031D+01 -0.510058D+01 -0.697677D+01 -0.435879D+01 12 -0.113404D+01 -0.521122D+00 -0.122748D+01 -0.301195D+01 -0.333125D+01 13 -0.160707D+01 -0.380701D+00 -0.110963D+01 -0.542244D+01 -0.599571D+01 14 -0.319037D+01 -0.423487D+01 -0.331235D+01 0.548255D+00 -0.134602D+01 15 -0.346124D-01 -0.169690D+01 -0.794458D+00 -0.892084D+01 -0.395238D+01 16 -0.294350D+00 -0.287956D+01 -0.169197D+01 -0.245811D+01 -0.527618D+01 17 -0.553486D+01 -0.359729D+01 -0.445149D+00 -0.152552D+00 0.954199D-01 18 -0.335845D+00 -0.475128D+01 -0.712399D+01 -0.248665D+00 0.267260D-01 19 -0.935336D+00 -0.634846D+00 -0.590587D+00 -0.494292D+00 -0.223499D+00 20 0.126230D-01 -0.415641D+00 -0.201504D+00 -0.328696D+01 -0.112057D+01 21 0.279723D+00 0.719492D+00 0.193134D+00 -0.357856D+01 -0.767654D+00 22 0.114740D+01 -0.547654D+00 -0.348139D+00 0.142474D+01 -0.872558D+00 23 0.159527D+02 -0.135836D+01 0.853044D+00 0.489924D+00 -0.487390D-01 24 0.484907D+00 0.277672D+00 -0.210490D+00 0.512564D-02 -0.391317D+00 11 12 13 14 15 11 -0.218973D+01 12 -0.430534D+01 -0.433174D+01 13 -0.518504D+01 -0.406382D+01 -0.152652D+01 14 -0.320740D+01 -0.186650D+01 -0.249495D+01 -0.160227D+01 15 -0.461011D+01 -0.278796D+01 -0.392617D+01 -0.450241D+01 -0.536978D+01 16 -0.229966D+01 -0.184112D+01 -0.249458D+01 -0.238965D+01 -0.886146D+01 17 -0.116493D+01 -0.153569D+01 -0.227702D+01 -0.241620D+01 -0.153946D+01 18 -0.187720D+01 -0.221349D+00 -0.214499D-01 -0.178791D+01 -0.104613D+01 19 -0.257632D+01 -0.941393D+00 -0.135244D+01 -0.228894D+01 -0.871023D+00 20 -0.310403D+00 0.152393D+00 0.112835D+00 -0.151219D+01 -0.254505D+00 21 -0.129426D+01 0.471697D+00 0.218137D+01 -0.313069D+01 -0.455527D+01 22 -0.105825D+01 -0.288503D+00 0.509547D-01 -0.444569D+00 -0.624717D+00 23 0.539710D+00 -0.429559D+00 -0.180704D+01 -0.569493D+00 -0.321366D+00 24 -0.130080D+01 0.822374D+00 0.408148D+00 -0.951194D+00 -0.706432D+00 16 17 18 19 20 16 -0.261064D+01 17 -0.884940D+00 -0.763229D+00 18 0.450645D+00 0.796239D+00 0.114947D+01 19 -0.135241D+00 0.112429D+00 -0.848451D+00 -0.134155D+01 20 -0.152117D+01 -0.805215D+00 -0.189084D+01 -0.795040D+00 -0.909252D-01 21 0.426585D+01 0.908733D+00 -0.312802D+00 -0.171186D+01 -0.744301D+01 22 0.112867D+01 0.491644D+00 -0.268341D+01 -0.846650D+00 -0.673508D+00 23 0.117697D+01 0.984797D+01 -0.918050D-01 0.837315D+01 0.231597D-01 24 -0.665898D+00 0.118068D+01 -0.594925D+00 -0.152588D+01 0.221374D+00 21 22 23 24 21 -0.328962D+02 22 -0.132367D+02 -0.285935D+00 23 -0.276392D+01 0.230461D+01 0.322909D+02 24 -0.366748D+01 0.209451D+01 0.294776D+01 -0.150050D+01 ================================================== Deperturbed terms for anharmonicity ================================================== Variational Matrix Definition ----------------------------- NOTE: Types of resonances: 1-2: Fermi resonance - TERM < v+1_i | H | v+2_j> 2-2: Darling-Dennison 2-2 res. - TERM < v+1_i+1_j | H | v+1_k+1_l> 1-1: Darling-Dennison 1-1 res. - TERM < v+1_i | H | v+1_j> 1-3: Darling-Dennison 1-3 res. - TERM < v+1_i | H | v+1_j+1_k+1_l> Type | State 1 | Off-Diagonal | State 2 -- -- -- -- -- -- 1-1 | 23(1) | | 22(1) | 0.28552D+03 | 0.13881D+02 | 0.23050D+03 -- -- -- -- -- -- 1-1 | 23(1) | | 21(1) | 0.28552D+03 | 0.32209D+02 | 0.20660D+03 -- -- -- -- -- -- 1-1 | 22(1) | | 21(1) | 0.23050D+03 | -0.16793D+03 | 0.20660D+03 -- -- -- -- -- -- 2-2 | 22(2) | | 21(2) | 0.46042D+03 | -0.61475D+01 | 0.34741D+03 -- -- -- -- -- -- 1-1 | 21(1) | | 20(1) | 0.20660D+03 | -0.51485D+02 | 0.37565D+03 -- -- -- -- -- -- 1-1 | 19(1) | | 18(1) | 0.70756D+03 | 0.17593D+02 | 0.74556D+03 -- -- -- -- -- -- 1-1 | 16(1) | | 14(1) | 0.98559D+03 | -0.96812D+01 | 0.10541D+04 -- -- -- -- -- -- 2-2 | 16(2) | | 15(2) | 0.19660D+04 | -0.65883D+01 | 0.20200D+04 -- -- -- -- -- -- 1-2 | 15(1) | | 18(1) 21(1) | 0.10154D+04 | 0.32003D+01 | 0.95185D+03 -- -- -- -- -- -- 1-1 | 14(1) | | 13(1) | 0.10541D+04 | -0.14950D+02 | 0.11244D+04 -- -- -- -- -- -- 1-1 | 11(1) | | 10(1) | 0.12718D+04 | -0.19235D+02 | 0.13352D+04 -- -- -- -- -- -- 1-1 | 11(1) | | 9(1) | 0.12718D+04 | 0.11903D+02 | 0.13685D+04 -- -- -- -- -- -- 1-2 | 10(1) | | 14(1) 21(1) | 0.13352D+04 | -0.10745D+02 | 0.12575D+04 -- -- -- -- -- -- 1-1 | 10(1) | | 9(1) | 0.13352D+04 | -0.28985D+02 | 0.13685D+04 -- -- -- -- -- -- 2-2 | 10(2) | | 9(2) | 0.26575D+04 | -0.71193D+01 | 0.27212D+04 -- -- -- -- -- -- 1-2 | 8(1) | | 18(1) 19(1) | 0.14360D+04 | 0.91635D+01 | 0.14523D+04 -- -- -- -- -- -- 1-2 | 5(1) | | 7(2) | 0.28765D+04 | 0.29630D+02 | 0.29211D+04 -- -- -- -- -- -- 1-1 | 5(1) | | 3(1) | 0.28765D+04 | -0.51726D+01 | 0.29561D+04 -- -- -- -- -- -- 1-2 | 4(1) | | 8(2) | 0.29151D+04 | 0.42312D+02 | 0.28692D+04 -- -- -- -- -- -- 1-1 | 4(1) | | 3(1) | 0.29151D+04 | 0.10961D+02 | 0.29561D+04 -- -- -- -- -- -- 1-1 | 4(1) | | 2(1) | 0.29151D+04 | -0.21464D+02 | 0.29713D+04 -- -- -- -- -- -- 2-2 | 4(2) | | 3(2) | 0.57565D+04 | -0.18076D+02 | 0.58575D+04 -- -- -- -- -- -- 1-1 | 3(1) | | 2(1) | 0.29561D+04 | -0.93549D+01 | 0.29713D+04 -- -- -- -- -- -- 2-2 | 3(2) | | 2(2) | 0.58575D+04 | -0.45195D+02 | 0.59008D+04 Projection of DVPT2 states on New Variational States ---------------------------------------------------- NOTE: Only states with projection lower than 80% are shown below. ## LOW CHANGES WITH RESPECT TO THE DEPERTURBED STATES (<=50%) ## State |21(1)> has overlap of 53.5% with state 4 State |20(1)> has overlap of 55.2% with state 5 State |10(1)> has overlap of 65.1% with state 15 State |9(1)> has overlap of 69.8% with state 16 State |5(1)> has overlap of 80.0% with state 20 State |4(1)> has overlap of 56.2% with state 21 State |3(1)> has overlap of 78.4% with state 22 State |2(1)> has overlap of 66.5% with state 23 State |8(2)> has overlap of 71.4% with state 177 State |7(2)> has overlap of 78.5% with state 195 State |3(2)> has overlap of 67.1% with state 277 State |2(2)> has overlap of 70.6% with state 300 ## HIGH CHANGES WITH RESPECT TO THE DEPERTURBED STATES ## Highest overlap with available state (24.3% vs 43.5%). State |22(1)> has overlap of 24.3% with state 3 Vibrational Energies (cm^-1) ---------------------------- Mode(n) E(depert.) E(after diag.) 2(1) 2971.294 2986.216 3(1) 2956.122 2952.127 4(1) 2915.144 2931.046 5(1) 2876.527 2861.505 8(1) 1436.044 1431.918 9(1) 1368.502 1388.975 10(1) 1335.246 1321.737 11(1) 1271.841 1266.973 13(1) 1124.397 1127.469 14(1) 1054.052 1052.354 15(1) 1015.357 1015.518 16(1) 985.590 984.217 18(1) 745.564 752.457 19(1) 707.557 700.663 20(1) 375.647 348.795 21(1) 206.600 41.392 22(1) 230.497 419.410 23(1) 285.516 288.663 2(2) 5900.768 5929.788 3(2) 5857.518 5832.095 4(2) 5756.487 5752.889 7(2) 2921.073 2935.633 8(2) 2869.232 2842.866 9(2) 2721.151 2721.938 10(2) 2657.471 2656.684 15(2) 2019.975 2020.767 16(2) 1965.959 1965.167 21(2) 347.407 347.073 22(2) 460.423 460.756 19(1) 18(1) 1452.272 1456.397 21(1) 14(1) 1257.521 1255.426 21(1) 18(1) 951.850 951.690 ================================================== Anharmonic Zero Point Energy ================================================== Anharmonic X0 Term ------------------ U term : cm-1 = -0.26155 ; Kcal/mol = -0.001 ; KJ/mol = -0.003 Coriolis : cm-1 = -3.69917 ; Kcal/mol = -0.011 ; KJ/mol = -0.044 Anharmonic : cm-1 = -11.05218 ; Kcal/mol = -0.032 ; KJ/mol = -0.132 Total X0 : cm-1 = -15.01290 ; Kcal/mol = -0.043 ; KJ/mol = -0.180 Anharmonic Zero Point Energy ---------------------------- Harmonic : cm-1 = 17466.29506 ; Kcal/mol = 49.939 ; KJ/mol = 208.943 Anharmonic Pot.: cm-1 = -235.21676 ; Kcal/mol = -0.673 ; KJ/mol = -2.814 Watson+Coriolis: cm-1 = 5.88489 ; Kcal/mol = 0.017 ; KJ/mol = 0.070 Total Anharm : cm-1 = 17236.96319 ; Kcal/mol = 49.283 ; KJ/mol = 206.200 ================================================== Vibrational Energies at Anharmonic Level ================================================== Units: Vibrational energies and rotational constants in cm^-1. NOTE: Transition energies are given with respect to the ground state. NOTE: H and L indicates if there is a high or low overlap with the state to which it is assigned. In absence of indicator, the state is unchanged or nearly unchanged after variational correction. Reference Data -------------- E(harm) E(anharm) Aa(x) Ba(y) Ca(z) Equilibrium Geometry 0.892321 0.078436 0.075442 Ground State 17466.295 17236.963 0.882307 0.077837 0.074856 Fundamental Bands ----------------- Mode(n) Status E(harm) E(anharm) Aa(x) Ba(y) Ca(z) 1(1) active 3825.070 3642.233 0.880809 0.077820 0.074838 H 2(1) active 3111.712 2986.216 0.881821 0.077849 0.074865 H 3(1) active 3091.874 2952.127 0.881906 0.077841 0.074865 H 4(1) active 3048.598 2931.046 0.881261 0.077862 0.074874 H 5(1) active 3001.029 2861.505 0.880703 0.077912 0.074910 6(1) active 2661.201 2555.351 0.880082 0.077836 0.074860 7(1) active 1506.033 1464.587 0.880302 0.077857 0.074961 8(1) active 1474.692 1431.918 0.880528 0.077839 0.074927 H 9(1) active 1403.658 1388.975 0.882576 0.077799 0.074682 H 10(1) active 1372.804 1321.737 0.882263 0.077782 0.074826 11(1) active 1307.784 1266.973 0.881145 0.077798 0.074836 12(1) active 1263.603 1237.565 0.880653 0.077810 0.074767 13(1) active 1151.826 1127.469 0.881790 0.077801 0.074854 14(1) active 1079.166 1052.354 0.886912 0.077737 0.074831 15(1) active 1047.088 1015.518 0.877882 0.077545 0.074632 16(1) active 1005.854 984.217 0.876776 0.077680 0.074590 17(1) active 870.790 864.779 0.881657 0.077731 0.074776 18(1) active 756.056 752.457 0.881614 0.077646 0.074648 19(1) active 714.762 700.663 0.881742 0.077628 0.074647 H 20(1) active 384.038 348.795 0.884538 0.077735 0.074749 H 21(1) active 287.128 41.392 0.884074 0.077821 0.074834 L 22(1) active 237.473 419.410 0.901328 0.077861 0.074811 23(1) active 201.775 288.663 0.883078 0.077853 0.074830 24(1) active 128.576 125.670 0.859897 0.077835 0.074958 Overtones --------- Mode(n) E(harm) E(anharm) Aa(x) Ba(y) Ca(z) 1(2) 7650.141 7112.485 0.879312 0.077803 0.074820 H 2(2) 6223.425 5929.788 0.881334 0.077861 0.074875 H 3(2) 6183.749 5832.095 0.881505 0.077846 0.074875 4(2) 6097.195 5752.889 0.880215 0.077887 0.074892 5(2) 6002.057 5636.704 0.879099 0.077987 0.074964 6(2) 5322.402 5004.086 0.877856 0.077836 0.074864 H 7(2) 3012.066 2935.633 0.878296 0.077878 0.075067 H 8(2) 2949.385 2842.866 0.878748 0.077841 0.074997 9(2) 2807.315 2721.938 0.882845 0.077761 0.074509 10(2) 2745.608 2656.684 0.882220 0.077728 0.074796 11(2) 2615.568 2539.303 0.879984 0.077759 0.074816 12(2) 2527.206 2466.467 0.879000 0.077783 0.074677 13(2) 2303.653 2245.741 0.881274 0.077765 0.074851 14(2) 2158.333 2104.900 0.891517 0.077637 0.074805 15(2) 2094.175 2020.767 0.873457 0.077253 0.074407 16(2) 2011.707 1965.167 0.871244 0.077523 0.074324 17(2) 1741.580 1728.032 0.881007 0.077626 0.074696 18(2) 1512.112 1493.426 0.880920 0.077456 0.074439 19(2) 1429.524 1412.430 0.881176 0.077420 0.074439 20(2) 768.076 751.111 0.886769 0.077634 0.074643 21(2) 574.256 347.073 0.885842 0.077806 0.074813 22(2) 474.947 460.756 0.920349 0.077885 0.074765 23(2) 403.549 635.614 0.883849 0.077870 0.074804 24(2) 257.152 248.339 0.837487 0.077834 0.075059 Combination Bands ----------------- Mode(n) Mode(n) E(harm) E(anharm) Aa(x) Ba(y) Ca(z) 2(1) 1(1) 6936.783 6612.138 0.880323 0.077832 0.074847 3(1) 1(1) 6916.945 6596.624 0.880408 0.077824 0.074847 3(1) 2(1) 6203.587 5837.018 0.881420 0.077853 0.074875 4(1) 1(1) 6873.668 6556.383 0.879763 0.077845 0.074856 4(1) 2(1) 6160.310 5828.601 0.880775 0.077874 0.074883 4(1) 3(1) 6140.472 5837.328 0.880860 0.077867 0.074884 5(1) 1(1) 6826.099 6518.412 0.879205 0.077895 0.074892 5(1) 2(1) 6112.741 5833.698 0.880216 0.077924 0.074919 5(1) 3(1) 6092.903 5824.486 0.880302 0.077917 0.074920 5(1) 4(1) 6049.626 5789.939 0.879657 0.077937 0.074928 6(1) 1(1) 6486.271 6197.626 0.878584 0.077819 0.074842 6(1) 2(1) 5772.913 5525.791 0.879595 0.077848 0.074869 6(1) 3(1) 5753.075 5510.657 0.879681 0.077841 0.074869 6(1) 4(1) 5709.799 5470.219 0.879035 0.077861 0.074878 6(1) 5(1) 5662.230 5431.951 0.878477 0.077911 0.074914 7(1) 1(1) 5331.104 5105.963 0.878804 0.077840 0.074943 7(1) 2(1) 4617.745 4430.522 0.879815 0.077870 0.074971 7(1) 3(1) 4597.907 4417.565 0.879901 0.077862 0.074971 7(1) 4(1) 4554.631 4380.929 0.879255 0.077883 0.074980 7(1) 5(1) 4507.062 4321.844 0.878697 0.077933 0.075016 7(1) 6(1) 4167.234 4019.808 0.878076 0.077857 0.074965 8(1) 1(1) 5299.763 5077.995 0.879030 0.077822 0.074909 8(1) 2(1) 4586.405 4396.373 0.880041 0.077851 0.074936 8(1) 3(1) 4566.567 4386.295 0.880127 0.077844 0.074936 8(1) 4(1) 4523.290 4326.348 0.879481 0.077864 0.074945 8(1) 5(1) 4475.721 4316.015 0.878923 0.077914 0.074981 8(1) 6(1) 4135.893 3990.638 0.878302 0.077838 0.074931 8(1) 7(1) 2980.726 2891.778 0.878522 0.077860 0.075032 9(1) 1(1) 5228.728 5009.468 0.881078 0.077782 0.074664 9(1) 2(1) 4515.370 4337.252 0.882090 0.077811 0.074692 9(1) 3(1) 4495.532 4322.283 0.882175 0.077804 0.074692 9(1) 4(1) 4452.255 4284.523 0.881530 0.077824 0.074700 9(1) 5(1) 4404.686 4258.120 0.880972 0.077874 0.074736 9(1) 6(1) 4064.858 3923.674 0.880351 0.077798 0.074686 9(1) 7(1) 2909.691 2831.081 0.880571 0.077820 0.074788 9(1) 8(1) 2878.350 2802.906 0.880797 0.077801 0.074753 10(1) 1(1) 5197.874 4970.365 0.880766 0.077765 0.074808 10(1) 2(1) 4484.516 4305.615 0.881777 0.077795 0.074835 10(1) 3(1) 4464.678 4290.562 0.881862 0.077787 0.074835 10(1) 4(1) 4421.402 4250.231 0.881217 0.077808 0.074844 10(1) 5(1) 4373.833 4213.522 0.880659 0.077858 0.074880 10(1) 6(1) 4034.005 3890.440 0.880038 0.077782 0.074830 10(1) 7(1) 2878.837 2796.964 0.880258 0.077803 0.074931 10(1) 8(1) 2847.496 2770.576 0.880484 0.077785 0.074897 10(1) 9(1) 2776.461 2693.241 0.882532 0.077745 0.074652 11(1) 1(1) 5132.854 4911.891 0.879648 0.077781 0.074818 11(1) 2(1) 4419.496 4240.384 0.880659 0.077810 0.074846 11(1) 3(1) 4399.658 4226.643 0.880744 0.077802 0.074846 11(1) 4(1) 4356.382 4182.602 0.880099 0.077823 0.074854 11(1) 5(1) 4308.813 4146.564 0.879541 0.077873 0.074890 11(1) 6(1) 3968.985 3826.973 0.878920 0.077797 0.074840 11(1) 7(1) 2813.817 2731.048 0.879140 0.077818 0.074942 11(1) 8(1) 2782.476 2702.784 0.879366 0.077800 0.074907 11(1) 9(1) 2711.442 2633.366 0.881414 0.077760 0.074663 11(1) 10(1) 2680.588 2602.729 0.881102 0.077744 0.074806 12(1) 1(1) 5088.674 4879.347 0.879156 0.077793 0.074749 12(1) 2(1) 4375.316 4203.268 0.880167 0.077822 0.074776 12(1) 3(1) 4355.478 4189.266 0.880252 0.077814 0.074776 12(1) 4(1) 4312.201 4155.139 0.879607 0.077835 0.074785 12(1) 5(1) 4264.632 4113.438 0.879049 0.077885 0.074821 12(1) 6(1) 3924.804 3791.782 0.878428 0.077809 0.074771 12(1) 7(1) 2769.636 2701.631 0.878648 0.077831 0.074872 12(1) 8(1) 2738.296 2672.381 0.878874 0.077812 0.074837 12(1) 9(1) 2667.261 2603.056 0.880922 0.077772 0.074593 12(1) 10(1) 2636.407 2569.480 0.880610 0.077756 0.074736 12(1) 11(1) 2571.387 2505.101 0.879492 0.077771 0.074747 13(1) 1(1) 4976.897 4762.702 0.880293 0.077784 0.074836 13(1) 2(1) 4263.539 4093.755 0.881304 0.077813 0.074863 13(1) 3(1) 4243.701 4078.214 0.881389 0.077806 0.074863 13(1) 4(1) 4200.424 4035.356 0.880744 0.077826 0.074872 13(1) 5(1) 4152.855 3999.910 0.880186 0.077876 0.074908 13(1) 6(1) 3813.027 3678.141 0.879565 0.077800 0.074858 13(1) 7(1) 2657.859 2588.603 0.879785 0.077822 0.074959 13(1) 8(1) 2626.519 2559.331 0.880011 0.077803 0.074924 13(1) 9(1) 2555.484 2487.477 0.882059 0.077763 0.074680 13(1) 10(1) 2524.630 2453.648 0.881747 0.077747 0.074823 13(1) 11(1) 2459.610 2391.053 0.880629 0.077762 0.074834 13(1) 12(1) 2415.430 2357.898 0.880137 0.077774 0.074764 14(1) 1(1) 4904.237 4695.460 0.885414 0.077720 0.074813 14(1) 2(1) 4190.879 4024.896 0.886426 0.077749 0.074840 14(1) 3(1) 4171.041 4009.882 0.886511 0.077741 0.074840 14(1) 4(1) 4127.764 3969.181 0.885866 0.077762 0.074849 14(1) 5(1) 4080.195 3927.440 0.885308 0.077812 0.074885 14(1) 6(1) 3740.367 3606.213 0.884687 0.077736 0.074835 14(1) 7(1) 2585.199 2514.404 0.884907 0.077758 0.074936 14(1) 8(1) 2553.859 2486.784 0.885133 0.077739 0.074901 14(1) 9(1) 2482.824 2423.103 0.887181 0.077699 0.074657 14(1) 10(1) 2451.970 2387.953 0.886868 0.077683 0.074801 14(1) 11(1) 2386.950 2322.686 0.885750 0.077698 0.074811 14(1) 12(1) 2342.770 2289.751 0.885258 0.077710 0.074741 14(1) 13(1) 2230.993 2175.954 0.886396 0.077701 0.074828 15(1) 1(1) 4872.158 4657.202 0.876385 0.077528 0.074614 15(1) 2(1) 4158.800 3988.415 0.877396 0.077557 0.074641 15(1) 3(1) 4138.962 3973.613 0.877481 0.077549 0.074641 15(1) 4(1) 4095.685 3930.996 0.876836 0.077570 0.074650 15(1) 5(1) 4048.116 3895.905 0.876278 0.077620 0.074686 15(1) 6(1) 3708.288 3570.674 0.875657 0.077544 0.074636 15(1) 7(1) 2553.121 2478.247 0.875877 0.077565 0.074737 15(1) 8(1) 2521.780 2450.607 0.876103 0.077547 0.074702 15(1) 9(1) 2450.745 2374.939 0.878151 0.077507 0.074458 15(1) 10(1) 2419.891 2346.651 0.877838 0.077490 0.074602 15(1) 11(1) 2354.871 2282.588 0.876720 0.077506 0.074612 15(1) 12(1) 2310.691 2250.135 0.876228 0.077518 0.074542 15(1) 13(1) 2198.914 2135.828 0.877366 0.077509 0.074629 15(1) 14(1) 2126.254 2064.907 0.882487 0.077445 0.074606 16(1) 1(1) 4830.924 4625.704 0.875278 0.077663 0.074572 16(1) 2(1) 4117.566 3956.147 0.876289 0.077692 0.074599 16(1) 3(1) 4097.728 3940.628 0.876375 0.077684 0.074600 16(1) 4(1) 4054.451 3899.961 0.875729 0.077705 0.074608 16(1) 5(1) 4006.882 3863.419 0.875171 0.077755 0.074644 16(1) 6(1) 3667.054 3540.647 0.874550 0.077679 0.074594 16(1) 7(1) 2511.887 2447.298 0.874770 0.077701 0.074696 16(1) 8(1) 2480.546 2419.942 0.874996 0.077682 0.074661 16(1) 9(1) 2409.511 2351.634 0.877045 0.077642 0.074416 16(1) 10(1) 2378.657 2315.561 0.876732 0.077626 0.074560 16(1) 11(1) 2313.638 2255.132 0.875614 0.077641 0.074570 16(1) 12(1) 2269.457 2221.314 0.875122 0.077653 0.074501 16(1) 13(1) 2157.680 2107.493 0.876259 0.077644 0.074588 16(1) 14(1) 2085.020 2037.253 0.881381 0.077580 0.074565 16(1) 15(1) 2052.941 1992.086 0.872351 0.077388 0.074366 17(1) 1(1) 4695.861 4507.114 0.880159 0.077714 0.074758 17(1) 2(1) 3982.502 3835.892 0.881171 0.077744 0.074785 17(1) 3(1) 3962.664 3820.213 0.881256 0.077736 0.074785 17(1) 4(1) 3919.388 3779.962 0.880611 0.077757 0.074794 17(1) 5(1) 3871.819 3739.987 0.880053 0.077807 0.074830 17(1) 6(1) 3531.991 3414.596 0.879432 0.077731 0.074780 17(1) 7(1) 2376.823 2325.769 0.879652 0.077752 0.074881 17(1) 8(1) 2345.483 2300.378 0.879878 0.077734 0.074846 17(1) 9(1) 2274.448 2233.129 0.881926 0.077694 0.074602 17(1) 10(1) 2243.594 2200.121 0.881613 0.077677 0.074746 17(1) 11(1) 2178.574 2135.455 0.880495 0.077693 0.074756 17(1) 12(1) 2134.393 2100.809 0.880003 0.077705 0.074686 17(1) 13(1) 2022.616 1986.899 0.881140 0.077696 0.074773 17(1) 14(1) 1949.956 1916.415 0.886262 0.077632 0.074751 17(1) 15(1) 1917.878 1878.597 0.877232 0.077440 0.074552 17(1) 16(1) 1876.644 1849.485 0.876126 0.077575 0.074510 18(1) 1(1) 4581.126 4387.911 0.880116 0.077629 0.074630 18(1) 2(1) 3867.768 3716.325 0.881127 0.077659 0.074657 18(1) 3(1) 3847.930 3700.926 0.881213 0.077651 0.074657 18(1) 4(1) 3804.654 3659.340 0.880568 0.077672 0.074666 18(1) 5(1) 3757.085 3621.617 0.880009 0.077722 0.074702 18(1) 6(1) 3417.257 3300.579 0.879388 0.077646 0.074652 18(1) 7(1) 2262.089 2205.399 0.879608 0.077667 0.074753 18(1) 8(1) 2230.748 2174.483 0.879834 0.077649 0.074718 18(1) 9(1) 2159.714 2113.817 0.881883 0.077609 0.074474 18(1) 10(1) 2128.860 2080.837 0.881570 0.077592 0.074618 18(1) 11(1) 2063.840 2015.527 0.880452 0.077607 0.074628 18(1) 12(1) 2019.659 1982.908 0.879960 0.077620 0.074558 18(1) 13(1) 1907.882 1869.939 0.881097 0.077611 0.074645 18(1) 14(1) 1835.222 1797.828 0.886219 0.077547 0.074622 18(1) 15(1) 1803.144 1759.875 0.877189 0.077354 0.074423 18(1) 16(1) 1761.910 1731.605 0.876082 0.077489 0.074382 18(1) 17(1) 1626.846 1611.139 0.880964 0.077541 0.074568 19(1) 1(1) 4539.832 4349.850 0.880244 0.077611 0.074629 19(1) 2(1) 3826.474 3678.224 0.881255 0.077641 0.074657 19(1) 3(1) 3806.636 3662.755 0.881341 0.077633 0.074657 19(1) 4(1) 3763.360 3622.519 0.880695 0.077654 0.074666 19(1) 5(1) 3715.791 3584.997 0.880137 0.077704 0.074702 19(1) 6(1) 3375.963 3261.973 0.879516 0.077628 0.074651 19(1) 7(1) 2220.795 2171.509 0.879736 0.077649 0.074753 19(1) 8(1) 2189.454 2143.010 0.879962 0.077631 0.074718 19(1) 9(1) 2118.419 2075.565 0.882011 0.077591 0.074474 19(1) 10(1) 2087.566 2042.580 0.881698 0.077574 0.074617 19(1) 11(1) 2022.546 1976.821 0.880580 0.077590 0.074628 19(1) 12(1) 1978.365 1944.180 0.880088 0.077602 0.074558 19(1) 13(1) 1866.588 1830.601 0.881225 0.077593 0.074645 19(1) 14(1) 1793.928 1759.320 0.886347 0.077529 0.074622 19(1) 15(1) 1761.849 1722.043 0.877317 0.077337 0.074423 19(1) 16(1) 1720.615 1693.012 0.876210 0.077472 0.074382 19(1) 17(1) 1585.552 1572.448 0.881092 0.077523 0.074567 19(1) 18(1) 1470.818 1456.397 0.881048 0.077438 0.074439 20(1) 1(1) 4209.108 4018.034 0.883041 0.077718 0.074732 20(1) 2(1) 3495.750 3347.555 0.884052 0.077748 0.074759 20(1) 3(1) 3475.912 3332.302 0.884137 0.077740 0.074759 20(1) 4(1) 3432.636 3291.590 0.883492 0.077761 0.074768 20(1) 5(1) 3385.067 3253.361 0.882934 0.077811 0.074804 20(1) 6(1) 3045.239 2931.011 0.882313 0.077735 0.074753 20(1) 7(1) 1890.071 1839.818 0.882533 0.077756 0.074855 20(1) 8(1) 1858.730 1811.489 0.882759 0.077738 0.074820 20(1) 9(1) 1787.695 1740.862 0.884807 0.077698 0.074576 20(1) 10(1) 1756.842 1709.773 0.884494 0.077681 0.074719 20(1) 11(1) 1691.822 1647.177 0.883376 0.077696 0.074730 20(1) 12(1) 1647.641 1613.364 0.882884 0.077708 0.074660 20(1) 13(1) 1535.864 1500.156 0.884022 0.077700 0.074747 20(1) 14(1) 1463.204 1428.187 0.889143 0.077635 0.074724 20(1) 15(1) 1431.125 1390.749 0.880113 0.077443 0.074525 20(1) 16(1) 1389.891 1359.716 0.879007 0.077578 0.074484 20(1) 17(1) 1254.828 1239.621 0.883888 0.077630 0.074669 20(1) 18(1) 1140.094 1119.319 0.883845 0.077545 0.074541 20(1) 19(1) 1098.800 1082.408 0.883973 0.077527 0.074541 21(1) 1(1) 4112.198 3851.683 0.882577 0.077804 0.074816 21(1) 2(1) 3398.840 3174.972 0.883588 0.077834 0.074844 21(1) 3(1) 3379.002 3157.357 0.883674 0.077826 0.074844 21(1) 4(1) 3335.726 3124.219 0.883028 0.077847 0.074853 21(1) 5(1) 3288.157 3090.056 0.882470 0.077897 0.074889 21(1) 6(1) 2948.329 2762.231 0.881849 0.077821 0.074838 21(1) 7(1) 1793.161 1671.906 0.882069 0.077842 0.074940 21(1) 8(1) 1761.820 1642.836 0.882295 0.077824 0.074905 21(1) 9(1) 1690.786 1571.523 0.884344 0.077784 0.074661 21(1) 10(1) 1659.932 1541.078 0.884031 0.077767 0.074804 21(1) 11(1) 1594.912 1477.146 0.882913 0.077783 0.074815 21(1) 12(1) 1550.731 1444.636 0.882421 0.077795 0.074745 21(1) 13(1) 1438.954 1333.178 0.883558 0.077786 0.074832 21(1) 14(1) 1366.294 1255.426 0.888680 0.077722 0.074809 21(1) 15(1) 1334.216 1217.402 0.879650 0.077529 0.074610 21(1) 16(1) 1292.982 1196.456 0.878543 0.077665 0.074568 21(1) 17(1) 1157.918 1072.288 0.883425 0.077716 0.074754 21(1) 18(1) 1043.184 951.690 0.883381 0.077631 0.074626 21(1) 19(1) 1001.890 912.444 0.883509 0.077613 0.074626 21(1) 20(1) 671.166 574.803 0.886306 0.077720 0.074728 22(1) 1(1) 4062.544 3871.689 0.899830 0.077844 0.074793 22(1) 2(1) 3349.186 3201.739 0.900842 0.077873 0.074820 22(1) 3(1) 3329.348 3186.385 0.900927 0.077865 0.074820 22(1) 4(1) 3286.071 3145.732 0.900282 0.077886 0.074829 22(1) 5(1) 3238.502 3108.435 0.899724 0.077936 0.074865 22(1) 6(1) 2898.674 2786.996 0.899103 0.077860 0.074815 22(1) 7(1) 1743.506 1694.536 0.899323 0.077881 0.074916 22(1) 8(1) 1712.166 1666.193 0.899549 0.077863 0.074881 22(1) 9(1) 1641.131 1600.424 0.901597 0.077823 0.074637 22(1) 10(1) 1610.277 1564.871 0.901284 0.077806 0.074780 22(1) 11(1) 1545.257 1501.280 0.900166 0.077822 0.074791 22(1) 12(1) 1501.077 1467.774 0.899674 0.077834 0.074721 22(1) 13(1) 1389.300 1354.945 0.900812 0.077825 0.074808 22(1) 14(1) 1316.640 1284.105 0.905933 0.077761 0.074785 22(1) 15(1) 1284.561 1245.230 0.896903 0.077569 0.074586 22(1) 16(1) 1243.327 1217.216 0.895797 0.077704 0.074545 22(1) 17(1) 1108.263 1095.768 0.900678 0.077756 0.074730 22(1) 18(1) 993.529 973.377 0.900635 0.077670 0.074602 22(1) 19(1) 952.235 937.207 0.900763 0.077653 0.074602 22(1) 20(1) 621.511 605.470 0.903559 0.077759 0.074704 22(1) 21(1) 524.601 423.860 0.903096 0.077846 0.074789 23(1) 1(1) 4026.845 3927.530 0.881581 0.077836 0.074812 23(1) 2(1) 3313.487 3257.368 0.882592 0.077865 0.074839 23(1) 3(1) 3293.649 3241.408 0.882677 0.077858 0.074839 23(1) 4(1) 3250.372 3203.003 0.882032 0.077878 0.074848 23(1) 5(1) 3202.803 3162.792 0.881474 0.077929 0.074884 23(1) 6(1) 2862.976 2856.820 0.880853 0.077853 0.074834 23(1) 7(1) 1707.808 1748.745 0.881073 0.077874 0.074935 23(1) 8(1) 1676.467 1722.413 0.881299 0.077855 0.074901 23(1) 9(1) 1605.432 1654.508 0.883347 0.077815 0.074656 23(1) 10(1) 1574.579 1620.714 0.883034 0.077799 0.074800 23(1) 11(1) 1509.559 1557.897 0.881916 0.077814 0.074810 23(1) 12(1) 1465.378 1522.652 0.881424 0.077826 0.074741 23(1) 13(1) 1353.601 1408.106 0.882562 0.077817 0.074828 23(1) 14(1) 1280.941 1338.999 0.887683 0.077753 0.074805 23(1) 15(1) 1248.862 1300.552 0.878653 0.077561 0.074606 23(1) 16(1) 1207.628 1272.283 0.877547 0.077696 0.074564 23(1) 17(1) 1072.565 1160.143 0.882428 0.077748 0.074750 23(1) 18(1) 957.831 1030.988 0.882385 0.077663 0.074622 23(1) 19(1) 916.537 1001.446 0.882513 0.077645 0.074621 23(1) 20(1) 585.813 661.186 0.885309 0.077752 0.074724 23(1) 21(1) 488.903 489.352 0.884846 0.077838 0.074808 23(1) 22(1) 439.248 518.318 0.902099 0.077877 0.074785 24(1) 1(1) 3953.647 3768.012 0.858399 0.077818 0.074940 24(1) 2(1) 3240.288 3097.005 0.859411 0.077848 0.074967 24(1) 3(1) 3220.450 3081.893 0.859496 0.077840 0.074967 24(1) 4(1) 3177.174 3041.456 0.858851 0.077861 0.074976 24(1) 5(1) 3129.605 3003.066 0.858293 0.077911 0.075012 24(1) 6(1) 2789.777 2681.506 0.857672 0.077835 0.074962 24(1) 7(1) 1634.609 1590.535 0.857892 0.077856 0.075063 24(1) 8(1) 1603.269 1561.503 0.858118 0.077838 0.075028 24(1) 9(1) 1532.234 1494.177 0.860166 0.077798 0.074784 24(1) 10(1) 1501.380 1460.525 0.859853 0.077781 0.074928 24(1) 11(1) 1436.360 1396.210 0.858735 0.077797 0.074938 24(1) 12(1) 1392.179 1364.058 0.858243 0.077809 0.074868 24(1) 13(1) 1280.402 1250.475 0.859381 0.077800 0.074955 24(1) 14(1) 1207.742 1178.771 0.864502 0.077736 0.074932 24(1) 15(1) 1175.664 1140.321 0.855472 0.077543 0.074733 24(1) 16(1) 1134.430 1110.594 0.854366 0.077679 0.074692 24(1) 17(1) 999.366 991.630 0.859247 0.077730 0.074878 24(1) 18(1) 884.632 870.639 0.859204 0.077645 0.074749 24(1) 19(1) 843.338 831.701 0.859332 0.077627 0.074749 24(1) 20(1) 512.614 501.538 0.862128 0.077734 0.074851 24(1) 21(1) 415.704 328.602 0.861665 0.077820 0.074936 24(1) 22(1) 366.050 358.262 0.878918 0.077859 0.074912 24(1) 23(1) 330.351 414.134 0.860668 0.077852 0.074932 ================================================== Thermodynamic properties and Partition Functions ================================================== ZPE(harm) = 0.20894D+03 kJ/mol ZPE(anh)= 0.20620D+03 kJ/mol Input values of T(K) and P(atm): 298.15 1.00 Harmonic value SPT anharmonic value Qvib 0.22222D-35 0.19220D-34 QZvib 0.89549D+01 0.25611D+02 Energy 0.22407D+03 0.22172D+03 kJ/mol Enthalpy 0.22655D+03 0.22420D+03 kJ/mol Entropy 0.31265D+03 0.32271D+03 J/(mol K) Sp.Heat(V) 0.78247D+02 0.78628D+02 J/(mol K) Sp.Heat(P) 0.86562D+02 0.86943D+02 J/(mol K) T = 298.15 K; P = 1.00 atm Harmonic value SPT anharmonic value Qvib 0.22222D-35 0.19220D-34 QZvib 0.89549D+01 0.25611D+02 Energy 0.22407D+03 0.22172D+03 kJ/mol Enthalpy 0.22655D+03 0.22420D+03 kJ/mol Entropy 0.31265D+03 0.32271D+03 J/(mol K) Sp.Heat(V) 0.78247D+02 0.78628D+02 J/(mol K) Sp.Heat(P) 0.86562D+02 0.86943D+02 J/(mol K) T = 500.00 K; P = 1.00 atm Harmonic value SPT anharmonic value Qvib 0.11217D-19 0.66919D-19 QZvib 0.75443D+02 0.23264D+03 Energy 0.24352D+03 0.24137D+03 kJ/mol Enthalpy 0.24767D+03 0.24553D+03 kJ/mol Entropy 0.36598D+03 0.37654D+03 J/(mol K) Sp.Heat(V) 0.11315D+03 0.11460D+03 J/(mol K) Sp.Heat(P) 0.12146D+03 0.12292D+03 J/(mol K) T = 1000.00 K; P = 1.00 atm Harmonic value SPT anharmonic value Qvib 0.15556D-06 0.74697D-06 QZvib 0.12757D+05 0.44043D+05 Energy 0.31444D+03 0.31324D+03 kJ/mol Enthalpy 0.32275D+03 0.32156D+03 kJ/mol Entropy 0.46804D+03 0.47989D+03 J/(mol K) Sp.Heat(V) 0.16390D+03 0.16602D+03 J/(mol K) Sp.Heat(P) 0.17221D+03 0.17433D+03 J/(mol K) T = 1500.00 K; P = 1.00 atm Harmonic value SPT anharmonic value Qvib 0.61645D-01 0.28730D+00 QZvib 0.11636D+07 0.43522D+07 Energy 0.40325D+03 0.40306D+03 kJ/mol Enthalpy 0.41572D+03 0.41553D+03 kJ/mol Entropy 0.54309D+03 0.55576D+03 J/(mol K) Sp.Heat(V) 0.18861D+03 0.19044D+03 J/(mol K) Sp.Heat(P) 0.19693D+03 0.19875D+03 J/(mol K) T = 2000.00 K; P = 1.00 atm Harmonic value SPT anharmonic value Qvib 0.20241D+03 0.94699D+03 QZvib 0.57964D+08 0.22995D+09 Energy 0.50112D+03 0.50173D+03 kJ/mol Enthalpy 0.51775D+03 0.51836D+03 kJ/mol Entropy 0.60170D+03 0.61484D+03 J/(mol K) Sp.Heat(V) 0.20157D+03 0.20294D+03 J/(mol K) Sp.Heat(P) 0.20988D+03 0.21125D+03 J/(mol K) ================================================== Anharmonic Transition Moments ================================================== ## DEPERTURBED TRANSITIONS MOMENTS ## Electric dipole : Fundamental Bands ------------------------------------------------------------------------ Mode(n) X Y Z 1(1) 0.146960D-01 0.713773D-02 0.132374D-01 2(1) -0.382162D-02 -0.519372D-02 -0.209220D-01 3(1) -0.949325D-03 -0.888237D-02 -0.425101D-02 4(1) -0.103529D-01 -0.169028D-01 -0.550869D-02 5(1) 0.541685D-02 0.200890D-01 -0.148508D-01 6(1) 0.109589D-02 0.519758D-02 -0.886936D-02 7(1) -0.190505D-02 0.560035D-02 -0.821007D-03 8(1) -0.378351D-02 0.861567D-02 -0.360402D-04 9(1) -0.248064D-01 -0.852070D-02 0.126679D-02 10(1) 0.195569D-01 0.901790D-02 -0.271561D-02 11(1) -0.241388D-01 -0.851787D-02 0.100742D-02 12(1) -0.886065D-02 -0.670937D-02 0.506631D-03 13(1) 0.127897D-01 0.412946D-02 -0.123637D-01 14(1) -0.185506D-01 0.445275D-02 -0.108470D-01 15(1) 0.689526D-01 0.867800D-02 -0.200140D-02 16(1) 0.599898D-01 0.228604D-01 0.248379D-02 17(1) 0.394597D-02 0.875547D-02 -0.115359D-01 18(1) 0.201971D-01 -0.406104D-02 -0.879288D-02 19(1) 0.255648D-01 -0.227302D-02 0.234793D-02 20(1) -0.217450D-01 0.351231D-01 -0.549885D-02 21(1) -0.966630D-01 0.149573D+00 -0.571747D-01 22(1) -0.260496D-01 0.186894D-01 -0.343583D-01 23(1) -0.103733D-01 0.632451D-02 0.373342D-01 24(1) 0.209522D-01 0.104462D-01 0.346855D-01 Electric dipole : Overtones ------------------------------------------------------------------------ Mode(n) X Y Z 1(2) -0.403576D-02 -0.247515D-02 -0.348715D-02 2(2) -0.380268D-03 -0.572481D-03 0.773889D-03 3(2) -0.285533D-03 -0.150553D-03 0.169913D-02 4(2) -0.397408D-03 -0.153834D-02 -0.121187D-02 5(2) -0.236371D-03 0.124501D-02 -0.143684D-02 6(2) 0.971258D-03 0.965309D-03 -0.117257D-02 7(2) 0.521310D-03 0.146441D-03 -0.365333D-02 8(2) -0.488661D-03 -0.165027D-02 0.247768D-03 9(2) -0.138277D-02 -0.315245D-02 0.640005D-03 10(2) -0.203644D-02 -0.290653D-02 -0.162558D-03 11(2) -0.609246D-03 -0.846302D-03 -0.291039D-03 12(2) 0.206138D-03 -0.123416D-02 0.501435D-03 13(2) -0.102828D-02 -0.104296D-02 -0.168794D-02 14(2) -0.468889D-03 -0.641803D-04 -0.838702D-03 15(2) 0.439547D-02 0.106972D-02 -0.381902D-03 16(2) 0.573022D-03 -0.594491D-04 -0.142605D-02 17(2) 0.631548D-03 -0.162037D-03 -0.668876D-03 18(2) 0.219772D-02 0.342008D-02 0.248618D-03 19(2) 0.144633D-02 0.170819D-02 -0.884217D-03 20(2) -0.202864D-02 0.698348D-03 0.634615D-03 21(2) -0.561257D-02 0.160925D-02 -0.254863D-01 22(2) -0.341813D-02 -0.177987D-02 -0.332550D-02 23(2) 0.687208D-02 0.390284D-03 -0.535310D-02 24(2) 0.202221D-02 -0.124635D-02 -0.132937D-02 Electric dipole : Combination Bands ------------------------------------------------------------------------ Mode(n) Mode(n) X Y Z 2(1) 1(1) 0.397140D-03 0.227356D-03 0.149565D-03 3(1) 1(1) 0.464934D-03 0.253204D-03 0.222631D-03 3(1) 2(1) 0.211546D-03 0.267686D-02 0.445678D-03 4(1) 1(1) -0.130264D-03 -0.115383D-03 -0.778158D-04 4(1) 2(1) -0.290179D-03 -0.742371D-03 -0.165334D-02 4(1) 3(1) 0.865101D-04 0.129612D-03 0.142634D-02 5(1) 1(1) 0.425125D-03 0.377910D-03 0.378055D-03 5(1) 2(1) 0.162382D-03 0.848851D-03 -0.543636D-03 5(1) 3(1) 0.129636D-03 0.258252D-03 -0.473640D-03 5(1) 4(1) 0.740133D-04 -0.219496D-03 0.670352D-03 6(1) 1(1) 0.564174D-05 0.196309D-04 -0.496993D-04 6(1) 2(1) -0.241045D-03 -0.200049D-03 0.334176D-03 6(1) 3(1) 0.224298D-03 0.151562D-03 -0.181786D-03 6(1) 4(1) 0.124105D-03 0.108856D-03 0.121777D-03 6(1) 5(1) 0.613451D-04 -0.169957D-03 0.224354D-03 7(1) 1(1) -0.152324D-03 -0.220959D-03 -0.429914D-03 7(1) 2(1) -0.270368D-03 0.304472D-03 0.912230D-03 7(1) 3(1) -0.366983D-03 0.556144D-03 0.233308D-02 7(1) 4(1) -0.732668D-04 -0.367564D-03 -0.538025D-03 7(1) 5(1) 0.358042D-03 -0.192463D-02 0.120147D-02 7(1) 6(1) 0.456615D-04 0.892907D-04 -0.761826D-04 8(1) 1(1) 0.158145D-03 0.939869D-04 0.165859D-03 8(1) 2(1) -0.101409D-03 0.123213D-03 -0.190016D-02 8(1) 3(1) 0.177587D-03 -0.242018D-03 0.151316D-02 8(1) 4(1) 0.232327D-03 -0.133069D-02 -0.444092D-03 8(1) 5(1) -0.329314D-04 0.116120D-03 0.241606D-03 8(1) 6(1) 0.268382D-04 -0.481428D-04 0.226357D-03 8(1) 7(1) 0.589940D-02 0.143889D-01 -0.501431D-02 9(1) 1(1) -0.193202D-02 -0.125366D-02 -0.134524D-02 9(1) 2(1) -0.182996D-03 -0.122267D-03 0.929976D-03 9(1) 3(1) 0.152199D-04 0.905731D-04 -0.676528D-03 9(1) 4(1) 0.276325D-03 0.110105D-02 0.305475D-03 9(1) 5(1) -0.631920D-03 -0.281552D-03 0.339751D-03 9(1) 6(1) -0.218977D-04 -0.339389D-04 0.104056D-05 9(1) 7(1) 0.280696D-02 0.225721D-02 -0.139925D-02 9(1) 8(1) -0.377841D-03 -0.141101D-02 0.976462D-03 10(1) 1(1) 0.204912D-02 0.947684D-03 0.632941D-03 10(1) 2(1) 0.369314D-03 0.310549D-03 0.105352D-02 10(1) 3(1) 0.867437D-05 0.633943D-03 -0.614106D-04 10(1) 4(1) 0.465343D-03 0.779713D-03 0.377641D-03 10(1) 5(1) -0.106269D-03 -0.116822D-03 -0.962124D-05 10(1) 6(1) -0.779534D-04 -0.523468D-04 0.724969D-04 10(1) 7(1) 0.263627D-03 -0.173724D-02 0.183691D-02 10(1) 8(1) -0.269545D-03 -0.100577D-02 -0.121172D-03 10(1) 9(1) -0.187847D-04 -0.206763D-02 0.367359D-02 11(1) 1(1) -0.860955D-03 -0.535471D-03 -0.470796D-03 11(1) 2(1) 0.278274D-03 -0.196795D-02 -0.102328D-02 11(1) 3(1) -0.228568D-03 0.152761D-04 -0.886941D-03 11(1) 4(1) -0.242053D-03 -0.774545D-03 -0.173324D-02 11(1) 5(1) -0.255348D-03 -0.255394D-03 0.128551D-02 11(1) 6(1) 0.741062D-04 -0.823988D-04 0.405518D-03 11(1) 7(1) 0.218125D-03 0.109173D-02 -0.725963D-03 11(1) 8(1) -0.815430D-03 -0.835430D-03 0.379606D-03 11(1) 9(1) -0.858847D-04 -0.157803D-02 -0.727774D-04 11(1) 10(1) 0.147420D-02 0.532399D-03 0.244449D-02 12(1) 1(1) -0.893460D-04 -0.273948D-03 -0.189479D-03 12(1) 2(1) -0.510695D-03 -0.404744D-03 -0.569987D-03 12(1) 3(1) 0.333281D-03 0.137773D-03 -0.359516D-03 12(1) 4(1) -0.433303D-03 -0.168274D-03 -0.274716D-03 12(1) 5(1) -0.107942D-03 0.124433D-02 -0.894190D-03 12(1) 6(1) -0.793857D-03 -0.613569D-03 0.572044D-03 12(1) 7(1) -0.957029D-04 -0.792731D-03 0.364286D-03 12(1) 8(1) -0.214479D-02 0.671993D-03 0.944567D-04 12(1) 9(1) -0.185210D-03 -0.178935D-03 0.719006D-03 12(1) 10(1) -0.276032D-03 -0.470896D-03 -0.271726D-03 12(1) 11(1) -0.278183D-03 0.474358D-03 0.294717D-03 13(1) 1(1) 0.601204D-03 -0.179607D-04 -0.505247D-03 13(1) 2(1) 0.513930D-03 0.453944D-03 -0.316815D-03 13(1) 3(1) -0.140628D-03 -0.657789D-03 0.531485D-03 13(1) 4(1) -0.341118D-03 -0.276700D-03 0.219177D-03 13(1) 5(1) 0.540838D-03 -0.136394D-03 -0.307088D-04 13(1) 6(1) 0.115926D-02 0.401568D-03 0.114935D-03 13(1) 7(1) -0.378220D-03 -0.180910D-03 -0.657132D-03 13(1) 8(1) -0.740796D-03 -0.858590D-04 -0.394351D-03 13(1) 9(1) 0.748855D-03 0.693696D-03 0.140337D-02 13(1) 10(1) -0.203288D-02 -0.102295D-02 -0.240638D-02 13(1) 11(1) 0.131087D-02 -0.527442D-04 0.118039D-02 13(1) 12(1) -0.112505D-02 0.572953D-04 -0.101731D-02 14(1) 1(1) -0.236069D-03 -0.107342D-03 0.478592D-03 14(1) 2(1) 0.293586D-03 0.114657D-02 -0.113219D-02 14(1) 3(1) -0.365909D-03 -0.802405D-03 0.713670D-03 14(1) 4(1) -0.435832D-03 -0.963784D-03 0.954290D-03 14(1) 5(1) -0.640531D-04 0.113391D-02 -0.152797D-02 14(1) 6(1) 0.156521D-02 0.314157D-03 0.294142D-03 14(1) 7(1) -0.974727D-04 -0.147946D-05 -0.126169D-03 14(1) 8(1) 0.184256D-03 0.679624D-03 -0.295205D-03 14(1) 9(1) -0.966693D-03 -0.342485D-03 -0.616231D-03 14(1) 10(1) 0.187991D-02 0.413209D-03 0.206200D-02 14(1) 11(1) -0.120627D-02 -0.546047D-03 -0.990652D-03 14(1) 12(1) 0.516911D-03 -0.370731D-03 -0.317590D-03 14(1) 13(1) 0.121759D-02 0.510941D-03 0.130628D-02 15(1) 1(1) -0.253933D-03 0.475726D-04 0.706255D-03 15(1) 2(1) 0.294538D-05 0.238153D-04 -0.845793D-03 15(1) 3(1) -0.391750D-03 -0.353633D-03 -0.280919D-03 15(1) 4(1) -0.482030D-03 -0.303845D-03 0.170881D-03 15(1) 5(1) 0.806403D-03 0.141539D-02 -0.935588D-03 15(1) 6(1) 0.321720D-03 0.210332D-03 -0.215978D-03 15(1) 7(1) 0.958020D-03 -0.127608D-02 -0.916420D-04 15(1) 8(1) -0.339276D-03 -0.236358D-03 -0.156779D-03 15(1) 9(1) -0.225233D-02 0.916126D-03 0.103807D-03 15(1) 10(1) 0.112931D-02 0.104200D-02 -0.704328D-03 15(1) 11(1) -0.111344D-02 0.122318D-03 -0.206041D-03 15(1) 12(1) 0.103907D-03 0.911952D-03 -0.380148D-03 15(1) 13(1) 0.775840D-03 -0.744169D-04 -0.869500D-04 15(1) 14(1) 0.121958D-02 0.270377D-03 -0.256858D-03 16(1) 1(1) -0.261036D-03 -0.161858D-03 -0.978463D-04 16(1) 2(1) 0.711282D-05 -0.487877D-03 -0.130056D-02 16(1) 3(1) 0.970796D-04 -0.622397D-03 -0.554508D-03 16(1) 4(1) -0.521949D-04 -0.795898D-03 -0.579726D-03 16(1) 5(1) 0.833544D-03 0.130878D-02 -0.304152D-03 16(1) 6(1) -0.434928D-03 -0.161031D-03 -0.144675D-04 16(1) 7(1) -0.187071D-03 0.107916D-02 -0.130629D-04 16(1) 8(1) -0.579890D-03 -0.344633D-05 0.316818D-03 16(1) 9(1) -0.782892D-03 -0.696844D-04 0.872172D-03 16(1) 10(1) -0.578669D-03 0.100506D-04 -0.230197D-02 16(1) 11(1) -0.166659D-03 -0.226106D-03 0.906219D-03 16(1) 12(1) 0.229843D-03 -0.250916D-03 -0.254277D-03 16(1) 13(1) -0.990476D-04 -0.696020D-03 -0.202277D-02 16(1) 14(1) -0.271885D-03 0.106968D-02 0.997613D-03 16(1) 15(1) 0.609119D-02 0.164113D-02 -0.522752D-03 17(1) 1(1) -0.197071D-03 -0.263684D-05 -0.320007D-03 17(1) 2(1) 0.504397D-03 0.100358D-03 -0.416311D-03 17(1) 3(1) -0.942217D-03 -0.763908D-06 -0.328385D-05 17(1) 4(1) -0.205051D-03 -0.546851D-03 -0.279267D-04 17(1) 5(1) -0.356226D-03 0.522056D-03 0.696048D-03 17(1) 6(1) 0.128627D-02 0.447496D-04 0.589307D-03 17(1) 7(1) 0.187601D-03 0.234119D-03 0.777478D-03 17(1) 8(1) 0.970630D-04 -0.103760D-03 -0.665559D-03 17(1) 9(1) 0.415784D-03 -0.152277D-03 0.863180D-04 17(1) 10(1) -0.127376D-02 -0.221460D-03 -0.772461D-03 17(1) 11(1) -0.804264D-03 -0.422981D-03 0.953450D-03 17(1) 12(1) 0.371876D-03 -0.212544D-03 0.438222D-03 17(1) 13(1) -0.453407D-06 0.360497D-04 -0.827789D-03 17(1) 14(1) 0.175351D-02 0.107080D-02 0.544514D-03 17(1) 15(1) -0.879397D-03 -0.592063D-04 -0.171021D-05 17(1) 16(1) -0.595275D-03 -0.569718D-03 -0.301253D-03 18(1) 1(1) -0.404169D-04 0.111834D-03 -0.934031D-04 18(1) 2(1) -0.238745D-03 0.318520D-03 0.548504D-03 18(1) 3(1) -0.366300D-03 0.730601D-03 0.117594D-03 18(1) 4(1) 0.465123D-03 -0.433851D-04 0.691731D-03 18(1) 5(1) -0.455511D-03 0.584698D-03 0.634465D-03 18(1) 6(1) -0.463078D-03 -0.127945D-03 0.157070D-06 18(1) 7(1) 0.159828D-03 0.161324D-03 0.713119D-03 18(1) 8(1) -0.623962D-03 -0.153407D-04 -0.234817D-02 18(1) 9(1) 0.384752D-03 0.263857D-03 -0.291247D-03 18(1) 10(1) 0.379865D-03 0.603298D-03 -0.406344D-03 18(1) 11(1) -0.169117D-02 -0.121978D-02 -0.259629D-03 18(1) 12(1) -0.735779D-03 -0.405092D-03 -0.104880D-03 18(1) 13(1) 0.649595D-03 0.219301D-03 0.305588D-03 18(1) 14(1) 0.767522D-04 0.581228D-03 0.965812D-03 18(1) 15(1) 0.407617D-03 0.226912D-03 -0.882338D-04 18(1) 16(1) -0.357335D-03 -0.190433D-03 -0.361285D-03 18(1) 17(1) -0.101198D-02 -0.963621D-03 0.641010D-03 19(1) 1(1) 0.209607D-03 0.406827D-04 0.153535D-03 19(1) 2(1) 0.146013D-02 0.651463D-03 0.619535D-03 19(1) 3(1) -0.180683D-03 -0.450187D-03 0.133671D-03 19(1) 4(1) 0.394642D-03 0.854607D-03 -0.256234D-03 19(1) 5(1) 0.158766D-04 -0.723530D-03 -0.751938D-04 19(1) 6(1) -0.563621D-03 -0.615951D-03 0.716220D-03 19(1) 7(1) 0.240733D-05 -0.428103D-03 -0.251453D-03 19(1) 8(1) -0.895584D-03 -0.721054D-03 0.198059D-02 19(1) 9(1) 0.482857D-03 0.523709D-03 0.246760D-04 19(1) 10(1) 0.162383D-02 0.635357D-03 0.182671D-03 19(1) 11(1) 0.534235D-03 0.612652D-03 -0.374860D-03 19(1) 12(1) -0.212973D-02 -0.933685D-03 0.250780D-03 19(1) 13(1) 0.963854D-03 0.318759D-03 0.791031D-03 19(1) 14(1) 0.179689D-03 -0.584161D-03 0.379202D-03 19(1) 15(1) 0.456234D-03 -0.820149D-04 0.316687D-03 19(1) 16(1) -0.296326D-04 0.182165D-03 0.475543D-04 19(1) 17(1) 0.323932D-03 -0.514160D-03 0.317990D-03 19(1) 18(1) 0.303638D-02 0.137847D-02 0.381583D-03 20(1) 1(1) -0.100172D-03 -0.137010D-04 -0.457850D-03 20(1) 2(1) 0.302238D-03 0.319405D-03 -0.241346D-03 20(1) 3(1) 0.146848D-03 -0.227748D-03 0.118840D-03 20(1) 4(1) 0.595010D-03 -0.161436D-03 0.159150D-03 20(1) 5(1) 0.690742D-04 -0.118576D-03 -0.109906D-03 20(1) 6(1) 0.637190D-05 0.284909D-03 0.399366D-03 20(1) 7(1) 0.532094D-03 0.125680D-03 0.513447D-04 20(1) 8(1) -0.103910D-03 -0.437556D-03 0.771151D-04 20(1) 9(1) -0.473738D-03 0.536553D-03 0.217111D-03 20(1) 10(1) -0.218810D-03 -0.374743D-03 -0.345382D-03 20(1) 11(1) 0.335514D-03 0.353438D-03 0.144629D-03 20(1) 12(1) -0.581178D-03 0.135915D-03 -0.142612D-03 20(1) 13(1) 0.395089D-03 -0.428305D-03 0.354961D-03 20(1) 14(1) -0.643507D-03 -0.277963D-04 0.752019D-03 20(1) 15(1) -0.972762D-02 -0.319145D-02 0.240764D-03 20(1) 16(1) -0.924641D-02 -0.380823D-02 -0.259810D-03 20(1) 17(1) -0.580627D-03 -0.887392D-03 0.464308D-03 20(1) 18(1) -0.401687D-02 -0.192148D-03 0.119012D-02 20(1) 19(1) -0.179111D-02 -0.916903D-03 0.262953D-02 21(1) 1(1) -0.255885D-02 0.128642D-02 -0.290940D-02 21(1) 2(1) 0.370307D-03 0.804558D-03 0.839819D-04 21(1) 3(1) 0.445660D-03 0.159971D-03 0.346636D-03 21(1) 4(1) -0.279219D-03 -0.121298D-03 -0.119224D-03 21(1) 5(1) 0.141192D-02 0.165485D-03 0.391026D-03 21(1) 6(1) -0.381960D-04 -0.645597D-03 0.402182D-03 21(1) 7(1) 0.227611D-03 -0.216565D-03 0.538318D-03 21(1) 8(1) 0.417852D-03 -0.367473D-03 0.302334D-03 21(1) 9(1) -0.311339D-02 -0.382514D-03 0.240162D-03 21(1) 10(1) 0.342536D-02 -0.439924D-03 0.123231D-02 21(1) 11(1) -0.270651D-02 -0.148264D-02 -0.483670D-03 21(1) 12(1) -0.954157D-03 -0.125483D-03 -0.498863D-05 21(1) 13(1) 0.998021D-02 0.194002D-02 -0.398392D-03 21(1) 14(1) 0.366645D-02 0.297836D-03 -0.141248D-02 21(1) 15(1) -0.849488D-02 -0.760714D-03 -0.544484D-03 21(1) 16(1) 0.944806D-02 0.462889D-02 -0.149251D-03 21(1) 17(1) 0.114434D-01 0.346079D-02 -0.636937D-02 21(1) 18(1) -0.139251D-02 0.153494D-02 -0.781165D-03 21(1) 19(1) -0.105680D-01 -0.555092D-02 -0.635799D-03 21(1) 20(1) 0.324540D-02 0.365875D-02 -0.490260D-02 22(1) 1(1) -0.975105D-03 0.797673D-03 -0.918561D-03 22(1) 2(1) 0.711485D-04 -0.257963D-03 -0.115603D-05 22(1) 3(1) 0.913434D-03 -0.288482D-03 -0.217041D-03 22(1) 4(1) -0.913495D-03 0.263903D-03 0.198703D-06 22(1) 5(1) -0.763752D-03 0.771100D-03 -0.432589D-04 22(1) 6(1) 0.948556D-04 0.636006D-03 0.605321D-04 22(1) 7(1) -0.741514D-04 -0.309380D-03 0.147594D-03 22(1) 8(1) 0.803761D-03 0.422467D-03 0.378185D-04 22(1) 9(1) 0.740172D-03 -0.730594D-03 0.140232D-04 22(1) 10(1) 0.265501D-02 -0.445578D-04 0.710408D-03 22(1) 11(1) -0.305362D-02 -0.181554D-02 -0.514342D-03 22(1) 12(1) -0.243129D-02 0.197373D-02 -0.405856D-03 22(1) 13(1) -0.965211D-02 -0.104893D-02 0.301376D-03 22(1) 14(1) -0.974087D-02 -0.221164D-02 -0.626772D-03 22(1) 15(1) -0.825770D-02 0.632233D-03 0.171030D-03 22(1) 16(1) 0.218533D-03 0.188792D-02 0.205009D-03 22(1) 17(1) 0.532363D-02 0.171993D-02 0.260501D-02 22(1) 18(1) -0.174582D-01 -0.809808D-02 -0.211444D-02 22(1) 19(1) 0.240416D-02 -0.117531D-02 0.137485D-02 22(1) 20(1) 0.103308D-02 0.502064D-03 -0.147366D-02 22(1) 21(1) -0.977165D-02 -0.251965D-02 -0.120414D-01 23(1) 1(1) 0.195024D-03 -0.356663D-03 0.322942D-03 23(1) 2(1) 0.643278D-03 0.470323D-03 -0.544552D-03 23(1) 3(1) -0.596016D-03 0.290315D-04 -0.168810D-03 23(1) 4(1) 0.739342D-03 0.497903D-03 -0.194317D-03 23(1) 5(1) -0.962017D-03 0.769839D-03 -0.111034D-03 23(1) 6(1) 0.413209D-03 -0.229660D-02 -0.616743D-03 23(1) 7(1) 0.392419D-03 0.104362D-03 0.201978D-03 23(1) 8(1) 0.131317D-02 0.266727D-03 0.243808D-03 23(1) 9(1) 0.148496D-02 -0.361990D-03 -0.293171D-03 23(1) 10(1) 0.606947D-03 -0.696740D-04 -0.767726D-03 23(1) 11(1) 0.845319D-03 0.686709D-02 -0.261531D-03 23(1) 12(1) -0.131040D-02 0.289194D-02 0.765336D-03 23(1) 13(1) -0.179851D-02 -0.816001D-03 -0.530405D-05 23(1) 14(1) -0.196239D-02 -0.354983D-02 -0.393056D-03 23(1) 15(1) -0.327733D-02 -0.114978D-02 -0.663571D-03 23(1) 16(1) -0.201237D-03 -0.894751D-04 0.232617D-02 23(1) 17(1) -0.844945D-02 -0.233088D-02 -0.746422D-02 23(1) 18(1) -0.612659D-03 -0.447680D-03 -0.147071D-02 23(1) 19(1) 0.345990D-02 -0.143526D-02 -0.164184D-02 23(1) 20(1) -0.396060D-03 -0.685397D-03 0.461944D-03 23(1) 21(1) 0.977432D-03 -0.186472D-02 0.621581D-02 23(1) 22(1) 0.116710D-02 0.182930D-02 0.366708D-02 24(1) 1(1) 0.521094D-03 0.458285D-03 -0.771678D-03 24(1) 2(1) -0.332097D-03 -0.351363D-03 0.407140D-03 24(1) 3(1) -0.718058D-03 0.235916D-03 0.414735D-03 24(1) 4(1) 0.454685D-03 0.166010D-03 -0.801119D-03 24(1) 5(1) -0.118998D-02 -0.486352D-03 -0.149560D-02 24(1) 6(1) 0.362053D-03 0.330294D-03 0.742722D-04 24(1) 7(1) -0.147052D-03 -0.125719D-03 0.765696D-03 24(1) 8(1) 0.157588D-03 0.649716D-04 -0.437638D-03 24(1) 9(1) 0.354333D-03 -0.762354D-05 0.188657D-02 24(1) 10(1) 0.392019D-04 -0.300461D-02 -0.733303D-03 24(1) 11(1) -0.483797D-03 -0.196247D-03 0.602985D-03 24(1) 12(1) -0.137254D-02 -0.825731D-03 -0.788862D-03 24(1) 13(1) 0.279932D-02 0.844544D-03 -0.215953D-02 24(1) 14(1) 0.791809D-04 0.265257D-04 0.822457D-03 24(1) 15(1) 0.139637D-02 0.690543D-03 -0.353923D-02 24(1) 16(1) 0.680840D-04 0.360739D-03 -0.476541D-02 24(1) 17(1) -0.163948D-01 -0.731717D-02 -0.156434D-02 24(1) 18(1) -0.346169D-02 -0.784922D-03 0.106920D-02 24(1) 19(1) 0.238275D-02 0.210599D-02 -0.837790D-03 24(1) 20(1) -0.167509D-03 -0.793883D-04 -0.983612D-04 24(1) 21(1) -0.372460D-02 -0.197173D-02 -0.927342D-03 24(1) 22(1) -0.238249D-03 -0.289430D-02 0.780858D-03 24(1) 23(1) 0.149567D-03 -0.169518D-02 0.143585D-02 ## AFTER VARIATIONAL CORRECTION Electric dipole : Fundamental Bands ------------------------------------------------------------------------ Mode(n) X Y Z 1(1) 0.146960D-01 0.713773D-02 0.132374D-01 2(1) 0.151814D-02 0.662172D-02 -0.135892D-01 3(1) -0.322732D-02 -0.123265D-01 -0.113479D-01 4(1) -0.938369D-02 -0.141902D-01 -0.971558D-02 5(1) 0.452853D-02 0.174188D-01 -0.119774D-01 6(1) 0.109589D-02 0.519758D-02 -0.886936D-02 7(1) -0.190505D-02 0.560035D-02 -0.821007D-03 8(1) -0.469651D-02 0.729028D-02 -0.189514D-03 9(1) -0.348637D-01 -0.132517D-01 0.258325D-02 10(1) 0.610135D-02 0.412241D-02 -0.149065D-02 11(1) -0.183954D-01 -0.582791D-02 0.658539D-03 12(1) -0.886065D-02 -0.670937D-02 0.506631D-03 13(1) 0.170841D-01 0.346236D-02 -0.989236D-02 14(1) -0.238434D-01 0.193372D-02 -0.133516D-01 15(1) 0.687957D-01 0.874412D-02 -0.203809D-02 16(1) 0.569746D-01 0.233185D-01 0.750277D-03 17(1) 0.394597D-02 0.875547D-02 -0.115359D-01 18(1) 0.281316D-01 -0.461039D-02 -0.733028D-02 19(1) 0.164345D-01 -0.634799D-03 0.539394D-02 20(1) -0.403221D-01 0.744122D-01 -0.472190D-02 21(1) -0.889211D-01 0.124811D+00 -0.700823D-01 22(1) 0.279186D-01 -0.520586D-01 0.839234D-02 23(1) -0.170434D-01 0.130364D-01 0.294834D-01 24(1) 0.209522D-01 0.104462D-01 0.346855D-01 Electric dipole : Overtones ------------------------------------------------------------------------ Mode(n) X Y Z 1(2) -0.403576D-02 -0.247515D-02 -0.348715D-02 2(2) -0.187803D-03 -0.486302D-03 -0.334633D-03 3(2) -0.361070D-03 -0.130681D-03 0.204639D-02 4(2) -0.467359D-03 -0.156950D-02 -0.809246D-03 5(2) -0.236371D-03 0.124501D-02 -0.143684D-02 6(2) 0.971258D-03 0.965309D-03 -0.117257D-02 7(2) 0.154851D-02 0.609833D-02 -0.121680D-01 8(2) 0.537224D-02 0.775458D-02 0.455547D-02 9(2) -0.115089D-02 -0.281437D-02 0.653981D-03 10(2) -0.217592D-02 -0.323500D-02 -0.913249D-04 11(2) -0.609246D-03 -0.846302D-03 -0.291039D-03 12(2) 0.206138D-03 -0.123416D-02 0.501435D-03 13(2) -0.102828D-02 -0.104296D-02 -0.168794D-02 14(2) -0.468889D-03 -0.641803D-04 -0.838702D-03 15(2) 0.429567D-02 0.106917D-02 -0.208975D-03 16(2) 0.109352D-02 0.686460D-04 -0.146144D-02 17(2) 0.631548D-03 -0.162037D-03 -0.668876D-03 18(2) 0.219772D-02 0.342008D-02 0.248618D-03 19(2) 0.144633D-02 0.170819D-02 -0.884217D-03 20(2) -0.202864D-02 0.698348D-03 0.634615D-03 21(2) -0.578945D-02 0.151050D-02 -0.256290D-01 22(2) -0.310916D-02 -0.186441D-02 -0.194039D-02 23(2) 0.687208D-02 0.390284D-03 -0.535310D-02 24(2) 0.202221D-02 -0.124635D-02 -0.132937D-02 Electric dipole : Combination Bands ------------------------------------------------------------------------ Mode(n) Mode(n) X Y Z 2(1) 1(1) 0.397140D-03 0.227356D-03 0.149565D-03 3(1) 1(1) 0.464934D-03 0.253204D-03 0.222631D-03 3(1) 2(1) 0.211546D-03 0.267686D-02 0.445678D-03 4(1) 1(1) -0.130264D-03 -0.115383D-03 -0.778158D-04 4(1) 2(1) -0.290179D-03 -0.742371D-03 -0.165334D-02 4(1) 3(1) 0.865101D-04 0.129612D-03 0.142634D-02 5(1) 1(1) 0.425125D-03 0.377910D-03 0.378055D-03 5(1) 2(1) 0.162382D-03 0.848851D-03 -0.543636D-03 5(1) 3(1) 0.129636D-03 0.258252D-03 -0.473640D-03 5(1) 4(1) 0.740133D-04 -0.219496D-03 0.670352D-03 6(1) 1(1) 0.564174D-05 0.196309D-04 -0.496993D-04 6(1) 2(1) -0.241045D-03 -0.200049D-03 0.334176D-03 6(1) 3(1) 0.224298D-03 0.151562D-03 -0.181786D-03 6(1) 4(1) 0.124105D-03 0.108856D-03 0.121777D-03 6(1) 5(1) 0.613451D-04 -0.169957D-03 0.224354D-03 7(1) 1(1) -0.152324D-03 -0.220959D-03 -0.429914D-03 7(1) 2(1) -0.270368D-03 0.304472D-03 0.912230D-03 7(1) 3(1) -0.366983D-03 0.556144D-03 0.233308D-02 7(1) 4(1) -0.732668D-04 -0.367564D-03 -0.538025D-03 7(1) 5(1) 0.358042D-03 -0.192463D-02 0.120147D-02 7(1) 6(1) 0.456615D-04 0.892907D-04 -0.761826D-04 8(1) 1(1) 0.158145D-03 0.939869D-04 0.165859D-03 8(1) 2(1) -0.101409D-03 0.123213D-03 -0.190016D-02 8(1) 3(1) 0.177587D-03 -0.242018D-03 0.151316D-02 8(1) 4(1) 0.232327D-03 -0.133069D-02 -0.444092D-03 8(1) 5(1) -0.329314D-04 0.116120D-03 0.241606D-03 8(1) 6(1) 0.268382D-04 -0.481428D-04 0.226357D-03 8(1) 7(1) 0.589940D-02 0.143889D-01 -0.501431D-02 9(1) 1(1) -0.193202D-02 -0.125366D-02 -0.134524D-02 9(1) 2(1) -0.182996D-03 -0.122267D-03 0.929976D-03 9(1) 3(1) 0.152199D-04 0.905731D-04 -0.676528D-03 9(1) 4(1) 0.276325D-03 0.110105D-02 0.305475D-03 9(1) 5(1) -0.631920D-03 -0.281552D-03 0.339751D-03 9(1) 6(1) -0.218977D-04 -0.339389D-04 0.104056D-05 9(1) 7(1) 0.280696D-02 0.225721D-02 -0.139925D-02 9(1) 8(1) -0.377841D-03 -0.141101D-02 0.976462D-03 10(1) 1(1) 0.204912D-02 0.947684D-03 0.632941D-03 10(1) 2(1) 0.369314D-03 0.310549D-03 0.105352D-02 10(1) 3(1) 0.867437D-05 0.633943D-03 -0.614106D-04 10(1) 4(1) 0.465343D-03 0.779713D-03 0.377641D-03 10(1) 5(1) -0.106269D-03 -0.116822D-03 -0.962124D-05 10(1) 6(1) -0.779534D-04 -0.523468D-04 0.724969D-04 10(1) 7(1) 0.263627D-03 -0.173724D-02 0.183691D-02 10(1) 8(1) -0.269545D-03 -0.100577D-02 -0.121172D-03 10(1) 9(1) -0.187847D-04 -0.206763D-02 0.367359D-02 11(1) 1(1) -0.860955D-03 -0.535471D-03 -0.470796D-03 11(1) 2(1) 0.278274D-03 -0.196795D-02 -0.102328D-02 11(1) 3(1) -0.228568D-03 0.152761D-04 -0.886941D-03 11(1) 4(1) -0.242053D-03 -0.774545D-03 -0.173324D-02 11(1) 5(1) -0.255348D-03 -0.255394D-03 0.128551D-02 11(1) 6(1) 0.741062D-04 -0.823988D-04 0.405518D-03 11(1) 7(1) 0.218125D-03 0.109173D-02 -0.725963D-03 11(1) 8(1) -0.815430D-03 -0.835430D-03 0.379606D-03 11(1) 9(1) -0.858847D-04 -0.157803D-02 -0.727774D-04 11(1) 10(1) 0.147420D-02 0.532399D-03 0.244449D-02 12(1) 1(1) -0.893460D-04 -0.273948D-03 -0.189479D-03 12(1) 2(1) -0.510695D-03 -0.404744D-03 -0.569987D-03 12(1) 3(1) 0.333281D-03 0.137773D-03 -0.359516D-03 12(1) 4(1) -0.433303D-03 -0.168274D-03 -0.274716D-03 12(1) 5(1) -0.107942D-03 0.124433D-02 -0.894190D-03 12(1) 6(1) -0.793857D-03 -0.613569D-03 0.572044D-03 12(1) 7(1) -0.957029D-04 -0.792731D-03 0.364286D-03 12(1) 8(1) -0.214479D-02 0.671993D-03 0.944567D-04 12(1) 9(1) -0.185210D-03 -0.178935D-03 0.719006D-03 12(1) 10(1) -0.276032D-03 -0.470896D-03 -0.271726D-03 12(1) 11(1) -0.278183D-03 0.474358D-03 0.294717D-03 13(1) 1(1) 0.601204D-03 -0.179607D-04 -0.505247D-03 13(1) 2(1) 0.513930D-03 0.453944D-03 -0.316815D-03 13(1) 3(1) -0.140628D-03 -0.657789D-03 0.531485D-03 13(1) 4(1) -0.341118D-03 -0.276700D-03 0.219177D-03 13(1) 5(1) 0.540838D-03 -0.136394D-03 -0.307088D-04 13(1) 6(1) 0.115926D-02 0.401568D-03 0.114935D-03 13(1) 7(1) -0.378220D-03 -0.180910D-03 -0.657132D-03 13(1) 8(1) -0.740796D-03 -0.858590D-04 -0.394351D-03 13(1) 9(1) 0.748855D-03 0.693696D-03 0.140337D-02 13(1) 10(1) -0.203288D-02 -0.102295D-02 -0.240638D-02 13(1) 11(1) 0.131087D-02 -0.527442D-04 0.118039D-02 13(1) 12(1) -0.112505D-02 0.572953D-04 -0.101731D-02 14(1) 1(1) -0.236069D-03 -0.107342D-03 0.478592D-03 14(1) 2(1) 0.293586D-03 0.114657D-02 -0.113219D-02 14(1) 3(1) -0.365909D-03 -0.802405D-03 0.713670D-03 14(1) 4(1) -0.435832D-03 -0.963784D-03 0.954290D-03 14(1) 5(1) -0.640531D-04 0.113391D-02 -0.152797D-02 14(1) 6(1) 0.156521D-02 0.314157D-03 0.294142D-03 14(1) 7(1) -0.974727D-04 -0.147946D-05 -0.126169D-03 14(1) 8(1) 0.184256D-03 0.679624D-03 -0.295205D-03 14(1) 9(1) -0.966693D-03 -0.342485D-03 -0.616231D-03 14(1) 10(1) 0.187991D-02 0.413209D-03 0.206200D-02 14(1) 11(1) -0.120627D-02 -0.546047D-03 -0.990652D-03 14(1) 12(1) 0.516911D-03 -0.370731D-03 -0.317590D-03 14(1) 13(1) 0.121759D-02 0.510941D-03 0.130628D-02 15(1) 1(1) -0.253933D-03 0.475726D-04 0.706255D-03 15(1) 2(1) 0.294538D-05 0.238153D-04 -0.845793D-03 15(1) 3(1) -0.391750D-03 -0.353633D-03 -0.280919D-03 15(1) 4(1) -0.482030D-03 -0.303845D-03 0.170881D-03 15(1) 5(1) 0.806403D-03 0.141539D-02 -0.935588D-03 15(1) 6(1) 0.321720D-03 0.210332D-03 -0.215978D-03 15(1) 7(1) 0.958020D-03 -0.127608D-02 -0.916420D-04 15(1) 8(1) -0.339276D-03 -0.236358D-03 -0.156779D-03 15(1) 9(1) -0.225233D-02 0.916126D-03 0.103807D-03 15(1) 10(1) 0.112931D-02 0.104200D-02 -0.704328D-03 15(1) 11(1) -0.111344D-02 0.122318D-03 -0.206041D-03 15(1) 12(1) 0.103907D-03 0.911952D-03 -0.380148D-03 15(1) 13(1) 0.775840D-03 -0.744169D-04 -0.869500D-04 15(1) 14(1) 0.121958D-02 0.270377D-03 -0.256858D-03 16(1) 1(1) -0.261036D-03 -0.161858D-03 -0.978463D-04 16(1) 2(1) 0.711282D-05 -0.487877D-03 -0.130056D-02 16(1) 3(1) 0.970796D-04 -0.622397D-03 -0.554508D-03 16(1) 4(1) -0.521949D-04 -0.795898D-03 -0.579726D-03 16(1) 5(1) 0.833544D-03 0.130878D-02 -0.304152D-03 16(1) 6(1) -0.434928D-03 -0.161031D-03 -0.144675D-04 16(1) 7(1) -0.187071D-03 0.107916D-02 -0.130629D-04 16(1) 8(1) -0.579890D-03 -0.344633D-05 0.316818D-03 16(1) 9(1) -0.782892D-03 -0.696844D-04 0.872172D-03 16(1) 10(1) -0.578669D-03 0.100506D-04 -0.230197D-02 16(1) 11(1) -0.166659D-03 -0.226106D-03 0.906219D-03 16(1) 12(1) 0.229843D-03 -0.250916D-03 -0.254277D-03 16(1) 13(1) -0.990476D-04 -0.696020D-03 -0.202277D-02 16(1) 14(1) -0.271885D-03 0.106968D-02 0.997613D-03 16(1) 15(1) 0.609119D-02 0.164113D-02 -0.522752D-03 17(1) 1(1) -0.197071D-03 -0.263684D-05 -0.320007D-03 17(1) 2(1) 0.504397D-03 0.100358D-03 -0.416311D-03 17(1) 3(1) -0.942217D-03 -0.763908D-06 -0.328385D-05 17(1) 4(1) -0.205051D-03 -0.546851D-03 -0.279267D-04 17(1) 5(1) -0.356226D-03 0.522056D-03 0.696048D-03 17(1) 6(1) 0.128627D-02 0.447496D-04 0.589307D-03 17(1) 7(1) 0.187601D-03 0.234119D-03 0.777478D-03 17(1) 8(1) 0.970630D-04 -0.103760D-03 -0.665559D-03 17(1) 9(1) 0.415784D-03 -0.152277D-03 0.863180D-04 17(1) 10(1) -0.127376D-02 -0.221460D-03 -0.772461D-03 17(1) 11(1) -0.804264D-03 -0.422981D-03 0.953450D-03 17(1) 12(1) 0.371876D-03 -0.212544D-03 0.438222D-03 17(1) 13(1) -0.453407D-06 0.360497D-04 -0.827789D-03 17(1) 14(1) 0.175351D-02 0.107080D-02 0.544514D-03 17(1) 15(1) -0.879397D-03 -0.592063D-04 -0.171021D-05 17(1) 16(1) -0.595275D-03 -0.569718D-03 -0.301253D-03 18(1) 1(1) -0.404169D-04 0.111834D-03 -0.934031D-04 18(1) 2(1) -0.238745D-03 0.318520D-03 0.548504D-03 18(1) 3(1) -0.366300D-03 0.730601D-03 0.117594D-03 18(1) 4(1) 0.465123D-03 -0.433851D-04 0.691731D-03 18(1) 5(1) -0.455511D-03 0.584698D-03 0.634465D-03 18(1) 6(1) -0.463078D-03 -0.127945D-03 0.157070D-06 18(1) 7(1) 0.159828D-03 0.161324D-03 0.713119D-03 18(1) 8(1) -0.623962D-03 -0.153407D-04 -0.234817D-02 18(1) 9(1) 0.384752D-03 0.263857D-03 -0.291247D-03 18(1) 10(1) 0.379865D-03 0.603298D-03 -0.406344D-03 18(1) 11(1) -0.169117D-02 -0.121978D-02 -0.259629D-03 18(1) 12(1) -0.735779D-03 -0.405092D-03 -0.104880D-03 18(1) 13(1) 0.649595D-03 0.219301D-03 0.305588D-03 18(1) 14(1) 0.767522D-04 0.581228D-03 0.965812D-03 18(1) 15(1) 0.407617D-03 0.226912D-03 -0.882338D-04 18(1) 16(1) -0.357335D-03 -0.190433D-03 -0.361285D-03 18(1) 17(1) -0.101198D-02 -0.963621D-03 0.641010D-03 19(1) 1(1) 0.209607D-03 0.406827D-04 0.153535D-03 19(1) 2(1) 0.146013D-02 0.651463D-03 0.619535D-03 19(1) 3(1) -0.180683D-03 -0.450187D-03 0.133671D-03 19(1) 4(1) 0.394642D-03 0.854607D-03 -0.256234D-03 19(1) 5(1) 0.158766D-04 -0.723530D-03 -0.751938D-04 19(1) 6(1) -0.563621D-03 -0.615951D-03 0.716220D-03 19(1) 7(1) 0.240733D-05 -0.428103D-03 -0.251453D-03 19(1) 8(1) -0.895584D-03 -0.721054D-03 0.198059D-02 19(1) 9(1) 0.482857D-03 0.523709D-03 0.246760D-04 19(1) 10(1) 0.162383D-02 0.635357D-03 0.182671D-03 19(1) 11(1) 0.534235D-03 0.612652D-03 -0.374860D-03 19(1) 12(1) -0.212973D-02 -0.933685D-03 0.250780D-03 19(1) 13(1) 0.963854D-03 0.318759D-03 0.791031D-03 19(1) 14(1) 0.179689D-03 -0.584161D-03 0.379202D-03 19(1) 15(1) 0.456234D-03 -0.820149D-04 0.316687D-03 19(1) 16(1) -0.296326D-04 0.182165D-03 0.475543D-04 19(1) 17(1) 0.323932D-03 -0.514160D-03 0.317990D-03 19(1) 18(1) 0.121548D-02 0.479393D-02 0.333150D-03 20(1) 1(1) -0.100172D-03 -0.137010D-04 -0.457850D-03 20(1) 2(1) 0.302238D-03 0.319405D-03 -0.241346D-03 20(1) 3(1) 0.146848D-03 -0.227748D-03 0.118840D-03 20(1) 4(1) 0.595010D-03 -0.161436D-03 0.159150D-03 20(1) 5(1) 0.690742D-04 -0.118576D-03 -0.109906D-03 20(1) 6(1) 0.637190D-05 0.284909D-03 0.399366D-03 20(1) 7(1) 0.532094D-03 0.125680D-03 0.513447D-04 20(1) 8(1) -0.103910D-03 -0.437556D-03 0.771151D-04 20(1) 9(1) -0.473738D-03 0.536553D-03 0.217111D-03 20(1) 10(1) -0.218810D-03 -0.374743D-03 -0.345382D-03 20(1) 11(1) 0.335514D-03 0.353438D-03 0.144629D-03 20(1) 12(1) -0.581178D-03 0.135915D-03 -0.142612D-03 20(1) 13(1) 0.395089D-03 -0.428305D-03 0.354961D-03 20(1) 14(1) -0.643507D-03 -0.277963D-04 0.752019D-03 20(1) 15(1) -0.972762D-02 -0.319145D-02 0.240764D-03 20(1) 16(1) -0.924641D-02 -0.380823D-02 -0.259810D-03 20(1) 17(1) -0.580627D-03 -0.887392D-03 0.464308D-03 20(1) 18(1) -0.401687D-02 -0.192148D-03 0.119012D-02 20(1) 19(1) -0.179111D-02 -0.916903D-03 0.262953D-02 21(1) 1(1) -0.255885D-02 0.128642D-02 -0.290940D-02 21(1) 2(1) 0.370307D-03 0.804558D-03 0.839819D-04 21(1) 3(1) 0.445660D-03 0.159971D-03 0.346636D-03 21(1) 4(1) -0.279219D-03 -0.121298D-03 -0.119224D-03 21(1) 5(1) 0.141192D-02 0.165485D-03 0.391026D-03 21(1) 6(1) -0.381960D-04 -0.645597D-03 0.402182D-03 21(1) 7(1) 0.227611D-03 -0.216565D-03 0.538318D-03 21(1) 8(1) 0.417852D-03 -0.367473D-03 0.302334D-03 21(1) 9(1) -0.311339D-02 -0.382514D-03 0.240162D-03 21(1) 10(1) 0.342536D-02 -0.439924D-03 0.123231D-02 21(1) 11(1) -0.270651D-02 -0.148264D-02 -0.483670D-03 21(1) 12(1) -0.954157D-03 -0.125483D-03 -0.498863D-05 21(1) 13(1) 0.998021D-02 0.194002D-02 -0.398392D-03 21(1) 14(1) 0.169173D-02 0.425340D-04 -0.163106D-02 21(1) 15(1) -0.849488D-02 -0.760714D-03 -0.544484D-03 21(1) 16(1) 0.944806D-02 0.462889D-02 -0.149251D-03 21(1) 17(1) 0.114434D-01 0.346079D-02 -0.636937D-02 21(1) 18(1) -0.485229D-02 0.109736D-02 -0.679706D-03 21(1) 19(1) -0.105680D-01 -0.555092D-02 -0.635799D-03 21(1) 20(1) 0.324540D-02 0.365875D-02 -0.490260D-02 22(1) 1(1) -0.975105D-03 0.797673D-03 -0.918561D-03 22(1) 2(1) 0.711485D-04 -0.257963D-03 -0.115603D-05 22(1) 3(1) 0.913434D-03 -0.288482D-03 -0.217041D-03 22(1) 4(1) -0.913495D-03 0.263903D-03 0.198703D-06 22(1) 5(1) -0.763752D-03 0.771100D-03 -0.432589D-04 22(1) 6(1) 0.948556D-04 0.636006D-03 0.605321D-04 22(1) 7(1) -0.741514D-04 -0.309380D-03 0.147594D-03 22(1) 8(1) 0.803761D-03 0.422467D-03 0.378185D-04 22(1) 9(1) 0.740172D-03 -0.730594D-03 0.140232D-04 22(1) 10(1) 0.265501D-02 -0.445578D-04 0.710408D-03 22(1) 11(1) -0.305362D-02 -0.181554D-02 -0.514342D-03 22(1) 12(1) -0.243129D-02 0.197373D-02 -0.405856D-03 22(1) 13(1) -0.965211D-02 -0.104893D-02 0.301376D-03 22(1) 14(1) -0.974087D-02 -0.221164D-02 -0.626772D-03 22(1) 15(1) -0.825770D-02 0.632233D-03 0.171030D-03 22(1) 16(1) 0.218533D-03 0.188792D-02 0.205009D-03 22(1) 17(1) 0.532363D-02 0.171993D-02 0.260501D-02 22(1) 18(1) -0.174582D-01 -0.809808D-02 -0.211444D-02 22(1) 19(1) 0.240416D-02 -0.117531D-02 0.137485D-02 22(1) 20(1) 0.103308D-02 0.502064D-03 -0.147366D-02 22(1) 21(1) -0.977165D-02 -0.251965D-02 -0.120414D-01 23(1) 1(1) 0.195024D-03 -0.356663D-03 0.322942D-03 23(1) 2(1) 0.643278D-03 0.470323D-03 -0.544552D-03 23(1) 3(1) -0.596016D-03 0.290315D-04 -0.168810D-03 23(1) 4(1) 0.739342D-03 0.497903D-03 -0.194317D-03 23(1) 5(1) -0.962017D-03 0.769839D-03 -0.111034D-03 23(1) 6(1) 0.413209D-03 -0.229660D-02 -0.616743D-03 23(1) 7(1) 0.392419D-03 0.104362D-03 0.201978D-03 23(1) 8(1) 0.131317D-02 0.266727D-03 0.243808D-03 23(1) 9(1) 0.148496D-02 -0.361990D-03 -0.293171D-03 23(1) 10(1) 0.606947D-03 -0.696740D-04 -0.767726D-03 23(1) 11(1) 0.845319D-03 0.686709D-02 -0.261531D-03 23(1) 12(1) -0.131040D-02 0.289194D-02 0.765336D-03 23(1) 13(1) -0.179851D-02 -0.816001D-03 -0.530405D-05 23(1) 14(1) -0.196239D-02 -0.354983D-02 -0.393056D-03 23(1) 15(1) -0.327733D-02 -0.114978D-02 -0.663571D-03 23(1) 16(1) -0.201237D-03 -0.894751D-04 0.232617D-02 23(1) 17(1) -0.844945D-02 -0.233088D-02 -0.746422D-02 23(1) 18(1) -0.612659D-03 -0.447680D-03 -0.147071D-02 23(1) 19(1) 0.345990D-02 -0.143526D-02 -0.164184D-02 23(1) 20(1) -0.396060D-03 -0.685397D-03 0.461944D-03 23(1) 21(1) 0.977432D-03 -0.186472D-02 0.621581D-02 23(1) 22(1) 0.116710D-02 0.182930D-02 0.366708D-02 24(1) 1(1) 0.521094D-03 0.458285D-03 -0.771678D-03 24(1) 2(1) -0.332097D-03 -0.351363D-03 0.407140D-03 24(1) 3(1) -0.718058D-03 0.235916D-03 0.414735D-03 24(1) 4(1) 0.454685D-03 0.166010D-03 -0.801119D-03 24(1) 5(1) -0.118998D-02 -0.486352D-03 -0.149560D-02 24(1) 6(1) 0.362053D-03 0.330294D-03 0.742722D-04 24(1) 7(1) -0.147052D-03 -0.125719D-03 0.765696D-03 24(1) 8(1) 0.157588D-03 0.649716D-04 -0.437638D-03 24(1) 9(1) 0.354333D-03 -0.762354D-05 0.188657D-02 24(1) 10(1) 0.392019D-04 -0.300461D-02 -0.733303D-03 24(1) 11(1) -0.483797D-03 -0.196247D-03 0.602985D-03 24(1) 12(1) -0.137254D-02 -0.825731D-03 -0.788862D-03 24(1) 13(1) 0.279932D-02 0.844544D-03 -0.215953D-02 24(1) 14(1) 0.791809D-04 0.265257D-04 0.822457D-03 24(1) 15(1) 0.139637D-02 0.690543D-03 -0.353923D-02 24(1) 16(1) 0.680840D-04 0.360739D-03 -0.476541D-02 24(1) 17(1) -0.163948D-01 -0.731717D-02 -0.156434D-02 24(1) 18(1) -0.346169D-02 -0.784922D-03 0.106920D-02 24(1) 19(1) 0.238275D-02 0.210599D-02 -0.837790D-03 24(1) 20(1) -0.167509D-03 -0.793883D-04 -0.983612D-04 24(1) 21(1) -0.372460D-02 -0.197173D-02 -0.927342D-03 24(1) 22(1) -0.238249D-03 -0.289430D-02 0.780858D-03 24(1) 23(1) 0.149567D-03 -0.169518D-02 0.143585D-02 ================================================== Anharmonic Infrared Spectroscopy ================================================== Units: Transition energies (E) in cm^-1 Integrated intensity (I) in km.mol^-1 Fundamental Bands ----------------- Mode(n) E(harm) E(anharm) I(harm) I(anharm) 1(1) 3825.070 3642.233 32.42928368 26.07909976 2(1) 3111.712 2986.216 18.30296947 11.16215166 3(1) 3091.874 2952.127 3.66040967 13.91823559 4(1) 3048.598 2931.046 18.84383835 18.21768479 5(1) 3001.029 2861.505 38.98711634 21.65816196 6(1) 2661.201 2555.351 3.52929354 4.42292947 7(1) 1506.033 1464.587 2.39856434 0.84594203 8(1) 1474.692 1431.918 2.69893252 1.74474304 9(1) 1403.658 1388.975 27.12382253 31.44005427 10(1) 1372.804 1321.737 11.41852894 1.20812086 11(1) 1307.784 1266.973 19.51560703 7.64869929 12(1) 1263.603 1237.565 2.58169599 2.48077750 13(1) 1151.826 1127.469 9.17293875 7.33458942 14(1) 1079.166 1052.354 14.49945201 12.79016611 15(1) 1047.088 1015.518 87.19999632 79.15937315 16(1) 1005.854 984.217 65.21549829 60.41366345 17(1) 870.790 864.779 3.65541534 3.15526206 18(1) 756.056 752.457 5.08583009 10.55713763 19(1) 714.762 700.663 7.21567724 3.39931863 20(1) 384.038 348.795 6.29988166 40.58590480 21(1) 287.128 41.392 127.83040467 19.03403975 22(1) 237.473 419.410 4.48222736 24.17931728 23(1) 201.775 288.663 10.35791058 6.21585619 24(1) 128.576 125.670 3.46735501 3.56389522 Overtones --------- Mode(n) E(harm) E(anharm) I(anharm) 1(2) 7650.141 7112.485 3.98224105 2(2) 6223.425 5929.788 0.03684957 3(2) 6183.749 5832.095 0.40943732 4(2) 6097.195 5752.889 0.31084931 5(2) 6002.057 5636.704 0.33504152 6(2) 5322.402 5004.086 0.26337615 7(2) 3012.066 2935.633 8.92075609 8(2) 2949.385 2842.866 5.05248869 9(2) 2807.315 2721.938 0.42637495 10(2) 2745.608 2656.684 0.65429492 11(2) 2615.568 2539.303 0.04819925 12(2) 2527.206 2466.467 0.07257841 13(2) 2303.653 2245.741 0.18163048 14(2) 2158.333 2104.900 0.03161215 15(2) 2094.175 2020.767 0.64269457 16(2) 2011.707 1965.167 0.10617504 17(2) 1741.580 1728.032 0.02441609 18(2) 1512.112 1493.426 0.40119362 19(2) 1429.524 1412.430 0.13247207 20(2) 768.076 751.111 0.06088828 21(2) 574.256 347.073 3.89304159 22(2) 474.947 460.756 0.12615965 23(2) 403.549 635.614 0.78262808 24(2) 257.152 248.339 0.02979998 Combination Bands ----------------- Mode(n) Mode(n) E(harm) E(anharm) I(anharm) 2(1) 1(1) 6936.783 6612.138 0.02481856 3(1) 1(1) 6916.945 6596.624 0.03523570 3(1) 2(1) 6203.587 5837.018 0.70033620 4(1) 1(1) 6873.668 6556.383 0.00385808 4(1) 2(1) 6160.310 5828.601 0.31798343 4(1) 3(1) 6140.472 5837.328 0.19461115 5(1) 1(1) 6826.099 6518.412 0.04924082 5(1) 2(1) 6112.741 5833.698 0.09848244 5(1) 3(1) 6092.903 5824.486 0.02903568 5(1) 4(1) 6049.626 5789.939 0.04716537 6(1) 1(1) 6486.271 6197.626 0.00028978 6(1) 2(1) 5772.913 5525.791 0.01877365 6(1) 3(1) 5753.075 5510.657 0.00948862 6(1) 4(1) 5709.799 5470.219 0.00372780 6(1) 5(1) 5662.230 5431.951 0.00729968 7(1) 1(1) 5331.104 5105.963 0.02123814 7(1) 2(1) 4617.745 4430.522 0.07160239 7(1) 3(1) 4597.907 4417.565 0.42116345 7(1) 4(1) 4554.631 4380.929 0.03050236 7(1) 5(1) 4507.062 4321.844 0.36925416 7(1) 6(1) 4167.234 4019.808 0.00103255 8(1) 1(1) 5299.763 5077.995 0.00504526 8(1) 2(1) 4586.405 4396.373 0.25887219 8(1) 3(1) 4566.567 4386.295 0.16903986 8(1) 4(1) 4523.290 4326.348 0.14165820 8(1) 5(1) 4475.721 4316.015 0.00509821 8(1) 6(1) 4135.893 3990.638 0.00350755 8(1) 7(1) 2980.726 2891.778 12.50291041 9(1) 1(1) 5228.728 5009.468 0.57711630 9(1) 2(1) 4515.370 4337.252 0.06414774 9(1) 3(1) 4495.532 4322.283 0.03262664 9(1) 4(1) 4452.255 4284.523 0.09588723 9(1) 5(1) 4404.686 4258.120 0.04096188 9(1) 6(1) 4064.858 3923.674 0.00010373 9(1) 7(1) 2909.691 2831.081 0.68458092 9(1) 8(1) 2878.350 2802.906 0.14012946 10(1) 1(1) 5197.874 4970.365 0.44250551 10(1) 2(1) 4484.516 4305.615 0.09362366 10(1) 3(1) 4464.678 4290.562 0.02819085 10(1) 4(1) 4421.402 4250.231 0.06656486 10(1) 5(1) 4373.833 4213.522 0.00170811 10(1) 6(1) 4034.005 3890.440 0.00088661 10(1) 7(1) 2878.837 2796.964 0.29267987 10(1) 8(1) 2847.496 2770.576 0.04930481 10(1) 9(1) 2776.461 2693.241 0.77506349 11(1) 1(1) 5132.854 4911.891 0.09939957 11(1) 2(1) 4419.496 4240.384 0.34316515 11(1) 3(1) 4399.658 4226.643 0.05743645 11(1) 4(1) 4356.382 4182.602 0.24808235 11(1) 5(1) 4308.813 4146.564 0.11972592 11(1) 6(1) 3968.985 3826.973 0.01095252 11(1) 7(1) 2813.817 2731.048 0.07812563 11(1) 8(1) 2782.476 2702.784 0.06595887 11(1) 9(1) 2711.442 2633.366 0.10673358 11(1) 10(1) 2680.588 2602.729 0.35541037 12(1) 1(1) 5088.674 4879.347 0.00939766 12(1) 2(1) 4375.316 4203.268 0.05101789 12(1) 3(1) 4355.478 4189.266 0.01759190 12(1) 4(1) 4312.201 4155.139 0.01961711 12(1) 5(1) 4264.632 4113.438 0.15718031 12(1) 6(1) 3924.804 3791.782 0.08190811 12(1) 7(1) 2769.636 2701.631 0.03370039 12(1) 8(1) 2738.296 2672.381 0.21900713 12(1) 9(1) 2667.261 2603.056 0.02458811 12(1) 10(1) 2636.407 2569.480 0.01546960 12(1) 11(1) 2571.387 2505.101 0.01579140 13(1) 1(1) 4976.897 4762.702 0.04759117 13(1) 2(1) 4263.539 4093.755 0.03782512 13(1) 3(1) 4243.701 4078.214 0.04853760 13(1) 4(1) 4200.424 4035.356 0.01574669 13(1) 5(1) 4152.855 3999.910 0.02021317 13(1) 6(1) 3813.027 3678.141 0.09043927 13(1) 7(1) 2657.859 2588.603 0.02547069 13(1) 8(1) 2626.519 2559.331 0.02949567 13(1) 9(1) 2555.484 2487.477 0.12130795 13(1) 10(1) 2524.630 2453.648 0.43587574 13(1) 11(1) 2459.610 2391.053 0.12059558 13(1) 12(1) 2415.430 2357.898 0.08797365 14(1) 1(1) 4904.237 4695.460 0.02253039 14(1) 2(1) 4190.879 4024.896 0.17485553 14(1) 3(1) 4171.041 4009.882 0.08357765 14(1) 4(1) 4127.764 3969.181 0.13045077 14(1) 5(1) 4080.195 3927.440 0.23052692 14(1) 6(1) 3740.367 3606.213 0.15388871 14(1) 7(1) 2585.199 2514.404 0.00103513 14(1) 8(1) 2553.859 2486.784 0.02347756 14(1) 9(1) 2482.824 2423.103 0.05617331 14(1) 10(1) 2451.970 2387.953 0.30768896 14(1) 11(1) 2386.950 2322.686 0.10286009 14(1) 12(1) 2342.770 2289.751 0.01874423 14(1) 13(1) 2230.993 2175.954 0.12156821 15(1) 1(1) 4872.158 4657.202 0.04265272 15(1) 2(1) 4158.800 3988.415 0.04624180 15(1) 3(1) 4138.962 3973.613 0.02300093 15(1) 4(1) 4095.685 3930.996 0.02252730 15(1) 5(1) 4048.116 3895.905 0.22264268 15(1) 6(1) 3708.288 3570.674 0.01124037 15(1) 7(1) 2553.121 2478.247 0.10252320 15(1) 8(1) 2521.780 2450.607 0.00776060 15(1) 9(1) 2450.745 2374.939 0.22780147 15(1) 10(1) 2419.891 2346.651 0.10857855 15(1) 11(1) 2354.871 2282.588 0.04794930 15(1) 12(1) 2310.691 2250.135 0.03596399 15(1) 13(1) 2198.914 2135.828 0.02127241 15(1) 14(1) 2126.254 2064.907 0.05438747 16(1) 1(1) 4830.924 4625.704 0.00778394 16(1) 2(1) 4117.566 3956.147 0.12361846 16(1) 3(1) 4097.728 3940.628 0.04494373 16(1) 4(1) 4054.451 3899.961 0.06140442 16(1) 5(1) 4006.882 3863.419 0.15642529 16(1) 6(1) 3667.054 3540.647 0.01234495 16(1) 7(1) 2511.887 2447.298 0.04754852 16(1) 8(1) 2480.546 2419.942 0.01711213 16(1) 9(1) 2409.511 2351.634 0.05249535 16(1) 10(1) 2378.657 2315.561 0.21126775 16(1) 11(1) 2313.638 2255.132 0.03287271 16(1) 12(1) 2269.457 2221.314 0.00649094 16(1) 13(1) 2157.680 2107.493 0.15651093 16(1) 14(1) 2085.020 2037.253 0.07302212 16(1) 15(1) 2052.941 1992.086 1.29263622 17(1) 1(1) 4695.861 4507.114 0.01030953 17(1) 2(1) 3982.502 3835.892 0.02719582 17(1) 3(1) 3962.664 3820.213 0.05492268 17(1) 4(1) 3919.388 3779.962 0.02092704 17(1) 5(1) 3871.819 3739.987 0.05353544 17(1) 6(1) 3531.991 3414.596 0.11080095 17(1) 7(1) 2376.823 2325.769 0.02615667 17(1) 8(1) 2345.483 2300.378 0.01725377 17(1) 9(1) 2274.448 2233.129 0.00735984 17(1) 10(1) 2243.594 2200.121 0.08081406 17(1) 11(1) 2178.574 2135.455 0.05999316 17(1) 12(1) 2134.393 2100.809 0.01277496 17(1) 13(1) 2022.616 1986.899 0.02208999 17(1) 14(1) 1949.956 1916.415 0.14021195 17(1) 15(1) 1917.878 1878.597 0.02363339 17(1) 16(1) 1876.644 1849.485 0.02305260 18(1) 1(1) 4581.126 4387.911 0.00162471 18(1) 2(1) 3867.768 3716.325 0.02764250 18(1) 3(1) 3847.930 3700.926 0.04086138 18(1) 4(1) 3804.654 3659.340 0.04128704 18(1) 5(1) 3757.085 3621.617 0.05582836 18(1) 6(1) 3417.257 3300.579 0.01233682 18(1) 7(1) 2262.089 2205.399 0.02000400 18(1) 8(1) 2230.748 2174.483 0.20788401 18(1) 9(1) 2159.714 2113.817 0.01035430 18(1) 10(1) 2128.860 2080.837 0.02269114 18(1) 11(1) 2063.840 2015.527 0.14411398 18(1) 12(1) 2019.659 1982.908 0.02300686 18(1) 13(1) 1907.882 1869.939 0.01706239 18(1) 14(1) 1835.222 1797.828 0.03716457 18(1) 15(1) 1803.144 1759.875 0.00642454 18(1) 16(1) 1761.910 1731.605 0.00825775 18(1) 17(1) 1626.846 1611.139 0.06166753 19(1) 1(1) 4539.832 4349.850 0.00487200 19(1) 2(1) 3826.474 3678.224 0.17513512 19(1) 3(1) 3806.636 3662.755 0.01501754 19(1) 4(1) 3763.360 3622.519 0.05583297 19(1) 5(1) 3715.791 3584.997 0.03073484 19(1) 6(1) 3375.963 3261.973 0.06391973 19(1) 7(1) 2220.795 2171.509 0.00866856 19(1) 8(1) 2189.454 2143.010 0.18201332 19(1) 9(1) 2118.419 2075.565 0.01707589 19(1) 10(1) 2087.566 2042.580 0.10167636 19(1) 11(1) 2022.546 1976.821 0.02565095 19(1) 12(1) 1978.365 1944.180 0.17223128 19(1) 13(1) 1866.588 1830.601 0.04910249 19(1) 14(1) 1793.928 1759.320 0.01473896 19(1) 15(1) 1761.849 1722.043 0.00878903 19(1) 16(1) 1720.615 1693.012 0.00099587 19(1) 17(1) 1585.552 1572.448 0.01197870 19(1) 18(1) 1470.818 1456.397 0.57948890 20(1) 1(1) 4209.108 4018.034 0.01430521 20(1) 2(1) 3495.750 3347.555 0.01364024 20(1) 3(1) 3475.912 3332.302 0.00472485 20(1) 4(1) 3432.636 3291.590 0.02161105 20(1) 5(1) 3385.067 3253.361 0.00162855 20(1) 6(1) 3045.239 2931.011 0.01142520 20(1) 7(1) 1890.071 1839.818 0.00898461 20(1) 8(1) 1858.730 1811.489 0.00610763 20(1) 9(1) 1787.695 1740.862 0.01577196 20(1) 10(1) 1756.842 1709.773 0.00851686 20(1) 11(1) 1691.822 1647.177 0.00689287 20(1) 12(1) 1647.641 1613.364 0.00983889 20(1) 13(1) 1535.864 1500.156 0.01130964 20(1) 14(1) 1463.204 1428.187 0.02267502 20(1) 15(1) 1431.125 1390.749 2.36187276 20(1) 16(1) 1389.891 1359.716 2.20339873 20(1) 17(1) 1254.828 1239.621 0.02690340 20(1) 18(1) 1140.094 1119.319 0.31881697 20(1) 19(1) 1098.800 1082.408 0.19217043 21(1) 1(1) 4112.198 3851.683 1.03961114 21(1) 2(1) 3398.840 3174.972 0.04069533 21(1) 3(1) 3379.002 3157.357 0.01760730 21(1) 4(1) 3335.726 3124.219 0.00540801 21(1) 5(1) 3288.157 3090.056 0.10877910 21(1) 6(1) 2948.329 2762.231 0.02594469 21(1) 7(1) 1793.161 1671.906 0.01051845 21(1) 8(1) 1761.820 1642.836 0.01066943 21(1) 9(1) 1690.786 1571.523 0.25187706 21(1) 10(1) 1659.932 1541.078 0.33554392 21(1) 11(1) 1594.912 1477.146 0.23340601 21(1) 12(1) 1550.731 1444.636 0.02166776 21(1) 13(1) 1438.954 1333.178 2.23510856 21(1) 14(1) 1366.294 1255.426 0.11230820 21(1) 15(1) 1334.216 1217.402 1.43992805 21(1) 16(1) 1292.982 1196.456 2.14515635 21(1) 17(1) 1157.918 1072.288 3.18636737 21(1) 18(1) 1043.184 951.690 0.38854499 21(1) 19(1) 1001.890 912.444 2.11152989 21(1) 20(1) 671.166 574.803 0.44638204 22(1) 1(1) 4062.544 3871.689 0.15241177 22(1) 2(1) 3349.186 3201.739 0.00371284 22(1) 3(1) 3329.348 3186.385 0.04977870 22(1) 4(1) 3286.071 3145.732 0.04605784 22(1) 5(1) 3238.502 3108.435 0.05938840 22(1) 6(1) 2898.674 2786.996 0.01882788 22(1) 7(1) 1743.506 1694.536 0.00337527 22(1) 8(1) 1712.166 1666.193 0.02228594 22(1) 9(1) 1641.131 1600.424 0.02803795 22(1) 10(1) 1610.277 1564.871 0.19147523 22(1) 11(1) 1545.257 1501.280 0.31326663 22(1) 12(1) 1501.077 1467.774 0.23701550 22(1) 13(1) 1389.300 1354.945 2.07033519 22(1) 14(1) 1316.640 1284.105 2.08300231 22(1) 15(1) 1284.561 1245.230 1.38371930 22(1) 16(1) 1243.327 1217.216 0.07202743 22(1) 17(1) 1108.263 1095.768 0.67582251 22(1) 18(1) 993.529 973.377 5.90855853 22(1) 19(1) 952.235 937.207 0.13737770 22(1) 20(1) 621.511 605.470 0.03422929 22(1) 21(1) 524.601 423.860 1.69424165 23(1) 1(1) 4026.845 3927.530 0.01714317 23(1) 2(1) 3313.487 3257.368 0.04913928 23(1) 3(1) 3293.649 3241.408 0.02018696 23(1) 4(1) 3250.372 3203.003 0.04317090 23(1) 5(1) 3202.803 3162.792 0.07838781 23(1) 6(1) 2862.976 2856.820 0.26950758 23(1) 7(1) 1707.808 1748.745 0.00582470 23(1) 8(1) 1676.467 1722.413 0.05174177 23(1) 9(1) 1605.432 1654.508 0.06489564 23(1) 10(1) 1574.579 1620.714 0.02526555 23(1) 11(1) 1509.559 1557.897 1.20946230 23(1) 12(1) 1465.378 1522.652 0.26300652 23(1) 13(1) 1353.601 1408.106 0.08894356 23(1) 14(1) 1280.941 1338.999 0.36009857 23(1) 15(1) 1248.862 1300.552 0.26333306 23(1) 16(1) 1207.628 1272.283 0.11248592 23(1) 17(1) 1072.565 1160.143 2.49011005 23(1) 18(1) 957.831 1030.988 0.04572613 23(1) 19(1) 916.537 1001.446 0.27126256 23(1) 20(1) 585.813 661.186 0.00899441 23(1) 21(1) 488.903 489.352 0.34130405 23(1) 22(1) 439.248 518.318 0.15239526 24(1) 1(1) 3953.647 3768.012 0.06572119 24(1) 2(1) 3240.288 3097.005 0.02003658 24(1) 3(1) 3220.450 3081.893 0.03709545 24(1) 4(1) 3177.174 3041.456 0.04315062 24(1) 5(1) 3129.605 3003.066 0.18914890 24(1) 6(1) 2789.777 2681.506 0.01066911 24(1) 7(1) 1634.609 1590.535 0.01606533 24(1) 8(1) 1603.269 1561.503 0.00557790 24(1) 9(1) 1532.234 1494.177 0.08915930 24(1) 10(1) 1501.380 1460.525 0.22627712 24(1) 11(1) 1436.360 1396.210 0.01438389 24(1) 12(1) 1392.179 1364.058 0.07042206 24(1) 13(1) 1280.402 1250.475 0.26756796 24(1) 14(1) 1207.742 1178.771 0.01304569 24(1) 15(1) 1175.664 1140.321 0.27612613 24(1) 16(1) 1134.430 1110.594 0.41085013 24(1) 17(1) 999.366 991.630 5.21544673 24(1) 18(1) 884.632 870.639 0.19375950 24(1) 19(1) 843.338 831.701 0.14565775 24(1) 20(1) 512.614 501.538 0.00035766 24(1) 21(1) 415.704 328.602 0.09908647 24(1) 22(1) 366.050 358.262 0.05246769 24(1) 23(1) 330.351 414.134 0.03324870 Units: Transition energies (E) in cm^-1 Dipole strengths (DS) in 10^-40 esu^2.cm^2 Fundamental Bands ----------------- Mode(n) E(harm) E(anharm) DS(harm) DS(anharm) 1(1) 3825.070 3642.233 33.82246982 28.56486944 2(1) 3111.712 2986.216 23.46548437 14.91194060 3(1) 3091.874 2952.127 4.72297077 18.80860323 4(1) 3048.598 2931.046 24.65906750 24.79578726 5(1) 3001.029 2861.505 51.82727376 30.19496110 6(1) 2661.201 2555.351 5.29075366 6.90504962 7(1) 1506.033 1464.587 6.35366435 2.30426740 8(1) 1474.692 1431.918 7.30126255 4.86094486 9(1) 1403.658 1388.975 77.08983504 90.30176803 10(1) 1372.804 1321.737 33.18249836 3.64647164 11(1) 1307.784 1266.973 59.53241177 24.08395285 12(1) 1263.603 1237.565 8.15082887 7.99700055 13(1) 1151.826 1127.469 31.77085538 25.95246936 14(1) 1079.166 1052.354 53.60071939 48.48661395 15(1) 1047.088 1015.518 332.23154366 310.97254340 16(1) 1005.854 984.217 258.65652543 244.87912895 17(1) 870.790 864.779 16.74675565 14.55584991 18(1) 756.056 752.457 26.83584797 55.97212153 19(1) 714.762 700.663 40.27385122 19.35486214 20(1) 384.038 348.795 65.44339284 464.20767127 21(1) 287.128 41.392 1776.09428879 1834.53705450 22(1) 237.473 419.410 75.29849213 229.99178416 23(1) 201.775 288.663 204.79190400 85.90489628 24(1) 128.576 125.670 107.58345556 113.13592776 Overtones --------- Mode(n) E(harm) E(anharm) DS(anharm) 1(2) 7650.141 7112.485 2.23364204 2(2) 6223.425 5929.788 0.02479138 3(2) 6183.749 5832.095 0.28007233 4(2) 6097.195 5752.889 0.21556157 5(2) 6002.057 5636.704 0.23712689 6(2) 5322.402 5004.086 0.20997088 7(2) 3012.066 2935.633 12.12292193 8(2) 2949.385 2842.866 7.09016616 9(2) 2807.315 2721.938 0.62491495 10(2) 2745.608 2656.684 0.98251907 11(2) 2615.568 2539.303 0.07572395 12(2) 2527.206 2466.467 0.11739228 13(2) 2303.653 2245.741 0.32265361 14(2) 2158.333 2104.900 0.05991424 15(2) 2094.175 2020.767 1.26880764 16(2) 2011.707 1965.167 0.21554120 17(2) 1741.580 1728.032 0.05636789 18(2) 1512.112 1493.426 1.07171088 19(2) 1429.524 1412.430 0.37416638 20(2) 768.076 751.111 0.32339754 21(2) 574.256 347.073 44.74816430 22(2) 474.947 460.756 1.09233746 23(2) 403.549 635.614 4.91212467 24(2) 257.152 248.339 0.47871631 Combination Bands ----------------- Mode(n) Mode(n) E(harm) E(anharm) DS(anharm) 2(1) 1(1) 6936.783 6612.138 0.01497415 3(1) 1(1) 6916.945 6596.624 0.02130927 3(1) 2(1) 6203.587 5837.018 0.47865538 4(1) 1(1) 6873.668 6556.383 0.00234755 4(1) 2(1) 6160.310 5828.601 0.21764442 4(1) 3(1) 6140.472 5837.328 0.13300286 5(1) 1(1) 6826.099 6518.412 0.03013637 5(1) 2(1) 6112.741 5833.698 0.06734763 5(1) 3(1) 6092.903 5824.486 0.01988757 5(1) 4(1) 6049.626 5789.939 0.03249800 6(1) 1(1) 6486.271 6197.626 0.00018653 6(1) 2(1) 5772.913 5525.791 0.01355382 6(1) 3(1) 5753.075 5510.657 0.00686922 6(1) 4(1) 5709.799 5470.219 0.00271866 6(1) 5(1) 5662.230 5431.951 0.00536112 7(1) 1(1) 5331.104 5105.963 0.01659381 7(1) 2(1) 4617.745 4430.522 0.06447331 7(1) 3(1) 4597.907 4417.565 0.38034270 7(1) 4(1) 4554.631 4380.929 0.02777632 7(1) 5(1) 4507.062 4321.844 0.34085033 7(1) 6(1) 4167.234 4019.808 0.00102474 8(1) 1(1) 5299.763 5077.995 0.00396368 8(1) 2(1) 4586.405 4396.373 0.23490825 8(1) 3(1) 4566.567 4386.295 0.15374418 8(1) 4(1) 4523.290 4326.348 0.13062542 8(1) 5(1) 4475.721 4316.015 0.00471240 8(1) 6(1) 4135.893 3990.638 0.00350646 8(1) 7(1) 2980.726 2891.778 17.24858859 9(1) 1(1) 5228.728 5009.468 0.45959911 9(1) 2(1) 4515.370 4337.252 0.05900301 9(1) 3(1) 4495.532 4322.283 0.03011386 9(1) 4(1) 4452.255 4284.523 0.08928236 9(1) 5(1) 4404.686 4258.120 0.03837686 9(1) 6(1) 4064.858 3923.674 0.00010546 9(1) 7(1) 2909.691 2831.081 0.96467245 9(1) 8(1) 2878.350 2802.906 0.19944736 10(1) 1(1) 5197.874 4970.365 0.35517128 10(1) 2(1) 4484.516 4305.615 0.08674768 10(1) 3(1) 4464.678 4290.562 0.02621207 10(1) 4(1) 4421.402 4250.231 0.06247984 10(1) 5(1) 4373.833 4213.522 0.00161726 10(1) 6(1) 4034.005 3890.440 0.00090916 10(1) 7(1) 2878.837 2796.964 0.41745854 10(1) 8(1) 2847.496 2770.576 0.07099482 10(1) 9(1) 2776.461 2693.241 1.14807294 11(1) 1(1) 5132.854 4911.891 0.08073153 11(1) 2(1) 4419.496 4240.384 0.32285344 11(1) 3(1) 4399.658 4226.643 0.05421250 11(1) 4(1) 4356.382 4182.602 0.23662287 11(1) 5(1) 4308.813 4146.564 0.11518798 11(1) 6(1) 3968.985 3826.973 0.01141737 11(1) 7(1) 2813.817 2731.048 0.11412260 11(1) 8(1) 2782.476 2702.784 0.09735746 11(1) 9(1) 2711.442 2633.366 0.16169521 11(1) 10(1) 2680.588 2602.729 0.54476426 12(1) 1(1) 5088.674 4879.347 0.00768361 12(1) 2(1) 4375.316 4203.268 0.04842201 12(1) 3(1) 4355.478 4189.266 0.01675260 12(1) 4(1) 4312.201 4155.139 0.01883462 12(1) 5(1) 4264.632 4113.438 0.15244059 12(1) 6(1) 3924.804 3791.782 0.08617691 12(1) 7(1) 2769.636 2701.631 0.04976413 12(1) 8(1) 2738.296 2672.381 0.32693937 12(1) 9(1) 2667.261 2603.056 0.03768331 12(1) 10(1) 2636.407 2569.480 0.02401824 12(1) 11(1) 2571.387 2505.101 0.02514797 13(1) 1(1) 4976.897 4762.702 0.03986395 13(1) 2(1) 4263.539 4093.755 0.03686090 13(1) 3(1) 4243.701 4078.214 0.04748054 13(1) 4(1) 4200.424 4035.356 0.01556735 13(1) 5(1) 4152.855 3999.910 0.02016006 13(1) 6(1) 3813.027 3678.141 0.09809256 13(1) 7(1) 2657.859 2588.603 0.03925389 13(1) 8(1) 2626.519 2559.331 0.04597686 13(1) 9(1) 2555.484 2487.477 0.19455288 13(1) 10(1) 2524.630 2453.648 0.70869264 13(1) 11(1) 2459.610 2391.053 0.20121004 13(1) 12(1) 2415.430 2357.898 0.14884524 14(1) 1(1) 4904.237 4695.460 0.01914247 14(1) 2(1) 4190.879 4024.896 0.17331339 14(1) 3(1) 4171.041 4009.882 0.08315070 14(1) 4(1) 4127.764 3969.181 0.13111522 14(1) 5(1) 4080.195 3927.440 0.23416365 14(1) 6(1) 3740.367 3606.213 0.17024045 14(1) 7(1) 2585.199 2514.404 0.00164236 14(1) 8(1) 2553.859 2486.784 0.03766365 14(1) 9(1) 2482.824 2423.103 0.09248379 14(1) 10(1) 2451.970 2387.953 0.51403609 14(1) 11(1) 2386.950 2322.686 0.17667042 14(1) 12(1) 2342.770 2289.751 0.03265779 14(1) 13(1) 2230.993 2175.954 0.22288339 15(1) 1(1) 4872.158 4657.202 0.03653668 15(1) 2(1) 4158.800 3988.415 0.04625320 15(1) 3(1) 4138.962 3973.613 0.02309231 15(1) 4(1) 4095.685 3930.996 0.02286198 15(1) 5(1) 4048.116 3895.905 0.22798561 15(1) 6(1) 3708.288 3570.674 0.01255850 15(1) 7(1) 2553.121 2478.247 0.16503837 15(1) 8(1) 2521.780 2450.607 0.01263365 15(1) 9(1) 2450.745 2374.939 0.38265864 15(1) 10(1) 2419.891 2346.651 0.18458775 15(1) 11(1) 2354.871 2282.588 0.08380349 15(1) 12(1) 2310.691 2250.135 0.06376272 15(1) 13(1) 2198.914 2135.828 0.03973360 15(1) 14(1) 2126.254 2064.907 0.10507654 16(1) 1(1) 4830.924 4625.704 0.00671319 16(1) 2(1) 4117.566 3956.147 0.12465746 16(1) 3(1) 4097.728 3940.628 0.04549996 16(1) 4(1) 4054.451 3899.961 0.06281260 16(1) 5(1) 4006.882 3863.419 0.16152603 16(1) 6(1) 3667.054 3540.647 0.01390958 16(1) 7(1) 2511.887 2447.298 0.07750998 16(1) 8(1) 2480.546 2419.942 0.02821023 16(1) 9(1) 2409.511 2351.634 0.08905502 16(1) 10(1) 2378.657 2315.561 0.36398581 16(1) 11(1) 2313.638 2255.132 0.05815286 16(1) 12(1) 2269.457 2221.314 0.01165749 16(1) 13(1) 2157.680 2107.493 0.29626886 16(1) 14(1) 2085.020 2037.253 0.14299371 16(1) 15(1) 2052.941 1992.086 2.58866348 17(1) 1(1) 4695.861 4507.114 0.00912531 17(1) 2(1) 3982.502 3835.892 0.02828415 17(1) 3(1) 3962.664 3820.213 0.05735503 17(1) 4(1) 3919.388 3779.962 0.02208654 17(1) 5(1) 3871.819 3739.987 0.05710560 17(1) 6(1) 3531.991 3414.596 0.12945284 17(1) 7(1) 2376.823 2325.769 0.04486661 17(1) 8(1) 2345.483 2300.378 0.02992210 17(1) 9(1) 2274.448 2233.129 0.01314806 17(1) 10(1) 2243.594 2200.121 0.14653714 17(1) 11(1) 2178.574 2135.455 0.11207756 17(1) 12(1) 2134.393 2100.809 0.02425942 17(1) 13(1) 2022.616 1986.899 0.04435341 17(1) 14(1) 1949.956 1916.415 0.29187898 17(1) 15(1) 1917.878 1878.597 0.05018798 17(1) 16(1) 1876.644 1849.485 0.04972521 18(1) 1(1) 4581.126 4387.911 0.00147716 18(1) 2(1) 3867.768 3716.325 0.02967365 18(1) 3(1) 3847.930 3700.926 0.04404637 18(1) 4(1) 3804.654 3659.340 0.04501097 18(1) 5(1) 3757.085 3621.617 0.06149783 18(1) 6(1) 3417.257 3300.579 0.01491147 18(1) 7(1) 2262.089 2205.399 0.03618571 18(1) 8(1) 2230.748 2174.483 0.38139273 18(1) 9(1) 2159.714 2113.817 0.01954163 18(1) 10(1) 2128.860 2080.837 0.04350365 18(1) 11(1) 2063.840 2015.527 0.28524943 18(1) 12(1) 2019.659 1982.908 0.04628735 18(1) 13(1) 1907.882 1869.939 0.03640155 18(1) 14(1) 1835.222 1797.828 0.08246855 18(1) 15(1) 1803.144 1759.875 0.01456357 18(1) 16(1) 1761.910 1731.605 0.01902481 18(1) 17(1) 1626.846 1611.139 0.15269715 19(1) 1(1) 4539.832 4349.850 0.00446828 19(1) 2(1) 3826.474 3678.224 0.18995139 19(1) 3(1) 3806.636 3662.755 0.01635680 19(1) 4(1) 3763.360 3622.519 0.06148759 19(1) 5(1) 3715.791 3584.997 0.03420184 19(1) 6(1) 3375.963 3261.973 0.07817394 19(1) 7(1) 2220.795 2171.509 0.01592549 19(1) 8(1) 2189.454 2143.010 0.33883357 19(1) 9(1) 2118.419 2075.565 0.03282121 19(1) 10(1) 2087.566 2042.580 0.19858591 19(1) 11(1) 2022.546 1976.821 0.05176585 19(1) 12(1) 1978.365 1944.180 0.35341328 19(1) 13(1) 1866.588 1830.601 0.10700823 19(1) 14(1) 1793.928 1759.320 0.03342177 19(1) 15(1) 1761.849 1722.043 0.02036125 19(1) 16(1) 1720.615 1693.012 0.00234667 19(1) 17(1) 1585.552 1572.448 0.03039071 19(1) 18(1) 1470.818 1456.397 1.58734980 20(1) 1(1) 4209.108 4018.034 0.01420326 20(1) 2(1) 3495.750 3347.555 0.01625555 20(1) 3(1) 3475.912 3332.302 0.00565654 20(1) 4(1) 3432.636 3291.590 0.02619253 20(1) 5(1) 3385.067 3253.361 0.00199699 20(1) 6(1) 3045.239 2931.011 0.01555083 20(1) 7(1) 1890.071 1839.818 0.01948192 20(1) 8(1) 1858.730 1811.489 0.01345068 20(1) 9(1) 1787.695 1740.862 0.03614339 20(1) 10(1) 1756.842 1709.773 0.01987232 20(1) 11(1) 1691.822 1647.177 0.01669425 20(1) 12(1) 1647.641 1613.364 0.02432881 20(1) 13(1) 1535.864 1500.156 0.03007597 20(1) 14(1) 1463.204 1428.187 0.06333883 20(1) 15(1) 1431.125 1390.749 6.77508895 20(1) 16(1) 1389.891 1359.716 6.46475925 20(1) 17(1) 1254.828 1239.621 0.08658164 20(1) 18(1) 1140.094 1119.319 1.13630465 20(1) 19(1) 1098.800 1082.408 0.70827659 21(1) 1(1) 4112.198 3851.683 1.07678190 21(1) 2(1) 3398.840 3174.972 0.05113426 21(1) 3(1) 3379.002 3157.357 0.02224726 21(1) 4(1) 3335.726 3124.219 0.00690563 21(1) 5(1) 3288.157 3090.056 0.14043859 21(1) 6(1) 2948.329 2762.231 0.03747105 21(1) 7(1) 1793.161 1671.906 0.02509847 21(1) 8(1) 1761.820 1642.836 0.02590921 21(1) 9(1) 1690.786 1571.523 0.63940379 21(1) 10(1) 1659.932 1541.078 0.86862447 21(1) 11(1) 1594.912 1477.146 0.63037058 21(1) 12(1) 1550.731 1444.636 0.05983603 21(1) 13(1) 1438.954 1333.178 6.68833422 21(1) 14(1) 1366.294 1255.426 0.35688443 21(1) 15(1) 1334.216 1217.402 4.71861262 21(1) 16(1) 1292.982 1196.456 7.15269516 21(1) 17(1) 1157.918 1072.288 11.85473864 21(1) 18(1) 1043.184 951.690 1.62874619 21(1) 19(1) 1001.890 912.444 9.23205280 21(1) 20(1) 671.166 574.803 3.09809658 22(1) 1(1) 4062.544 3871.689 0.15704548 22(1) 2(1) 3349.186 3201.739 0.00462624 22(1) 3(1) 3329.348 3186.385 0.06232363 22(1) 4(1) 3286.071 3145.732 0.05841027 22(1) 5(1) 3238.502 3108.435 0.07621970 22(1) 6(1) 2898.674 2786.996 0.02695085 22(1) 7(1) 1743.506 1694.536 0.00794629 22(1) 8(1) 1712.166 1666.193 0.05335966 22(1) 9(1) 1641.131 1600.424 0.06989057 22(1) 10(1) 1610.277 1564.871 0.48813665 22(1) 11(1) 1545.257 1501.280 0.83245324 22(1) 12(1) 1501.077 1467.774 0.64420630 22(1) 13(1) 1389.300 1354.945 6.09573932 22(1) 14(1) 1316.640 1284.105 6.47137643 22(1) 15(1) 1284.561 1245.230 4.43308313 22(1) 16(1) 1243.327 1217.216 0.23606824 22(1) 17(1) 1108.263 1095.768 2.46048870 22(1) 18(1) 993.529 973.377 24.21629190 22(1) 19(1) 952.235 937.207 0.58477394 22(1) 20(1) 621.511 605.470 0.22553419 22(1) 21(1) 524.601 423.860 15.94631144 23(1) 1(1) 4026.845 3927.530 0.01741322 23(1) 2(1) 3313.487 3257.368 0.06018238 23(1) 3(1) 3293.649 3241.408 0.02484532 23(1) 4(1) 3250.372 3203.003 0.05377013 23(1) 5(1) 3202.803 3162.792 0.09887474 23(1) 6(1) 2862.976 2856.820 0.37635311 23(1) 7(1) 1707.808 1748.745 0.01328785 23(1) 8(1) 1676.467 1722.413 0.11984267 23(1) 9(1) 1605.432 1654.508 0.15647824 23(1) 10(1) 1574.579 1620.714 0.06219132 23(1) 11(1) 1509.559 1557.897 3.09714164 23(1) 12(1) 1465.378 1522.652 0.68908588 23(1) 13(1) 1353.601 1408.106 0.25199191 23(1) 14(1) 1280.941 1338.999 1.07287380 23(1) 15(1) 1248.862 1300.552 0.80776507 23(1) 16(1) 1207.628 1272.283 0.35271321 23(1) 17(1) 1072.565 1160.143 8.56277072 23(1) 18(1) 957.831 1030.988 0.17693684 23(1) 19(1) 916.537 1001.446 1.08061206 23(1) 20(1) 585.813 661.186 0.05426962 23(1) 21(1) 488.903 489.352 2.78245250 23(1) 22(1) 439.248 518.318 1.17295851 24(1) 1(1) 3953.647 3768.012 0.06958258 24(1) 2(1) 3240.288 3097.005 0.02581006 24(1) 3(1) 3220.450 3081.893 0.04801870 24(1) 4(1) 3177.174 3041.456 0.05659953 24(1) 5(1) 3129.605 3003.066 0.25127331 24(1) 6(1) 2789.777 2681.506 0.01587291 24(1) 7(1) 1634.609 1590.535 0.04029526 24(1) 8(1) 1603.269 1561.503 0.01425066 24(1) 9(1) 1532.234 1494.177 0.23805202 24(1) 10(1) 1501.380 1460.525 0.61807190 24(1) 11(1) 1436.360 1396.210 0.04109915 24(1) 12(1) 1392.179 1364.058 0.20596026 24(1) 13(1) 1280.402 1250.475 0.85362374 24(1) 14(1) 1207.742 1178.771 0.04415144 24(1) 15(1) 1175.664 1140.321 0.96602375 24(1) 16(1) 1134.430 1110.594 1.47582654 24(1) 17(1) 999.366 991.630 20.98211483 24(1) 18(1) 884.632 870.639 0.88783526 24(1) 19(1) 843.338 831.701 0.69867291 24(1) 20(1) 512.614 501.538 0.00284498 24(1) 21(1) 415.704 328.602 1.20296058 24(1) 22(1) 366.050 358.262 0.58425014 24(1) 23(1) 330.351 414.134 0.32028846 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000159 RMS 0.000000037 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00253 0.00300 0.00329 0.04054 0.04418 Eigenvalues --- 0.04753 0.05930 0.08929 0.10007 0.10882 Eigenvalues --- 0.14234 0.15111 0.16694 0.17412 0.22013 Eigenvalues --- 0.24582 0.26205 0.27645 0.31613 0.33049 Eigenvalues --- 0.33544 0.34038 0.36693 0.52632 Angle between quadratic step and forces= 74.02 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000175 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88020 -0.00000 0.00000 -0.00000 -0.00000 2.88020 R2 2.69465 0.00000 0.00000 0.00000 0.00000 2.69465 R3 2.05936 -0.00000 0.00000 -0.00000 -0.00000 2.05936 R4 2.07235 -0.00000 0.00000 -0.00000 -0.00000 2.07235 R5 3.47258 0.00000 0.00000 0.00000 0.00000 3.47258 R6 2.06288 0.00000 0.00000 0.00000 0.00000 2.06288 R7 2.06113 0.00000 0.00000 0.00000 0.00000 2.06113 R8 2.54060 -0.00000 0.00000 -0.00000 -0.00000 2.54060 R9 1.82061 0.00000 0.00000 0.00000 0.00000 1.82061 A1 1.95257 -0.00000 0.00000 -0.00000 -0.00000 1.95257 A2 1.91854 -0.00000 0.00000 -0.00000 -0.00000 1.91854 A3 1.92674 -0.00000 0.00000 0.00000 0.00000 1.92674 A4 1.84965 0.00000 0.00000 -0.00000 -0.00000 1.84965 A5 1.93542 -0.00000 0.00000 -0.00000 -0.00000 1.93542 A6 1.87794 0.00000 0.00000 0.00000 0.00000 1.87794 A7 1.97697 -0.00000 0.00000 -0.00000 -0.00000 1.97697 A8 1.94421 0.00000 0.00000 0.00000 0.00000 1.94421 A9 1.91713 0.00000 0.00000 0.00000 0.00000 1.91713 A10 1.90738 -0.00000 0.00000 -0.00000 -0.00000 1.90738 A11 1.83301 0.00000 0.00000 0.00000 0.00000 1.83301 A12 1.87962 -0.00000 0.00000 -0.00000 -0.00000 1.87962 A13 1.69217 -0.00000 0.00000 -0.00000 -0.00000 1.69217 A14 1.90506 0.00000 0.00000 0.00000 0.00000 1.90506 D1 3.05465 0.00000 0.00000 -0.00000 -0.00000 3.05465 D2 -1.06982 -0.00000 0.00000 -0.00000 -0.00000 -1.06983 D3 1.01126 -0.00000 0.00000 -0.00000 -0.00000 1.01126 D4 1.00472 0.00000 0.00000 -0.00000 -0.00000 1.00471 D5 -3.11976 -0.00000 0.00000 -0.00000 -0.00000 -3.11976 D6 -1.03868 -0.00000 0.00000 -0.00000 -0.00000 -1.03868 D7 -1.06429 0.00000 0.00000 -0.00000 -0.00000 -1.06430 D8 1.09442 -0.00000 0.00000 -0.00000 -0.00000 1.09441 D9 -3.10768 -0.00000 0.00000 -0.00000 -0.00000 -3.10769 D10 1.20889 0.00000 0.00000 0.00000 0.00000 1.20889 D11 -2.98346 -0.00000 0.00000 0.00000 0.00000 -2.98346 D12 -0.95048 0.00000 0.00000 0.00000 0.00000 -0.95048 D13 1.14101 -0.00000 0.00000 -0.00000 -0.00000 1.14101 D14 -1.03774 -0.00000 0.00000 -0.00000 -0.00000 -1.03774 D15 -3.05006 0.00000 0.00000 -0.00000 -0.00000 -3.05006 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000004 0.000006 YES RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-2.984510D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5241 -DE/DX = 0.0 ! ! R2 R(1,7) 1.4259 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0898 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0966 -DE/DX = 0.0 ! ! R5 R(2,3) 1.8376 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0916 -DE/DX = 0.0 ! ! R7 R(2,6) 1.0907 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3444 -DE/DX = 0.0 ! ! R9 R(7,8) 0.9634 -DE/DX = 0.0 ! ! A1 A(2,1,7) 111.8739 -DE/DX = 0.0 ! ! A2 A(2,1,9) 109.9242 -DE/DX = 0.0 ! ! A3 A(2,1,10) 110.3943 -DE/DX = 0.0 ! ! A4 A(7,1,9) 105.9774 -DE/DX = 0.0 ! ! A5 A(7,1,10) 110.8914 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.5981 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.2718 -DE/DX = 0.0 ! ! A8 A(1,2,5) 111.3948 -DE/DX = 0.0 ! ! A9 A(1,2,6) 109.8433 -DE/DX = 0.0 ! ! A10 A(3,2,5) 109.2848 -DE/DX = 0.0 ! ! A11 A(3,2,6) 105.0238 -DE/DX = 0.0 ! ! A12 A(5,2,6) 107.6945 -DE/DX = 0.0 ! ! A13 A(2,3,4) 96.9543 -DE/DX = 0.0 ! ! A14 A(1,7,8) 109.1521 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 175.0187 -DE/DX = 0.0 ! ! D2 D(7,1,2,5) -61.2964 -DE/DX = 0.0 ! ! D3 D(7,1,2,6) 57.9411 -DE/DX = 0.0 ! ! D4 D(9,1,2,3) 57.566 -DE/DX = 0.0 ! ! D5 D(9,1,2,5) -178.7492 -DE/DX = 0.0 ! ! D6 D(9,1,2,6) -59.5117 -DE/DX = 0.0 ! ! D7 D(10,1,2,3) -60.9795 -DE/DX = 0.0 ! ! D8 D(10,1,2,5) 62.7054 -DE/DX = 0.0 ! ! D9 D(10,1,2,6) -178.0571 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) 69.2643 -DE/DX = 0.0 ! ! D11 D(9,1,7,8) -170.9396 -DE/DX = 0.0 ! ! D12 D(10,1,7,8) -54.4585 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 65.3752 -DE/DX = 0.0 ! ! D14 D(5,2,3,4) -59.4581 -DE/DX = 0.0 ! ! D15 D(6,2,3,4) -174.7555 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.801513D+00 0.203724D+01 0.679551D+01 x 0.104622D+00 0.265922D+00 0.887021D+00 y 0.581882D-01 0.147900D+00 0.493340D+00 z 0.792523D+00 0.201439D+01 0.671929D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.516532D+02 0.765422D+01 0.851647D+01 aniso 0.184360D+02 0.273194D+01 0.303969D+01 xx 0.632385D+02 0.937098D+01 0.104266D+02 yx 0.302113D+01 0.447686D+00 0.498118D+00 yy 0.475250D+02 0.704247D+01 0.783581D+01 zx 0.538675D+00 0.798235D-01 0.888156D-01 zy 0.666170D+00 0.987162D-01 0.109837D+00 zz 0.441962D+02 0.654920D+01 0.728697D+01 ---------------------------------------------------------------------- Dipole orientation: 6 -0.02125692 0.07721795 0.06730007 6 -2.10843973 2.06151761 0.10969784 16 -5.23484124 0.78163603 -0.69423315 1 -5.47424224 -0.73813123 1.32756462 1 -2.20980211 3.00807867 1.93978565 1 -1.73607666 3.49926329 -1.31946322 8 2.40774820 1.16600647 0.48637106 1 2.51563535 1.73985510 2.21080896 1 0.06732596 -0.80855957 -1.78971783 1 -0.41263347 -1.41230702 1.45393945 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.801513D+00 0.203724D+01 0.679551D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.801513D+00 0.203724D+01 0.679551D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.516532D+02 0.765422D+01 0.851647D+01 aniso 0.184360D+02 0.273194D+01 0.303969D+01 xx 0.627466D+02 0.929809D+01 0.103455D+02 yx 0.275668D+01 0.408497D+00 0.454514D+00 yy 0.473830D+02 0.702143D+01 0.781240D+01 zx 0.318817D+01 0.472437D+00 0.525657D+00 zy 0.126723D+01 0.187785D+00 0.208939D+00 zz 0.448302D+02 0.664314D+01 0.739149D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-6\Freq\RB3LYP\6-311+G(2d,p)\C2H6O1S1\ESSELMAN\11-Ma r-2025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311 +G(2d,p) Freq\\2-mercaptoethanol C1\\0,1\C,-0.0066983474,0.0433927639, 0.0337159763\C,-1.1038003461,1.0975477218,0.1238385095\S,-2.7963504565 ,0.3990567362,-0.0316899763\H,-2.7784656735,-0.3247628734,1.1011195587 \H,-1.0329552913,1.6676811534,1.0520533608\H,-1.0107850065,1.800510557 6,-0.7049121588\O,1.2938652946,0.6280028664,0.043382793\H,1.4681339368 ,0.9968416797,0.9161821588\H,-0.0862615071,-0.4956629947,-0.9100422132 \H,-0.112495553,-0.688483491,0.8435200913\\Version=ES64L-G16RevC.01\St ate=1-A\HF=-553.3132465\RMSD=7.387e-09\RMSF=2.929e-07\ZeroPoint=0.0795 823\Thermal=0.0853432\ETot=-553.2279033\HTot=-553.2269591\GTot=-553.26 24634\Dipole=0.1046218,0.0581882,0.7925226\DipoleDeriv=0.8862022,0.147 778,0.025129,-0.003495,0.3394077,-0.0388973,0.027079,-0.0398651,0.2684 215,0.2674784,0.0564306,0.0114171,0.2766181,0.0505901,0.0384926,-0.045 6094,0.0016898,0.0607633,-0.1979285,0.0402613,0.0887952,-0.0065633,-0. 1467585,-0.0868819,0.1289735,-0.0613272,-0.0156274,0.0106247,0.0102656 ,-0.1006661,-0.0552605,0.0600594,0.0584716,-0.0278291,0.0820022,-0.020 4203,-0.0827604,-0.066055,-0.0548245,-0.024716,-0.0081509,-0.0733667,- 0.0535656,-0.1008875,-0.0502476,0.0012707,-0.028543,0.0205434,0.000365 8,-0.0012371,0.0538946,0.0009421,0.072901,0.0010928,-1.1671819,-0.1050 376,-0.0644354,-0.1161567,-0.5260889,0.0738448,-0.1055837,0.0499732,-0 .2643636,0.3151234,-0.0030107,0.0730787,-0.0379231,0.2852681,-0.063419 3,0.0544491,-0.059137,0.1409218,0.0126791,-0.011896,-0.0129052,-0.0085 355,0.0132952,-0.0462939,-0.0141548,-0.0778074,-0.051541,-0.0455078,-0 .0401932,0.0138678,-0.0243338,-0.066385,0.0841556,0.035299,0.1324581,- 0.0689995\Polar=63.2385387,3.0211333,47.5249618,0.5386755,0.6661702,44 .1962148\Quadrupole=-4.010311,1.1486997,2.8616113,1.3668161,1.9364384, -0.4781549\PG=C01 [X(C2H6O1S1)]\NImag=0\\0.40979196,0.01084429,0.53148 344,0.00634541,0.01291998,0.63275075,-0.10259077,0.05694841,0.00174081 ,0.33481368,0.06525593,-0.14307517,-0.00648003,-0.02391119,0.48054335, 0.00786010,-0.00516860,-0.08679752,-0.00003111,-0.01398967,0.57837941, -0.02679031,-0.01782969,-0.00167505,-0.10526216,-0.01669556,-0.0322132 4,0.17757147,0.00563872,0.00461834,0.00283293,-0.03305897,-0.04306808, -0.00491810,0.04587679,0.12054510,-0.00132092,0.00056179,-0.00061561,- 0.00998822,0.00643970,-0.04948532,0.03985883,-0.11567947,0.23372460,0. 00132561,-0.00101236,0.00168625,-0.00116696,-0.01522570,0.02177539,-0. 02161498,0.00895900,-0.02885943,0.02609308,0.00072823,0.00086165,-0.00 105262,-0.00113330,-0.00699915,0.01065018,-0.00468276,-0.07324940,0.10 760382,0.00715237,0.07981488,-0.00014381,-0.00010893,-0.00035143,-0.00 008847,-0.00083711,0.00230217,-0.00752805,0.11834754,-0.19179878,0.007 86295,-0.11614393,0.18780559,0.00096522,0.01325574,0.02165490,-0.04026 617,-0.00678498,-0.01591439,-0.01461540,-0.01584081,-0.02005150,0.0015 8448,0.00135074,0.00060963,0.05211441,-0.00187197,-0.01316836,-0.02289 370,-0.00082179,-0.11673397,-0.11520235,-0.00748880,-0.00465577,-0.005 78778,0.00057335,-0.00013141,-0.00033932,0.00428410,0.12308567,-0.0016 7516,-0.00068819,-0.00088483,-0.01256267,-0.11326403,-0.24275058,0.000 69924,0.00139685,0.00247005,-0.00015880,0.00025469,0.00088982,0.012763 18,0.12447075,0.25699458,0.00141281,0.01760588,-0.01884403,-0.04355868 ,-0.01566622,0.01942108,-0.00500583,-0.01615429,0.01936949,-0.00632566 ,-0.00315670,-0.00066956,0.00068226,0.00228058,-0.00187279,0.05303919, -0.00160360,-0.01839548,0.01969859,-0.01203733,-0.15398102,0.13046651, -0.00321437,-0.00636157,0.00657478,-0.00148595,-0.00055918,-0.00069913 ,0.00229877,0.01144281,-0.01272277,0.01414685,0.16691199,0.00025889,-0 .00146435,0.00229728,0.01716899,0.12979505,-0.20635628,0.00050085,-0.0 0181197,0.00273651,-0.00115897,-0.00149953,0.00092535,0.00253648,0.017 29463,-0.02026076,-0.01855513,-0.14090410,0.21810901,-0.18113141,-0.05 261040,0.02539070,-0.04287333,-0.01550163,-0.00196384,-0.00797076,0.00 354941,0.00062140,0.00039218,-0.00006259,-0.00045273,0.00281940,-0.000 61011,0.00146571,0.00255469,-0.00111826,-0.00088700,0.30756403,-0.0637 5129,-0.09048568,0.00210295,0.01048783,0.01075842,-0.00135678,0.004436 99,0.00121672,0.00042954,0.00057846,-0.00015919,-0.00024068,-0.0006475 9,0.00176055,0.00165285,-0.00149776,0.00267929,-0.00099233,0.13589331, 0.16809950,-0.01478444,-0.01567224,-0.09371566,0.00222233,-0.00018373, 0.00265330,-0.00026099,-0.00011037,0.00189759,-0.00060020,-0.00001643, 0.00016705,-0.00043948,0.00178736,0.00117671,0.00059276,-0.00143668,0. 00022644,0.06282518,0.18145703,0.51449245,-0.01116569,-0.01718039,-0.0 3899665,0.00004022,-0.00114822,-0.00194601,0.00009369,0.00049933,0.000 68027,-0.00000354,-0.00004589,-0.00001011,-0.00059525,0.00094101,0.000 89596,-0.00005135,0.00008670,0.00010322,-0.04804229,-0.03440358,-0.040 81894,0.06366035,-0.00304232,-0.00990478,-0.01844924,0.00037151,0.0020 4179,0.00200717,0.00044883,-0.00028842,-0.00018591,-0.00011698,-0.0000 1269,0.00006335,-0.00013483,0.00029660,-0.00069118,0.00021080,-0.00009 024,0.00023716,-0.04830096,-0.07621446,-0.15984614,0.05361538,0.085238 35,0.00577542,0.00242468,-0.00043377,0.00025505,0.00121569,0.00075523, 0.00086997,-0.00003205,0.00005036,-0.00000621,0.00005247,0.00003851,-0 .00047284,-0.00000224,-0.00025395,-0.00014925,-0.00004954,-0.00025465, -0.08576967,-0.18138633,-0.43693561,0.07833485,0.17667166,0.43287102,- 0.04461680,-0.00233471,-0.00515301,0.00023915,0.01294122,0.02146089,0. 00155951,0.00001983,0.00012162,-0.00008109,-0.00000285,-0.00002918,-0. 00340763,0.00349011,-0.00016141,0.00077582,-0.00072392,-0.00056214,-0. 01405126,-0.02144073,-0.03275492,-0.00545825,-0.00417442,-0.00021971,0 .06325684,-0.00526951,-0.10917216,-0.10496808,0.00172597,-0.01324668,- 0.02226453,-0.00053270,0.00084031,0.00066526,0.00010711,0.00003845,0.0 0011187,0.00307654,-0.00258726,-0.00008540,-0.00089368,0.00072307,-0.0 0003440,-0.00809764,-0.00761090,-0.01391005,-0.00215564,-0.00123508,0. 00032705,0.01068129,0.12089180,-0.01293886,-0.11116273,-0.25710770,-0. 00022429,-0.00066670,-0.00075831,0.00033906,0.00075878,0.00062582,-0.0 0004254,-0.00006898,-0.00011774,-0.00008513,0.00029257,0.00170040,0.00 025604,-0.00016041,0.00100339,-0.00406822,-0.00083758,0.00289624,0.000 94996,0.00085461,0.00254216,0.01617069,0.12156687,0.26952263,-0.047200 62,-0.00768678,0.00785067,0.00062501,0.01673635,-0.01844887,0.00203476 ,0.00051099,-0.00043154,-0.00020313,-0.00014725,0.00044934,0.00071868, -0.00077647,0.00060673,-0.00352327,0.00365109,0.00059482,-0.01926126,- 0.02965563,0.02401869,0.00152209,0.00112299,0.00138239,0.00178372,0.00 135826,-0.00035671,0.06350401,-0.00692848,-0.15276181,0.11628922,0.001 42886,-0.01623948,0.01977617,-0.00031874,0.00040278,-0.00062173,0.0004 7071,0.00039604,-0.00015367,-0.00085768,0.00069114,-0.00032357,0.00312 452,-0.00236968,-0.00062016,-0.01314112,-0.01004425,0.00793125,-0.0002 0869,0.00016893,0.00077860,0.00154417,0.01135844,-0.01057644,0.0148864 5,0.16839788,0.01062337,0.11835859,-0.19514151,0.00150759,-0.00202917, 0.00205790,-0.00059063,-0.00078414,0.00039479,-0.00049844,0.00022032,0 .00013946,-0.00060085,0.00038009,0.00091856,0.00045139,-0.00076725,0.0 0157371,0.00283846,-0.00082869,0.00714148,0.00080745,-0.00066149,0.001 62070,0.00112718,0.01859140,-0.02030689,-0.01566551,-0.13247966,0.2016 0179\\0.00000017,-0.00000013,0.00000026,-0.00000004,0.00000017,-0.0000 0018,0.00000010,0.00000034,-0.00000047,-0.00000032,0.00000056,-0.00000 023,0.00000005,0.00000026,-0.00000037,0.00000037,-0.00000022,-0.000000 43,0.00000002,-0.00000040,0.00000038,-0.00000008,-0.00000020,0.0000003 1,0.00000008,-0.00000041,0.00000033,-0.00000034,0.00000002,0.00000039\ \0.00046598,0.00013466,0.00130243,0.01397754,0.00503910,-0.00258946,-0 .00082881,-0.00013647,-0.00061460,0.00039391,-0.00020777,0.00018086,0. 00038172,0.00070832,-0.00014395,-0.00125650,-0.00022119,-0.00008343,-0 .01089108,-0.00161560,-0.00034096,0.00025121,0.00005972,-0.00008234,0. 00117324,0.00128392,-0.00293660,-0.00287300,0.00030701,0.00008137,-0.0 0007370,0.00079346,0.00016723,-0.00112083,0.00385820,0.00805978,-0.000 36876,-0.00091403,0.00013625,-0.00426986,-0.00049144,-0.00171543,-0.00 310472,-0.00206788,-0.00509151,-0.00002311,0.00012300,-0.00006272,-0.0 0066828,-0.00074873,-0.00051598,0.00167466,-0.00480456,0.00874889,-0.0 0083870,-0.00012409,-0.00001122,0.00018108,-0.00024974,-0.00015019,-0. 00057865,-0.00501557,-0.00831922,0.00420008,0.00532774,0.00837418,0.00 014963,-0.00002233,0.00016850,-0.00008436,-0.00111258,0.00135799,0.008 13850,0.00470336,0.00671539,-0.00783889,-0.00361172,-0.00787851,0.0003 8024,-0.00027481,0.00040181,0.00035600,0.00435755,0.00749352,0.0008397 6,0.00074302,-0.00118174,0.00001786,-0.00003164,0.00008461,-0.00118702 ,0.00040782,0.00032143,0.00019301,0.00419630,0.00653362,0.00343473,0.0 0040418,0.00021872,-0.00052145,0.00004967,-0.00002567,-0.00000684,-0.0 0493819,-0.00681354,-0.00012590,0.00063398,0.00063755,0.00750504,0.002 71069,-0.00773340,-0.00090498,-0.00085606,-0.00097550,0.00002693,0.000 03655,-0.00000039,-0.00738222,-0.00343375,0.00802206,-0.00015642,0.000 39704,0.00034548,-0.00070047,-0.00570409,0.00638886,-0.00101855,-0.000 68724,-0.00069876,0.00003301,0.00008037,-0.00046051,-0.00005084,-0.000 60345,0.00080124,0.00182505,-0.00027070,-0.00043729,0.00019431,-0.0054 4688,-0.00679074,0.00032533,-0.00040845,-0.00012733,-0.00038135,0.0000 3828,0.00006665,-0.00014230,0.00056020,-0.00004651,0.00090617,0.006292 65,0.00706981,-0.00035259,0.00063327,-0.00055536,0.00630109,0.00001595 ,0.00834632,-0.00035447,-0.00093321,0.00102787,-0.00042971,-0.00015406 ,-0.00014520,0.00091786,0.00088289,0.00029782,-0.00603994,-0.00064409, -0.00886069,0.00170976,-0.00037804,0.00849643,0.00029082,-0.00010919,0 .00326455,0.00004854,-0.00023167,0.00023076,-0.00016795,0.00005878,0.0 0006819,-0.00050469,0.00067174,0.00022154,0.00039127,-0.00072224,0.000 10351,0.00765373,-0.00129721,-0.00139059,0.00457096,-0.00000715,0.0000 8202,-0.00059083,-0.00032761,-0.00003392,-0.00004946,0.00010824,0.0000 5711,0.00007790,-0.00011101,-0.00038816,-0.00032036,0.00008678,0.00033 982,-0.00023294,0.01852874,0.02266681,0.01074876,0.00344536,0.00019401 ,0.00191309,0.00109538,0.00038283,-0.00025472,-0.00000665,-0.00015081, 0.00000231,-0.00003095,-0.00005123,-0.00050843,-0.00023614,-0.00034231 ,-0.00037641,-0.00011420,0.00012791,0.00892661,0.01017369,-0.03077990, -0.00196729,-0.00188355,0.00211236,-0.00014735,0.00021640,0.00017493,- 0.00014893,0.00005779,-0.00003228,0.00003724,0.00001723,-0.00000335,0. 00003778,-0.00022119,-0.00011785,-0.00012058,0.00000723,-0.00010844,-0 .00915078,-0.01632959,-0.02683429,0.01106665,-0.00079073,-0.00106420,0 .00063085,-0.00000590,-0.00002980,-0.00039407,0.00010593,0.00006225,0. 00010250,-0.00000653,-0.00002230,-0.00003317,-0.00010084,0.00008490,0. 00006438,0.00005021,0.00004443,0.00009565,-0.01718843,-0.02031109,-0.0 1749607,0.01791572,0.02119426,0.00105792,0.00206755,0.00357705,-0.0001 6201,-0.00018153,-0.00004974,-0.00011368,-0.00001754,-0.00006366,0.000 01783,0.00001371,0.00000430,0.00015112,-0.00011689,-0.00008596,-0.0000 7231,0.00005514,-0.00002475,-0.02569562,-0.01890239,0.02944928,0.02404 549,0.01655689,-0.03252449,-0.00032513,-0.00735893,-0.01374171,0.00030 853,0.00091992,-0.00064266,-0.00001320,0.00025763,0.00030640,-0.000027 35,-0.00000545,0.00003536,0.00006040,0.00016706,-0.00005523,-0.0000933 3,0.00007306,0.00001941,-0.00268317,-0.00220860,0.00266892,0.00018302, -0.00007640,0.00084794,0.00258520,-0.00717540,-0.01406909,-0.00877419, -0.00110162,-0.00096267,0.00029900,-0.00043089,0.00028601,0.00006120,0 .00002564,0.00001888,0.00001407,-0.00005980,-0.00002342,0.00021577,0.0 0006499,-0.00013608,0.00008531,-0.00159664,-0.00111775,0.00090994,0.00 007422,0.00001232,0.00042583,0.00896202,0.01540742,-0.01322574,-0.0089 2923,0.01447597,0.00009859,-0.00039834,-0.00030227,-0.00020662,0.00021 346,0.00015678,0.00004053,-0.00006025,-0.00008943,0.00002352,-0.000185 03,0.00002057,0.00003749,-0.00002229,-0.00018438,0.00171403,0.00216863 ,0.00358590,0.00074628,0.00047554,-0.00012440,0.01224332,0.00876955,-0 .01711381,0.00049356,0.00931737,-0.01083224,-0.00017758,-0.00071633,-0 .00107904,0.00006627,-0.00029363,0.00037009,-0.00003738,-0.00005764,-0 .00008917,0.00005051,-0.00013395,0.00003143,-0.00010914,-0.00012316,-0 .00005671,0.00241249,0.00155740,0.00371416,0.00021024,0.00009696,-0.00 007669,0.00000504,0.00123748,-0.00147140,-0.00291400,0.00901641,0.0150 8630,-0.00234313,0.00124968,0.00111360,0.00046211,0.00047057,-0.000394 89,0.00006182,-0.00011275,0.00001178,0.00013360,-0.00014448,0.00013863 ,0.00004262,0.00002273,0.00001724,0.00025121,0.00096693,0.00009576,0.0 0225964,0.00014573,0.00002922,0.00009923,-0.00073031,0.00058438,-0.002 03203,-0.01088450,-0.01668202,-0.01060435,-0.00173249,-0.01596108,0.00 020410,-0.00040424,0.00013810,-0.00018037,0.00015904,-0.00003939,0.000 01082,0.00000421,-0.00008141,-0.00000005,-0.00001055,0.00015955,0.0000 7485,-0.00017672,-0.00002954,0.00267000,0.00310480,-0.00241568,0.00001 717,-0.00000250,-0.00015764,-0.00168174,-0.00200647,-0.00042491,0.0094 8957,0.00106493,0.01881200,-0.00563992,-0.00294956,0.00117559,0.001982 54,-0.00785650,0.00341502,-0.00015145,-0.00036899,0.00282670,0.0002208 2,0.00113391,0.00068592,-0.00078798,0.00114546,-0.00534139,0.00099047, -0.00104444,-0.00130361,-0.00580164,0.00105098,0.00334206,0.00187220,0 .00060348,-0.00192518,0.00255070,-0.00706968,0.00033606,-0.00878168,-0 .00032894,0.00123847,-0.00008444,0.00186774,0.00739665,-0.00516612,0.0 2795903,-0.08425126,-0.00043124,0.00022944,0.00044951,0.00368718,-0.00 056352,-0.00758979,-0.03391614,0.04029234,0.09020114,-0.00012982,0.000 03802,-0.00030645,-0.00329651,0.00657440,0.00282915,0.00578712,-0.0305 1509,0.02933384,-0.00253548,-0.00083575,-0.00037187,-0.00056431,-0.001 39067,0.00050720,0.00198733,-0.02104311,0.07563639,-0.03813539,0.02348 456,-0.07654207,0.00056473,-0.00001417,-0.00036909,-0.00160189,-0.0012 4977,0.00200225,0.03449295,-0.03501898,-0.08161755,-0.03238845,0.03588 819,0.07940477,0.00004166,-0.00073477,0.00042170,-0.00033468,0.0005239 4,0.00118342,0.00053173,0.00068867,-0.00075174,0.00076389,0.00049789,- 0.00009979,-0.00067231,0.00013023,0.00081220,-0.00032907,0.00077117,0. 00678258,0.00171896,0.00008546,-0.00092888,-0.00080856,0.00009308,0.00 073197,0.00044259,-0.00112925,-0.00735968,0.00001790,-0.00037111,-0.00 043479,0.00025893,0.00114321,-0.00729659,0.00078500,0.00041961,-0.0014 0293,0.00030998,0.00005083,0.00042727,-0.00126393,-0.00220726,0.008350 35,-0.00023854,0.00080807,0.00089842,0.00064747,-0.00197374,-0.0003569 7,-0.00239563,0.00175759,0.00143382,0.00058355,-0.00120201,-0.00086578 ,-0.00015772,0.00023218,-0.00019547,0.00150008,0.00051234,-0.00104502, -0.00011496,-0.00092657,-0.01088631,0.00231069,-0.00091873,0.00124929, -0.00074895,0.00067220,0.00009750,-0.00020065,0.00012677,-0.00003532,0 .00098363,0.00039564,0.01040507,0.00031877,-0.00067439,0.00065261,0.00 029323,0.00123242,0.01047009,-0.00053882,0.00016964,-0.00000429,0.0003 1249,0.00012104,-0.00004723,0.00056722,0.00118512,0.00029563,-0.001000 41,-0.00203771,-0.01127540,0.00459195,-0.00333625,-0.00169041,0.000351 71,-0.00121840,0.00005256,0.00015804,-0.00029348,0.00000650,-0.0008373 0,0.00003550,0.00020010,-0.00003967,-0.00013750,-0.00003446,0.00001985 ,0.00008249,-0.00009002,-0.00449447,0.00042805,-0.00042839,0.00309553, -0.00096687,-0.00021356,0.00048645,-0.00016854,-0.00024074,-0.00019134 ,-0.00025323,0.00012892,0.00014574,-0.00005927,-0.00009384,0.00004533, 0.00009899,0.00011654,0.00001000,0.00143036,-0.02398497,-0.00231387,0. 00145827,-0.00162976,0.00047605,0.00019057,0.00013491,0.00066529,-0.00 041610,0.00015113,-0.00030332,0.00039537,0.00005932,-0.00010992,0.0000 6503,0.00007759,-0.00009331,0.00005677,-0.00011109,0.01299967,-0.02926 044,0.02594931,-0.00021673,0.00328008,-0.00038245,-0.00013815,0.000041 02,0.00013587,0.00001328,-0.00016354,-0.00002178,-0.00013438,0.0000698 6,0.00006571,-0.00004819,-0.00007760,-0.00005941,0.00002148,-0.0000334 3,-0.00002409,-0.00130665,-0.00122574,-0.00967732,0.00143337,-0.000942 27,0.00054445,-0.00157170,-0.00006358,-0.00031858,-0.00007169,-0.00012 269,-0.00000015,-0.00007216,0.00010072,0.00008660,0.00002068,0.0001006 2,0.00002184,0.00005939,-0.00002532,-0.00001682,0.00001303,0.00318783, 0.02529383,0.02857045,-0.00190057,-0.02535834,0.00030664,0.00000072,-0 .00019784,-0.00015325,0.00005499,0.00008409,0.00002301,-0.00000706,0.0 0000090,0.00002144,-0.00000490,-0.00002333,0.00002228,-0.00001013,-0.0 0002819,0.00004971,0.00000061,0.00001980,-0.01026660,0.02680456,-0.024 21365,0.00994292,-0.02671646,0.02418059,0.00025811,0.00090013,0.000884 26,-0.00028410,-0.00027216,0.00067415,0.00000261,0.00007172,0.00020605 ,0.00012671,-0.00013716,-0.00023422,-0.00011399,0.00009859,0.00017379, 0.00012326,-0.00000592,-0.00004291,0.00002615,0.00133843,-0.00052919,0 .00023044,-0.00034187,-0.00003384,-0.00033119,0.00121380,0.00722608,0. 00485121,0.00025001,0.00114488,-0.00010841,0.00027024,-0.00035062,0.00 008616,-0.00022750,0.00006237,-0.00004192,-0.00005222,0.00009453,-0.00 012666,0.00007294,0.00001738,0.00003402,-0.00020747,0.00029621,-0.0007 5802,0.00003033,-0.00033880,-0.00007482,-0.00132791,-0.00791643,0.0009 5311,0.00495972,-0.00710093,-0.00003993,-0.00023067,-0.00070410,0.0001 2155,-0.00018343,-0.00005436,-0.00005540,0.00014421,0.00020504,0.00006 317,-0.00008682,0.00003090,0.00000971,-0.00006330,0.00002812,-0.000342 07,-0.00030862,-0.00041831,-0.00002614,-0.00023908,0.00006276,-0.00073 706,-0.00495225,0.00770805,-0.00038747,0.00175978,-0.00270911,0.000434 19,0.00111525,-0.00004307,0.00026164,-0.00104370,0.00045350,-0.0003277 6,0.00052089,-0.00013336,0.00002929,-0.00006636,0.00000767,-0.00010380 ,0.00009521,0.00020455,0.00153041,-0.00062219,-0.00111409,0.00014554,0 .00000714,0.00008768,-0.00003801,-0.00002221,0.00005305,-0.00154402,0. 00163819,-0.00983744,0.00336223,-0.00031769,0.00024260,-0.00116375,0.0 0040456,0.00025086,-0.00008803,0.00003283,-0.00033702,0.00002830,0.000 03762,-0.00002540,0.00000303,-0.00016434,0.00009769,-0.00005318,0.0004 5691,-0.00087399,-0.00030190,-0.00002042,0.00008596,-0.00004752,-0.000 32385,-0.00023559,0.00096024,-0.00174381,0.01063233,-0.00238906,0.0033 1246,0.00651888,0.00005463,-0.00084022,0.00086070,-0.00004373,-0.00000 547,-0.00013377,0.00024672,0.00011762,-0.00004145,-0.00003240,0.000030 14,-0.00001925,0.00012029,-0.00018614,-0.00002823,-0.00083526,-0.00082 721,0.00000055,0.00004667,0.00000754,0.00011487,-0.00036103,0.00109070 ,0.00024284,0.00319318,-0.00269943,-0.00751514,-0.01465400,-0.00707483 ,0.00838636,-0.00586696,0.00631702,0.00025129,-0.00253467,-0.00173494, -0.00141393,0.01066039,0.00197737,0.00335895,0.00025684,0.00237144,-0. 00622970,0.00042859,0.00047919,0.00069764,0.00331280,-0.00227054,-0.00 853209,0.00532702,0.00008620,0.00071982,-0.00426797,0.00584066,-0.0005 5252,0.00271967,0.00015599,0.00126865,0.00043781,0.00414423,-0.0000501 2,0.00364466,-0.00820118,0.01964128,0.00012206,-0.00001123,-0.00017508 ,-0.00072183,0.00100520,0.00241042,0.00167295,-0.01445638,-0.02590141, 0.00017127,0.00027627,-0.00009951,0.00041654,-0.00241436,-0.00000752,- 0.00171418,0.00534085,-0.00070985,0.00152865,-0.00011945,0.00033408,0. 00005114,0.00048543,0.00091399,-0.00222279,0.00251596,-0.02205214,0.01 298607,-0.00318765,0.02098381,0.00006611,0.00004247,0.00014383,0.00046 486,0.00022588,-0.00045950,-0.00181385,0.01058848,0.02358595,0.0010303 4,-0.01079981,-0.02299508,-0.00122450,0.00066307,-0.00060067,0.0003380 5,-0.00334292,-0.00468985,-0.00226003,0.00005420,-0.00018541,-0.000132 69,-0.00023056,0.00002496,0.00292811,0.00058711,-0.00133816,-0.0009643 0,-0.00268891,-0.00062143,0.00068312,-0.00034697,0.00127357,0.00073069 ,-0.00002789,-0.00031577,-0.00012700,0.00231164,0.00063461,-0.00015932 ,-0.00050962,-0.00052274,-0.00402260,0.00109353,0.00451802,-0.00032532 ,-0.00022654,0.00047127,-0.00008915,0.00001916,-0.00010538,0.00476412, -0.00052177,-0.00436102,-0.00074558,0.00014773,0.00027538,-0.00050507, -0.00252535,0.00283432,-0.00054898,-0.00093571,-0.00005111,-0.00047821 ,0.00062552,0.00020160,0.00002129,0.00038452,-0.00042703,0.00233976,0. 00053585,-0.00081686,0.00054490,-0.00187011,0.00134663,-0.00052051,-0. 00031823,0.00012051,-0.00027939,-0.00012158,0.00027280,0.00002326,0.00 018174,-0.00006635,-0.00018040,0.00202919,-0.00114938,0.00006633,0.000 22460,-0.00012684,0.00229924,-0.00051211,0.00096996,0.00011823,-0.0000 6034,-0.00001873,-0.00020807,0.00007680,0.00003602,0.00019242,-0.00014 832,-0.00029026,-0.00260386,0.00056434,-0.00049873,0.01043620,0.001943 41,0.00030381,-0.00478944,-0.00208341,-0.00060643,-0.00003906,0.000280 60,0.00010792,0.00007798,0.00008688,0.00002367,0.00043008,-0.00063411, -0.00023413,0.00014953,-0.00059525,0.00018435,-0.02917293,-0.00796006, -0.00860648,-0.00383781,-0.00115770,-0.00232283,-0.00078904,-0.0003724 0,0.00009155,-0.00006239,0.00011965,-0.00002439,0.00000081,0.00090668, 0.00007902,0.00051164,0.00040452,0.00012825,-0.00030211,-0.00109653,0. 07300777,0.00376318,-0.00452303,0.00320180,-0.00032667,-0.00036983,-0. 00044622,-0.00001459,0.00006097,-0.00018133,0.00005847,-0.00008382,-0. 00006871,0.00055791,0.00011119,0.00026956,-0.00002980,-0.00011171,0.00 010486,-0.05339868,0.06553889,-0.04561117,0.00332500,-0.00596100,0.002 57803,0.00041429,-0.00040324,-0.00079422,0.00035063,0.00012052,0.00002 064,0.00007227,-0.00002545,-0.00004016,-0.00002007,0.00020469,0.000448 68,-0.00012775,0.00008772,-0.00002714,0.01617013,0.01114037,0.04886354 ,-0.01960941,0.00177229,-0.00276845,-0.00161567,0.00012224,0.00056009, 0.00022364,0.00008196,-0.00011491,0.00009137,-0.00004102,-0.00004746,- 0.00002751,-0.00025502,0.00021955,-0.00013202,0.00009184,0.00003969,0. 00011298,0.00233763,-0.05701725,-0.05973843,-0.00468387,0.05939181,-0. 00150808,-0.00003568,-0.00084369,0.00027164,0.00015904,0.00029003,0.00 006265,-0.00003215,-0.00000812,0.00002823,0.00001413,-0.00000309,-0.00 015228,0.00006652,0.00000717,-0.00014303,0.00000864,-0.00012549,0.0525 7158,-0.06046661,0.04240961,-0.05055735,0.06032455,-0.04118113,-0.0007 3582,0.00594245,0.00925531,0.00029734,0.00018486,0.00135817,0.00027902 ,-0.00068723,-0.00048557,-0.00003319,0.00005537,0.00005891,-0.00015375 ,0.00024886,-0.00001604,0.00004632,-0.00010459,-0.00002681,0.00414735, -0.00173365,0.00117473,-0.00012559,0.00056967,-0.00024547,-0.00377656, 0.00473597,-0.00085568,-0.00062434,-0.00016506,0.00141831,0.00209024,0 .00039602,0.00000507,-0.00013847,0.00005261,-0.00004356,-0.00001849,-0 .00034912,0.00016481,-0.00010804,0.00010757,-0.00003400,-0.00006209,0. 00066184,-0.00305190,-0.00216952,-0.00062440,0.00001464,-0.00020503,-0 .00411675,0.00216319,0.00860757,-0.00149186,-0.00054091,0.00023927,0.0 0047236,0.00067223,0.00026665,-0.00023014,-0.00017590,0.00001431,-0.00 002125,-0.00003111,-0.00000087,0.00014188,0.00000040,-0.00003308,-0.00 000566,-0.00002276,0.00064559,-0.00078321,-0.00038865,-0.00040033,0.00 063761,-0.00018601,-0.01021401,0.00139576,0.00076518,0.00063508,0.0057 1164,-0.00515128,-0.00002945,0.00039494,-0.00128333,0.00015388,-0.0002 7227,0.00023022,0.00009155,-0.00020604,-0.00001644,0.00007351,-0.00003 893,0.00006079,-0.00015131,0.00017525,0.00000530,0.00259015,-0.0002508 9,-0.00064810,-0.00044950,0.00000428,-0.00032790,0.00005489,-0.0006986 9,0.00087488,-0.00296879,0.00538976,0.00103758,-0.00056560,0.00049336, 0.00162610,-0.00131796,0.00031797,-0.00018347,0.00013454,0.00000313,-0 .00002136,0.00009190,0.00006029,-0.00002985,0.00005406,-0.00032985,0.0 0015869,0.00010625,-0.00090106,-0.00228373,0.00128528,0.00014466,-0.00 027773,0.00016660,-0.00035898,0.00021913,-0.00011549,-0.00481929,-0.00 024536,-0.00551948,-0.00049187,-0.00208529,-0.00010279,-0.00006037,-0. 00012049,-0.00013403,0.00027362,-0.00000708,-0.00001724,-0.00001962,-0 .00010293,0.00008967,0.00002800,0.00001300,-0.00002339,-0.00004346,-0. 00002801,0.00040232,0.00018982,0.00071025,-0.00009170,0.00012348,-0.00 035926,-0.00085923,-0.00016003,-0.00009247,0.00625587,0.00016043,0.002 07228,0.00812758,0.00173791,0.01137731,-0.00937662,0.01433054,-0.00911 015,-0.00318062,-0.00107359,0.00074481,0.00370957,0.00147335,-0.002787 05,-0.00164832,-0.00067408,0.00259822,0.00353617,-0.00118092,-0.000619 52,-0.00107030,-0.00666284,-0.00163441,-0.00308758,0.00018566,-0.00067 260,-0.00167383,-0.00352878,-0.00044232,0.00238278,0.00002627,-0.00010 190,0.00015029,-0.00245244,0.00096382,-0.00143646,0.00635224,-0.013764 04,0.00009065,0.00028385,0.00041163,0.00009469,0.00013697,-0.00113187, -0.00332489,0.00812231,0.01647749,-0.00022723,-0.00019725,-0.00003879, -0.00057651,0.00108159,0.00002906,0.00121616,-0.00485769,0.00338533,-0 .00071586,-0.00003041,-0.00013526,-0.00006608,-0.00044921,-0.00065665, 0.00085546,-0.00315152,0.01353835,-0.00738161,0.00371450,-0.01299366,0 .00009037,0.00004661,-0.00021698,-0.00051033,-0.00039411,0.00052959,0. 00443994,-0.00599970,-0.01501009,-0.00365971,0.00638375,0.01445945,-0. 00043997,-0.00129813,0.00056579,-0.00026030,0.00215548,0.00192916,0.00 050616,0.00040885,-0.00074865,0.00015776,0.00019484,0.00002414,-0.0002 0544,0.00026560,0.00094253,-0.00057697,0.00136455,0.01076629,0.0072419 5,-0.00025074,-0.00065364,-0.00085838,0.00002964,0.00029259,0.00009838 ,-0.00152172,-0.01124899,-0.00010970,-0.00054952,-0.00090114,0.0012305 0,0.00659052,-0.00732406,-0.00021757,-0.00035017,-0.00070554,0.0001400 5,0.00002085,0.00013122,-0.00207957,-0.00679277,0.00839646,0.00067378, 0.00036424,0.00040825,-0.00021094,0.00041335,-0.00233271,0.00011807,0. 00009816,-0.00018853,0.00029931,-0.00040795,-0.00024728,-0.00014812,0. 00015950,0.00009333,-0.00062365,-0.00087880,-0.00062734,-0.00083101,0. 00046201,-0.01082244,0.00164387,0.00012867,0.00009152,-0.00025008,0.00 020802,-0.00004894,-0.00006158,-0.00014123,-0.00009318,0.00135836,-0.0 0036002,0.01109793,-0.00009226,-0.00071175,0.00077708,-0.00195653,0.00 146484,0.01035504,-0.00017393,-0.00010643,-0.00000585,0.00015146,0.000 00691,-0.00007128,-0.00002494,0.00116754,0.00040484,0.00223097,-0.0020 0789,-0.01111976,-0.00867498,0.02237293,0.00208015,0.00048779,-0.00074 169,-0.00164456,-0.00020720,0.00005485,0.00046233,-0.00016544,-0.00001 266,-0.00002588,0.00020121,-0.00020717,0.00013073,0.00012905,0.0002600 7,-0.00012003,-0.01997304,-0.00922106,-0.00831670,-0.01940478,0.003926 70,-0.00176293,-0.00153203,0.00012388,0.00012390,-0.00035970,0.0001226 7,0.00012699,-0.00000627,0.00129326,-0.00057658,0.00004065,-0.00054448 ,0.00061567,0.00003233,-0.01632529,0.18260174,0.01144240,-0.01063582,0 .01035625,0.00000425,0.00087083,-0.00115547,0.00036365,-0.00025902,-0. 00014272,-0.00007034,0.00002700,0.00006991,0.00071684,-0.00037788,0.00 014025,0.00026484,0.00020722,0.00002104,-0.12183500,0.20236151,-0.1591 6966,0.00582487,-0.02013127,0.00295549,0.00189550,0.00037880,-0.001320 49,0.00091189,0.00010847,0.00006137,0.00006478,0.00000056,-0.00002903, 0.00010010,0.00018625,0.00069699,-0.00035071,0.00034275,-0.00006832,0. 02736388,0.02544322,0.10952093,-0.03246684,0.00762929,-0.00341716,0.00 538526,-0.00018855,0.00209628,0.00078805,0.00036747,-0.00022933,0.0002 8739,-0.00009194,-0.00009483,-0.00001054,-0.00095198,0.00052923,-0.000 20858,0.00025220,-0.00006547,0.00028650,-0.00476775,-0.17161136,-0.190 17070,-0.00501875,0.17207886,-0.00468077,-0.00163511,-0.00231011,0.000 88454,0.00021310,0.00098939,0.00013804,0.00003225,0.00001134,0.0000779 9,0.00005195,-0.00002033,-0.00041043,0.00013000,-0.00016733,-0.0004547 3,0.00011301,-0.00031300,0.11707534,-0.18016839,0.14748827,-0.11077725 ,0.18171568,-0.14394880,-0.00125715,0.00092899,-0.00137741,-0.00005035 ,-0.00142494,0.00022979,-0.00023140,0.00024562,0.00025275,-0.00000315, -0.00001553,-0.00004116,0.00008469,-0.00000460,0.00017553,-0.00004693, -0.00005028,0.00000642,0.00338698,-0.00415874,0.00062966,-0.00184500,0 .00324791,-0.00092207,-0.00033270,-0.00021906,0.00838974,0.00428973,-0 .00086128,0.00115653,0.00024224,-0.00024180,-0.00012950,0.00006631,-0. 00003223,0.00001728,0.00001043,-0.00012583,0.00002610,-0.00012425,-0.0 0000277,-0.00005521,-0.00000504,0.00182309,-0.00333672,-0.00051165,-0. 00139821,0.00197792,-0.00052606,0.00126279,-0.00733133,-0.00193398,0.0 0302950,-0.00870831,0.00035179,0.00000253,-0.00028436,-0.00015123,0.00 000959,0.00013949,-0.00003913,0.00005427,0.00005146,0.00004100,-0.0000 3391,-0.00001853,0.00001047,-0.00001237,-0.00003207,0.00125575,-0.0015 7182,-0.00023804,-0.00072257,0.00191906,-0.00030033,0.00091037,-0.0044 9985,0.00998319,0.00224131,-0.00288950,0.00471094,-0.00014031,0.000866 91,0.00108618,0.00006496,0.00001567,-0.00008504,-0.00004982,0.00015736 ,-0.00004106,0.00000392,-0.00002130,-0.00006027,0.00016015,0.00002881, 0.00004716,-0.00254826,-0.00066015,-0.00103722,-0.00149847,-0.00047790 ,-0.00093067,0.00029500,-0.00020471,0.00027753,0.00147152,-0.00078309, -0.00532418,-0.00162866,-0.00005411,-0.00155207,0.00004068,0.00001493, 0.00016081,-0.00004708,0.00002268,-0.00004588,-0.00006698,-0.00001355, 0.00001564,0.00001492,0.00002776,-0.00009254,-0.00012701,-0.00245639,0 .00213600,-0.00151149,0.00008818,-0.00126415,0.00007359,-0.00003123,-0 .00071482,0.00110300,0.00318481,0.00668118,0.00103375,-0.00297737,0.01 032125,0.00022659,-0.00057351,0.00027569,0.00004091,-0.00016266,-0.000 04388,0.00002408,0.00004751,0.00007704,-0.00001335,0.00000204,0.000043 84,0.00021539,-0.00015953,-0.00001606,0.00262117,0.00060848,0.00263017 ,-0.00031711,0.00000787,-0.00142911,0.00013612,0.00105814,-0.00059250, -0.00396754,0.00214902,-0.01126645,-0.02795410,0.01037245,-0.01859505, -0.00167177,0.00008025,-0.00403820,0.00740452,-0.01614799,-0.00113988, -0.05204516,-0.01725404,0.01404408,0.00110617,-0.00694106,-0.01456081, -0.00098604,0.00142950,0.00009489,-0.00140792,-0.00285857,0.00180372,0 .00488637,0.00156064,0.00027069,0.02864717,0.00963950,0.00353746,-0.03 689172,-0.00063651,-0.00020375,0.00001963,0.01133186,0.00245060,0.0011 2565,-0.01197317,0.00241035,0.00008120,0.00002141,-0.00043006,0.002512 15,0.00062188,0.00037109,-0.00190923,-0.00298646,-0.00235166,0.0000879 9,0.00016892,-0.00011804,0.00067643,0.00088464,-0.00151209,0.00004661, 0.00105045,-0.00025182,-0.00094659,-0.00005014,0.00004246,0.00011373,0 .00079325,0.00059126,-0.00091335,0.00113188,-0.00339341,0.00267035,-0. 00189657,0.00286136,0.00010093,0.00002155,0.00006324,-0.00001489,-0.00 031752,0.00011041,-0.00181222,0.00194245,0.00320442,0.00172791,-0.0017 8537,-0.00299427,0.00036151,0.00043916,0.00055549,0.00166743,0.0043727 5,0.00678191,0.00017842,0.00076067,0.00088781,-0.00000910,-0.00010712, -0.00000559,-0.00166157,0.00019464,0.00133659,0.00137546,0.00409783,0. 00075976,-0.00115145,-0.00009805,-0.00020813,-0.00059639,0.00012883,-0 .00004149,0.00002593,-0.00458295,-0.00198618,0.00036016,0.00054793,0.0 0062138,0.00600273,-0.00022636,-0.00395480,0.00002344,0.00010077,-0.00 015895,0.00003072,-0.00009848,-0.00013152,-0.00712054,-0.00005229,0.00 393911,0.00045298,0.00039299,-0.00018850,0.00182991,0.00599479,-0.0067 8461,0.00033277,0.00027711,-0.00111633,0.00010710,0.00016334,-0.000046 30,-0.00012853,-0.00044412,0.00064410,-0.00231667,-0.00031981,0.001671 18,-0.00145602,0.00583008,-0.00454995,0.00238043,-0.00023574,-0.000508 91,0.00037561,-0.00024969,-0.00002372,0.00001632,-0.00037361,0.0003860 3,0.00014745,-0.00578980,0.00308270,-0.00014185,-0.00050574,0.00044087 ,-0.00595105,0.00122352,0.00222706,-0.00011543,-0.00013360,0.00007382, -0.00002152,0.00002271,-0.00017509,-0.00062584,0.00064593,0.00015110,0 .00708309,-0.00165270,-0.00246119,0.01130938,0.00904220,0.00046419,0.0 1160579,0.00177533,-0.00005540,0.00283473,-0.00032612,0.00004163,0.000 01830,-0.00001553,0.00005211,-0.00033133,0.00083081,0.00028139,-0.0001 2275,0.00108031,-0.00025906,-0.01892407,0.00818824,0.00246126,-0.00480 433,0.00052684,0.00120007,-0.00017367,-0.00037925,-0.00055416,-0.00013 421,-0.00008954,-0.00000673,0.00006422,-0.00047886,-0.00022310,-0.0005 3368,-0.00081696,0.00002651,0.00037870,-0.00844949,0.02117828,0.002576 55,-0.00071560,0.00203133,-0.00024250,0.00045398,-0.00127280,0.0000446 6,-0.00001294,-0.00051649,0.00011692,0.00000104,-0.00003968,-0.0002818 6,-0.00029944,-0.00023689,0.00031753,0.00028787,-0.00013452,-0.0091627 9,0.03207144,-0.02793679,0.00034885,-0.00310804,0.00042179,0.00069447, 0.00044329,0.00017523,0.00016748,-0.00008257,-0.00016112,0.00001375,0. 00000655,0.00000513,0.00005987,-0.00014299,-0.00014208,-0.00002362,0.0 0006908,-0.00003144,-0.00161161,0.00215774,0.00663848,0.00120113,0.002 68031,0.00101925,0.00400652,-0.00031391,0.00035435,0.00006619,0.000061 22,-0.00002344,0.00006481,-0.00002088,-0.00000754,-0.00001742,-0.00021 143,0.00003048,0.00007503,0.00000067,-0.00006008,0.00001723,-0.0037179 1,-0.02591154,-0.03171737,0.00101108,0.02429892,-0.00078977,-0.0002899 9,0.00033114,0.00014402,-0.00003661,0.00007420,-0.00012141,-0.00004065 ,-0.00006638,0.00001541,0.00000931,-0.00000227,-0.00005915,-0.00006007 ,-0.00013216,-0.00004688,0.00003596,0.00001417,0.00793453,-0.02685171, 0.02788820,-0.00679267,0.02731965,-0.02774813,0.00122216,-0.00059685,- 0.00055903,-0.00027711,0.00037155,-0.00032753,-0.00003693,-0.00021006, -0.00018050,0.00001098,-0.00000163,0.00000807,-0.00004754,-0.00005696, -0.00003936,-0.00008927,0.00008802,0.00001972,-0.00160791,-0.00095664, -0.00008394,-0.00064167,0.00079830,-0.00010633,0.00162459,-0.00092616, -0.00049992,-0.00139562,0.00034649,0.00013056,0.00017149,0.00019336,-0 .00000421,-0.00006605,-0.00000542,-0.00000574,-0.00000241,0.00017920,0 .00008616,0.00013651,-0.00002823,-0.00008493,0.00011720,0.00022585,0.0 0003004,0.00007549,-0.00047773,0.00064949,-0.00003213,0.00038373,-0.00 055048,-0.00137564,-0.00094191,-0.00002882,0.00028047,0.00011323,0.000 34457,0.00010435,-0.00009835,-0.00009560,0.00000853,-0.00001154,-0.000 00334,-0.00008605,0.00006258,0.00000503,0.00004850,-0.00006644,-0.0001 2569,0.00011782,-0.00005611,-0.00023046,-0.00006536,0.00021035,-0.0000 2352,0.00102566,0.00086705,0.00009251,0.00188035,-0.00212348,0.0019650 5,-0.00020345,0.00071325,0.00057898,-0.00016490,-0.00019167,0.00009620 ,-0.00000546,-0.00002404,-0.00001516,-0.00008915,0.00007296,-0.0000405 3,-0.00004191,-0.00009885,0.00004338,-0.00317052,0.00029792,0.00007696 ,-0.00020865,-0.00028745,-0.00017776,-0.00015728,0.00010891,-0.0000582 9,0.00216098,-0.00224898,-0.00127611,0.00095421,0.00047660,-0.00041991 ,-0.00007622,0.00009961,0.00003507,0.00002905,0.00002926,-0.00001645,0 .00005225,0.00000219,-0.00014012,-0.00009689,0.00025020,0.00006118,-0. 00011326,-0.00044548,0.00179936,-0.00014445,0.00012360,-0.00034990,-0. 00005376,0.00018054,0.00024904,-0.00007886,0.00153245,0.00005783,0.001 84623,0.00035259,0.00091423,-0.00018312,-0.00007972,0.00020165,-0.0000 2232,0.00008350,-0.00003020,0.00000398,-0.00000839,-0.00003191,-0.0000 4619,0.00004973,-0.00010228,0.00008940,-0.00006848,-0.00001054,0.00058 557,0.00003935,0.00044810,-0.00004797,-0.00002498,-0.00033525,0.000243 24,0.00012847,0.00006532,-0.00246883,-0.00047207,-0.00111911,0.0049719 3,-0.00061581,0.00883028,-0.01155831,0.01900195,0.01050436,0.00363710, 0.00962696,0.00159048,-0.07101081,0.00941406,-0.01049582,0.00483229,-0 .03018124,0.00849585,0.00413666,-0.00186615,-0.00283281,-0.03128847,-0 .04413579,0.01604581,0.00208692,-0.00031577,-0.00185500,0.07622616,0.0 3115868,0.01493531,-0.07918896,-0.00150500,-0.00136094,-0.00065827,0.0 3148369,0.00747740,0.00398877,-0.05290427,-0.02258874,0.00177595,0.000 02787,0.00011055,0.01319430,0.00486412,0.00125890,0.01415671,0.0064778 1,0.00943187,-0.00099018,0.00028457,-0.00006413,-0.00243385,-0.0010393 2,-0.00356700,0.00143394,0.01643863,-0.02406072,0.00028496,-0.00006626 ,-0.00040632,0.00074117,-0.00156344,0.00002604,0.00144037,0.01764125,0 .01170314,-0.00588264,-0.01683991,-0.01195423,-0.00016076,-0.00015986, -0.00016120,-0.00169583,0.00176373,-0.00215599,-0.02547385,-0.00625874 ,-0.01148534,0.02740340,0.00418672,0.01432294,-0.00180760,-0.00096778, 0.00080981,0.00402036,0.00483037,0.00355879,-0.00018720,0.00309245,0.0 0115483,0.00005144,0.00023659,-0.00026448,-0.00306146,0.00310423,-0.00 124517,-0.00489970,0.00472883,0.04099723,0.02398303,0.00115979,0.00049 314,0.00011337,-0.00033695,0.00035167,0.00020089,-0.00765515,-0.039601 46,-0.00098970,-0.00088989,-0.00186136,0.00651925,0.02044499,-0.046362 95,-0.00024646,-0.00036680,-0.00108259,0.00053095,-0.00041536,-0.00003 041,-0.00716104,-0.02426760,0.04640768,0.00216509,-0.00244237,0.002886 55,-0.00256359,-0.01398420,0.01378802,0.00228925,0.00385580,-0.0063838 7,0.00159479,0.00050737,0.00033367,0.00058442,-0.00041927,0.00131143,- 0.00440188,-0.00393804,0.00091083,-0.00097332,-0.01156585,-0.04464332, 0.01425285,0.00233874,0.00357131,-0.00573513,0.00159141,0.00035158,0.0 0041172,0.00041685,-0.00094741,0.00492682,0.01167005,0.04031506,-0.000 45198,-0.00173932,0.00167159,0.01268372,0.01142792,0.03239872,-0.00184 060,-0.00326348,0.00177856,-0.00020696,0.00015047,-0.00075683,0.001576 50,0.00509243,0.00160588,-0.01156188,-0.01233600,-0.03575218,-0.007625 18,-0.00382858,0.00071317,-0.00906379,0.00226390,0.00010697,-0.0016340 4,-0.00052109,0.00012406,0.00015285,-0.00004218,-0.00008521,-0.0000876 2,-0.00069485,-0.00013426,0.00023278,-0.00037715,0.00000060,0.01199504 ,-0.00231091,0.00180157,0.00178221,-0.00041254,-0.00126318,-0.00017718 ,0.00056751,0.00061721,-0.00013873,0.00000699,-0.00000349,-0.00007735, 0.00059197,-0.00047911,0.00035083,0.00053324,0.00065113,0.00010758,-0. 00146276,-0.00899545,-0.00070367,-0.00104561,-0.00063602,-0.00133896,- 0.00063951,0.00115639,-0.00020525,0.00019096,0.00006360,0.00001201,-0. 00016806,0.00006853,0.00008433,-0.00003374,0.00047642,-0.00042017,-0.0 0019008,-0.00015039,-0.00458971,-0.00950360,0.00983373,-0.00000543,0.0 0048286,-0.00010211,-0.00086948,-0.00014634,-0.00021364,0.00008359,0.0 0008438,0.00004300,-0.00003639,-0.00006712,0.00000915,-0.00006582,-0.0 0012006,0.00023233,-0.00004162,0.00003701,-0.00003025,0.00352360,0.001 69182,0.00462191,-0.00311512,-0.00141149,-0.00117418,-0.00208136,0.000 24631,-0.00047083,-0.00030705,-0.00000204,0.00002855,0.00002699,-0.000 01799,0.00001749,0.00001446,0.00007680,0.00022592,-0.00001809,0.000055 51,0.00003163,0.00011853,0.00377636,0.00778314,0.00949125,-0.00240555, -0.00650435,0.00067466,0.00006079,-0.00048951,-0.00052556,-0.00020314, 0.00001351,0.00013741,0.00012632,0.00001839,-0.00002120,-0.00002753,0. 00002159,0.00015327,0.00010462,-0.00002044,-0.00000160,0.00002899,-0.0 0002565,0.00378205,0.00683366,-0.01101691,-0.00459075,-0.00724727,0.01 115518,-0.00081079,0.00110557,0.00236120,0.00082727,-0.00199005,-0.000 90858,-0.00012222,-0.00006447,-0.00002329,0.00002837,0.00004350,0.0000 5180,0.00037721,0.00066606,0.00000578,-0.00021019,0.00008738,-0.000241 03,0.00214427,-0.00037367,0.00107925,0.00037470,-0.00061391,0.00022181 ,-0.00280226,0.00077266,-0.01799936,-0.01245413,-0.00205346,0.00183619 ,0.00082458,0.00007990,0.00006194,0.00004304,0.00001678,-0.00002029,0. 00001060,-0.00041373,-0.00036438,0.00009407,0.00012565,0.00001524,0.00 041343,0.00042713,0.00009515,0.00150779,0.00057185,-0.00021771,0.00023 216,0.00070779,0.01618028,0.00231991,-0.01042882,0.01384472,0.00025608 ,0.00083188,0.00208221,0.00011756,-0.00009179,-0.00003066,-0.00005315, -0.00003193,-0.00001564,-0.00015423,-0.00002543,0.00009446,0.00025485, -0.00028227,-0.00062874,0.00040154,0.00056643,0.00020752,-0.00000241,- 0.00011424,-0.00008906,-0.00316676,0.01189165,-0.01502458,-0.00162188, -0.00332965,0.00521834,0.00123064,-0.00032586,-0.00054807,-0.00098744, 0.00003988,0.00001903,-0.00008593,0.00015021,-0.00011790,0.00017625,-0 .00043263,-0.00006827,0.00035095,-0.00026040,0.00007188,0.00036209,0.0 0116836,0.00146027,0.00015195,0.00029601,0.00016992,0.00019365,-0.0002 3457,0.00002661,0.00022972,-0.00344343,0.02113911,-0.00529085,-0.00030 925,-0.00195956,0.00199659,0.00027622,-0.00000300,0.00020329,-0.000104 22,-0.00006558,-0.00009217,-0.00020838,0.00056958,0.00014104,0.0000982 4,-0.00025605,0.00002844,0.00045921,-0.00020697,0.00039058,-0.00012883 ,0.00028034,0.00009140,0.00043180,0.00041295,-0.00231549,0.00292865,-0 .01991080,0.00495723,-0.00296098,-0.02015031,0.00060500,0.00081352,-0. 00160380,0.00027416,-0.00014478,-0.00006329,0.00002679,0.00000678,0.00 019235,0.00024221,-0.00026787,0.00077333,-0.00020699,-0.00010358,-0.00 014096,-0.00031919,0.00025615,-0.00000288,0.00003276,0.00011679,0.0004 3291,0.00061983,-0.00256319,-0.00044024,-0.00623181,0.00484717,0.02100 289,0.00876946,-0.00120220,0.01617363,0.02122609,-0.03797638,-0.001061 46,0.00160951,0.00913971,0.00075271,-0.06448332,0.01027542,-0.00931650 ,-0.00689099,-0.03701695,-0.01342806,-0.00483526,0.00306620,-0.0000169 6,-0.00219612,0.04915387,0.02136568,0.00091748,-0.00045496,0.00164588, 0.06588936,0.02700721,0.00662231,-0.07040376,-0.00078120,-0.00191850,- 0.00112258,0.02932106,0.00841110,0.00196117,-0.02453489,-0.00377928,-0 .00217541,-0.00150938,-0.00082125,0.00460247,-0.00077168,-0.00341858,- 0.02108063,-0.00835726,-0.00101835,0.00040670,0.00030027,-0.00015572,0 .00248018,0.00452422,-0.00139414,0.00195720,-0.00877159,0.01220802,-0. 00442918,0.00005378,0.00009084,-0.00007422,0.00179416,0.00298955,-0.00 297533,-0.00672438,-0.00612048,0.00570417,0.00448984,0.00417105,0.0003 3184,0.00014430,0.00004503,0.00022392,-0.00154828,0.00111494,0.0094445 4,0.00392599,0.00370396,-0.00955868,-0.00263077,-0.00421562,0.00276003 ,-0.00263857,-0.00335439,-0.00269695,-0.00641195,-0.00655379,0.0054711 3,0.00312774,0.00600032,-0.00007801,-0.00073700,-0.00014905,-0.0065204 7,-0.00552490,0.00257482,0.00383996,-0.00425012,-0.04811227,-0.0313997 1,0.00417817,0.00195362,0.00420630,-0.00019691,-0.00062702,0.00004735, 0.00554525,0.04381363,0.00051383,0.00220439,0.00371176,-0.00632982,-0. 02624348,0.03995762,0.00223263,0.00179597,0.00112293,-0.00064149,-0.00 005254,-0.00059165,0.00499987,0.02932431,-0.04221673,-0.00255419,0.000 59982,-0.00125864,0.00356820,0.00223653,0.00514049,-0.00147903,0.00196 937,0.00067191,-0.00022747,0.00088725,-0.00025653,0.00065254,-0.000158 66,-0.00075771,-0.00040692,0.00395240,-0.00412619,0.00501564,0.0027195 3,0.06004818,-0.01430085,-0.00006149,0.00102396,0.00061988,-0.00035063 ,-0.00041912,0.00002181,0.00020884,0.00036992,-0.00649108,-0.00591654, -0.05660442,0.00160922,0.00223617,-0.00251542,0.00104809,-0.01033294,- 0.05902984,0.00114192,0.00152035,0.00010153,-0.00049314,-0.00002655,-0 .00008841,-0.00120930,-0.00670223,-0.00052735,-0.00299230,0.01481821,0 .06066339,-0.01000163,-0.00357367,-0.00214391,-0.00775062,0.00147613,0 .00080227,-0.00143453,-0.00056089,-0.00080353,-0.00000884,0.00015148,0 .00006759,0.00041989,0.00020669,-0.00001061,-0.00021016,-0.00084019,0. 00047502,0.01706434,-0.00481151,-0.00110207,0.00144425,-0.00012480,-0. 00204388,0.00055421,0.00042344,0.00060744,0.00027050,-0.00000380,0.000 01596,0.00004920,0.00010263,0.00069450,-0.00023705,0.00104173,-0.00042 529,-0.00065132,0.00613777,0.00901851,0.00011990,0.00210678,0.00056040 ,0.00286684,0.00092382,0.00069644,0.00047453,-0.00023117,0.00028884,-0 .00014014,0.00002525,-0.00002934,0.00029419,0.00035238,-0.00040504,-0. 00014808,-0.00010486,0.00040789,0.00303392,0.00532303,-0.00937744,-0.0 0039152,0.00024203,-0.00005472,-0.00003098,-0.00028219,-0.00017368,0.0 0022568,-0.00000061,0.00006481,-0.00002271,0.00002318,0.00001563,0.000 08694,0.00027498,-0.00019416,0.00006966,-0.00000416,0.00012448,-0.0001 7891,-0.00301560,-0.00158838,0.00070390,-0.00046889,0.00024641,-0.0009 4388,0.00016590,0.00050342,0.00056135,-0.00001481,0.00002890,0.0000426 3,0.00001434,-0.00001244,-0.00002117,0.00005155,-0.00015758,-0.0000598 4,-0.00003484,0.00002683,-0.00013013,-0.00331178,-0.00744942,-0.004932 14,0.00311367,0.00703296,-0.00051615,0.00043107,0.00033067,-0.00007036 ,0.00008830,0.00007280,0.00018046,0.00010107,0.00011378,-0.00001387,-0 .00001216,-0.00001059,-0.00006721,-0.00004344,0.00011761,0.00002707,-0 .00005431,-0.00004070,-0.00097474,-0.00518231,0.00792136,0.00187441,0. 00524788,-0.00809818,-0.00047018,-0.00532266,-0.01190378,0.00010083,0. 00072807,0.00123826,-0.00118000,0.00050395,0.00033185,0.00002330,-0.00 003120,-0.00006543,0.00029497,-0.00045410,-0.00004903,0.00022352,-0.00 036060,0.00023149,-0.00168099,0.00161878,-0.00225194,-0.00030430,0.000 65239,-0.00023060,0.00271024,-0.00494458,0.03578428,0.02634154,0.00152 187,-0.00283374,-0.00311832,-0.00000018,-0.00042046,-0.00020700,-0.000 09729,0.00001391,0.00000621,0.00034297,-0.00002695,-0.00003377,0.00000 242,0.00022292,-0.00071059,-0.00070463,0.00035336,-0.00119602,-0.00032 424,0.00005144,-0.00040168,0.00334133,-0.03167475,-0.01143600,0.022271 51,-0.03209898,-0.00003086,-0.00215663,-0.00394251,-0.00059330,0.00018 483,0.00017282,0.00002053,0.00004109,0.00006458,0.00030990,0.00005408, -0.00015338,-0.00054648,0.00052250,0.00106246,-0.00011633,-0.00091701, 0.00040564,0.00001996,0.00041699,0.00011464,0.01314789,-0.02513292,0.0 3344666,-0.00104566,0.00291024,-0.00475352,0.00131380,-0.00253649,0.00 134967,0.00003646,-0.00027293,0.00018019,-0.00010118,0.00009291,-0.000 05382,-0.00039008,0.00037960,0.00023648,0.00036386,0.00065283,0.000064 51,0.00378144,-0.00136864,-0.00266083,-0.00015776,-0.00016752,-0.00020 899,0.00028262,0.00086232,-0.00077531,-0.00408350,0.00345168,-0.038406 72,0.01036667,-0.00327036,0.00378220,-0.00350258,0.00018188,0.00021370 ,0.00000185,0.00009156,-0.00010224,0.00000537,0.00040854,-0.00048265,- 0.00020692,-0.00062708,-0.00011679,-0.00002098,0.00101910,0.00033091,- 0.00226705,-0.00002705,-0.00027051,-0.00017441,-0.00067595,-0.00147001 ,0.00471557,-0.00055232,0.03652212,-0.00483805,0.00702534,0.03186622,- 0.00086688,-0.00222198,0.00320042,-0.00006835,0.00022164,-0.00024567,0 .00016865,0.00000106,0.00000711,-0.00027054,0.00032101,-0.00101578,0.0 0012027,-0.00004693,-0.00003353,-0.00032967,-0.00065349,-0.00046874,-0 .00008835,-0.00018169,-0.00052139,-0.00044870,0.00445255,0.00092809,0. 00662163,-0.00891752,-0.03371671,-0.03312848,0.00744774,-0.01261333,0. 01293733,-0.05085588,-0.01141433,0.01313379,-0.01901983,-0.00031651,0. 01362965,-0.01893406,0.01731660,0.00083888,0.05367169,-0.00855012,-0.0 0479869,0.00666656,0.00142107,-0.05974900,0.00746594,-0.00081773,0.001 44714,-0.00018613,-0.00108489,-0.01855063,-0.01297936,0.00413842,0.018 54896,0.00033940,0.00077683,0.00073256,-0.01339465,-0.01114208,-0.0038 1758,-0.01810672,-0.00768410,0.00052027,-0.00035373,0.00005683,0.00641 614,-0.00246344,0.00550538,0.04146736,0.02183523,0.00839767,-0.0003237 4,-0.00005701,0.00033320,-0.00965751,-0.00881162,0.00135469,0.00117606 ,0.03348434,-0.04476904,0.00800200,0.00003714,0.00025993,-0.00018963,- 0.00686356,-0.00111505,0.00751393,0.03141303,0.01697859,-0.01587791,-0 .02483996,-0.01570735,-0.00098815,-0.00042612,-0.00023680,-0.00089355, 0.00628926,-0.00531502,-0.04233014,-0.01505132,-0.01399091,0.04297947, 0.00833327,0.01844128,0.00023254,-0.00228014,-0.00021039,0.00430739,0. 01436578,0.02449205,-0.00237319,-0.00530301,-0.00164018,-0.00080650,0. 00089725,-0.00043034,-0.00053668,-0.00097756,0.00304070,0.00245465,0.0 1295577,-0.00995476,-0.00589301,-0.00129511,-0.00054365,-0.00140856,-0 .00007956,0.00019507,0.00009853,-0.00958370,0.00760704,0.00090183,0.00 216074,0.00400622,0.02194093,-0.00503483,0.00472474,-0.00162553,-0.001 45157,-0.00204235,0.00056530,0.00023572,0.00049917,-0.02389604,0.00560 682,-0.00554666,-0.00067710,0.00284026,0.00119737,-0.00702142,-0.02648 756,0.03063648,-0.00024108,0.00223875,-0.00190549,0.00074144,-0.000164 76,0.00169087,-0.00006999,-0.00174406,0.00171987,0.00723719,0.00147939 ,-0.00433697,0.00117249,-0.02692916,0.01072063,-0.00449744,0.00130105, 0.00157372,-0.00177355,0.00021250,-0.00031061,0.00094022,0.00199782,0. 00037211,-0.00084822,0.02326669,-0.00835492,0.00076651,0.00254312,-0.0 0356992,0.02954278,-0.00316131,-0.00431199,-0.00086131,-0.00250670,0.0 0227201,-0.00037694,-0.00005707,0.00044537,0.00279960,-0.00066308,-0.0 0040248,-0.03233310,0.00465385,0.00509994,0.01557713,0.00362186,-0.004 60723,0.00394016,-0.00012429,-0.00075844,-0.00024401,0.00070804,-0.000 24767,0.00064372,-0.00033523,-0.00011659,-0.00049081,0.00080435,0.0007 0156,0.00002090,-0.00098383,0.00059119,-0.01077183,0.00434348,0.000529 63,0.00106745,-0.00002646,-0.00103397,0.00171940,-0.00046369,-0.000134 16,-0.00002432,-0.00005329,-0.00014504,-0.00006125,-0.00067760,-0.0000 2998,-0.00067675,0.00065181,-0.00014933,-0.00066382,0.00878578,0.00980 193,0.00213279,0.00354143,0.00055881,0.00196419,0.00186209,-0.00048193 ,0.00039422,0.00013623,-0.00023854,0.00012653,-0.00016472,0.00017725,- 0.00069800,-0.00006524,-0.00041240,-0.00040625,0.00004756,0.00018899,0 .02531733,0.00696124,-0.01600222,0.00123296,0.00228064,0.00199794,0.00 081655,0.00030463,0.00028618,0.00006049,0.00005723,-0.00001381,-0.0000 2934,-0.00007120,-0.00001928,0.00009218,-0.00021306,-0.00027813,-0.000 16349,-0.00000998,-0.00012850,-0.00889588,-0.01286209,-0.02272533,0.00 721175,0.00145599,0.00080992,0.00173689,-0.00018300,0.00014216,0.00013 519,0.00016373,-0.00006198,0.00000087,-0.00003915,0.00003931,0.0000381 5,-0.00013222,0.00000882,0.00010855,0.00003075,0.00010434,0.00007001,- 0.01254635,-0.00879639,-0.00729122,0.01103292,0.00815716,-0.00028536,0 .00152416,0.00237886,0.00002662,-0.00012479,0.00010214,-0.00003494,-0. 00008246,-0.00004026,-0.00005681,0.00000577,0.00000768,0.00006123,-0.0 0007763,-0.00015801,-0.00006295,0.00008306,-0.00002148,-0.01995867,-0. 00592503,0.01751241,0.02096056,0.00524432,-0.01916452,0.00338239,0.000 43056,-0.00223882,-0.00260097,0.00151515,0.00195043,-0.00004397,-0.000 01537,-0.00005392,0.00010693,0.00005895,0.00001543,-0.00008756,-0.0000 7851,-0.00018401,0.00027343,-0.00009937,0.00024707,-0.00431317,-0.0000 3830,-0.00259454,-0.00029807,0.00047906,-0.00024327,0.00347332,0.00009 026,0.03869476,0.02874653,0.00376654,-0.00191187,-0.00301096,-0.000136 95,0.00014009,0.00002833,0.00002161,-0.00016230,-0.00004489,0.00034717 ,-0.00027243,0.00022863,0.00008520,0.00001675,-0.00054537,-0.00223194, -0.00075387,-0.00318854,-0.00078994,-0.00000944,-0.00040172,-0.0014833 6,-0.03439512,-0.00333854,0.02556365,-0.03170331,0.00074651,-0.0025368 4,-0.00357058,0.00005717,0.00018245,0.00022135,-0.00011197,0.00003259, 0.00005087,-0.00005721,-0.00021305,0.00013669,-0.00048911,0.00023160,0 .00056290,-0.00060609,-0.00158365,-0.00053737,-0.00002102,0.00020942,0 .00015325,0.00386912,-0.02694462,0.03370493,-0.00087662,0.00492206,-0. 00800799,0.00200299,-0.00252036,0.00244788,0.00022023,-0.00000801,0.00 022635,0.00014695,-0.00013167,0.00009229,-0.00026737,0.00021145,0.0001 5421,-0.00009988,-0.00023510,-0.00024730,0.00453379,0.00034035,-0.0035 1094,-0.00002715,-0.00026174,-0.00040640,0.00010767,0.00033140,-0.0000 4887,-0.00574062,0.00471821,-0.04447809,0.01429606,-0.00397734,0.00552 846,-0.00628201,0.00029015,0.00009674,0.00003709,0.00016212,-0.0000325 7,-0.00011586,0.00036866,-0.00042292,-0.00032909,-0.00071708,0.0003642 9,0.00033037,0.00230162,0.00071117,-0.00183884,0.00027086,-0.00039390, -0.00024568,-0.00076883,-0.00134657,0.00505845,-0.00264837,0.03997338, -0.00784799,0.00963607,0.03850257,0.00032190,-0.00313495,0.00274391,-0 .00012035,0.00002316,-0.00014119,-0.00004444,0.00016804,-0.00007890,-0 .00042072,0.00016057,-0.00080492,-0.00004769,-0.00000956,-0.00026335,- 0.00031538,-0.00081327,-0.00076500,-0.00005861,-0.00025218,-0.00077007 ,-0.00076748,0.00513260,0.00098126,0.00930077,-0.01091048,-0.03940432, 0.22187634,-0.00965565,0.08694830,-0.01950891,-0.01230823,-0.04193220, -0.07444705,0.06806798,0.00556306,0.07377047,0.07117115,-0.06242342,-0 .00175836,-0.09445813,0.06921789,0.00734986,-0.00272022,0.00880589,-0. 02451377,-0.00857768,-0.01445327,0.00189597,-0.00253437,-0.00132378,0. 00709448,0.00888397,-0.00065922,-0.00719935,0.00135820,0.00002633,0.00 068834,0.00435699,0.00291899,0.00245880,-0.00020388,0.00070307,0.00007 993,-0.00003811,-0.00127877,-0.00131608,0.00204286,0.00063463,-0.00361 982,-0.00442369,-0.00290275,0.00017991,-0.00021812,0.00015818,0.001697 27,0.00130306,-0.00067138,-0.00140399,-0.00493527,0.00795146,-0.000601 57,-0.00009779,0.00026640,0.00008162,0.00170626,0.00070556,-0.00242416 ,-0.00540694,-0.00357794,0.00503739,0.00315467,0.00250609,0.00015710,0 .00017827,0.00009661,0.00009964,-0.00110028,0.00061789,0.00744876,0.00 371179,0.00399679,-0.00760954,-0.00255413,-0.00432770,-0.00164131,0.00 371344,0.00428838,0.00340516,0.01015030,0.01411626,-0.00389771,-0.0014 9859,-0.00176378,0.00014734,-0.00013577,0.00015270,0.00180080,0.002417 74,-0.00328383,-0.00588253,0.01193964,0.01222033,0.01247490,-0.0020266 7,-0.00058149,-0.00168914,0.00009736,-0.00003354,0.00000827,-0.0122782 6,-0.00894483,0.00046159,-0.00245779,-0.00203291,0.01549447,0.00912568 ,-0.01111449,-0.00169176,-0.00121584,-0.00111182,0.00038421,-0.0001463 1,-0.00009390,-0.01693111,-0.00691955,0.01252665,0.00119937,0.00256765 ,-0.00107589,-0.00301528,-0.00260941,0.00238670,0.00124629,0.00104901, -0.00127938,0.00014388,0.00057930,-0.00030917,-0.00054842,-0.00059545, 0.00140243,0.00074241,-0.00099856,-0.00299646,0.00159429,0.00052747,-0 .01802338,0.00168806,0.00041727,0.00042255,-0.00093605,0.00039886,0.00 022975,-0.00018529,0.00017211,0.00025744,0.00171075,-0.00121902,0.0192 0238,0.00014658,0.00067850,-0.00091890,0.00116822,0.00282536,0.0203465 9,-0.00067365,-0.00111557,0.00028130,-0.00009471,-0.00002100,-0.000303 97,0.00032142,0.00209967,0.00026231,-0.00042990,-0.00428479,-0.0206010 5,-0.14520118,-0.06300116,-0.00503574,-0.00898888,-0.00066440,-0.00127 689,0.00253384,-0.00028962,0.00034424,-0.00028697,0.00015285,0.0000651 6,0.00110101,-0.00003582,0.00051527,0.00046236,0.00018031,0.00004416,0 .19827609,-0.06761158,-0.01754048,-0.00441431,0.00488588,0.00303260,0. 00023915,0.00056116,-0.00017150,0.00001912,0.00006498,0.00005365,0.000 00658,-0.00016744,0.00030530,0.00035019,0.00001641,0.00059751,-0.00019 171,0.11435432,0.03377134,-0.00429474,0.00044194,0.00434807,0.00197120 ,-0.00009656,0.00003201,0.00021769,-0.00024734,0.00034201,-0.00015338, 0.00003124,-0.00001198,-0.00018479,0.00046594,0.00055150,-0.00001704,- 0.00028880,0.00000637,0.08505107,0.02325589,-0.05201602,0.00022316,0.0 0318741,-0.00046975,0.00106491,-0.00054775,-0.00014327,-0.00010068,0.0 0004168,-0.00002659,0.00001277,0.00001359,0.00000623,0.00003547,-0.000 16127,0.00005935,-0.00005543,0.00004449,-0.00011583,-0.03484207,-0.040 85348,-0.07742140,0.03294124,0.00294423,-0.00291016,0.00424894,-0.0000 4434,0.00068334,0.00061622,0.00026017,0.00006561,-0.00005077,0.0000398 9,-0.00002637,-0.00002218,-0.00038840,0.00021381,0.00003805,-0.0000636 2,0.00000580,0.00009029,-0.04035403,-0.01629790,-0.01830502,0.03786449 ,0.01772079,0.00163058,0.00177860,0.00272188,-0.00002327,-0.00000488,0 .00062223,-0.00000968,-0.00002343,-0.00012568,0.00002984,0.00001205,-0 .00001551,-0.00027581,0.00006481,-0.00037896,-0.00000420,0.00006892,-0 .00007085,-0.07764438,-0.01585166,0.04826735,0.07795164,0.01436764,-0. 05179063,0.00259805,0.00722560,0.00949108,-0.00195243,0.00355038,0.004 55715,0.00013662,-0.00010227,-0.00014281,0.00006671,-0.00000149,-0.000 05405,-0.00041409,0.00081867,0.00034734,0.00005513,-0.00003937,0.00002 728,-0.01158691,-0.00798231,-0.00777686,0.00051116,-0.00027989,-0.0012 4387,0.01148885,0.00716900,0.01926388,0.02328804,0.00368883,-0.0042167 7,-0.00634354,0.00007110,-0.00000346,0.00006941,-0.00002584,-0.0000539 8,-0.00001080,0.00053506,-0.00044211,-0.00047397,0.00004825,0.00017417 ,-0.00027202,-0.00751744,-0.00276935,-0.00527834,0.00010029,0.00016784 ,-0.00049469,-0.00357713,-0.01169041,0.00803317,0.01795826,-0.00260145 ,0.00180360,-0.00345360,-0.00336833,-0.00008354,0.00016564,0.00016090, 0.00002099,0.00000574,0.00000768,0.00021438,-0.00041391,0.00089428,-0. 00022894,0.00018830,0.00054386,-0.00502513,-0.00433743,-0.00321518,-0. 00008842,-0.00031049,0.00099539,-0.00576434,-0.01287725,0.00679263,-0. 00668325,-0.00935278,0.00791337,0.00137136,0.00322082,-0.00114545,-0.0 0030547,0.00022375,-0.00022717,0.00004465,0.00003533,0.00004318,0.0000 1175,-0.00017594,-0.00004177,-0.00023032,0.00051646,-0.00039357,-0.001 46729,-0.00326794,0.00260825,0.00020947,0.00002150,-0.00041086,-0.0009 0308,-0.00049212,0.00111824,0.00795217,-0.00669674,-0.01735056,-0.0055 3779,-0.00067058,-0.00411514,0.00258846,-0.00002182,0.00019785,-0.0000 3102,0.00012042,-0.00006962,-0.00003223,-0.00010245,0.00028891,-0.0000 1121,0.00022688,0.00013024,0.00019128,-0.00282501,-0.00098118,0.000021 05,0.00031056,0.00037722,0.00008265,0.00038781,-0.00042980,0.00307474, 0.00927091,0.02195209,0.00594484,-0.00351122,0.03279177,-0.00024708,0. 00099747,-0.00212315,0.00039500,0.00000132,0.00000339,-0.00001566,-0.0 0002245,0.00003409,0.00006236,-0.00020845,0.00049734,-0.00044461,0.000 44460,0.00045433,0.00296224,0.00092418,0.00169588,0.00024804,-0.000672 67,-0.00022520,0.00055909,0.00239315,-0.00020979,-0.00946422,-0.000345 95,-0.03291866,0.12124357,0.20481914,-0.05910459,0.02048303,0.00950380 ,-0.01488331,0.08315394,-0.09505430,-0.00792446,-0.07163748,-0.0929612 9,0.08294051,0.00645450,0.08961396,-0.08823490,-0.00838216,0.00685847, -0.00631403,0.01628578,-0.00577159,-0.00657105,0.00608974,-0.00233658, 0.00038014,-0.00629706,-0.00660338,-0.00007989,0.00026989,-0.00113328, 0.00167208,0.00005432,-0.00394636,-0.00326496,-0.00114116,0.00630348,0 .00372925,0.00034447,-0.00011613,0.00077839,-0.00036576,-0.00093262,0. 00024594,0.00165601,0.00187263,0.00132512,-0.00030147,0.00057159,-0.00 021161,-0.00000825,-0.00074992,0.00011045,0.00063532,0.00132483,-0.002 20597,-0.00026804,0.00002566,-0.00021825,-0.00004306,-0.00038335,-0.00 020056,0.00079950,0.00144262,0.00097397,-0.00191860,-0.00054590,-0.000 38942,-0.00004034,-0.00008784,-0.00016022,0.00008456,0.00036166,-0.000 07006,-0.00234143,-0.00119291,-0.00131814,0.00215163,0.00085158,0.0012 1683,0.00056186,-0.00230654,-0.00288631,0.00030573,0.00294459,0.005746 70,0.00107778,-0.00035661,-0.00019725,-0.00005934,0.00016693,0.0000310 4,-0.00216880,-0.00142387,0.00374569,0.00630866,0.00003969,-0.00262125 ,-0.00637662,-0.00013347,-0.00051066,-0.00067289,0.00014063,0.00008957 ,0.00001827,0.00140333,-0.00071695,-0.00152868,0.00223607,0.00212897,0 .00195741,-0.00225272,0.00680341,0.00033183,0.00021109,0.00015358,-0.0 0011602,0.00010660,0.00010511,-0.00134809,0.00014846,-0.00647011,-0.00 018060,-0.00260911,0.00175745,0.00299152,0.01080587,-0.01353019,-0.000 20843,-0.00116548,0.00096234,-0.00023271,-0.00055675,0.00013748,0.0002 0589,-0.00018752,-0.00017591,-0.00265517,-0.00081216,0.00553158,-0.005 43333,0.00738085,0.00022555,0.00399954,-0.00064127,-0.00142779,0.00181 773,-0.00062680,-0.00014136,0.00000428,-0.00056530,-0.00018919,-0.0004 5836,-0.00463762,-0.00451312,0.00116823,-0.00227677,0.00127070,-0.0099 5159,0.00059838,0.00035581,0.00003305,0.00061604,-0.00041545,0.0002213 2,0.00007752,0.00015269,-0.00057587,0.00000384,-0.00106753,0.00998445, 0.00055132,0.00100893,-0.19978597,-0.10401417,-0.00145476,-0.00694629, 0.00080229,0.00068071,-0.00223468,0.00014945,-0.00006521,0.00029516,-0 .00012231,-0.00005111,0.00000377,0.00073719,0.00116759,0.00009352,0.00 037178,-0.00105864,0.21892884,-0.09946987,-0.04150365,-0.00059854,0.00 165493,0.00484827,-0.00060477,0.00147951,-0.00081871,0.00000701,-0.000 01093,-0.00014386,0.00001779,-0.00062736,0.00041212,-0.00003571,-0.001 12698,0.00064317,0.00029779,0.11874579,0.04896018,-0.00655562,-0.00505 016,0.00222063,-0.00100154,0.00070193,0.00322330,0.00003698,-0.0002952 2,-0.00039768,0.00003712,0.00005908,0.00005806,-0.00035761,0.00002978, -0.00026371,0.00047447,-0.00005375,-0.00012117,0.01220581,0.00043834,- 0.00711003,-0.00619961,-0.00594625,-0.00724934,-0.00004530,0.00033371, 0.00013032,0.00029508,-0.00016349,-0.00013048,0.00001591,0.00001040,0. 00000664,0.00014897,-0.00014691,-0.00013043,0.00002895,0.00005277,0.00 007032,-0.00394285,-0.00387944,-0.00556734,0.00906298,-0.00362692,-0.0 0327006,-0.00606649,-0.00028852,0.00019431,0.00041041,-0.00007373,-0.0 0013291,-0.00007175,-0.00004573,0.00001015,0.00002130,-0.00017771,-0.0 0003473,-0.00007326,0.00002768,-0.00006854,-0.00004602,-0.00521127,-0. 00382281,0.00431334,0.00978298,0.00622354,-0.00096240,-0.00118699,-0.0 0248921,0.00104427,-0.00019331,0.00007766,0.00003847,0.00002211,0.0000 3490,0.00000508,0.00001009,-0.00001387,-0.00011850,-0.00002577,-0.0001 3969,-0.00007451,0.00004563,0.00001715,-0.01186065,-0.00117789,0.00121 133,0.01253776,0.00235320,-0.00067151,-0.00265808,0.00099816,0.0055596 8,-0.00026538,-0.00200404,-0.00289234,0.00012910,-0.00053686,-0.000327 76,-0.00006013,0.00003081,0.00006183,-0.00013549,-0.00063302,-0.000204 27,0.00009394,0.00008918,-0.00004218,-0.00316511,-0.00590004,-0.006628 02,0.00084992,-0.00124972,-0.00112781,0.00526998,-0.00414947,-0.002790 84,-0.00058335,-0.00028920,0.00307405,0.00560029,0.00016305,-0.0001033 6,-0.00013983,0.00001396,0.00003652,-0.00001363,-0.00058240,0.00032532 ,0.00032994,-0.00005429,-0.00033102,0.00041867,-0.00429731,-0.00282366 ,-0.00507558,-0.00004692,0.00005529,-0.00021783,0.00926876,0.00269820, -0.00095626,0.00064396,0.01235994,-0.00063161,0.00177731,0.00187557,0. 00041843,-0.00022947,-0.00027709,0.00000046,0.00004306,0.00006817,-0.0 0023376,0.00031812,-0.00060950,0.00015144,-0.00026012,-0.00061750,-0.0 0387394,-0.00240933,-0.00024090,0.00004784,-0.00015858,0.00107005,0.00 541184,0.00039602,-0.01220207,-0.00192336,0.00587807,-0.00845382,-0.00 125143,-0.00218178,0.00193062,0.00024326,-0.00047567,0.00032961,-0.000 01643,-0.00006812,-0.00004030,0.00005963,0.00020397,0.00004657,-0.0001 3691,-0.00061143,0.00015091,-0.00324640,-0.01086560,0.00735575,-0.0002 1403,0.00086294,0.00051830,-0.00005875,-0.00002619,-0.00033445,0.00654 440,-0.00126795,0.01299753,-0.00959651,0.00127231,0.00303898,-0.003774 08,0.00039978,-0.00011692,0.00015444,-0.00007174,-0.00001676,0.0000195 0,0.00010107,-0.00049993,-0.00021211,-0.00049579,0.00027072,-0.0002407 6,-0.00716143,-0.00575106,0.00493224,0.00000315,0.00084575,0.00037076, -0.00006322,-0.00014049,-0.00012096,0.00728382,-0.01062781,-0.00357028 ,-0.01052440,0.00508814,0.00050293,-0.00074355,0.00037344,-0.00047357, 0.00008258,-0.00012957,0.00000754,0.00001423,-0.00003859,-0.00006034,0 .00024814,-0.00064053,0.00031299,-0.00021294,-0.00058363,0.00431021,0. 00406530,0.00142016,0.00028471,-0.00068214,0.00090320,0.00018902,-0.00 071469,-0.00142668,-0.00150319,0.00846748,-0.00496595,0.11960304,-0.01 851801,0.05568467,0.03241357,0.04684805,-0.00504339,-0.05090297,0.0458 7164,0.00291026,0.05540435,0.04791854,-0.03985290,-0.01208287,-0.04808 209,0.04310758,0.00219564,-0.01043564,0.00613164,0.01400136,0.03417756 ,-0.01226869,0.00098010,-0.00229433,0.00213250,0.00894400,0.00519727,0 .00789841,-0.01359705,0.00145481,-0.00044763,0.00003501,0.00318336,-0. 00234778,-0.00340578,-0.02404841,-0.00830366,0.00015726,0.00089092,-0. 00100953,0.00908033,-0.00397926,0.00340466,0.00861747,0.01083380,0.005 29051,0.00044223,-0.00060595,0.00057324,-0.00693327,-0.00497984,0.0004 3708,0.00257777,0.01935397,-0.02235395,0.00424410,-0.00002088,0.000335 50,-0.00038812,-0.00598212,-0.00059113,0.00494861,0.02024411,0.0112655 6,-0.01132994,-0.01320222,-0.01045771,-0.00062836,-0.00052089,-0.00001 886,-0.00074488,0.00500153,-0.00377547,-0.02181656,-0.01173676,-0.0084 6059,0.02201010,0.00638212,0.01147334,0.00179954,0.00110131,-0.0002696 7,-0.00634377,-0.01195251,-0.01663468,0.00387375,0.00211072,0.00365960 ,-0.00052626,0.00032047,-0.00047648,0.00104465,-0.00281435,-0.00127886 ,0.00023152,-0.00893192,-0.02737329,-0.01536679,0.00277420,0.00101443, 0.00245284,-0.00011633,-0.00007475,-0.00009431,0.00801490,0.02642603,- 0.00059104,0.00000902,-0.00157253,-0.01443394,-0.01469386,0.03332300,0 .00194464,0.00175996,0.00106136,-0.00042163,0.00021939,0.00023133,0.01 416084,0.01606991,-0.03257212,-0.00291492,0.00493255,-0.00371579,0.002 96092,0.00763988,-0.00570176,-0.00437938,-0.00261220,0.00089038,-0.000 45449,-0.00097784,0.00144483,-0.00019796,0.00046945,-0.00098501,0.0044 1450,0.00407638,-0.00608421,0.00675694,0.00822102,0.03180049,-0.014650 33,-0.00223377,-0.00109938,0.00142740,-0.00071749,-0.00046256,0.000871 88,-0.00001984,0.00051142,-0.00326147,-0.00975080,-0.02432142,-0.00029 923,0.00347825,-0.00176068,-0.00832934,-0.01179063,-0.02359139,0.00202 587,0.00248331,-0.00098393,0.00033116,0.00024375,0.00085011,-0.0014604 0,-0.00313376,-0.00107863,0.00774328,0.00917432,0.02473803,-0.05944146 ,-0.02276575,0.00888969,-0.00254682,-0.00084818,0.00163623,0.00157422, 0.00005756,-0.00030702,0.00039432,-0.00006733,0.00003770,0.00026862,0. 00021738,-0.00026835,0.00092876,-0.00016185,-0.00006295,0.04398108,-0. 02925415,-0.01544561,0.00004473,0.00335270,0.00237349,-0.00153786,0.00 086045,-0.00007236,-0.00008573,0.00006480,-0.00012766,0.00004900,0.000 54521,0.00009132,0.00021839,-0.00039586,0.00074065,-0.00058662,-0.0029 2449,0.00454173,-0.00133584,-0.00324341,0.00185749,-0.00168243,-0.0002 6091,-0.00080077,-0.00047863,0.00026864,0.00000502,-0.00004067,-0.0000 6346,0.00004372,0.00067670,0.00009462,0.00008721,0.00047284,-0.0005812 8,0.00029743,-0.06444352,-0.01641859,0.02656747,-0.00771870,-0.0096809 4,-0.00769964,-0.00019621,-0.00007596,-0.00053675,0.00014900,-0.000042 66,0.00007229,-0.00005136,-0.00003400,-0.00001908,0.00010958,0.0003228 4,0.00011992,0.00015651,-0.00008363,0.00014804,0.02016225,0.03504095,0 .05799052,-0.01192677,-0.00483250,0.00114776,-0.00427612,-0.00037991,0 .00042227,0.00029944,-0.00021357,-0.00009861,-0.00003756,-0.00005531,0 .00004985,0.00004521,0.00003318,-0.00016455,-0.00023733,0.00005912,-0. 00019847,-0.00003315,0.03038316,0.01097218,0.01095430,-0.02548248,-0.0 1230050,-0.00160325,-0.00453304,-0.00551263,0.00060091,0.00060122,0.00 014827,0.00008629,0.00007556,0.00011860,-0.00002438,-0.00002155,-0.000 01281,-0.00027859,0.00000598,0.00000257,-0.00006386,0.00000887,-0.0000 6546,0.05066748,0.01054619,-0.03054892,-0.05036079,-0.00704820,0.03484 251,-0.00881567,-0.01476572,-0.02035303,0.00259228,0.00167303,0.000199 59,-0.00045979,0.00035530,0.00012352,0.00009739,-0.00000041,0.00003018 ,-0.00014266,0.00005590,0.00045560,-0.00005369,-0.00012173,0.00006265, 0.00559280,0.00290789,0.00229624,-0.00017883,0.00041160,0.00023174,0.0 0206899,-0.01307321,-0.02957123,-0.01909140,-0.00231594,-0.00186581,-0 .00010679,0.00022420,0.00020709,0.00002718,0.00002406,-0.00006537,-0.0 0000654,-0.00009913,0.00055789,-0.00029937,-0.00009644,0.00016107,-0.0 0016199,0.00420706,0.00203250,0.00334379,0.00040713,0.00003022,0.00000 708,0.00969936,0.02714031,-0.01762497,-0.01928071,0.03072928,-0.000591 13,0.00006437,-0.00178554,-0.00029408,-0.00000936,0.00012823,-0.000035 43,-0.00007789,-0.00015156,0.00051599,-0.00029978,0.00007388,-0.000020 71,0.00012670,0.00046199,0.00047489,0.00318336,0.00349374,0.00049073,0 .00016726,0.00023636,0.01848698,0.01991519,-0.03205211,0.00696881,0.01 672520,-0.01488113,-0.00297851,0.00350985,-0.00349513,0.00033737,0.000 18755,0.00006011,0.00020959,-0.00027978,0.00016256,0.00011450,0.000007 93,0.00001897,-0.00046026,0.00079171,-0.00015908,-0.01091378,-0.010197 49,0.00654478,-0.00050547,0.00007670,0.00074445,-0.00070081,0.00102293 ,-0.00140227,0.00792855,0.01506337,0.03551250,-0.01807775,0.00506326,- 0.00567292,0.00607759,-0.00051016,-0.00011766,-0.00019965,0.00023431,0 .00012826,0.00000877,-0.00005431,0.00029035,0.00021536,0.00073214,-0.0 0104759,0.00032652,-0.00809755,-0.00510625,0.00590629,-0.00037125,0.00 013983,0.00035790,-0.00021522,0.00137331,-0.00378915,-0.01184458,-0.02 549984,-0.01268377,-0.01321256,-0.02380080,-0.00081114,0.00296285,-0.0 0078570,-0.00011593,-0.00030437,0.00044568,-0.00047552,0.00008708,-0.0 0017921,0.00010667,0.00003977,0.00044394,-0.00006419,0.00012697,0.0011 3254,0.00337586,0.00458713,-0.00100240,-0.00020526,0.00016616,0.000791 52,-0.00153347,-0.00362714,-0.00113427,0.01240674,0.00917410,0.0240887 0,-0.03416094,-0.01701868,-0.01344703,-0.06392421,0.01254145,-0.004677 18,0.00667114,-0.00582550,-0.00157895,0.00330114,-0.00516527,0.0059467 8,-0.00043680,0.02660531,-0.00924448,0.00502330,-0.00381716,0.00063070 ,0.07947885,-0.01151390,-0.01048040,0.00003008,-0.00045688,0.00103913, -0.00153428,0.00076393,0.00599509,-0.00374852,-0.00092790,-0.00019599, -0.00098888,0.00127229,-0.00052451,-0.00113812,-0.01504596,-0.00712361 ,-0.00018180,0.00204718,0.00038206,0.00879963,-0.00186932,0.00115467,- 0.00089453,0.00202772,0.00312636,-0.00028487,-0.00058179,0.00015562,-0 .00351868,-0.00271094,0.00031652,0.00232764,0.01153295,-0.01401765,0.0 0182355,0.00018072,-0.00012244,-0.00026683,-0.00397482,-0.00184346,0.0 0383155,0.01312152,0.00812583,-0.00862659,-0.00750973,-0.00643833,-0.0 0032219,-0.00025771,-0.00031429,-0.00071568,0.00347780,-0.00241818,-0. 01350554,-0.00791532,-0.00642706,0.01386465,0.00452025,0.00814521,-0.0 0116820,0.00404875,-0.00035944,-0.01283467,-0.04153707,-0.06148733,0.0 0857954,0.00765527,0.00541560,-0.00011329,0.00007260,-0.00048674,0.003 48618,0.00267143,-0.00566175,-0.00517936,-0.03930933,0.00229344,0.0039 0566,0.00550127,0.00156900,0.00485485,-0.00041840,0.00017950,-0.000206 19,0.03004159,0.00129736,-0.00018874,-0.00516471,-0.00720673,-0.057218 76,0.00458054,0.01949163,0.00462753,0.00438898,0.00472804,-0.00108970, 0.00004595,0.00019339,0.05832384,-0.00360348,-0.01727865,0.00013623,-0 .00265245,-0.00041028,0.00675055,0.02372610,-0.02754552,-0.00491993,-0 .00488662,0.00156288,-0.00061227,-0.00162984,0.00109887,0.00055457,0.0 0250924,-0.00347922,-0.00128183,-0.00171615,0.00342135,-0.00162725,0.0 2292516,0.00377617,0.00050588,-0.00364044,-0.00219890,0.00182533,-0.00 060948,0.00004465,0.00057176,-0.00103907,-0.00059200,-0.00063247,-0.01 670194,-0.00395300,-0.00017423,-0.00341231,0.00351442,-0.02802054,0.00 080117,-0.01052483,0.00233377,0.00440808,-0.00289217,0.00101960,0.0005 2121,0.00071554,-0.00258345,-0.00102584,-0.00075663,0.02808012,-0.0010 3609,0.01015058,0.01380326,0.00239191,-0.00525889,0.00086290,0.0006567 8,-0.00077580,-0.00060426,0.00011971,0.00026325,0.00016797,-0.00017061 ,-0.00005759,0.00168744,-0.00076766,-0.00103281,-0.00071414,0.00037977 ,-0.00064503,0.02696538,0.00508303,0.01337524,-0.00635393,-0.00162670, -0.00169779,0.00119736,-0.00037578,0.00011336,0.00012249,-0.00001328,- 0.00000310,-0.00008182,0.00065907,0.00051874,0.00092057,-0.00008641,-0 .00048370,0.00037520,0.05260128,0.00726317,0.00067889,-0.00079618,0.00 008927,0.00050058,-0.00128061,-0.00053947,-0.00000303,0.00009380,0.000 07432,0.00001990,-0.00014100,0.00003079,0.00075659,0.00060098,0.000529 55,0.00018203,0.00020258,-0.00001339,0.10199456,0.03626091,-0.05217419 ,0.01181218,0.01373240,0.01018763,-0.00020841,-0.00083349,0.00031721,- 0.00022482,0.00024428,-0.00001492,0.00004806,-0.00003866,-0.00004586,- 0.00028684,0.00030356,0.00010147,0.00001284,0.00010757,0.00000520,-0.0 3877775,-0.05740915,-0.09919654,0.02589764,0.00986421,-0.00368823,0.00 902674,0.00099239,-0.00023986,-0.00024860,0.00027010,0.00012539,0.0000 0427,-0.00000030,-0.00000062,0.00000891,0.00001006,0.00016756,0.000182 17,-0.00014939,0.00008447,-0.00010594,-0.05315173,-0.01836358,-0.02755 784,0.04316748,0.02142338,0.00376081,0.00570434,0.00636545,-0.00016874 ,-0.00048985,0.00005307,-0.00001725,0.00001614,-0.00011575,-0.00000217 ,0.00002001,0.00000232,-0.00021578,-0.00005193,0.00028603,0.00012822,- 0.00007070,0.00000888,-0.09087952,-0.02464949,0.05525142,0.08902592,0. 01942049,-0.06118091,0.00919555,0.02638301,0.03997430,0.00168490,-0.00 363942,-0.00152892,-0.00044188,-0.00037458,-0.00051110,0.00004052,0.00 000786,-0.00001013,-0.00009096,-0.00046056,0.00021139,-0.00008114,-0.0 0010547,-0.00020809,-0.00816588,-0.00682302,-0.00259278,0.00098108,-0. 00076739,-0.00073646,-0.00330634,0.02502416,-0.00220997,-0.00380126,-0 .00253013,0.00503548,0.00516360,0.00031142,-0.00031674,-0.00018443,0.0 0007180,-0.00007512,-0.00005654,0.00006800,0.00005830,-0.00099435,-0.0 0005022,0.00004766,0.00023491,-0.00592158,-0.00354603,-0.00427191,0.00 016246,0.00029033,0.00013944,-0.01508366,0.00091601,0.03713785,-0.0031 1341,-0.00446472,-0.00107845,0.00391494,0.00531202,0.00034512,-0.00055 537,-0.00022200,-0.00009217,0.00009738,0.00003512,0.00026664,0.0007526 9,-0.00026659,0.00035355,-0.00022822,-0.00026674,-0.00217699,-0.004503 84,-0.00603126,-0.00070448,-0.00056535,-0.00019493,-0.03659792,0.00365 255,0.00609783,-0.00603443,-0.02002078,0.02017508,-0.00117458,0.002134 07,0.00020660,0.00053644,0.00041055,-0.00042134,0.00012136,-0.00005906 ,0.00018020,0.00018623,-0.00007113,-0.00025501,0.00015513,0.00040004,0 .00019265,0.00477509,0.00799095,-0.00234018,0.00074602,-0.00023543,-0. 00089506,0.00018414,-0.00205223,0.00254685,0.00050460,-0.01799554,0.00 258203,-0.00291388,0.00147134,-0.00350178,0.00211373,-0.00044920,0.000 42617,-0.00020149,0.00023915,0.00013308,-0.00006115,0.00002079,0.00016 985,0.00027682,-0.00007847,-0.00014670,-0.00076037,0.00386214,0.002823 69,-0.00311072,0.00056354,0.00020117,-0.00003845,0.00086323,-0.0001999 1,0.00054864,0.01150302,-0.00248761,0.01819031,-0.00373148,0.00568102, 0.00000206,0.00281603,-0.00267921,0.00007972,-0.00033703,0.00019153,-0 .00017459,-0.00000192,0.00003715,0.00037006,-0.00004738,0.00027997,0.0 0002934,0.00048920,0.00006434,-0.00143118,-0.00328745,0.00278297,0.000 32436,-0.00016483,-0.00047558,0.00199972,0.00011800,0.00000126,-0.0193 8981,0.00414685,-0.00588346,-0.02050109,0.00209406,0.00668255,0.000511 77,0.00161873,0.00132846,0.02132661,-0.03309585,-0.00485231,0.04171784 ,-0.02758231,0.02233983,0.00115903,0.15445214,-0.05373274,-0.00533656, 0.00135780,0.00539755,-0.01457747,-0.00021697,-0.02537447,-0.00064371, 0.00122112,-0.00056941,-0.04043792,-0.01725564,-0.00796611,0.03305006, -0.00064227,0.00153524,0.00087284,-0.01385717,-0.00445077,0.00149263,0 .01333327,-0.00295375,-0.00060096,-0.00077973,0.00025671,-0.00770279,0 .00154593,-0.00769815,0.00167389,-0.00262859,0.00070951,0.00003378,0.0 0024906,0.00007373,0.00167759,0.00134415,0.00286498,-0.00212871,-0.009 46129,0.00711562,-0.00101541,0.00002083,0.00006674,0.00005410,0.001337 72,-0.00002585,-0.00163413,-0.00976633,-0.00330233,0.00442956,0.006503 45,0.00324077,0.00020973,0.00009332,0.00012941,0.00100957,-0.00278821, 0.00180415,0.00842565,0.00546823,0.00151677,-0.00794754,-0.00245963,-0 .00257713,-0.00120554,0.00176145,0.00000934,-0.01134802,-0.03662220,-0 .04905311,0.00339929,0.00344796,0.00253799,0.00011877,-0.00052399,-0.0 0008039,0.00678601,0.00256149,-0.00541665,-0.00643315,-0.03614220,0.01 095185,0.00833734,0.00449055,0.00214651,0.00481335,-0.00083567,0.00003 359,0.00006270,0.02913661,-0.00638202,0.00044428,-0.00224420,-0.003432 14,-0.04254007,0.00881911,0.01262217,0.00114410,0.00055310,0.00205633, -0.00055153,-0.00010323,-0.00034120,0.04243114,-0.00715851,-0.01042315 ,-0.00157692,0.00564835,0.00074435,-0.01979049,-0.07382579,0.07557908, 0.00613800,0.00787249,-0.00322765,0.00143930,0.00234933,-0.00141339,0. 00166962,0.00158276,-0.00069559,0.01162184,0.00647119,-0.01343448,0.00 996898,-0.07329919,0.01893509,-0.01130835,0.00886257,0.00785332,-0.007 40782,0.00224545,0.00007423,-0.00042350,0.00222644,-0.00149442,-0.0002 7968,0.05496912,-0.01182683,0.00045474,0.00660318,-0.00526046,0.069472 17,-0.01040516,0.01089632,-0.00253713,-0.00550053,0.00354672,-0.001535 63,-0.00042747,-0.00052601,0.00316230,-0.00046520,-0.00118606,-0.06960 065,0.01056681,-0.00781042,-0.00957390,-0.00949464,0.00227181,0.006042 18,0.00022953,-0.00053328,0.00039856,0.00012410,-0.00007327,0.00001495 ,0.00004349,-0.00010327,0.00065922,-0.00085835,-0.00029725,0.00072780, -0.00146806,0.00097902,0.01910653,-0.01273066,-0.00543603,-0.00095452, 0.00183675,-0.00017314,-0.00007122,-0.00073878,-0.00048661,0.00000164, 0.00004179,-0.00006829,0.00004924,0.00087814,-0.00005180,0.00052702,0. 00089449,0.00036976,-0.00118055,0.02739382,0.01737169,0.00254818,0.000 24089,0.00221491,-0.00125492,-0.00013444,-0.00124868,-0.00013269,-0.00 009116,-0.00000414,-0.00001986,0.00007730,-0.00003065,0.00080518,0.000 38420,0.00041216,-0.00032475,-0.00066134,0.00008563,0.01292989,0.00809 288,-0.01156993,0.00234544,0.00160754,0.00149891,0.00052104,-0.0000577 8,0.00015392,-0.00023879,-0.00004579,-0.00003405,0.00001383,-0.0000023 5,0.00000969,-0.00007820,0.00027995,0.00014341,-0.00012421,-0.00004282 ,-0.00013983,-0.00852996,-0.00845589,-0.01701295,0.00594237,0.00329630 ,-0.00045858,0.00264939,0.00011968,-0.00012221,0.00003245,0.00006237,0 .00003095,-0.00004323,0.00003505,-0.00000264,-0.00002388,-0.00010239,0 .00018941,-0.00009828,0.00005716,0.00008618,0.00020283,-0.00969302,-0. 00569755,-0.00972174,0.00681084,0.00617839,0.00043013,0.00019559,0.000 33698,0.00077801,0.00006288,0.00007024,-0.00015586,-0.00008775,-0.0000 2587,0.00000384,-0.00000097,0.00000372,-0.00034014,0.00005818,0.000094 08,-0.00012468,0.00004664,-0.00018856,-0.01574390,-0.00738785,0.012457 34,0.01584593,0.00714223,-0.01315254,0.00308034,0.01148681,0.01925876, 0.00028048,-0.00103753,-0.00198536,0.00043931,-0.00037648,-0.00018979, -0.00010627,0.00002789,0.00005489,-0.00026769,0.00013183,0.00001681,0. 00031725,-0.00035097,0.00028573,-0.00250707,-0.00279932,-0.00125728,0. 00022610,-0.00032710,-0.00056491,-0.00119612,0.01035582,-0.01143723,-0 .00672337,-0.00155276,0.00328386,0.00571570,-0.00016211,-0.00006336,-0 .00009015,-0.00000394,0.00008674,0.00000063,-0.00015130,-0.00020516,-0 .00039607,0.00024547,0.00033927,-0.00068720,-0.00153275,-0.00177879,-0 .00334233,-0.00043088,-0.00003733,-0.00017899,-0.00631223,0.00908321,0 .01657302,-0.00615954,0.00903334,-0.00096427,0.00256816,0.00248880,0.0 0034200,-0.00031507,-0.00024311,0.00000512,0.00005907,0.00009049,0.000 37206,0.00017156,-0.00008893,-0.00012904,-0.00029910,0.00019868,-0.001 30186,-0.00155596,-0.00185159,-0.00028261,-0.00017783,0.00018459,-0.01 486775,0.00671960,-0.00957390,0.00671501,0.01852211,-0.01894694,0.0000 1071,0.00035542,0.00085391,0.00002391,-0.00039480,0.00050102,-0.000047 84,0.00000995,-0.00016494,0.00026655,-0.00034697,-0.00009529,-0.000422 18,0.00038627,-0.00054071,-0.00633830,-0.00632035,0.00371920,-0.000077 61,-0.00025889,-0.00012841,-0.00026633,-0.00045532,0.00025334,0.000136 08,0.01615554,0.00555862,-0.00221203,0.00020088,0.00299408,-0.00370525 ,-0.00004703,-0.00030919,0.00015902,-0.00011804,-0.00010296,0.00002110 ,-0.00005072,0.00022869,0.00038072,0.00020662,-0.00090212,0.00129328,- 0.00474413,-0.00404925,0.00515573,0.00033718,-0.00016662,0.00015005,-0 .00044290,0.00072878,-0.00101089,-0.01149741,-0.00398002,-0.01523431,- 0.00092605,-0.01000476,0.00063209,-0.00061033,0.00104208,-0.00022443,0 .00023630,-0.00011478,-0.00000872,0.00000541,-0.00006956,0.00015562,0. 00022952,0.00028673,-0.00080768,-0.00020264,0.00024417,0.00187211,0.00 247932,-0.00046504,-0.00018241,0.00003805,0.00022002,-0.00075110,-0.00 101782,-0.00023836,0.01454882,-0.00023174,0.00909950,0.01071682,0.0130 6905,0.01220455,0.04953066,-0.02234611,-0.00015803,0.00204662,-0.00886 721,0.00954260,0.01876949,-0.00666987,0.00311980,0.00404799,0.03484562 ,-0.00350996,0.01281950,0.00448818,0.00402653,0.05403688,-0.02802538,- 0.02547332,0.00002532,0.00029622,0.00111280,-0.01417098,-0.00320831,0. 00333367,0.00960854,0.00017567,0.00115722,-0.00301674,-0.00403352,-0.0 0000992,0.00172581,-0.00054972,-0.00121153,0.00143914,0.00102516,0.000 41408,0.00167879,0.00171208,-0.00081707,-0.00599590,-0.00523065,0.0007 9231,-0.00038625,0.00001199,-0.00052455,0.00062335,0.00009649,0.000259 18,-0.00009024,0.00071653,-0.00106791,-0.00014862,-0.00026008,-0.00025 209,0.00015205,0.00045955,-0.00119122,0.00001153,0.00101731,0.00074387 ,-0.00006882,-0.00045549,-0.00008069,0.00016392,0.00012841,-0.00008577 ,-0.00022482,-0.00008787,0.00004324,-0.00044439,0.00049998,-0.00241431 ,0.00097319,-0.00044805,0.00264643,-0.00286554,0.00762634,0.00228106,- 0.01219805,-0.03823905,-0.05551186,0.00574480,0.00616009,0.00290534,0. 00021998,-0.00003774,-0.00020172,0.00682348,0.00717682,-0.00938764,-0. 01052561,-0.03693711,0.03202713,0.02777509,0.00451053,0.00060176,0.002 92738,-0.00035753,0.00021323,-0.00012196,0.02289345,-0.02077946,-0.000 94345,-0.00937911,-0.00848154,-0.05062220,0.02587503,0.00074043,0.0030 2439,0.00315719,0.00405083,-0.00078476,-0.00018627,0.00001760,0.049737 59,-0.02182579,0.00381055,0.00183418,-0.00536571,0.00121708,0.00216430 ,0.01383971,-0.01817270,-0.00139881,-0.00211915,-0.00013983,-0.0000097 3,-0.00078080,0.00006031,0.00080338,0.00159078,-0.00208839,-0.00288281 ,-0.00480907,0.00747178,-0.00551857,0.01384491,-0.03375920,0.01276035, -0.00218815,-0.00084976,-0.00032469,0.00016844,0.00070830,-0.00008901, -0.00051527,-0.00115850,0.00246901,-0.00563361,0.02609331,-0.00167947, -0.00672061,0.00357928,-0.01720466,0.01060788,0.02661350,0.00001189,0. 00174281,-0.00199941,0.00080522,0.00060051,-0.00009064,-0.00110981,0.0 0229402,-0.00157394,0.01863179,-0.00906267,-0.02590632,-0.00315058,-0. 00005489,0.00580440,0.00181787,-0.00142556,-0.00025972,0.00022509,-0.0 0006082,0.00050915,-0.00016366,-0.00004806,0.00002704,0.00201914,-0.00 072855,-0.00033698,-0.00064075,0.00045443,-0.00050130,-0.02270412,-0.0 0247139,-0.00978624,0.00449476,0.00126410,-0.00024463,-0.00445926,0.00 001219,-0.00032963,-0.00001273,-0.00009141,0.00003899,-0.00000489,0.00 126838,-0.00012065,0.00167531,-0.00037856,-0.00004337,0.00113814,-0.03 024855,0.00071442,0.00030377,0.00357935,0.00096763,0.00142663,0.000276 19,-0.00160637,-0.00006903,0.00010160,-0.00005876,-0.00002137,0.000045 18,-0.00000252,0.00107816,0.00028574,0.00071932,-0.00006472,0.00026727 ,0.00005420,-0.06005667,-0.02666833,0.02335662,-0.00867663,-0.00979411 ,-0.00708577,0.00100629,-0.00003696,-0.00053449,0.00012003,-0.00006721 ,0.00003816,-0.00001703,-0.00000856,-0.00000894,-0.00030195,0.00053731 ,0.00061484,0.00009640,0.00003889,0.00017463,0.02159829,0.03301879,0.0 5635383,-0.01217859,-0.00813690,0.00238124,-0.00626375,-0.00042364,0.0 0062268,0.00074320,-0.00007834,-0.00008083,-0.00005055,-0.00001126,0.0 0001533,-0.00000394,-0.00031325,0.00016271,-0.00040420,0.00007510,-0.0 0002012,-0.00007521,0.03116385,0.00963539,0.01812981,-0.02310286,-0.01 159415,-0.00355883,-0.00461955,-0.00406377,0.00076619,0.00107997,0.000 52641,0.00007864,0.00000249,0.00004408,0.00001229,-0.00003943,-0.00000 049,-0.00087592,0.00022499,-0.00020073,-0.00001780,-0.00004661,0.00004 875,0.05292850,0.01709031,-0.02463664,-0.05003326,-0.01278697,0.027638 08,-0.00586442,-0.02363119,-0.03462197,-0.00189095,0.00714830,0.002920 32,0.00001797,0.00053227,0.00008617,0.00012956,-0.00006271,-0.00004101 ,-0.00051284,0.00148346,0.00152072,-0.00006553,0.00001753,-0.00019126, 0.00341864,0.00425771,0.00024050,-0.00097165,0.00091419,0.00037078,0.0 0597692,-0.02115720,0.02838142,0.02472363,0.00527675,-0.00656445,-0.00 741989,-0.00028354,-0.00016294,0.00004026,-0.00006408,-0.00005597,-0.0 0000407,0.00112814,-0.00166979,-0.00188260,-0.00011380,-0.00004034,0.0 0039945,0.00421976,0.00191848,0.00139517,-0.00049497,-0.00080624,-0.00 083498,0.01008774,-0.02047963,-0.03293977,0.02140627,-0.01764295,0.000 56563,-0.00793533,-0.00724839,-0.00054308,0.00057079,0.00014788,0.0001 0691,-0.00007308,-0.00010381,0.00181222,-0.00138219,0.00067730,-0.0004 1162,0.00038778,0.00014146,0.00078544,0.00301853,0.00519556,0.00083573 ,0.00083791,0.00064038,0.03172320,-0.01935194,0.01756184,0.00632049,0. 02670952,-0.02725631,0.00183206,-0.00635037,0.00110923,-0.00008173,-0. 00075416,0.00054689,-0.00015736,0.00017657,-0.00030358,0.00026760,-0.0 0016916,-0.00012175,0.00009937,-0.00137810,0.00106296,-0.00241991,-0.0 0663127,0.00080890,-0.00067517,-0.00008689,0.00032942,-0.00023770,0.00 140120,-0.00193466,-0.00494766,0.02308296,-0.03529004,0.01425235,-0.00 542945,0.00950977,-0.00759964,0.00047181,0.00014176,-0.00001746,-0.000 01367,-0.00013975,0.00013139,0.00002891,0.00011121,0.00050143,-0.00111 397,0.00159791,-0.00092432,-0.00327162,-0.00178276,0.00258801,-0.00009 032,-0.00031600,-0.00007023,-0.00074731,-0.00052054,0.00252126,-0.0129 1736,0.02668844,-0.02513546,0.01243801,0.02144455,0.00003498,-0.007550 56,0.00319503,-0.00050899,0.00044672,-0.00015963,0.00024179,0.00000637 ,-0.00000974,-0.00011506,0.00034833,0.00024020,0.00098589,-0.00084287, -0.00086689,0.00110013,0.00372815,-0.00398904,-0.00035472,-0.00012632, 0.00000392,-0.00200746,0.00293496,0.00063073,0.02575891,-0.01138279,-0 .02048913,-0.04943503,-0.08794446,0.01872134,0.02654358,-0.01222992,0. 00098240,-0.01366240,0.02018104,0.00883003,-0.00957130,0.01867053,-0.0 1414401,-0.00350634,-0.04782282,0.00294123,0.00508380,-0.00162164,-0.0 0777361,-0.00682307,0.01363375,0.03218496,-0.00140071,-0.00082155,0.00 033843,0.01216093,0.00507113,0.00286816,-0.00729741,-0.00063035,-0.000 31750,-0.00085770,0.00487722,0.00195366,-0.00075535,-0.00146639,0.0003 5864,0.00002336,-0.00035373,0.00048051,0.00114153,-0.00012730,0.001253 85,-0.00228636,-0.00073593,0.00051283,0.00022869,0.00010351,-0.0001201 4,0.00019796,0.00043682,-0.00085852,0.00037170,0.00035037,0.00062403,- 0.00041950,-0.00019965,0.00004276,0.00006636,0.00069651,0.00059977,-0. 00032810,0.00018187,-0.00086122,0.00089082,-0.00047256,0.00053446,0.00 033393,0.00014249,-0.00004060,-0.00038231,-0.00029269,0.00026884,0.000 56833,0.00064420,-0.00099290,-0.00028845,-0.00058636,0.00103457,0.0009 7004,-0.00133014,-0.00022121,0.00475623,0.01063832,0.01408815,-0.00170 865,-0.00124089,-0.00099269,0.00001593,0.00006764,0.00002908,-0.002291 37,-0.00126815,0.00170749,0.00145672,0.01111200,0.00117740,-0.00251646 ,-0.00152074,-0.00050493,-0.00154059,0.00020630,-0.00004956,0.00005508 ,-0.00811843,-0.00268681,-0.00038663,0.00086210,0.00162362,0.01380303, -0.00441130,-0.02115520,-0.00082765,-0.00046517,-0.00068040,0.00028796 ,-0.00007556,-0.00002967,-0.01251053,0.00290312,0.01775612,-0.00048458 ,-0.00070784,-0.00110296,0.00610916,0.01647994,-0.01485171,-0.00129354 ,-0.00155413,0.00078828,-0.00023718,-0.00036734,0.00010717,-0.00086037 ,-0.00033327,0.00027525,-0.00329838,-0.00019429,0.00176963,-0.00063848 ,0.01611025,-0.00096348,0.00188783,-0.00194773,-0.00146831,0.00145748, -0.00052932,-0.00004747,-0.00005301,-0.00023513,0.00067767,0.00045160, -0.01223877,-0.00115518,-0.00133409,-0.00119426,0.00098162,-0.01342445 ,0.00184242,-0.00868008,0.00051275,0.00101938,-0.00053491,0.00020041,0 .00013434,-0.00004833,-0.00031016,0.00006484,0.00304957,0.01341117,-0. 00201146,0.00556836,0.03279449,0.00225297,0.01762977,-0.00102588,0.001 74910,0.00092899,-0.00025335,-0.00013860,-0.00019562,-0.00003186,0.000 06676,0.00001985,-0.00097951,0.00000549,-0.00040259,0.00026188,0.00001 632,0.00005889,0.02109783,0.00329718,0.01405836,-0.00031527,-0.0017495 9,-0.00185248,-0.00307916,-0.00043322,0.00053669,0.00027101,-0.0000174 6,-0.00002516,0.00003299,-0.00009696,-0.00042996,-0.00026660,-0.000489 99,0.00010044,0.00013952,0.07571350,0.01816905,0.01892449,-0.00083012, 0.00246882,-0.00035012,0.00136836,0.00036347,-0.00049964,0.00068024,0. 00026147,0.00001746,-0.00008880,-0.00006881,-0.00039341,-0.00012224,-0 .00034610,0.00005482,0.00012636,-0.00003490,0.08638006,0.03493088,-0.0 6248927,0.01440381,0.01712440,0.01444231,-0.00029591,-0.00028548,0.000 68072,-0.00042964,0.00039691,-0.00001841,0.00003575,-0.00000259,-0.000 00904,-0.00015686,-0.00042489,-0.00042434,-0.00012708,0.00004662,-0.00 011972,-0.04164479,-0.06801536,-0.11698453,0.02569286,0.01949592,-0.00 340125,0.01560503,0.00074031,0.00026642,-0.00102540,0.00053683,0.00015 831,0.00003101,0.00005729,-0.00003520,-0.00005892,0.00014471,0.0000382 6,0.00034214,-0.00010945,0.00029116,-0.00002171,-0.06958037,-0.0241736 4,-0.05023928,0.04865441,0.02730693,0.00817699,0.01122265,0.00867137,- 0.00115667,-0.00095069,-0.00005358,0.00007525,-0.00002480,-0.00013518, -0.00000192,0.00003999,0.00001434,0.00056031,-0.00002743,0.00019332,0. 00007907,-0.00005437,0.00020657,-0.10977378,-0.04530348,0.05820960,0.1 0172384,0.03420581,-0.06550298,-0.00455953,-0.00799595,-0.01309645,0.0 0100902,0.00037677,0.00000215,0.00019213,0.00018622,0.00014615,0.00001 369,-0.00003423,0.00000904,0.00030668,0.00025498,0.00008713,-0.0001297 9,0.00017130,-0.00010019,0.00528823,0.00689726,0.00563169,0.00221179,0 .00194538,0.00134803,-0.00441258,-0.00471714,-0.01332909,-0.00823125,- 0.00033610,0.00047706,0.00055937,0.00031280,0.00008629,0.00007099,-0.0 0005199,0.00004255,0.00001736,-0.00034011,0.00045290,0.00042532,0.0001 4358,-0.00019817,0.00028165,0.00385779,0.00208136,0.00362007,0.0017993 8,0.00005865,0.00102011,-0.00059399,0.00935735,-0.01045482,-0.00727728 ,0.01586349,-0.00078164,-0.00116521,-0.00191477,-0.00014274,0.00017138 ,-0.00004814,0.00006569,-0.00007362,-0.00007299,0.00008035,-0.00056012 ,-0.00013349,0.00002429,0.00008161,-0.00018410,0.00191479,0.00520882,0 .00635707,0.00192845,0.00124120,-0.00117731,0.00897518,0.00407125,-0.0 1767594,0.02114522,0.05913801,-0.05324335,0.00032218,-0.00531430,-0.00 111867,-0.00034144,-0.00078036,0.00076972,-0.00017516,0.00006358,-0.00 038761,-0.00005212,0.00008670,0.00009836,0.00005990,-0.00119926,0.0011 0539,-0.01550704,-0.01510536,0.00721918,0.00031006,-0.00188506,-0.0010 3112,0.00008036,-0.00007424,-0.00160955,-0.00584197,0.05349040,-0.0051 0773,0.00865085,-0.00380883,0.00954442,-0.00675486,0.00008700,0.000058 38,0.00003623,-0.00008297,-0.00020093,0.00009885,0.00051099,-0.0003824 7,0.00023435,-0.00082274,0.00099370,-0.00025472,-0.01394298,-0.0084646 6,0.01055453,0.00070661,-0.00050964,-0.00012778,-0.00120775,0.00097112 ,-0.00169803,-0.03492972,0.00309781,-0.04691062,0.01127970,-0.02325763 ,-0.00085633,-0.00639099,0.00550613,-0.00060653,0.00032375,-0.00011712 ,0.00007349,0.00002092,-0.00006445,-0.00032989,0.00028707,-0.00027777, 0.00121462,-0.00124755,-0.00032379,0.00343964,0.00838129,-0.00472135,- 0.00121928,-0.00007988,-0.00042616,-0.00300275,-0.00183488,-0.00101383 ,0.04819764,-0.01073941,0.02469598,-0.03038561,-0.15480964,0.07746440, -0.03311551,0.00386477,-0.01029353,-0.04424726,0.04899696,0.00220696,0 .02067165,0.04752740,-0.03873028,-0.00050842,-0.07220222,0.02125243,0. 00378193,-0.00132936,-0.00979917,-0.00203699,-0.00511222,0.01777845,-0 .00310166,-0.00057252,-0.00044229,0.01116254,0.00545606,0.00099108,-0. 00703722,-0.00037364,0.00001782,0.00020748,0.00537808,0.00249061,0.000 48353,-0.00213390,-0.00097722,-0.00071672,-0.00006712,0.00063731,0.001 64984,0.00057386,0.00206044,-0.00100854,-0.00130700,-0.00050302,0.0003 3216,-0.00003594,0.00009833,0.00011895,0.00015042,-0.00085562,0.000303 21,0.00066715,-0.00016201,-0.00017962,-0.00013739,0.00005486,-0.000060 51,0.00041767,0.00040355,-0.00031685,0.00048919,-0.00037185,0.00059705 ,-0.00059667,0.00016593,0.00024027,0.00009305,-0.00007674,-0.00052511, -0.00001605,-0.00003685,-0.00019532,0.00039766,-0.00055768,0.00046657, -0.00048873,0.00065170,-0.00050011,-0.00044733,0.00211850,0.00406925,0 .01070512,0.01203655,-0.00108823,-0.00087984,-0.00066233,-0.00000026,0 .00001959,-0.00000139,-0.00149238,0.00045303,0.00010885,-0.00141816,0. 01091194,-0.00044203,-0.00008367,-0.00170291,-0.00029593,-0.00103476,0 .00013813,-0.00003682,0.00005069,-0.00900109,-0.00066298,0.00160202,0. 00006354,0.00064529,0.01178814,-0.00132004,-0.00962100,-0.00083093,-0. 00056138,-0.00066614,0.00021882,0.00005443,0.00001680,-0.01154483,0.00 138712,0.00742777,0.00037819,-0.00105653,-0.00202222,0.00453410,0.0151 4301,-0.01298537,-0.00136130,-0.00148262,0.00067834,-0.00025404,-0.000 28109,0.00022114,-0.00088800,-0.00032739,0.00020310,-0.00217412,-0.000 88806,0.00133527,0.00023104,0.01601013,-0.00116646,0.00281598,-0.00203 877,-0.00139927,0.00137964,-0.00045083,-0.00001896,0.00001208,-0.00035 566,0.00070390,0.00012180,-0.01196434,-0.00007443,-0.00116342,-0.00073 906,0.00116555,-0.01325348,0.00404724,-0.01132303,0.00082777,0.0011591 6,-0.00039689,0.00016915,0.00010554,-0.00003346,-0.00057636,-0.0004361 0,0.00244536,0.01278237,-0.00386237,0.00877207,0.05326355,0.01957161,- 0.00657933,0.00156012,0.00053437,-0.00002215,0.00095830,0.00013639,0.0 0017057,-0.00009487,-0.00000564,0.00002570,-0.00007018,-0.00003179,-0. 00052669,-0.00045366,0.00024223,0.00046863,-0.05749067,0.02200469,-0.0 0314187,0.00039417,0.00106076,-0.00024224,0.00094988,0.00064504,0.0000 5185,-0.00017890,0.00000474,0.00002356,-0.00001798,-0.00003634,-0.0000 1414,-0.00010519,0.00022677,-0.00022975,0.00019080,-0.04642246,0.00172 044,-0.00709137,0.00319772,0.01405770,0.00063972,-0.00109849,0.0006564 3,0.00025664,-0.00025268,-0.00035617,0.00003227,0.00002828,-0.00001598 ,0.00023942,-0.00015355,0.00007293,-0.00000108,-0.00002113,0.00009285, -0.05512600,-0.01946018,0.03231434,-0.00472396,-0.00879549,-0.00427326 ,0.00008471,0.00004078,-0.00031548,0.00019104,-0.00012377,-0.00005634, -0.00000583,-0.00000627,-0.00000384,0.00003208,0.00004985,0.00012804,0 .00013394,-0.00003732,0.00006839,0.01953081,0.04310333,0.06727875,-0.0 1263859,-0.00758696,0.00442153,-0.00497301,-0.00042479,-0.00040613,0.0 0053833,-0.00030030,-0.00004241,0.00004297,-0.00002202,0.00002927,-0.0 0000081,0.00003389,-0.00001127,-0.00005159,0.00005836,-0.00016346,-0.0 0010719,0.04196130,0.01290938,0.02533570,-0.03121529,-0.01574779,-0.00 284554,-0.00688583,-0.00467610,-0.00019466,0.00052556,-0.00008384,-0.0 0001998,0.00010896,0.00009449,0.00001613,-0.00003692,-0.00000694,-0.00 018300,0.00012659,0.00000426,0.00002189,0.00000783,-0.00006503,0.06509 796,0.02618884,-0.03264019,-0.05946294,-0.01904348,0.03570462,0.018148 95,0.05642340,0.07989328,0.00067087,-0.00444524,-0.00052005,-0.0000369 8,-0.00067175,-0.00039422,-0.00010148,0.00003428,0.00000400,0.00008485 ,-0.00084009,-0.00123721,-0.00005611,0.00015370,-0.00011131,-0.0125330 1,-0.01395206,-0.00869954,-0.00227694,-0.00271587,-0.00281276,-0.00344 383,0.05369898,-0.01274672,-0.00431902,-0.00530082,0.00825029,0.008867 45,-0.00015275,0.00019030,-0.00003788,0.00008197,-0.00003344,-0.000093 85,-0.00071728,0.00110629,0.00036549,0.00059800,-0.00027544,-0.0000423 2,-0.01053642,-0.00746420,-0.01409296,-0.00341988,-0.00040486,-0.00105 044,-0.03212881,0.01040597,0.07247668,-0.00659928,-0.00356649,-0.00045 288,0.00600598,0.00813233,0.00050311,-0.00054703,-0.00012102,-0.000081 73,0.00017235,0.00012915,-0.00117632,0.00126899,0.00004248,0.00061252, -0.00052701,-0.00049314,-0.00463011,-0.00956712,-0.01176764,-0.0031549 5,-0.00157113,0.00078394,-0.06557418,0.00970276,0.00800292,0.01083575, 0.04072547,-0.03788446,0.00137507,-0.00290970,-0.00007388,0.00001031,- 0.00051610,0.00050141,-0.00011822,0.00006632,-0.00023201,-0.00014703,0 .00035033,0.00019954,0.00014101,-0.00067107,0.00078825,-0.00467040,-0. 00663447,0.00247118,-0.00032726,0.00021170,0.00038291,-0.00045633,-0.0 0212299,0.00147788,-0.00664290,0.04011159,-0.02878385,0.00658166,-0.00 484771,0.00859026,-0.00681305,0.00031086,0.00033609,0.00003213,0.00006 306,-0.00021610,0.00006395,0.00067894,-0.00045587,0.00004581,-0.000914 15,0.00128860,-0.00031569,-0.00544959,-0.00361304,0.00651729,0.0004040 6,-0.00058425,0.00005888,-0.00185756,0.00097181,0.00166148,-0.02849950 ,0.02246635,-0.03316832,0.00840157,0.01190618,0.00017847,-0.00309742,0 .00223624,-0.00008154,0.00031130,-0.00019132,0.00009809,-0.00005464,-0 .00007001,-0.00025024,0.00029286,-0.00036774,0.00048931,-0.00015787,-0 .00016428,0.00112143,0.00160568,-0.00241427,-0.00020836,-0.00016977,0. 00088481,-0.00054800,0.00070077,-0.00114253,0.03236917,-0.00783246,-0. 01067706,0.03463866,-0.04047484,0.04749606,-0.00285711,0.01191737,-0.0 6793253,-0.04349897,0.03311744,0.00356849,0.07645398,0.03777644,-0.027 46555,-0.00368037,-0.03784422,0.14944814,0.00183589,-0.00212959,0.0054 6935,-0.00570889,0.02668348,-0.22042016,0.00029951,0.00004775,-0.00060 811,-0.01152861,0.00295000,0.00247547,0.00370410,-0.00056635,-0.001567 21,-0.00073859,-0.00032203,-0.00261029,0.00169081,-0.00331192,0.002999 07,-0.00003424,-0.00056120,0.00046970,0.00018143,0.00011288,0.00364125 ,-0.00001755,-0.00032051,-0.00473052,-0.00019215,-0.00016422,-0.000210 93,-0.00047627,-0.00179545,-0.00059781,-0.00019290,0.00036943,0.000203 41,0.00055749,-0.00016189,-0.00013038,0.00024020,-0.00011679,-0.000958 23,-0.00142280,-0.00022746,-0.00127768,0.00078868,-0.00007574,0.001307 65,0.00028730,0.00010661,-0.00005241,0.00001615,0.00051709,0.00063122, -0.00028531,0.00051330,0.00085145,0.00015180,-0.00030218,-0.00091473,0 .00315390,-0.00407193,0.00017937,-0.01170460,0.00379538,0.00362363,0.0 0311325,0.00150635,0.00038769,0.00053151,0.00058741,0.00008424,-0.0019 4064,-0.00582675,0.00408347,0.00661713,0.00529897,-0.05454153,-0.03151 951,0.00052691,0.00150251,0.00312188,0.00036905,-0.00031262,-0.0001389 0,0.00055407,0.05302278,0.00004388,0.00524725,0.00375093,0.00175048,-0 .02700013,0.10168992,0.00279859,0.00258805,-0.00050909,-0.00033032,0.0 0065961,0.00045623,-0.00456233,0.01743966,-0.07144809,0.00314818,-0.00 376604,-0.00092437,-0.01236129,-0.00040940,-0.00198921,0.00524883,0.00 325773,-0.00088895,0.00003772,-0.00013467,-0.00014087,0.00745999,-0.00 237958,0.00003701,-0.00265579,-0.00467142,0.00495421,-0.00463762,0.000 87014,-0.06191313,0.00742773,0.00039369,0.00080271,-0.00312749,0.00121 250,0.00134245,-0.00072209,-0.00234487,-0.00455760,0.00112824,0.003701 88,0.05773479,-0.00044307,-0.00497721,0.00261590,0.00042938,0.00360984 ,0.10589489,-0.00419299,-0.00383252,0.00040774,0.00068689,0.00002243,- 0.00093906,0.00054493,0.00315720,-0.03286185,0.00390339,0.00118339,-0. 07389482,0.00615898,0.00701972,0.00059699,0.00023548,-0.00380550,0.000 27820,0.00008867,-0.00088710,-0.00003563,-0.00017882,0.00002171,-0.000 02726,-0.00076491,0.00176669,0.00058608,-0.00058680,0.00159074,-0.0006 6591,-0.00451844,0.00486777,0.00066436,-0.00104969,0.00096046,-0.00076 360,0.00023811,-0.00093598,0.00016846,0.00007102,-0.00000251,0.0000648 6,-0.00006104,-0.00025989,0.00025837,-0.00063251,-0.00025280,0.0001144 8,0.00056169,-0.00131918,0.00087021,0.00085083,-0.00079980,0.00259919, 0.00007201,-0.00007444,0.00006083,-0.00011116,0.00005648,0.00006015,-0 .00001143,-0.00001922,-0.00002932,0.00011323,0.00043855,-0.00042418,-0 .00031177,-0.00009200,-0.00005149,0.00557147,0.00431997,-0.00658651,0. 00072745,0.00070459,0.00129476,0.00000416,-0.00017854,0.00022082,-0.00 022218,-0.00006910,-0.00000905,0.00000432,-0.00000094,-0.00001820,0.00 034641,0.00031942,-0.00035732,-0.00012528,-0.00003501,-0.00002364,-0.0 0248921,-0.00396832,-0.00697078,0.00139375,0.00111813,-0.00056717,0.00 168755,-0.00011125,0.00022546,-0.00034472,-0.00000377,0.00008364,-0.00 001331,0.00001412,0.00000019,-0.00000371,0.00021757,-0.00051214,-0.000 02489,0.00025299,0.00003043,0.00017042,-0.00417335,-0.00174919,-0.0041 4083,0.00260835,0.00239530,0.00090496,0.00073621,0.00117818,-0.0001782 5,0.00022397,-0.00024716,-0.00003576,0.00008484,-0.00001826,0.00002390 ,0.00000180,0.00001792,-0.00002667,-0.00045440,0.00014063,-0.00001324, -0.00003872,-0.00013464,-0.00660120,-0.00380293,0.00422972,0.00590583, 0.00267681,-0.00477721,-0.00272464,0.00274278,0.00411531,0.00133081,-0 .00037825,-0.00002258,-0.00019767,0.00009499,0.00007963,-0.00003489,0. 00002236,0.00001746,-0.00042683,-0.00083572,-0.00017013,0.00032975,-0. 00003800,-0.00030217,0.00161437,0.00086504,0.00098004,0.00010395,-0.00 007118,0.00006581,-0.00161619,0.00267764,-0.01463307,-0.01197046,-0.00 074828,-0.00102070,0.00086108,0.00015294,-0.00010529,-0.00000113,0.000 00722,0.00006922,0.00005314,0.00018184,0.00116188,0.00065311,-0.000490 02,0.00030876,0.00048182,0.00022658,0.00001478,0.00135894,0.00046785,0 .00019325,0.00067899,-0.00178272,0.01492038,0.00383300,-0.01054329,0.0 2675744,0.00011833,0.00107085,0.00193137,-0.00003633,-0.00028358,0.000 02052,-0.00003316,-0.00000581,-0.00007895,-0.00012027,0.00111820,-0.00 050847,0.00026888,-0.00034184,-0.00033598,0.00068214,0.00147245,0.0009 5731,0.00008229,0.00024509,-0.00041305,-0.00484666,0.00684973,-0.01917 079,-0.00171091,0.00484474,-0.00515440,0.00154531,-0.00011047,-0.00011 553,-0.00031299,-0.00007202,0.00013327,-0.00005601,0.00008600,-0.00008 532,0.00023192,0.00020693,0.00020407,-0.00049531,-0.00067965,0.0000631 9,0.00044067,0.00004540,-0.00018245,0.00025662,0.00014838,-0.00004539, 0.00162135,-0.00069305,0.00005178,-0.00152066,0.00526127,-0.01283471,0 .00161448,-0.00110444,-0.00040056,-0.00148459,0.00040783,0.00000410,-0 .00007082,0.00006559,-0.00010547,0.00003778,-0.00016594,-0.00010511,-0 .00005840,0.00021989,0.00118289,-0.00037707,-0.00044032,0.00035727,-0. 00104766,0.00015170,-0.00009976,-0.00010658,-0.00061931,-0.00090920,0. 00041821,-0.00377626,0.01291056,-0.00442143,0.00100366,0.02514426,-0.0 0024914,-0.00146318,0.00134849,0.00001315,0.00024173,-0.00019295,0.000 11765,0.00003729,0.00005764,-0.00022382,0.00022019,-0.00028603,0.00005 913,-0.00077960,-0.00070069,-0.00038487,-0.00111708,-0.00081569,-0.000 12472,-0.00025242,0.00002387,0.00008328,0.00103477,-0.00915940,0.00513 078,0.00107464,-0.01541949,-0.08023181,-0.00460752,-0.12549399,-0.0068 6755,-0.04307390,0.20895185,0.01945657,-0.01297771,-0.00141255,-0.0066 3192,-0.00856702,0.00714991,0.00136618,0.00017777,0.03137877,0.0000788 3,0.00124927,-0.00506034,-0.00089897,0.00415306,-0.04114794,0.00108676 ,0.00210719,0.00027067,-0.00169845,-0.00048507,0.00047366,0.00059586,- 0.00145342,-0.00007343,-0.00013361,0.00067309,-0.00063254,0.00042127,- 0.00100581,0.00023453,0.00008510,-0.00032744,0.00017127,0.00006863,0.0 0001532,0.00085268,0.00016336,0.00034747,-0.00102244,-0.00032065,0.000 35465,0.00009347,-0.00010973,-0.00070901,-0.00004140,-0.00007443,0.000 42575,-0.00023767,0.00034919,0.00012534,-0.00013576,-0.00006987,-0.000 26896,-0.00006264,-0.00020113,0.00038149,0.00001431,-0.00020251,-0.000 08551,-0.00009655,0.00011496,0.00015460,0.00001895,0.00014455,0.000237 39,0.00005594,-0.00030249,-0.00033416,0.00001397,0.00023528,0.00017526 ,-0.00015901,0.00002069,-0.00229970,-0.00052315,-0.00189714,0.00199193 ,0.00204044,0.00050317,0.00012826,-0.00021298,0.00017994,0.00017491,0. 00005741,-0.00129830,-0.00238591,0.00385881,0.00195494,0.00225825,-0.0 1519749,-0.00801802,0.00002151,0.00040960,0.00066732,0.00009851,-0.000 03925,-0.00003652,0.00039989,0.01269234,-0.00063017,0.00224139,0.00022 679,0.00141781,-0.00667932,0.02421233,0.00082735,0.00040350,-0.0001155 7,-0.00011000,0.00017127,0.00013723,-0.00168869,0.00422047,-0.01720549 ,0.00033063,-0.00234438,0.00014801,-0.00187493,0.00113228,-0.00153881, 0.00109358,0.00051975,0.00010589,-0.00011808,-0.00009946,-0.00005318,0 .00192017,-0.00058322,0.00005132,-0.00151423,-0.00230205,0.00432218,-0 .00126854,0.00127758,-0.01727793,0.00233893,0.00007184,0.00015668,-0.0 0063249,0.00027164,0.00032730,-0.00011822,-0.00057743,-0.00120622,0.00 019554,0.00094048,0.01440109,0.00018037,-0.00180816,-0.00013373,-0.000 77644,0.00145911,0.02475712,-0.00114717,-0.00080084,-0.00003903,0.0002 2817,0.00006905,-0.00015082,0.00008842,0.00080978,-0.00778420,0.001585 87,-0.00012751,-0.01719350,0.03129866,0.00544814,0.00175609,-0.0029941 9,-0.00073590,-0.00037959,-0.00097657,0.00019565,-0.00008853,0.0001083 0,0.00003424,0.00005977,0.00023401,0.00026169,0.00027833,0.00021434,0. 00034562,-0.00034797,-0.01310748,0.00758767,0.00811667,0.00378676,0.00 000556,0.00238872,-0.00044164,0.00059988,-0.00003162,0.00004202,-0.000 00265,0.00000229,0.00006167,-0.00019556,0.00017657,0.00011436,-0.00038 574,0.00033864,-0.00013630,0.00165580,-0.00633007,0.00117196,0.0021244 1,-0.00447082,0.00036076,-0.00048889,-0.00011092,0.00005059,0.00002170 ,-0.00004949,-0.00001819,0.00001467,0.00001702,0.00023033,0.00018263,0 .00022233,-0.00011528,-0.00011899,-0.00004912,0.00117183,-0.00316033,0 .01074055,0.00308664,0.00333840,0.00155521,0.00031512,-0.00011047,-0.0 0026418,0.00001667,0.00000734,-0.00000816,-0.00000078,0.00000569,-0.00 000547,0.00018725,0.00004495,-0.00001433,-0.00007149,0.00000718,-0.000 00770,-0.00172399,-0.00160694,-0.00174250,-0.00070460,0.00203174,0.001 36638,-0.00078789,-0.00001109,0.00029280,0.00040341,0.00007654,-0.0000 3258,-0.00000865,-0.00000262,-0.00000066,-0.00000127,-0.00004448,-0.00 005655,0.00006169,0.00006640,-0.00007849,0.00003783,-0.00164121,0.0000 2671,0.00114444,0.00052840,-0.00052269,0.00065403,0.00100376,-0.001121 91,0.00013167,0.00040476,0.00016921,0.00008679,-0.00000378,0.00001773, -0.00001948,-0.00000674,-0.00000962,-0.00014658,-0.00000044,-0.0000575 7,-0.00003896,-0.00000493,0.00005210,-0.00132657,0.00124086,-0.0017230 6,0.00129563,-0.00099659,0.00180085,0.01285657,0.00583726,0.00645696,- 0.00249190,0.00387425,0.00076436,-0.00030360,0.00036602,-0.00005464,0. 00010007,-0.00016503,-0.00016880,0.00026198,-0.00057940,-0.00009141,-0 .00014192,0.00054669,0.00015191,-0.00727447,-0.00435577,-0.00283798,-0 .00020191,0.00021124,-0.00063557,0.00361246,0.00628599,0.05224672,0.03 945928,0.00402920,-0.00283362,-0.00424979,-0.00081689,-0.00001910,-0.0 0015164,-0.00006274,-0.00009785,-0.00013634,0.00059550,-0.00052860,-0. 00091530,0.00014954,-0.00027371,-0.00023808,-0.00297168,-0.00140068,-0 .00668642,-0.00186503,-0.00082168,-0.00193955,-0.00732457,-0.05051486, 0.00663017,0.03380175,-0.09517452,0.00146437,-0.00557333,-0.00324980,- 0.00058819,0.00018741,0.00004918,0.00002014,0.00007187,0.00010446,-0.0 0003784,0.00004509,0.00028816,-0.00034303,0.00007220,0.00004246,-0.002 96977,-0.00578586,-0.00526937,-0.00056632,-0.00083759,0.00082252,-0.00 310172,-0.02033803,0.06830504,0.01241595,0.00514366,-0.00147716,-0.002 07341,0.00343125,-0.00023434,-0.00024298,0.00014336,0.00017900,-0.0001 1382,-0.00010270,-0.00008204,-0.00011176,0.00046374,-0.00004021,0.0001 6195,-0.00058154,0.00004456,-0.00577861,-0.00330226,0.00172850,-0.0009 0290,-0.00121492,-0.00000094,-0.00641728,0.00198069,-0.00050781,0.0030 6287,0.00328518,0.04864251,-0.00123336,0.00483631,-0.00520597,0.004344 65,-0.00095067,-0.00002586,0.00025060,-0.00028801,0.00008881,-0.000002 41,-0.00017331,-0.00010921,0.00018640,0.00060435,-0.00070953,0.0007351 2,-0.00259235,-0.00328722,0.00696677,-0.00034952,-0.00017322,0.0003026 5,0.00158931,0.00424340,-0.00164351,-0.00596129,-0.04346371,-0.0014176 9,0.00463431,-0.10340754,-0.00049982,0.00510572,-0.00047828,0.00016543 ,-0.00010895,0.00012171,-0.00015030,-0.00002187,-0.00002811,0.00019264 ,0.00017476,0.00007598,0.00019819,-0.00033601,0.00049872,0.00184641,0. 00427846,0.00069287,-0.00024219,0.00098461,0.00004977,-0.00048311,-0.0 0480413,0.03408188,0.00039045,-0.00990691,0.06839300,-0.00068780,-0.00 020452,-0.00051179,-0.00004351,0.00042099,0.00111087,0.00101933,0.0003 8115,-0.00057781,-0.00238297,-0.00024437,0.00120520,-0.00126634,-0.005 27103,-0.01229259,0.00009228,-0.00111796,0.00035880,0.00640892,0.01693 723,-0.00954011,-0.00007965,0.00049392,0.00052147,-0.00015425,-0.00176 544,0.00447077,0.08433656,-0.00059070,-0.00007104,0.00082237,0.0044697 2,0.00318057,-0.00070940,0.00005826,-0.14881535,0.00014572,-0.00040513 ,-0.00008270,-0.00574519,-0.00559983,0.00429051,-0.01604920,0.39088868 ,-0.51316264,-0.00141888,-0.00066318,-0.00021835,0.00291031,0.00831627 ,-0.01127293,-0.08381848,-0.00670384,0.02410551,0.07993993,0.00044433, -0.00063681,-0.00016752,-0.00129287,0.00103914,-0.00363638,0.00357117, 0.14660067,-0.38509876,-0.00188805,-0.14808914,-0.00016829,0.00088819, 0.00010098,0.00285669,0.00326804,-0.00288649,0.00926411,-0.39214446,0. 51023863,-0.01365866,0.38886498,-0.50856527,0.00004061,0.00009671,-0.0 0001964,0.00084673,0.00053120,-0.00036136,0.00067984,0.00082787,0.0000 5086,-0.00098486,-0.00116554,0.00026333,-0.00056131,0.00000182,-0.0001 1420,0.00013401,0.00063327,-0.00040763,-0.00227905,-0.00045545,-0.0000 4245,0.00023762,-0.00018573,-0.00004088,-0.00011678,-0.00022081,0.0009 5430,-0.00002541,-0.00007057,-0.00002935,-0.00059244,-0.00327914,-0.00 339920,0.00034462,0.00003249,-0.00037368,0.00031518,0.00044819,0.00024 962,0.00012461,0.00212169,0.00330931,0.00001886,-0.00029493,0.00030155 ,-0.00162580,-0.00090565,0.00009480,-0.00076991,0.00085441,-0.00175407 ,0.00282209,0.00092380,0.00088353,0.00007751,0.00013219,-0.00011967,-0 .00036843,0.00016483,0.00045246,-0.00042996,0.00105854,0.00746123,-0.0 0916850,-0.00141175,-0.00069727,-0.00027960,0.00126760,0.00068629,-0.0 0017800,-0.00006696,-0.00038305,0.00068706,-0.00072552,-0.00738515,0.0 0022398,0.00039489,-0.00058415,-0.00271136,-0.01103562,0.01162131,0.00 163842,0.00152410,-0.00113592,0.00049066,-0.00024877,0.00073011,-0.000 00574,0.00003314,0.00029216,0.00056735,0.00923997,-0.01101015,0.000305 66,-0.00011717,0.00030223,-0.00012334,-0.00007106,0.00006884,-0.000136 08,0.00031799,-0.00068931,0.00005866,-0.00012253,0.00051005,-0.0000207 6,0.00001364,-0.00001508,-0.00014780,-0.00007795,0.00003053,0.00006874 ,0.00032603,-0.00002736,-0.00001536,-0.00013722,-0.00001624,0.00011032 ,-0.00023030,-0.00010579,0.00018999,-0.00002064,0.00025963,-0.00031899 ,-0.00003491,0.00004514,0.00003119,0.00008051,-0.00015738,-0.00001682, 0.00001531,-0.00004117,0.00001411,-0.00009513,-0.00004451,-0.00001125, 0.00019844,-0.00000471,-0.00018050,0.00005290,-0.00009087,0.00035972,- 0.00008004,0.00009538,-0.00003412,-0.00002369,-0.00000787,-0.00001244, 0.00000622,0.00002137,-0.00006218,0.00002837,0.00006723,0.00001742,0.0 0000083,-0.00000887,0.00003850,0.00009129,-0.00007350,-0.00008608,-0.0 0010706,0.00008501,0.00001807,0.00007173,-0.00006662,-0.00001599,-0.00 001091,0.00001568,0.00002640,-0.00001695,0.00001843,0.00000872,-0.0000 1568,-0.00002725,-0.00000299,0.00004779,0.00001995,-0.00005927,-0.0000 2184,0.00000764,0.00000925,0.00007246,0.00005715,-0.00005409,0.0000325 6,-0.00006639,0.00008884,-0.00000227,0.00000371,-0.00000454,-0.0000097 9,0.00000887,-0.00000994,-0.00007616,-0.00005099,-0.00005926,0.0000020 6,0.00003875,-0.00005064,0.00000546,0.00001453,0.00003844,0.00001689,- 0.00004792,-0.00005805,-0.00007433,0.00008956,0.00002022,0.00004184,-0 .00009627,0.00001189,0.00000636,0.00001504,0.00001258,0.00001314,0.000 02410,-0.00000830,-0.00005346,-0.00011014,0.00003246,0.00006833,0.0000 9507,0.00012483,-0.00000597,-0.00007093,-0.00009434,0.00010760,0.00001 302,-0.00004215,0.00003792,0.00010158,0.00006164,-0.00004016,-0.000134 97,0.00000647,-0.00000872,-0.00001676,-0.00000347,0.00000052,0.0000115 2,-0.00001556,-0.00003240,-0.00001477,-0.00000441,-0.00000298,-0.00000 145,-0.00006311,0.00000316,0.00007543,-0.00019887,0.00004803,-0.000071 44,-0.00001743,-0.00007661,0.00006623,-0.00000474,0.00008409,-0.000033 88,-0.00004492,0.00000437,-0.00001708,-0.00000555,0.00001379,-0.000016 84,-0.00000448,0.00002514,-0.00000023,0.00000481,-0.00000512,0.0000034 0,-0.00000810,-0.00006056,0.00003515,0.00007629,-0.00038631,-0.0005485 1,-0.00007112,0.00025000,-0.00008379,0.00000706,-0.00010244,0.00008842 ,-0.00006977,0.00005576,0.00004182,-0.00004098,-0.00003810,-0.00000320 ,0.00004242,-0.00003638,0.00000681,-0.00003559,0.00001267,0.00003155,0 .00001279,0.00000401,0.00000871,0.00009285,0.00025520,0.00046001,0.000 65962,0.00031317,-0.00018614,-0.00043416,-0.00078882,0.00055916,0.0000 7020,0.00083544,-0.00025091,0.00041152,-0.00050187,0.00025083,-0.00006 825,0.00010070,-0.00003072,-0.00002945,-0.00019237,-0.00026379,0.00000 176,0.00004930,-0.00003131,0.00000037,-0.00004183,0.00000285,0.0000300 9,-0.00003631,-0.00001394,-0.00064170,0.00005164,-0.00039184,0.0007599 4,0.00013224,-0.00010589,-0.00012808,-0.00025625,-0.00017273,0.0001258 6,-0.00023908,0.00028137,-0.00030689,0.00003034,0.00000214,0.00003918, -0.00006881,0.00003082,0.00012353,0.00009279,0.00009439,-0.00003262,-0 .00001021,-0.00002210,-0.00001614,0.00000475,-0.00004075,-0.00001441,0 .00026258,0.00032459,-0.00026454,0.00036557,-0.00029596,0.00040514,0.0 0051032,-0.00030840,0.00004132,-0.00028991,0.00013869,-0.00007158,-0.0 0017930,0.00009148,0.00001116,-0.00007521,-0.00005284,-0.00001604,0.00 014607,0.00003435,-0.00010120,0.00003209,0.00004258,0.00001185,0.00001 667,0.00000732,0.00001991,0.00002408,-0.00000181,-0.00003602,-0.000550 38,0.00034461,0.14920974,-0.11222391,-0.43542079,0.07303262,0.50520614 ,-0.69822966,-0.02187032,0.01346490,0.00797562,0.02439928,0.02249593,0 .00078562,-0.02069378,-0.00972804,-0.03668791,-0.00303991,-0.01578031, 0.01674759,0.00162492,0.07701292,-0.04083597,-0.00157787,0.00008364,-0 .00147830,0.00012639,-0.00025982,-0.00131261,0.00061073,0.00090943,-0. 00106925,0.00114969,-0.00149144,0.00017130,-0.00151338,-0.00081907,0.0 0056990,-0.00000104,0.00115827,-0.00084899,-0.00000114,-0.00159351,0.0 0058138,0.00097050,0.00039680,0.00082304,0.00002305,-0.00149178,0.0009 9122,-0.00010347,0.00105250,-0.00075852,0.00004398,-0.00050765,0.00034 362,-0.00051728,-0.00004565,0.00009051,-0.00004595,-0.00002823,-0.0002 9226,-0.00001107,-0.00026192,-0.00005020,0.00031596,0.00008224,0.00035 044,-0.00022551,-0.00000982,-0.00028942,0.00053437,0.00060052,-0.00032 469,0.00011110,-0.00009636,-0.00033337,-0.00008748,-0.00039009,0.00061 467,0.00086757,-0.00005447,0.00026617,0.00179318,-0.00084986,-0.002075 98,-0.00031303,-0.00009612,0.00010928,-0.00007347,-0.00005650,-0.00000 930,-0.00136330,0.00026123,-0.00049061,0.00067484,-0.00121806,-0.00321 665,-0.01002428,0.00008746,0.00008818,0.00002388,-0.00006104,0.0000193 9,-0.00008266,0.00046937,0.00475792,0.00002835,0.00086906,-0.00107202, -0.00096306,-0.01331779,-0.01310846,0.00002705,0.00002292,0.00002838,0 .00008494,0.00000027,-0.00006452,0.00130655,0.01037758,0.01236087,-0.0 0069433,-0.00278850,0.00284343,-0.00992688,0.00648075,-0.00657335,0.00 103976,0.00138901,-0.00124086,0.00038982,0.00013289,0.00005914,-0.0001 0820,-0.00018251,0.00029523,0.00814306,0.00198950,0.00025020,-0.001333 38,0.00543900,0.03390334,-0.05205026,0.00023886,0.00006151,-0.00007344 ,0.00014721,-0.00002201,0.00014967,-0.00021780,-0.00074998,0.00195499, -0.00603151,-0.03288828,-0.00062423,0.00348438,-0.00254786,-0.00632838 ,-0.05336391,0.05135101,0.00036940,0.00069270,-0.00088627,0.00031430,0 .00013821,0.00009999,-0.00003422,-0.00009623,0.00098224,0.00664846,0.0 4996474,-0.05024379,-0.01030309,0.02183053,-0.01983001,0.00140229,-0.0 0250192,0.00098064,0.00096186,-0.00001484,0.00030514,0.00002413,-0.000 00478,-0.00018944,-0.00012387,0.00005119,-0.00006665,-0.00055965,0.000 00191,0.00024313,-0.00626264,-0.00057758,0.01219964,-0.01824211,0.0007 1664,-0.00191601,0.00170104,-0.00036563,0.00035818,-0.00016474,0.00036 978,-0.00001986,-0.00012194,0.00015693,-0.00044908,0.00002619,0.000332 48,-0.00026987,-0.00051562,-0.01874650,-0.01011115,0.00417274,-0.00553 137,0.00665600,-0.00011725,0.00089073,0.00109694,0.00059644,-0.0004498 8,0.00030470,-0.00025094,0.00005760,0.00014831,-0.00017884,0.00005777, 0.00012993,0.00005594,-0.00027607,0.00030098,0.00723430,0.00328846,0.0 0212185,0.00099920,0.00011478,-0.00038154,0.00002110,0.00012563,0.0003 2654,0.00008784,-0.00012154,0.00003599,-0.00003218,0.00001354,0.000029 99,-0.00004664,-0.00002884,-0.00004406,0.00003361,-0.00006391,-0.00001 638,-0.00087722,0.00104452,-0.00106751,0.00016801,-0.00319365,-0.00200 612,0.00162361,-0.00008491,-0.00021002,0.00009036,-0.00006696,-0.00002 901,-0.00002869,-0.00001810,0.00001867,0.00004953,0.00000875,0.0000106 3,-0.00004502,0.00015491,-0.00011048,-0.00002012,0.00375880,0.00225282 ,0.00067793,-0.00134089,-0.00148736,-0.00025115,-0.00114544,-0.0006489 2,0.00029634,0.00047891,-0.00003990,0.00006419,-0.00005691,-0.00001240 ,-0.00001890,-0.00000356,0.00001092,-0.00005357,0.00000683,-0.00005851 ,-0.00005874,0.00012352,0.00002524,-0.00158568,0.00080911,-0.00045833, 0.00088201,-0.00097649,0.00138078,-0.02326482,0.00772816,0.01301032,0. 00151590,-0.00119358,-0.00340881,0.00005101,0.00000012,-0.00002816,-0. 00004128,-0.00004009,-0.00001626,0.00013976,-0.00025106,0.00001147,-0. 00032214,0.00040207,0.00017294,0.00295279,0.00251504,0.00466987,0.0009 0840,0.00033038,0.00026561,0.01999025,0.01010319,0.03026505,0.09030876 ,-0.00208092,0.00247841,0.00304284,0.00081654,-0.00026292,-0.00016511, 0.00006200,0.00005040,0.00006058,-0.00017326,0.00043401,-0.00018331,0. 00047822,-0.00021425,-0.00017151,0.00100478,0.00182387,0.00227989,0.00 055368,0.00038914,-0.00020974,-0.00859661,-0.02248351,0.01261925,0.072 08927,0.16293857,-0.00090253,-0.00171853,-0.00355680,-0.00011752,0.000 16527,0.00007077,-0.00004241,0.00003009,0.00003682,0.00046925,-0.00081 128,0.00030297,-0.00014052,-0.00019185,0.00007540,-0.00053828,-0.00106 302,-0.00319681,-0.00035728,-0.00109353,0.00055767,-0.01313270,-0.0855 3942,-0.17066340,-0.09338913,0.07333665,-0.07642952,0.00264254,-0.0156 2158,0.01423707,-0.00103069,0.00075209,-0.00049334,0.00028671,0.000208 50,-0.00020660,-0.00077199,0.00087226,-0.00067982,0.00200494,-0.001905 33,-0.00074503,0.01278539,0.01455431,-0.01511475,-0.00126211,0.0004516 6,0.00045990,-0.00192987,-0.00216761,0.00214274,0.08066422,0.08028152, 0.39539574,-0.55864781,-0.00498892,0.00498418,-0.00246786,0.00054690,0 .00016232,0.00013059,0.00036486,-0.00014508,-0.00015943,0.00081296,-0. 00040382,0.00029512,0.00003425,0.00003981,-0.00011263,-0.00537919,-0.0 0386854,-0.00099507,-0.00029698,0.00117172,0.00097377,-0.00089443,-0.0 1248018,0.01813299,-0.07048097,-0.38485615,-0.08571113,-0.56034018,0.5 1729472,-0.00211890,0.01170444,-0.01191109,0.00076974,-0.00031084,0.00 027277,-0.00057584,-0.00009145,0.00010128,0.00020066,-0.00012644,0.000 49912,-0.00188871,0.00173209,0.00084306,0.01344686,0.01428263,-0.00710 357,0.00059224,-0.00027758,-0.00075654,-0.00154428,-0.00942299,0.01343 483,0.07682935,0.54285033,-0.51267458,0.01761189,-0.00824326,-0.001792 24,-0.01031866,-0.09567085,-0.06544142,-0.02248798,0.02401843,0.002250 38,0.19300274,0.01728475,-0.00223509,0.00739729,-0.08871368,-0.3453456 8,-0.00010290,0.00816683,0.02566945,-0.02572725,-0.18784743,-0.9630547 4,0.00164408,-0.00170872,-0.00002442,-0.01670615,0.00484143,0.00664909 ,0.00392997,0.00001432,-0.00118089,-0.00064240,-0.00557717,0.00261549, 0.00330005,-0.00545923,-0.00230297,0.00038129,-0.00055002,-0.00019053, -0.00438931,0.00049839,0.00813436,0.00047470,-0.00121479,0.00333113,-0 .00029248,0.00003606,-0.00012218,0.00056117,0.00011744,-0.00070896,-0. 00038344,0.00072588,-0.00044613,0.00022729,-0.00013576,-0.00007371,-0. 00005430,-0.00130106,-0.00121266,-0.00087511,0.00140915,0.00009778,0.0 0092757,-0.00012506,0.00036287,-0.00009900,-0.00017044,0.00015536,0.00 023893,-0.00013776,-0.00105763,-0.00035209,0.00128911,-0.00277420,0.00 030403,-0.00125409,0.00262636,0.00133775,-0.01094079,-0.01418151,-0.09 826342,0.03939570,0.06297948,0.00784821,0.00486579,0.00903689,-0.00166 798,-0.00011553,-0.00029522,0.09274384,-0.00453188,0.00483617,0.005971 71,0.03732482,0.17605228,0.45628334,-0.00042007,-0.00008449,0.00049417 ,-0.00072714,0.00050924,0.00016484,-0.03141951,-0.16982894,-0.00051216 ,-0.00839792,-0.01215257,0.06338479,0.44579447,0.64879240,-0.00877558, -0.00685617,-0.00522764,-0.00001763,0.00028286,0.00040050,-0.05723318, -0.44105262,-0.64680751,0.00212368,-0.00666022,0.00629500,-0.05599533, 0.03237463,-0.03792576,0.00424717,0.00524329,-0.00513852,0.00150744,0. 00017471,0.00011355,-0.00239496,-0.00212648,0.00098531,0.05146175,-0.0 0355080,0.00342564,-0.00335404,0.03153058,0.17208554,-0.27910595,0.001 47532,0.00085015,-0.00035817,-0.00000107,0.00031096,0.00009446,-0.0023 4473,-0.01138443,0.01080346,-0.02935850,-0.16501021,0.00015982,0.00633 514,-0.00631985,-0.03725145,-0.26184321,0.28846486,0.00249851,0.003887 46,-0.00421392,0.00107115,0.00097685,0.00078588,-0.00255583,-0.0210415 7,0.01301144,0.03601418,0.27149977,-0.29302245,0.00605985,0.00168502,0 .00420552,-0.00083430,-0.00197751,-0.00053420,-0.00004756,-0.00035889, -0.00027755,0.00000274,0.00012045,0.00003381,-0.00137706,0.00161542,-0 .00036905,-0.00099865,0.00157349,0.00081109,-0.00209507,0.00032349,-0. 00025463,0.00318644,0.00034354,-0.00231905,-0.00140138,-0.00029063,0.0 0046183,0.00021799,0.00003902,0.00005428,0.00002806,0.00175386,0.00022 855,0.00115043,0.00063144,0.00003000,-0.00081339,-0.00381351,-0.000290 65,-0.00124021,0.00180101,0.00097824,0.00003000,-0.00158837,-0.0025177 8,-0.00034311,0.00022125,0.00050665,-0.00008207,-0.00002227,-0.0000431 3,0.00125281,-0.00014857,0.00113417,-0.00018510,0.00018129,0.00047854, -0.00285014,-0.00432744,-0.00507311,-0.00077982,0.00014404,0.00048153, 0.00003923,-0.00109635,-0.00124217,0.00000897,0.00026836,0.00028677,-0 .00000338,-0.00003808,-0.00002803,0.00083987,0.00016316,0.00086318,0.0 0002979,0.00004050,0.00007789,-0.00065852,-0.00002059,0.00042373,0.000 04042,-0.00052558,-0.00034400,-0.00003562,0.00002066,0.00069773,0.0002 8437,-0.00005836,-0.00010363,-0.00012123,0.00001879,0.00000980,0.00000 405,-0.00014606,-0.00044490,-0.00012994,-0.00007190,-0.00011512,-0.000 00373,0.00019790,0.00122800,0.00309154,0.00030662,-0.00078493,-0.00098 030,-0.00078290,-0.00054038,0.00008678,0.00052796,0.00047227,0.0001455 1,-0.00001261,0.00000116,0.00000111,-0.00001830,-0.00000221,0.00009764 ,-0.00011697,-0.00026340,0.00008670,-0.00011082,-0.00009947,0.00101770 ,0.00371615,0.00588666,-0.00051150,-0.00301564,-0.00546669,-0.01027885 ,0.00525938,0.00690658,0.00032487,-0.00227442,-0.00359142,-0.00046011, 0.00013123,0.00009164,0.00004218,0.00008234,0.00002053,0.00126512,-0.0 0049263,0.00179228,-0.00035783,0.00054863,0.00027051,0.00082990,0.0016 8309,0.00263494,0.00054578,0.00031921,0.00009590,0.00814899,0.00422801 ,0.01901816,0.05307606,0.00132295,0.00030297,0.00223666,0.00008735,-0. 00015322,0.00018621,-0.00007292,-0.00005312,-0.00003959,-0.00180680,0. 00054622,-0.00163391,0.00067330,-0.00058675,-0.00002467,0.00039417,0.0 0036499,0.00057630,0.00020748,-0.00011234,-0.00020328,-0.00501012,-0.0 1912528,0.00824784,0.05568588,0.08252258,0.00118979,-0.00241561,-0.003 32429,-0.00032450,0.00011709,0.00026616,-0.00000366,0.00001633,-0.0000 3379,0.00026910,-0.00005560,0.00065641,-0.00018383,0.00028709,0.000268 05,-0.00113498,-0.00109206,-0.00149792,-0.00023294,-0.00015618,0.00002 842,-0.00786549,-0.05167634,-0.07916266,0.00506188,-0.00358993,0.00450 775,0.00035917,0.00004800,0.00020408,-0.00008115,0.00014641,-0.0000197 8,0.00000647,-0.00007115,0.00006350,-0.00033138,0.00061432,-0.00011795 ,0.00037694,0.00008659,-0.00109588,-0.00088133,-0.00064971,0.00035913, -0.00006235,-0.00006129,-0.00003954,-0.00006006,-0.00002342,0.00003866 ,-0.00438819,-0.00486329,-0.02139941,0.03012571,0.00103093,-0.00064152 ,-0.00104138,0.00012375,-0.00020004,-0.00008012,-0.00001100,-0.0000054 5,0.00002136,0.00075806,-0.00042970,0.00003935,-0.00088027,0.00039423, 0.00102736,0.00056347,0.00049668,0.00021525,0.00002486,-0.00003061,0.0 0001641,-0.00024669,-0.00020163,-0.00071060,0.00350017,0.02201745,0.00 446428,0.03358327,-0.02468087,0.00018732,-0.00038572,-0.00157891,0.000 05190,-0.00008899,0.00016683,0.00000434,0.00002045,-0.00005714,0.00062 982,-0.00049873,0.00045622,-0.00006154,0.00006291,0.00064691,-0.000902 21,-0.00066480,0.00014770,-0.00011847,0.00008238,-0.00001635,-0.000355 47,-0.00249743,0.00027704,-0.00389996,-0.02961334,0.02463857,-0.092203 75,0.03060101,0.06850728,0.06575278,0.50561490,0.56950586,0.00474965,- 0.00082644,0.00380605,0.04618133,-0.00746219,0.00658091,-0.02832353,-0 .02939508,-0.17831427,-0.00078148,-0.02885954,-0.00990186,0.06414216,0 .54571280,-0.15629647,0.00157491,0.00051253,-0.00252812,-0.00588094,-0 .00011266,-0.01016328,0.00076169,-0.00021062,-0.00013394,0.00188164,-0 .00286365,0.00196347,-0.00924781,-0.00137471,-0.00081469,0.00009373,0. 00163156,0.00034225,0.00259781,-0.00544028,0.00240778,0.00665765,-0.00 113717,0.00590807,-0.00012062,-0.00032274,0.00036864,-0.00180728,0.000 67501,-0.00121772,0.00069786,-0.00005099,-0.00032401,-0.00102664,-0.00 022569,-0.00009094,-0.00003320,-0.00061762,0.00008873,0.00006240,0.000 33616,-0.00151805,0.00407095,0.00000863,0.00162528,-0.00007814,-0.0000 7659,-0.00004811,0.00094073,0.00146822,-0.00043919,-0.00117488,0.00342 603,-0.00540063,-0.00001366,-0.00431832,0.00544949,0.00125034,0.004298 81,0.00574818,0.02903131,-0.01166109,-0.01927553,-0.00308559,-0.002235 18,-0.00271698,0.00052352,-0.00002135,-0.00002314,-0.02558501,-0.00193 022,-0.00004785,-0.00098823,-0.01063906,-0.05724622,-0.14458078,0.0007 6338,0.00053990,0.00066064,0.00002393,-0.00008939,-0.00017182,0.010574 18,0.06099415,-0.00132314,0.00435698,0.00427365,-0.01950776,-0.1579504 2,-0.18951395,0.00238599,0.00189670,0.00139422,0.00021301,-0.00027294, -0.00012977,0.01819428,0.14142932,0.18054920,0.00006458,-0.00976161,0. 00835105,-0.06957410,0.04088895,-0.04882347,0.00573158,0.00757968,-0.0 0599079,0.00191385,0.00035679,0.00033505,-0.00062709,-0.00033496,0.001 05703,0.06218978,-0.00111764,0.00200988,-0.00207459,0.03991701,0.23249 097,-0.36240278,0.00086357,-0.00016524,0.00067312,-0.00058185,0.000026 84,-0.00014796,-0.00082023,-0.00415892,0.01119887,-0.03865058,-0.23062 445,-0.00098840,0.00848112,-0.00556941,-0.04859698,-0.36868007,0.34594 005,0.00315092,0.00416096,-0.00419579,0.00115019,0.00061909,0.00056425 ,0.00034921,0.00296291,0.00431310,0.04632896,0.35277412,-0.34174604,0. 00674910,-0.00369132,-0.01887651,-0.00044166,0.00039314,0.00036613,-0. 00054597,-0.00020749,0.00051388,-0.00016218,0.00004233,-0.00006302,0.0 0048036,0.00017120,-0.00005424,-0.00128543,0.00078348,0.00022583,0.003 03144,0.00509553,0.00093865,-0.01656282,-0.00020577,-0.00083951,0.0034 9793,-0.00011305,0.00004628,-0.00066761,0.00022359,0.00008115,-0.00006 144,-0.00076339,-0.00006279,-0.00050146,0.00116120,0.00050013,-0.00097 102,0.00667850,0.00445043,0.00689897,-0.00789701,-0.01130997,0.0002016 8,0.00278388,0.00000407,0.00106010,-0.00052472,-0.00015498,-0.00013537 ,-0.00002022,0.00003483,-0.00059225,-0.00004697,-0.00029472,-0.0006421 0,0.00004338,0.00046853,0.01532227,0.01865495,0.02656555,0.00475896,0. 00119965,-0.00138798,0.00000222,0.00036342,-0.00010899,0.00021437,-0.0 0016551,-0.00013190,-0.00000754,0.00002291,0.00000297,-0.00022591,-0.0 0014912,-0.00023799,-0.00001619,0.00001370,0.00011468,0.00006057,-0.00 226667,-0.00442470,-0.00148606,0.00190589,-0.00085383,-0.00016219,0.00 014436,0.00056095,0.00005397,0.00000617,-0.00006271,0.00003696,-0.0000 1404,-0.00002194,0.00001241,0.00008717,0.00022642,0.00003475,-0.000102 61,-0.00018549,0.00009470,-0.00245716,-0.00208271,-0.01061997,0.001694 85,0.00243413,0.00294765,0.00291945,0.00179710,-0.00027043,-0.00027141 ,-0.00013173,-0.00003011,-0.00010741,-0.00007403,0.00000157,0.00003433 ,0.00001321,0.00006272,-0.00010220,-0.00000839,0.00012040,0.00010468,0 .00004060,-0.00787251,-0.01259480,-0.02305288,0.00492387,0.01037350,0. 02212133,0.08153955,-0.03236370,-0.05216092,-0.00133876,0.00951823,0.0 1317733,0.00079515,-0.00077800,-0.00048206,-0.00005397,0.00013224,0.00 009117,-0.00180555,0.00157187,-0.00062113,0.00038389,-0.00026130,-0.00 046540,-0.00861431,-0.01174371,-0.01655209,-0.00331866,-0.00145539,0.0 0021491,-0.06858071,-0.03571236,-0.13198446,-0.39066401,0.00243919,-0. 00419396,-0.00443688,-0.00049738,-0.00002187,0.00011190,-0.00002521,-0 .00002742,0.00003402,0.00069452,-0.00020620,0.00003626,-0.00003218,-0. 00000940,0.00007709,-0.00002033,-0.00145364,-0.00263779,-0.00082006,0. 00007747,-0.00036104,0.03413990,0.13383583,-0.06076042,-0.39907544,-0. 59654581,-0.00181461,0.00803084,0.00910529,0.00052512,-0.00040940,-0.0 0023344,0.00002051,-0.00007780,-0.00007073,-0.00144340,0.00097771,-0.0 0043240,-0.00039330,0.00019500,-0.00002805,0.00809798,0.00709090,0.008 50672,0.00109198,0.00087724,-0.00068503,0.05486968,0.38070157,0.584331 73,-0.00836274,0.01035381,-0.00907316,-0.00092176,-0.00320774,0.002684 82,-0.00026304,0.00030648,-0.00021732,0.00004300,-0.00003441,-0.000017 08,0.00004361,-0.00005118,-0.00010606,0.00121913,-0.00014615,-0.001269 00,0.00072808,0.00193378,-0.00113651,0.00001825,0.00019076,-0.00009807 ,0.00099338,-0.00016608,-0.00019354,0.00650208,0.00905629,0.05507430,- 0.06868798,0.00204706,-0.00109108,0.00020070,-0.00038402,0.00016685,0. 00005994,0.00006368,-0.00007428,-0.00016453,-0.00015343,0.00005091,-0. 00022805,-0.00110468,0.00011568,0.00048109,-0.00169234,-0.00157799,0.0 0026448,0.00010684,-0.00009229,0.00000490,0.00123987,0.00398366,0.0016 8938,-0.00917927,-0.05655575,-0.01176156,-0.08709542,0.04745630,-0.001 49865,0.00266998,-0.00117400,0.00011662,0.00006118,0.00000655,-0.00006 318,-0.00006428,0.00002666,-0.00030309,-0.00014059,-0.00015094,-0.0003 4282,-0.00036383,0.00021277,0.00234018,0.00211538,-0.00076715,0.000158 06,-0.00070137,-0.00002016,0.00192852,0.01713888,-0.00394826,0.0094259 2,0.06638008,-0.04164176,-0.06600037,0.01397701,0.01989074,0.07717524, 0.46345199,0.41074016,0.00943830,-0.00738568,0.01195899,-0.03298433,-0 .00648093,-0.00000718,-0.00592240,0.02373339,0.15075518,-0.01320294,0. 01543726,-0.00823632,-0.09359201,-0.64105181,0.03031310,-0.00024692,0. 00026461,-0.00021348,0.00294358,0.00040519,0.01234948,-0.00106667,-0.0 0045163,0.00027276,0.00112698,0.00327597,-0.00164985,0.01046063,0.0016 5296,0.00016593,-0.00120150,-0.00025497,0.00075230,-0.00251413,0.00505 600,-0.00103614,-0.00662933,0.00058829,-0.00694821,0.00017231,-0.00005 488,0.00003871,0.00217502,-0.00045902,0.00096052,-0.00071366,0.0002904 6,0.00049244,0.00099282,0.00014536,0.00006413,-0.00024273,0.00024611,- 0.00008019,-0.00003509,0.00014097,0.00146073,-0.00438310,-0.00023859,- 0.00149364,0.00015170,-0.00011642,-0.00034516,-0.00112847,-0.00107450, 0.00029904,0.00151488,-0.00393004,0.00563197,-0.00006158,0.00475985,-0 .00542845,0.00104536,-0.00640959,-0.00596581,-0.05170012,0.01930097,0. 03267450,0.00438558,0.00314360,0.00432600,-0.00085288,0.00001170,-0.00 007793,0.04765241,-0.00238990,0.00158064,0.00066831,0.01939957,0.09548 743,0.24522377,-0.00181431,-0.00077825,-0.00050291,-0.00024899,0.00030 104,0.00020778,-0.01691928,-0.09919633,0.00019066,-0.00240326,-0.00475 516,0.03492538,0.25644211,0.32664141,-0.00438944,-0.00328309,-0.002102 59,-0.00024233,0.00039315,0.00022668,-0.03051716,-0.24003006,-0.317458 93,-0.00200567,0.01046025,-0.00764815,0.07266120,-0.04146549,0.0498905 6,-0.00566224,-0.00800563,0.00619808,-0.00203587,-0.00033452,-0.000274 45,0.00031946,0.00011443,-0.00097984,-0.06490155,0.00211038,-0.0019396 5,0.00211255,-0.04101967,-0.24245700,0.37480606,-0.00045444,0.00044466 ,-0.00089680,0.00078722,-0.00004033,0.00014197,0.00057998,0.00289814,- 0.01108079,0.04001165,0.24087025,0.00118056,-0.00661007,0.00641863,0.0 5142453,0.38264480,-0.35314533,-0.00339966,-0.00429699,0.00403190,-0.0 0109180,-0.00049487,-0.00045252,-0.00061448,-0.00648088,-0.00291279,-0 .04777989,-0.36525884,0.34709121,0.00399813,-0.00141028,-0.01626966,-0 .00121334,0.00082518,0.00125615,-0.00009378,0.00052587,-0.00046113,0.0 0024854,-0.00015235,-0.00013435,-0.00074294,0.00018327,0.00017384,0.00 140233,-0.00071911,-0.00026620,0.00182103,0.00437311,0.00146421,-0.014 02226,-0.00057582,0.00039329,-0.00294843,0.00059814,0.00016622,0.00058 088,-0.00013152,-0.00021177,-0.00003319,0.00110849,0.00016120,0.000462 56,-0.00138558,-0.00024956,0.00080037,0.00457464,0.00266803,0.00565243 ,-0.00549791,-0.00859484,0.00043789,-0.00077914,-0.00012309,0.00055224 ,-0.00015803,-0.00013140,0.00004156,0.00000058,0.00003696,0.00073876,0 .00023891,0.00022834,0.00041190,0.00024031,-0.00033750,0.01273536,0.01 541939,0.02060931,0.00424981,0.00136459,-0.00114495,0.00021768,-0.0006 0716,-0.00068853,0.00024602,0.00006235,0.00005675,-0.00000227,-0.00004 998,0.00000743,0.00052783,0.00009448,0.00034399,-0.00009393,0.00007594 ,-0.00004688,-0.00050138,-0.00202347,-0.00443162,-0.00173619,0.0012535 9,-0.00092172,-0.00016230,0.00002945,0.00028343,0.00093043,-0.00009569 ,-0.00017784,-0.00011908,-0.00001042,0.00004611,0.00002585,-0.00011997 ,-0.00020194,-0.00017320,0.00012978,0.00020044,-0.00009241,-0.00166555 ,-0.00153072,-0.00797164,0.00148506,0.00205742,0.00186604,0.00152192,0 .00110971,-0.00007354,0.00058687,-0.00036646,0.00012323,-0.00010823,0. 00000605,-0.00002909,-0.00001948,0.00001766,0.00014585,-0.00010202,-0. 00014080,-0.00016484,-0.00014943,0.00004375,-0.00698300,-0.00900300,-0 .01743965,0.00486983,0.00754926,0.01727121,0.06863014,-0.02592390,-0.0 4251223,-0.00220801,0.00790092,0.00934067,0.00051074,-0.00075925,-0.00 027477,-0.00008038,0.00015786,0.00012181,-0.00046305,0.00144671,0.0006 3090,0.00077502,-0.00068081,-0.00049053,-0.00703563,-0.00999526,-0.013 62031,-0.00274693,-0.00110470,0.00017289,-0.05802242,-0.02936288,-0.11 080464,-0.32585236,0.00393837,-0.00298944,-0.00343428,-0.00033943,-0.0 0004756,-0.00000168,-0.00000330,0.00002091,0.00005330,-0.00100791,-0.0 0019302,-0.00063794,-0.00103182,0.00067454,0.00051351,0.00061441,-0.00 096551,-0.00165889,-0.00048087,0.00002864,-0.00046972,0.02797570,0.112 14082,-0.05145210,-0.33201554,-0.49187330,-0.00080616,0.00396727,0.007 25891,0.00021356,-0.00034404,-0.00010281,-0.00000802,-0.00001544,0.000 01136,-0.00102576,0.00115713,-0.00014887,0.00030581,-0.00025078,-0.000 46614,0.00670468,0.00579386,0.00686111,0.00088805,0.00060427,-0.000465 67,0.04519718,0.31798743,0.48096718,-0.01928107,0.01511786,-0.01541867 ,0.00067002,-0.00315305,0.00101161,-0.00030265,0.00026531,0.00000759,0 .00009637,0.00007343,-0.00011904,-0.00017166,0.00013402,-0.00013601,-0 .00045874,-0.00069115,0.00108434,0.00211704,0.00345728,-0.00251821,-0. 00016061,0.00009845,0.00007263,0.00064053,-0.00030226,-0.00001726,0.01 685077,0.01682589,0.09040070,-0.12115778,-0.00164170,0.00026433,0.0006 1147,-0.00035802,0.00014320,-0.00006664,0.00006904,-0.00006699,-0.0000 3459,0.00031201,-0.00005890,0.00031053,0.00150693,-0.00040148,-0.00072 461,-0.00277606,-0.00189538,0.00016642,0.00007906,0.00021618,0.0001938 3,0.00098273,0.00213526,0.00311585,-0.01499989,-0.09073691,-0.02036008 ,-0.13351301,0.09478399,-0.00063250,0.00013081,-0.00160512,-0.00012149 ,-0.00005547,-0.00010106,-0.00010040,0.00003713,0.00000245,0.00031603, -0.00038003,0.00042273,0.00004081,0.00033576,-0.00027121,0.00324431,0. 00294982,-0.00110924,0.00014592,-0.00059117,-0.00003580,0.00143439,0.0 1350064,-0.00204176,0.01603301,0.11758553,-0.09004500,-0.00213742,-0.0 0346378,-0.01213716,-0.01832205,0.00203155,0.00591635,0.00373832,0.000 05017,-0.00026677,-0.00344000,-0.00055758,0.00204519,0.00005661,0.0002 9999,-0.00202632,0.00068152,0.00141980,0.00012778,-0.00020708,0.000354 90,0.00144071,0.00007848,-0.00047469,-0.00031046,0.00075963,0.00016609 ,-0.00016367,-0.00021546,-0.00028639,0.00009663,0.00028106,0.00062721, 0.00017625,0.00008341,-0.00011185,-0.00047305,-0.00009915,-0.00012176, 0.00011509,0.00024751,0.00020534,0.00017291,-0.00001811,-0.00003135,-0 .00033496,-0.00003215,0.00005756,0.00005802,0.00003641,-0.00008825,-0. 00004396,0.00009906,-0.00001639,0.00004336,-0.00012479,0.00004075,-0.0 0001923,-0.00005783,-0.00007817,0.00000321,0.00007018,0.00003140,0.000 05536,-0.00007965,0.00001261,-0.00001238,-0.00002349,-0.00001514,-0.00 007122,-0.00000572,0.00004450,-0.00001954,0.00000423,-0.00009597,0.000 09786,0.00001270,0.00007308,-0.00008786,-0.00072618,-0.00136315,-0.000 96988,0.00108091,0.00055790,0.00049143,0.00002055,0.00002514,-0.000031 81,0.00002007,-0.00002308,-0.00000284,-0.00121505,-0.00019476,0.000155 33,0.00010510,0.00004444,0.00008017,-0.00136976,0.00005419,0.00004343, 0.00005691,-0.00001314,-0.00000410,0.00000241,0.00035943,-0.00023408,- 0.00095657,-0.00075871,-0.00046153,0.00001581,-0.00071834,-0.00100777, 0.00016231,-0.00005925,-0.00002022,-0.00000283,-0.00002288,0.00000262, 0.00012402,0.00113716,0.00124164,-0.00028713,-0.00007410,0.00010851,0. 00027155,-0.00005258,-0.00003831,-0.00007515,-0.00005199,0.00000840,-0 .00001087,-0.00000832,0.00000914,0.00003686,0.00004165,-0.00005547,-0. 00015313,0.00010755,0.00002395,0.00008291,-0.00010055,0.00020508,0.000 09553,0.00001797,0.00004653,-0.00006375,0.00003646,-0.00000828,0.00001 054,-0.00006142,-0.00012317,-0.00009957,0.00012197,-0.00011916,0.00007 764,-0.00024478,-0.00018358,-0.00001839,0.00011215,-0.00010983,-0.0000 2457,0.00001601,-0.00002399,0.00000283,-0.00000938,0.00001668,-0.00007 169,-0.00006095,-0.00006765,-0.00007728,0.00004493,0.00009033,-0.02104 543,-0.00851156,0.00275952,-0.00135638,0.00141311,-0.00055059,-0.00045 093,-0.00035439,0.00010459,-0.00003642,0.00000205,0.00003938,0.0003882 9,-0.00019898,0.00033112,0.00000419,-0.00014560,0.00006027,0.20760776, -0.00034532,0.01175867,0.00403198,-0.00173318,-0.00090389,-0.00218038, 0.00003043,-0.00002588,-0.00009671,-0.00005231,-0.00000284,0.00008724, 0.00163345,-0.00051651,0.00060933,0.00036365,-0.00004779,0.00025878,-0 .16518582,-0.05955091,0.03053925,0.01747416,0.01564755,0.00088196,0.00 052063,-0.00011068,0.00099092,-0.00036156,-0.00018064,-0.00005463,0.00 007656,0.00009302,0.00074235,-0.00026332,0.00021672,-0.00023554,0.0000 7698,0.00030141,-0.38117667,-0.80362065,-1.61142507,0.01644764,0.01438 874,0.02019283,-0.00094294,-0.00182937,-0.00047692,-0.00015227,0.00013 589,-0.00026529,0.00003041,0.00002807,-0.00001322,0.00059166,-0.000227 49,0.00029131,0.00017376,0.00004701,0.00011851,-0.18662834,0.16155677, 0.34424683,0.17118092,0.00261046,-0.00349327,0.00619693,0.00059325,0.0 0006825,0.00086755,0.00023304,0.00014172,0.00012874,0.00007423,-0.0000 0558,-0.00007140,-0.00079404,0.00049286,0.00011465,-0.00027108,0.00011 347,-0.00021164,0.17593224,0.04943193,0.78510752,-0.17544990,-0.047036 85,-0.01317942,-0.01010411,-0.01260882,-0.00038475,-0.00089847,0.00022 442,-0.00056519,0.00034134,0.00023264,0.00002181,-0.00006864,-0.000075 99,-0.00057703,0.00052682,0.00016375,0.00029057,-0.00016085,-0.0001212 6,0.38238931,0.80284605,1.59995627,-0.36360249,-0.79173828,-1.59149280 ,0.00198574,-0.00264463,-0.00258405,0.00000665,-0.00004868,0.00013491, -0.00012581,0.00002455,-0.00000544,0.00001002,0.00000083,-0.00000240,- 0.00011746,0.00007432,0.00011007,0.00003128,-0.00002023,-0.00012359,0. 00175831,0.00204127,0.00326152,0.00091353,-0.00032603,-0.00316039,-0.0 0454383,-0.00062526,-0.00179229,-0.00931432,0.00025287,0.00067470,0.00 075423,0.00009147,-0.00013532,-0.00002610,-0.00002116,-0.00000247,-0.0 0000534,-0.00043970,0.00009641,-0.00028663,-0.00005335,-0.00000381,0.0 0005190,-0.00082955,-0.00036868,0.00057635,0.00133714,0.00069315,-0.00 042654,0.00072687,0.00101298,0.00147712,-0.00676840,-0.01000103,-0.000 37615,0.00000493,-0.00037702,-0.00008254,-0.00010774,-0.00004705,-0.00 000163,0.00001541,0.00002328,0.00021808,-0.00012989,-0.00002303,0.0000 0649,-0.00001815,0.00002931,-0.00317147,-0.00298355,-0.00256325,-0.000 11082,0.00089689,0.00190026,0.00186134,0.00903025,0.01101130,0.0019781 3,0.00203544,-0.00066566,-0.00015415,0.00013937,0.00017267,0.00006189, 0.00000821,0.00001593,0.00000826,-0.00000614,-0.00001778,-0.00007964,0 .00006032,-0.00001978,0.00000864,-0.00000316,0.00005628,-0.00024104,0. 00169108,0.00080400,-0.00161437,-0.00260217,-0.00123240,0.00008158,-0. 00043933,0.00017959,-0.00004929,0.00271433,0.00336218,-0.00341398,0.00 004396,-0.00032264,-0.00009545,-0.00003804,0.00007433,0.00002832,0.000 01038,-0.00000371,-0.00002993,0.00010548,0.00000966,0.00008424,-0.0000 1584,-0.00008683,0.00004300,-0.00212150,0.00022591,0.00041333,0.000013 14,-0.00040567,-0.00031731,0.00017173,-0.00017465,0.00006025,-0.000883 63,-0.00267857,-0.00019484,-0.00291261,0.00151941,0.00011359,0.0003177 5,-0.00034098,0.00000709,-0.00006593,-0.00001163,-0.00003567,0.0000031 6,0.00002114,0.00007738,-0.00000448,-0.00004452,-0.00001650,0.00003142 ,0.00006859,-0.00078548,0.00104791,-0.00193533,-0.00038075,-0.00129096 ,0.00182153,0.00050803,-0.00035379,0.00004724,0.00070714,0.00322753,-0 .00114545,-0.01162288,-0.00906369,-0.01250405,-0.00128155,0.00000725,- 0.02152900,-0.00096705,0.00080078,0.00025583,-0.00242186,0.00080513,0. 00060074,0.00005002,-0.00204639,-0.00274760,0.00008754,0.00001533,0.00 107767,-0.00043020,0.00021408,-0.00538630,0.00010072,0.00100067,-0.000 11074,0.00388459,0.00115595,0.00068233,-0.00244754,0.00001559,-0.00018 834,-0.00006212,0.00152849,0.00035497,0.00016021,-0.00130199,-0.001507 93,-0.00003683,-0.00005506,0.00012423,0.00049108,0.00017895,-0.0004007 0,-0.00029875,0.00371609,-0.00376288,-0.00002246,-0.00000562,-0.000066 63,0.00005397,0.00035029,-0.00039819,-0.00148669,-0.00086152,-0.000033 79,0.00133066,0.00001886,-0.00003262,0.00004737,0.00007082,0.00013967, -0.00018160,-0.00059874,0.00108400,-0.00384045,0.00048575,-0.00120847, 0.00003355,0.00006816,0.00007498,-0.00011994,-0.00013467,-0.00004698,- 0.00030464,-0.00391026,0.00430818,0.00040053,0.00401025,-0.00424548,0. 00000921,-0.00009596,-0.00044242,-0.00084112,-0.00033518,0.00045217,0. 00018046,0.00025814,0.00030093,-0.00001142,-0.00002697,0.00000546,0.00 099254,0.00018102,0.00011566,0.00030343,-0.00029359,0.00058764,0.00232 552,0.00010678,0.00005877,0.00009277,-0.00000208,0.00000028,0.00001262 ,0.00014447,-0.00058503,0.00003865,0.00008680,-0.00008995,0.00063119,0 .00219630,0.00308964,0.00011956,0.00012560,-0.00008381,-0.00000115,-0. 00001250,-0.00000245,-0.00056833,-0.00246923,-0.00317206,-0.00006167,- 0.00016777,0.00034971,-0.00069484,-0.00007187,-0.00067752,0.00007155,0 .00023968,-0.00027532,0.00011520,0.00005453,-0.00001579,-0.00004709,-0 .00004536,-0.00002828,0.00091809,0.00012422,0.00019569,-0.00027292,0.0 0004869,0.00131894,-0.00247403,0.00000833,0.00007890,-0.00009608,0.000 03973,0.00002198,0.00000509,-0.00006889,-0.00004602,0.00006237,-0.0001 7563,-0.00143445,-0.00003330,-0.00001817,-0.00010978,-0.00074570,-0.00 238511,0.00227790,-0.00011621,-0.00011978,-0.00002792,-0.00001503,0.00 002103,-0.00006267,-0.00001548,-0.00008924,0.00022947,0.00083672,0.002 55396,-0.00231677,0.01752181,0.00835831,0.00003248,0.00111313,0.000726 23,0.00016838,0.00019299,-0.00010228,-0.00005647,-0.00003136,-0.000026 30,-0.00000454,-0.00032293,-0.00005430,-0.00013430,-0.00033514,-0.0000 1122,0.00008600,-0.01411939,0.00854530,0.00408340,0.00048714,-0.000218 92,-0.00052850,0.00010433,-0.00035367,0.00011693,-0.00003889,-0.000006 09,-0.00000187,-0.00000557,0.00007563,-0.00005527,-0.00004148,0.000155 41,-0.00011439,0.00003045,-0.01000368,-0.00435503,0.00080569,0.0006002 8,-0.00175424,-0.00007828,-0.00002994,-0.00030932,0.00008388,0.0000717 3,-0.00020625,0.00007071,-0.00001805,-0.00003442,0.00015650,-0.0001649 5,0.00004659,-0.00010639,0.00018620,0.00004555,-0.00952547,-0.01723121 ,-0.02603053,0.00109689,0.00125902,0.00149739,-0.00007824,-0.00006217, 0.00014559,-0.00004199,0.00001275,-0.00008565,0.00001260,0.00000259,0. 00000265,0.00000526,-0.00002608,-0.00003999,0.00000298,0.00004523,0.00 000488,-0.00640680,-0.00121527,0.00832923,0.00522871,0.00059685,0.0002 4866,0.00084080,-0.00001657,-0.00012890,-0.00014118,-0.00004057,0.0000 0090,0.00002362,0.00000227,0.00000711,-0.00000199,0.00005742,-0.000033 42,0.00004432,-0.00000315,0.00000706,-0.00000711,-0.00049789,-0.000275 06,0.01626674,-0.00017759,0.00013323,0.00050045,0.00064231,-0.00029381 ,0.00002005,-0.00008645,-0.00001596,-0.00003463,-0.00000022,-0.0000192 8,0.00000060,0.00000179,0.00000395,-0.00000035,0.00004420,0.00005534,0 .00001076,0.00000044,0.00003387,0.00934177,0.01647981,0.02965330,-0.00 981400,-0.01705936,-0.02914889,-0.00316782,-0.00141162,0.00178356,-0.0 0004160,-0.00016068,-0.00063440,-0.00018964,0.00009033,0.00003215,0.00 000688,-0.00000571,-0.00000029,0.00011191,-0.00010662,0.00003711,-0.00 008673,0.00009342,0.00005668,0.00116826,0.00127153,0.00163976,0.000188 87,0.00017327,0.00006471,0.00220691,-0.00097141,0.00160546,0.00934138, 0.00008584,0.00019336,0.00026788,0.00003936,-0.00001414,-0.00008248,0. 00001179,0.00000702,-0.00002011,-0.00007194,0.00000314,-0.00000445,0.0 0009008,-0.00002249,-0.00000033,0.00064401,0.00041805,0.00090898,0.000 13076,0.00004640,0.00002031,0.00027687,-0.00176978,0.00227803,0.009191 58,0.01353068,0.00005450,-0.00013405,-0.00015335,0.00000225,-0.0000370 2,0.00000650,0.00000881,-0.00000205,0.00000341,0.00004996,-0.00005067, -0.00004992,-0.00004872,0.00000258,-0.00002091,0.00074466,0.00062191,- 0.00049958,-0.00000896,0.00001245,-0.00022943,-0.00302091,-0.00983598, -0.01358903,-0.00288674,-0.00067411,-0.00201763,-0.00000698,-0.0003613 0,0.00060430,-0.00026449,0.00012080,-0.00003736,0.00003262,0.00002515, 0.00000300,-0.00007681,0.00009576,-0.00005446,0.00011766,-0.00010389,- 0.00005856,0.00121942,0.00174976,-0.00137563,-0.00000830,-0.00009405,- 0.00008936,-0.00019705,-0.00023535,-0.00005961,0.00207066,-0.00025188, 0.00587540,-0.01074234,0.00004085,0.00020966,-0.00029054,-0.00001611,0 .00001590,0.00010153,-0.00001452,-0.00001709,-0.00002351,0.00006328,-0 .00004575,0.00001227,-0.00007592,-0.00000522,0.00001429,0.00096711,0.0 0071173,-0.00058978,0.00003077,-0.00000599,-0.00004283,-0.00022080,-0. 00046703,0.00023125,-0.00052277,-0.00627161,-0.00239225,-0.01053847,0. 00896922,-0.00007854,0.00013087,-0.00013261,-0.00002305,0.00005577,0.0 0006189,0.00003414,-0.00002579,0.00000148,0.00006157,-0.00000444,-0.00 002286,-0.00004517,0.00003240,-0.00004877,-0.00065251,-0.00040650,-0.0 0091112,-0.00003113,0.00002170,-0.00003909,0.00004163,-0.00059521,0.00 100162,0.00308531,0.01132967,-0.00887976,-0.00058491,0.00007907,-0.002 43788,-0.00009019,0.00012562,-0.00550933,0.00083975,-0.00064024,-0.000 27555,-0.00050881,-0.00140105,0.00136531,-0.00027250,-0.00023351,-0.00 138910,-0.00048871,-0.00078504,0.00126940,-0.00119693,0.00667942,-0.00 883109,0.00083511,0.00115634,-0.00004574,0.00026279,-0.00518100,0.0082 7270,0.04444210,-0.00126899,0.00005066,-0.00006620,0.00193537,-0.00088 433,-0.00215244,-0.02427056,-0.02283715,0.00068977,0.00101071,-0.00147 711,0.00212754,-0.00743692,0.00863045,-0.02543217,0.19143498,-0.201511 60,-0.00252379,-0.00163220,0.00021090,-0.00000620,0.00602861,-0.007682 68,-0.04366017,0.02262120,0.02421155,0.04491698,0.00154179,-0.00053170 ,0.00049056,-0.00205773,-0.00142702,-0.00261497,0.02881527,0.02433046, -0.18390426,-0.02764307,-0.02290228,-0.00026989,-0.00002613,0.00120631 ,0.00082349,0.00304399,-0.00323612,0.01632953,-0.18889014,0.19414646,- 0.01746148,0.18548936,-0.19212325,-0.00000257,-0.00017957,0.00005786,- 0.00059760,0.00077674,-0.00036165,0.00109642,0.00048770,0.00174479,-0. 00092835,-0.00130732,-0.00080790,0.00018644,-0.00011670,-0.00006900,0. 00017084,-0.00071077,0.00117838,0.00134457,0.00110894,-0.00069811,0.00 021703,-0.00035452,0.00042516,-0.00015095,0.00038220,-0.00089312,0.000 24335,0.00004718,0.00008509,-0.00062014,0.00082322,0.00063421,0.000186 85,0.00030925,-0.00038750,0.00056867,0.00018712,0.00029774,-0.00046005 ,-0.00154980,-0.00047621,-0.00015760,-0.00006841,0.00010696,0.00115028 ,0.00055558,0.00064106,-0.00370908,-0.00028260,-0.00328826,0.00207037, 0.00034641,0.00156831,0.00031238,-0.00017238,0.00021993,0.00035576,0.0 0000245,0.00028447,-0.00009249,0.00167198,0.00128640,-0.00295743,-0.00 147796,0.00010423,-0.00088924,0.00069299,0.00001194,0.00036986,-0.0002 2088,-0.00007548,0.00008982,-0.00042394,-0.00150599,0.00018219,-0.0000 0427,-0.00014340,-0.00096117,-0.00343711,0.00167232,-0.00007385,-0.000 01881,0.00027406,0.00036295,0.00011509,0.00025686,-0.00023599,-0.00002 193,-0.00017134,0.00074307,0.00342600,-0.00196752,0.00168156,0.0006918 2,-0.00025708,-0.00067101,0.00035383,0.00014588,0.00076286,0.00006255, 0.00008788,-0.00012520,0.00020772,0.00005555,-0.00002065,-0.00011153,- 0.00009560,-0.00007055,0.00001260,0.00003117,0.00001287,0.00097528,-0. 00022936,0.00034453,-0.00020968,-0.00019778,0.00020461,0.00002930,-0.0 0007843,-0.00018685,0.00018630,0.00025898,-0.00001514,0.00004332,-0.00 001006,0.00000202,0.00009586,-0.00001276,-0.00001890,-0.00444063,0.003 57014,-0.00002823,0.00018910,0.00055385,-0.00019162,0.00029473,-0.0000 5479,0.00034941,-0.00011778,0.00027272,0.00015219,-0.00002132,-0.00028 738,0.00005132,0.00001088,0.00001711,-0.00000196,-0.00000889,0.0000588 3,-0.00362266,-0.01140502,-0.01981925,-0.00021817,-0.00013386,0.000294 99,-0.00002586,0.00006012,-0.00001040,0.00014093,-0.00015640,0.0000665 5,-0.00002284,0.00011992,-0.00005795,0.00000981,-0.00000929,0.00001321 ,0.00002765,0.00001636,0.00002010,-0.00160122,0.00308438,0.00340109,0. 00175159,-0.00017965,0.00015691,-0.00005349,0.00004711,-0.00001793,-0. 00000137,0.00001356,-0.00004231,0.00005976,0.00001590,-0.00002645,-0.0 0005251,-0.00000585,0.00003106,0.00000122,-0.00000459,-0.00001327,-0.0 0001577,0.00311581,-0.00338851,0.01122480,-0.00294304,0.00329876,-0.00 012683,-0.00009470,-0.00021742,0.00005932,-0.00000913,-0.00002998,-0.0 0006979,0.00001353,0.00000945,0.00004434,-0.00001783,-0.00004793,0.000 00444,0.00001154,0.00000996,0.00000742,0.00000610,0.00000521,0.0038029 2,0.01127651,0.01954509,-0.00366833,-0.01113897,-0.01926931,-0.0002646 0,0.00011327,0.00036327,0.00013356,-0.00003365,-0.00000230,-0.00034935 ,0.00031478,-0.00017986,0.00028613,-0.00027718,0.00020872,-0.00000498, 0.00001459,-0.00001599,-0.00000324,-0.00006322,-0.00000979,-0.00001191 ,-0.00004080,0.00008363,-0.00002371,0.00000457,-0.00008120,0.00016870, -0.00008776,0.00020131,0.00160817,0.00004697,0.00020069,0.00034888,0.0 0015363,-0.00017317,-0.00017277,0.00002115,0.00014849,0.00004802,0.000 02833,0.00004840,0.00005189,0.00000085,0.00000524,0.00002911,-0.000102 08,-0.00004171,-0.00008304,-0.00002919,0.00002005,-0.00004967,-0.00008 173,-0.00025669,0.00008458,0.00168132,0.00245702,0.00020397,0.00016984 ,0.00014320,0.00016947,-0.00045956,-0.00000982,-0.00005163,0.00025845, -0.00014262,-0.00000952,0.00005437,-0.00000890,0.00002836,-0.00002102, 0.00001704,-0.00012330,-0.00013796,-0.00021036,-0.00004996,-0.00002518 ,-0.00003211,-0.00018883,-0.00152709,-0.00240467,0.00039521,0.00061377 ,-0.00036542,-0.00057691,-0.00092568,0.00068302,0.00017852,0.00055695, -0.00002779,-0.00000693,0.00025421,-0.00038839,-0.00005089,-0.00003055 ,-0.00004025,0.00002403,-0.00021039,-0.00005867,0.00004323,0.00027668, -0.00019315,-0.00003816,-0.00006381,0.00002771,0.00006940,0.00004982,- 0.00006313,-0.00003749,0.00045555,0.00120927,-0.00225504,0.00015050,-0 .00011462,-0.00006622,-0.00034753,0.00022819,-0.00013244,0.00006364,-0 .00028758,0.00018365,-0.00000467,0.00006277,0.00003807,-0.00004679,-0. 00008479,-0.00005341,0.00020991,0.00012950,-0.00008345,-0.00000900,-0. 00001830,0.00000262,0.00004937,-0.00015263,0.00000683,-0.00052100,-0.0 0097180,-0.00019603,-0.00214380,0.00177560,0.00003109,0.00014446,-0.00 019761,0.00031359,-0.00005283,0.00005282,-0.00035481,0.00001782,-0.000 07007,0.00001669,-0.00008655,-0.00000017,-0.00002489,0.00007728,-0.000 00207,-0.00002476,-0.00006379,-0.00007582,-0.00000929,0.00000152,0.000 02704,-0.00017765,-0.00025349,0.00019123,0.00042607,0.00235939,-0.0017 0094,-0.01068968,-0.00867341,-0.00457640,-0.00339779,-0.00373498,-0.00 709990,0.00078407,0.00005559,0.00014317,-0.00573792,0.00020595,0.00138 559,0.00050627,-0.00154936,-0.00099618,0.00008438,0.00035409,0.0009230 2,-0.00104854,-0.00030529,-0.00199606,-0.00040664,0.00053353,0.0002130 3,0.00527981,0.00140543,0.00192936,-0.00264278,-0.00065496,-0.00027447 ,-0.00024233,0.00231480,-0.00052309,-0.00002678,-0.00264321,-0.0001412 3,-0.00000782,-0.00008415,-0.00030201,0.00113569,-0.00049691,0.0010018 4,-0.00322037,0.01386002,-0.01410953,-0.00015301,0.00005987,-0.0000186 1,-0.00039223,0.00017668,-0.00093962,-0.00121392,0.00005992,0.00206715 ,0.00172604,-0.00000328,-0.00004687,0.00004310,-0.00033798,0.00027349, -0.00007764,0.00055447,0.00051223,-0.01331423,-0.00027608,-0.00079726, -0.00000301,0.00004225,0.00004380,-0.00002314,0.00037074,-0.00048817,0 .00109799,-0.01366260,0.01319430,-0.00116982,0.01324745,-0.01280499,-0 .00021971,-0.00032682,-0.00032036,0.00002694,-0.00003560,0.00021896,0. 00006291,0.00043643,0.00044625,-0.00012229,-0.00009983,-0.00009812,0.0 0034777,0.00015214,-0.00007385,0.00006963,-0.00014165,0.00039656,0.000 56928,0.00047778,0.00010047,0.00018032,-0.00010200,0.00002696,-0.00002 511,-0.00019516,-0.00048125,0.00000231,-0.00019380,-0.00003956,0.00027 353,0.00059932,0.00069197,0.00006971,0.00014442,0.00000411,0.00004900, 0.00000839,0.00000538,-0.00044391,-0.00078608,-0.00070827,-0.00013058, -0.00013585,0.00003574,0.00020878,0.00018267,0.00011928,-0.00033161,0. 00007164,-0.00049177,0.00022526,0.00010448,0.00018770,0.00005443,-0.00 008229,0.00005963,0.00018392,0.00013641,0.00011478,-0.00003270,0.00027 820,0.00010722,-0.00018421,-0.00017518,0.00014293,-0.00017637,0.000115 49,0.00000583,0.00005126,-0.00004417,-0.00004347,0.00003341,-0.0002508 8,-0.00026450,-0.00002717,-0.00001547,0.00003224,-0.00005267,-0.000289 01,0.00008884,-0.00006071,-0.00003211,0.00004038,0.00003299,0.00002705 ,0.00000552,-0.00007073,-0.00002089,-0.00005147,0.00013532,0.00032217, -0.00009446,0.00928842,0.00549903,0.00017191,0.00061259,0.00075277,0.0 0005140,0.00006379,-0.00012567,-0.00009034,-0.00002079,0.00003849,0.00 004729,-0.00033984,-0.00006655,-0.00018436,-0.00028463,-0.00004579,0.0 0007182,0.01005948,0.00697564,0.00205241,0.00064540,-0.00113617,-0.000 78921,-0.00005906,-0.00017095,0.00027772,-0.00002728,0.00000005,0.0000 1484,-0.00000375,0.00047851,-0.00011699,0.00004774,0.00024741,-0.00011 289,0.00002366,-0.03461810,0.01009751,0.00280699,0.00284540,0.00264792 ,-0.00059271,-0.00020822,-0.00039581,-0.00000232,0.00001851,0.00014940 ,-0.00003152,0.00000922,0.00000133,0.00027587,-0.00000266,0.00000363,- 0.00003659,0.00002394,0.00004415,-0.02381064,-0.06721607,-0.12341202,0 .00224311,0.00281708,0.00313482,-0.00050122,-0.00053545,-0.00023279,-0 .00002984,0.00005099,0.00000224,0.00000004,0.00002010,0.00000100,0.000 12706,-0.00004024,0.00014790,0.00004099,0.00001900,-0.00003244,-0.0196 8818,0.02606281,0.02058126,0.01774201,0.00122832,-0.00084300,0.0018238 5,0.00054318,-0.00012972,-0.00022916,0.00004345,0.00002168,0.00008242, 0.00001519,0.00000002,-0.00001003,-0.00018987,0.00017656,0.00012311,-0 .00009483,0.00004424,0.00000147,0.02737460,-0.01169085,0.06404735,-0.0 2853709,0.01240608,-0.00050993,-0.00060036,-0.00066001,0.00028935,-0.0 0016584,0.00010687,-0.00003689,0.00004002,-0.00000133,0.00001029,0.000 00745,-0.00000495,-0.00004665,0.00003175,0.00009346,-0.00002976,-0.000 01778,-0.00006206,0.02414937,0.06668059,0.12078630,-0.02346434,-0.0657 4623,-0.12008746,-0.00046217,0.00004373,-0.00034757,-0.00010820,-0.000 28935,-0.00038613,-0.00054582,0.00028629,0.00024293,0.00000280,-0.0000 2438,-0.00000830,0.00008097,-0.00000533,0.00003340,-0.00002737,-0.0000 0533,-0.00000479,0.00004655,0.00106024,0.00160731,0.00022203,0.0000864 1,-0.00038353,0.00064098,0.00053621,0.00118288,0.00171984,0.00002628,0 .00016718,0.00027439,0.00004345,-0.00012716,-0.00001734,-0.00004784,0. 00003604,0.00000485,-0.00005798,0.00001699,-0.00000447,-0.00000530,-0. 00001193,0.00000548,0.00058257,0.00006351,0.00077396,0.00014224,0.0000 4498,-0.00020507,-0.00106302,-0.00116243,0.00085603,0.00225769,0.00333 638,-0.00004489,-0.00001995,0.00001056,-0.00008448,-0.00004861,0.00002 501,-0.00001941,0.00003690,0.00002772,0.00002629,0.00000632,-0.0000058 2,0.00000989,-0.00001319,0.00000606,-0.00006337,0.00001715,0.00029345, -0.00007236,-0.00001564,-0.00018800,-0.00072006,-0.00231914,-0.0033927 6,-0.00025380,0.00012724,0.00038565,-0.00017261,-0.00031373,0.00020370 ,-0.00023592,0.00020377,-0.00008396,-0.00005190,0.00002402,-0.00003160 ,-0.00001824,0.00000330,-0.00000721,0.00006080,-0.00002775,0.00000838, 0.00026262,0.00110055,-0.00079765,-0.00015601,-0.00046937,0.00002209,0 .00015023,-0.00015662,0.00011237,0.00041483,0.00009697,0.00107893,-0.0 0079807,-0.00005290,0.00010815,-0.00031563,-0.00006877,0.00001093,-0.0 0000648,-0.00000128,-0.00002527,-0.00001505,0.00003449,-0.00000197,0.0 0002795,-0.00003704,0.00001779,-0.00002233,0.00060864,0.00020394,-0.00 029143,0.00000055,-0.00002998,-0.00002452,-0.00008926,-0.00021006,0.00 009848,-0.00049140,-0.00115246,0.00019601,-0.00087066,0.00111812,-0.00 007979,0.00000888,0.00005694,0.00009468,-0.00005054,-0.00000213,0.0000 1955,0.00001231,0.00002007,0.00001239,-0.00002255,0.00000659,0.0000105 7,-0.00000653,-0.00000920,-0.00034309,-0.00010837,-0.00011836,-0.00006 530,-0.00007714,0.00001718,-0.00003326,-0.00023249,-0.00011260,0.00018 823,0.00134709,-0.00097661,0.00294580,-0.00670723,0.00497181,-0.001991 98,-0.01357441,-0.02614980,-0.00084989,-0.00225257,0.00153296,0.001097 47,0.00093650,0.00155633,0.00111242,0.00162251,-0.00331350,0.00151170, 0.00022440,0.00218163,0.00045823,0.00076500,-0.00807071,-0.00039119,0. 00042293,-0.00008765,0.00021560,-0.00066978,0.00070357,0.00088027,-0.0 0014834,0.00023981,0.00002489,-0.00034191,-0.00028774,-0.00017553,-0.0 0040718,-0.00042419,-0.00002226,-0.00011027,-0.00011831,0.00037889,-0. 00023007,0.00101555,-0.00095071,0.00559017,-0.00578664,-0.00002166,0.0 0004763,-0.00008914,-0.00026873,0.00020462,-0.00043309,-0.00084957,0.0 0038437,0.00075078,0.00109091,-0.00004048,-0.00002293,-0.00005565,-0.0 0003022,0.00005840,-0.00013903,0.00049544,0.00061031,-0.00538227,-0.00 049362,-0.00065130,0.00008270,0.00001600,-0.00000283,-0.00005335,0.000 09339,-0.00015401,0.00050139,-0.00549519,0.00534365,-0.00048457,0.0054 3154,-0.00524050,-0.00091601,-0.00060393,-0.00100544,0.00018198,0.0000 6636,0.00084170,0.00016064,0.00020749,0.00033829,-0.00010356,-0.000119 39,-0.00010201,-0.00059639,0.00045792,-0.00050072,0.00024869,-0.000268 31,0.00065117,0.00275717,0.00017701,0.00003950,0.00000422,-0.00005208, 0.00002714,-0.00000669,0.00048394,-0.00029371,-0.00024389,-0.00046150, -0.00031635,0.00022302,0.00259003,0.00317039,0.00007091,0.00002698,-0. 00013996,0.00009998,0.00003191,0.00001595,-0.00052225,-0.00281065,-0.0 0276182,-0.00011094,-0.00014669,-0.00001617,-0.00036236,0.00078048,-0. 00043485,-0.00012589,-0.00001988,-0.00019659,0.00011781,0.00004376,0.0 0008921,-0.00001220,-0.00001301,0.00010514,0.00059806,0.00033641,0.000 29715,-0.00010673,0.00053663,0.00136361,-0.00297892,-0.00012930,-0.000 02071,0.00008491,-0.00004102,-0.00001026,0.00000320,-0.00010513,-0.000 14347,0.00015716,-0.00074977,-0.00126813,-0.00026538,-0.00012702,-0.00 010141,-0.00010582,-0.00302382,0.00231261,-0.00007586,0.00006015,-0.00 011716,0.00010107,0.00002892,-0.00002421,-0.00005860,-0.00006173,0.000 14918,0.00054379,0.00285433,-0.00217282,-0.00435022,0.00172498,-0.0142 5391,0.00358898,-0.00019771,-0.00254902,0.00083466,-0.00004564,0.00000 027,-0.00000010,0.00008930,-0.00000771,0.00043672,-0.00035633,-0.00024 404,-0.00065560,0.00036781,-0.00001572,0.12192526,0.00901366,-0.011602 47,0.00673265,-0.00126467,-0.00061022,0.00141254,-0.00054031,-0.000126 33,-0.00036150,-0.00014987,-0.00004385,0.00007704,0.00120295,-0.000075 58,0.00024695,0.00092653,-0.00073645,0.00055530,-0.19690745,0.15472664 ,0.00509296,0.01916578,0.03165031,-0.00324426,-0.00056550,-0.00201696, -0.00034295,-0.00002189,0.00009694,0.00006400,-0.00006397,-0.00004454, 0.00049344,-0.00007240,-0.00009037,0.00021039,0.00000093,-0.00000472,- 0.15838868,-0.55262496,-0.99318412,0.00118565,0.00446407,0.01816469,-0 .00351005,-0.00228688,0.00011417,-0.00048680,0.00020892,-0.00036589,0. 00005980,0.00003902,0.00000758,0.00089662,-0.00041632,0.00048171,0.000 54007,-0.00018319,-0.00011210,-0.11941405,0.18749410,0.15230367,0.1209 6490,-0.00746641,0.00128397,0.00461919,0.00256531,-0.00009796,-0.00148 501,0.00074442,-0.00003648,0.00044337,0.00008985,0.00003556,-0.0000889 2,-0.00100035,0.00040589,0.00024927,-0.00073854,0.00042996,-0.00022768 ,0.19838479,-0.14180795,0.53252702,-0.18977002,0.14013440,-0.00879995, -0.01070110,-0.01334153,0.00176039,-0.00083594,0.00156571,0.00011329,0 .00011033,-0.00029942,0.00002778,0.00008179,0.00001237,-0.00008712,0.0 0003000,-0.00006812,-0.00023394,0.00015403,-0.00012058,0.17974477,0.54 876894,0.96104530,-0.16913431,-0.53586418,-0.94790640,0.00168304,0.000 98354,-0.00258017,-0.00001994,-0.00000028,-0.00006840,-0.00006961,0.00 002668,0.00011559,-0.00002167,0.00001672,0.00001472,-0.00007844,0.0000 3249,0.00008567,0.00006543,-0.00004752,-0.00006884,-0.00232090,-0.0020 7015,0.00832791,0.00150731,0.00110181,-0.00549161,-0.00135370,0.003792 37,0.00189212,0.00345242,0.00001822,0.00049757,0.00018396,0.00009973,- 0.00010755,-0.00000124,-0.00000617,0.00001958,-0.00001785,-0.00021867, -0.00012435,-0.00017158,-0.00010385,0.00006685,0.00000301,-0.00444944, -0.00031498,0.00258406,0.00087594,-0.00005736,-0.00254254,0.00042184,- 0.00154748,0.00396849,0.00608125,0.00551054,-0.00040008,0.00016342,-0. 00019726,-0.00003369,-0.00011410,0.00002631,-0.00003851,0.00006664,0.0 0005472,0.00005509,-0.00002074,-0.00001212,-0.00002577,-0.00008605,0.0 0007001,-0.00307282,-0.00273189,0.00272347,-0.00080803,0.00012391,-0.0 0164905,-0.00000426,-0.00345984,-0.00549817,0.00082543,0.00206730,0.00 032682,-0.00007305,-0.00045583,-0.00014401,-0.00016813,0.00013548,-0.0 0004838,-0.00000322,-0.00000052,-0.00004797,0.00003065,-0.00004530,-0. 00005626,-0.00005437,0.00001509,0.00005745,-0.00004475,0.00229520,-0.0 0451649,-0.00174346,-0.00391084,0.00210071,0.00060849,-0.00042996,0.00 035959,0.00062241,-0.00017439,0.00188495,-0.00245347,-0.00058498,0.000 18234,-0.00056458,-0.00019297,0.00011340,-0.00003731,0.00001630,-0.000 02264,-0.00001251,0.00008675,0.00001415,0.00014142,0.00002098,0.000021 46,-0.00006146,0.00138969,0.00059119,-0.00092908,-0.00042563,-0.000290 04,0.00079867,-0.00046512,-0.00032439,-0.00002260,0.00032938,-0.002170 40,0.00066761,-0.00051312,0.00068775,-0.00054999,-0.00006894,0.0001930 7,0.00010172,-0.00000580,-0.00002109,0.00000169,0.00000012,0.00003939, 0.00004688,-0.00006787,0.00005322,-0.00004122,-0.00008287,0.00000910,- 0.00121313,-0.00207507,-0.00017533,-0.00065149,-0.00029699,0.00076171, -0.00033062,-0.00003039,-0.00102845,0.00196855,0.00314092,-0.00051936, -0.00834546,-0.00227387,0.00024287,-0.00017974,-0.00027418,-0.00148340 ,0.00280534,0.00181288,0.00028256,0.00704284,0.00089189,-0.00165549,-0 .00006204,0.00060124,-0.00038395,0.00025194,-0.00012701,0.00048395,0.0 0015258,0.00062462,-0.00492206,-0.00086172,0.00037059,-0.00002967,-0.0 0556522,-0.00216136,-0.00056296,0.00743294,0.00007918,0.00016055,-0.00 006023,-0.00224920,0.00004012,-0.00020812,0.00198210,-0.00051558,-0.00 000069,-0.00000026,0.00023662,-0.00057522,-0.00029871,0.00069279,0.000 50754,0.00078497,-0.00142967,-0.00007443,0.00001131,0.00000464,-0.0000 7258,-0.00003039,0.00007785,0.00001129,0.00004150,0.00006053,0.0001417 8,0.00000771,-0.00001970,-0.00000708,-0.00018222,-0.00003561,0.0000374 8,0.00016306,0.00014459,-0.00045976,-0.00003013,-0.00013614,0.00001326 ,-0.00000131,-0.00000615,0.00000964,0.00010497,-0.00006787,0.00009744, -0.00049741,0.00035656,-0.00012127,0.00041365,-0.00034947,-0.00024048, -0.00031987,-0.00029787,-0.00058825,0.00006110,0.00022094,-0.00002327, -0.00003687,0.00005634,-0.00003627,0.00000597,-0.00000425,0.00123242,0 .00022446,0.00019625,0.00024372,0.00031168,0.00084244,0.00128440,-0.00 013096,0.00000500,0.00005664,-0.00001416,0.00001095,0.00000316,-0.0000 1645,-0.00078540,0.00000151,0.00004655,0.00005039,0.00036664,0.0012427 9,0.00176609,0.00002715,-0.00002825,-0.00000041,-0.00000505,0.00002098 ,0.00002131,-0.00018371,-0.00148137,-0.00182291,-0.00011779,-0.0003534 3,0.00025612,-0.00066602,0.00028481,0.00001180,-0.00009482,0.00010706, -0.00007335,0.00006744,0.00001701,0.00001811,0.00005169,-0.00011341,0. 00001344,0.00138605,0.00014285,0.00029215,-0.00020907,0.00056030,0.001 32451,-0.00161564,-0.00003702,0.00001428,-0.00008238,0.00002142,0.0000 1235,-0.00001134,-0.00009132,-0.00013637,0.00011573,-0.00041901,-0.001 27948,-0.00005239,-0.00002308,-0.00002247,-0.00004367,-0.00161098,0.00 170075,-0.00003849,-0.00002157,-0.00000536,-0.00000314,0.00000160,0.00 002333,-0.00005855,-0.00008904,-0.00007814,0.00003140,0.00178702,-0.00 166410,0.00642057,0.00093362,-0.00066318,-0.00248231,0.00052022,-0.000 17131,-0.00079897,0.00000769,-0.00003354,-0.00001296,0.00000761,-0.000 00537,-0.00036688,-0.00019271,-0.00020194,-0.00063878,-0.00007254,0.00 014763,-0.00171368,0.00146312,0.00028997,0.00054504,-0.00079128,-0.000 27536,0.00007010,-0.00010878,0.00014963,0.00002087,-0.00000508,0.00001 159,-0.00001411,0.00033892,-0.00012233,0.00008879,0.00048533,-0.000283 96,0.00000378,-0.00461623,0.00430641,0.00019497,0.00044553,0.00145286, -0.00019851,-0.00000233,0.00026549,0.00002511,0.00000897,0.00012785,-0 .00002624,-0.00000288,0.00000931,0.00022164,-0.00001951,0.00002712,-0. 00030190,0.00002720,0.00004627,-0.00259211,-0.01247174,-0.02284679,-0. 00003459,-0.00001978,0.00071018,-0.00020585,0.00007605,0.00005703,-0.0 0003976,-0.00000201,0.00002584,-0.00000758,-0.00000100,0.00000035,-0.0 0005505,0.00001136,0.00000225,-0.00000593,-0.00003398,0.00002117,-0.00 076054,0.00247961,0.00261920,0.00118183,-0.00035343,0.00045109,-0.0001 7321,0.00001852,-0.00010366,-0.00005978,-0.00005965,0.00000300,-0.0000 2594,0.00001645,0.00000659,0.00000473,0.00007667,-0.00002783,-0.000019 78,0.00000189,0.00004177,-0.00002435,0.00279904,-0.00437298,0.01202592 ,-0.00251040,0.00406883,-0.00035231,-0.00021424,-0.00054768,0.00003342 ,-0.00006165,-0.00008553,-0.00001677,0.00002091,0.00001719,-0.00000172 ,-0.00000699,-0.00000129,0.00007726,0.00000923,0.00006581,0.00002551,- 0.00001470,0.00002600,0.00367072,0.01207140,0.02086263,-0.00338223,-0. 01179042,-0.02025935,0.00030135,-0.00001900,-0.00019903,-0.00013247,-0 .00010897,-0.00008879,-0.00006478,0.00004695,0.00004528,-0.00000396,0. 00000338,-0.00000208,0.00001562,-0.00007190,-0.00002076,0.00000750,-0. 00000735,-0.00000224,0.00013682,0.00017294,0.00036131,0.00000308,0.000 10482,-0.00013600,-0.00029749,0.00005636,0.00007860,-0.00017343,-0.000 06309,0.00011199,0.00012338,-0.00002150,0.00000080,-0.00000477,0.00000 197,0.00000345,-0.00000017,-0.00005030,0.00001896,0.00000169,0.0000379 0,-0.00002043,-0.00001813,0.00001871,0.00010715,0.00024326,0.00009656, -0.00003774,-0.00006998,-0.00008808,-0.00025083,0.00000565,0.00006310, -0.00010818,-0.00003771,0.00005984,0.00008265,-0.00004371,-0.00000366, 0.00000775,-0.00000170,0.00000693,0.00000577,-0.00002508,0.00000352,-0 .00003178,0.00000223,0.00000637,-0.00000045,0.00008026,-0.00007029,0.0 0009412,-0.00001226,0.00001917,-0.00007718,0.00005134,-0.00008452,-0.0 0000136,0.00014720,-0.00014244,0.00011597,-0.00013549,-0.00013460,0.00 005092,0.00000421,0.00002359,-0.00001274,-0.00001272,0.00000860,-0.000 00584,0.00001046,-0.00000791,0.00000046,0.00001066,-0.00006334,-0.0000 0173,0.00021672,0.00058146,-0.00030347,-0.00007562,-0.00009389,0.00008 213,0.00003433,0.00001147,-0.00001903,-0.00019974,-0.00023828,-0.00003 628,0.00017048,-0.00001883,0.00013501,-0.00012943,0.00000353,-0.000002 41,0.00000934,-0.00001288,0.00000192,-0.00000217,0.00003216,-0.0000016 7,0.00001286,-0.00004815,0.00003519,-0.00000525,0.00059458,0.00018988, -0.00025442,-0.00009642,-0.00002906,0.00005644,-0.00003279,-0.00001195 ,-0.00000045,-0.00018293,-0.00028061,0.00011781,0.00008489,-0.00005596 ,0.00001025,0.00000349,0.00008374,0.00003435,0.00000439,-0.00000341,0. 00001610,-0.00000393,0.00000850,-0.00000672,-0.00001074,0.00000253,0.0 0001664,-0.00000319,-0.00002583,-0.00023116,-0.00024384,-0.00003889,-0 .00004153,0.00004366,-0.00000061,-0.00000904,-0.00001734,0.00002866,0. 00009331,0.00014261,0.00000128,-0.00492116,0.00030205,-0.01021843,0.00 000739,0.00469614,-0.02343186,0.00743962,-0.00160281,0.00095939,0.0483 0866,-0.00410593,0.00071377,0.00115309,0.02190324,-0.02473851,0.000323 17,-0.00043973,0.00738148,0.00406927,-0.00434738,-0.11833927,0.0000129 5,-0.00001846,-0.00008900,-0.03961701,-0.01894081,-0.00459296,0.055091 14,-0.00071629,-0.00063778,0.00023806,-0.01697340,-0.00005217,-0.00304 022,0.01995220,-0.01168277,-0.00005373,-0.00003708,0.00039050,-0.00968 408,-0.00584455,0.01073608,0.01111267,0.03361273,-0.04452192,-0.000430 47,-0.00014766,0.00006432,-0.00052785,0.00167654,-0.00265267,-0.014488 93,-0.00224108,-0.00271936,0.01529772,0.00006468,0.00054153,-0.0004861 0,-0.00068200,-0.00036718,-0.00164838,-0.00065244,0.01181923,-0.030781 29,0.00165500,-0.01175512,-0.00002959,0.00005770,-0.00007024,0.0018833 5,0.00087811,-0.00145355,-0.00598945,-0.03240426,0.03856718,0.00395791 ,0.03179947,-0.03882472,-0.00001549,0.00037030,-0.00223521,-0.00729190 ,0.00205492,0.00835226,0.00025482,-0.00061895,0.00188409,-0.00065894,- 0.00052786,-0.00062749,0.00822767,0.00136871,-0.00021990,0.00127784,0. 00020244,0.00764344,0.05288786,-0.00019912,0.00037655,0.00097609,-0.00 040326,-0.00034071,-0.00036731,-0.00055606,-0.00391168,0.00059179,-0.0 0100965,-0.00302426,0.00909800,0.05151938,0.06129606,-0.00144886,-0.00 102232,-0.00101659,0.00022831,0.00070442,0.00056369,-0.00815555,-0.050 98094,-0.06182566,-0.00132350,-0.00122146,0.00185058,-0.00732267,-0.00 329776,-0.00580362,-0.00048557,0.00051356,-0.00042945,0.00072014,0.000 25423,0.00079325,-0.00019210,-0.00068318,-0.00005498,0.00913833,-0.000 00115,0.00252465,-0.00271228,-0.00223602,0.01602794,-0.04311330,-0.000 38864,0.00000693,0.00205699,-0.00053278,0.00026230,0.00004642,-0.00088 289,-0.00285957,0.00062237,0.00367054,-0.01539145,-0.00059303,0.000418 59,-0.00133957,-0.00602123,-0.04307869,0.04162906,0.00095808,0.0025036 7,-0.00405661,0.00102384,0.00040331,0.00122070,0.00006181,-0.00283698, 0.00341576,0.00441152,0.04245745,-0.04110878,0.00136678,-0.00051765,-0 .00085455,0.00017511,0.00120752,0.00005318,-0.00095294,-0.00021966,-0. 00004633,0.00019194,-0.00000982,0.00002218,-0.00024194,0.00014752,-0.0 0031237,-0.00050685,0.00007748,-0.00002293,-0.00013132,0.00067884,0.00 106165,-0.00021632,-0.00117256,-0.00027648,-0.00006644,0.00010027,0.00 024933,0.00007224,-0.00001860,-0.00008068,-0.00003915,0.00008414,-0.00 013783,0.00006104,0.00065474,-0.00014694,0.00023637,-0.00046241,-0.001 09326,-0.00031373,-0.00019522,0.00122353,-0.00055880,0.00023834,0.0002 0328,-0.00000025,0.00000120,-0.00011578,0.00013032,-0.00001410,0.00003 602,0.00009961,-0.00017271,0.00015906,-0.00023716,0.00014905,-0.000148 45,0.00035372,-0.00152877,-0.00365908,-0.00007294,0.00006625,0.0002628 0,-0.00026608,0.00011630,-0.00010419,0.00002452,0.00001032,0.00001403, 0.00000807,-0.00001569,-0.00000028,-0.00002340,-0.00006137,0.00007782, 0.00005760,0.00002313,0.00002169,0.00014346,-0.00018446,0.00057972,0.0 0016084,0.00005683,-0.00011983,0.00006887,0.00002461,0.00010079,-0.000 08205,0.00001388,-0.00001988,-0.00001628,-0.00001537,0.00000078,0.0000 1393,-0.00000785,-0.00005485,0.00003472,-0.00000137,-0.00005877,0.0000 2198,-0.00022824,0.00010902,0.00151427,0.00012146,0.00003399,-0.000027 97,0.00007366,-0.00004028,-0.00007972,0.00006247,-0.00013003,0.0000258 3,0.00001963,-0.00000228,0.00000430,-0.00000845,-0.00000227,0.00004281 ,-0.00002059,0.00003556,0.00002525,0.00000470,0.00003276,0.00066287,0. 00136900,0.00269387,-0.00071112,-0.00149808,-0.00258640,-0.00072390,0. 00065687,0.00087362,-0.00055318,-0.00007739,-0.00135084,-0.00002215,0. 00014043,-0.00014793,0.00008955,-0.00000577,-0.00004396,0.00021589,-0. 00030535,0.00048745,-0.00031970,0.00059275,0.00049357,0.00003775,0.000 19899,0.00029356,0.00005834,0.00009226,-0.00004586,0.00113107,0.000554 16,0.00065317,0.00769035,0.00069285,0.00064970,0.00160746,0.00002587,- 0.00000404,-0.00001141,0.00003939,-0.00011425,-0.00003041,-0.00041480, 0.00012061,-0.00050145,0.00053854,-0.00062339,-0.00041278,-0.00003809, 0.00030158,0.00012058,0.00001479,0.00001171,-0.00007070,-0.00142839,-0 .00024983,0.00076710,0.00780678,0.01042437,0.00017223,-0.00022675,-0.0 0045163,0.00002241,0.00004620,-0.00001747,-0.00001876,-0.00000971,-0.0 0004588,0.00018203,-0.00016818,0.00006841,-0.00032923,0.00029827,0.000 28272,-0.00002306,-0.00018988,-0.00034967,-0.00010104,-0.00002929,-0.0 0003902,-0.00063821,-0.00789355,-0.01064139,-0.00133189,0.00211257,-0. 00083935,-0.00034469,-0.00053665,0.00170640,0.00018312,0.00015287,0.00 007010,-0.00020123,-0.00008034,0.00003409,-0.00027461,0.00048967,-0.00 051161,0.00023432,-0.00032244,-0.00033331,-0.00008201,0.00012105,-0.00 034699,-0.00009042,-0.00005621,0.00010362,0.00008633,0.00001567,-0.000 03348,0.00182108,0.00179810,0.00570117,-0.01170965,-0.00015634,0.00029 870,-0.00175783,0.00010723,-0.00005543,-0.00002744,-0.00001219,0.00003 410,0.00004550,0.00049905,-0.00061606,0.00057244,-0.00042785,0.0002583 1,0.00028707,0.00004335,0.00001361,-0.00011264,-0.00009074,-0.00000296 ,0.00006835,0.00013559,-0.00074527,0.00036612,-0.00189621,-0.00488617, -0.00067139,-0.01137120,0.00848633,0.00016159,-0.00035402,-0.00087148, 0.00000154,0.00004531,0.00003678,-0.00001821,0.00004083,0.00000906,0.0 0039565,-0.00059509,0.00032798,-0.00022617,0.00019032,0.00007242,0.000 16728,0.00030191,-0.00004280,-0.00003943,-0.00002807,0.00003810,0.0000 7860,-0.00049808,0.00076957,0.00015053,0.01226808,-0.00882596,0.004444 24,-0.01136980,-0.02048487,-0.00059239,-0.00330332,-0.08857299,0.00441 863,0.00120220,-0.00136956,0.04466479,-0.00183535,-0.00012018,-0.00154 149,0.00646811,-0.03532131,-0.00087368,-0.00136017,0.01640544,0.004948 06,0.02694488,-0.15856663,0.00063431,-0.00012286,0.00008333,-0.0306860 5,-0.01377445,0.00105555,0.03239640,-0.00043740,-0.00022019,0.00064978 ,-0.01343913,-0.00049954,-0.00010888,0.01409117,-0.00315681,0.00031359 ,0.00031011,0.00056347,-0.00046273,0.00043859,0.00998115,0.00149354,0. 00615399,-0.01062822,-0.00027770,-0.00031563,0.00007462,-0.00071787,-0 .00022463,-0.00208997,-0.00111676,-0.00076327,0.00028442,0.00233282,-0 .00023795,0.00011790,-0.00003118,-0.00055155,-0.00147532,-0.00070569,- 0.00046036,0.00232917,-0.00596611,0.00167551,-0.00136593,0.00007206,-0 .00008048,-0.00002677,0.00074784,0.00062333,-0.00061233,-0.00039526,-0 .00532228,0.00490138,-0.00000248,0.00506460,-0.00516422,-0.00145445,-0 .00045881,-0.00303704,-0.00769017,0.00057085,0.00688005,-0.00015386,0. 00039467,0.00041293,-0.00095937,-0.00023306,-0.00038521,0.01051557,0.0 0098993,0.00166141,0.00422018,-0.00023749,0.00511776,0.05705551,-0.000 38638,0.00082246,-0.00032242,-0.00064897,0.00028238,-0.00029189,-0.000 08004,-0.00234414,0.00154897,-0.00056034,-0.00403304,0.00626243,0.0549 2043,0.07387942,-0.00280903,-0.00165968,-0.00315251,0.00110745,0.00084 876,0.00080075,-0.00551520,-0.05613997,-0.07440736,0.00001296,-0.00062 746,0.00369053,-0.01010511,0.00878331,-0.00941017,-0.00022123,0.000282 90,-0.00176467,0.00060856,-0.00017234,-0.00004704,-0.00017970,-0.00036 490,-0.00015346,0.01081650,0.00182607,0.00021569,-0.00291541,0.0065898 5,0.03129711,-0.08257319,0.00027185,0.00059154,-0.00060597,0.00012835, 0.00017294,-0.00004597,-0.00067947,-0.00444431,0.00248499,-0.00917777, -0.02579823,-0.00095174,0.00205418,-0.00499104,-0.00992548,-0.08183342 ,0.06531044,0.00032250,0.00041954,-0.00186096,0.00079190,0.00079841,0. 00028042,-0.00005686,-0.00229579,0.00545574,0.00911124,0.08182514,-0.0 6583578,0.00203693,0.00131604,0.00097252,0.00102010,0.00086520,-0.0000 3096,-0.00052619,-0.00036520,-0.00013228,-0.00000883,0.00004720,0.0000 1737,-0.00018906,0.00016843,-0.00005294,-0.00072745,0.00028032,0.00042 735,-0.00162411,0.00082740,0.00103615,-0.00016388,-0.00092428,-0.00028 306,0.00014698,-0.00011145,0.00023212,-0.00008073,0.00012208,0.0000386 9,0.00002976,0.00037800,-0.00021978,-0.00015057,0.00027701,-0.00035373 ,-0.00019779,-0.00199795,-0.00167263,0.00001428,-0.00013186,0.00313657 ,0.00038667,-0.00062095,-0.00049044,-0.00009230,0.00002864,0.00014778, -0.00004062,-0.00001117,-0.00003709,0.00018871,-0.00022756,-0.00004743 ,-0.00011161,0.00019015,0.00019238,-0.00142700,-0.00045514,-0.00212545 ,-0.00032664,0.00013307,0.00051270,-0.00033647,-0.00013762,-0.00007063 ,-0.00002166,0.00004728,0.00001471,0.00001229,0.00000368,-0.00000019,0 .00009243,-0.00013759,-0.00004186,0.00002969,0.00000603,-0.00003105,0. 00043029,0.00027093,0.00085195,0.00009160,-0.00006470,-0.00024616,0.00 047048,-0.00003424,0.00020424,0.00006819,0.00000146,-0.00001243,-0.000 00629,-0.00000864,-0.00000390,-0.00000972,-0.00002109,-0.00012109,0.00 003491,0.00003745,-0.00012046,0.00001502,0.00028234,0.00042393,0.00059 814,-0.00023127,-0.00020594,0.00018314,0.00015074,0.00001160,-0.000115 69,0.00005317,-0.00001310,0.00004905,0.00003685,-0.00000430,0.00000627 ,0.00000792,0.00001301,-0.00002280,0.00000164,-0.00004958,0.00005651,0 .00003108,0.00003539,0.00061679,0.00066490,0.00115381,-0.00091747,-0.0 0098439,-0.00127007,-0.00596372,0.00556808,0.00259393,0.00020964,0.000 16961,-0.00332447,-0.00013139,-0.00014145,-0.00022567,0.00005468,-0.00 000073,-0.00003626,0.00041690,-0.00041381,0.00064831,-0.00059938,0.001 16930,0.00122358,-0.00042405,0.00028234,0.00122396,0.00020636,0.000178 21,-0.00008110,0.00618399,0.00596796,0.00292859,0.03756592,-0.00033267 ,-0.00015884,0.00345118,0.00046865,0.00007574,0.00007480,0.00001475,-0 .00006214,-0.00003333,-0.00062872,0.00038317,-0.00077795,0.00140461,-0 .00186690,-0.00159094,-0.00027307,0.00040468,0.00028432,0.00001029,-0. 00002778,-0.00008962,-0.00697176,0.00075428,0.00289746,0.03693227,0.05 046639,0.00008368,-0.00030892,-0.00270329,0.00017180,-0.00004458,-0.00 002703,-0.00001953,-0.00003513,-0.00007289,0.00056110,-0.00061752,0.00 047959,-0.00077825,0.00106708,0.00078318,-0.00081772,-0.00094049,-0.00 089024,-0.00024327,-0.00017115,0.00004323,-0.00190019,-0.03657653,-0.0 5081903,-0.00352458,0.00467516,-0.00292863,-0.00077748,-0.00088502,0.0 0291622,-0.00017355,0.00033044,0.00006617,0.00007219,-0.00007040,0.000 02917,-0.00039829,0.00111081,-0.00099466,0.00036515,-0.00041452,-0.000 91143,0.00001237,0.00087591,-0.00099404,-0.00017790,-0.00013951,0.0002 2529,0.00004697,0.00033995,0.00004491,0.00455511,0.00433386,0.01511167 ,-0.03495107,0.00125921,0.00123913,-0.00291881,0.00002237,-0.00016204, 0.00000403,0.00002045,-0.00003380,0.00006598,0.00075765,-0.00113787,0. 00099942,-0.00044281,0.00030635,0.00080566,-0.00032333,0.00039362,0.00 034544,0.00003521,0.00010958,0.00012773,0.00016022,-0.00243080,0.00069 497,-0.00582282,-0.01339585,-0.00261170,-0.03401113,0.02704037,-0.0005 5522,0.00132438,-0.00319066,0.00012082,-0.00015338,0.00007926,-0.00011 207,0.00002961,-0.00008225,0.00097434,-0.00138218,0.00107443,-0.000593 08,0.00054211,0.00063022,0.00042688,0.00114697,-0.00103991,-0.00007488 ,-0.00001519,0.00008003,-0.00012209,-0.00230785,0.00274008,0.00254700, 0.03482665,-0.02733156,0.00949111,-0.01692091,-0.02132270,-0.00025796, 0.01496896,-0.10858285,0.00037245,0.00506291,0.00062926,0.02694070,0.0 0404890,-0.00021905,-0.00229421,-0.00683906,-0.03241015,0.00130969,-0. 00389530,0.01052482,0.00180067,0.02221875,-0.06444510,0.00103693,0.000 97787,0.00032185,-0.00373814,-0.00970995,0.00644683,0.04008454,-0.0007 6518,-0.00256835,0.00022212,-0.00236747,0.00613251,0.00082506,0.013850 11,-0.03722383,0.00064918,0.00101610,-0.00013898,-0.00591208,-0.005409 61,0.00871397,0.00237926,0.08695245,-0.11955713,-0.00258641,-0.0022856 7,0.00036301,-0.00111668,0.00415905,-0.00661413,-0.03596628,-0.0111345 0,0.00265957,0.03897101,-0.00013298,0.00155137,-0.00047899,-0.00497292 ,-0.00303398,-0.00091836,-0.00345008,0.03353112,-0.08278700,0.00881706 ,-0.03160528,0.00003489,-0.00060689,-0.00014201,0.00713528,0.00588654, -0.00366942,-0.00819134,-0.08771824,0.11218916,0.00199439,0.08284162,- 0.10991065,-0.00006097,-0.00029731,-0.00251561,-0.00622232,0.00279863, 0.00104807,0.00003115,0.00010305,0.00202071,-0.00120536,-0.00096810,-0 .00084799,0.00871923,0.00032779,-0.00095374,0.00169348,0.00219401,0.00 632132,0.01719956,-0.00053760,-0.00016624,0.00027966,-0.00035396,-0.00 019090,-0.00067876,-0.00232071,-0.00400284,0.00007557,-0.00081837,-0.0 0131030,0.00136230,0.01477049,0.02121238,-0.00064117,-0.00146030,-0.00 048794,0.00027428,0.00089638,0.00060707,-0.00069022,-0.01534850,-0.023 56712,0.00025486,-0.00199914,0.00286906,-0.01670688,0.00663755,-0.0046 3404,-0.00159020,0.00097035,-0.00178801,0.00195405,0.00019933,0.000235 08,-0.00044976,0.00030372,0.00013414,0.01733285,0.00049098,0.00018068, -0.00124976,0.00722745,0.02329246,-0.03713159,-0.00085978,-0.00073246, 0.00051142,-0.00003778,0.00039902,-0.00007241,-0.00020867,-0.00075427, 0.00146164,-0.00736448,-0.02139373,-0.00012705,0.00233307,-0.00129381, -0.00497288,-0.03732739,0.03507794,-0.00032475,0.00148629,-0.00101384, 0.00131617,0.00024099,0.00094685,-0.00051574,-0.00141456,0.00256113,0. 00440600,0.03527421,-0.03719314,0.00119670,0.00295988,-0.00141130,0.00 147132,0.00048996,0.00020363,0.00038501,-0.00083383,0.00015403,-0.0002 8943,0.00040609,-0.00029801,-0.00074114,0.00003075,-0.00036983,-0.0010 0726,0.00045537,0.00032679,0.00347767,0.00086856,0.00194562,-0.0012221 8,-0.00083455,-0.00108340,-0.00010755,-0.00008334,0.00052936,-0.000317 47,0.00041983,-0.00022528,0.00017085,0.00057050,-0.00000555,0.00013455 ,0.00050367,-0.00000383,-0.00007950,-0.00284820,-0.00322123,-0.0009895 8,-0.00070605,0.00527435,-0.00031921,0.00005668,-0.00055459,0.00005080 ,-0.00031602,0.00014406,0.00009572,0.00011500,0.00005307,0.00047227,-0 .00016696,0.00001616,-0.00022645,0.00012823,-0.00002666,-0.00349517,-0 .00734212,-0.01610572,-0.00028060,0.00041283,0.00114339,-0.00030036,-0 .00010831,-0.00023812,0.00006307,-0.00002853,0.00000659,-0.00000659,-0 .00001635,0.00004540,-0.00005659,0.00005141,0.00005827,0.00006224,0.00 005753,-0.00000742,-0.00333107,0.00036034,0.00439159,0.00406799,0.0000 2089,-0.00024753,0.00062319,-0.00001574,0.00013494,0.00010475,-0.00004 177,0.00000544,0.00000394,0.00001981,0.00001476,0.00000300,0.00002331, 0.00000534,-0.00006638,-0.00003654,-0.00010338,-0.00001925,0.00057259, 0.00110944,0.00805719,-0.00038820,-0.00101827,-0.00032175,-0.00030914, -0.00058622,-0.00008179,0.00009697,-0.00002471,0.00002125,0.00005547,- 0.00001051,0.00004636,-0.00001688,0.00004096,0.00003067,0.00002080,0.0 0004703,0.00006025,-0.00001278,-0.00006717,0.00475007,0.00821175,0.014 50809,-0.00477542,-0.00819556,-0.01420771,-0.00447008,0.00330167,0.003 86538,-0.00033219,-0.00034829,-0.00155889,-0.00019052,0.00001777,0.000 05459,0.00009541,0.00008398,-0.00011103,0.00018018,-0.00018446,0.00020 460,-0.00021631,0.00028037,0.00038940,-0.00069319,0.00022098,0.0014742 4,0.00026228,0.00017360,-0.00017918,0.00569725,0.00370193,0.00069845,0 .03662492,0.00021370,0.00078861,0.00248543,-0.00006605,0.00012951,-0.0 0008515,0.00012393,-0.00024054,0.00003793,-0.00021029,0.00034717,-0.00 026113,0.00075398,-0.00079096,-0.00071356,-0.00082875,0.00070042,0.000 51977,0.00004305,0.00006797,-0.00014846,-0.00371640,0.00122312,0.00391 557,0.03716198,0.05434877,0.00122204,-0.00064129,-0.00258983,-0.000063 31,0.00017841,0.00007038,-0.00001844,-0.00005832,0.00000187,0.00021822 ,-0.00056509,0.00034841,-0.00043801,0.00050514,0.00033990,-0.00093248, -0.00100991,-0.00207472,-0.00044187,-0.00032150,0.00004769,-0.00359655 ,-0.03622438,-0.05390456,-0.00495399,0.00878786,-0.00500708,-0.0003679 1,-0.00112848,0.00223629,-0.00011558,0.00018822,-0.00022383,0.00015028 ,0.00003397,0.00000333,-0.00019442,0.00048904,-0.00040794,0.00036641,- 0.00004099,-0.00049053,-0.00046860,0.00082220,-0.00145422,-0.00048037, -0.00032795,0.00044955,-0.00033283,-0.00001509,0.00013483,0.00639701,0 .00836003,0.02093524,-0.04888753,0.00033167,0.00007673,-0.00078074,-0. 00007941,0.00036284,-0.00016434,0.00027223,-0.00020029,0.00013637,0.00 050957,-0.00060030,0.00069163,0.00003156,-0.00009354,0.00021970,-0.000 40387,0.00025445,-0.00034572,-0.00038378,0.00003128,0.00029783,0.00017 077,-0.00292375,0.00097495,-0.00880878,-0.01784266,-0.00428855,-0.0491 4437,0.04190623,-0.00086359,0.00264309,-0.00424546,0.00000058,-0.00022 524,0.00009084,-0.00011693,0.00016556,-0.00011690,0.00077963,-0.001019 62,0.00057318,-0.00061802,0.00058590,0.00066880,0.00107226,0.00156158, -0.00123406,-0.00018241,-0.00018937,0.00025255,-0.00054257,-0.00223538 ,0.00341209,0.00475959,0.04785785,-0.04130727,0.13944788,-0.01226918,- 0.01481141,0.00454237,0.00538625,-0.07201029,-0.04732132,0.03554530,-0 .00517197,0.05055853,0.03851131,-0.00929817,0.00647031,-0.03645751,0.0 0181011,-0.00423715,0.00498120,0.01691446,0.00189179,-0.00853429,-0.04 070553,0.00078961,0.00162980,0.00018473,0.00206864,-0.00072646,0.00112 962,-0.00175013,0.00013743,-0.00037628,0.00018829,-0.00046760,-0.00003 190,0.00046924,0.00005925,-0.00071831,0.00014805,0.00025550,0.00006654 ,-0.00051963,-0.00045078,0.00142799,-0.00011394,0.00252095,-0.00490651 ,-0.00005194,-0.00029309,0.00009922,-0.00006885,0.00009733,-0.00051029 ,-0.00099816,0.00011868,0.00046874,0.00106672,-0.00007843,0.00012977,- 0.00005364,-0.00022865,-0.00023670,-0.00007183,0.00018887,0.00094722,- 0.00245150,0.00012884,-0.00075217,0.00004168,-0.00001002,0.00000350,0. 00027227,0.00019074,-0.00003235,-0.00032394,-0.00286365,0.00401968,0.0 0000420,0.00260435,-0.00391197,-0.00065170,0.00109237,0.00139421,-0.00 303045,-0.00186115,0.00106314,-0.00010449,0.00025064,0.00036324,-0.000 15025,-0.00003676,0.00002591,0.00435251,0.00102583,-0.00016011,-0.0010 4618,-0.00198828,0.00431679,0.01248475,-0.00022667,0.00018917,-0.00003 348,0.00000135,-0.00002515,0.00003678,0.00067343,-0.00366132,0.0009281 4,-0.00150704,-0.00194318,0.00215975,0.01247762,0.01854955,-0.00084605 ,-0.00034847,-0.00037328,0.00001440,-0.00007560,-0.00005947,-0.0025593 0,-0.01081174,-0.01747248,0.00000417,0.00037704,0.00053607,-0.00156925 ,0.00004863,-0.00135553,-0.00018296,0.00008689,-0.00020541,0.00016826, -0.00000282,0.00005679,-0.00013354,-0.00030918,0.00001639,0.00140127,- 0.00008358,-0.00073818,-0.00045138,0.00114236,0.00445330,-0.00914628,- 0.00040848,-0.00014483,0.00021222,-0.00012883,-0.00003542,0.00004098,- 0.00021665,-0.00053380,0.00031736,-0.00063618,-0.00298206,0.00019583,0 .00085773,-0.00053643,-0.00114006,-0.00911575,0.00726142,0.00000181,0. 00012272,-0.00009910,-0.00003565,0.00003538,-0.00002956,-0.00007431,-0 .00040453,0.00046458,0.00121275,0.00857138,-0.00737151,-0.09191841,-0. 02876441,-0.00043694,-0.00038735,-0.00020828,-0.00032189,0.00032871,-0 .00013729,0.00021002,-0.00004922,0.00003683,-0.00008610,0.00023318,0.0 0034521,0.00028980,0.00018186,0.00007388,0.00007725,0.14424472,-0.0316 8193,0.01125257,0.00260295,0.00205200,-0.00060065,-0.00058740,-0.00064 284,0.00003045,-0.00011452,0.00007157,-0.00001042,0.00000681,-0.000021 65,0.00002183,0.00026978,0.00012732,0.00026254,-0.00006111,0.02653731, -0.02041600,0.00647595,0.00613439,0.02649519,0.00037313,-0.00005720,-0 .00026041,-0.00014756,-0.00014480,-0.00016151,0.00000239,0.00001434,-0 .00001043,-0.00013291,-0.00003208,0.00020103,0.00009924,-0.00012349,0. 00007713,-0.04678451,-0.08545509,-0.19377374,0.00036975,0.00013399,0.0 0520064,-0.00015024,0.00023406,0.00017177,0.00006368,-0.00011316,-0.00 019302,0.00000607,0.00000786,0.00000479,-0.00007069,-0.00001085,-0.000 10846,0.00007552,0.00005764,0.00003496,-0.04645511,0.00593179,0.040736 20,0.04576542,-0.00081412,-0.00211845,0.00123904,-0.00005574,0.0005867 4,0.00082273,0.00009228,-0.00003301,-0.00005028,0.00000761,0.00000893, 0.00001109,-0.00013779,0.00003796,0.00004544,-0.00001684,-0.00012674,- 0.00004698,0.00799588,0.00918547,0.08047077,-0.00651453,-0.00732038,-0 .00298798,-0.00319731,-0.00548074,0.00027752,0.00013824,0.00043411,0.0 0002538,-0.00002603,0.00001855,0.00000418,-0.00000250,0.00000340,-0.00 017589,0.00020673,-0.00001836,0.00001356,0.00003171,-0.00005101,0.0506 7510,0.08554736,0.17081950,-0.04580992,-0.08208399,-0.16662378,0.00192 186,-0.00049899,0.00051887,-0.00056761,0.00042849,0.00062715,-0.000033 47,-0.00004438,-0.00013730,0.00002636,0.00001166,0.00002165,-0.0003440 7,0.00033197,0.00029904,-0.00008249,0.00015332,0.00003531,-0.00536287, -0.00163337,0.00061273,0.00088029,-0.00008848,-0.00242530,0.00358867,0 .00066315,0.00038212,0.00840442,0.00061845,0.00037098,-0.00074026,0.00 010488,0.00005241,0.00012599,-0.00003317,-0.00001961,-0.00000204,0.000 22641,-0.00012425,-0.00041809,0.00026044,-0.00018111,-0.00010848,-0.00 370125,0.00064697,-0.00008572,0.00049330,0.00011173,-0.00118206,0.0016 7371,-0.00013624,0.00255155,0.01044281,0.02026067,0.00153193,-0.002222 09,-0.00261234,-0.00001084,0.00008854,0.00000573,0.00000536,-0.0000060 1,0.00001543,0.00012760,-0.00036128,0.00049070,-0.00015951,0.00017255, 0.00022423,-0.00542549,-0.00340668,-0.00247989,0.00027771,-0.00000935, 0.00051063,0.00092929,-0.00542982,-0.01798116,-0.00258989,0.00304716,- 0.00686720,0.00046791,-0.00006641,0.00154138,-0.00018125,0.00010952,-0 .00002076,0.00005102,-0.00002740,-0.00001726,-0.00010051,0.00015720,-0 .00019370,0.00013716,0.00004651,-0.00030789,-0.00081550,-0.00074021,-0 .00123466,-0.00048468,-0.00046829,0.00040337,-0.00002669,-0.00030592,0 .00017239,0.00354243,0.00458952,0.01573815,-0.02274007,-0.00016034,-0. 00137050,0.00032214,-0.00007063,0.00008519,-0.00001410,0.00002970,-0.0 0000645,-0.00001504,0.00003116,-0.00006112,0.00005074,0.00006469,0.000 02631,0.00014965,-0.00217789,-0.00037278,-0.00072111,-0.00022011,-0.00 033226,0.00056785,-0.00033395,-0.00110300,0.00073134,-0.00175216,-0.01 260355,-0.00765845,-0.02334351,0.01623027,0.00032527,0.00110320,-0.000 97689,0.00010079,-0.00000679,0.00000205,-0.00005255,0.00000703,0.00000 177,-0.00003167,-0.00003895,0.00016092,-0.00021435,0.00037496,0.000060 25,0.00180274,0.00119790,-0.00090690,-0.00031467,-0.00039848,0.0003876 9,-0.00048144,-0.00056394,0.00156601,0.00652432,0.02166858,-0.01652516 ,0.17205725,0.04291264,0.08668042,0.00049320,0.00699780,-0.04424970,-0 .02713411,0.06595224,0.00418458,0.03307968,0.06195515,-0.05820385,-0.0 0387868,-0.06649139,0.05311563,0.00434744,-0.00387365,0.01637900,-0.00 411315,0.00827122,-0.02609947,-0.00076506,0.00112267,0.00004693,0.0037 1345,-0.00191433,0.00028891,-0.00266916,-0.00153080,-0.00071091,-0.000 08223,0.00109569,0.00095848,0.00006800,-0.00065598,-0.00080471,-0.0003 0106,0.00016205,-0.00014136,0.00045622,-0.00033391,0.00086251,-0.00021 810,0.00014264,-0.00067564,-0.00013426,-0.00040360,0.00014745,0.000005 75,0.00049856,-0.00031261,-0.00000770,-0.00007812,0.00013387,-0.000081 04,0.00027727,0.00006189,-0.00002691,-0.00025020,-0.00011643,-0.000111 45,0.00018556,0.00033623,-0.00020785,-0.00005275,-0.00017496,0.0000956 3,-0.00001415,0.00003848,-0.00005574,-0.00003781,-0.00000961,-0.000064 14,-0.00026746,0.00017485,0.00004354,0.00027198,-0.00020497,0.00098487 ,-0.00036399,-0.00006229,0.00050584,0.00027473,0.00094352,0.00005152,0 .00001644,0.00009844,-0.00004471,-0.00000850,0.00001473,-0.00139258,-0 .00157383,-0.00023751,-0.00137769,0.00006640,0.00035846,0.00225095,0.0 0036115,0.00006801,0.00025873,-0.00004832,0.00002206,0.00000140,-0.000 12929,0.00002356,-0.00008265,-0.00123751,-0.00114468,0.00016621,0.0021 2118,0.00289160,0.00011897,-0.00008864,-0.00008490,-0.00003138,-0.0000 0832,-0.00001088,-0.00064737,-0.00079226,-0.00206335,0.00161096,-0.001 06494,0.00064524,-0.00139215,0.00083794,-0.00156647,0.00017393,0.00010 230,-0.00026074,0.00009510,-0.00003299,0.00001802,0.00009855,0.0000717 3,0.00011309,-0.00014299,-0.00168803,-0.00099018,0.00102611,0.00074316 ,0.00359838,-0.00579320,0.00003138,0.00003948,-0.00006150,0.00006136,- 0.00008992,0.00002176,0.00005845,-0.00037897,0.00013661,-0.00015089,-0 .00220109,-0.00018944,0.00121756,-0.00070410,-0.00071784,-0.00584174,0 .00574007,-0.00005992,0.00028472,-0.00026417,0.00009250,0.00004451,0.0 0000737,-0.00019466,-0.00011655,0.00002131,0.00105215,0.00433199,-0.00 519510,-0.14577793,-0.10796787,-0.00504184,-0.00911695,0.00502365,0.00 043762,-0.00008377,0.00051173,0.00002186,0.00008221,-0.00009160,-0.000 03084,-0.00032719,0.00086871,0.00016428,-0.00054389,0.00063897,0.00001 401,0.15506476,-0.09841361,-0.03064812,-0.00135573,-0.00134806,0.00182 771,-0.00062951,0.00023201,0.00012174,0.00003388,0.00003684,-0.0000745 6,0.00001869,-0.00013332,0.00024471,0.00009876,-0.00036429,0.00029823, 0.00016021,0.10386997,0.03275045,-0.00198141,-0.00113376,0.02612499,-0 .00073915,-0.00018015,0.00162647,-0.00030025,0.00000002,0.00002006,-0. 00001444,0.00002815,0.00001491,-0.00018524,0.00021250,0.00002549,0.000 23390,-0.00007466,-0.00015008,0.00177664,-0.00441841,-0.03246874,-0.00 105739,-0.00152831,-0.00057538,-0.00002665,-0.00016672,-0.00010417,-0. 00004355,0.00004126,0.00004234,-0.00000420,0.00000829,0.00000598,0.000 07981,0.00001020,0.00006110,0.00001283,-0.00004355,0.00002603,0.000894 18,0.00081167,-0.00020522,-0.00043298,-0.00276413,-0.00158656,-0.00205 016,-0.00013632,-0.00012780,0.00022108,-0.00002138,0.00000757,-0.00000 778,-0.00001133,-0.00000038,-0.00000412,-0.00010510,0.00004818,-0.0000 3444,0.00003485,-0.00001887,-0.00000143,0.00243851,-0.00020557,0.00441 518,0.00057722,0.00107765,-0.00417422,-0.00261271,-0.00172366,0.000702 79,0.00005585,0.00011361,0.00019002,-0.00007991,-0.00001238,-0.0000080 0,0.00000832,-0.00000071,-0.00006473,-0.00006738,-0.00007962,0.0000051 7,-0.00003915,0.00001124,0.00318403,0.00447643,0.00515601,0.00035405,- 0.00182933,-0.00430886,0.00013756,0.00070487,0.00131723,0.00020372,-0. 00011214,-0.00027418,-0.00017631,0.00028258,0.00008395,0.00003257,-0.0 0002660,-0.00002322,0.00026106,0.00018519,0.00013475,-0.00017828,0.000 21833,-0.00001982,-0.00069892,-0.00118343,-0.00014351,0.00107700,-0.00 035142,-0.00050345,-0.00121614,0.00061944,0.00186233,0.00595732,0.0002 7370,-0.00055474,-0.00116700,0.00031771,-0.00003468,0.00005341,-0.0000 1925,0.00001458,0.00000842,0.00020326,-0.00007175,-0.00033078,0.000317 22,-0.00017236,-0.00028937,-0.00231882,-0.00124878,-0.00135144,0.00042 993,0.00027384,-0.00022455,0.00043461,0.00038800,0.00295848,0.00488065 ,0.00385011,0.00005288,-0.00095246,-0.00117485,-0.00007025,0.00006950, 0.00006315,-0.00000916,-0.00000784,-0.00000273,0.00014147,-0.00023893, 0.00025988,-0.00006556,0.00023959,0.00026666,-0.00281564,-0.00192174,- 0.00010329,0.00023222,-0.00020857,0.00029989,-0.00057347,-0.00218798,- 0.00317190,0.00007812,0.00063627,-0.00115513,0.00016142,0.00009455,0.0 0035310,-0.00019350,0.00021491,-0.00005677,0.00005629,-0.00000847,-0.0 0000396,-0.00021716,0.00018807,0.00000300,0.00026593,0.00013082,-0.000 00300,0.00050753,-0.00350776,0.00155869,-0.00049904,0.00033911,0.00031 435,0.00055775,-0.00025780,0.00014903,-0.00071733,0.00020590,0.0037724 8,-0.00520984,0.00009479,-0.00085583,0.00076357,0.00034122,0.00001859, -0.00003968,0.00001661,0.00002149,0.00000128,0.00018732,-0.00007676,0. 00013540,0.00024908,-0.00008471,0.00021010,-0.00297325,-0.00306582,0.0 0250255,-0.00013999,0.00053194,0.00031243,-0.00015199,-0.00045643,0.00 032778,0.00217030,0.00019506,-0.00116597,-0.00438628,0.00157091,0.0000 6320,0.00077649,-0.00032933,0.00006783,-0.00004664,0.00005780,-0.00004 177,0.00000941,-0.00000671,-0.00004388,-0.00013079,0.00018517,-0.00017 478,0.00021243,0.00026678,0.00228989,0.00353742,-0.00024583,0.00016305 ,-0.00050043,0.00054449,0.00000173,-0.00046803,-0.00028691,-0.00115932 ,0.00099641,-0.00175636,0.04446957,-0.00775335,-0.03411904,-0.00827191 ,0.00844279,-0.10589254,-0.01871223,0.01119995,0.01072309,0.02282363,0 .01164011,0.00373936,-0.01075560,-0.00944123,-0.02111430,0.01081055,-0 .01001675,0.01194896,-0.01269930,-0.00069728,-0.07948389,0.00074670,0. 00066307,0.00015478,0.00466933,-0.00257025,0.00531246,0.00462036,-0.00 005534,-0.00025237,0.00000930,0.00077569,0.00248497,0.00098490,0.00474 448,-0.01603482,-0.00008216,0.00020152,-0.00029653,-0.00229469,-0.0017 4223,0.00589132,-0.00028686,0.02928657,-0.04432617,-0.00036602,-0.0003 6798,0.00011542,-0.00175613,0.00122162,-0.00272602,-0.00811832,-0.0050 6759,0.00240327,0.00966669,-0.00003074,0.00018047,-0.00017497,-0.00260 981,-0.00001025,-0.00083502,-0.00065385,0.01297054,-0.02684199,0.00337 387,-0.01295059,-0.00010477,-0.00026218,0.00026819,0.00408823,0.001915 03,0.00009734,-0.00448492,-0.03012062,0.03949643,0.00036646,0.02801846 ,-0.03890099,-0.00052219,0.00036637,-0.00168163,-0.00612357,-0.0023730 2,0.00603906,0.00006019,0.00006597,0.00056055,-0.00041773,-0.00031884, 0.00004435,0.00719465,0.00009425,-0.00056163,0.00108793,-0.00137218,0. 00675935,0.03019604,-0.00065410,0.00008310,-0.00033535,0.00003660,0.00 003485,0.00014397,0.00242536,-0.00482381,-0.00019952,-0.00102523,-0.00 073088,0.00664200,0.03159785,0.04055921,-0.00178629,-0.00070954,-0.000 92144,0.00016907,-0.00032606,-0.00029654,-0.00507542,-0.02948507,-0.04 007738,-0.00083338,0.00103631,-0.00056164,-0.00015031,0.00024023,-0.00 378923,-0.00229792,-0.00028030,-0.00055944,0.00088386,0.00036826,0.000 06701,-0.00054522,-0.00044468,0.00013756,0.00337377,0.00193697,-0.0004 2818,0.00100064,-0.00035415,0.00872793,-0.02083115,-0.00123633,0.00050 767,-0.00054254,0.00056490,-0.00001274,0.00021494,-0.00054381,-0.00144 234,0.00014587,-0.00102177,-0.00691890,-0.00170459,0.00300632,-0.00246 777,-0.00372898,-0.02225895,0.02441939,0.00107981,0.00076778,-0.000027 21,0.00011240,0.00003287,-0.00040967,-0.00054990,-0.00125025,0.0015294 8,0.00449728,0.01985164,-0.02396704,-0.01420502,-0.00364388,-0.0043798 9,0.00150066,0.00063516,-0.00027677,0.00030020,-0.00019625,0.00008130, 0.00012085,0.00003777,0.00001229,0.00000357,-0.00018270,-0.00013532,-0 .00008763,0.00029408,0.00005980,0.03700866,-0.00373091,0.00819804,-0.0 0183329,0.00002435,-0.00038803,-0.00082975,-0.00022911,0.00021684,-0.0 0002897,0.00014569,-0.00020281,0.00015554,0.00032743,0.00007356,0.0001 3286,-0.00036602,0.00037915,-0.00033803,0.00428066,-0.01265784,-0.0008 6127,0.00051527,0.01376397,-0.00117527,-0.00056308,-0.00002455,0.00001 149,-0.00000841,0.00001732,-0.00005549,0.00008176,-0.00005860,0.000258 55,0.00008034,0.00003768,0.00028461,-0.00022558,0.00016681,-0.01858640 ,-0.04415652,-0.08772391,-0.00054068,0.00178439,0.00224530,-0.00094556 ,-0.00045960,-0.00037915,-0.00013869,0.00007075,-0.00002362,-0.0000312 9,-0.00003211,0.00000490,0.00012685,0.00012588,0.00001629,0.00009480,- 0.00003300,0.00006502,-0.02027189,0.00111868,0.01788495,0.02248090,-0. 00086130,0.00073247,0.00016533,-0.00015797,0.00029818,0.00023553,0.000 02557,-0.00000931,-0.00001678,0.00000097,0.00004681,-0.00001482,-0.000 03556,-0.00014127,-0.00006572,0.00006578,-0.00019790,-0.00004941,0.004 01936,0.00508920,0.04209054,-0.00192775,-0.00533829,-0.00343628,-0.003 47721,-0.00487793,0.00035025,0.00049914,-0.00009516,0.00006659,0.00000 249,0.00000225,-0.00002455,-0.00002016,0.00003203,-0.00011660,-0.00003 953,-0.00004909,0.00002131,-0.00006285,-0.00005712,0.02098860,0.043934 31,0.07977124,-0.01854521,-0.04122083,-0.07674689,-0.00824865,-0.00260 148,0.00746463,-0.00002491,0.00025692,-0.00203003,-0.00014009,0.000097 47,-0.00001198,0.00008887,-0.00000669,-0.00003497,0.00026592,-0.000094 23,0.00023524,-0.00011322,0.00011649,0.00019708,-0.00065104,-0.0000161 4,0.00228487,0.00039509,-0.00016274,-0.00047146,0.00897774,-0.00125909 ,0.00638488,0.03508659,0.00020504,-0.00042605,0.00096350,-0.00001651,- 0.00001138,0.00000671,-0.00004506,-0.00002793,0.00000166,-0.00014324,0 .00006815,-0.00023124,0.00000953,-0.00009194,-0.00016079,-0.00142052,0 .00004394,0.00121721,0.00038347,-0.00006541,-0.00043584,0.00306919,-0. 00400241,0.01013754,0.03695414,0.05335774,-0.00036065,-0.00103167,-0.0 0109740,-0.00004237,-0.00007828,-0.00001056,-0.00004772,-0.00001705,-0 .00003231,0.00025370,-0.00029143,-0.00012464,0.00005512,0.00001835,0.0 0006924,-0.00235334,-0.00130033,-0.00295035,-0.00068818,-0.00053572,0. 00077076,-0.00724207,-0.03413479,-0.05283591,-0.00178809,-0.00068341,- 0.00580815,-0.00128090,0.00085006,-0.00026158,0.00029828,-0.00015489,0 .00021363,-0.00007079,-0.00012786,0.00004142,-0.00004248,0.00006580,-0 .00000360,-0.00032476,0.00027662,-0.00002793,-0.00371836,-0.00155463,- 0.00004604,-0.00116953,-0.00096634,0.00116734,-0.00054973,-0.00078282, 0.00028796,0.00864636,0.00001941,0.01612602,-0.03302873,0.00173031,-0. 00007116,0.00082998,-0.00007296,0.00004500,0.00001306,0.00013699,-0.00 002836,-0.00005197,0.00022934,-0.00004996,-0.00003372,0.00039267,-0.00 052275,0.00039882,-0.00382370,-0.00075205,0.00096846,-0.00103072,-0.00 041449,0.00082048,-0.00065880,-0.00187183,0.00041677,0.00307745,-0.012 46041,-0.00628759,-0.03433867,0.03492680,-0.00154468,0.00303679,-0.002 21521,-0.00002469,-0.00013420,0.00017472,-0.00031284,0.00008216,-0.000 19589,0.00026735,-0.00010665,0.00007360,-0.00015260,0.00043069,0.00074 390,0.00458972,0.00426417,-0.00299964,-0.00058029,-0.00058813,0.001249 90,-0.00039132,-0.00231302,0.00285344,0.00443695,0.02966685,-0.0346116 2,0.01585856,-0.00229456,-0.04481840,-0.00106724,-0.02880285,-0.100206 40,0.00258546,0.00142857,0.00231461,0.05072627,0.00022006,0.00862536,0 .00491729,-0.01378058,-0.07937058,-0.00096368,0.00637564,0.00946339,-0 .01686786,-0.08567779,-0.20163908,0.00003578,0.00063350,0.00054227,0.0 0365138,0.00264826,0.00545702,-0.00143962,0.00004583,-0.00057105,0.000 07096,-0.00247703,0.00317851,0.00247077,0.00335929,-0.00551929,0.00009 895,-0.00036469,-0.00079218,-0.00467680,-0.00047896,0.00632292,0.00076 758,0.01274105,-0.02168575,-0.00050657,-0.00024415,0.00014271,-0.00018 435,0.00020933,-0.00148491,-0.00258848,-0.00113366,0.00144911,0.003273 28,0.00017415,0.00018392,0.00006399,-0.00154007,0.00008417,-0.00026773 ,0.00029777,0.00559602,-0.01059829,0.00080530,-0.00542884,0.00006005,0 .00001440,0.00014143,0.00160532,0.00102844,0.00002878,-0.00238404,-0.0 1261309,0.01736484,0.00022763,0.01121090,-0.01699357,0.00068887,-0.004 35258,-0.00791349,-0.04538398,0.01030012,0.02107846,0.00164937,-0.0001 0523,0.00359830,-0.00106989,0.00005976,0.00006777,0.04865651,0.0003336 3,-0.00278034,-0.00096593,0.01019511,0.04976364,0.10729142,-0.00423473 ,-0.00219805,-0.00251987,0.00004197,-0.00001031,0.00031158,-0.00545878 ,-0.04293910,0.00115081,-0.00605455,-0.00284836,0.02353013,0.10980060, 0.15599029,-0.00696275,-0.00481867,-0.00248368,0.00002147,-0.00039663, -0.00004129,-0.01730055,-0.09947897,-0.15527200,0.00044128,-0.00174957 ,0.00178238,-0.01181728,0.00327065,-0.00548229,-0.00049622,-0.00040865 ,-0.00124002,0.00079263,0.00019374,0.00037473,-0.00270168,-0.00068583, -0.00023448,0.01441693,0.00037731,-0.00051525,0.00010040,0.00340973,0. 02142225,-0.02895897,-0.00237822,-0.00095956,0.00091989,0.00015644,-0. 00035678,0.00003847,-0.00095235,-0.00184603,0.00060749,-0.00074343,-0. 01737840,-0.00019749,0.00183235,-0.00045595,-0.00625641,-0.02651662,0. 03315058,0.00260717,0.00188124,0.00083210,-0.00020323,-0.00000361,-0.0 0050332,-0.00135129,-0.00408806,0.00402668,0.00504308,0.02697604,-0.03 731144,0.00233137,-0.00498407,-0.00629828,0.00178278,0.00090512,0.0013 2634,-0.00023455,-0.00022034,-0.00021759,0.00017728,0.00003859,-0.0000 4488,-0.00205041,0.00002439,-0.00105844,-0.00075848,0.00025803,0.00050 366,0.06461863,-0.00427639,0.00871364,0.00166845,-0.00000957,-0.001898 81,-0.00124637,-0.00056531,0.00052086,0.00037194,0.00002343,-0.0001239 9,-0.00000823,0.00104549,-0.00000011,0.00063244,0.00041011,-0.00018893 ,-0.00025505,0.00095524,-0.01791527,0.00346639,0.00787958,0.02062155,- 0.00106684,-0.00139326,-0.00089259,-0.00029729,0.00033051,0.00031005,0 .00000640,-0.00003655,0.00000381,0.00137923,0.00003469,0.00022275,-0.0 0009055,0.00004068,-0.00000838,-0.05780576,-0.12744961,-0.27296529,0.0 0042643,0.00279878,0.00764474,-0.00149209,-0.00032907,-0.00079307,-0.0 0006140,0.00020443,0.00012663,-0.00000446,-0.00002955,0.00000479,-0.00 015223,-0.00021094,0.00007963,0.00015676,-0.00002700,0.00001820,-0.064 06977,0.00156343,0.05131992,0.06530891,-0.00323804,-0.00164931,-0.0002 9269,0.00012348,0.00034867,0.00035832,0.00013405,-0.00017164,-0.000083 29,0.00000469,0.00004431,0.00000635,0.00036415,0.00010366,-0.00008303, -0.00003365,-0.00007572,0.00004399,0.00807101,0.01366404,0.12130100,-0 .00346716,-0.01129835,-0.00808298,-0.00851330,-0.01221670,0.00050984,0 .00085782,0.00006523,0.00015958,-0.00013977,0.00004911,-0.00003420,-0. 00000667,0.00001464,-0.00004402,-0.00006861,-0.00012742,-0.00006081,-0 .00004064,-0.00007097,0.06579931,0.12786727,0.25655027,-0.05716989,-0. 12015111,-0.24651406,-0.01747095,0.00477984,0.00647980,0.00005496,-0.0 0194391,-0.00421540,-0.00032029,0.00033974,0.00035665,-0.00003545,0.00 003594,0.00008191,0.00048127,0.00015539,0.00093803,-0.00006688,-0.0000 5006,0.00005535,-0.00115090,0.00068028,0.00587190,0.00108419,-0.000459 73,-0.00236527,0.01803394,0.00531728,0.01806257,0.04214376,0.00173794, -0.00127375,0.00002315,0.00027087,0.00012512,-0.00010471,0.00002069,0. 00001988,0.00005255,-0.00098469,-0.00027219,-0.00040106,-0.00007087,0. 00006009,-0.00005445,-0.00316977,-0.00166133,-0.00049051,0.00034334,-0 .00010114,-0.00094549,-0.00325910,-0.01403285,0.00969650,0.04526402,0. 06793400,0.00129517,-0.00348533,-0.00193040,-0.00004854,0.00017802,0.0 0001594,-0.00002880,-0.00001324,-0.00005799,0.00019214,-0.00038555,0.0 0039760,-0.00006394,0.00010306,0.00008092,-0.00372952,-0.00401865,-0.0 0264880,-0.00072771,-0.00029631,0.00105190,-0.00694628,-0.03792241,-0. 06717876,-0.00439023,0.00398424,-0.00362751,0.00007684,-0.00149998,0.0 0194539,-0.00019599,0.00039563,-0.00026281,0.00014602,-0.00003562,0.00 000672,-0.00011783,-0.00016020,-0.00016386,0.00003293,-0.00005045,-0.0 0021904,-0.00064594,0.00017329,-0.00278340,-0.00119635,-0.00149880,0.0 0128844,-0.00060990,-0.00020570,0.00036098,0.00690045,0.00334073,0.014 74887,-0.01890339,0.00091242,-0.00087947,-0.00036843,-0.00016549,-0.00 000080,0.00011693,0.00011595,-0.00000839,-0.00004137,0.00008411,0.0001 7884,0.00019238,-0.00018250,-0.00016167,0.00018417,-0.00187819,-0.0011 1008,-0.00021653,-0.00084625,-0.00086452,0.00114049,-0.00027839,-0.000 92640,0.00057639,-0.00110241,-0.01097638,-0.00416132,-0.01763060,0.018 35922,-0.00038716,0.00094782,-0.00055912,0.00015900,-0.00010102,0.0000 6659,-0.00009619,0.00004783,0.00004267,0.00029344,-0.00013069,0.000135 43,-0.00002810,0.00021357,0.00025978,0.00152515,0.00243782,-0.00119338 ,-0.00050323,-0.00080324,0.00119800,-0.00025669,-0.00230085,0.00233559 ,0.00345510,0.01731936,-0.02064478,-0.00584547,-0.00495213,-0.01768653 ,0.00271255,0.00383470,-0.04764273,0.00935837,0.01723887,-0.00855327,0 .12223608,-0.00183826,0.00441148,0.00075020,-0.05565572,-0.23015804,0. 00267735,-0.00950722,0.01554110,0.02759418,0.18066129,-0.36817061,-0.0 0270017,0.00008203,0.00014451,0.00080611,-0.00092608,-0.00197781,-0.00 090436,0.00019602,-0.00197205,0.00114103,-0.01313999,0.00650739,-0.004 35887,0.00655934,-0.00186851,-0.00045330,0.00127883,-0.00018405,0.0065 1631,-0.00204055,0.00893333,-0.00117168,0.00422220,-0.01168595,0.00030 997,-0.00110419,0.00041989,-0.00478111,0.00036867,-0.00260013,0.000991 33,0.00055671,0.00042163,0.00076712,0.00031859,0.00044172,-0.00059671, -0.00449701,-0.00050052,-0.00162295,0.00367316,0.00457893,-0.00471907, -0.00024904,-0.00385133,-0.00009388,-0.00013873,0.00013669,0.00023569, 0.00050355,0.00085326,-0.00215244,-0.00629029,0.00578586,0.00078853,0. 00577451,-0.00655457,0.00049773,-0.00383202,-0.00452115,-0.03255945,0. 01449168,0.01585786,0.00137687,0.00227094,0.00259039,-0.00048352,-0.00 002628,-0.00027896,0.03152397,0.00112334,-0.00034864,-0.00049044,0.013 62700,0.04280426,0.06783892,-0.00230507,-0.00174841,-0.00057064,0.0002 1968,0.00027142,-0.00041523,-0.01051098,-0.03397751,0.00015902,-0.0009 2278,-0.00243520,0.01203532,0.05734642,0.10278894,-0.00037463,-0.00051 545,-0.00199823,0.00030181,0.00052180,0.00050964,-0.01355712,-0.063597 07,-0.09484195,0.00212085,-0.01184345,0.01186912,-0.09425880,0.0434978 4,-0.04035173,-0.00005381,0.00323340,-0.00809767,0.00308073,0.00096059 ,0.00123367,0.00082501,-0.00250617,0.00117310,0.09186521,0.00366349,-0 .00583751,-0.00013843,0.03915935,0.17806276,-0.23330319,-0.00718737,-0 .00606329,0.00258427,-0.00032962,-0.00098953,0.00045087,-0.00255246,-0 .00649229,0.00717788,-0.03279189,-0.15778879,-0.00319461,0.00982673,-0 .00364388,-0.03836776,-0.23661126,0.24260669,0.00546104,0.00599946,-0. 00155186,0.00106995,0.00060975,-0.00039298,-0.00105434,-0.00219073,-0. 00477430,0.03584607,0.22285585,-0.23223970,0.00274976,0.00043683,-0.00 120166,0.00147374,0.00243938,-0.00184000,-0.00020510,-0.00055969,0.000 40171,-0.00015687,0.00012530,0.00005472,-0.00122575,0.00040940,-0.0001 6212,-0.00430953,0.00008307,0.00121957,0.00435519,-0.00001159,0.001492 93,-0.00057230,-0.00069321,0.00049605,0.00104996,0.00032615,0.00068233 ,-0.00043389,0.00027964,-0.00000258,0.00002206,0.00012653,-0.00077570, 0.00026730,0.00146156,-0.00092751,-0.00074074,-0.00124356,-0.00033208, 0.00063042,0.00091969,0.00271793,-0.00028156,-0.00050050,-0.00058034,- 0.00003348,-0.00013845,0.00038675,-0.00020954,0.00005228,-0.00003205,0 .00068270,-0.00024261,0.00023571,-0.00085110,0.00008603,-0.00005738,-0 .00202811,-0.00571221,-0.01153594,0.00003679,0.00006002,0.00059394,0.0 0005864,0.00000412,-0.00014830,-0.00004044,0.00008333,0.00006572,-0.00 000914,0.00001286,-0.00001035,-0.00013127,-0.00014798,0.00011954,0.000 01835,-0.00018043,-0.00010673,-0.00202231,0.00010276,0.00165457,0.0020 7582,-0.00026141,-0.00006436,0.00006017,-0.00019815,-0.00002778,-0.000 15404,0.00001795,-0.00004505,-0.00006876,0.00002702,-0.00001325,0.0000 0921,0.00023231,0.00017507,-0.00005758,-0.00005096,0.00003952,0.000251 03,0.00026420,0.00063506,0.00444777,0.00004670,-0.00038048,-0.00040940 ,-0.00041210,-0.00022716,0.00023016,0.00007087,0.00023583,0.00006286,0 .00004969,-0.00005343,0.00000494,0.00000890,0.00000178,-0.00017060,-0. 00002729,0.00004918,-0.00002814,-0.00005078,-0.00025579,0.00266543,0.0 0498547,0.00999096,-0.00208926,-0.00452706,-0.00971682,-0.00391767,0.0 0292221,0.00119298,0.00045916,-0.00102680,-0.00213926,0.00007285,0.000 15845,-0.00000372,0.00008691,-0.00005591,-0.00007272,0.00042508,0.0002 2201,0.00051060,-0.00050795,-0.00026489,0.00037959,0.00004824,0.000291 68,0.00088545,0.00026261,-0.00006434,-0.00017845,0.00294908,0.00179810 ,0.00513439,0.01186190,0.00056139,-0.00072969,0.00063541,0.00003747,0. 00005282,0.00001421,0.00004570,-0.00008407,-0.00000410,-0.00060557,0.0 0004508,-0.00037102,0.00052547,-0.00010682,-0.00049114,-0.00018617,-0. 00027006,-0.00027255,0.00003106,-0.00006945,-0.00006700,-0.00196392,-0 .00326565,0.00070383,0.01170379,0.01916960,0.00074430,-0.00103422,-0.0 0150532,0.00008986,0.00011686,0.00006359,-0.00000810,-0.00003646,-0.00 009322,0.00011579,-0.00015838,0.00016501,-0.00055165,0.00007333,0.0001 7794,-0.00038159,-0.00044996,-0.00021308,-0.00001503,-0.00003175,-0.00 002772,-0.00065989,-0.01067491,-0.01762277,-0.00261015,0.00099181,-0.0 0265690,-0.00279274,-0.00135484,0.00292784,0.00065659,0.00064148,-0.00 026939,0.00019458,-0.00026226,0.00029573,-0.00024867,-0.00013123,-0.00 020554,0.00121993,0.00040075,-0.00125279,-0.00070736,-0.00063996,-0.00 044937,-0.00024906,-0.00001332,-0.00008753,0.00012168,-0.00024354,-0.0 0003753,0.00441519,-0.00003617,0.01442856,-0.01585012,0.00359747,-0.00 086591,-0.00123932,-0.00027759,-0.00012411,-0.00026658,0.00018543,0.00 014921,0.00008815,0.00040585,0.00004672,0.00015049,-0.00248639,0.00010 345,0.00049105,-0.00176878,-0.00099844,0.00136056,-0.00001244,-0.00024 928,-0.00003068,-0.00021849,-0.00070654,0.00049169,0.00061112,-0.01178 366,-0.00273198,-0.01658291,0.01656770,-0.00015337,0.00085420,-0.00070 287,-0.00004825,-0.00022617,0.00030399,-0.00018899,0.00000795,-0.00021 441,0.00033544,-0.00014653,0.00030120,-0.00024169,0.00026417,0.0001312 7,0.00127205,0.00158431,-0.00091256,-0.00006412,0.00007103,0.00000318, 0.00008541,-0.00063081,-0.00011403,0.00173547,0.01480477,-0.01536347,- 0.00059221,-0.02101086,-0.06925817,0.00080913,0.00653088,-0.16522673,0 .01655736,-0.00395232,0.00668088,0.01815008,-0.00547350,0.01328195,-0. 00093800,-0.02667966,-0.07486212,-0.00076118,0.00405802,0.01937223,-0. 02356056,-0.07341627,-0.21294298,-0.00127181,-0.00030852,-0.00028345,0 .00424480,0.00062941,0.00341817,-0.00308160,-0.00021066,-0.00054861,0. 00006610,-0.00195428,0.00221929,0.00255224,0.00008046,0.00026509,-0.00 038453,-0.00023887,-0.00052184,-0.00230623,0.00065690,0.00289974,0.000 15032,0.00108688,-0.00147195,0.00002557,-0.00013789,0.00022079,0.00020 576,0.00038547,-0.00028388,0.00023568,-0.00011180,0.00046391,-0.000497 23,-0.00000071,0.00015862,0.00012935,-0.00050585,-0.00022421,-0.000351 45,0.00044641,0.00044938,-0.00027162,0.00006120,-0.00029969,-0.0001398 6,-0.00002125,0.00007644,0.00036309,0.00010047,-0.00020098,-0.00009025 ,-0.00043310,0.00013769,-0.00018315,0.00010438,-0.00018969,-0.00099362 ,-0.00164092,-0.00763503,-0.03256881,0.02501817,0.02412571,0.00079878, 0.00061755,0.00308742,-0.00046440,0.00016024,-0.00004885,0.03405235,0. 00527637,-0.00563333,-0.00101220,0.01998374,0.04651524,0.09923842,-0.0 0201776,-0.00236395,-0.00229403,0.00000508,0.00027366,0.00020948,-0.02 337501,-0.03551390,0.00551391,-0.01030319,-0.00288598,0.01833508,0.106 95394,0.15547922,-0.00384090,-0.00438389,-0.00138228,-0.00028227,0.000 21605,0.00023903,-0.01869885,-0.09248014,-0.15224341,-0.00029532,0.000 01043,0.00196809,-0.00588691,0.00773754,-0.00327955,0.00060539,0.00045 444,-0.00081398,0.00008780,0.00000303,0.00004989,-0.00158383,0.0005203 5,-0.00095729,0.00674993,0.00365836,-0.00185347,-0.00034414,0.00465711 ,0.01977303,-0.03226050,0.00065460,-0.00011118,0.00080352,-0.00014280, -0.00028780,0.00005685,-0.00002739,-0.00288536,0.00060031,-0.00859474, -0.01425729,-0.00229479,0.00347997,0.00016994,-0.00051576,-0.03278061, 0.03799382,0.00053702,0.00097978,-0.00013730,0.00021452,0.00027005,0.0 0002256,-0.00137217,-0.00358745,0.00200791,0.00321461,0.03108616,-0.03 914169,0.01111367,0.00013208,-0.00519448,-0.00011185,0.00049662,0.0008 5082,-0.00033162,0.00007912,-0.00009925,0.00010445,0.00004284,-0.00002 228,-0.00050782,-0.00017590,-0.00067637,-0.00040860,0.00031890,0.00031 628,0.00821681,-0.00074903,0.00643378,-0.00035319,-0.00052564,-0.00055 155,-0.00057776,0.00014623,0.00044490,0.00025813,0.00005448,-0.0000624 3,-0.00002866,0.00136192,-0.00031952,0.00049334,0.00026264,-0.00027772 ,-0.00021301,-0.00230571,-0.00771183,0.00230652,0.00377129,0.00992472, -0.00108790,-0.00020298,-0.00098524,0.00012502,0.00010586,0.00015734,- 0.00002458,-0.00003259,-0.00002294,0.00115186,-0.00021211,0.00019431,0 .00009961,0.00010517,0.00014286,-0.01492165,-0.04034936,-0.09107226,-0 .00108173,0.00076400,0.00377399,-0.00031480,-0.00066562,-0.00062739,-0 .00002697,0.00019147,0.00010734,0.00002768,-0.00002625,-0.00000624,-0. 00030528,0.00043573,0.00051298,0.00013893,0.00002535,0.00001461,-0.018 28722,-0.00120871,0.01104562,0.01938287,-0.00315878,-0.00116627,0.0004 3421,-0.00001215,0.00042842,0.00041192,0.00010502,-0.00014914,-0.00004 268,-0.00003162,0.00004393,0.00002025,-0.00032730,0.00014244,-0.000304 36,-0.00005191,-0.00000054,-0.00001245,0.00313366,0.00642629,0.0370316 0,0.00060206,-0.00532561,-0.00428578,-0.00376228,-0.00359476,0.0009268 0,0.00074210,0.00022519,0.00014071,-0.00001828,0.00000375,-0.00001562, -0.00001574,-0.00000306,-0.00112764,0.00019676,0.00001645,0.00006036,- 0.00005455,-0.00005360,0.01899506,0.04028290,0.08329695,-0.01423789,-0 .03689256,-0.08046299,-0.01240263,0.01090575,0.00643558,-0.00144090,0. 00042869,-0.00389869,-0.00044824,0.00042737,0.00005002,0.00005857,-0.0 0009129,-0.00000713,0.00193619,-0.00078262,0.00045090,-0.00035685,0.00 013895,0.00016222,-0.00017754,0.00142104,0.00406267,0.00064440,0.00016 933,-0.00055691,0.01360524,0.00897262,0.02016143,0.04990108,0.00564852 ,-0.00309266,0.00049849,0.00027346,-0.00012064,-0.00008665,-0.00008049 ,-0.00000702,0.00002719,-0.00207792,-0.00016063,-0.00070520,0.00024516 ,0.00006803,0.00042527,-0.00042553,-0.00140629,-0.00109481,0.00009663, -0.00045274,-0.00082701,-0.01347017,-0.01219747,0.00395508,0.05537348, 0.08504904,0.00463736,-0.00681777,-0.00131194,-0.00029142,0.00007446,0 .00016462,0.00002574,-0.00007154,-0.00012184,0.00030665,-0.00045862,-0 .00103615,-0.00011579,-0.00018791,-0.00031484,-0.00117615,-0.00288320, -0.00131148,-0.00058392,-0.00036394,0.00030030,-0.00689903,-0.04573962 ,-0.08419567,-0.01105928,0.01523825,-0.00677550,0.00116526,-0.00187712 ,0.00401655,-0.00072444,0.00042634,-0.00025502,0.00021611,-0.00008962, 0.00008477,-0.00036356,0.00013002,-0.00035720,0.00094946,-0.00068834,- 0.00027655,0.00038972,0.00154279,-0.00275718,-0.00017790,-0.00042832,0 .00010091,-0.00141824,0.00081773,0.00014148,0.01102287,0.01269620,0.03 842407,-0.05441408,0.00334054,-0.00348740,-0.00015312,-0.00000931,-0.0 0008531,0.00012842,-0.00000163,-0.00004446,-0.00003561,0.00029065,-0.0 0005465,-0.00008685,-0.00058694,-0.00016771,0.00035228,-0.00129607,-0. 00297563,0.00087793,-0.00021465,0.00005320,0.00034867,0.00085295,-0.00 279202,0.00107466,-0.01507174,-0.02887008,-0.00471851,-0.05888805,0.05 763693,-0.00347275,0.00570221,-0.00052906,0.00013478,-0.00003004,0.000 15002,-0.00013547,0.00002310,0.00006279,0.00021090,0.00039989,-0.00038 910,-0.00022597,0.00019509,-0.00068967,0.00192802,0.00337082,-0.000324 27,0.00000089,-0.00028200,0.00027178,0.00020037,-0.00239873,0.00277795 ,0.00607773,0.05190771,-0.05896737,0.01731548,-0.02697289,-0.15282462, 0.03632090,0.16246324,-0.19649258,0.01060836,-0.00199645,0.00489070,-0 .00503561,0.00297068,0.00264627,-0.00796779,0.00066343,-0.01558662,-0. 00601626,-0.00235440,0.00405787,-0.00290374,0.00271641,-0.02767484,-0. 00031707,0.00046496,-0.00056463,0.00142355,-0.00090630,-0.00000408,0.0 0000840,-0.00028992,-0.00042130,0.00027926,-0.00041262,0.00073425,-0.0 0014963,0.00052478,-0.00071005,-0.00016379,0.00023906,-0.00025966,-0.0 0005131,-0.00043192,0.00106001,0.00050445,0.00038906,0.00011663,-0.000 20833,-0.00044593,0.00018140,0.00007312,0.00046002,-0.00029253,0.00012 151,-0.00062328,0.00031604,-0.00023827,0.00021841,0.00008327,-0.000004 38,-0.00040236,-0.00033485,0.00001316,-0.00024044,0.00067097,-0.000315 77,0.00035163,-0.00038508,-0.00028180,-0.00005527,-0.00007629,0.000325 99,0.00012954,-0.00003139,-0.00005542,-0.00025407,-0.00025957,-0.00023 603,0.00014680,0.00011941,0.00001288,-0.00020254,-0.00084226,-0.002306 37,0.00250456,0.00457677,0.00011346,-0.00000950,0.00028869,-0.00007142 ,-0.00003276,0.00001400,0.00220499,0.00092724,-0.00098215,0.00039772,0 .00109356,0.00609564,0.00937579,-0.00024916,-0.00020366,-0.00000030,-0 .00005582,-0.00000793,-0.00005133,-0.00134946,-0.00469407,0.00057381,- 0.00030984,-0.00010851,0.00340627,0.00872242,0.01223166,-0.00035346,-0 .00030281,-0.00045501,0.00006074,0.00008110,0.00004714,-0.00381521,-0. 00874103,-0.01131464,-0.00224392,-0.00025962,0.00111620,-0.00251753,0. 00163472,-0.00299303,-0.00022757,0.00020059,-0.00044936,0.00015373,0.0 0009938,-0.00003584,0.00008925,-0.00040988,0.00026938,0.00282521,0.002 50491,-0.00064867,-0.00050523,0.00069036,0.00993737,-0.00995761,-0.000 23046,-0.00000382,-0.00004333,0.00020868,-0.00013700,0.00010875,-0.000 43357,-0.00043952,0.00052760,-0.00122014,-0.00852566,-0.00011430,0.000 90416,0.00003960,-0.00171222,-0.01052811,0.01075471,-0.00002519,0.0003 0378,-0.00031239,0.00011525,0.00002838,-0.00001294,-0.00036956,-0.0005 7878,-0.00039906,0.00230274,0.00964671,-0.00996759,0.01221261,-0.00295 145,-0.02928516,0.00015717,0.00001535,-0.00088118,0.00004577,0.0002189 1,0.00031688,0.00002683,-0.00002798,-0.00010186,0.00004082,-0.00009931 ,0.00027084,0.00013703,0.00011502,-0.00007545,0.07204105,-0.01247291,0 .01614197,-0.01168681,-0.00134110,-0.00131486,-0.00031818,-0.00030570, 0.00079175,0.00004381,0.00017424,-0.00004691,-0.00011768,-0.00000284,0 .00035211,0.00041268,-0.00018619,0.00038279,-0.00002308,0.01862130,-0. 02340472,0.02233290,0.00971112,0.04546154,-0.00160829,-0.00050793,-0.0 0014676,0.00005454,0.00004941,0.00009981,-0.00004357,-0.00000798,0.000 00635,0.00013507,-0.00002517,-0.00007818,0.00018208,0.00002843,0.00006 569,-0.05938549,-0.16641506,-0.43045628,0.00152604,0.00260081,0.015377 62,-0.00279167,-0.00073277,0.00024163,-0.00002849,0.00003677,-0.000119 20,0.00001519,0.00003833,-0.00000434,0.00028763,0.00020173,0.00012470, 0.00025273,-0.00002990,0.00015215,-0.07860750,-0.00403644,0.04687555,0 .08018379,-0.00640695,-0.00081157,0.00112729,0.00022001,0.00085612,0.0 0003099,0.00032987,-0.00025502,-0.00005840,-0.00003716,0.00002480,0.00 006210,-0.00005084,-0.00032788,-0.00033188,0.00006432,-0.00012335,-0.0 0000713,0.00458896,0.01713253,0.15428370,0.00226759,-0.01480014,-0.016 02108,-0.01311124,-0.01801192,0.00061509,0.00121443,0.00034119,0.00021 646,-0.00032271,0.00007177,-0.00007053,0.00002314,0.00007376,-0.000196 43,-0.00004560,-0.00007908,-0.00000411,-0.00018733,-0.00012440,0.08014 282,0.17101653,0.38417862,-0.06326685,-0.15730951,-0.36410922,0.000482 28,0.00077772,0.00218965,0.00002614,-0.00027472,-0.00106293,0.00011415 ,-0.00008242,-0.00002022,-0.00011683,0.00004262,0.00011361,-0.00002386 ,-0.00002605,0.00003387,-0.00012718,0.00004375,0.00003460,-0.00547569, -0.00267700,0.00290980,0.00271243,0.00098507,-0.00246328,0.00350376,0. 00406532,0.00741801,0.00945532,0.00001472,0.00076236,-0.00009954,0.000 37128,-0.00019577,-0.00003389,-0.00001107,0.00004485,0.00008594,-0.000 17821,-0.00012365,-0.00012177,-0.00002614,0.00015474,-0.00013884,-0.00 515737,0.00036483,-0.00123832,0.00068044,-0.00026182,-0.00072679,0.002 07824,-0.00370612,0.00466372,0.00498675,0.01717831,-0.00045965,0.00008 757,-0.00050932,0.00002217,-0.00008886,-0.00002255,0.00002284,0.000020 79,-0.00003288,0.00009454,-0.00017844,0.00004397,-0.00008715,-0.000141 74,0.00018529,-0.00435002,-0.00298547,0.00248937,0.00008240,0.00038162 ,-0.00138604,-0.00070556,-0.00655861,-0.02010668,-0.03938833,0.0289853 9,-0.02938441,0.00036284,-0.00633497,0.00933534,-0.00125364,0.00043670 ,-0.00062218,0.00024448,-0.00004683,0.00026169,-0.00034739,-0.00003285 ,-0.00057094,0.00165825,-0.00164865,-0.00030802,-0.00057809,0.00222664 ,-0.01145261,-0.00355015,-0.00196088,0.00104791,-0.00109521,-0.0018372 1,0.00071671,0.04394725,0.03545609,0.12939878,-0.15355861,0.00147046,- 0.00379568,0.00074300,0.00024117,-0.00040749,0.00021169,-0.00002130,0. 00008789,-0.00005479,-0.00024485,0.00033110,0.00006353,0.00010297,-0.0 0059689,0.00039291,-0.01532342,-0.01039951,0.00412179,-0.00102656,-0.0 0143368,-0.00055091,-0.00086721,-0.00445742,0.00447639,-0.01978734,-0. 10872710,-0.04129411,-0.16247357,0.14821164,-0.00250285,0.00656538,-0. 00008314,0.00020517,0.00009658,-0.00003931,-0.00005361,0.00001477,0.00 016641,0.00011438,-0.00015286,0.00011170,-0.00030091,0.00052374,-0.000 22893,0.01334861,0.01007328,-0.00162020,0.00053632,0.00182121,-0.00095 469,-0.00102953,-0.00062350,0.00216053,0.03097652,0.14415498,-0.147724 02,0.08536025,-0.03557761,-0.16378260,-0.00663363,-0.11260701,-0.40908 193,0.00815728,0.00554731,-0.00388267,-0.00427876,0.02002259,-0.007886 31,0.00577376,-0.01102311,-0.00319345,0.00470410,0.00126010,0.01643775 ,0.00303038,0.00298835,-0.02891406,-0.00032957,-0.00044921,0.00081196, 0.00182015,-0.00127858,-0.00008502,0.00098881,-0.00051213,0.00023189,- 0.00061268,-0.00022128,0.00074460,-0.00012600,-0.00025630,-0.00044928, 0.00044029,0.00019311,-0.00046692,-0.00013993,-0.00016377,0.00100251,- 0.00041429,0.00050605,0.00014370,-0.00018891,-0.00014151,0.00004551,-0 .00011067,0.00023668,-0.00021960,0.00011868,-0.00026314,0.00015639,-0. 00010169,0.00013604,0.00011997,0.00017094,-0.00029419,-0.00016176,0.00 001317,0.00006140,0.00035072,-0.00025119,0.00019039,-0.00025947,-0.000 20797,-0.00007957,0.00001602,0.00022918,-0.00004843,0.00020157,-0.0000 8781,-0.00024739,-0.00034521,-0.00010616,0.00022034,0.00025722,-0.0031 6974,0.00096989,-0.00179634,-0.00010408,0.00032840,0.00214093,-0.00014 312,0.00016596,0.00036359,-0.00004326,-0.00001449,0.00001411,0.0006031 8,0.00348170,-0.00183173,0.00129173,-0.00095432,0.00564063,0.00594793, 0.00013824,0.00006646,0.00006237,0.00004552,-0.00003615,-0.00006551,-0 .00032257,-0.00412538,0.00103889,-0.00131566,-0.00000334,0.00020108,0. 00648770,0.00817086,0.00018416,-0.00012304,-0.00041378,0.00005220,0.00 000586,-0.00000368,-0.00135999,-0.00595720,-0.00740822,-0.00190089,0.0 0054364,0.00192310,-0.00165057,0.00140114,-0.00299855,-0.00018124,0.00 015310,-0.00040793,0.00017528,0.00007624,-0.00006562,0.00030253,-0.000 32333,0.00005687,0.00239905,0.00209766,-0.00128424,-0.00184669,-0.0000 1852,0.00944752,-0.00952346,-0.00013068,0.00007916,-0.00014145,0.00015 209,-0.00010678,0.00007462,-0.00036686,-0.00048708,0.00058047,-0.00101 429,-0.00808637,-0.00074101,0.00034767,0.00008170,-0.00193395,-0.00951 727,0.00940514,0.00008053,0.00027934,-0.00032655,0.00011616,0.00001605 ,-0.00005010,-0.00005750,-0.00053963,-0.00046997,0.00217971,0.00972968 ,-0.00879664,0.01459074,-0.00877189,-0.00903523,-0.00341967,0.00089690 ,0.00005433,0.00037991,0.00018376,0.00011675,-0.00002252,0.00005279,-0 .00000464,0.00080153,0.00011066,0.00039920,0.00036551,-0.00007542,-0.0 0005933,0.01006732,-0.02225183,0.01080477,0.00141580,0.00053267,-0.000 94779,-0.00036340,0.00003529,0.00042496,0.00020117,0.00005875,-0.00001 815,-0.00001475,-0.00003990,0.00038751,0.00049996,-0.00009136,0.000341 90,-0.00010675,0.01684603,-0.00864232,-0.02158853,-0.00095600,0.024189 49,0.00001457,-0.00115552,0.00027732,-0.00065349,0.00042140,0.00046385 ,0.00000948,-0.00000191,-0.00000649,-0.00002658,0.00049755,0.00035385, 0.00013714,-0.00003129,-0.00001669,-0.00302650,-0.04769814,-0.14057641 ,-0.01068258,0.00040931,0.00847389,-0.00031815,-0.00064704,-0.00034416 ,-0.00029786,0.00006370,0.00007442,0.00001161,0.00001285,0.00000388,0. 00010518,-0.00001969,0.00006125,0.00006619,0.00001655,0.00002429,-0.01 697438,0.00062259,0.01527521,0.02430752,-0.00837705,-0.00107594,0.0035 4448,0.00030229,0.00040312,0.00074186,0.00019762,-0.00000720,-0.000028 42,0.00001017,0.00000818,0.00000965,-0.00019156,0.00008671,-0.00012276 ,-0.00001438,-0.00011312,-0.00000891,0.00702439,0.01124724,0.05318773, -0.00077492,-0.00921138,-0.00389695,-0.00186492,-0.00203865,0.00034530 ,0.00018337,0.00031877,0.00000078,-0.00001647,0.00000172,-0.00001304,0 .00001969,0.00000180,-0.00030828,-0.00005118,-0.00026580,-0.00002731,- 0.00003715,-0.00010551,0.02604248,0.05863628,0.12084446,-0.02244254,-0 .05599320,-0.11762095,-0.06527989,0.01858686,0.01982788,-0.00023106,-0 .00529472,-0.01113312,-0.00159613,0.00054372,0.00013291,0.00010055,-0. 00021075,0.00007343,0.00196719,-0.00228705,-0.00028787,-0.00057378,0.0 0014053,0.00044266,-0.00591991,0.00009232,0.01447731,0.00469838,0.0028 1065,-0.00095108,0.06553586,0.02364641,0.09326170,0.18241610,0.0029233 3,-0.00312879,0.00036666,0.00122882,-0.00085771,-0.00043896,-0.0001443 2,0.00003174,0.00010482,-0.00037963,0.00001629,-0.00045563,-0.00016180 ,0.00003063,-0.00035267,-0.01377162,-0.00945093,-0.00573039,0.00039680 ,-0.00119420,-0.00146035,-0.01306156,-0.07268266,0.03655162,0.18804544 ,0.28748536,0.00359521,-0.00680183,-0.00407364,-0.00008711,-0.00012418 ,-0.00022159,-0.00001207,-0.00016284,-0.00016596,0.00066279,-0.0007371 9,-0.00028018,-0.00030414,0.00063745,0.00026895,-0.01556515,-0.0136049 2,-0.00414874,-0.00082974,-0.00063405,-0.00188179,-0.02361231,-0.16795 599,-0.27242996,-0.02655670,0.01888322,-0.00973447,0.00013553,-0.00464 224,0.00485071,-0.00075977,0.00014259,-0.00032220,0.00006093,-0.000010 27,0.00015160,-0.00031941,0.00013084,-0.00034577,0.00099792,-0.0008010 6,-0.00005156,0.00013146,0.00419544,-0.00461863,-0.00091591,-0.0009872 0,0.00125064,0.00129878,-0.00067641,-0.00039910,0.02592717,0.01733423, 0.07144250,-0.07954643,0.00320580,-0.00091777,-0.00130521,0.00045339,- 0.00058363,0.00006110,-0.00014462,0.00007170,0.00004623,-0.00014924,0. 00028274,0.00040030,-0.00056895,0.00017837,0.00015248,-0.00249559,-0.0 0414718,0.00146656,-0.00008015,-0.00014341,0.00058393,-0.00131999,-0.0 0602609,0.00133810,-0.01623489,-0.06015722,-0.00966681,-0.07302316,0.0 8338051,-0.00145917,0.00225365,-0.00282621,0.00025030,0.00004296,0.000 16226,-0.00002887,-0.00003012,0.00009482,0.00036727,-0.00044888,0.0003 2025,-0.00049328,0.00055781,0.00000966,0.00107810,0.00103476,-0.001380 65,-0.00029649,-0.00069637,0.00074595,0.00103020,-0.00649358,-0.004552 46,0.00921877,0.07680292,-0.07595415,0.00201033,-0.00553793,-0.0266243 7,-0.00094176,-0.00189563,-0.03546765,-0.00545001,0.00730150,0.0001425 7,0.02539129,-0.00238123,0.00832039,-0.00140029,-0.03685767,-0.2143953 6,-0.00035304,-0.00210760,0.02745809,0.00163993,0.00953798,-0.38299106 ,0.00210119,-0.00023511,0.00007160,0.00483277,0.00883761,0.00615843,-0 .00747406,-0.00001130,-0.00027595,0.00077074,0.00159740,0.00267441,0.0 0041059,-0.00508002,-0.00360377,0.00029752,0.00066993,-0.00014313,-0.0 0056216,-0.00067536,0.00924170,0.00028876,0.00227937,0.00169480,0.0000 4355,-0.00037573,0.00030556,-0.00210500,-0.00015778,-0.00279820,0.0014 1616,0.00017221,0.00004062,-0.00002779,-0.00009380,0.00024688,-0.00035 523,-0.00018268,0.00031218,-0.00145029,0.00045338,0.00039352,-0.001873 03,0.00034297,-0.00056526,-0.00020545,-0.00021071,0.00007063,0.0019282 0,0.00087188,0.00086342,-0.00203392,-0.00200793,-0.00082383,0.00029284 ,0.00138532,-0.00017261,-0.00148534,-0.00035971,-0.00207709,-0.0091612 1,0.00988786,0.01647696,-0.00084122,-0.00008088,0.00001046,-0.00013845 ,0.00030600,-0.00005949,0.00833602,0.00488589,-0.00082851,0.00247248,0 .00952877,0.08008839,0.18639051,-0.00269806,0.00004594,-0.00124465,0.0 0024029,0.00034750,-0.00019481,-0.00982299,-0.07217801,0.00337611,-0.0 0597320,-0.01069822,0.00946563,0.13925319,0.19746859,-0.00322968,-0.00 363276,-0.00493397,0.00027854,0.00088950,0.00062865,-0.01343250,-0.158 65436,-0.17104248,-0.00115454,-0.00134304,0.00223313,-0.01026110,0.015 69741,-0.02160838,-0.00001713,0.00255143,0.00001546,0.00049235,-0.0006 5439,-0.00006410,0.00269347,-0.00017832,0.00424538,0.00819504,0.004427 60,-0.00064687,-0.00161452,0.01480191,0.12613908,-0.19267056,-0.000654 88,0.00092407,0.00092114,-0.00046566,-0.00060138,0.00020145,0.00001422 ,-0.00712637,0.02762998,-0.01677969,-0.11804690,-0.00205484,0.00695313 ,-0.00843382,-0.01299328,-0.14722941,0.14827785,-0.00124348,0.00230021 ,-0.00544003,0.00210863,0.00138867,-0.00027995,-0.00181526,-0.02769503 ,-0.01179095,0.01583642,0.16480556,-0.12234760,0.00359417,0.00059733,0 .00005304,-0.00083307,0.00287431,-0.00003234,0.00001280,0.00026721,0.0 0013081,0.00005478,0.00001744,0.00000080,0.00015384,-0.00126865,-0.001 38620,-0.00007342,-0.00124444,0.00115979,-0.00271415,0.00120849,0.0019 1053,-0.00004792,-0.00061283,0.00015434,0.00029612,-0.00029190,0.00004 530,-0.00009612,0.00009658,-0.00000687,0.00002717,0.00040199,-0.000729 89,0.00078033,0.00027243,-0.00043020,-0.00104971,-0.00158660,-0.002261 44,0.00009616,0.00024567,0.00092149,-0.00006272,-0.00024183,-0.0009307 2,-0.00008506,0.00002290,0.00016441,-0.00006769,0.00001623,-0.00000815 ,0.00062690,-0.00011393,0.00019196,-0.00041516,-0.00017182,0.00027992, -0.00051044,-0.00145486,-0.00096654,-0.00019222,0.00013752,-0.00002327 ,0.00012605,0.00007053,0.00030732,-0.00004936,0.00006257,0.00009220,0. 00002087,0.00000898,-0.00002447,0.00015310,-0.00035838,0.00003628,-0.0 0007119,-0.00012126,-0.00031339,-0.00002971,-0.00018848,0.00034908,-0. 00000031,-0.00024697,-0.00008129,-0.00001093,-0.00005993,-0.00022364,- 0.00018093,0.00003037,-0.00005238,-0.00008633,-0.00000879,-0.00000383, 0.00001884,-0.00023127,0.00008415,0.00011106,0.00013569,0.00007131,0.0 0026337,0.00005045,0.00070130,0.00102421,0.00028013,-0.00046767,-0.000 53196,-0.00025016,0.00000721,0.00012766,0.00017280,-0.00007400,0.00003 628,-0.00010017,-0.00005419,0.00000119,-0.00000102,-0.00000885,-0.0001 1771,0.00014283,0.00024470,-0.00003271,0.00005659,-0.00018770,0.000653 37,0.00122696,0.00177325,-0.00018037,-0.00097771,-0.00159698,-0.000018 48,-0.00011159,0.00031652,-0.00114893,0.00131077,-0.00385250,0.0000787 1,0.00010198,-0.00023506,0.00005383,-0.00000486,-0.00001294,0.00027124 ,-0.00071227,0.00172939,-0.00009687,0.00054362,0.00122221,-0.00003675, 0.00049078,0.00011174,0.00010962,-0.00004602,-0.00002600,0.00001992,-0 .00099634,0.00663667,0.01553668,0.00200254,-0.00175497,0.00353661,-0.0 0006521,0.00000507,0.00011749,0.00004074,-0.00011203,-0.00007924,-0.00 055662,0.00083641,-0.00166640,0.00080424,-0.00081802,-0.00134339,0.000 22330,0.00047299,0.00020626,-0.00000452,-0.00005592,-0.00030422,-0.001 81148,-0.00429619,-0.00058126,0.01268472,0.01774805,0.00096506,-0.0013 4842,0.00053404,-0.00009184,0.00025426,0.00007407,0.00002687,-0.000008 66,-0.00011777,-0.00007911,-0.00015295,-0.00078260,-0.00034166,0.00066 564,0.00047743,-0.00007101,-0.00033978,-0.00088526,-0.00021098,-0.0001 7312,-0.00012043,0.00055632,-0.01374669,-0.01565819,0.00055135,-0.0000 7323,-0.00008029,-0.00139078,0.00071817,0.00406183,-0.00005988,0.00041 939,-0.00007861,0.00018971,-0.00019305,0.00017852,0.00001856,0.0003837 1,-0.00108295,0.00029339,-0.00052143,-0.00190680,-0.00012850,0.0002095 4,-0.00004280,-0.00006684,0.00009636,0.00007025,0.00076769,0.00036334, -0.00017238,-0.00017471,-0.00125440,0.01134252,-0.01345539,0.00248101, -0.00131483,-0.00376244,-0.00029619,-0.00015621,-0.00001243,0.00011516 ,-0.00001072,-0.00001196,0.00044140,-0.00053963,0.00126265,-0.00050578 ,0.00053528,0.00160660,0.00006964,0.00014394,0.00046718,0.00011289,0.0 0002797,0.00003409,0.00023908,-0.00091401,0.00216501,-0.00140280,-0.00 911431,0.00089853,-0.01011615,0.00853735,-0.00065088,0.00105947,0.0001 5209,0.00012892,-0.00029720,0.00022006,-0.00018835,0.00000852,-0.00015 154,0.00046684,-0.00095009,0.00071431,0.00013162,0.00017653,-0.0005551 4,0.00000217,0.00065780,-0.00054038,-0.00003239,0.00001153,0.00001700, 0.00019032,-0.00225711,-0.00126934,-0.00094677,0.01170670,-0.00712441, 0.02076505,-0.04020898,-0.21643023,0.00007005,0.00737088,-0.41126578,- 0.00087661,-0.00265669,0.00036231,-0.00110316,0.00332341,0.00883638,-0 .00093672,0.00092177,-0.02477263,0.00048523,-0.00141519,0.02378910,0.0 0041449,-0.00007736,-0.02754549,0.00052551,0.00101747,0.00022760,0.000 80170,0.00005541,0.00039652,-0.00155515,-0.00021890,-0.00106635,-0.000 48602,0.00025703,0.00060842,-0.00016357,-0.00000046,-0.00102206,0.0000 3504,0.00046373,-0.00032451,-0.00012799,-0.00044560,0.00071910,-0.0002 2571,0.00056260,0.00060656,-0.00011321,-0.00029566,-0.00021295,0.00000 634,0.00031075,-0.00029379,0.00027710,-0.00045000,0.00027031,-0.000426 24,-0.00005313,0.00027111,0.00016769,-0.00001610,-0.00024791,-0.000004 05,-0.00020716,0.00043134,-0.00027605,0.00023438,-0.00019603,-0.000034 06,-0.00022843,0.00003655,0.00020358,0.00015897,0.00004039,-0.00009925 ,-0.00025654,-0.00029117,-0.00008696,0.00017152,0.00030042,-0.00137443 ,0.00143492,-0.00275122,0.00016229,0.00023059,0.00057501,-0.00002232,- 0.00000667,0.00001661,-0.00002984,0.00006767,0.00002657,0.00010150,0.0 0172776,-0.00080969,0.00258459,-0.00053053,0.00615798,0.01276174,-0.00 010488,0.00009472,-0.00005404,0.00005143,0.00000612,-0.00002680,-0.001 09440,-0.00477464,0.00124060,-0.00163749,0.00043669,-0.00081457,0.0103 6102,0.01260933,0.00005261,-0.00017459,-0.00039265,0.00002487,0.000054 67,0.00003650,-0.00039704,-0.01087882,-0.01115917,-0.00126289,0.000567 63,0.00296088,-0.00000519,0.00053260,-0.00095451,0.00020940,0.00036543 ,-0.00003780,0.00004785,-0.00009035,-0.00003108,0.00054467,0.00004616, -0.00011410,-0.00008192,0.00163818,-0.00013628,-0.00266406,-0.00017212 ,0.00915980,-0.01294393,0.00006145,0.00018033,-0.00007393,0.00007095,- 0.00005923,0.00005757,-0.00003927,-0.00067636,0.00198551,-0.00157720,- 0.00776648,-0.00107020,0.00158179,0.00042058,0.00030196,-0.01089660,0. 00965800,-0.00023292,0.00023152,-0.00050303,0.00022434,0.00002876,-0.0 0002551,0.00020490,-0.00188652,-0.00109644,0.00047295,0.01119628,-0.00 828980,0.00040248,0.01562407,-0.00204673,0.00278495,-0.00306842,-0.000 31877,-0.00018724,-0.00001621,0.00005631,0.00003765,0.00003746,-0.0000 4593,0.00027138,0.00000521,0.00016166,0.00022025,0.00004168,0.00005959 ,-0.00590336,0.00068975,0.01011450,-0.00204434,0.00028924,-0.00093765, -0.00083924,-0.00016505,0.00023219,-0.00006528,0.00013603,-0.00004072, 0.00002246,0.00028349,-0.00007029,0.00038168,-0.00011567,0.00017910,-0 .00024527,-0.00851909,-0.01107670,0.00154160,-0.00065625,0.02491161,-0 .00041113,-0.00083950,-0.00101828,-0.00023493,0.00003808,0.00008167,-0 .00000433,0.00002580,0.00002669,0.00021806,-0.00000640,0.00006774,0.00 012498,-0.00013244,-0.00004866,-0.00317360,-0.00497049,-0.00317487,-0. 00265113,-0.00099606,0.00412803,0.00009028,-0.00006631,-0.00035757,-0. 00001812,0.00004958,0.00003051,0.00002152,-0.00000330,0.00000529,-0.00 000559,0.00001055,0.00003392,0.00001056,0.00005052,-0.00005964,0.00274 750,0.00108683,0.00075573,-0.00047513,0.00049010,0.00113554,0.00290226 ,-0.00026817,0.00010355,0.00045396,0.00002031,-0.00002503,-0.00002011, -0.00001195,0.00001828,0.00001828,-0.00023201,-0.00003621,-0.00009575, 0.00002934,-0.00016338,-0.00004830,0.00115484,0.00045738,0.00244309,-0 .00030375,-0.00113114,-0.00232940,-0.00145790,0.00223803,0.00017641,0. 00068556,0.00021267,0.00007761,0.00002778,0.00000243,0.00000659,-0.000 01109,-0.00000315,-0.00030811,-0.00000540,-0.00020310,-0.00000272,0.00 006816,-0.00012664,0.00405591,0.00359725,0.00004574,-0.00183158,-0.002 66347,-0.00144062,-0.01052109,0.00736330,0.02437956,-0.00090445,-0.000 94441,-0.00174522,-0.00003896,-0.00006278,0.00024692,-0.00002233,0.000 12742,0.00014346,0.00039938,-0.00016834,0.00007182,-0.00011060,0.00009 776,0.00020337,-0.00011100,0.00431533,0.00209707,0.00093869,-0.0006423 7,-0.00028163,0.00713207,0.01095983,0.06323599,0.17798530,0.00076529,0 .00086565,0.00126588,-0.00027304,0.00035083,0.00006492,-0.00003851,-0. 00006908,0.00009362,-0.00040805,-0.00010135,-0.00020336,0.00016168,-0. 00018978,-0.00017388,-0.00156173,0.00238685,0.00209365,0.00056671,-0.0 0058766,-0.00059059,-0.00956327,-0.06117543,0.02255178,0.13369107,0.22 465654,0.00229774,-0.00357443,-0.00938457,-0.00083558,0.00026155,0.000 18553,0.00010157,-0.00010636,-0.00022105,0.00175514,-0.00181543,-0.000 23619,-0.00062458,0.00061187,-0.00008877,-0.00606736,-0.00331389,-0.01 144632,-0.00214683,-0.00167640,-0.00096635,-0.02126275,-0.15357221,-0. 18773357,-0.00489368,0.01815002,-0.02711752,-0.00095616,-0.00129539,0. 00179861,0.00000806,0.00008298,-0.00026422,0.00020117,-0.00009688,-0.0 0008162,-0.00004703,0.00005702,-0.00025977,0.00042786,-0.00017193,-0.0 0010434,-0.00026261,0.00199915,-0.00091345,-0.00065858,-0.00023634,0.0 0043690,0.00323830,-0.00060890,0.00423086,0.00294266,0.02165198,0.1348 4904,-0.18487959,0.00141029,0.00022642,0.00096177,-0.00040405,0.000215 66,-0.00015623,-0.00000741,-0.00011389,-0.00001066,-0.00023628,0.00020 973,0.00020712,0.00008039,-0.00052772,0.00021222,-0.00369780,-0.001244 65,0.00200445,-0.00039477,0.00022868,0.00034971,-0.00052264,-0.0047160 0,0.02949422,-0.01787971,-0.12912727,-0.02249065,-0.13771221,0.1351012 0,-0.00240280,0.00556465,-0.00908026,0.00087403,-0.00004079,-0.0000839 8,-0.00002966,-0.00005090,0.00010032,0.00066008,-0.00067292,-0.0000627 1,-0.00179402,0.00189496,0.00010026,0.00731893,0.00747712,-0.00944534, -0.00055786,-0.00131356,0.00024098,-0.00385260,-0.02696334,-0.01476526 ,0.02227454,0.15181700,-0.10210521,-0.00098636,-0.00016440,-0.00038091 ,0.00014546,0.00021609,-0.00025205,0.00070014,0.00010767,-0.00061200,- 0.00703855,-0.00000437,0.00075765,-0.00080029,-0.00305726,-0.00496444, -0.00022020,-0.00068212,0.00037859,-0.00047939,0.00347131,-0.00637357, -0.00125288,-0.00030654,0.00000667,0.00798351,0.00857409,-0.00503028,- 0.35260368,-0.00103800,0.00014232,0.00038094,0.00191610,0.00230227,-0. 00512859,-0.02731797,0.25254331,0.00064205,0.00010474,0.00041777,0.004 65524,-0.00009714,0.00061682,0.05480768,-0.97760076,1.17256345,0.00077 823,0.00068721,0.00033056,-0.00308305,-0.00379868,0.00396011,0.3449058 2,0.02590867,-0.05929956,-0.34254241,0.00100626,-0.00026373,0.00005530 ,-0.00006693,0.00004613,0.00143908,0.02060248,-0.25444018,0.97758351,- 0.02305297,0.25503037,-0.00086883,0.00017185,-0.00029465,-0.00288206,- 0.00207665,0.00323493,-0.05104817,0.98168183,-1.17358228,0.05542785,-0 .97932597,1.17217715,0.00020625,-0.00015912,-0.00013422,-0.00045034,0. 00008810,-0.00061261,-0.00039344,-0.00095470,-0.00009041,0.00097600,0. 00125372,0.00031528,-0.00036174,-0.00005876,0.00008675,0.00015996,0.00 072391,0.00044079,-0.00089595,-0.00090175,-0.00049015,0.00020334,0.000 54893,0.00031180,-0.00014801,-0.00039234,-0.00010160,0.00009614,0.0000 3637,0.00012446,-0.00026662,-0.00096098,0.00037075,0.00014415,0.000181 94,0.00025024,-0.00015447,-0.00021007,-0.00073855,0.00035034,0.0007837 7,0.00011089,-0.00010088,0.00023713,0.00023481,0.00218379,-0.00186330, 0.00225410,0.00097821,0.00111130,-0.00053082,-0.00084487,0.00030063,-0 .00117885,0.00013884,0.00005836,-0.00004757,-0.00233676,0.00036289,-0. 00002477,-0.00026200,0.00032033,0.00121851,0.00208559,-0.00061963,-0.0 0013946,-0.00010438,-0.00012332,-0.00009769,-0.00059928,0.00012201,-0. 00026153,0.00009814,0.00018351,-0.00065223,0.00015895,0.00003296,-0.00 019381,-0.00046106,0.00037820,0.00171288,0.00086060,0.00061617,-0.0001 4027,0.00002071,0.00018383,-0.00072220,0.00017396,-0.00002120,-0.00001 964,-0.00068914,-0.00126392,-0.00058981,0.00041864,-0.00063878,0.00022 791,-0.00016350,0.00051787,-0.00015913,0.00016738,0.00045120,-0.000255 19,-0.00014761,-0.00056224,0.00045488,-0.00005318,0.00004018,-0.000021 94,0.00005365,-0.00017338,0.00002884,-0.00036735,-0.00009586,-0.000011 25,0.00005335,-0.00018380,0.00007278,-0.00005181,0.00013757,0.00004657 ,0.00000626,-0.00025118,-0.00007726,0.00008090,-0.00001592,-0.00002643 ,-0.00000479,0.00002288,-0.00010340,0.00002041,0.00043174,-0.00029632, -0.00016015,-0.00011088,-0.00001648,-0.00007272,-0.00003568,0.00009540 ,0.00017158,0.00006895,-0.00017156,-0.00012156,-0.00000939,0.00002766, -0.00000103,-0.00001092,-0.00003833,-0.00002137,0.00001877,-0.00003338 ,0.00005720,0.00004394,-0.00000616,-0.00012616,-0.00003316,-0.00008667 ,0.00001137,0.00006309,-0.00003007,-0.00003759,-0.00002354,0.00003329, 0.00000442,0.00001262,-0.00005600,-0.00001220,-0.00002540,-0.00002483, -0.00000506,-0.00001933,-0.00000111,0.00011720,-0.00001177,0.00017357, 0.00004501,0.00019192,0.00002869,-0.00009191,-0.00003901,-0.00005054,0 .00006096,0.00003296,0.00002849,-0.00006087,0.00003541,-0.00001330,0.0 0004774,0.00000024,0.00002117,0.00000366,-0.00000335,0.00001781,-0.000 00918,-0.00020985,0.00029478,0.00005293,0.00004214,-0.00031776,0.00007 757,0.00010994,0.00008725,0.00006374,-0.00001272,-0.00007346,-0.000017 19,-0.00006143,0.00004454,-0.00003786,0.00004395,-0.00005620,0.0000050 2,-0.00000751,0.00001762,-0.00000900,0.00001073,0.00001591,-0.00008939 ,-0.00005323,0.00009680,0.00000101,-0.00001137,-0.00014075,0.00000001, 0.00010948,0.00001210,0.00005993,0.00009650,-0.00002068,0.00002055,-0. 00009966,0.00009279,-0.00008530,-0.00002037,0.00000717,0.00000541,0.00 000943,-0.00002751,-0.00002133,0.00002697,0.00001847,-0.00002904,-0.00 004334,-0.00007568,-0.00001453,-0.00001707,-0.00000385,0.00011529,0.00 006487,0.00007698,0.00012100,-0.00003984,-0.00015490,0.00010560,0.0000 0190,0.00004867,-0.00004701,-0.00000477,0.00002926,-0.00006170,0.00001 587,0.00001936,0.00002079,-0.00000704,-0.00000753,-0.00003120,0.000038 70,-0.00001883,-0.00006832,-0.00002032,0.00000272,-0.00000933,-0.00008 350,-0.00005761,0.00003514,-0.00007573,0.00001758,0.00001938,0.0001358 2,0.00005748,-0.00001228,0.00000177,-0.00010171,0.00002260,-0.00001098 ,0.00009973,-0.00000675,-0.00000166,-0.00002344,-0.00000685,-0.0000253 7,-0.00001910,-0.00005316,-0.00003098,-0.00001315,-0.00001051,-0.00000 631,-0.00000665,0.00001680,0.00008189,-0.00012164,0.00036298,0.0001605 0,-0.00012462,-0.00020331,-0.00061605,0.00033814,0.00023211,0.00004660 ,-0.00005507,0.00003877,0.00052681,-0.00017126,-0.00005561,-0.00000256 ,-0.00004769,-0.00004561,-0.00008005,-0.00011023,0.00000381,0.00000969 ,0.00005016,0.00001755,-0.00003339,0.00000994,-0.00005099,0.00003412,- 0.00000437,-0.00029970,-0.00026455,-0.00041174,0.00016754,0.00031883,0 .00033175,-0.00040408,-0.00020310,-0.00004170,0.00001232,0.00005071,-0 .00052541,0.00022929,0.00004214,-0.00000017,0.00005118,-0.00004013,0.0 0005029,0.00009392,0.00010454,0.00011936,0.00005061,0.00001568,-0.0000 1205,-0.00000903,0.00002156,0.00006187,-0.00006845,-0.00004566,0.00042 781,0.00009387,0.00019678,-0.00026865,0.00003549,-0.00000187,-0.000019 83,0.00011725,-0.00014080,0.00010302,-0.00014838,0.00025072,-0.0001455 9,0.00000041,-0.00006181,-0.00005401,-0.00000530,0.00004172,-0.0000105 7,-0.00019003,-0.00006405,0.00005919,0.00000131,0.00001434,0.00001494, -0.00001961,-0.00011173,0.00011090,0.00011499,-0.00012330,0.00021059,- 0.56854620,0.23493461,0.94011486,-0.24345248,-1.63226077,1.39146911,0. 00696616,-0.00360892,-0.00420341,-0.00682498,-0.01682576,0.00947334,0. 00743076,0.00599582,-0.00443432,0.01072978,-0.00745023,-0.00757420,-0. 00424861,-0.00778978,0.00627044,-0.00272204,0.00364059,-0.00006359,-0. 00058279,-0.00120275,0.00054937,0.00106185,-0.00037304,0.00035269,-0.0 0075137,-0.00031933,-0.00047126,-0.00008076,0.00065835,0.00035793,-0.0 0023864,0.00031654,0.00044648,-0.00024361,-0.00039250,0.00027282,-0.00 035209,0.00025568,-0.00023511,-0.00013184,-0.00026821,-0.00003333,-0.0 0005351,0.00040619,-0.00033920,0.00027746,-0.00020887,0.00035680,-0.00 052011,0.00003558,0.00031850,-0.00006281,0.00025407,0.00004811,-0.0002 6542,-0.00027909,-0.00025809,0.00001606,0.00015506,0.00034200,-0.00000 291,-0.00006834,0.00024785,0.00010174,0.00004324,0.00001195,0.00027172 ,-0.00015408,-0.00013256,-0.00011876,-0.00009033,0.00043475,-0.0007376 3,0.00076046,0.00072354,-0.00000329,0.00023649,-0.00002301,0.00013812, -0.00002937,0.00016140,-0.00007475,-0.00000287,-0.00003400,-0.00022906 ,0.00197205,-0.00187706,0.00018255,-0.00058766,0.00007323,-0.00161919, 0.00003591,0.00015640,0.00003468,-0.00005419,0.00000437,0.00000927,0.0 0020788,-0.00004446,-0.00041787,-0.00017621,0.00041025,0.00033546,-0.0 0148292,-0.00034965,-0.00020398,-0.00008683,0.00001210,0.00002358,0.00 006368,-0.00004188,-0.00013533,0.00145114,0.00085023,0.00095315,-0.001 50623,-0.00054768,0.00675754,-0.00077478,0.00150308,-0.00021925,0.0000 2534,-0.00003673,0.00001264,0.00004847,0.00000146,0.00002714,-0.000219 68,0.00004653,-0.00551265,-0.00063448,0.00108940,-0.00047891,-0.002538 98,-0.00665774,0.01656383,-0.00012453,0.00014362,-0.00013767,0.0001037 0,-0.00001457,0.00007568,0.00005520,-0.00006227,-0.00013986,0.00251306 ,0.00529213,-0.00111638,0.00008999,-0.00006574,0.00285778,0.01437874,- 0.01027701,-0.00039917,-0.00015618,-0.00003428,0.00003775,0.00013080,- 0.00008710,0.00014739,-0.00011716,0.00009615,-0.00240538,-0.01455481,0 .01108445,0.02034284,0.00602630,0.00488608,-0.00069122,0.00103505,0.00 160540,0.00044349,0.00009874,0.00007483,0.00004851,0.00003308,-0.00007 910,-0.00016010,-0.00009626,-0.00012596,-0.00072596,-0.00040340,0.0003 4395,-0.01379415,0.02796044,0.00462730,0.00187141,0.00002488,-0.000895 53,0.00300944,-0.00083346,-0.00010066,-0.00011364,0.00010975,-0.000052 57,0.00001029,-0.00029599,-0.00005798,-0.00016544,0.00034866,-0.000797 69,0.00002317,-0.01780527,-0.00717467,-0.01570762,-0.00577568,-0.01065 392,-0.00069054,0.00162283,0.00116364,0.00045020,0.00011687,0.00001054 ,-0.00004492,0.00003456,-0.00002693,-0.00029113,-0.00002307,-0.0000381 1,0.00000188,0.00009806,0.00022380,0.00549526,0.00483271,0.00318485,-0 .00125939,-0.00155120,-0.00000548,0.00000847,0.00026719,0.00049822,0.0 0003443,-0.00000208,-0.00002175,-0.00001593,-0.00000363,0.00001203,-0. 00008968,0.00004069,-0.00002371,0.00000796,-0.00004351,0.00000298,0.00 071605,-0.00034341,-0.00127752,-0.00162700,-0.00345429,-0.00152192,0.0 0092552,0.00000916,-0.00055469,0.00005768,-0.00001271,-0.00006109,0.00 000621,-0.00002898,0.00003508,0.00001315,0.00008464,0.00009401,0.00003 379,0.00023307,0.00005735,-0.00002653,0.00250851,0.00019471,-0.0014565 2,-0.00033663,0.00024321,-0.00146978,-0.00137544,0.00146532,0.00020136 ,0.00019466,-0.00046516,0.00001316,-0.00002669,-0.00002467,-0.00001197 ,-0.00000553,0.00001518,0.00009706,0.00000829,0.00007981,-0.00008260,0 .00010531,0.00005660,0.00045533,-0.00086376,-0.00013891,0.00111578,0.0 0196246,0.00065014,0.01840069,-0.00352756,-0.00843945,0.00043469,-0.00 013584,-0.00062456,0.00008382,0.00000218,-0.00008142,-0.00004602,0.000 00962,0.00007726,0.00022607,-0.00012925,-0.00003617,-0.00000854,0.0001 2709,-0.00001693,0.00046752,0.00012528,0.00023166,0.00026897,-0.000170 14,0.00012327,-0.02300641,-0.00508899,-0.01016612,-0.05749963,0.000474 41,0.00053670,0.00027852,-0.00047374,0.00010228,-0.00002611,-0.0000253 8,-0.00006338,-0.00002370,-0.00009561,0.00022913,0.00012358,0.00000468 ,0.00016249,0.00011169,-0.00069478,0.00027438,0.00064153,0.00017754,0. 00046930,-0.00000055,0.00328727,-0.00373816,-0.00155823,-0.02356439,-0 .09439068,-0.00157348,0.00152780,0.00162539,0.00014650,-0.00001852,-0. 00005251,0.00005023,0.00003912,-0.00003962,-0.00022479,-0.00002104,-0. 00017911,0.00011273,-0.00024487,-0.00023192,0.00082981,0.00147518,0.00 038697,0.00020857,-0.00034079,-0.00015224,0.00694793,0.04914217,0.0934 0604,0.52673425,-0.23489986,0.25113580,-0.00601107,0.01099840,-0.00965 046,0.00148498,0.00014808,0.00038122,0.00050353,-0.00025029,-0.0002294 4,0.00090316,-0.00116949,0.00053745,-0.00129204,0.00094585,0.00054802, -0.00664699,-0.00929088,0.01183273,0.00195610,0.00116736,-0.00044161,0 .00317921,0.00243460,-0.00493928,-0.52081114,-0.23852613,-0.94241099,1 .68064325,0.00029656,0.00288215,-0.00270410,-0.00140856,-0.00022183,0. 00004075,-0.00018908,-0.00035946,0.00018483,-0.00092084,0.00148463,0.0 0037907,-0.00067259,0.00078727,0.00012030,0.00929802,0.00398269,-0.000 09131,0.00179504,0.00104403,0.00000125,0.00041135,0.01219338,-0.027994 66,0.22991622,0.92061813,0.25323414,1.67026453,-1.28135448,0.00746332, -0.01553283,0.00932178,-0.00041212,0.00090187,-0.00026269,0.00007984,0 .00013988,-0.00038164,-0.00042114,0.00009453,-0.00083979,0.00140670,-0 .00128676,-0.00076496,-0.01348560,-0.01007937,0.00588805,-0.00050911,- 0.00117497,-0.00148607,0.00181840,0.00725252,-0.00037230,-0.24917444,- 1.65057939,1.27025210,-0.01444162,0.00397057,-0.00680784,0.00374220,0. 00701372,0.01695501,0.00426283,-0.01308320,-0.00920003,-0.59339171,-0. 00566973,0.01267245,0.00804120,0.14457210,0.44103778,0.00111923,-0.000 67825,-0.00483679,0.10850610,0.79337932,1.92106869,0.00107795,0.000686 88,-0.00009952,0.01294851,0.00693318,0.00168611,-0.00779626,-0.0001229 7,-0.00009276,-0.00134621,0.01318762,0.00403244,0.00242132,-0.00833462 ,-0.00367600,0.00031746,-0.00081991,0.00021831,0.00743970,0.00292970,- 0.00428523,-0.00357228,-0.00189246,-0.00020174,-0.00011058,0.00037322, -0.00028995,-0.00023421,0.00012549,0.00047821,-0.00024636,-0.00034973, 0.00062343,-0.00068561,-0.00002159,-0.00039125,0.00002801,-0.00100148, -0.00003059,-0.00098633,0.00115172,0.00028287,0.00060658,-0.00059180,- 0.00023623,-0.00008707,-0.00014220,-0.00006086,-0.00010359,0.00000986, -0.00018170,0.00042328,0.00044198,-0.00001731,-0.00000885,-0.00022968, 0.00041471,-0.00327605,0.00735287,0.00893694,0.44739729,-0.10476310,-0 .16992096,-0.00457705,-0.00294916,-0.00562492,0.00140711,0.00042877,-0 .00002944,-0.44936403,0.00259257,-0.00092845,-0.00152363,-0.09880638,- 0.26937046,-1.20841063,-0.00081644,-0.00093209,-0.00055916,0.00065698, 0.00046270,-0.00007628,0.09794295,0.25468720,-0.00500758,0.01156024,0. 00918821,-0.16106770,-1.18343882,-1.53049945,0.00543342,0.00306895,0.0 0337520,-0.00048151,0.00045897,-0.00014874,0.16414440,1.18222565,1.519 79745,-0.00063425,0.00177399,-0.00160595,0.13333416,-0.04575945,0.0577 5609,-0.00088297,-0.00098790,0.00081546,-0.00002864,-0.00011973,-0.000 19008,0.00637999,0.00223582,-0.00166614,-0.13925529,0.00144940,0.00001 953,0.00072186,-0.04654068,-0.18727303,0.41372713,0.00087577,0.0008737 4,-0.00016817,-0.00009499,-0.00018471,-0.00003161,0.00289441,0.0148782 9,-0.01378254,0.04334666,0.17091420,0.00307112,-0.00555430,0.00244133, 0.05264193,0.37959175,-0.38257244,-0.00327121,-0.00261780,0.00084797,- 0.00039014,0.00009658,-0.00008667,0.00392270,0.02826343,0.00083687,-0. 05540387,-0.40027715,0.37910963,0.00290491,0.00007474,-0.00010030,-0.0 0477755,0.00469092,0.00019375,0.00060234,-0.00036780,-0.00024483,0.000 01497,-0.00000553,-0.00003136,0.00180555,-0.00182951,0.00067190,0.0008 4819,-0.00127650,-0.00063364,-0.00136528,0.00182742,0.00087885,0.00039 945,0.00011708,0.00021255,0.00051248,-0.00017882,-0.00011958,-0.000075 10,-0.00004562,0.00001264,0.00004408,-0.00042008,-0.00048473,-0.001657 04,-0.00027332,-0.00004742,0.00043705,-0.00084476,-0.00075500,0.000282 51,0.00014690,0.00028909,0.00004370,-0.00035967,0.00059618,-0.00008876 ,0.00013904,0.00000519,0.00004594,-0.00001440,0.00000130,-0.00029390,- 0.00020960,-0.00081631,0.00014665,-0.00011459,-0.00021432,0.00001821,0 .00053882,0.00029576,-0.00029900,-0.00003823,0.00012269,-0.00024939,0. 00024644,0.00033586,0.00008152,0.00004658,-0.00000972,-0.00000198,-0.0 0002322,0.00001102,0.00058784,-0.00066507,-0.00081830,-0.00003749,-0.0 0004876,-0.00003148,0.00035952,0.00002473,0.00023594,-0.00035140,0.000 18048,-0.00002512,0.00024653,0.00030776,-0.00010359,0.00003116,-0.0001 0970,-0.00002964,-0.00002053,-0.00000298,0.00002691,0.00000266,-0.0005 1012,0.00004034,0.00019697,-0.00000575,-0.00001384,-0.00004545,-0.0003 5329,-0.00007761,-0.00030641,0.00046741,0.00002019,-0.00011536,0.00029 045,0.00018444,0.00042505,-0.00009618,0.00029340,-0.00005278,-0.000085 02,-0.00006642,-0.00000895,0.00001240,0.00001533,-0.00033240,0.0001097 7,-0.00042793,-0.00004053,0.00008822,0.00012747,-0.00025800,-0.0003816 9,-0.00002811,0.00022933,0.00009857,0.00011763,0.00836577,-0.00083374, -0.00202560,0.00105141,-0.00096257,-0.00006560,-0.00099152,0.00002628, 0.00021652,-0.00004293,0.00011869,0.00006242,-0.00078799,-0.00033549,- 0.00129061,0.00022675,-0.00046139,-0.00016232,-0.00040470,-0.00020810, -0.00019891,-0.00007532,0.00005419,0.00011647,-0.00732442,-0.00289779, -0.00242805,-0.01973338,-0.00012125,0.00009969,0.00026615,-0.00024956, -0.00029787,-0.00001176,-0.00006425,0.00004054,-0.00000915,0.00086365, 0.00031775,0.00128940,-0.00027830,0.00056683,0.00032772,-0.00001784,0. 00021145,0.00024861,0.00002868,0.00008553,-0.00005378,0.00275821,0.001 67419,-0.00371654,-0.01753229,-0.02194375,0.00074771,0.00001161,0.0001 3538,-0.00048918,-0.00017736,0.00010446,-0.00002812,0.00004081,0.00003 494,-0.00026044,0.00007248,-0.00053675,0.00013849,-0.00008031,-0.00026 216,0.00034014,0.00006529,-0.00004441,-0.00002892,-0.00010824,-0.00016 055,0.00336741,0.01765267,0.02243589,0.00215004,-0.00027708,0.00051951 ,-0.00034133,0.00058671,-0.00008880,-0.00021628,-0.00014830,0.00003919 ,-0.00007178,0.00006416,-0.00004632,0.00042736,-0.00097544,0.00008211, 0.00004956,-0.00014392,0.00025690,0.00001206,0.00000147,-0.00019138,-0 .00001430,-0.00002799,0.00003717,-0.00001703,-0.00002157,-0.00007055,- 0.00197832,-0.00130837,-0.00289736,0.00615245,0.00136843,-0.00127723,- 0.00026234,0.00004159,-0.00004112,0.00001082,-0.00000634,0.00001712,-0 .00000966,-0.00084019,0.00132943,0.00007823,0.00006798,0.00026642,-0.0 0022183,-0.00007043,0.00016886,-0.00006870,-0.00003856,0.00007683,0.00 001726,-0.00015608,-0.00027004,0.00005535,0.00094197,0.00262709,0.0003 9403,0.00571562,-0.00243500,0.00056713,-0.00006876,0.00028197,0.000030 93,0.00004757,0.00001940,0.00005993,-0.00001292,0.00002899,-0.00054197 ,0.00010799,-0.00076855,0.00004988,-0.00008283,-0.00022768,0.00004412, 0.00011666,-0.00008438,-0.00004643,-0.00009526,-0.00005526,-0.00001979 ,0.00002352,0.00023693,-0.00053783,-0.00575159,0.00300358,-0.37033327, 0.08687942,0.17714368,0.13548680,0.90440031,1.26035859,0.00815000,-0.0 1536773,0.00599887,-0.28092156,-0.01404975,0.01110379,-0.00323737,0.09 814622,0.37763358,-0.01226210,0.01183301,-0.01443349,-0.07381353,-0.57 292596,0.67390654,-0.00147611,0.00247398,-0.00020825,0.00325550,-0.002 95483,0.00203269,0.00045254,-0.00005649,0.00051699,-0.00028269,0.00539 076,-0.00140463,0.00310650,-0.00073202,-0.00179499,0.00003201,-0.00042 275,0.00103585,-0.00323492,-0.00016801,-0.00273840,0.00145968,0.000423 33,-0.00064302,-0.00005064,0.00025567,-0.00041630,0.00140765,0.0006423 1,0.00042479,-0.00018617,-0.00073845,-0.00004496,-0.00034825,-0.000212 38,-0.00026308,0.00040091,0.00063690,-0.00006156,-0.00063881,-0.000386 55,0.00060175,0.00076398,-0.00009848,-0.00069590,-0.00002434,0.0000319 5,0.00008714,0.00025677,-0.00050974,0.00012308,-0.00046384,0.00052107, 0.00012068,0.00041322,-0.00039742,-0.00002434,0.00124006,-0.00008331,0 .00094272,0.04281760,-0.01000222,-0.01633495,-0.00049974,-0.00075106,0 .00026198,-0.00010079,-0.00007368,-0.00001949,-0.04142421,-0.00053090, 0.00057279,0.00098553,-0.01202167,-0.03574199,-0.12320012,0.00131323,0 .00076137,0.00046100,-0.00027106,0.00028038,0.00013591,0.01082623,0.03 571105,0.00066923,0.00026126,0.00187592,-0.01558131,-0.11330747,-0.124 42495,0.00047131,-0.00014171,0.00069583,-0.00001215,-0.00022439,-0.000 28196,0.01644725,0.12109932,0.12056685,-0.00128325,0.00512703,-0.00426 146,0.22869204,-0.07787081,0.09169543,-0.00272751,-0.00265702,0.001511 23,-0.00047882,-0.00009151,-0.00020411,-0.00065525,0.00001757,-0.00079 008,-0.22434775,0.00045021,-0.00006665,-0.00132666,-0.07750251,-0.3504 6870,0.68448208,0.00178617,0.00167395,-0.00125217,0.00029454,0.0001074 8,0.00027775,-0.00024542,-0.00204492,-0.00742615,0.07632195,0.34858780 ,0.00227258,-0.00533977,0.00472457,0.09015246,0.68397009,-0.54299213,- 0.00325494,-0.00297192,0.00221717,-0.00049043,0.00007506,-0.00025247,0 .00017244,-0.00037010,0.00241483,-0.08897278,-0.67565461,0.53545809,0. 01426901,0.00386900,-0.00490275,-0.00252545,0.00111591,-0.00034957,0.0 0053088,-0.00007662,0.00003083,-0.00002050,0.00002967,0.00004356,0.000 00677,-0.00010007,-0.00048904,0.00095056,-0.00020382,-0.00023430,-0.01 220033,0.01295718,0.00151436,-0.00464349,0.00034470,-0.00026510,-0.000 35559,-0.00045636,-0.00038861,0.00013454,-0.00013428,0.00008613,-0.000 00481,-0.00001211,-0.00000742,-0.00026090,-0.00025159,-0.00025914,0.00 072043,-0.00436775,-0.00502746,0.01127370,0.00213246,-0.00797930,-0.00 017981,-0.00028392,0.00159628,-0.00015979,-0.00015627,-0.00011057,-0.0 0000362,-0.00001489,0.00001840,-0.00026700,-0.00025860,-0.00024219,0.0 0037785,0.00017090,-0.00043313,0.00056690,-0.00015075,-0.00245965,0.00 008431,-0.00016607,-0.00122686,-0.00010771,0.00024019,0.00079300,0.000 02341,-0.00011746,-0.00000022,-0.00002927,-0.00000404,0.00000312,-0.00 009443,-0.00000746,-0.00009050,0.00008074,-0.00003483,0.00000232,0.003 90324,-0.00137857,-0.00246609,-0.00236002,0.00135299,-0.00060884,0.000 63073,0.00003387,-0.00030495,-0.00091185,-0.00005577,0.00005282,0.0000 0540,0.00001761,-0.00000928,0.00000923,0.00008074,-0.00008677,0.000118 92,-0.00005556,0.00002309,-0.00008623,-0.00142383,0.00265992,-0.002493 39,0.00080274,-0.00254637,-0.00015063,0.00113793,0.00086964,0.00015730 ,-0.00019253,-0.00016438,-0.00003477,0.00002683,0.00005772,-0.00000918 ,-0.00001808,-0.00002255,0.00017249,0.00009253,0.00017986,-0.00001655, -0.00015425,0.00018459,-0.00111028,-0.00184823,0.00019697,0.00073725,0 .00163674,0.00021680,0.34278452,-0.08049051,-0.13581611,-0.00212758,0. 00529091,0.00764004,0.00094310,-0.00017010,-0.00010369,-0.00008184,0.0 0012587,0.00006587,-0.00123884,0.00050761,-0.00078245,0.00031503,-0.00 063186,-0.00042277,-0.00558160,-0.00645239,-0.00789712,-0.00122301,-0. 00054131,0.00030000,-0.33380369,-0.08234152,-0.16997081,-0.92677005,0. 00062999,-0.00113349,-0.00029530,-0.00081338,-0.00003281,-0.00007702,0 .00005267,-0.00002715,-0.00001364,0.00003603,0.00029377,-0.00001522,-0 .00082190,0.00203600,0.00006924,0.00103438,0.00115885,0.00142692,0.000 81229,0.00024332,-0.00052526,0.08217589,0.16931359,-0.13979217,-0.9263 0060,-1.23657475,-0.00378979,0.00647741,0.00800836,0.00010248,-0.00060 755,-0.00054667,0.00001774,0.00008122,0.00016803,-0.00124235,0.0008725 0,-0.00051634,0.00030564,0.00061534,-0.00110510,0.00733800,0.00678675, 0.00876772,0.00223513,0.00043868,-0.00107246,0.13515717,0.91302502,1.2 1827283,0.00661538,-0.00249746,0.00440334,0.00135950,-0.00055794,0.000 17419,-0.00031578,-0.00009153,0.00008806,-0.00011138,0.00007421,-0.000 07075,-0.00005117,0.00026654,0.00015774,-0.00054577,-0.00023443,0.0007 7542,0.00066741,-0.00024884,-0.00124502,-0.00027726,-0.00021148,-0.000 04562,0.00001393,-0.00076445,-0.00033186,-0.00735487,-0.00444876,-0.01 994224,0.02984278,-0.00029053,0.00064304,-0.00109396,-0.00017446,0.000 01416,0.00013170,-0.00002052,-0.00001878,-0.00005030,0.00022480,0.0002 6173,-0.00010366,0.00028185,0.00041108,-0.00041217,0.00012312,0.000528 47,-0.00037247,-0.00014679,0.00057707,-0.00015567,0.00018589,-0.001881 27,-0.00138878,0.00426539,0.01940673,0.00249492,0.01226620,-0.00996415 ,0.00003396,0.00017750,0.00111910,0.00005545,0.00008243,-0.00008866,0. 00012089,-0.00002761,0.00006399,-0.00013310,0.00018204,-0.00026785,0.0 0035483,0.00026776,-0.00021641,-0.00089334,-0.00037795,0.00064546,0.00 001283,0.00065178,-0.00044619,0.00185906,0.01317532,0.00459838,-0.0039 0550,-0.02639747,0.00455633,-0.27594016,0.06905514,0.16537757,0.084963 84,0.56863993,0.89089345,0.01022751,-0.01466904,0.00458603,-0.38230197 ,-0.00963071,0.00226700,-0.00371492,0.12140536,0.47258510,-0.00528383, 0.00618305,-0.01317882,-0.05262909,-0.38855501,0.95812346,-0.00129460, 0.00233852,-0.00002776,0.00763378,-0.00241545,0.00278880,-0.00254256,- 0.00036497,0.00109245,-0.00037236,0.00839434,-0.00212940,0.00338078,-0 .00257953,-0.00182206,0.00003711,-0.00022993,0.00121592,-0.00143627,-0 .00001947,-0.00411171,0.00038504,0.00004869,-0.00052611,-0.00010836,0. 00036163,-0.00058936,0.00131810,0.00064398,0.00043313,-0.00022185,-0.0 0065127,0.00019410,-0.00049349,-0.00008819,-0.00028130,0.00030960,0.00 003195,-0.00050393,-0.00083696,0.00015153,0.00061523,0.00082536,-0.000 18162,-0.00054988,-0.00002435,0.00003062,0.00009209,0.00007648,-0.0006 0591,0.00025529,-0.00027912,0.00059287,0.00015222,0.00039363,-0.000424 46,-0.00009390,-0.00088793,0.00267713,0.00160027,0.12435413,-0.0305818 4,-0.04891708,-0.00159862,-0.00148545,-0.00065559,0.00013420,0.0000215 2,0.00003860,-0.12112763,0.00039907,0.00080255,0.00143588,-0.03115169, -0.09306607,-0.34851252,0.00121097,0.00065351,0.00073733,-0.00034841,0 .00053851,0.00025162,0.02974718,0.09560074,-0.00178158,0.00240954,0.00 509721,-0.04558744,-0.34167149,-0.38452303,0.00042917,-0.00015786,0.00 160054,-0.00014755,-0.00009920,-0.00031982,0.04824483,0.34545045,0.376 08881,-0.00286992,0.00592710,-0.00312269,0.24481938,-0.08544171,0.0984 2333,-0.00305184,-0.00305005,0.00158856,-0.00052020,-0.00004125,-0.000 21640,-0.00138515,-0.00001644,-0.00071670,-0.23920767,0.00092498,0.001 31316,-0.00212138,-0.08569984,-0.37918667,0.73041006,0.00227584,0.0023 0392,-0.00153644,0.00033071,0.00015783,0.00021099,-0.00050396,-0.00541 047,-0.00562216,0.08354734,0.37959058,0.00265157,-0.00665033,0.0060715 6,0.09775368,0.72927595,-0.56681052,-0.00298957,-0.00289765,0.00232004 ,-0.00052781,0.00015146,-0.00019065,0.00043316,0.00029336,0.00384281,- 0.09702446,-0.72144725,0.55646039,0.01075339,0.00240450,-0.00335932,-0 .00313222,0.00129508,-0.00009217,0.00098124,0.00007496,0.00000497,0.00 003922,-0.00005625,0.00001376,0.00035664,-0.00000419,-0.00035814,0.001 10471,-0.00008479,-0.00010856,-0.00943107,0.01055188,0.00044438,-0.003 50118,0.00024825,0.00102579,-0.00041316,-0.00022515,-0.00033641,0.0000 5092,-0.00007482,0.00002764,0.00000391,-0.00022211,-0.00029574,-0.0005 4646,-0.00046067,-0.00051099,0.00110546,-0.00382039,-0.00353765,0.0072 0690,0.00064581,-0.00524008,0.00002291,0.00037447,0.00155443,-0.000083 95,-0.00004761,-0.00026941,0.00010855,-0.00002563,-0.00000193,-0.00038 915,-0.00052589,-0.00046954,0.00021933,0.00021440,-0.00039687,0.000504 06,0.00038664,-0.00183684,-0.00004027,-0.00033599,-0.00053541,0.000034 11,0.00046125,0.00080214,0.00000720,-0.00009450,-0.00007309,0.00000537 ,-0.00000400,0.00000596,-0.00006605,-0.00025479,-0.00032081,0.00002167 ,-0.00006117,0.00003228,0.00266698,-0.00082380,-0.00170267,-0.00164935 ,0.00054274,-0.00085533,0.00052527,-0.00004908,-0.00008019,-0.00058611 ,-0.00013012,-0.00000492,0.00001506,-0.00000546,0.00000699,-0.00000087 ,0.00003818,-0.00016369,0.00007690,-0.00002372,0.00003084,-0.00011450, -0.00070536,0.00189881,-0.00181899,0.00065653,-0.00170888,-0.00008479, 0.00081493,0.00076116,0.00027846,-0.00009316,-0.00000918,-0.00018484,- 0.00007908,-0.00001846,-0.00000737,0.00002143,0.00001398,0.00000076,0. 00003867,-0.00006802,0.00000721,-0.00005711,0.00014142,-0.00072616,-0. 00143709,0.00033146,0.00050216,0.00118562,-0.00020261,0.23679014,-0.05 707347,-0.09547601,-0.00343618,0.00424158,0.00420493,0.00042272,-0.000 10179,-0.00009604,-0.00006541,0.00007904,0.00003445,0.00019175,0.00009 016,-0.00002614,0.00100850,-0.00039682,-0.00069350,-0.00362980,-0.0046 6105,-0.00536193,-0.00086157,-0.00023068,0.00027441,-0.22991896,-0.058 73314,-0.11979164,-0.64219953,0.00154039,-0.00085096,-0.00026915,-0.00 062590,-0.00038099,-0.00000753,-0.00002164,0.00008030,-0.00003828,0.00 004148,0.00110911,0.00051715,-0.00070358,0.00061267,0.00087300,0.00068 130,0.00081854,0.00131076,0.00057560,0.00032680,-0.00022458,0.05797239 ,0.12160156,-0.09907333,-0.64283489,-0.84321756,-0.00373683,0.00554686 ,0.00628729,-0.00006815,-0.00055503,-0.00030572,0.00000319,0.00007413, 0.00008241,-0.00005679,0.00043023,-0.00042744,0.00062935,-0.00030236,- 0.00078609,0.00511424,0.00475598,0.00570392,0.00134904,0.00027645,-0.0 0058247,0.09601863,0.63322174,0.82981230,0.02337020,-0.01068551,0.0119 6040,0.00048337,0.00002246,0.00026985,-0.00033545,-0.00014174,0.000051 20,-0.00008758,0.00008727,-0.00004301,0.00002865,0.00032813,0.00026435 ,0.00008050,-0.00033230,0.00047321,0.00029092,-0.00051215,-0.00052405, -0.00011810,-0.00009303,-0.00005985,-0.00050119,-0.00072690,-0.0001793 4,-0.02321133,-0.01265679,-0.05036884,0.08099870,-0.00005064,-0.000060 68,-0.00080100,-0.00000073,0.00000869,0.00011602,-0.00005310,-0.000091 40,-0.00002047,0.00026788,0.00023155,-0.00035687,0.00026299,0.00109912 ,-0.00058951,0.00021513,0.00046563,-0.00051396,-0.00011914,0.00054956, -0.00016961,0.00008064,-0.00352539,-0.00061311,0.01205376,0.05169176,0 .01138847,0.07099128,-0.04249493,0.00067207,-0.00053732,0.00241280,0.0 0003038,0.00008727,-0.00005746,0.00013947,0.00000427,0.00001031,-0.000 29900,0.00040086,-0.00082152,0.00021247,0.00025126,-0.00065210,-0.0009 9269,-0.00040502,0.00062485,-0.00005960,0.00044117,-0.00036727,0.00112 120,0.00681641,0.00343335,-0.01221276,-0.07805018,0.03791197,-0.015386 22,-0.01384530,-0.00931064,-0.00816093,-0.00859230,-0.00625972,-0.0007 1027,-0.00005534,-0.00006338,0.00082166,0.00138997,-0.00002285,0.00117 309,-0.00122475,0.00114604,0.00215942,0.00317027,0.00082824,-0.0012454 9,-0.00098483,-0.00011163,0.00109993,0.00085391,0.00040218,-0.00061783 ,-0.00027552,-0.00042322,0.00021362,-0.00013831,0.00014793,0.00028994, -0.00010267,-0.00010970,0.00006493,0.00038657,0.00009663,-0.00003248,0 .00002849,0.00014054,0.00004728,0.00018224,-0.00001610,0.00009567,0.00 007078,0.00033509,-0.00000205,0.00003940,0.00001126,-0.00004395,-0.000 01416,-0.00001562,-0.00000960,-0.00002677,0.00006099,0.00005938,-0.000 03406,0.00002843,-0.00002494,0.00012165,0.00000316,0.00008245,-0.00008 718,0.00006921,-0.00012044,0.00002348,-0.00013589,0.00001860,0.0000035 6,-0.00001007,0.00004915,-0.00004095,0.00010303,0.00001583,-0.00008112 ,-0.00027717,-0.00009670,0.00007746,0.00022541,-0.00074211,-0.00070429 ,-0.00062925,0.00060516,0.00017855,0.00031262,-0.00009492,-0.00001650, -0.00003894,0.00002381,-0.00002257,-0.00001453,-0.00075901,0.00073667, 0.00060081,0.00094805,-0.00033781,-0.00051880,-0.00063196,-0.00011803, 0.00006209,-0.00002718,0.00002601,-0.00000066,0.00000139,0.00039134,0. 00030681,-0.00023990,-0.00054392,-0.00000361,-0.00003887,-0.00019128,- 0.00036320,0.00019084,0.00003436,0.00004500,0.00001659,-0.00001916,-0. 00000990,0.00004979,0.00017407,0.00031048,0.00001503,0.00017515,-0.000 20057,-0.00032590,0.00005150,0.00022033,0.00005039,-0.00002792,0.00003 952,-0.00000401,-0.00000122,-0.00002273,0.00002607,-0.00001488,-0.0000 1996,0.00040504,-0.00009824,-0.00008182,-0.00014098,0.00033549,-0.0003 1862,-0.00000711,-0.00010374,-0.00002265,-0.00000503,0.00001273,0.0000 1269,-0.00001375,-0.00005266,0.00004853,0.00010156,-0.00024968,0.00030 788,-0.00018328,-0.00047351,-0.00002503,-0.00004993,0.00035007,-0.0000 1425,-0.00001666,-0.00004501,0.00002291,0.00001172,-0.00000294,-0.0000 1113,0.00003512,0.00007322,0.00008836,-0.00007512,-0.00016058,-0.00020 189,0.03709173,0.03755043,0.03109120,-0.00357891,-0.00129531,-0.000974 35,-0.00053902,0.00011664,-0.00054132,0.00004017,0.00005324,0.00006849 ,0.00086927,-0.00069384,-0.00017902,0.00006871,0.00002561,0.00029027,- 1.19405695,0.02221215,0.00383842,0.01467057,0.00091806,0.00062065,-0.0 0311583,0.00008015,-0.00009706,-0.00007619,0.00002203,0.00009285,0.000 02573,0.00070787,-0.00071060,0.00022030,-0.00029258,0.00039604,0.00016 185,0.54197335,-0.25708922,-0.00198062,-0.00123959,-0.02422386,0.00021 672,0.00002520,-0.00087007,0.00027592,-0.00020616,-0.00021818,-0.00008 668,0.00011337,0.00011745,0.00060412,-0.00056058,-0.00009371,-0.000024 90,0.00009531,0.00016822,1.26443469,2.84235831,5.39353363,-0.02218003, -0.01965200,-0.01811687,0.00350963,0.00143324,-0.00011559,0.00008497,- 0.00022440,0.00034575,-0.00006884,-0.00001296,-0.00000261,0.00016589,- 0.00005374,0.00016192,-0.00025108,0.00016959,-0.00002577,1.15455537,-0 .56740880,-1.26619262,-1.13722712,-0.01167975,0.00232838,-0.00543623,0 .00006945,-0.00113871,0.00088888,-0.00062942,-0.00002280,-0.00000656,- 0.00003754,-0.00006635,-0.00000419,-0.00045256,0.00007982,0.00018913,0 .00025557,-0.00030597,-0.00000048,-0.57500328,0.25508688,-2.83883425,0 .58290740,-0.25813928,0.00360604,0.00473805,0.02580262,0.00125023,-0.0 0051177,0.00055886,-0.00036073,0.00001995,0.00008052,0.00006175,-0.000 10078,-0.00011238,-0.00066484,0.00037804,0.00027173,0.00000720,0.00008 072,0.00002899,-1.28721381,-2.84958633,-5.36426375,1.28232585,2.841056 49,5.33755795,0.00162695,-0.00440568,-0.00459059,0.00015572,-0.0001384 4,-0.00021051,-0.00013857,0.00006714,0.00000950,0.00003291,-0.00003774 ,-0.00002682,-0.00000388,-0.00004354,0.00008917,-0.00006089,-0.0000053 9,-0.00003817,0.00610659,0.00395246,-0.00136468,-0.00101842,0.00083484 ,0.00452674,-0.00637069,-0.00022803,0.00302250,-0.00507825,0.00029315, 0.00027391,0.00088788,-0.00005753,-0.00015184,-0.00006397,-0.00003567, -0.00001012,0.00000472,-0.00020435,0.00020318,-0.00007162,0.00006841,- 0.00008540,0.00008449,-0.00044229,-0.00059113,-0.00132721,0.00123425,0 .00048507,0.00365513,-0.00061207,-0.00291635,0.00181474,-0.00068478,0. 00274244,-0.00002065,-0.00010763,-0.00033464,-0.00017962,-0.00009242,- 0.00008523,0.00001360,-0.00001913,-0.00001644,0.00024833,-0.00023552,- 0.00010019,-0.00000030,0.00008333,-0.00002301,-0.00395421,-0.00268579, -0.00241846,0.00114422,0.00105776,0.00037757,0.00112254,0.00273440,-0. 00062256,-0.00081295,0.00004372,0.00025695,0.00018468,-0.00010509,0.00 029241,-0.00004908,-0.00003380,0.00001404,-0.00002781,-0.00000264,0.00 001134,-0.00009028,0.00010781,-0.00003055,0.00007663,-0.00003371,0.000 05183,-0.00055697,-0.00216469,0.00411805,0.00242964,0.00373527,-0.0035 3844,-0.00032970,-0.00001586,-0.00018864,-0.00082416,0.00168489,-0.000 55115,0.00219105,-0.00001724,0.00006491,-0.00035468,-0.00004920,0.0000 2810,0.00001786,-0.00000953,0.00000669,0.00002716,0.00017516,-0.000071 18,0.00010658,0.00003565,0.00004930,0.00001287,-0.00228455,-0.00154683 ,-0.00042440,0.00160741,0.00169296,0.00027051,0.00038842,-0.00022982,- 0.00005023,-0.00153101,0.00055702,0.00299841,0.00359373,0.00100846,-0. 00014506,0.00010587,0.00021977,-0.00000021,-0.00005524,-0.00002747,0.0 0002311,0.00001413,-0.00000881,0.00009759,-0.00011954,-0.00014496,0.00 007653,-0.00003347,-0.00003318,-0.00302193,-0.00197263,-0.00173129,0.0 0047572,0.00108946,-0.00030210,0.00048282,-0.00082558,0.00048053,-0.00 098698,-0.00179672,0.00053907\\@ The archive entry for this job was punched. CHARLIE BROWN.."I CAN'T GET THAT STUPID KITE IN THE AIR... I CAN'T... I C A N N O T..." LUCY.."OH COME NOW CHARLIE BROWN...THAT'S NO WAY TO TALK... THE TROUBLE WITH YOU IS YOU DON'T BELIEVE IN YOURSELF... YOU DON'T BELIEVE IN YOUR OWN ABILITIES... YOU'VE GOT TO SAY TO YOURSELF...'I BELIEVE I CAN FLY THIS KITE.'... GO AHEAD SAY IT...." CHARLIE BROWN.."I BELIEVE THAT I CAN FLY THIS STUPID KITE.....I BELIEVE THAT I CAN FLY THIS KITE........ I A C T U A L L Y B E L I E V E T H A T I C A N ******" LUCY.."I'LL BET YOU TEN-TO-ONE YOU'RE WRONG......." SCHULZ Job cpu time: 0 days 8 hours 30 minutes 15.0 seconds. Elapsed time: 0 days 0 hours 32 minutes 56.6 seconds. File lengths (MBytes): RWF= 67 Int= 0 D2E= 0 Chk= 43 Scr= 1 Normal termination of Gaussian 16 at Tue Mar 11 07:48:35 2025. -----Kestrel cluster job statistics----- Time info: real 34m5.946s user 521m37.906s sys 2m10.129s Disk space usage: 272K /scratch/44377