Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 23752. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 09-May-2019 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\md5317\Desktop\2ndyearlab\Project\[N(CH3)4]+_OPT_631G_ DP_FREQ.chk Default route: MaxDisk=10GB -------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity -------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ----------------------------- [N(CH3)4]+ Frequency Analysis ----------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -0.08379 -0.99209 -1.13445 H -1.00439 -1.56681 -1.03335 H -0.08452 -0.44862 -2.07927 H 0.77875 -1.65676 -1.08646 C 0.00224 -0.73943 1.31585 H 0.86436 -1.40572 1.34477 H 0.06272 -0.01477 2.1278 H -0.9188 -1.31649 1.39797 C -1.18957 0.92756 -0.05389 H -1.11983 1.63911 0.76885 H -1.18183 1.45647 -1.0069 H -2.10147 0.33771 0.03863 C 1.27112 0.80396 -0.12752 H 1.25955 1.33383 -1.07996 H 1.32216 1.51644 0.69577 H 2.12327 0.1255 -0.08779 N 0. 0.00002 -0.00001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 -0.083786 -0.992091 -1.134451 2 1 0 -1.004395 -1.566809 -1.033345 3 1 0 -0.084520 -0.448621 -2.079270 4 1 0 0.778748 -1.656759 -1.086462 5 6 0 0.002236 -0.739427 1.315853 6 1 0 0.864361 -1.405722 1.344772 7 1 0 0.062719 -0.014773 2.127801 8 1 0 -0.918798 -1.316488 1.397974 9 6 0 -1.189566 0.927558 -0.053885 10 1 0 -1.119831 1.639107 0.768845 11 1 0 -1.181825 1.456466 -1.006898 12 1 0 -2.101466 0.337708 0.038628 13 6 0 1.271120 0.803955 -0.127517 14 1 0 1.259547 1.333826 -1.079960 15 1 0 1.322159 1.516440 0.695768 16 1 0 2.123271 0.125498 -0.087794 17 7 0 0.000000 0.000022 -0.000008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089974 0.000000 3 H 1.089974 1.786190 0.000000 4 H 1.089978 1.786200 1.786196 0.000000 5 C 2.464798 2.686373 3.408659 2.686184 0.000000 6 H 2.686377 3.028801 3.679739 2.445659 1.089975 7 H 3.408651 3.679727 4.231944 3.679715 1.089973 8 H 2.686197 2.445670 3.679734 3.028179 1.089976 9 C 2.464838 2.686168 2.686481 3.408690 2.464835 10 H 3.408684 3.679553 3.679978 4.231962 2.686201 11 H 2.686520 3.028593 2.446102 3.679993 3.408683 12 H 2.686171 2.445378 3.028511 3.679587 2.686463 13 C 2.464846 3.408668 2.686270 2.686470 2.464835 14 H 2.686522 3.679849 2.445865 3.028995 3.408684 15 H 3.408682 4.231916 3.679816 3.679787 2.686194 16 H 2.686186 3.679710 3.028189 2.445715 2.686468 17 N 1.509394 2.128745 2.128792 2.128792 1.509397 6 7 8 9 10 6 H 0.000000 7 H 1.786198 0.000000 8 H 1.786183 1.786193 0.000000 9 C 3.408673 2.686254 2.686439 0.000000 10 H 3.679632 2.445507 3.028491 1.089977 0.000000 11 H 4.231944 3.679643 3.679928 1.089971 1.786187 12 H 3.679904 3.028627 2.445995 1.089974 1.786187 13 C 2.686217 2.686449 3.408686 2.464888 2.686557 14 H 3.679758 3.679789 4.231963 2.686268 3.028649 15 H 3.028170 2.445715 3.679737 2.686545 2.446161 16 H 2.445758 3.028929 3.679812 3.408715 3.680021 17 N 2.128772 2.128785 2.128789 1.509402 2.128792 11 12 13 14 15 11 H 0.000000 12 H 1.786193 0.000000 13 C 2.686265 3.408713 0.000000 14 H 2.445542 3.679660 1.089975 0.000000 15 H 3.028631 3.680007 1.089972 1.786191 0.000000 16 H 3.679659 4.231952 1.089974 1.786188 1.786189 17 N 2.128795 2.128775 1.509408 2.128800 2.128787 16 17 16 H 0.000000 17 N 2.128786 0.000000 Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 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 -0.085858 -0.987288 -1.138479 2 1 0 -1.005911 -1.562953 -1.037701 3 1 0 -0.089080 -0.439791 -2.080965 4 1 0 0.777154 -1.651666 -1.095321 5 6 0 0.005691 -0.745035 1.312676 6 1 0 0.868250 -1.410959 1.336758 7 1 0 0.067649 -0.023818 2.127568 8 1 0 -0.914830 -1.322962 1.394460 9 6 0 -1.190203 0.927106 -0.047176 10 1 0 -1.118960 1.635177 0.778421 11 1 0 -1.184960 1.460081 -0.997938 12 1 0 -2.101558 0.336351 0.044925 13 6 0 1.270375 0.805211 -0.127020 14 1 0 1.256304 1.339135 -1.077163 15 1 0 1.322922 1.514205 0.699179 16 1 0 2.122992 0.127073 -0.092163 17 7 0 0.000000 0.000022 -0.000008 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6178317 4.6177416 4.6176763 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A symmetry. There are 135 symmetry adapted basis functions of A symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.1020727446 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 135 RedAO= T EigKep= 6.01D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=43473790. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -214.181274189 A.U. after 12 cycles NFock= 12 Conv=0.65D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 135 NBasis= 135 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 135 NOA= 21 NOB= 21 NVA= 114 NVB= 114 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 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=11111111111111111 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=43403637. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 4.43D-15 1.85D-09 XBig12= 2.57D+01 1.89D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 4.43D-15 1.85D-09 XBig12= 7.42D-01 1.81D-01. 51 vectors produced by pass 2 Test12= 4.43D-15 1.85D-09 XBig12= 2.63D-03 9.05D-03. 51 vectors produced by pass 3 Test12= 4.43D-15 1.85D-09 XBig12= 2.53D-06 2.92D-04. 51 vectors produced by pass 4 Test12= 4.43D-15 1.85D-09 XBig12= 1.23D-09 6.16D-06. 10 vectors produced by pass 5 Test12= 4.43D-15 1.85D-09 XBig12= 5.40D-13 1.25D-07. 3 vectors produced by pass 6 Test12= 4.43D-15 1.85D-09 XBig12= 2.34D-16 2.75D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 268 with 54 vectors. Isotropic polarizability for W= 0.000000 47.60 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.64880 -10.41429 -10.41429 -10.41429 -10.41427 Alpha occ. eigenvalues -- -1.19647 -0.92561 -0.92561 -0.92560 -0.80752 Alpha occ. eigenvalues -- -0.69901 -0.69900 -0.69900 -0.62252 -0.62251 Alpha occ. eigenvalues -- -0.58039 -0.58039 -0.58039 -0.57937 -0.57937 Alpha occ. eigenvalues -- -0.57936 Alpha virt. eigenvalues -- -0.13299 -0.06860 -0.06658 -0.06658 -0.06658 Alpha virt. eigenvalues -- -0.02628 -0.02628 -0.02628 -0.01156 -0.01155 Alpha virt. eigenvalues -- -0.00422 -0.00422 -0.00422 0.03893 0.03893 Alpha virt. eigenvalues -- 0.03893 0.29162 0.29162 0.29164 0.29674 Alpha virt. eigenvalues -- 0.29676 0.37133 0.44846 0.44846 0.44847 Alpha virt. eigenvalues -- 0.54829 0.54829 0.54831 0.62481 0.62482 Alpha virt. eigenvalues -- 0.62483 0.67853 0.67854 0.67854 0.67986 Alpha virt. eigenvalues -- 0.73009 0.73123 0.73124 0.73126 0.73834 Alpha virt. eigenvalues -- 0.73835 0.77930 0.77930 0.77930 1.03589 Alpha virt. eigenvalues -- 1.03589 1.27497 1.27501 1.27504 1.30281 Alpha virt. eigenvalues -- 1.30282 1.30282 1.58826 1.61882 1.61882 Alpha virt. eigenvalues -- 1.61883 1.63905 1.63905 1.69279 1.69279 Alpha virt. eigenvalues -- 1.69281 1.82238 1.82238 1.82238 1.83666 Alpha virt. eigenvalues -- 1.86883 1.86884 1.86886 1.90597 1.91346 Alpha virt. eigenvalues -- 1.91347 1.91347 1.92386 1.92387 2.10506 Alpha virt. eigenvalues -- 2.10507 2.10508 2.21833 2.21834 2.21835 Alpha virt. eigenvalues -- 2.40743 2.40745 2.44153 2.44154 2.44155 Alpha virt. eigenvalues -- 2.47266 2.47868 2.47869 2.47870 2.66447 Alpha virt. eigenvalues -- 2.66447 2.66447 2.71301 2.71302 2.75313 Alpha virt. eigenvalues -- 2.75314 2.75315 2.96037 3.03808 3.03808 Alpha virt. eigenvalues -- 3.03808 3.20559 3.20559 3.20560 3.23361 Alpha virt. eigenvalues -- 3.23362 3.23363 3.32490 3.32491 3.96328 Alpha virt. eigenvalues -- 4.31135 4.33180 4.33181 4.33183 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.64880 -10.41429 -10.41429 -10.41429 -10.41427 1 1 C 1S 0.00000 -0.41950 0.72910 -0.18684 0.49349 2 2S -0.00003 -0.02126 0.03691 -0.00945 0.02419 3 2PX 0.00002 -0.00014 -0.00001 0.00009 0.00002 4 2PY 0.00018 -0.00030 0.00039 -0.00020 0.00024 5 2PZ 0.00020 -0.00024 0.00055 -0.00006 0.00028 6 3S -0.00017 0.00738 -0.01268 0.00323 -0.00547 7 3PX 0.00000 0.00120 0.00036 -0.00095 -0.00002 8 3PY -0.00004 0.00104 -0.00036 0.00116 0.00020 9 3PZ -0.00005 0.00010 -0.00153 -0.00048 0.00025 10 4XX 0.00001 0.00370 -0.00637 0.00166 -0.00455 11 4YY 0.00012 0.00375 -0.00643 0.00173 -0.00454 12 4ZZ 0.00016 0.00367 -0.00655 0.00157 -0.00454 13 4XY 0.00001 0.00009 0.00003 -0.00007 0.00000 14 4XZ 0.00001 0.00005 0.00001 -0.00004 0.00000 15 4YZ 0.00015 0.00007 -0.00007 0.00006 0.00001 16 2 H 1S -0.00002 0.00013 0.00009 -0.00003 -0.00016 17 2S -0.00004 -0.00038 0.00228 -0.00063 0.00105 18 3PX -0.00002 0.00008 -0.00011 0.00008 -0.00005 19 3PY -0.00004 0.00003 -0.00004 -0.00006 -0.00004 20 3PZ -0.00003 -0.00002 0.00010 0.00003 -0.00001 21 3 H 1S -0.00002 -0.00009 -0.00006 -0.00012 -0.00015 22 2S -0.00004 -0.00149 0.00151 -0.00110 0.00107 23 3PX 0.00000 -0.00008 -0.00003 0.00006 0.00000 24 3PY -0.00002 -0.00008 0.00012 -0.00005 0.00002 25 3PZ -0.00005 0.00004 -0.00008 0.00000 -0.00006 26 4 H 1S -0.00002 -0.00008 0.00001 0.00015 -0.00015 27 2S -0.00004 -0.00142 0.00189 0.00027 0.00108 28 3PX 0.00001 -0.00012 0.00010 -0.00005 0.00005 29 3PY -0.00004 -0.00003 -0.00008 0.00001 -0.00004 30 3PZ -0.00003 0.00000 0.00010 0.00002 -0.00001 31 5 C 1S 0.00000 -0.23053 -0.61420 -0.55030 0.50280 32 2S -0.00003 -0.01169 -0.03111 -0.02786 0.02466 33 2PX 0.00000 -0.00012 -0.00003 0.00009 0.00000 34 2PY 0.00013 -0.00018 -0.00019 -0.00031 0.00019 35 2PZ -0.00023 0.00014 0.00054 0.00040 -0.00033 36 3S -0.00017 0.00408 0.01075 0.00957 -0.00564 37 3PX 0.00000 0.00120 0.00037 -0.00095 -0.00004 38 3PY -0.00003 0.00103 -0.00031 0.00117 0.00015 39 3PZ 0.00006 0.00005 -0.00154 -0.00052 -0.00026 40 4XX 0.00001 0.00204 0.00536 0.00484 -0.00463 41 4YY 0.00008 0.00206 0.00537 0.00489 -0.00463 42 4ZZ 0.00021 0.00200 0.00555 0.00487 -0.00462 43 4XY 0.00000 0.00007 0.00003 -0.00007 0.00000 44 4XZ 0.00000 -0.00007 -0.00002 0.00005 0.00000 45 4YZ -0.00013 -0.00008 -0.00001 -0.00010 -0.00001 46 6 H 1S -0.00002 -0.00006 -0.00011 0.00011 -0.00015 47 2S -0.00004 -0.00086 -0.00206 -0.00080 0.00111 48 3PX 0.00001 -0.00009 -0.00008 -0.00009 0.00005 49 3PY -0.00003 -0.00006 0.00007 0.00005 -0.00004 50 3PZ 0.00004 -0.00001 0.00008 0.00002 0.00001 51 7 H 1S -0.00002 -0.00011 0.00009 -0.00008 -0.00015 52 2S -0.00004 -0.00112 -0.00108 -0.00180 0.00109 53 3PX 0.00000 -0.00008 -0.00004 0.00006 0.00001 54 3PY -0.00001 -0.00005 -0.00011 -0.00011 0.00003 55 3PZ 0.00005 0.00000 -0.00006 -0.00003 0.00006 56 8 H 1S -0.00002 0.00014 -0.00003 -0.00006 -0.00015 57 2S -0.00004 0.00017 -0.00167 -0.00170 0.00108 58 3PX -0.00001 0.00005 0.00008 0.00013 -0.00005 59 3PY -0.00003 0.00001 0.00009 -0.00003 -0.00004 60 3PZ 0.00004 -0.00001 0.00008 0.00002 0.00002 61 9 C 1S 0.00000 -0.16597 -0.23648 0.80079 0.51117 62 2S -0.00003 -0.00842 -0.01198 0.04056 0.02509 63 2PX 0.00021 -0.00021 -0.00017 0.00056 0.00030 64 2PY -0.00017 -0.00002 0.00014 -0.00048 -0.00023 65 2PZ 0.00001 -0.00001 0.00014 0.00007 0.00001 66 3S -0.00017 0.00295 0.00416 -0.01400 -0.00578 67 3PX -0.00005 0.00121 0.00038 -0.00100 0.00021 68 3PY 0.00004 0.00101 -0.00034 0.00119 -0.00019 69 3PZ 0.00000 0.00007 -0.00150 -0.00049 0.00002 70 4XX 0.00017 0.00159 0.00211 -0.00710 -0.00470 71 4YY 0.00011 0.00138 0.00210 -0.00710 -0.00470 72 4ZZ 0.00001 0.00141 0.00205 -0.00703 -0.00470 73 4XY -0.00014 0.00003 -0.00003 0.00011 -0.00001 74 4XZ 0.00001 0.00000 -0.00007 -0.00003 0.00000 75 4YZ -0.00001 -0.00001 0.00011 0.00003 0.00000 76 10 H 1S -0.00002 -0.00010 0.00012 0.00004 -0.00015 77 2S -0.00004 -0.00093 0.00003 0.00218 0.00112 78 3PX -0.00004 -0.00007 -0.00003 0.00006 0.00000 79 3PY 0.00004 -0.00005 -0.00007 0.00004 0.00005 80 3PZ 0.00001 0.00002 0.00000 0.00015 0.00005 81 11 H 1S -0.00002 -0.00007 -0.00015 -0.00004 -0.00015 82 2S -0.00004 -0.00074 -0.00133 0.00181 0.00113 83 3PX -0.00004 -0.00008 -0.00002 0.00006 -0.00001 84 3PY 0.00004 -0.00007 0.00004 0.00003 0.00004 85 3PZ -0.00002 -0.00001 0.00006 -0.00015 -0.00006 86 12 H 1S -0.00002 0.00015 0.00000 0.00006 -0.00015 87 2S -0.00004 0.00036 -0.00056 0.00228 0.00110 88 3PX -0.00005 0.00004 0.00003 -0.00007 -0.00006 89 3PY 0.00002 0.00001 0.00005 -0.00015 -0.00003 90 3PZ 0.00000 -0.00002 0.00009 0.00004 0.00000 91 13 C 1S 0.00000 0.85411 0.14638 -0.08470 0.47741 92 2S -0.00003 0.04323 0.00740 -0.00428 0.02338 93 2PX -0.00023 -0.00065 -0.00013 0.00015 -0.00030 94 2PY -0.00014 -0.00044 -0.00003 -0.00008 -0.00019 95 2PZ 0.00002 0.00005 0.00016 0.00004 0.00003 96 3S -0.00017 -0.01484 -0.00251 0.00144 -0.00519 97 3PX 0.00006 0.00124 0.00037 -0.00096 -0.00030 98 3PY 0.00004 0.00105 -0.00033 0.00115 -0.00017 99 3PZ -0.00001 0.00006 -0.00150 -0.00049 0.00004 100 4XX 0.00020 -0.00761 -0.00133 0.00087 -0.00439 101 4YY 0.00009 -0.00756 -0.00126 0.00069 -0.00440 102 4ZZ 0.00001 -0.00750 -0.00130 0.00070 -0.00441 103 4XY 0.00013 -0.00011 0.00001 -0.00006 0.00001 104 4XZ -0.00002 0.00000 0.00008 0.00002 0.00000 105 4YZ -0.00001 0.00000 0.00010 0.00003 0.00000 106 14 H 1S -0.00002 0.00002 -0.00011 -0.00011 -0.00015 107 2S -0.00004 0.00226 -0.00020 -0.00080 0.00103 108 3PX 0.00004 -0.00007 -0.00003 0.00006 0.00001 109 3PY 0.00003 0.00003 0.00007 -0.00005 0.00004 110 3PZ -0.00002 -0.00016 0.00001 -0.00002 -0.00005 111 15 H 1S -0.00002 -0.00001 0.00016 -0.00004 -0.00015 112 2S -0.00004 0.00207 0.00116 -0.00043 0.00102 113 3PX 0.00004 -0.00006 -0.00002 0.00006 0.00002 114 3PY 0.00004 0.00007 -0.00002 -0.00007 0.00005 115 3PZ 0.00001 0.00015 0.00004 0.00004 0.00004 116 16 H 1S -0.00002 0.00004 -0.00004 0.00016 -0.00015 117 2S -0.00004 0.00233 0.00018 0.00057 0.00104 118 3PX 0.00005 0.00006 0.00002 -0.00003 0.00006 119 3PY 0.00001 -0.00016 -0.00001 0.00000 -0.00003 120 3PZ 0.00000 0.00000 0.00010 0.00003 0.00000 121 17 N 1S 0.99272 0.00000 0.00000 0.00000 -0.00006 122 2S 0.03465 0.00001 0.00001 -0.00001 0.00050 123 2PX 0.00000 0.00001 0.00000 -0.00001 0.00000 124 2PY 0.00000 0.00001 0.00000 0.00001 0.00000 125 2PZ 0.00000 0.00000 -0.00002 -0.00001 0.00000 126 3S 0.00362 0.00002 0.00001 -0.00001 0.00109 127 3PX 0.00000 0.00052 0.00016 -0.00041 -0.00002 128 3PY 0.00000 0.00044 -0.00014 0.00050 0.00000 129 3PZ 0.00000 0.00003 -0.00065 -0.00021 0.00001 130 4XX -0.00835 -0.00022 0.00002 -0.00020 -0.00024 131 4YY -0.00835 0.00003 -0.00005 -0.00003 -0.00024 132 4ZZ -0.00835 0.00018 0.00002 0.00024 -0.00025 133 4XY 0.00000 -0.00023 -0.00011 0.00022 0.00001 134 4XZ 0.00000 0.00004 -0.00001 -0.00001 0.00000 135 4YZ 0.00000 0.00007 -0.00032 -0.00007 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -1.19647 -0.92561 -0.92561 -0.92560 -0.80752 1 1 C 1S -0.05893 0.10511 0.10224 0.08280 0.07372 2 2S 0.11089 -0.20624 -0.20062 -0.16248 -0.14713 3 2PX 0.00420 -0.03385 0.02759 0.00544 0.00708 4 2PY 0.04832 -0.00329 0.00216 -0.03849 0.08134 5 2PZ 0.05572 -0.01947 -0.02815 0.01337 0.09379 6 3S 0.03493 -0.17667 -0.17183 -0.13914 -0.17537 7 3PX -0.00023 -0.00504 0.00406 0.00077 0.00096 8 3PY -0.00278 -0.00081 0.00002 -0.00595 0.01097 9 3PZ -0.00319 -0.00325 -0.00454 0.00170 0.01264 10 4XX -0.00684 0.00560 0.00598 0.00509 -0.00233 11 4YY 0.00139 0.00548 0.00606 -0.00027 0.00641 12 4ZZ 0.00413 0.00309 0.00172 0.00632 0.00931 13 4XY 0.00083 -0.00220 0.00177 0.00007 0.00088 14 4XZ 0.00096 -0.00309 0.00223 0.00054 0.00102 15 4YZ 0.01105 -0.00191 -0.00213 -0.00220 0.01173 16 2 H 1S 0.02343 -0.05824 -0.07920 -0.04814 -0.07939 17 2S 0.00348 -0.01091 -0.02164 -0.00971 -0.03231 18 3PX 0.00275 -0.00574 -0.00588 -0.00394 -0.00494 19 3PY 0.00225 -0.00290 -0.00386 -0.00325 -0.00236 20 3PZ 0.00035 0.00041 0.00026 0.00101 0.00144 21 3 H 1S 0.02343 -0.06368 -0.05763 -0.06785 -0.07939 22 2S 0.00347 -0.01357 -0.01110 -0.01934 -0.03231 23 3PX 0.00006 -0.00079 0.00066 0.00012 0.00005 24 3PY -0.00105 0.00339 0.00324 0.00254 0.00376 25 3PZ 0.00341 -0.00567 -0.00538 -0.00525 -0.00423 26 4 H 1S 0.02343 -0.08051 -0.06008 -0.04348 -0.07939 27 2S 0.00346 -0.02180 -0.01229 -0.00741 -0.03231 28 3PX -0.00248 0.00547 0.00545 0.00365 0.00476 29 3PY 0.00251 -0.00470 -0.00337 -0.00337 -0.00284 30 3PZ 0.00052 0.00007 -0.00012 0.00076 0.00113 31 5 C 1S -0.05893 0.00009 0.03994 -0.16359 0.07372 32 2S 0.11089 -0.00018 -0.07838 0.32100 -0.14713 33 2PX -0.00028 -0.03122 0.03021 0.00724 -0.00047 34 2PY 0.03646 0.02695 0.02291 0.02088 0.06138 35 2PZ -0.06424 0.01545 0.02107 -0.02176 -0.10815 36 3S 0.03491 -0.00015 -0.06712 0.27492 -0.17537 37 3PX 0.00001 -0.00462 0.00448 0.00108 -0.00006 38 3PY -0.00210 0.00399 0.00331 0.00346 0.00827 39 3PZ 0.00369 0.00229 0.00329 -0.00388 -0.01458 40 4XX -0.00691 -0.00017 0.00199 -0.00944 -0.00240 41 4YY -0.00218 0.00265 0.00458 -0.00724 0.00261 42 4ZZ 0.00776 -0.00246 -0.00119 -0.00534 0.01317 43 4XY -0.00004 -0.00139 0.00141 0.00033 -0.00004 44 4XZ 0.00007 0.00309 -0.00296 -0.00070 0.00008 45 4YZ -0.00961 -0.00161 -0.00082 -0.00340 -0.01020 46 6 H 1S 0.02343 -0.01687 -0.02232 0.10582 -0.07939 47 2S 0.00347 -0.00824 -0.00424 0.02440 -0.03231 48 3PX -0.00253 0.00047 0.00250 -0.00816 0.00469 49 3PY 0.00237 -0.00035 -0.00076 0.00664 -0.00304 50 3PZ -0.00081 0.00049 0.00040 -0.00024 -0.00090 51 7 H 1S 0.02343 0.01131 -0.01316 0.10808 -0.07939 52 2S 0.00347 0.00554 0.00024 0.02551 -0.03231 53 3PX -0.00018 -0.00079 0.00079 -0.00044 0.00033 54 3PY -0.00169 0.00000 0.00160 -0.00688 0.00451 55 3PZ -0.00313 -0.00046 0.00137 -0.00805 0.00340 56 8 H 1S 0.02343 0.00539 -0.04145 0.10117 -0.07939 57 2S 0.00347 0.00265 -0.01359 0.02213 -0.03231 58 3PX 0.00270 -0.00033 -0.00264 0.00871 -0.00501 59 3PY 0.00212 0.00091 -0.00155 0.00555 -0.00256 60 3PZ -0.00098 0.00030 0.00076 -0.00074 -0.00059 61 9 C 1S -0.05893 -0.15562 0.01738 0.06194 0.07372 62 2S 0.11089 0.30536 -0.03410 -0.12154 -0.14714 63 2PX 0.05825 0.02278 0.02411 -0.01398 0.09806 64 2PY -0.04537 -0.01510 0.03629 0.00209 -0.07638 65 2PZ 0.00231 0.01755 0.00554 0.04000 0.00389 66 3S 0.03492 0.26156 -0.02920 -0.10408 -0.17537 67 3PX -0.00334 0.00395 0.00351 -0.00230 0.01322 68 3PY 0.00261 -0.00268 0.00542 0.00048 -0.01030 69 3PZ -0.00012 0.00263 0.00081 0.00591 0.00052 70 4XX 0.00515 -0.00518 0.00439 0.00138 0.01040 71 4YY 0.00041 -0.00694 -0.00340 0.00332 0.00536 72 4ZZ -0.00688 -0.00883 0.00134 0.00364 -0.00238 73 4XY -0.01085 -0.00312 0.00135 0.00132 -0.01151 74 4XZ 0.00055 0.00168 0.00064 0.00356 0.00059 75 4YZ -0.00043 -0.00111 -0.00011 -0.00239 -0.00046 76 10 H 1S 0.02343 0.10566 0.00051 -0.02858 -0.07939 77 2S 0.00346 0.02565 0.00316 -0.00361 -0.03231 78 3PX 0.00046 -0.00055 0.00068 0.00009 0.00132 79 3PY -0.00260 -0.00684 0.00081 0.00179 0.00312 80 3PZ -0.00239 -0.00753 0.00018 0.00319 0.00453 81 11 H 1S 0.02343 0.09431 -0.00621 -0.05521 -0.07939 82 2S 0.00348 0.02011 -0.00013 -0.01665 -0.03231 83 3PX 0.00066 0.00003 0.00065 -0.00021 0.00096 84 3PY -0.00209 -0.00461 0.00112 0.00259 0.00217 85 3PZ 0.00281 0.00863 -0.00045 -0.00372 -0.00514 86 12 H 1S 0.02343 0.09975 -0.02777 -0.03550 -0.07939 87 2S 0.00347 0.02276 -0.01068 -0.00702 -0.03231 88 3PX 0.00335 0.00840 -0.00165 -0.00312 -0.00402 89 3PY 0.00121 0.00537 -0.00053 -0.00204 -0.00394 90 3PZ -0.00024 -0.00044 0.00035 0.00125 0.00054 91 13 C 1S -0.05893 0.05042 -0.15955 0.01885 0.07372 92 2S 0.11089 -0.09894 0.31309 -0.03699 -0.14714 93 2PX -0.06217 -0.01255 -0.02895 0.01449 -0.10466 94 2PY -0.03940 0.03881 -0.00587 -0.01023 -0.06633 95 2PZ 0.00622 0.01355 0.01169 0.04015 0.01046 96 3S 0.03491 -0.08475 0.26815 -0.03169 -0.17537 97 3PX 0.00357 -0.00166 -0.00490 0.00222 -0.01411 98 3PY 0.00226 0.00588 -0.00127 -0.00147 -0.00894 99 3PZ -0.00036 0.00199 0.00180 0.00595 0.00141 100 4XX 0.00683 0.00464 -0.00418 -0.00122 0.01218 101 4YY -0.00139 -0.00123 -0.00842 0.00224 0.00346 102 4ZZ -0.00677 0.00338 -0.00889 0.00153 -0.00226 103 4XY 0.01005 -0.00275 0.00255 -0.00003 0.01067 104 4XZ -0.00159 -0.00141 -0.00143 -0.00371 -0.00168 105 4YZ -0.00101 -0.00024 -0.00067 -0.00213 -0.00107 106 14 H 1S 0.02343 -0.03054 0.10101 -0.02910 -0.07939 107 2S 0.00347 -0.00650 0.02273 -0.01107 -0.03231 108 3PX -0.00068 -0.00050 -0.00007 0.00034 -0.00108 109 3PY -0.00202 0.00231 -0.00476 0.00112 0.00227 110 3PZ 0.00286 -0.00233 0.00900 -0.00144 -0.00507 111 15 H 1S 0.02343 -0.01920 0.10774 -0.00247 -0.07939 112 2S 0.00348 -0.00096 0.02601 0.00194 -0.03231 113 3PX -0.00087 -0.00042 -0.00075 0.00025 -0.00071 114 3PY -0.00253 0.00210 -0.00680 -0.00009 0.00322 115 3PZ -0.00235 0.00189 -0.00786 0.00121 0.00460 116 16 H 1S 0.02343 -0.04737 0.09856 -0.00474 -0.07940 117 2S 0.00347 -0.01474 0.02152 0.00084 -0.03231 118 3PX -0.00322 0.00321 -0.00789 0.00067 0.00364 119 3PY 0.00153 -0.00197 0.00631 -0.00064 -0.00432 120 3PZ -0.00003 0.00047 -0.00009 0.00097 0.00029 121 17 N 1S -0.18455 0.00000 0.00000 0.00000 -0.10171 122 2S 0.37965 0.00001 0.00000 0.00000 0.23468 123 2PX 0.00000 -0.16841 0.16258 0.04053 0.00000 124 2PY -0.00001 0.14547 0.17039 -0.07902 0.00000 125 2PZ 0.00000 0.08315 0.03121 0.22034 0.00000 126 3S 0.43074 0.00000 0.00003 -0.00001 0.36800 127 3PX 0.00002 -0.08359 0.08069 0.02011 0.00000 128 3PY 0.00000 0.07221 0.08457 -0.03922 0.00000 129 3PZ 0.00000 0.04128 0.01548 0.10937 0.00001 130 4XX -0.00501 0.00554 0.00930 -0.00476 -0.00606 131 4YY -0.00501 -0.00006 -0.00134 -0.00222 -0.00606 132 4ZZ -0.00501 -0.00548 -0.00797 0.00698 -0.00606 133 4XY 0.00000 -0.01075 0.00805 0.00191 0.00000 134 4XZ 0.00000 0.00031 -0.00171 -0.00034 0.00000 135 4YZ 0.00000 -0.00554 -0.00423 -0.01150 0.00000 11 12 13 14 15 O O O O O Eigenvalues -- -0.69901 -0.69900 -0.69900 -0.62252 -0.62251 1 1 C 1S 0.02778 -0.02668 -0.03510 0.00000 0.00000 2 2S -0.05504 0.05286 0.06953 0.00001 0.00000 3 2PX 0.15290 0.01877 0.08659 -0.14229 -0.18803 4 2PY 0.10177 0.03196 -0.17555 -0.13702 0.11474 5 2PZ 0.06892 -0.19117 -0.06747 0.12949 -0.08529 6 3S -0.09677 0.09293 0.12228 -0.00002 -0.00002 7 3PX 0.05669 0.00794 0.03375 -0.07459 -0.09854 8 3PY 0.02787 0.02208 -0.05288 -0.07182 0.06014 9 3PZ 0.01388 -0.06042 -0.01018 0.06788 -0.04472 10 4XX -0.00379 -0.00213 0.00686 0.00521 -0.00327 11 4YY 0.00462 0.00434 -0.00774 -0.00155 0.00040 12 4ZZ 0.00397 -0.00682 -0.00520 -0.00366 0.00288 13 4XY -0.00039 -0.00012 -0.00186 0.00380 0.00573 14 4XZ 0.00801 0.00052 0.00404 -0.00188 -0.00221 15 4YZ 0.00704 -0.00981 -0.00890 0.00306 -0.00234 16 2 H 1S -0.11942 -0.00439 0.03739 0.12119 0.05350 17 2S -0.06786 -0.01100 0.01313 0.07359 0.03251 18 3PX -0.00401 0.00080 0.00388 0.00375 -0.00078 19 3PY -0.00304 0.00021 -0.00115 0.00161 0.00411 20 3PZ 0.00089 -0.00347 -0.00165 0.00204 -0.00186 21 3 H 1S -0.02869 0.12111 0.01384 -0.10692 0.07821 22 2S -0.00983 0.06928 -0.00194 -0.06493 0.04749 23 3PX 0.00218 0.00035 0.00118 -0.00280 -0.00362 24 3PY 0.00297 -0.00252 -0.00406 0.00057 -0.00014 25 3PZ -0.00083 0.00441 0.00004 -0.00356 0.00279 26 4 H 1S 0.00960 0.01631 0.12378 -0.01423 -0.13171 27 2S 0.01467 0.00224 0.06842 -0.00863 -0.08000 28 3PX 0.00259 -0.00118 -0.00485 -0.00205 0.00295 29 3PY 0.00184 0.00115 0.00277 -0.00323 -0.00309 30 3PZ 0.00178 -0.00323 -0.00063 0.00252 -0.00158 31 5 C 1S -0.01875 -0.03281 0.03589 0.00000 0.00000 32 2S 0.03715 0.06499 -0.07109 -0.00001 0.00001 33 2PX 0.14086 0.03183 0.10142 0.12798 0.19851 34 2PY -0.11673 0.04198 0.14850 -0.17237 0.11166 35 2PZ 0.03190 0.19649 -0.10516 -0.09841 0.06256 36 3S 0.06532 0.11429 -0.12500 0.00002 -0.00001 37 3PX 0.05299 0.01192 0.03828 0.06709 0.10405 38 3PY -0.03863 0.02514 0.04574 -0.09035 0.05854 39 3PZ 0.00262 0.05757 -0.02164 -0.05159 0.03280 40 4XX 0.00401 -0.00107 -0.00707 0.00451 -0.00418 41 4YY -0.00389 0.00636 0.00476 -0.00196 0.00221 42 4ZZ -0.00336 -0.01096 0.00851 -0.00256 0.00197 43 4XY -0.00286 0.00027 -0.00132 -0.00483 -0.00550 44 4XZ -0.00704 -0.00110 -0.00454 -0.00130 -0.00084 45 4YZ 0.00508 0.00810 -0.00860 -0.00323 0.00275 46 6 H 1S 0.11549 0.03027 -0.03774 0.12117 0.05351 47 2S 0.06813 0.00929 -0.01312 0.07357 0.03250 48 3PX -0.00333 -0.00171 0.00399 -0.00360 0.00116 49 3PY 0.00306 0.00198 0.00040 0.00151 0.00431 50 3PZ -0.00076 0.00322 -0.00190 -0.00235 0.00102 51 7 H 1S -0.00848 0.12376 -0.01705 -0.10692 0.07821 52 2S -0.01118 0.06910 0.00011 -0.06494 0.04750 53 3PX 0.00198 0.00001 0.00155 0.00287 0.00357 54 3PY -0.00215 -0.00402 0.00396 0.00101 -0.00102 55 3PZ 0.00094 -0.00373 -0.00065 0.00340 -0.00267 56 8 H 1S -0.01351 0.00954 -0.12413 -0.01427 -0.13169 57 2S -0.01441 -0.00397 -0.06838 -0.00865 -0.07997 58 3PX 0.00195 0.00184 -0.00513 0.00172 -0.00321 59 3PY -0.00209 0.00102 -0.00242 -0.00384 -0.00243 60 3PZ 0.00117 0.00344 -0.00020 -0.00181 0.00214 61 9 C 1S -0.03957 0.02412 -0.02385 0.00000 0.00000 62 2S 0.07838 -0.04777 0.04724 0.00000 0.00001 63 2PX -0.10823 0.18235 -0.04736 0.11182 -0.09274 64 2PY 0.15062 0.05300 0.12409 0.13553 -0.12797 65 2PZ -0.10788 -0.02482 0.13753 -0.15789 -0.17555 66 3S 0.13780 -0.08401 0.08310 -0.00002 -0.00003 67 3PX -0.02280 0.05773 -0.00701 0.05861 -0.04861 68 3PY 0.04273 0.02849 0.03828 0.07105 -0.06706 69 3PZ -0.03992 -0.00978 0.05221 -0.08277 -0.09202 70 4XX -0.00732 0.00717 -0.00350 -0.00354 0.00240 71 4YY -0.00630 -0.00559 -0.00425 -0.00213 0.00008 72 4ZZ 0.00678 0.00258 0.00363 0.00567 -0.00248 73 4XY 0.00984 -0.00843 0.00684 -0.00349 0.00193 74 4XZ -0.00524 0.00000 0.00707 -0.00079 -0.00249 75 4YZ 0.00010 0.00112 0.00222 -0.00323 -0.00617 76 10 H 1S 0.03888 -0.00578 0.11888 -0.01438 -0.13169 77 2S 0.01273 0.00371 0.06874 -0.00875 -0.07998 78 3PX -0.00227 0.00319 -0.00025 0.00220 -0.00152 79 3PY 0.00031 0.00107 -0.00353 0.00325 0.00316 80 3PZ -0.00414 0.00054 -0.00338 -0.00237 0.00292 81 11 H 1S 0.12455 0.00553 -0.01176 0.12125 0.05341 82 2S 0.06752 0.01094 -0.01486 0.07363 0.03243 83 3PX -0.00102 0.00326 -0.00142 0.00238 -0.00171 84 3PY -0.00218 0.00049 0.00224 -0.00133 -0.00423 85 3PZ 0.00541 -0.00080 0.00210 0.00366 -0.00044 86 12 H 1S 0.03383 -0.11998 0.01180 -0.10687 0.07830 87 2S 0.00949 -0.06935 0.00021 -0.06489 0.04758 88 3PX 0.00053 -0.00428 0.00008 -0.00372 0.00252 89 3PY 0.00429 -0.00243 0.00290 -0.00088 0.00008 90 3PZ -0.00182 0.00022 0.00181 -0.00250 -0.00382 91 13 C 1S 0.03054 0.03537 0.02307 0.00000 0.00000 92 2S -0.06050 -0.07007 -0.04570 0.00000 -0.00001 93 2PX -0.06444 -0.20631 -0.05219 -0.09755 0.08219 94 2PY -0.17276 0.02067 -0.09069 0.17383 -0.09844 95 2PZ -0.07756 -0.00712 0.15894 0.12672 0.19833 96 3S -0.10635 -0.12320 -0.08035 0.00000 0.00003 97 3PX -0.00948 -0.06056 -0.00847 -0.05112 0.04307 98 3PY -0.05569 0.01863 -0.02707 0.09111 -0.05161 99 3PZ -0.03069 -0.00440 0.05875 0.06643 0.10394 100 4XX 0.00604 0.01078 0.00422 -0.00299 0.00204 101 4YY 0.00597 -0.00520 0.00400 -0.00127 0.00244 102 4ZZ -0.00673 0.00053 -0.00423 0.00426 -0.00448 103 4XY 0.00788 0.00967 0.00510 0.00347 -0.00242 104 4XZ 0.00341 -0.00077 -0.00812 -0.00110 -0.00151 105 4YZ -0.00321 0.00010 0.00107 0.00486 0.00526 106 14 H 1S -0.03498 -0.02009 -0.11854 -0.01425 -0.13171 107 2S -0.01300 -0.00199 -0.06875 -0.00864 -0.07999 108 3PX -0.00131 -0.00364 0.00013 -0.00187 0.00177 109 3PY -0.00125 0.00098 0.00277 0.00384 0.00237 110 3PZ -0.00359 -0.00202 -0.00398 0.00167 -0.00347 111 15 H 1S -0.12061 -0.03140 0.01213 0.12118 0.05351 112 2S -0.06778 -0.00921 0.01484 0.07358 0.03251 113 3PX 0.00023 -0.00332 -0.00152 -0.00253 0.00132 114 3PY 0.00287 0.00182 -0.00167 -0.00180 -0.00419 115 3PZ 0.00444 0.00214 0.00245 -0.00335 0.00129 116 16 H 1S 0.00335 -0.12487 -0.00860 -0.10694 0.07817 117 2S 0.01152 -0.06903 0.00158 -0.06495 0.04746 118 3PX -0.00109 0.00389 -0.00027 0.00365 -0.00246 119 3PY -0.00355 -0.00411 -0.00239 -0.00070 0.00107 120 3PZ -0.00098 0.00008 0.00234 0.00265 0.00371 121 17 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S -0.00001 0.00000 -0.00001 0.00000 0.00001 123 2PX 0.25437 0.05594 0.18583 0.00003 0.00003 124 2PY -0.07794 0.31002 0.01337 0.00004 0.00000 125 2PZ -0.17772 -0.05590 0.26012 0.00005 -0.00005 126 3S 0.00001 0.00001 0.00000 0.00000 0.00000 127 3PX 0.16927 0.03721 0.12364 -0.00001 0.00000 128 3PY -0.05188 0.20630 0.00889 0.00003 -0.00001 129 3PZ -0.11827 -0.03720 0.17308 0.00002 0.00000 130 4XX 0.00041 -0.00578 -0.00020 -0.00775 0.00738 131 4YY -0.00016 0.00003 0.00126 0.01682 -0.01253 132 4ZZ -0.00026 0.00575 -0.00106 -0.00907 0.00516 133 4XY -0.00567 -0.00055 -0.00343 0.00258 0.00066 134 4XZ 0.00033 0.00053 0.00060 0.01237 0.01719 135 4YZ -0.00353 0.00019 0.00556 -0.00363 0.00127 16 17 18 19 20 O O O O O Eigenvalues -- -0.58039 -0.58039 -0.58039 -0.57937 -0.57937 1 1 C 1S 0.00003 0.00000 0.00002 -0.00644 0.00902 2 2S -0.00006 0.00001 -0.00004 0.01526 -0.02138 3 2PX 0.22235 -0.10581 0.16962 -0.17871 -0.06983 4 2PY -0.06905 0.14451 0.16011 0.08825 -0.21191 5 2PZ 0.04249 -0.11721 -0.15198 0.07362 -0.00231 6 3S -0.00013 0.00002 -0.00006 0.02405 -0.03363 7 3PX 0.10038 -0.04778 0.07657 -0.08312 -0.03141 8 3PY -0.03115 0.06524 0.07229 0.03400 -0.08838 9 3PZ 0.01921 -0.05292 -0.06859 0.02621 0.00986 10 4XX 0.00223 -0.00709 -0.00980 -0.00312 0.01360 11 4YY 0.00107 -0.00058 0.00067 -0.00099 0.00288 12 4ZZ -0.00329 0.00767 0.00913 0.00340 -0.01549 13 4XY -0.01212 0.00612 -0.00859 0.01611 0.00433 14 4XZ 0.00216 -0.00079 0.00208 0.00277 -0.00052 15 4YZ 0.00234 -0.00517 -0.00593 0.00502 -0.00299 16 2 H 1S -0.09485 0.00142 -0.15571 0.08720 0.11594 17 2S -0.07139 0.00109 -0.11723 0.07296 0.11098 18 3PX -0.00076 -0.00181 -0.00407 0.00010 0.00317 19 3PY -0.00370 0.00261 -0.00212 0.00430 0.00012 20 3PZ 0.00078 -0.00208 -0.00192 0.00158 0.00107 21 3 H 1S -0.04643 0.11220 0.13608 -0.00755 -0.08467 22 2S -0.03492 0.08447 0.10250 -0.01185 -0.06863 23 3PX 0.00388 -0.00133 0.00260 -0.00340 -0.00136 24 3PY 0.00001 -0.00043 -0.00074 0.00146 -0.00236 25 3PZ -0.00152 0.00340 0.00399 0.00077 -0.00390 26 4 H 1S 0.14153 -0.11367 0.01975 -0.13431 0.04526 27 2S 0.10662 -0.08562 0.01488 -0.12543 0.04770 28 3PX -0.00240 0.00280 0.00202 0.00129 -0.00279 29 3PY 0.00346 -0.00171 0.00336 -0.00346 -0.00203 30 3PZ 0.00086 -0.00169 -0.00256 -0.00004 0.00077 31 5 C 1S -0.00001 0.00001 0.00000 0.00091 0.00948 32 2S 0.00003 -0.00003 0.00001 -0.00215 -0.02247 33 2PX 0.10248 0.22212 -0.17240 -0.18074 -0.06760 34 2PY 0.06133 -0.17177 -0.18611 0.07030 -0.20669 35 2PZ 0.03415 -0.09822 -0.10496 0.05740 0.05745 36 3S 0.00006 -0.00004 0.00003 -0.00338 -0.03536 37 3PX 0.04627 0.10026 -0.07783 -0.08346 -0.03128 38 3PY 0.02767 -0.07753 -0.08401 0.03319 -0.08793 39 3PZ 0.01543 -0.04436 -0.04738 0.02524 0.01330 40 4XX -0.00356 0.00643 0.00983 -0.00227 0.01352 41 4YY 0.00124 -0.00080 -0.00303 -0.00200 0.00316 42 4ZZ 0.00231 -0.00563 -0.00680 0.00438 -0.01564 43 4XY -0.00505 -0.01346 0.00780 0.01527 0.00418 44 4XZ 0.00041 -0.00062 -0.00111 -0.00478 -0.00282 45 4YZ 0.00277 -0.00592 -0.00796 0.00503 -0.00098 46 6 H 1S 0.02860 0.17934 -0.01613 -0.13565 0.04504 47 2S 0.02153 0.13505 -0.01215 -0.12072 0.04790 48 3PX 0.00022 -0.00381 -0.00222 0.00150 -0.00281 49 3PY 0.00161 0.00324 -0.00369 -0.00332 -0.00212 50 3PZ 0.00026 -0.00220 -0.00172 0.00274 -0.00001 51 7 H 1S 0.04630 -0.11235 -0.13615 0.05688 -0.08034 52 2S 0.03483 -0.08459 -0.10256 0.05163 -0.06442 53 3PX 0.00197 0.00387 -0.00218 -0.00355 -0.00106 54 3PY -0.00058 0.00097 0.00151 0.00002 -0.00163 55 3PZ -0.00138 0.00308 0.00395 -0.00156 0.00432 56 8 H 1S -0.07500 -0.06688 0.15224 0.08648 0.11576 57 2S -0.05647 -0.05033 0.11467 0.07816 0.11120 58 3PX -0.00186 0.00065 0.00385 -0.00009 0.00307 59 3PY -0.00084 -0.00476 0.00158 0.00400 -0.00010 60 3PZ 0.00122 -0.00119 -0.00257 -0.00027 -0.00117 61 9 C 1S 0.00000 0.00002 0.00000 0.01535 -0.00525 62 2S 0.00001 -0.00004 0.00001 -0.03638 0.01244 63 2PX -0.17543 -0.05657 -0.00511 -0.22846 -0.05089 64 2PY -0.22931 -0.05750 -0.00823 0.10929 -0.20085 65 2PZ -0.07867 0.28712 -0.03333 0.05172 0.02509 66 3S 0.00002 -0.00007 -0.00001 -0.05726 0.01960 67 3PX -0.07920 -0.02552 -0.00232 -0.08607 -0.03014 68 3PY -0.10353 -0.02597 -0.00371 0.03534 -0.08758 69 3PZ -0.03551 0.12963 -0.01505 0.02466 0.01133 70 4XX 0.01075 0.00432 0.00023 -0.00264 0.01625 71 4YY -0.00052 0.00273 -0.00031 -0.00128 -0.00445 72 4ZZ -0.01022 -0.00704 0.00008 0.00562 -0.01238 73 4XY 0.00788 0.00395 0.00009 0.01716 0.00314 74 4XZ -0.00250 0.00125 -0.00027 -0.00221 -0.00160 75 4YZ -0.00738 0.01415 -0.00186 0.00477 -0.00074 76 10 H 1S -0.14171 0.11359 -0.01993 0.05490 -0.07880 77 2S -0.10676 0.08556 -0.01503 0.06140 -0.07476 78 3PX -0.00267 -0.00103 0.00019 -0.00311 -0.00182 79 3PY 0.00133 -0.00495 0.00089 -0.00049 -0.00065 80 3PZ 0.00435 0.00012 -0.00004 -0.00072 0.00310 81 11 H 1S -0.02854 -0.17958 0.01612 -0.00939 -0.08285 82 2S -0.02148 -0.13524 0.01214 0.00376 -0.07839 83 3PX -0.00287 -0.00129 -0.00032 -0.00363 -0.00208 84 3PY -0.00290 0.00393 -0.00093 0.00184 -0.00109 85 3PZ -0.00256 -0.00359 0.00000 0.00046 -0.00281 86 12 H 1S 0.17022 0.06616 0.00382 0.08476 0.11710 87 2S 0.12820 0.04988 0.00289 0.08813 0.10072 88 3PX 0.00498 0.00213 0.00011 0.00042 0.00452 89 3PY 0.00083 0.00084 0.00002 0.00275 -0.00161 90 3PZ -0.00204 0.00440 -0.00006 0.00073 0.00005 91 13 C 1S -0.00001 -0.00003 -0.00001 -0.00982 -0.01325 92 2S 0.00003 0.00006 0.00002 0.02327 0.03140 93 2PX -0.14984 -0.06122 0.00742 -0.21320 -0.11169 94 2PY 0.23611 0.08459 0.03363 0.05092 -0.21672 95 2PZ 0.00079 -0.07101 0.28969 0.05745 0.02882 96 3S 0.00004 0.00011 0.00007 0.03662 0.04942 97 3PX -0.06763 -0.02760 0.00336 -0.08519 -0.03368 98 3PY 0.10660 0.03821 0.01519 0.03192 -0.08873 99 3PZ 0.00035 -0.03206 0.13077 0.02519 0.01153 100 4XX -0.00936 -0.00362 -0.00024 -0.00405 0.01596 101 4YY -0.00180 -0.00136 0.00265 0.00210 -0.00355 102 4ZZ 0.01116 0.00498 -0.00242 0.00086 -0.01387 103 4XY 0.00931 0.00351 0.00074 0.01706 0.00512 104 4XZ -0.00007 0.00015 -0.00070 -0.00012 -0.00172 105 4YZ 0.00216 -0.00301 0.01569 0.00376 -0.00111 106 14 H 1S 0.07530 0.06706 -0.15206 -0.00697 -0.08214 107 2S 0.05671 0.05046 -0.11452 -0.01405 -0.08409 108 3PX -0.00262 -0.00090 0.00042 -0.00342 -0.00052 109 3PY 0.00191 -0.00080 0.00457 0.00144 -0.00130 110 3PZ 0.00354 0.00173 -0.00234 0.00085 -0.00274 111 15 H 1S 0.09462 -0.00110 0.15571 0.05782 -0.07822 112 2S 0.07121 -0.00084 0.11724 0.04398 -0.08056 113 3PX -0.00279 -0.00120 -0.00069 -0.00427 -0.00036 114 3PY 0.00033 0.00171 -0.00491 -0.00091 -0.00087 115 3PZ -0.00362 -0.00135 -0.00152 -0.00100 0.00296 116 16 H 1S -0.17004 -0.06619 -0.00376 -0.13416 0.04792 117 2S -0.12806 -0.04990 -0.00285 -0.12796 0.03235 118 3PX 0.00492 0.00189 0.00029 0.00270 -0.00377 119 3PY -0.00149 -0.00064 0.00044 -0.00148 -0.00251 120 3PZ 0.00008 -0.00060 0.00479 0.00107 0.00045 121 17 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2PX 0.00016 0.00055 0.00016 0.29245 0.10953 124 2PY 0.00034 0.00006 0.00020 -0.11636 0.30526 125 2PZ 0.00044 -0.00025 0.00021 -0.08767 -0.03981 126 3S 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 127 3PX 0.00009 0.00029 0.00008 0.15771 0.05907 128 3PY 0.00018 0.00004 0.00012 -0.06275 0.16461 129 3PZ 0.00023 -0.00013 0.00011 -0.04728 -0.02147 130 4XX 0.00002 0.00001 0.00001 -0.00366 0.01797 131 4YY -0.00001 0.00000 0.00000 -0.00066 -0.00060 132 4ZZ -0.00001 -0.00001 -0.00001 0.00432 -0.01737 133 4XY 0.00001 0.00004 0.00001 0.01986 0.00508 134 4XZ -0.00001 0.00000 0.00000 -0.00132 -0.00202 135 4YZ -0.00003 0.00001 -0.00002 0.00563 -0.00177 21 22 23 24 25 O V V V V Eigenvalues -- -0.57936 -0.13299 -0.06860 -0.06658 -0.06658 1 1 C 1S 0.01256 -0.03755 0.07777 -0.01203 0.02398 2 2S -0.02978 0.06584 -0.10845 0.02270 -0.04525 3 2PX -0.06260 -0.01004 -0.00742 -0.20575 -0.01365 4 2PY -0.03648 -0.11518 -0.08174 0.03327 -0.21263 5 2PZ -0.23027 -0.13279 -0.09498 0.05245 0.05413 6 3S -0.04688 0.52353 -1.10024 0.11634 -0.23195 7 3PX -0.02776 -0.02758 -0.02063 -0.54539 -0.03384 8 3PY -0.00366 -0.31599 -0.22699 0.07485 -0.53617 9 3PZ -0.09112 -0.36437 -0.26370 0.12350 0.17354 10 4XX 0.00195 -0.01217 -0.00248 -0.00186 -0.00592 11 4YY -0.00534 -0.00336 0.00719 -0.00061 -0.00515 12 4ZZ 0.00477 -0.00044 0.01034 -0.00061 0.01721 13 4XY 0.00357 0.00089 0.00096 -0.01445 -0.00033 14 4XZ -0.00009 0.00103 0.00112 -0.00590 0.00066 15 4YZ -0.01683 0.01181 0.01297 -0.00147 -0.00132 16 2 H 1S 0.02508 -0.01283 0.00752 -0.05300 -0.03361 17 2S 0.03242 -0.35549 0.34972 -0.69939 -0.36382 18 3PX -0.00028 0.00506 -0.00082 0.00184 0.00350 19 3PY 0.00057 -0.00258 -0.00375 0.00374 -0.00408 20 3PZ -0.00358 -0.00762 -0.00391 -0.00112 -0.00072 21 3 H 1S 0.12011 -0.01282 0.00740 0.00552 0.05386 22 2S 0.11756 -0.35544 0.34808 0.03941 0.74033 23 3PX -0.00103 -0.00051 -0.00031 -0.00496 -0.00025 24 3PY -0.00179 -0.00940 -0.00313 0.00148 0.00040 25 3PZ 0.00207 -0.00129 -0.00448 0.00114 -0.00465 26 4 H 1S -0.03855 -0.01281 0.00770 0.05294 -0.03116 27 2S -0.02448 -0.35531 0.35168 0.63794 -0.33297 28 3PX 0.00036 -0.00577 0.00020 0.00135 -0.00386 29 3PY -0.00167 -0.00204 -0.00381 -0.00217 -0.00385 30 3PZ -0.00404 -0.00727 -0.00394 0.00364 -0.00037 31 5 C 1S -0.01378 -0.03755 0.07770 0.00728 0.04503 32 2S 0.03268 0.06584 -0.10832 -0.01382 -0.08510 33 2PX -0.05946 0.00066 0.00022 -0.20614 -0.01254 34 2PY 0.02323 -0.08691 -0.06155 0.02587 -0.21669 35 2PZ -0.24023 0.15313 0.10906 0.05054 0.09120 36 3S 0.05141 0.52350 -1.09945 -0.06974 -0.43480 37 3PX -0.02738 0.00183 0.00067 -0.54529 -0.03344 38 3PY -0.00020 -0.23845 -0.17100 0.07455 -0.53571 39 3PZ -0.09169 0.42014 0.30292 0.12279 0.17535 40 4XX -0.00309 -0.01223 -0.00255 0.00036 -0.00448 41 4YY -0.00180 -0.00718 0.00298 0.00251 -0.00116 42 4ZZ 0.00337 0.00345 0.01460 -0.00098 0.01718 43 4XY 0.00379 -0.00004 -0.00006 -0.01296 -0.00008 44 4XZ -0.00212 0.00008 0.00009 0.00836 0.00105 45 4YZ -0.01745 -0.01028 -0.01128 -0.00270 0.00080 46 6 H 1S -0.03544 -0.01282 0.00765 0.05697 -0.02674 47 2S -0.04270 -0.35540 0.35113 0.73750 -0.22415 48 3PX 0.00003 -0.00520 0.00051 0.00192 -0.00288 49 3PY -0.00111 -0.00054 -0.00296 -0.00351 -0.00439 50 3PZ -0.00332 0.00793 0.00457 -0.00072 0.00414 51 7 H 1S -0.10920 -0.01282 0.00746 -0.01145 0.03532 52 2S -0.10876 -0.35541 0.34867 -0.12642 0.55928 53 3PX -0.00084 -0.00034 0.00005 -0.00509 0.00004 54 3PY 0.00246 -0.00896 -0.00218 -0.00078 -0.00092 55 3PZ 0.00109 0.00313 0.00501 0.00063 0.00631 56 8 H 1S 0.02766 -0.01281 0.00753 -0.04894 -0.02917 57 2S 0.01381 -0.35540 0.34947 -0.59951 -0.25483 58 3PX 0.00009 0.00562 -0.00050 0.00116 0.00278 59 3PY 0.00095 -0.00108 -0.00290 0.00329 -0.00452 60 3PZ -0.00419 0.00758 0.00461 0.00280 0.00404 61 9 C 1S 0.00419 -0.03754 0.07796 0.05080 -0.03303 62 2S -0.00993 0.06583 -0.10882 -0.09613 0.06255 63 2PX -0.07218 -0.13885 -0.09947 -0.23182 0.00389 64 2PY 0.00668 0.10814 0.07774 0.04807 -0.21533 65 2PZ -0.19291 -0.00550 -0.00412 0.04556 0.06656 66 3S -0.01563 0.52354 -1.10205 -0.48920 0.31757 67 3PX -0.02803 -0.38095 -0.27583 -0.54532 -0.03400 68 3PY -0.00106 0.29669 0.21551 0.07430 -0.53509 69 3PZ -0.08888 -0.01516 -0.01147 0.12323 0.17433 70 4XX -0.00024 0.00066 0.01162 0.00121 -0.01687 71 4YY -0.00341 -0.00441 0.00603 0.00859 0.00274 72 4ZZ 0.00412 -0.01221 -0.00255 0.00325 0.00563 73 4XY 0.00452 -0.01160 -0.01274 -0.01131 -0.00042 74 4XZ 0.00286 0.00059 0.00064 0.00250 0.00242 75 4YZ -0.01595 -0.00046 -0.00049 -0.00303 -0.00275 76 10 H 1S -0.11096 -0.01281 0.00754 -0.00233 0.01897 77 2S -0.09606 -0.35533 0.35012 0.09817 0.15646 78 3PX -0.00198 -0.00776 -0.00412 -0.00662 0.00155 79 3PY 0.00419 0.00141 0.00364 0.00232 -0.00475 80 3PZ 0.00020 -0.00530 0.00029 0.00147 0.00340 81 11 H 1S 0.12096 -0.01282 0.00743 0.01871 0.04191 82 2S 0.11166 -0.35547 0.34900 0.36382 0.44625 83 3PX 0.00009 -0.00736 -0.00416 -0.00587 0.00226 84 3PY -0.00370 0.00247 0.00354 0.00319 -0.00407 85 3PZ 0.00118 0.00548 -0.00069 -0.00215 -0.00333 86 12 H 1S 0.02554 -0.01282 0.00758 -0.03982 -0.04556 87 2S 0.02623 -0.35544 0.35076 -0.37505 -0.65790 88 3PX 0.00005 -0.00179 -0.00467 -0.00372 0.00530 89 3PY 0.00035 0.00929 0.00290 0.00582 -0.00035 90 3PZ -0.00371 -0.00085 -0.00012 0.00058 0.00094 91 13 C 1S -0.00297 -0.03755 0.07783 -0.04645 -0.03527 92 2S 0.00704 0.06584 -0.10855 0.08781 0.06679 93 2PX -0.06899 0.14816 0.10556 -0.23139 -0.03165 94 2PY -0.01053 0.09391 0.06753 0.01214 -0.21440 95 2PZ -0.19187 -0.01483 -0.01075 0.04917 0.06784 96 3S 0.01107 0.52359 -1.10069 0.44814 0.33908 97 3PX -0.02784 0.40653 0.29299 -0.54608 -0.03323 98 3PY -0.00232 0.25770 0.18737 0.07390 -0.53510 99 3PZ -0.08899 -0.04066 -0.02977 0.12359 0.17440 100 4XX -0.00116 0.00246 0.01359 -0.00091 -0.01689 101 4YY -0.00239 -0.00633 0.00390 -0.00788 0.00216 102 4ZZ 0.00322 -0.01209 -0.00242 -0.00312 0.00567 103 4XY 0.00370 0.01075 0.01178 -0.01259 0.00191 104 4XZ -0.00503 -0.00170 -0.00186 -0.00043 -0.00094 105 4YZ -0.01584 -0.00107 -0.00117 -0.00169 -0.00264 106 14 H 1S 0.12180 -0.01282 0.00742 -0.00167 0.04145 107 2S 0.10671 -0.35543 0.34843 -0.13803 0.43479 108 3PX -0.00243 0.00791 0.00441 -0.00646 -0.00315 109 3PY -0.00370 0.00172 0.00311 -0.00077 -0.00390 110 3PZ 0.00138 0.00499 -0.00097 0.00221 -0.00306 111 15 H 1S -0.11072 -0.01282 0.00747 -0.02273 0.01849 112 2S -0.10147 -0.35543 0.34923 -0.40382 0.14481 113 3PX 0.00034 0.00750 0.00445 -0.00586 -0.00208 114 3PY 0.00395 0.00065 0.00321 -0.00250 -0.00468 115 3PZ 0.00004 -0.00580 0.00001 -0.00203 0.00344 116 16 H 1S -0.03629 -0.01282 0.00769 0.04572 -0.04358 117 2S -0.03491 -0.35537 0.35184 0.46024 -0.63858 118 3PX 0.00053 0.00264 0.00491 -0.00353 -0.00542 119 3PY -0.00084 0.00907 0.00242 -0.00522 -0.00008 120 3PZ -0.00362 -0.00099 -0.00042 0.00166 0.00132 121 17 N 1S 0.00000 -0.08548 -0.14348 0.00019 -0.00033 122 2S 0.00000 0.15010 0.23246 -0.00030 0.00053 123 2PX 0.09609 0.00000 -0.00027 -0.21835 -0.01346 124 2PY 0.00624 0.00000 0.00051 0.02976 -0.21437 125 2PZ 0.31223 -0.00001 -0.00021 0.04929 0.06973 126 3S 0.00002 1.13251 1.99330 -0.00268 0.00456 127 3PX 0.05182 -0.00003 -0.00050 -0.38616 -0.02380 128 3PY 0.00337 -0.00004 0.00087 0.05261 -0.37916 129 3PZ 0.16837 0.00003 -0.00038 0.08716 0.12324 130 4XX -0.00077 -0.01319 -0.02850 0.00076 0.02671 131 4YY -0.00392 -0.01319 -0.02845 -0.00155 0.00081 132 4ZZ 0.00469 -0.01319 -0.02838 0.00091 -0.02772 133 4XY 0.00472 0.00000 0.00005 0.03108 -0.00065 134 4XZ -0.00133 0.00000 0.00000 -0.00274 -0.00193 135 4YZ -0.02001 0.00000 -0.00002 0.00538 0.00357 26 27 28 29 30 V V V V V Eigenvalues -- -0.06658 -0.02628 -0.02628 -0.02628 -0.01156 1 1 C 1S 0.05469 -0.01538 0.03436 -0.12321 -0.00021 2 2S -0.10344 0.02078 -0.04639 0.16633 0.00036 3 2PX -0.05493 -0.09879 0.10047 0.04305 0.10783 4 2PY -0.08396 0.08860 0.06356 0.03820 0.09301 5 2PZ -0.22376 -0.06204 -0.07903 0.02234 -0.09024 6 3S -0.52691 0.25685 -0.57354 2.05706 0.00330 7 3PX -0.13996 -0.25934 0.26217 0.12516 0.39855 8 3PY -0.16162 0.25040 0.13087 0.23317 0.34400 9 3PZ -0.52210 -0.14475 -0.25126 0.21184 -0.33251 10 4XX 0.00179 0.00336 0.00260 -0.00278 0.01588 11 4YY 0.00967 -0.01214 -0.00707 -0.01104 0.00543 12 4ZZ 0.00258 0.00573 0.01128 -0.01063 -0.02141 13 4XY -0.00220 0.00329 -0.00459 -0.00246 0.01923 14 4XZ -0.00065 0.00964 -0.00900 -0.00459 0.00128 15 4YZ 0.01090 -0.00160 0.00332 -0.00897 0.00994 16 2 H 1S -0.00732 0.00488 -0.02346 -0.02828 0.10887 17 2S 0.04493 -0.18515 0.57718 -0.61461 0.79303 18 3PX -0.00129 -0.00072 -0.00530 0.00218 -0.00333 19 3PY -0.00302 0.00278 0.00236 0.00521 -0.00319 20 3PZ -0.00667 -0.00377 0.00547 0.00490 -0.00511 21 3 H 1S -0.03257 0.01999 0.02680 -0.01599 -0.09100 22 2S -0.27362 -0.37975 -0.07288 -0.77007 -0.66573 23 3PX -0.00148 -0.00339 0.00261 0.00141 0.00424 24 3PY -0.00586 -0.00601 -0.00636 -0.00017 0.00173 25 3PZ -0.00410 -0.00066 -0.00325 0.00583 0.00491 26 4 H 1S 0.01470 -0.03208 0.01279 -0.01352 -0.01834 27 2S 0.32313 0.29145 0.10631 -0.80500 -0.13524 28 3PX 0.00115 0.00496 0.00170 -0.00302 0.00294 29 3PY -0.00438 0.00386 0.00067 0.00493 0.00475 30 3PZ -0.00576 0.00637 -0.00493 0.00094 -0.00303 31 5 C 1S -0.04050 0.09243 0.07209 0.05346 0.00008 32 2S 0.07657 -0.12478 -0.09731 -0.07218 -0.00013 33 2PX -0.05301 -0.09964 0.10354 0.03285 -0.09808 34 2PY -0.04811 0.00475 0.04381 -0.12272 0.11922 35 2PZ -0.22012 0.04133 0.05425 -0.04770 0.06766 36 3S 0.39050 -1.54316 -1.20358 -0.89247 -0.00120 37 3PX -0.13995 -0.26251 0.27369 0.08713 -0.36160 38 3PY -0.16106 -0.06250 0.05718 -0.36746 0.44096 39 3PZ -0.52277 0.24116 0.24629 -0.04960 0.25064 40 4XX -0.00431 0.00217 0.00388 -0.00208 0.01289 41 4YY -0.00639 0.00308 -0.00252 0.01495 0.00407 42 4ZZ 0.00032 0.01308 0.01295 -0.00226 -0.01693 43 4XY -0.00240 0.00208 -0.00263 -0.00017 -0.01967 44 4XZ 0.00259 -0.01009 0.01033 0.00368 0.00401 45 4YZ 0.01294 -0.00488 -0.00247 -0.00842 -0.01576 46 6 H 1S -0.00524 -0.00601 0.02206 0.02917 0.10904 47 2S -0.16795 0.81127 0.28907 0.04665 0.79643 48 3PX -0.00248 0.00441 0.00204 -0.00317 0.00312 49 3PY 0.00010 -0.00313 -0.00037 -0.00456 -0.00238 50 3PZ -0.00600 -0.00291 0.00613 0.00562 0.00565 51 7 H 1S 0.05113 0.01846 0.02622 -0.01856 -0.09094 52 2S 0.54361 0.49702 0.23401 0.66604 -0.66284 53 3PX -0.00090 -0.00293 0.00300 0.00156 -0.00409 54 3PY 0.00513 -0.00056 -0.00381 0.00718 0.00115 55 3PZ -0.00296 0.00518 0.00531 -0.00067 -0.00520 56 8 H 1S -0.02728 0.03091 -0.01448 0.01446 -0.01795 57 2S -0.44621 0.33439 0.75797 0.23734 -0.13076 58 3PX 0.00280 -0.00069 -0.00578 0.00140 -0.00250 59 3PY 0.00125 -0.00216 -0.00068 -0.00507 0.00552 60 3PZ -0.00544 0.00765 -0.00386 0.00132 0.00196 61 9 C 1S 0.00294 -0.11058 0.01780 0.06368 0.00001 62 2S -0.00557 0.14927 -0.02403 -0.08595 -0.00004 63 2PX -0.05436 0.03102 0.08216 -0.04298 -0.07654 64 2PY -0.05981 -0.02864 0.11380 -0.02401 -0.09230 65 2PZ -0.19743 -0.07435 -0.04087 -0.12055 0.11855 66 3S -0.02821 1.84605 -0.29724 -1.06310 -0.00016 67 3PX -0.13982 0.22522 0.19384 -0.19591 -0.28217 68 3PY -0.16127 -0.18716 0.31847 0.00103 -0.34017 69 3PZ -0.52208 -0.19058 -0.10874 -0.32157 0.43849 70 4XX -0.00394 -0.01132 -0.00844 0.00983 -0.01998 71 4YY 0.00488 -0.00803 0.01526 0.00054 0.00296 72 4ZZ -0.00017 -0.00260 -0.00330 0.00227 0.01702 73 4XY -0.00252 0.00871 -0.00238 -0.00336 -0.01246 74 4XZ -0.00598 0.00688 0.00304 0.01208 0.00586 75 4YZ 0.01352 -0.00247 -0.00303 -0.00421 -0.01757 76 10 H 1S 0.06022 -0.03070 0.01304 -0.01622 -0.01834 77 2S 0.76757 -0.48225 -0.02797 0.71438 -0.13359 78 3PX 0.00142 0.00647 -0.00077 0.00535 -0.00253 79 3PY 0.00284 -0.00435 0.00398 0.00140 -0.00473 80 3PZ 0.00225 -0.00115 -0.00354 0.00449 0.00339 81 11 H 1S -0.04344 -0.00307 0.02284 0.02904 0.10906 82 2S -0.54087 -0.83901 -0.15248 0.12996 0.79614 83 3PX -0.00299 -0.00108 -0.00322 -0.00754 -0.00546 84 3PY -0.00337 -0.00319 0.00492 0.00195 0.00279 85 3PZ 0.00084 0.00456 0.00381 -0.00004 -0.00311 86 12 H 1S -0.01816 -0.01810 -0.02752 0.01704 -0.09071 87 2S -0.22206 -0.64388 0.49686 0.28720 -0.66217 88 3PX 0.00022 0.00548 0.00159 -0.00389 0.00528 89 3PY 0.00057 -0.00089 -0.00836 0.00181 -0.00131 90 3PZ -0.00505 -0.00242 -0.00004 -0.00381 0.00396 91 13 C 1S -0.01729 0.03354 -0.12425 0.00608 0.00013 92 2S 0.03268 -0.04528 0.16774 -0.00821 -0.00025 93 2PX -0.06227 -0.05773 -0.05404 0.04012 0.06618 94 2PY -0.06682 0.10045 -0.00233 -0.07791 -0.12087 95 2PZ -0.19641 -0.08374 -0.02452 -0.11835 -0.09715 96 3S 0.16671 -0.55996 2.07427 -0.10146 -0.00209 97 3PX -0.14022 -0.10605 -0.31450 0.11421 0.24462 98 3PY -0.16117 0.29466 -0.11507 -0.20027 -0.44567 99 3PZ -0.52197 -0.22569 -0.04765 -0.31334 -0.35774 100 4XX -0.00339 -0.00504 -0.01651 0.00549 -0.01771 101 4YY 0.00128 0.01317 -0.00480 -0.00781 0.00710 102 4ZZ -0.00233 -0.00148 -0.00334 0.00352 0.01066 103 4XY -0.00079 0.00476 -0.00797 -0.00312 0.01607 104 4XZ 0.00795 -0.00795 -0.00131 -0.01227 0.00477 105 4YZ 0.01301 -0.00399 -0.00025 -0.00206 0.01904 106 14 H 1S -0.04768 0.03179 -0.01163 0.01511 -0.01795 107 2S -0.64532 -0.14415 -0.83817 -0.14784 -0.13031 108 3PX 0.00010 0.00658 -0.00152 0.00547 0.00203 109 3PY -0.00435 0.00447 -0.00309 -0.00191 -0.00551 110 3PZ 0.00164 0.00339 0.00467 -0.00009 -0.00237 111 15 H 1S 0.05597 0.00412 -0.02118 -0.03014 0.10891 112 2S 0.66302 0.21246 -0.71205 0.43669 0.79620 113 3PX -0.00364 -0.00140 -0.00452 -0.00710 0.00572 114 3PY 0.00210 0.00410 -0.00377 -0.00120 0.00282 115 3PZ 0.00168 -0.00156 -0.00276 0.00516 0.00257 116 16 H 1S -0.00037 -0.02017 -0.02547 0.01789 -0.09069 117 2S -0.04819 0.52780 -0.65783 -0.18072 -0.66108 118 3PX -0.00212 -0.00116 -0.00687 0.00198 -0.00542 119 3PY -0.00161 -0.00703 -0.00156 0.00410 -0.00160 120 3PZ -0.00474 -0.00157 -0.00040 -0.00426 -0.00362 121 17 N 1S 0.00008 0.00000 0.00000 0.00000 -0.00001 122 2S -0.00012 0.00000 0.00000 0.00000 0.00001 123 2PX -0.05601 0.21054 -0.21714 -0.06841 -0.00027 124 2PY -0.06450 -0.15448 -0.20470 0.17432 -0.00042 125 2PZ -0.20906 0.16719 0.08432 0.24717 -0.00052 126 3S -0.00104 0.00010 0.00007 -0.00003 0.00017 127 3PX -0.09901 0.61241 -0.63158 -0.19901 -0.00081 128 3PY -0.11401 -0.44937 -0.59543 0.50704 -0.00138 129 3PZ -0.36979 0.48634 0.24526 0.71896 -0.00173 130 4XX 0.00598 0.00645 0.01102 -0.00626 0.01584 131 4YY -0.00570 0.00234 -0.00052 0.00203 -0.03470 132 4ZZ -0.00022 -0.00880 -0.01050 0.00422 0.01885 133 4XY 0.00479 -0.01124 0.01048 0.00543 -0.00558 134 4XZ -0.00238 0.00090 -0.00184 0.00066 -0.02824 135 4YZ -0.03051 0.00772 0.00145 0.01411 0.00760 31 32 33 34 35 V V V V V Eigenvalues -- -0.01155 -0.00422 -0.00422 -0.00422 0.03893 1 1 C 1S -0.00010 -0.02037 0.01541 0.03323 0.00000 2 2S 0.00021 0.04319 -0.03265 -0.07042 -0.00001 3 2PX -0.12917 -0.04524 0.00192 -0.00406 -0.23703 4 2PY 0.08623 -0.10912 0.05320 0.19004 0.13753 5 2PZ -0.06565 -0.12145 0.11997 0.19387 -0.10134 6 3S 0.00155 0.29696 -0.22466 -0.48442 0.00000 7 3PX -0.47726 -0.44093 -0.03994 -0.17453 -0.69223 8 3PY 0.31768 -0.34821 -0.07085 0.70190 0.40155 9 3PZ -0.24138 -0.35241 0.58524 0.52704 -0.29580 10 4XX 0.00918 -0.01052 -0.00690 0.02036 0.00420 11 4YY 0.00783 -0.00077 0.01152 0.00061 0.00053 12 4ZZ -0.01703 -0.00048 0.00430 -0.00172 -0.00472 13 4XY -0.02392 -0.00925 -0.00072 -0.00704 -0.00907 14 4XZ -0.00322 0.01207 0.00126 0.00481 0.00193 15 4YZ 0.00949 0.00793 -0.01437 -0.01143 0.00338 16 2 H 1S -0.04216 -0.06632 -0.01261 0.02636 -0.03028 17 2S -0.30816 -0.70292 -0.00221 0.45095 -0.48041 18 3PX -0.00198 0.00160 0.00114 -0.00845 -0.00220 19 3PY 0.00582 0.00039 -0.00512 0.00552 0.00751 20 3PZ -0.00179 -0.00777 0.00663 0.00353 -0.00382 21 3 H 1S -0.07330 -0.01887 0.06771 0.01737 -0.04028 22 2S -0.53613 -0.30048 0.68132 0.37574 -0.64017 23 3PX -0.00472 -0.00929 -0.00089 -0.00452 -0.00497 24 3PY 0.00181 -0.00511 0.00573 0.00894 -0.00005 25 3PZ 0.00424 0.00024 0.00153 -0.00011 0.00378 26 4 H 1S 0.11525 0.01493 -0.00189 0.07096 0.07060 27 2S 0.84055 -0.01210 0.08961 0.83057 1.12079 28 3PX 0.00209 -0.00631 -0.00179 0.00683 0.00331 29 3PY -0.00460 -0.00311 -0.00548 0.00262 -0.00522 30 3PZ -0.00476 0.00008 0.00778 0.00721 -0.00161 31 5 C 1S 0.00020 0.01000 0.03131 -0.02602 0.00001 32 2S -0.00036 -0.02118 -0.06637 0.05512 -0.00002 33 2PX 0.13715 -0.03561 -0.00782 -0.02069 -0.02105 34 2PY 0.08608 0.05708 0.10245 -0.12548 -0.14392 35 2PZ 0.04704 -0.06089 -0.23455 0.17221 -0.08162 36 3S -0.00312 -0.14579 -0.45637 0.37934 -0.00018 37 3PX 0.50589 -0.40191 -0.07899 -0.24151 -0.06130 38 3PY 0.31750 0.32211 0.12748 -0.57030 -0.42039 39 3PZ 0.17445 -0.10812 -0.84432 0.43960 -0.23833 40 4XX 0.01299 0.00929 0.00409 -0.02165 -0.00488 41 4YY 0.00009 -0.00190 0.01674 0.00177 0.00151 42 4ZZ -0.01300 -0.00161 -0.00271 0.00482 0.00336 43 4XY 0.02192 -0.01281 -0.00050 -0.00556 0.00007 44 4XZ -0.00895 -0.00943 -0.00069 -0.00429 0.00049 45 4YZ -0.01331 0.00198 0.01604 -0.00559 0.00392 46 6 H 1S -0.04174 0.06394 0.02413 -0.02409 -0.01785 47 2S -0.30337 0.61203 0.41917 -0.38313 -0.28275 48 3PX 0.00256 0.00145 0.00174 -0.00885 -0.00502 49 3PY 0.00586 0.00041 -0.00510 -0.00566 -0.00426 50 3PZ 0.00058 -0.00429 -0.00914 0.00225 -0.00369 51 7 H 1S -0.07326 -0.01157 0.07140 0.00331 0.04035 52 2S -0.53326 -0.03007 0.82091 -0.14918 0.64063 53 3PX 0.00481 -0.00892 -0.00090 -0.00525 0.00327 54 3PY 0.00055 0.00265 0.00931 -0.00608 0.00085 55 3PZ -0.00447 0.00043 -0.00309 0.00069 0.00339 56 8 H 1S 0.11546 -0.01788 0.01248 -0.06901 -0.02252 57 2S 0.84434 -0.08354 0.32102 -0.76529 -0.35764 58 3PX -0.00251 -0.00551 -0.00334 0.00627 0.00141 59 3PY -0.00333 0.00612 -0.00409 -0.00345 0.00106 60 3PZ 0.00554 0.00262 -0.00808 0.00543 -0.00103 61 9 C 1S 0.00001 0.03497 -0.01928 0.01274 0.00000 62 2S 0.00001 -0.07412 0.04085 -0.02698 0.00002 63 2PX -0.06984 0.21679 -0.14504 0.06987 0.14145 64 2PY -0.09591 -0.18326 0.06948 -0.08063 0.19121 65 2PZ -0.11982 0.02868 0.00868 -0.03072 0.18755 66 3S -0.00026 -0.50971 0.28102 -0.18573 0.00003 67 3PX -0.25825 0.61572 -0.63236 0.12366 0.41300 68 3PY -0.35428 -0.64720 -0.00536 -0.38911 0.55834 69 3PZ -0.44125 0.25303 0.13638 -0.37856 0.54757 70 4XX -0.01658 -0.00249 -0.00287 -0.00125 0.00553 71 4YY 0.00903 0.00109 -0.01286 -0.00047 -0.00070 72 4ZZ 0.00756 0.02165 0.00458 0.00910 -0.00484 73 4XY -0.00928 0.01171 -0.01521 0.00376 0.00401 74 4XZ -0.00185 -0.00565 -0.00106 0.01092 -0.00234 75 4YZ 0.02444 -0.00368 -0.00041 0.01181 -0.00869 76 10 H 1S 0.11527 0.02808 -0.01014 0.06611 -0.07057 77 2S 0.84163 0.47831 -0.21800 0.64929 -1.12070 78 3PX -0.00483 0.00458 -0.00839 0.00486 0.00272 79 3PY 0.00444 -0.00368 -0.00554 -0.00082 -0.00396 80 3PZ 0.00227 0.00904 0.00193 0.00185 -0.00441 81 11 H 1S -0.04176 0.06987 0.01211 -0.01487 0.01777 82 2S -0.30499 0.83327 -0.02907 -0.03948 0.28230 83 3PX -0.00163 0.00777 -0.00647 -0.00278 0.00411 84 3PY -0.00601 -0.00300 -0.00447 -0.00586 0.00722 85 3PZ -0.00159 -0.00662 0.00077 -0.00559 0.00241 86 12 H 1S -0.07347 0.02271 -0.06848 -0.00726 0.05279 87 2S -0.53615 0.43224 -0.71421 0.02563 0.83815 88 3PX 0.00397 0.00045 -0.00170 -0.00064 -0.00453 89 3PY -0.00186 -0.00875 0.00678 -0.00385 -0.00014 90 3PZ -0.00490 0.00548 0.00184 -0.00863 0.00505 91 13 C 1S -0.00013 -0.02460 -0.02745 -0.01996 -0.00001 92 2S 0.00022 0.05213 0.05815 0.04230 0.00003 93 2PX 0.06249 0.15376 0.20426 0.13214 0.11668 94 2PY -0.07589 0.13242 0.09493 0.08795 -0.18479 95 2PZ 0.13701 -0.00028 -0.00778 -0.04976 -0.00469 96 3S 0.00202 0.35863 0.40022 0.29082 0.00024 97 3PX 0.23030 0.36171 0.77605 0.37444 0.34059 98 3PY -0.28037 0.62568 0.09734 0.29057 -0.53954 99 3PZ 0.50685 0.13608 0.07024 -0.45546 -0.01359 100 4XX -0.01496 0.00441 0.00088 0.00156 -0.00487 101 4YY -0.00084 0.00153 -0.01554 -0.00075 -0.00133 102 4ZZ 0.01574 -0.02018 -0.00123 -0.01237 0.00619 103 4XY 0.01062 0.00527 0.01600 0.00639 0.00499 104 4XZ -0.00601 0.00335 0.00094 -0.01087 -0.00007 105 4YZ -0.02239 -0.00869 -0.00204 0.01018 0.00138 106 14 H 1S 0.11542 -0.02601 -0.00154 -0.06752 0.02255 107 2S 0.84140 -0.38900 -0.20054 -0.71061 0.35765 108 3PX 0.00520 0.00158 0.00739 0.00732 0.00182 109 3PY 0.00347 0.00726 -0.00382 -0.00090 -0.00061 110 3PZ -0.00303 0.00784 0.00228 0.00191 -0.00247 111 15 H 1S -0.04219 -0.06742 -0.02275 0.01368 0.03023 112 2S -0.30858 -0.74195 -0.38151 -0.02073 0.48029 113 3PX 0.00111 0.00457 0.00914 0.00010 0.00483 114 3PY -0.00571 0.00327 -0.00543 0.00323 -0.00316 115 3PZ 0.00276 -0.00689 -0.00083 -0.00674 0.00565 116 16 H 1S -0.07349 0.00854 -0.07042 -0.01502 -0.05275 117 2S -0.53737 -0.09584 -0.78669 -0.26379 -0.83827 118 3PX -0.00407 0.00024 0.00264 0.00035 -0.00475 119 3PY -0.00045 0.00633 0.00863 0.00437 0.00076 120 3PZ 0.00518 0.00400 0.00146 -0.00948 -0.00325 121 17 N 1S 0.00002 0.00001 0.00000 0.00000 0.00000 122 2S -0.00001 0.00000 0.00001 -0.00001 0.00000 123 2PX 0.00022 0.24900 0.04579 0.15251 -0.00004 124 2PY 0.00023 -0.08853 0.27509 0.06197 0.00003 125 2PZ -0.00069 -0.13232 -0.09787 0.24547 0.00004 126 3S -0.00026 -0.00009 -0.00011 -0.00002 -0.00003 127 3PX 0.00072 0.78470 0.14426 0.48066 -0.00011 128 3PY 0.00074 -0.27902 0.86689 0.19530 0.00011 129 3PZ -0.00212 -0.41696 -0.30845 0.77358 0.00013 130 4XX 0.01657 0.00094 -0.00726 -0.00134 0.00000 131 4YY -0.02853 0.00007 -0.00018 0.00147 0.00000 132 4ZZ 0.01199 -0.00099 0.00745 -0.00013 0.00000 133 4XY 0.00114 -0.00767 -0.00067 -0.00371 0.00000 134 4XZ 0.03551 0.00042 0.00049 0.00079 0.00000 135 4YZ 0.00307 -0.00372 -0.00112 0.00756 0.00000 36 37 38 39 40 V V V V V Eigenvalues -- 0.03893 0.03893 0.29162 0.29162 0.29164 1 1 C 1S 0.00001 0.00001 0.00217 -0.00281 -0.00169 2 2S -0.00003 -0.00002 0.14736 -0.19121 -0.11530 3 2PX -0.09467 0.17124 0.14491 -0.04780 0.18083 4 2PY 0.02878 0.18574 0.33229 -0.16516 -0.24019 5 2PZ -0.01784 -0.17387 0.15227 -0.43894 -0.15865 6 3S -0.00022 -0.00022 -0.57301 0.74362 0.44849 7 3PX -0.27645 0.50031 -0.24965 0.08488 -0.30612 8 3PY 0.08393 0.54217 -0.59857 0.32392 0.43494 9 3PZ -0.05215 -0.50753 -0.29729 0.79680 0.29987 10 4XX 0.00067 0.00795 -0.01521 -0.02757 -0.00202 11 4YY 0.00026 -0.00091 -0.01491 -0.03047 0.01190 12 4ZZ -0.00093 -0.00703 0.04545 0.03816 -0.02185 13 4XY -0.00356 0.00589 -0.03400 0.00621 -0.05258 14 4XZ 0.00081 -0.00179 -0.01090 0.00423 -0.02001 15 4YZ 0.00069 0.00481 -0.01714 -0.01360 0.01267 16 2 H 1S -0.01617 0.06630 -0.19830 -0.02700 -0.11038 17 2S -0.25647 1.05262 0.08311 -0.07407 -0.03356 18 3PX 0.00186 -0.00557 -0.00810 0.00650 -0.00572 19 3PY -0.00024 -0.00190 -0.00017 -0.00364 0.00820 20 3PZ 0.00141 -0.00346 0.01348 0.00397 0.00004 21 3 H 1S -0.00772 -0.06223 0.12344 0.18524 -0.05315 22 2S -0.12256 -0.98866 0.04470 -0.09917 -0.04021 23 3PX -0.00632 0.00423 -0.00662 0.00057 -0.00992 24 3PY 0.00025 -0.00066 -0.00494 -0.01529 0.00185 25 3PZ 0.00090 0.00545 -0.00258 0.00119 0.00223 26 4 H 1S 0.02385 -0.00402 0.00591 -0.06866 0.21758 27 2S 0.37916 -0.06328 0.05881 -0.06891 -0.07224 28 3PX 0.00292 0.00414 -0.00252 -0.00422 -0.01180 29 3PY 0.00044 0.00559 -0.00753 -0.00169 -0.00292 30 3PZ -0.00260 -0.00482 0.00665 0.00564 -0.01052 31 5 C 1S -0.00001 0.00000 -0.00313 -0.00163 0.00174 32 2S 0.00001 -0.00001 -0.21289 -0.11065 0.11836 33 2PX 0.30375 -0.04564 0.12081 -0.01074 0.20246 34 2PY -0.04275 -0.22166 -0.31017 0.05949 0.18664 35 2PZ -0.02553 -0.12573 0.38906 0.32774 -0.20944 36 3S 0.00012 0.00001 0.82798 0.43031 -0.46025 37 3PX 0.88665 -0.13309 -0.20603 0.01834 -0.34433 38 3PY -0.12480 -0.64733 0.56421 -0.08275 -0.33780 39 3PZ -0.07454 -0.36733 -0.72566 -0.59103 0.39181 40 4XX 0.00008 -0.00757 -0.00290 -0.03015 -0.00551 41 4YY -0.00071 0.00238 0.00144 -0.02517 0.00182 42 4ZZ 0.00062 0.00519 -0.02069 0.04381 0.01600 43 4XY 0.01169 -0.00040 -0.03062 0.00754 -0.04807 44 4XZ 0.00046 0.00074 0.01701 0.00092 0.03135 45 4YZ 0.00035 0.00608 -0.01683 0.03809 0.01538 46 6 H 1S -0.06809 -0.02474 0.16923 -0.10463 0.11273 47 2S -1.08151 -0.39283 -0.10601 -0.03229 0.03422 48 3PX -0.00180 -0.00359 -0.01008 -0.00307 -0.00644 49 3PY 0.00669 -0.00146 0.00161 -0.00502 -0.00738 50 3PZ -0.00112 -0.00261 0.01057 -0.00834 0.00169 51 7 H 1S 0.00772 0.06236 -0.03445 0.22055 0.04920 52 2S 0.12242 0.98971 -0.08193 -0.07086 0.04187 53 3PX 0.00802 -0.00274 -0.00647 0.00056 -0.01013 54 3PY -0.00020 0.00170 -0.00182 -0.01578 -0.00014 55 3PZ 0.00041 0.00548 -0.00251 0.00324 0.00240 56 8 H 1S 0.06035 -0.03754 -0.03508 -0.06412 -0.21740 57 2S 0.95879 -0.59639 -0.08173 -0.03697 0.07376 58 3PX -0.00128 0.00559 0.00002 0.00415 -0.01175 59 3PY -0.00718 -0.00386 0.00673 -0.00651 0.00192 60 3PZ 0.00030 -0.00493 0.00234 -0.00696 -0.01083 61 9 C 1S 0.00001 -0.00003 -0.00120 0.00256 -0.00273 62 2S -0.00003 0.00008 -0.08180 0.17401 -0.18603 63 2PX -0.10386 -0.07104 -0.08787 0.42506 -0.26516 64 2PY -0.12152 -0.08764 0.18415 -0.10698 0.36454 65 2PZ 0.23613 0.06101 -0.20989 0.03776 0.09923 66 3S -0.00007 0.00038 0.31809 -0.67666 0.72349 67 3PX -0.30315 -0.20763 0.17148 -0.77068 0.50165 68 3PY -0.35492 -0.25579 -0.33096 0.21864 -0.65996 69 3PZ 0.68954 0.17817 0.35834 -0.06637 -0.16741 70 4XX -0.00481 -0.00307 -0.02924 -0.04036 -0.03442 71 4YY -0.00192 -0.00066 0.00396 0.03142 0.01489 72 4ZZ 0.00673 0.00372 0.01677 0.02703 0.00022 73 4XY -0.00415 -0.00253 -0.01542 -0.01874 -0.01799 74 4XZ -0.00065 0.00019 0.02523 -0.00013 -0.01088 75 4YZ -0.00724 -0.00129 -0.05011 0.01181 0.03269 76 10 H 1S -0.02384 0.00391 -0.09451 0.09137 0.18659 77 2S -0.37873 0.06227 -0.02172 0.05939 -0.09707 78 3PX -0.00219 -0.00374 -0.00087 -0.00661 -0.01230 79 3PY -0.00515 -0.00416 -0.00773 -0.00171 -0.00133 80 3PZ 0.00205 0.00431 0.00778 0.00359 -0.00916 81 11 H 1S 0.06812 0.02468 0.22671 0.02009 -0.02062 82 2S 1.08168 0.39197 -0.05993 0.06775 -0.07271 83 3PX -0.00372 0.00010 -0.01176 -0.00450 -0.00480 84 3PY 0.00193 0.00263 0.00310 -0.00506 -0.00735 85 3PZ -0.00528 -0.00083 0.01034 -0.00630 -0.00039 86 12 H 1S -0.04421 -0.02872 -0.09391 -0.19295 -0.07879 87 2S -0.70224 -0.45607 -0.02195 0.09318 -0.06572 88 3PX 0.00421 0.00247 0.00238 -0.00021 0.00287 89 3PY 0.00123 0.00011 -0.00348 -0.01559 -0.00220 90 3PZ 0.00709 -0.00249 0.01019 -0.00065 -0.00628 91 13 C 1S -0.00001 0.00000 0.00216 0.00188 0.00268 92 2S 0.00003 -0.00001 0.14736 0.12790 0.18308 93 2PX -0.10511 -0.05457 -0.27704 -0.35593 -0.28845 94 2PY 0.13554 0.12363 -0.22681 0.01636 -0.31117 95 2PZ -0.19272 0.23862 -0.16213 0.05580 0.16900 96 3S 0.00013 0.00001 -0.57306 -0.49739 -0.71193 97 3PX -0.30704 -0.15925 0.51421 0.64287 0.54381 98 3PY 0.39596 0.36066 0.41286 -0.00457 0.56328 99 3PZ -0.56280 0.69669 0.27190 -0.09860 -0.29277 100 4XX 0.00405 0.00269 0.00866 -0.04372 0.03220 101 4YY 0.00238 -0.00081 -0.00628 0.02901 -0.00096 102 4ZZ -0.00643 -0.00188 0.01295 0.02801 -0.01222 103 4XY -0.00397 -0.00297 -0.01219 0.03287 -0.02005 104 4XZ -0.00062 0.00085 -0.02572 0.00590 0.01761 105 4YZ 0.00620 -0.00959 -0.04737 0.00990 0.03211 106 14 H 1S -0.06042 0.03760 0.12276 0.04045 -0.18908 107 2S -0.95917 0.59699 0.04491 0.04685 0.09651 108 3PX -0.00381 -0.00225 0.00250 0.00562 -0.01230 109 3PY -0.00023 0.00815 0.00717 -0.00652 0.00071 110 3PZ 0.00555 0.00111 0.00420 -0.00554 -0.00936 111 15 H 1S 0.01612 -0.06620 -0.19830 0.11281 0.02041 112 2S 0.25604 -1.05189 0.08312 0.03814 0.07131 113 3PX -0.00152 -0.00133 -0.00917 0.00857 -0.00430 114 3PY 0.00404 -0.00601 -0.00152 -0.00364 0.00761 115 3PZ -0.00164 -0.00186 0.01267 0.00212 -0.00207 116 16 H 1S 0.04429 0.02866 0.00651 -0.21315 0.08294 117 2S 0.70272 0.45520 0.05862 0.07699 0.06397 118 3PX 0.00362 0.00269 0.00199 -0.00219 0.00302 119 3PY -0.00159 -0.00013 -0.00150 -0.01589 0.00094 120 3PZ -0.00706 0.00464 0.01001 -0.00060 -0.00671 121 17 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00001 -0.00002 0.00000 123 2PX 0.00012 -0.00025 -0.08595 0.00915 -0.14762 124 2PY -0.00011 0.00022 -0.01775 -0.17009 -0.00021 125 2PZ -0.00002 -0.00004 0.14675 -0.01521 -0.08645 126 3S -0.00002 0.00002 -0.00002 0.00013 0.00001 127 3PX 0.00033 -0.00073 0.42099 -0.04481 0.72271 128 3PY -0.00030 0.00064 0.08709 0.83294 0.00096 129 3PZ -0.00004 -0.00012 -0.71864 0.07465 0.42340 130 4XX 0.00000 0.00000 0.02839 0.10415 0.00715 131 4YY 0.00000 0.00000 0.01170 -0.00355 -0.02029 132 4ZZ 0.00000 0.00000 -0.04007 -0.10060 0.01315 133 4XY 0.00000 0.00000 0.06776 -0.02049 0.10184 134 4XZ 0.00001 0.00000 -0.00414 -0.00810 -0.01343 135 4YZ 0.00000 0.00000 0.09652 -0.03395 -0.06820 41 42 43 44 45 V V V V V Eigenvalues -- 0.29674 0.29676 0.37133 0.44846 0.44846 1 1 C 1S 0.00001 0.00000 -0.02626 0.00243 0.02578 2 2S 0.00061 -0.00018 0.15334 -0.00338 -0.03542 3 2PX -0.24686 0.28139 0.02820 -0.31042 0.00450 4 2PY -0.20229 -0.19741 0.32450 -0.20752 -0.22739 5 2PZ 0.19588 0.14928 0.37418 0.15607 -0.30468 6 3S -0.00229 0.00088 -0.27149 -0.07047 -0.75029 7 3PX 0.34088 -0.38888 -0.04144 0.86453 -0.01356 8 3PY 0.27887 0.27284 -0.47732 0.57707 0.62151 9 3PZ -0.27115 -0.20588 -0.55045 -0.43618 0.83519 10 4XX 0.03681 0.02706 0.00159 0.01793 0.03025 11 4YY -0.01134 -0.00388 -0.01124 -0.02636 -0.00599 12 4ZZ -0.02542 -0.02317 -0.01550 0.00852 -0.02327 13 4XY 0.03125 -0.04053 -0.00128 0.00000 -0.00409 14 4XZ -0.01518 0.01539 -0.00150 -0.03096 -0.00218 15 4YZ 0.02143 0.01900 -0.01721 0.00319 -0.05531 16 2 H 1S 0.21375 -0.07683 -0.06147 0.12250 0.26600 17 2S -0.08279 0.02949 0.01057 0.53396 0.28558 18 3PX 0.00881 -0.01446 -0.00118 0.02160 -0.01206 19 3PY 0.01488 0.01050 0.00038 0.02374 -0.00412 20 3PZ -0.00278 -0.01182 0.00151 0.00324 0.00660 21 3 H 1S -0.17301 -0.14682 -0.06153 -0.03861 0.28185 22 2S 0.06720 0.05696 0.01055 -0.30421 0.36774 23 3PX 0.01398 -0.01687 0.00010 0.01491 -0.00086 24 3PY 0.00335 0.00425 0.00195 0.00549 0.01057 25 3PZ -0.01267 -0.00983 0.00005 -0.02220 -0.00293 26 4 H 1S -0.04107 0.22379 -0.06155 -0.00624 0.27684 27 2S 0.01613 -0.08672 0.01057 -0.13602 0.34194 28 3PX 0.01323 -0.00974 0.00131 0.01807 0.00889 29 3PY 0.01143 0.01402 0.00026 0.00393 -0.00348 30 3PZ -0.01297 -0.00020 0.00142 -0.01270 0.00726 31 5 C 1S 0.00000 0.00000 -0.02626 0.01512 -0.01031 32 2S -0.00036 -0.00010 0.15333 -0.02073 0.01422 33 2PX 0.22512 -0.29843 -0.00185 -0.31038 0.00327 34 2PY -0.26049 -0.19641 0.24486 -0.20195 -0.24838 35 2PZ -0.14792 -0.10998 -0.43141 0.14175 -0.31493 36 3S 0.00131 0.00023 -0.27152 -0.44007 0.29960 37 3PX -0.31086 0.41209 0.00272 0.86488 -0.00904 38 3PY 0.36015 0.27128 -0.36023 0.55736 0.69540 39 3PZ 0.20404 0.15170 0.63459 -0.38562 0.87107 40 4XX 0.03122 0.03336 0.00169 0.02894 0.00998 41 4YY -0.01337 -0.01751 -0.00567 -0.00780 -0.04036 42 4ZZ -0.01790 -0.01589 -0.02117 -0.02056 0.02997 43 4XY -0.03871 0.03798 0.00006 0.00740 -0.00414 44 4XZ -0.01023 0.00567 -0.00012 0.02915 -0.00258 45 4YZ -0.02249 -0.02199 0.01498 0.02673 -0.01678 46 6 H 1S 0.21394 -0.07595 -0.06149 0.11190 -0.05926 47 2S -0.08304 0.02947 0.01056 -0.06186 0.13094 48 3PX -0.00739 0.01541 0.00120 0.02436 -0.00715 49 3PY 0.01590 0.01125 -0.00004 -0.00410 0.02445 50 3PZ -0.00028 0.00966 -0.00154 0.00640 0.00404 51 7 H 1S -0.17335 -0.14673 -0.06150 0.13096 -0.20032 52 2S 0.06696 0.05705 0.01061 0.03725 -0.60327 53 3PX -0.01349 0.01722 0.00008 0.01621 -0.00002 54 3PY 0.00707 0.00456 0.00190 0.01057 0.00832 55 3PZ 0.01162 0.00896 -0.00044 0.01047 0.02659 56 8 H 1S -0.04041 0.22276 -0.06152 0.24070 -0.07008 57 2S 0.01575 -0.08644 0.01057 0.60821 0.07451 58 3PX -0.01197 0.01093 -0.00129 0.01443 0.00651 59 3PY 0.01497 0.01284 0.00009 0.01277 0.02239 60 3PZ 0.01036 -0.00254 -0.00146 -0.01292 0.00524 61 9 C 1S 0.00000 0.00000 -0.02625 0.00713 -0.00908 62 2S -0.00003 -0.00033 0.15331 -0.00978 0.01245 63 2PX 0.16604 0.15903 0.39112 -0.30503 -0.00371 64 2PY 0.19946 0.21874 -0.30467 -0.21334 -0.23813 65 2PZ -0.27011 0.25953 0.01549 0.15456 -0.32375 66 3S 0.00010 0.00135 -0.27145 -0.20761 0.26422 67 3PX -0.22933 -0.21938 -0.57534 0.84576 0.01542 68 3PY -0.27545 -0.30258 0.44818 0.59743 0.65951 69 3PZ 0.37321 -0.35855 -0.02279 -0.43077 0.90214 70 4XX -0.02483 -0.01975 -0.01709 -0.01996 0.00177 71 4YY -0.01583 -0.00174 -0.00972 0.03492 0.01570 72 4ZZ 0.04066 0.02147 0.00165 -0.01468 -0.01783 73 4XY -0.02477 -0.01622 0.01690 0.02251 -0.01965 74 4XZ -0.00716 0.01810 -0.00086 0.01026 -0.03380 75 4YZ -0.02729 0.04402 0.00066 -0.00484 -0.00806 76 10 H 1S -0.04137 0.22374 -0.06154 0.05652 -0.18895 77 2S 0.01587 -0.08673 0.01059 -0.00933 -0.59615 78 3PX -0.01137 -0.00020 0.00153 0.01051 -0.00886 79 3PY -0.01138 -0.01451 -0.00012 0.01794 0.02077 80 3PZ 0.01468 -0.00902 0.00121 -0.00427 0.01781 81 11 H 1S 0.21409 -0.07605 -0.06149 0.00526 -0.04276 82 2S -0.08296 0.02945 0.01056 -0.27677 0.16385 83 3PX -0.00140 -0.01234 0.00143 0.00326 0.01066 84 3PY -0.01451 -0.01175 -0.00036 0.02445 -0.00033 85 3PZ 0.00970 -0.01301 -0.00127 -0.01588 0.02405 86 12 H 1S -0.17275 -0.14747 -0.06148 0.16635 -0.05869 87 2S 0.06703 0.05693 0.01056 0.56143 0.08184 88 3PX -0.01146 -0.01077 0.00015 0.02774 0.01465 89 3PY -0.00320 -0.00559 -0.00193 0.00500 0.00935 90 3PZ 0.01504 -0.01585 0.00019 -0.00767 0.01601 91 13 C 1S 0.00000 0.00001 -0.02625 -0.02468 -0.00640 92 2S -0.00032 0.00077 0.15330 0.03392 0.00872 93 2PX -0.14404 -0.14268 -0.41742 -0.29047 0.00824 94 2PY 0.26366 0.17476 -0.26459 -0.19652 -0.24007 95 2PZ 0.22273 -0.29868 0.04178 0.15250 -0.32403 96 3S 0.00106 -0.00277 -0.27138 0.71802 0.18659 97 3PX 0.19869 0.19775 0.61399 0.79461 -0.02695 98 3PY -0.36431 -0.24081 0.38917 0.53818 0.66649 99 3PZ -0.30737 0.41242 -0.06146 -0.42327 0.90315 100 4XX -0.02101 -0.01660 -0.01970 0.03253 0.00408 101 4YY -0.00817 -0.01885 -0.00691 -0.00252 0.01571 102 4ZZ 0.02913 0.03554 0.00147 -0.03097 -0.02002 103 4XY 0.02428 0.01978 -0.01566 0.04630 0.01473 104 4XZ -0.00910 0.01070 0.00247 -0.01939 0.03169 105 4YZ 0.03875 -0.03626 0.00157 -0.00227 -0.01257 106 14 H 1S -0.04038 0.22303 -0.06151 -0.29099 -0.01787 107 2S 0.01581 -0.08636 0.01058 -0.46269 0.17965 108 3PX 0.01020 -0.00109 -0.00154 0.00937 -0.01001 109 3PY -0.01502 -0.01237 -0.00022 0.00166 0.00258 110 3PZ -0.01198 0.01169 -0.00118 0.00145 0.02325 111 15 H 1S 0.21341 -0.07645 -0.06148 -0.23966 -0.16401 112 2S -0.08299 0.02974 0.01059 -0.19542 -0.58051 113 3PX -0.00004 0.01128 -0.00145 0.00115 0.01115 114 3PY -0.01624 -0.00999 0.00002 -0.00714 0.02192 115 3PZ -0.00658 0.01520 0.00130 -0.01676 0.01823 116 16 H 1S -0.17287 -0.14699 -0.06148 -0.25870 -0.02282 117 2S 0.06692 0.05733 0.01057 -0.29450 0.15380 118 3PX 0.01095 0.01040 -0.00033 -0.00503 -0.01446 119 3PY -0.00716 -0.00328 -0.00191 0.01115 0.01042 120 3PZ -0.01396 0.01672 0.00020 -0.00707 0.01699 121 17 N 1S 0.00000 0.00001 0.03676 0.00000 0.00000 122 2S 0.00001 -0.00002 -0.56948 -0.00003 -0.00002 123 2PX 0.00010 -0.00045 0.00003 -0.02398 0.00037 124 2PY 0.00021 -0.00017 0.00005 -0.01619 -0.01862 125 2PZ 0.00039 -0.00007 -0.00002 0.01178 -0.02509 126 3S -0.00004 0.00008 2.11973 0.00014 0.00005 127 3PX -0.00053 0.00217 -0.00008 -0.39273 0.00366 128 3PY -0.00090 0.00083 -0.00010 -0.26447 -0.30845 129 3PZ -0.00176 0.00030 0.00005 0.19560 -0.40904 130 4XX 0.00089 0.00124 -0.04319 0.05349 0.04141 131 4YY -0.00215 -0.00192 -0.04318 -0.00161 -0.01342 132 4ZZ 0.00125 0.00069 -0.04318 -0.05189 -0.02799 133 4XY -0.00042 0.00038 -0.00001 0.06857 -0.01185 134 4XZ -0.00184 0.00221 0.00000 -0.00983 -0.00616 135 4YZ 0.00077 0.00014 0.00001 0.02047 -0.08340 46 47 48 49 50 V V V V V Eigenvalues -- 0.44847 0.54829 0.54829 0.54831 0.62481 1 1 C 1S -0.00030 0.02052 0.02665 0.01862 0.00000 2 2S 0.00042 -0.06300 -0.08172 -0.05716 -0.00002 3 2PX -0.25982 -0.02142 -0.09875 0.15805 -0.55026 4 2PY 0.24671 -0.13960 0.04827 0.00361 -0.01705 5 2PZ -0.18856 0.07995 -0.08995 -0.05390 0.05631 6 3S 0.00843 0.46087 0.59801 0.41782 -0.00003 7 3PX 0.72387 0.08818 0.34396 -0.49352 1.75035 8 3PY -0.68726 0.66961 0.12773 0.18642 0.05418 9 3PZ 0.52550 -0.00665 0.61755 0.40265 -0.17918 10 4XX -0.02068 -0.02502 0.00631 0.01234 -0.00644 11 4YY 0.02920 -0.02233 0.06722 0.03092 -0.00439 12 4ZZ -0.00855 0.10803 0.00528 0.01180 0.01082 13 4XY 0.00483 -0.00660 -0.03655 0.07062 -0.04377 14 4XZ -0.02668 0.00160 -0.02050 0.04026 -0.06930 15 4YZ -0.00607 0.01500 0.06509 0.03607 0.00433 16 2 H 1S 0.01569 -0.08494 0.01888 0.30152 0.01859 17 2S 0.09415 0.29028 0.12985 -0.45789 0.96665 18 3PX 0.01457 -0.00076 -0.00340 -0.02001 0.04276 19 3PY -0.00939 0.01717 -0.00499 -0.04682 0.02913 20 3PZ 0.01189 0.01433 0.00442 -0.04257 0.02078 21 3 H 1S 0.07148 0.30643 -0.06613 -0.00832 -0.00224 22 2S 0.38449 -0.45614 0.29352 0.13212 -0.11222 23 3PX 0.01383 -0.00282 0.00424 -0.00477 0.03185 24 3PY -0.00683 -0.02832 0.01373 0.00582 -0.00094 25 3PZ 0.02417 -0.06103 0.01271 0.00155 -0.00732 26 4 H 1S -0.09662 -0.03949 0.28381 -0.12784 -0.01630 27 2S -0.49003 0.20331 -0.37436 0.36008 -0.85453 28 3PX 0.01758 0.00495 0.01216 -0.00215 0.03756 29 3PY -0.02696 0.00979 -0.04696 0.01909 -0.02469 30 3PZ -0.00222 0.00690 -0.03807 0.02496 -0.02495 31 5 C 1S -0.01833 -0.03732 0.00909 0.00164 0.00001 32 2S 0.02516 0.11451 -0.02795 -0.00514 0.00006 33 2PX -0.25995 -0.01459 -0.08941 0.16510 -0.12732 34 2PY 0.23797 0.06641 0.13115 0.07741 0.05763 35 2PZ -0.17307 -0.02969 0.09126 0.04617 0.03326 36 3S 0.53348 -0.83760 0.20443 0.03742 0.00006 37 3PX 0.72416 0.04954 0.28827 -0.53368 0.40476 38 3PY -0.65661 -0.51415 -0.35097 -0.23690 -0.18316 39 3PZ 0.47090 0.62395 -0.42373 -0.17240 -0.10592 40 4XX -0.02742 0.00901 0.01963 0.01607 -0.00075 41 4YY 0.00359 -0.01560 0.04550 0.01946 0.00796 42 4ZZ 0.02312 -0.10376 -0.03824 -0.03068 -0.00716 43 4XY 0.00814 -0.00618 -0.03707 0.05836 -0.00654 44 4XZ 0.02602 0.00349 0.02620 -0.05423 0.01791 45 4YZ -0.03576 0.04672 -0.06199 -0.03246 -0.00457 46 6 H 1S -0.26456 -0.05498 0.27895 -0.13257 -0.00518 47 2S -0.59550 -0.12857 -0.47510 0.26270 -0.27286 48 3PX 0.01016 -0.00886 0.01132 -0.00802 0.00939 49 3PY -0.01145 0.00727 -0.03892 0.01357 -0.01054 50 3PZ 0.01171 -0.00321 0.04731 -0.02628 0.00606 51 7 H 1S -0.16950 -0.17562 -0.21265 -0.14980 0.00217 52 2S -0.10110 0.10180 0.46131 0.29587 0.11257 53 3PX 0.01241 -0.00051 0.00250 -0.00563 0.00806 54 3PY -0.01283 0.00268 0.01659 0.01085 -0.00229 55 3PZ -0.01043 -0.03660 -0.04629 -0.03226 -0.00631 56 8 H 1S -0.15228 -0.10056 0.01430 0.29669 0.00304 57 2S -0.01103 -0.04174 0.03036 -0.55587 0.16041 58 3PX 0.02323 0.01144 0.00045 -0.01254 0.00849 59 3PY 0.00219 0.01178 -0.00634 -0.03814 0.00107 60 3PZ -0.00587 -0.01234 -0.00163 0.05371 -0.00652 61 9 C 1S 0.02318 0.00557 -0.03429 0.01647 -0.00002 62 2S -0.03184 -0.01709 0.10519 -0.05058 0.00013 63 2PX -0.24235 -0.04203 0.08553 0.08104 0.36857 64 2PY 0.23313 -0.03059 0.02447 0.14791 0.47914 65 2PZ -0.18762 0.17891 0.04717 0.03341 0.11559 66 3S -0.67468 0.12491 -0.76959 0.36973 -0.00040 67 3PX 0.66224 0.20726 -0.71632 -0.05065 -1.17246 68 3PY -0.63941 0.04317 0.26348 -0.64256 -1.52386 69 3PZ 0.52220 -0.57541 -0.16989 -0.09949 -0.36768 70 4XX -0.02373 -0.01624 -0.03542 0.10365 0.07005 71 4YY -0.00893 0.01433 -0.06221 -0.03320 -0.08198 72 4ZZ 0.03355 0.01839 -0.00376 -0.02175 0.01189 73 4XY 0.04536 -0.02106 0.07500 0.00152 0.01617 74 4XZ -0.01945 0.04879 0.00768 0.00772 0.01898 75 4YZ 0.00071 -0.07150 -0.01820 -0.02013 -0.00264 76 10 H 1S 0.21710 -0.16398 -0.22421 -0.14584 0.01651 77 2S 0.14170 0.34793 0.21297 0.38068 0.85385 78 3PX 0.00072 0.02945 0.02855 0.02432 0.00163 79 3PY 0.00664 -0.02311 -0.03619 -0.02545 -0.05199 80 3PZ 0.01914 -0.00698 -0.01214 0.00028 -0.01335 81 11 H 1S 0.29012 0.30258 -0.08260 -0.00883 0.00501 82 2S 0.52162 -0.54180 -0.05662 0.12016 0.27327 83 3PX 0.00976 -0.04840 0.00584 0.00142 -0.01387 84 3PY -0.00588 0.04470 -0.01324 -0.00577 -0.03513 85 3PZ 0.00235 -0.01652 0.00906 -0.00462 -0.00370 86 12 H 1S 0.23432 -0.08905 0.00248 0.30085 -0.02173 87 2S 0.23156 0.20413 -0.21930 -0.47062 -1.12681 88 3PX -0.00799 0.01791 -0.00059 -0.06136 -0.06291 89 3PY -0.01053 -0.01075 0.00864 0.02547 -0.01055 90 3PZ 0.01008 -0.00519 -0.00252 -0.00185 -0.00651 91 13 C 1S -0.00455 0.01124 -0.00146 -0.03675 0.00001 92 2S 0.00619 -0.03438 0.00450 0.11268 -0.00002 93 2PX -0.25623 0.04740 -0.09715 -0.03490 0.30863 94 2PY 0.24925 -0.01427 0.15554 -0.04426 -0.51935 95 2PZ -0.18849 0.17384 0.04166 0.05644 -0.20549 96 3S 0.13290 0.25160 -0.03279 -0.82447 0.00003 97 3PX 0.71102 -0.30687 0.33396 0.61588 -0.98165 98 3PY -0.69607 -0.05143 -0.49009 0.46185 1.65189 99 3PZ 0.52541 -0.54644 -0.13646 -0.23286 0.65357 100 4XX 0.02082 0.00183 0.06841 -0.09044 -0.06280 101 4YY -0.03690 0.01051 -0.05116 -0.02810 0.07842 102 4ZZ 0.01591 0.02088 -0.02156 0.00987 -0.01560 103 4XY 0.01148 0.02416 -0.05313 -0.05772 0.03405 104 4XZ 0.01577 -0.05422 -0.01468 -0.00533 0.03238 105 4YZ 0.00167 -0.06829 -0.01536 -0.01352 0.00293 106 14 H 1S 0.03176 0.30413 -0.07395 -0.02321 -0.00315 107 2S 0.35932 -0.50929 0.13108 -0.18500 -0.15993 108 3PX -0.00033 0.05083 -0.00978 0.00305 -0.01316 109 3PY -0.02499 0.03947 -0.01440 -0.00270 0.03386 110 3PZ 0.01796 -0.02102 0.00211 0.00736 0.00981 111 15 H 1S -0.04123 -0.16246 -0.21517 -0.16016 -0.01865 112 2S -0.02033 0.37997 0.40186 0.07510 -0.96649 113 3PX 0.00997 -0.03245 -0.03546 -0.02222 0.01106 114 3PY -0.01611 -0.02009 -0.03347 -0.02241 0.05494 115 3PZ 0.00768 -0.00365 -0.00246 -0.01060 0.01753 116 16 H 1S -0.13629 -0.04178 0.27620 -0.14281 0.02188 117 2S -0.51493 0.15015 -0.53556 0.04242 1.12634 118 3PX 0.02720 -0.00936 0.05851 -0.02947 -0.06084 119 3PY -0.00832 -0.00662 0.02182 -0.00220 0.01709 120 3PZ 0.00854 -0.00458 -0.00607 -0.00029 0.01455 121 17 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S -0.00001 0.00002 -0.00001 -0.00006 -0.00001 123 2PX -0.01994 0.05726 0.37170 -0.68694 0.00012 124 2PY 0.01915 0.22009 -0.66860 -0.34339 -0.00012 125 2PZ -0.01446 -0.74945 -0.16796 -0.15331 0.00015 126 3S 0.00000 -0.00002 -0.00001 0.00008 0.00007 127 3PX -0.32916 -0.13854 -0.89980 1.66293 -0.00037 128 3PY 0.31211 -0.53261 1.61861 0.83131 0.00038 129 3PZ -0.23843 1.81436 0.40651 0.37092 -0.00051 130 4XX -0.04589 0.01745 -0.03381 -0.02390 -0.00002 131 4YY -0.01172 0.00753 0.00038 0.00624 0.00001 132 4ZZ 0.05760 -0.02497 0.03343 0.01761 0.00001 133 4XY 0.06277 0.00556 0.02969 -0.04173 0.00001 134 4XZ -0.00389 0.00019 0.00074 0.00666 0.00002 135 4YZ -0.03545 0.04479 0.01748 0.01720 -0.00002 51 52 53 54 55 V V V V V Eigenvalues -- 0.62482 0.62483 0.67853 0.67854 0.67854 1 1 C 1S -0.00002 -0.00002 -0.00004 -0.00016 -0.00070 2 2S -0.00011 0.00002 0.00008 0.00019 0.00059 3 2PX 0.33015 -0.06598 0.09661 0.09732 0.03210 4 2PY 0.02203 0.48777 -0.00413 -0.03736 0.09819 5 2PZ -0.04401 -0.41807 -0.00391 0.02408 -0.09170 6 3S 0.00006 -0.00012 -0.00003 0.00029 0.00163 7 3PX -1.04996 0.20982 -0.03293 -0.03349 -0.01101 8 3PY -0.07023 -1.55145 0.00114 0.01298 -0.03389 9 3PZ 0.13991 1.32960 0.00130 -0.00825 0.03113 10 4XX 0.00354 -0.01383 0.00820 -0.03787 0.14471 11 4YY 0.00476 0.08885 -0.01020 0.00099 -0.03885 12 4ZZ -0.00836 -0.07506 0.00193 0.03661 -0.10714 13 4XY 0.02642 0.00004 0.11489 0.11892 0.02837 14 4XZ 0.04148 -0.01174 -0.04912 -0.04821 -0.02012 15 4YZ -0.00248 0.00653 -0.00059 -0.02940 0.09021 16 2 H 1S -0.01129 -0.00924 0.33676 0.25406 0.36769 17 2S -0.59456 -0.48595 -0.46261 -0.34999 -0.51016 18 3PX -0.02631 -0.00189 -0.01089 0.01201 -0.04095 19 3PY -0.01791 -0.04205 -0.01625 -0.04047 0.02331 20 3PZ -0.01280 0.01186 0.01255 0.03243 -0.01956 21 3 H 1S 0.00194 0.02350 -0.00429 0.16774 -0.54388 22 2S 0.09712 1.22504 0.00567 -0.23151 0.74129 23 3PX -0.01804 0.00625 0.05757 0.03846 0.01126 24 3PY 0.00034 -0.00737 -0.00303 0.00478 -0.02244 25 3PZ 0.00602 0.06834 -0.00166 -0.00821 0.02260 26 4 H 1S 0.00927 -0.01443 -0.33339 -0.42560 0.15950 27 2S 0.49728 -0.73895 0.45718 0.58333 -0.22431 28 3PX -0.02293 0.00911 -0.00943 -0.01298 0.04212 29 3PY 0.01307 -0.05000 0.01774 0.02158 0.03799 30 3PZ 0.01576 0.00502 -0.01232 -0.01471 -0.03713 31 5 C 1S -0.00001 -0.00001 -0.00004 -0.00016 -0.00070 32 2S -0.00002 0.00001 0.00004 0.00017 0.00058 33 2PX -0.63320 0.00062 0.06466 -0.11712 -0.04591 34 2PY -0.01335 -0.55889 -0.00421 0.04210 -0.11643 35 2PZ -0.00480 -0.31717 -0.00244 0.02525 -0.06236 36 3S -0.00008 -0.00020 0.00012 0.00033 0.00169 37 3PX 2.01407 -0.00202 -0.02280 0.04023 0.01586 38 3PY 0.04234 1.77752 0.00176 -0.01413 0.03925 39 3PZ 0.01536 1.00902 0.00081 -0.00852 0.02143 40 4XX 0.00310 0.01272 0.00681 0.02991 -0.14812 41 4YY -0.00354 -0.08027 -0.00652 -0.00853 0.07162 42 4ZZ 0.00040 0.06751 -0.00036 -0.02167 0.07524 43 4XY -0.03350 -0.00186 0.08160 -0.15577 -0.03275 44 4XZ 0.08851 -0.00125 0.01661 -0.03476 0.00328 45 4YZ 0.00011 0.04240 -0.00276 -0.02453 0.09974 46 6 H 1S -0.01940 0.01262 -0.22581 0.49736 -0.14293 47 2S -0.99533 0.67675 0.31027 -0.68391 0.19063 48 3PX 0.04572 -0.00638 -0.00954 0.01421 -0.04446 49 3PY -0.02319 0.04843 0.00862 -0.02777 -0.04499 50 3PZ 0.03063 -0.00239 0.00353 -0.01281 -0.02632 51 7 H 1S -0.00175 -0.02331 0.00370 -0.17015 0.53258 52 2S -0.09792 -1.22582 -0.00547 0.23217 -0.73616 53 3PX 0.03635 0.00103 0.04421 -0.05248 -0.01481 54 3PY -0.00015 0.02051 -0.00202 -0.00553 0.02594 55 3PZ 0.00407 0.06581 -0.00131 -0.00398 0.01791 56 8 H 1S 0.02107 0.01051 0.22119 -0.33105 -0.40624 57 2S 1.09329 0.54918 -0.30421 0.45347 0.55227 58 3PX 0.04702 0.00524 -0.00991 -0.00678 0.04159 59 3PY 0.02605 0.04496 -0.00815 0.04978 -0.02510 60 3PZ -0.03374 0.00122 -0.00322 0.02623 -0.01704 61 9 C 1S 0.00004 0.00004 -0.00004 -0.00017 -0.00073 62 2S -0.00026 -0.00032 0.00002 0.00016 0.00056 63 2PX 0.14380 0.03640 -0.08662 0.00589 0.00330 64 2PY 0.16029 0.06803 -0.11103 0.00193 0.01157 65 2PZ -0.47484 0.42208 -0.00159 -0.13450 0.04267 66 3S 0.00094 0.00115 0.00011 0.00034 0.00160 67 3PX -0.45695 -0.11528 0.02995 -0.00193 -0.00118 68 3PY -0.51021 -0.21674 0.03835 -0.00059 -0.00376 69 3PZ 1.51027 -1.34246 0.00054 0.04602 -0.01451 70 4XX 0.02661 0.00754 -0.10245 0.01744 0.00367 71 4YY -0.02974 -0.00978 -0.04024 0.03305 -0.00723 72 4ZZ 0.00321 0.00232 0.14262 -0.05081 0.00220 73 4XY 0.00176 0.00514 -0.09426 0.02429 0.00022 74 4XZ -0.06045 0.05547 0.02696 0.05512 -0.01992 75 4YZ 0.03683 -0.03019 0.04406 0.15533 -0.05331 76 10 H 1S -0.00926 0.01423 0.33306 0.42291 -0.17064 77 2S -0.49721 0.73957 -0.45764 -0.58183 0.22884 78 3PX -0.02175 0.01727 -0.02258 0.02941 0.00042 79 3PY 0.00481 -0.02562 -0.02368 0.04105 -0.00167 80 3PZ 0.03143 -0.02955 0.04700 -0.00641 -0.01161 81 11 H 1S 0.01921 -0.01282 0.22491 -0.49992 0.13190 82 2S 0.99596 -0.67609 -0.30920 0.68502 -0.18635 83 3PX 0.01921 -0.02018 -0.03258 -0.02177 0.00147 84 3PY -0.03570 0.01478 -0.04185 -0.03158 0.00252 85 3PZ 0.03861 -0.03158 -0.03814 0.01449 -0.00679 86 12 H 1S -0.00955 -0.00099 -0.55885 0.07303 0.02172 87 2S -0.49928 -0.06411 0.76726 -0.10135 -0.03507 88 3PX -0.02677 -0.00451 0.02191 -0.00509 0.00066 89 3PY -0.00178 -0.00302 0.02279 -0.00895 0.00264 90 3PZ 0.02675 -0.02490 -0.00943 -0.05988 0.03491 91 13 C 1S -0.00001 -0.00001 -0.00004 -0.00016 -0.00070 92 2S 0.00009 -0.00013 0.00005 0.00012 0.00055 93 2PX 0.15996 0.02979 -0.07465 0.01360 0.01046 94 2PY -0.16971 0.00237 0.11940 -0.00680 0.00688 95 2PZ 0.52362 0.31315 0.00810 0.08517 0.11137 96 3S -0.00027 0.00011 0.00005 0.00030 0.00179 97 3PX -0.50867 -0.09451 0.02590 -0.00403 -0.00333 98 3PY 0.53994 -0.00759 -0.04137 0.00206 -0.00235 99 3PZ -1.66545 -0.99603 -0.00313 -0.02921 -0.03803 100 4XX -0.03336 -0.00653 0.08737 -0.00973 -0.00190 101 4YY 0.02852 0.00115 0.05684 -0.02608 -0.02715 102 4ZZ 0.00483 0.00533 -0.14428 0.03552 0.02778 103 4XY 0.00550 -0.00315 -0.10228 0.01241 0.00396 104 4XZ -0.06956 -0.04250 0.00532 0.02785 0.03677 105 4YZ -0.03443 -0.01872 -0.04066 -0.10137 -0.13668 106 14 H 1S -0.02092 -0.01040 -0.22164 0.32832 0.39513 107 2S -1.09387 -0.54985 0.30392 -0.45184 -0.54765 108 3PX 0.02277 0.01393 -0.02587 -0.01507 -0.01210 109 3PY 0.03588 0.01371 0.04488 0.02599 0.02071 110 3PZ -0.04450 -0.02483 0.03992 -0.00629 -0.01340 111 15 H 1S 0.01141 0.00940 -0.33764 -0.25667 -0.37882 112 2S 0.59399 0.48522 0.46363 0.35128 0.51471 113 3PX -0.02706 -0.01578 -0.02302 0.02165 0.01381 114 3PY -0.00545 -0.01329 0.02570 -0.03527 -0.02677 115 3PZ -0.03379 -0.02042 -0.04571 0.00976 -0.00635 116 16 H 1S 0.00931 0.00094 0.55831 -0.07534 -0.03295 117 2S 0.50010 0.06438 -0.76717 0.10175 0.03985 118 3PX -0.02830 -0.00422 0.02011 -0.00160 0.00099 119 3PY 0.00415 -0.00094 -0.02476 0.00637 0.00784 120 3PZ -0.02845 -0.01858 0.00879 0.02937 0.06280 121 17 N 1S 0.00000 0.00000 0.00001 0.00005 0.00022 122 2S 0.00001 0.00000 -0.00028 -0.00116 -0.00511 123 2PX -0.00028 -0.00040 -0.00002 -0.00006 0.00012 124 2PY 0.00030 0.00027 -0.00001 -0.00013 -0.00004 125 2PZ 0.00003 -0.00002 0.00009 -0.00001 0.00002 126 3S -0.00012 -0.00011 0.00014 0.00053 0.00222 127 3PX 0.00088 0.00122 0.00004 0.00023 -0.00025 128 3PY -0.00093 -0.00084 0.00001 0.00031 0.00003 129 3PZ -0.00006 0.00008 -0.00027 0.00002 -0.00004 130 4XX 0.00003 0.00000 -0.00004 -0.00019 -0.00063 131 4YY -0.00001 0.00001 -0.00002 -0.00008 -0.00068 132 4ZZ -0.00002 -0.00002 -0.00005 -0.00017 -0.00062 133 4XY -0.00003 -0.00004 0.00001 0.00000 0.00000 134 4XZ 0.00001 0.00000 0.00009 -0.00001 0.00000 135 4YZ -0.00001 0.00000 -0.00001 -0.00001 0.00000 56 57 58 59 60 V V V V V Eigenvalues -- 0.67986 0.73009 0.73123 0.73124 0.73126 1 1 C 1S 0.04461 -0.01434 -0.01913 -0.00754 -0.01046 2 2S -0.04745 -1.00103 0.18857 0.08396 0.11988 3 2PX 0.01232 -0.00160 0.21282 -0.03262 -0.35351 4 2PY 0.13086 0.04981 0.08458 -0.28779 0.09433 5 2PZ 0.14787 0.06014 -0.05847 0.26372 -0.03928 6 3S -0.07933 2.36813 0.36220 0.12600 0.16795 7 3PX -0.00332 -0.00601 -0.15836 0.04246 0.33306 8 3PY -0.03377 -0.13794 0.29091 0.40516 0.12173 9 3PZ -0.03783 -0.16166 0.47418 -0.06538 0.27257 10 4XX 0.05257 -0.02562 -0.00884 -0.14924 0.00361 11 4YY 0.01958 -0.03449 -0.00882 0.10285 -0.00164 12 4ZZ 0.00861 -0.03834 0.03671 0.05491 0.01011 13 4XY -0.00203 -0.00257 0.05776 0.00643 -0.08995 14 4XZ -0.00409 0.00044 -0.05539 0.01372 0.10981 15 4YZ -0.03917 -0.01396 0.11046 -0.03648 0.06476 16 2 H 1S 0.36058 -0.03054 0.06053 -0.23218 -0.28947 17 2S -0.16313 -0.55284 -0.15360 0.40938 0.50936 18 3PX -0.03147 -0.01917 -0.01026 0.05274 0.01918 19 3PY -0.01703 -0.01119 -0.00853 -0.03434 0.02180 20 3PZ 0.00576 0.00276 0.00203 -0.00339 -0.05754 21 3 H 1S 0.34537 -0.02386 -0.21926 0.26778 -0.14824 22 2S -0.14219 -0.56563 0.35369 -0.49876 0.25353 23 3PX 0.00047 -0.00077 0.02831 -0.00214 -0.05285 24 3PY 0.02033 0.01318 -0.04290 0.04424 -0.02524 25 3PZ -0.02894 -0.01914 -0.00032 -0.01522 0.00347 26 4 H 1S 0.35400 -0.02177 -0.23855 -0.19410 0.21725 27 2S -0.15404 -0.56969 0.38923 0.33962 -0.40929 28 3PX 0.02991 0.01886 -0.01673 -0.05265 0.02382 29 3PY -0.01951 -0.01375 0.01409 -0.03193 -0.01621 30 3PZ 0.00332 0.00288 -0.04829 0.00639 0.02811 31 5 C 1S 0.04461 -0.01433 0.01183 -0.01789 0.00852 32 2S -0.04744 -1.00109 -0.12584 0.18865 -0.07293 33 2PX -0.00177 -0.00519 0.19246 -0.04161 -0.36501 34 2PY 0.09601 0.03712 -0.26624 -0.21365 -0.11790 35 2PZ -0.17296 -0.06842 -0.13583 -0.14549 -0.05271 36 3S -0.07934 2.36781 -0.20767 0.31642 -0.18175 37 3PX 0.00053 0.00441 -0.17042 0.03475 0.32726 38 3PY -0.02450 -0.10413 0.06421 0.45225 -0.01466 39 3PZ 0.04445 0.18560 0.42654 -0.33080 0.25950 40 4XX 0.04841 -0.02566 -0.05908 -0.13112 -0.04392 41 4YY 0.03440 -0.02999 0.08371 0.07035 0.05722 42 4ZZ -0.00204 -0.04283 -0.03736 0.07980 -0.02072 43 4XY -0.00084 -0.00135 0.07642 0.00207 -0.10378 44 4XZ -0.00032 -0.00137 0.05589 -0.00042 -0.08257 45 4YZ 0.03671 0.01222 0.08346 -0.03746 0.06235 46 6 H 1S 0.35272 -0.02267 -0.18418 -0.21257 0.25038 47 2S -0.15229 -0.56718 0.35646 0.35117 -0.42928 48 3PX 0.02843 0.01863 -0.03712 -0.04482 0.00720 49 3PY -0.02161 -0.01408 -0.00473 -0.02286 -0.03874 50 3PZ -0.00256 -0.00149 0.00746 0.01660 -0.04950 51 7 H 1S 0.36115 -0.02384 0.31800 0.08865 0.18122 52 2S -0.16388 -0.56517 -0.55430 -0.19555 -0.30417 53 3PX 0.00170 0.00058 0.03304 -0.00285 -0.04999 54 3PY 0.02637 0.01668 0.05600 0.01363 0.03516 55 3PZ 0.02483 0.01618 -0.00390 0.00987 -0.00099 56 8 H 1S 0.34605 -0.02937 0.11366 -0.24996 -0.25683 57 2S -0.14310 -0.55610 -0.18382 0.41847 0.49165 58 3PX -0.03045 -0.01934 0.00825 0.04692 0.03461 59 3PY -0.01807 -0.01147 -0.03879 -0.02339 0.01407 60 3PZ -0.00034 0.00085 -0.03911 0.01935 0.02631 61 9 C 1S 0.04461 -0.01443 0.01305 0.01170 -0.01491 62 2S -0.04749 -1.00006 -0.13822 -0.11164 0.16506 63 2PX 0.15610 0.05829 -0.00595 -0.21595 -0.13813 64 2PY -0.12137 -0.05197 0.00020 -0.24627 -0.21489 65 2PZ 0.00639 0.00227 -0.34136 0.14616 -0.18320 66 3S -0.07927 2.36963 -0.22995 -0.22826 0.24981 67 3PX -0.04020 -0.16262 -0.29978 -0.07585 0.47460 68 3PY 0.03112 0.13278 0.23735 0.42884 -0.08210 69 3PZ -0.00171 -0.00580 0.29233 -0.14086 0.17751 70 4XX 0.00647 -0.03989 -0.02733 -0.06028 0.02681 71 4YY 0.02378 -0.03501 0.01383 -0.09839 -0.03827 72 4ZZ 0.05050 -0.02346 -0.00046 0.14738 0.02813 73 4XY 0.03980 0.01204 0.07876 -0.00931 -0.10231 74 4XZ -0.00213 -0.00044 0.09121 -0.02268 0.07020 75 4YZ 0.00131 0.00110 0.09011 -0.00294 0.06959 76 10 H 1S 0.35246 -0.02328 0.31984 0.13981 0.13994 77 2S -0.15190 -0.56717 -0.55492 -0.22510 -0.27884 78 3PX 0.00515 0.00267 0.05610 -0.00603 0.00370 79 3PY 0.02193 0.01399 0.02167 -0.03265 0.00019 80 3PZ 0.02778 0.01848 0.02395 0.04661 0.02805 81 11 H 1S 0.35386 -0.02447 -0.16308 0.30079 -0.15604 82 2S -0.15391 -0.56417 0.32071 -0.51678 0.25827 83 3PX 0.00275 0.00114 -0.02409 0.01684 -0.04628 84 3PY 0.01581 0.01003 -0.01961 -0.02913 -0.02724 85 3PZ -0.03206 -0.02088 0.01646 -0.05486 0.00184 86 12 H 1S 0.35366 -0.03028 0.11614 -0.19837 -0.29697 87 2S -0.15365 -0.55391 -0.18569 0.38835 0.51362 88 3PX -0.02810 -0.01823 0.00033 0.01321 0.00223 89 3PY -0.02197 -0.01291 -0.02736 0.03377 0.05125 90 3PZ 0.00355 0.00189 -0.04678 0.01268 -0.03546 91 13 C 1S 0.04460 -0.01394 -0.00605 0.01411 0.01756 92 2S -0.04743 -1.00497 0.05600 -0.13620 -0.16459 93 2PX -0.16641 -0.06565 0.09493 0.18556 -0.08478 94 2PY -0.10540 -0.04027 -0.21525 -0.23956 0.13998 95 2PZ 0.01866 0.00678 -0.32464 0.13073 -0.22045 96 3S -0.07914 2.36036 0.12156 -0.27271 -0.34822 97 3PX 0.04265 0.18878 -0.23225 0.18084 0.50490 98 3PY 0.02701 0.11858 0.09852 0.43336 0.14657 99 3PZ -0.00486 -0.01948 0.30540 -0.15119 0.15383 100 4XX 0.00030 -0.04310 0.00355 -0.06241 -0.05329 101 4YY 0.02992 -0.03131 -0.04232 -0.09090 0.06118 102 4ZZ 0.05055 -0.02446 0.04447 0.13952 -0.02455 103 4XY -0.03682 -0.01425 0.05330 -0.01072 -0.10444 104 4XZ 0.00650 0.00217 -0.09081 0.03908 -0.04214 105 4YZ 0.00114 0.00121 0.11084 -0.00741 0.05727 106 14 H 1S 0.36052 -0.02273 -0.19672 0.30525 -0.10016 107 2S -0.16302 -0.56688 0.34183 -0.51982 0.22632 108 3PX -0.00357 -0.00216 0.04749 -0.02626 0.00189 109 3PY 0.01667 0.01069 -0.03997 -0.02485 -0.00118 110 3PZ -0.03196 -0.02056 0.00265 -0.05201 0.01991 111 15 H 1S 0.34620 -0.02341 0.28717 0.14370 0.19682 112 2S -0.14345 -0.56515 -0.53722 -0.22702 -0.31228 113 3PX -0.00077 -0.00070 -0.02660 0.00258 -0.04508 114 3PY 0.02161 0.01444 0.01166 -0.03130 0.02667 115 3PZ 0.02806 0.01814 0.04127 0.04447 0.00489 116 16 H 1S 0.35306 -0.02172 -0.21539 -0.15648 0.26644 117 2S -0.15281 -0.56831 0.37489 0.31757 -0.43917 118 3PX 0.02597 0.01688 -0.00285 -0.00938 -0.00489 119 3PY -0.02453 -0.01620 0.03359 0.02720 -0.05169 120 3PZ 0.00256 0.00095 -0.05267 0.01420 -0.02511 121 17 N 1S -0.01339 0.01115 0.00006 -0.00007 -0.00014 122 2S 0.32572 -0.07896 -0.00040 0.00050 0.00095 123 2PX 0.00006 -0.00600 0.20956 -0.04437 -0.39918 124 2PY -0.00001 -0.00225 -0.16818 -0.41858 -0.04177 125 2PZ 0.00002 0.00032 -0.36472 0.16752 -0.21013 126 3S -0.16136 -1.04292 -0.00514 0.00650 0.01248 127 3PX -0.00023 0.01878 -0.65494 0.13863 1.24771 128 3PY -0.00003 0.00706 0.52581 1.30824 0.13062 129 3PZ -0.00004 -0.00097 1.13996 -0.52376 0.65668 130 4XX 0.04098 -0.02191 -0.01749 -0.07696 -0.01284 131 4YY 0.04098 -0.02132 0.00892 -0.00301 0.01504 132 4ZZ 0.04098 -0.02096 0.00826 0.08036 -0.00145 133 4XY 0.00001 -0.00113 0.05079 -0.00219 -0.07641 134 4XZ -0.00001 0.00035 0.00005 0.00575 0.01049 135 4YZ 0.00000 0.00010 0.07532 -0.01607 0.04845 61 62 63 64 65 V V V V V Eigenvalues -- 0.73834 0.73835 0.77930 0.77930 0.77930 1 1 C 1S 0.00002 0.00000 0.00248 0.01466 -0.00882 2 2S 0.00051 -0.00156 -0.16170 -0.95630 0.57554 3 2PX -0.26900 0.28692 -0.03950 0.02397 -0.02571 4 2PY -0.20665 -0.21446 0.05453 0.25209 -0.19003 5 2PZ 0.19962 0.16448 0.04825 0.32690 -0.16257 6 3S -0.00094 0.00286 0.44920 2.65659 -1.59867 7 3PX 0.54457 -0.58058 -0.09731 -0.04203 0.00179 8 3PY 0.41880 0.43369 -0.06441 -0.52857 0.23833 9 3PZ -0.40412 -0.33350 -0.10504 -0.53322 0.39188 10 4XX -0.06900 -0.04837 0.01168 -0.00712 -0.06079 11 4YY -0.00857 -0.02241 -0.00133 -0.00512 0.02581 12 4ZZ 0.07763 0.07064 -0.01371 -0.00762 0.04696 13 4XY -0.08303 0.09391 -0.05849 -0.00105 -0.00943 14 4XZ 0.00498 0.00052 0.02905 -0.00400 0.01168 15 4YZ -0.04125 -0.04297 -0.00134 -0.06864 0.00194 16 2 H 1S -0.37021 0.11882 -0.07749 0.28299 -0.30907 17 2S 1.01039 -0.32458 -0.00812 -0.98368 0.76683 18 3PX 0.04089 -0.00554 -0.00569 -0.04343 0.04169 19 3PY 0.01468 -0.01535 0.00028 -0.03093 0.00550 20 3PZ -0.00971 0.01182 -0.01459 0.01436 -0.01185 21 3 H 1S 0.28767 0.26163 0.01993 0.42274 -0.04900 22 2S -0.78463 -0.71462 -0.13125 -1.15924 0.43889 23 3PX -0.00967 0.01139 -0.01635 0.00125 -0.00354 24 3PY 0.02397 0.02088 0.00341 0.04697 -0.00675 25 3PZ -0.02482 -0.02324 -0.00708 -0.04309 0.02731 26 4 H 1S 0.08287 -0.38011 0.22385 0.27740 -0.23345 27 2S -0.22513 1.03620 -0.38813 -0.97642 0.67143 28 3PX 0.00089 -0.04006 0.01687 0.04075 -0.03857 29 3PY -0.01396 0.02010 -0.00552 -0.03502 0.00831 30 3PZ 0.01067 -0.00816 0.01786 0.01102 -0.00092 31 5 C 1S 0.00003 -0.00004 -0.00405 0.00375 0.01639 32 2S 0.00072 -0.00087 0.26401 -0.24445 -1.06884 33 2PX 0.24745 -0.30651 -0.04333 -0.00223 -0.01222 34 2PY -0.26624 -0.21537 -0.05675 0.01384 0.23625 35 2PZ -0.15206 -0.12087 0.09900 -0.11348 -0.39640 36 3S -0.00253 0.00253 -0.73342 0.67895 2.96917 37 3PX -0.50085 0.62083 -0.09194 -0.00297 -0.01831 38 3PY 0.53854 0.43631 0.10087 -0.17387 -0.39590 39 3PZ 0.30821 0.24461 -0.18049 0.12194 0.73972 40 4XX -0.05533 -0.06287 -0.01652 -0.04869 0.03547 41 4YY -0.00469 0.00984 0.00710 0.03044 -0.00356 42 4ZZ 0.06008 0.05291 0.01490 0.01316 -0.05411 43 4XY 0.08867 -0.08612 -0.06156 0.00713 -0.01661 44 4XZ -0.00755 0.02357 -0.01755 0.00492 -0.00588 45 4YZ 0.05922 0.05756 -0.00673 0.04593 0.04239 46 6 H 1S -0.37042 0.11815 0.05413 -0.00644 0.42262 47 2S 1.01111 -0.32371 0.10485 -0.15202 -1.23315 48 3PX -0.03936 0.00399 -0.00916 -0.00120 0.05694 49 3PY 0.01999 -0.01777 0.00204 -0.01824 -0.03425 50 3PZ 0.00622 -0.00840 -0.01365 -0.00025 -0.01333 51 7 H 1S 0.28812 0.26111 -0.07800 0.25891 0.32935 52 2S -0.78503 -0.71334 0.27152 -0.48668 -1.11581 53 3PX 0.01207 -0.00916 -0.01712 0.00187 -0.00047 54 3PY 0.02750 0.02591 -0.01036 0.02911 0.04674 55 3PZ 0.01962 0.01852 -0.00958 0.00437 0.04070 56 8 H 1S 0.08269 -0.37998 -0.24748 -0.00111 0.34683 57 2S -0.22505 1.03611 0.48473 -0.15865 -1.13749 58 3PX -0.00223 0.04180 0.02127 -0.00084 -0.05753 59 3PY -0.01570 0.01757 0.01177 -0.01845 -0.02577 60 3PZ -0.00776 0.00437 0.01700 -0.00082 -0.00167 61 9 C 1S 0.00001 -0.00002 0.01447 -0.00945 -0.00034 62 2S 0.00079 -0.00121 -0.94405 0.61659 0.02254 63 2PX 0.16933 0.17354 0.30725 -0.23108 -0.01853 64 2PY 0.20257 0.23613 -0.26882 0.13550 -0.00586 65 2PZ -0.29280 0.26387 0.00471 -0.02218 0.04177 66 3S -0.00187 0.00270 2.62247 -1.71282 -0.06259 67 3PX -0.34249 -0.35133 -0.61331 0.33758 -0.00908 68 3PY -0.40981 -0.47765 0.41657 -0.35495 -0.03594 69 3PZ 0.59235 -0.53371 -0.04029 -0.01426 0.08765 70 4XX 0.07323 0.06673 -0.04821 -0.00391 -0.01615 71 4YY 0.00223 -0.02690 -0.01850 -0.00502 -0.01846 72 4ZZ -0.07539 -0.03996 0.04710 0.02176 0.03509 73 4XY 0.05147 0.04098 0.03274 -0.05580 -0.02122 74 4XZ -0.01360 -0.00642 0.00748 0.01767 -0.02113 75 4YZ 0.07553 -0.09832 0.02067 0.02922 -0.04856 76 10 H 1S 0.08240 -0.38051 0.40388 -0.08451 -0.10617 77 2S -0.22446 1.03687 -1.12757 0.51080 0.14891 78 3PX 0.01005 -0.01004 0.01619 -0.00139 -0.01564 79 3PY 0.01453 -0.02246 0.02782 -0.02674 -0.00868 80 3PZ -0.00065 -0.03840 0.05322 -0.01712 0.00093 81 11 H 1S -0.37066 0.11892 0.33211 -0.20461 0.17144 82 2S 1.01134 -0.32478 -1.03751 0.66166 -0.20127 83 3PX -0.00600 0.01061 0.00432 -0.01286 0.01427 84 3PY -0.01299 0.01562 0.01555 -0.02497 -0.00377 85 3PZ 0.04225 -0.00710 -0.05557 0.02725 -0.01014 86 12 H 1S 0.28835 0.26145 0.23455 -0.34462 -0.08836 87 2S -0.78558 -0.71412 -0.91424 0.83864 0.12580 88 3PX -0.02421 -0.02127 -0.04224 0.02501 0.00058 89 3PY -0.02566 -0.02132 -0.02979 0.03831 0.01069 90 3PZ -0.00670 0.01409 0.00060 -0.01123 0.01398 91 13 C 1S 0.00000 -0.00003 -0.01291 -0.00895 -0.00722 92 2S 0.00110 -0.00135 0.84194 0.58438 0.47095 93 2PX -0.14719 -0.15370 0.29032 0.23016 0.17666 94 2PY 0.27107 0.19389 0.21643 0.10393 0.10603 95 2PZ 0.24493 -0.30614 -0.04284 -0.03643 0.02332 96 3S -0.00209 0.00376 -2.33872 -1.62324 -1.30833 97 3PX 0.29760 0.31080 -0.58818 -0.34878 -0.29931 98 3PY -0.54901 -0.39252 -0.30543 -0.30808 -0.20217 99 3PZ -0.49611 0.61997 0.03091 0.00704 0.11521 100 4XX 0.06417 0.05961 0.05241 0.00211 0.01609 101 4YY -0.01723 0.01279 0.02154 -0.01530 -0.01300 102 4ZZ -0.04685 -0.07253 -0.05645 0.02535 0.00670 103 4XY -0.06182 -0.04788 0.01784 0.05569 0.02850 104 4XZ -0.01002 0.01143 -0.01156 -0.01294 0.01627 105 4YZ -0.08681 0.08639 0.00521 0.02744 -0.05627 106 14 H 1S 0.08229 -0.38005 -0.38039 -0.19185 -0.00752 107 2S -0.22413 1.03564 1.03151 0.62472 0.31821 108 3PX -0.00858 0.00822 0.01318 0.01173 -0.01030 109 3PY 0.01515 -0.01516 -0.01396 -0.02566 -0.00984 110 3PZ -0.00234 0.04212 0.05388 0.02449 0.01822 111 15 H 1S -0.37032 0.11820 -0.30853 -0.07157 -0.28500 112 2S 1.01102 -0.32361 0.94029 0.47323 0.66785 113 3PX 0.00436 -0.00897 0.00168 -0.00257 0.01762 114 3PY -0.02162 0.01757 -0.02174 -0.02578 -0.02295 115 3PZ -0.03873 0.00372 -0.04818 -0.01523 -0.02572 116 16 H 1S 0.28771 0.26161 -0.17654 -0.33722 -0.19154 117 2S -0.78470 -0.71430 0.77427 0.80802 0.55004 118 3PX 0.02182 0.01912 -0.03578 -0.02043 -0.01740 119 3PY -0.02587 -0.02551 0.02613 0.03954 0.02571 120 3PZ 0.01180 -0.00928 -0.00512 -0.00967 0.01317 121 17 N 1S -0.00001 0.00002 0.00000 0.00000 0.00000 122 2S 0.00007 -0.00011 0.00000 0.00002 0.00002 123 2PX 0.00016 0.00023 -0.08450 -0.00340 -0.01978 124 2PY 0.00018 0.00018 0.00899 -0.08296 -0.02409 125 2PZ -0.00034 0.00036 -0.01794 -0.02549 0.08107 126 3S 0.00085 -0.00136 0.00005 0.00002 0.00004 127 3PX -0.00043 -0.00078 0.36443 0.01467 0.08526 128 3PY -0.00047 -0.00060 -0.03874 0.35782 0.10384 129 3PZ 0.00116 -0.00099 0.07734 0.10987 -0.34965 130 4XX -0.04716 -0.05554 0.00021 0.01834 0.00805 131 4YY 0.10495 0.09695 -0.00281 -0.00161 0.00298 132 4ZZ -0.05773 -0.04150 0.00260 -0.01672 -0.01103 133 4XY 0.01799 -0.00258 0.02209 -0.00190 0.00597 134 4XZ 0.09617 -0.10759 -0.00238 -0.00182 -0.00032 135 4YZ -0.02360 -0.01129 -0.00567 -0.01078 0.01923 66 67 68 69 70 V V V V V Eigenvalues -- 1.03589 1.03589 1.27497 1.27501 1.27504 1 1 C 1S 0.00003 0.00002 0.06339 0.07869 0.09500 2 2S 0.00044 0.00033 0.82256 1.02113 1.23281 3 2PX 0.06439 -0.04308 -0.15198 0.09397 0.04035 4 2PY 0.03019 0.05029 0.09757 0.16434 -0.00882 5 2PZ -0.03101 -0.04035 0.04881 0.00180 0.18735 6 3S -0.00121 -0.00090 -2.28790 -2.83988 -3.42905 7 3PX 0.02796 -0.01855 0.54269 -0.35459 -0.16181 8 3PY 0.01297 0.02200 -0.47187 -0.74246 -0.14284 9 3PZ -0.01357 -0.01780 -0.31202 -0.17359 -0.88354 10 4XX 0.04081 0.10031 0.02042 0.02803 0.04080 11 4YY -0.16207 -0.24729 0.03775 0.05998 0.01962 12 4ZZ 0.12135 0.14703 0.02748 0.01829 0.06791 13 4XY -0.08364 0.03068 -0.01606 0.01142 0.00297 14 4XZ -0.23358 0.16690 -0.02778 0.01499 0.00805 15 4YZ 0.02686 0.00874 0.00991 0.00966 0.00918 16 2 H 1S 0.07373 -0.00597 0.31736 0.18748 0.37196 17 2S 0.01621 -0.00101 0.42460 0.01648 0.38031 18 3PX -0.03657 -0.04384 0.03282 -0.00420 -0.01825 19 3PY 0.04034 0.06223 -0.05081 -0.01344 0.01149 20 3PZ 0.06743 -0.05885 -0.01862 0.02919 -0.05337 21 3 H 1S -0.04198 -0.06072 0.26000 0.37828 0.25246 22 2S -0.00895 -0.01325 0.28300 0.48832 0.08447 23 3PX 0.07614 -0.05879 0.05484 -0.03363 -0.01179 24 3PY -0.05031 -0.06427 -0.02571 -0.04712 0.01790 25 3PZ -0.01905 -0.02207 -0.01740 -0.02494 -0.00575 26 4 H 1S -0.03148 0.06689 0.11683 0.29598 0.41599 27 2S -0.00675 0.01466 -0.07136 0.28506 0.48879 28 3PX 0.02726 0.05797 0.02831 -0.03174 0.00110 29 3PY 0.04129 0.05433 0.01552 -0.04803 -0.00395 30 3PZ -0.08057 0.03893 0.01350 0.01233 -0.06071 31 5 C 1S -0.00001 -0.00003 0.00652 0.06252 -0.12363 32 2S -0.00011 -0.00036 0.08462 0.81132 -1.60432 33 2PX -0.06102 0.04781 -0.15284 0.09297 0.03986 34 2PY 0.04153 0.05320 0.09192 0.16168 -0.02482 35 2PZ 0.02385 0.03001 0.04196 -0.01290 0.19201 36 3S 0.00030 0.00096 -0.23537 -2.25692 4.46209 37 3PX -0.02674 0.02088 0.55620 -0.33739 -0.14617 38 3PY 0.01785 0.02316 -0.34328 -0.67540 0.26207 39 3PZ 0.01019 0.01292 -0.13658 0.20016 -1.00115 40 4XX 0.04849 0.09514 0.00016 0.01937 -0.04964 41 4YY -0.16376 -0.23223 0.02067 0.05068 -0.04035 42 4ZZ 0.11525 0.13702 -0.01202 0.01440 -0.07703 43 4XY 0.01309 -0.03264 -0.01036 0.00724 0.00318 44 4XZ -0.24178 0.17598 0.02957 -0.01814 -0.00764 45 4YZ 0.06167 0.06480 -0.01034 -0.01826 0.00607 46 6 H 1S 0.07362 -0.00614 -0.11014 0.23124 -0.45685 47 2S 0.01604 -0.00149 -0.30946 0.21641 -0.42738 48 3PX 0.03946 0.04988 0.02195 -0.03348 -0.01353 49 3PY 0.02259 0.06838 0.00848 -0.05017 -0.00610 50 3PZ -0.07379 0.04571 -0.04518 -0.00838 -0.04320 51 7 H 1S -0.04208 -0.06084 0.09086 0.33036 -0.39610 52 2S -0.00903 -0.01336 0.18742 0.46195 -0.27725 53 3PX -0.08028 0.05289 0.05565 -0.03159 -0.01297 54 3PY -0.03833 -0.06369 -0.02623 -0.04249 0.00005 55 3PZ 0.02796 0.03492 0.01241 0.03471 -0.01617 56 8 H 1S -0.03163 0.06675 0.09070 0.12312 -0.50098 57 2S -0.00712 0.01445 0.18750 -0.05073 -0.53634 58 3PX -0.02262 -0.05309 0.03775 -0.00531 -0.00351 59 3PY 0.05877 0.05054 -0.05089 -0.02010 0.00632 60 3PZ 0.07053 -0.04950 -0.00072 -0.03300 -0.05320 61 9 C 1S 0.00000 -0.00001 -0.13279 -0.01780 0.03585 62 2S -0.00006 -0.00014 -1.72318 -0.23102 0.46525 63 2PX -0.02471 -0.04080 -0.16628 0.09143 0.04366 64 2PY -0.02828 -0.05427 0.10239 0.15914 -0.01960 65 2PZ 0.06787 -0.03748 0.04245 -0.00617 0.17828 66 3S 0.00019 0.00039 4.79277 0.64253 -1.29392 67 3PX -0.01085 -0.01767 0.89970 -0.29307 -0.23817 68 3PY -0.01246 -0.02361 -0.60201 -0.60968 0.13345 69 3PZ 0.02943 -0.01649 -0.14271 0.02370 -0.65176 70 4XX 0.09302 0.16736 -0.07121 0.01997 0.01892 71 4YY -0.15669 -0.24830 -0.05704 -0.04228 0.01528 72 4ZZ 0.06367 0.08091 -0.05113 -0.00175 0.01423 73 4XY -0.01711 0.02088 0.01505 0.00819 -0.00189 74 4XZ -0.24149 0.16170 0.00757 0.00110 0.03210 75 4YZ 0.08538 -0.00411 -0.00442 0.00291 -0.01764 76 10 H 1S -0.03161 0.06679 -0.46515 0.00968 0.24061 77 2S -0.00679 0.01459 -0.39571 0.12484 0.39161 78 3PX -0.07628 0.04566 0.03030 -0.04853 -0.02727 79 3PY -0.04358 -0.04945 -0.00796 -0.02813 0.03904 80 3PZ 0.03501 0.05738 -0.00974 0.01885 -0.03959 81 11 H 1S 0.07365 -0.00609 -0.52349 -0.00698 0.01628 82 2S 0.01601 -0.00147 -0.54030 0.08436 -0.16338 83 3PX 0.06664 -0.05857 0.04087 -0.04712 0.01295 84 3PY -0.03886 -0.06706 -0.02663 -0.03667 -0.03247 85 3PZ -0.03952 -0.03644 -0.00798 -0.01405 -0.03145 86 12 H 1S -0.04207 -0.06079 -0.46559 -0.19765 0.13576 87 2S -0.00932 -0.01327 -0.39698 -0.38788 0.13162 88 3PX -0.01604 -0.02946 0.02274 0.02237 -0.01001 89 3PY 0.05306 0.06015 -0.01809 -0.05205 0.00174 90 3PZ 0.07498 -0.05989 -0.01553 -0.00048 -0.06324 91 13 C 1S -0.00002 0.00002 0.06287 -0.12340 -0.00722 92 2S -0.00032 0.00023 0.81592 -1.60142 -0.09379 93 2PX 0.02142 0.03597 -0.15957 0.10674 0.04075 94 2PY -0.04332 -0.04922 0.08765 0.16619 -0.01662 95 2PZ -0.06058 0.04798 0.04401 -0.00707 0.17799 96 3S 0.00087 -0.00062 -2.26930 4.45402 0.26114 97 3PX 0.00927 0.01578 0.72928 -0.68062 -0.16575 98 3PY -0.01898 -0.02150 -0.22439 -0.78985 0.04977 99 3PZ -0.02664 0.02056 -0.17526 0.05467 -0.64570 100 4XX 0.08961 0.16322 0.05624 -0.05264 -0.01287 101 4YY -0.16984 -0.23220 -0.00069 -0.06940 0.00240 102 4ZZ 0.08017 0.06903 0.02940 -0.04468 0.00072 103 4XY -0.05908 -0.03124 -0.00509 -0.01921 -0.00134 104 4XZ -0.24155 0.17019 -0.00857 0.00020 -0.03336 105 4YZ -0.00743 0.06237 -0.00008 0.00252 -0.01492 106 14 H 1S -0.03167 0.06687 0.25750 -0.42865 -0.15572 107 2S -0.00715 0.01450 0.27952 -0.35909 -0.34426 108 3PX 0.07160 -0.05057 0.04904 -0.00837 -0.03864 109 3PY -0.05650 -0.05543 -0.03236 -0.03590 -0.02893 110 3PZ -0.02505 -0.04683 -0.02122 -0.00846 -0.02703 111 15 H 1S 0.07361 -0.00599 0.31625 -0.41190 0.06848 112 2S 0.01609 -0.00102 0.42514 -0.31729 0.21042 113 3PX -0.06951 0.05258 0.06297 -0.00384 0.00740 114 3PY -0.02404 -0.06355 -0.01208 -0.02888 0.03770 115 3PZ 0.04588 0.04947 0.00274 0.00992 -0.04353 116 16 H 1S -0.04215 -0.06071 0.11483 -0.51092 0.00806 117 2S -0.00933 -0.01325 -0.07349 -0.56237 0.06125 118 3PX 0.02014 0.03538 -0.00753 -0.03699 0.00234 119 3PY 0.03551 0.06783 -0.03182 -0.04085 0.00486 120 3PZ -0.08386 0.04707 -0.01298 0.00085 -0.06405 121 17 N 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 122 2S 0.00000 0.00000 0.00002 -0.00007 0.00004 123 2PX -0.00003 0.00002 -0.02860 0.01746 0.00752 124 2PY -0.00003 0.00002 0.01724 0.02955 -0.00306 125 2PZ -0.00002 -0.00005 0.00804 -0.00124 0.03338 126 3S -0.00003 0.00005 -0.00009 0.00024 -0.00014 127 3PX -0.00002 0.00006 1.04345 -0.63717 -0.27273 128 3PY -0.00008 -0.00003 -0.62808 -1.07773 0.11496 129 3PZ -0.00010 -0.00009 -0.29322 0.04105 -1.21725 130 4XX -0.10676 -0.20667 -0.02095 -0.05457 0.00987 131 4YY 0.25623 0.37715 -0.00202 0.00390 0.01204 132 4ZZ -0.14947 -0.17049 0.02299 0.05064 -0.02188 133 4XY 0.05768 0.00481 0.06086 -0.02822 -0.01081 134 4XZ 0.37652 -0.26503 -0.00317 0.00747 0.00324 135 4YZ -0.06545 -0.05185 0.01808 0.01154 0.06390 71 72 73 74 75 V V V V V Eigenvalues -- 1.30281 1.30282 1.30282 1.58826 1.61882 1 1 C 1S -0.00013 -0.00008 0.00017 0.04716 0.00006 2 2S -0.00167 -0.00115 0.00220 0.11299 0.05845 3 2PX -0.11862 0.04913 -0.11154 -0.01998 -0.01246 4 2PY 0.07437 -0.05069 -0.09172 -0.22967 -0.00035 5 2PZ -0.05578 0.04010 0.08834 -0.26482 0.03800 6 3S 0.00459 0.00312 -0.00594 -1.98686 -0.12292 7 3PX 0.47044 -0.19495 0.44231 -0.03169 0.00083 8 3PY -0.29481 0.20118 0.36367 -0.36355 -0.04650 9 3PZ 0.22149 -0.15897 -0.35058 -0.41904 -0.06733 10 4XX 0.10641 -0.06810 -0.09632 0.02243 0.05887 11 4YY -0.23365 0.16203 0.31609 0.00382 -0.12113 12 4ZZ 0.12709 -0.09403 -0.21955 -0.00226 0.05673 13 4XY 0.06738 -0.02339 0.10126 -0.00186 -0.03193 14 4XZ 0.29569 -0.12492 0.26105 -0.00221 -0.06126 15 4YZ 0.00107 -0.00570 -0.04194 -0.02480 -0.03727 16 2 H 1S 0.02411 -0.00514 0.06752 0.15673 -0.00179 17 2S 0.10603 -0.02142 0.28940 0.19184 0.01163 18 3PX -0.00465 0.00669 0.07732 -0.01476 -0.03054 19 3PY 0.00372 -0.00876 -0.11583 -0.01182 0.11646 20 3PZ -0.09944 0.02653 -0.16688 -0.00150 0.11388 21 3 H 1S 0.03763 -0.02707 -0.05335 0.15680 -0.01931 22 2S 0.16409 -0.11587 -0.23313 0.19194 0.01488 23 3PX -0.05079 0.03348 -0.03413 -0.00034 0.01957 24 3PY -0.10906 0.07678 0.16066 0.00586 -0.11965 25 3PZ -0.05031 0.03547 0.07512 -0.01810 -0.08145 26 4 H 1S -0.06313 0.03131 -0.01227 0.15679 -0.01073 27 2S -0.27144 0.13627 -0.05471 0.19186 0.01335 28 3PX 0.08286 -0.05142 -0.01720 0.01343 0.02917 29 3PY 0.08814 -0.05623 -0.02381 -0.01321 0.05031 30 3PZ 0.16277 -0.07125 0.07132 -0.00257 -0.02136 31 5 C 1S 0.00014 -0.00004 0.00010 0.04715 -0.00033 32 2S 0.00187 -0.00046 0.00131 0.11284 -0.42493 33 2PX -0.03977 -0.15393 0.06074 0.00133 -0.01327 34 2PY -0.07703 0.06296 0.10987 -0.17335 -0.10388 35 2PZ -0.04376 0.03647 0.06190 0.30539 0.17416 36 3S -0.00520 0.00125 -0.00343 -1.98649 0.88777 37 3PX 0.15777 0.61050 -0.24095 0.00201 0.00292 38 3PY 0.30532 -0.24969 -0.43578 -0.27427 0.29245 39 3PZ 0.17387 -0.14471 -0.24549 0.48306 -0.51162 40 4XX -0.08708 0.03883 0.12472 0.02252 -0.17994 41 4YY 0.21750 -0.15631 -0.30975 0.01181 -0.06291 42 4ZZ -0.13024 0.11743 0.18515 -0.01035 0.28313 43 4XY 0.02268 0.02432 -0.03331 0.00007 -0.01055 44 4XZ -0.09252 -0.39480 0.14277 -0.00012 0.06488 45 4YZ -0.06213 0.06513 0.08796 0.02157 -0.29879 46 6 H 1S 0.00702 -0.07079 -0.00762 0.15675 0.07459 47 2S 0.02868 -0.30552 -0.03349 0.19188 -0.09542 48 3PX -0.03232 0.07183 0.03586 0.01364 0.02544 49 3PY -0.03877 0.05160 0.04267 -0.01261 -0.06570 50 3PZ 0.00013 -0.21090 -0.00196 0.00401 0.13903 51 7 H 1S -0.03756 0.02646 0.05472 0.15680 0.07594 52 2S -0.16398 0.11504 0.23492 0.19184 -0.09579 53 3PX -0.00358 -0.06445 0.02322 0.00105 0.02977 54 3PY 0.09924 -0.06641 -0.14241 0.00927 -0.04791 55 3PZ -0.07267 0.05323 0.10309 0.01658 0.12095 56 8 H 1S 0.03207 0.04393 -0.04602 0.15677 0.08264 57 2S 0.13685 0.19016 -0.20043 0.19182 -0.09673 58 3PX 0.04504 0.02828 -0.07293 -0.01457 -0.03835 59 3PY -0.04265 0.00032 0.07415 -0.01118 -0.02679 60 3PZ 0.08278 0.14926 -0.11546 0.00500 -0.00282 61 9 C 1S 0.00002 -0.00003 -0.00036 0.04716 -0.00001 62 2S 0.00023 -0.00041 -0.00457 0.11300 -0.00703 63 2PX 0.08589 0.05170 0.02950 -0.27688 -0.01619 64 2PY 0.11435 0.05885 0.03883 0.21566 -0.01433 65 2PZ 0.08105 -0.14944 0.00201 -0.01097 0.01965 66 3S -0.00061 0.00116 0.01265 -1.98702 0.01465 67 3PX -0.34068 -0.20506 -0.11633 -0.43827 0.01284 68 3PY -0.45351 -0.23355 -0.15453 0.34117 0.00032 69 3PZ -0.32157 0.59274 -0.00791 -0.01741 -0.00643 70 4XX -0.22857 -0.12560 -0.07810 -0.00462 -0.06077 71 4YY 0.34215 0.21634 0.12023 0.00618 0.09932 72 4ZZ -0.11355 -0.09079 -0.04256 0.02244 -0.03788 73 4XY -0.02755 0.02659 -0.00376 0.02439 -0.00327 74 4XZ -0.22948 0.34963 -0.01511 -0.00126 0.07864 75 4YZ 0.00423 -0.11855 -0.01460 0.00092 -0.03675 76 10 H 1S 0.06260 -0.03186 0.01131 0.15683 0.00204 77 2S 0.27066 -0.13717 0.05349 0.19194 -0.00176 78 3PX -0.16111 0.11831 -0.02239 -0.00220 0.04768 79 3PY 0.08993 -0.00039 0.03017 0.01385 0.02739 80 3PZ -0.08741 0.00236 -0.02885 0.01286 -0.02979 81 11 H 1S -0.00624 0.07046 0.00628 0.15675 -0.00791 82 2S -0.02750 0.30509 0.03183 0.19194 0.00015 83 3PX 0.05454 -0.18721 -0.01551 -0.00326 -0.12414 84 3PY 0.04027 0.10333 0.01726 0.01098 0.10571 85 3PZ 0.02073 0.08057 0.01218 -0.01516 0.03570 86 12 H 1S -0.05615 -0.03894 -0.02160 0.15674 0.00971 87 2S -0.24299 -0.16822 -0.08864 0.19186 -0.00315 88 3PX 0.08671 0.05701 0.03125 -0.01768 0.08799 89 3PY -0.15662 -0.11649 -0.05657 -0.00679 -0.11158 90 3PZ 0.04804 -0.04839 0.01617 0.00137 -0.02833 91 13 C 1S -0.00003 0.00015 0.00009 0.04717 0.00026 92 2S -0.00051 0.00203 0.00118 0.11297 0.37348 93 2PX 0.07264 0.05246 0.01984 0.29564 -0.14559 94 2PY -0.11173 -0.07166 -0.05556 0.18737 -0.09959 95 2PZ 0.01762 0.07280 -0.15207 -0.02955 0.03281 96 3S 0.00132 -0.00565 -0.00313 -1.98736 -0.77895 97 3PX -0.28812 -0.20771 -0.07864 0.46770 0.43399 98 3PY 0.44318 0.28442 0.22046 0.29637 0.27796 99 3PZ -0.06989 -0.28876 0.60322 -0.04675 -0.04988 100 4XX 0.20922 0.15499 0.04959 -0.00832 -0.23981 101 4YY -0.32584 -0.22226 -0.12663 0.01016 0.04366 102 4ZZ 0.11659 0.06747 0.07715 0.02215 0.16071 103 4XY -0.06257 -0.02759 -0.06389 -0.02252 -0.27987 104 4XZ 0.02657 0.17023 -0.38865 0.00349 -0.03387 105 4YZ 0.05676 0.05911 -0.03146 0.00223 0.00952 106 14 H 1S -0.03152 -0.04335 0.04697 0.15685 -0.07524 107 2S -0.13616 -0.18935 0.20170 0.19192 0.08566 108 3PX -0.07365 -0.11521 0.15686 0.00344 0.03868 109 3PY -0.06576 -0.06963 0.01341 0.01069 -0.00575 110 3PZ -0.04644 -0.05218 0.02081 -0.01538 0.03816 111 15 H 1S -0.02493 0.00549 -0.06620 0.15682 -0.06448 112 2S -0.10715 0.02189 -0.28772 0.19200 0.08337 113 3PX -0.04284 0.03269 -0.19491 0.00430 -0.14287 114 3PY -0.05913 -0.02167 -0.04915 0.01350 -0.06564 115 3PZ 0.06298 0.01462 0.08032 0.01268 -0.01113 116 16 H 1S 0.05610 0.03951 0.02021 0.15681 -0.06561 117 2S 0.24280 0.16915 0.08691 0.19193 0.08364 118 3PX 0.09968 0.07046 0.03366 0.01702 -0.11789 119 3PY 0.15070 0.10795 0.04840 -0.00848 -0.06105 120 3PZ -0.02048 0.02075 -0.06599 0.00026 -0.02558 121 17 N 1S 0.00000 0.00000 0.00001 -0.15030 0.00001 122 2S -0.00002 -0.00004 0.00016 -2.38194 0.00017 123 2PX 0.00000 -0.00003 -0.00007 -0.00010 0.09226 124 2PY -0.00001 -0.00002 0.00005 -0.00010 0.10732 125 2PZ -0.00004 0.00000 0.00001 -0.00001 -0.12976 126 3S 0.00006 0.00011 -0.00045 7.08203 -0.00046 127 3PX -0.00017 0.00110 0.00223 0.00033 0.20839 128 3PY 0.00005 0.00085 -0.00209 0.00039 0.24261 129 3PZ 0.00145 0.00010 -0.00031 -0.00012 -0.29641 130 4XX 0.00000 0.00003 -0.00010 -0.22783 -0.31801 131 4YY -0.00005 0.00002 0.00001 -0.22785 -0.03125 132 4ZZ 0.00003 -0.00007 0.00015 -0.22779 0.34930 133 4XY -0.00003 0.00005 0.00020 0.00007 -0.24572 134 4XZ -0.00004 -0.00002 -0.00003 -0.00013 0.03675 135 4YZ -0.00010 -0.00004 0.00002 -0.00005 -0.27453 76 77 78 79 80 V V V V V Eigenvalues -- 1.61882 1.61883 1.63905 1.63905 1.69279 1 1 C 1S -0.00035 -0.00011 0.00000 0.00002 -0.01090 2 2S -0.46478 -0.15223 0.00041 0.00094 0.12603 3 2PX -0.00636 -0.02865 -0.03017 0.03343 0.02835 4 2PY -0.15082 -0.03710 0.02655 0.02187 0.18080 5 2PZ -0.16282 -0.06199 -0.02041 -0.02091 0.14094 6 3S 0.97046 0.31782 -0.00036 -0.00149 0.77025 7 3PX 0.03433 0.02093 -0.07833 0.08650 0.19187 8 3PY 0.42358 0.13419 0.06853 0.05547 0.47345 9 3PZ 0.48457 0.16182 -0.05397 -0.05586 -0.26140 10 4XX -0.19331 -0.09480 -0.12299 -0.11764 -0.18067 11 4YY 0.04518 0.08303 0.08496 0.09420 0.25314 12 4ZZ 0.19220 0.02620 0.03798 0.02336 -0.10747 13 4XY 0.03545 -0.02193 0.09643 -0.08266 -0.00687 14 4XZ 0.06112 -0.09647 -0.10363 0.11579 0.09346 15 4YZ 0.38165 0.12800 -0.06595 -0.06683 -0.18945 16 2 H 1S 0.08453 0.03328 -0.04629 0.19985 0.09421 17 2S -0.10497 -0.03545 0.02309 -0.09935 0.01769 18 3PX -0.03922 0.00042 0.01049 0.01741 0.04620 19 3PY -0.07334 -0.00462 0.01309 -0.14331 -0.10108 20 3PZ -0.09067 0.07921 0.05839 -0.17959 -0.04837 21 3 H 1S 0.08244 0.03215 -0.15015 -0.14012 -0.23075 22 2S -0.10427 -0.03513 0.07456 0.06977 -0.22359 23 3PX -0.02127 0.05331 0.03004 -0.01185 -0.02190 24 3PY -0.08240 0.04163 0.12848 0.12223 0.08889 25 3PZ -0.12544 0.01052 0.11316 0.10719 0.12885 26 4 H 1S 0.08829 0.01812 0.19630 -0.05983 -0.01033 27 2S -0.10553 -0.03252 -0.09756 0.02995 -0.05978 28 3PX 0.03521 -0.03193 -0.04330 -0.00252 -0.06839 29 3PY -0.04745 -0.11736 -0.13908 0.02330 -0.06240 30 3PZ -0.03083 -0.16084 -0.17327 0.07070 0.03517 31 5 C 1S 0.00002 0.00019 -0.00001 0.00000 0.01728 32 2S 0.03998 0.24592 -0.00096 -0.00025 -0.20058 33 2PX 0.00458 -0.02545 0.03264 -0.03108 0.01511 34 2PY -0.01530 0.05537 0.02688 0.02827 -0.19256 35 2PZ -0.03082 -0.10341 0.01561 0.01637 0.30350 36 3S -0.08286 -0.51349 0.00173 0.00025 -1.22066 37 3PX -0.00167 0.01023 0.08508 -0.08093 0.16519 38 3PY -0.01832 -0.16739 0.07083 0.07348 -0.27889 39 3PZ 0.05336 0.29712 0.03865 0.04181 0.06561 40 4XX 0.05888 0.12186 -0.13836 -0.10116 0.01531 41 4YY -0.11649 0.00653 0.12163 0.09556 -0.11041 42 4ZZ 0.05381 -0.15171 0.01682 0.00563 0.15071 43 4XY -0.00402 -0.01458 -0.08985 0.12648 -0.05639 44 4XZ -0.02560 0.11096 -0.07902 0.09962 -0.09387 45 4YZ 0.06995 0.17684 0.05584 0.03702 -0.11588 46 6 H 1S -0.00030 -0.05156 -0.04636 0.19999 -0.00885 47 2S 0.00758 0.05669 0.02280 -0.09945 0.07619 48 3PX 0.04268 -0.01523 -0.00978 -0.02874 0.03720 49 3PY 0.08327 0.01430 0.00190 -0.10268 0.01797 50 3PZ -0.09853 0.07599 -0.05957 0.20434 -0.04585 51 7 H 1S -0.01745 -0.04674 -0.14993 -0.13996 0.14621 52 2S 0.01091 0.05592 0.07445 0.06970 0.19098 53 3PX -0.01472 0.04938 -0.01916 0.02199 -0.02822 54 3PY -0.11207 -0.00576 0.10572 0.09694 -0.00638 55 3PZ 0.11992 -0.03845 -0.13662 -0.12913 0.08007 56 8 H 1S -0.00451 -0.03676 0.19644 -0.05992 0.09562 57 2S 0.00839 0.05392 -0.09771 0.02968 0.15382 58 3PX -0.03332 -0.00658 0.03192 0.00397 -0.04984 59 3PY 0.07057 0.07815 -0.10539 0.00829 0.00591 60 3PZ -0.02955 -0.18354 0.19789 -0.07362 0.04156 61 9 C 1S 0.00023 -0.00029 -0.00001 0.00001 0.00074 62 2S 0.30081 -0.39001 -0.00017 0.00009 -0.00838 63 2PX 0.10388 -0.15376 -0.02142 -0.01767 -0.00021 64 2PY -0.10099 0.10478 -0.02880 -0.02084 0.02169 65 2PZ -0.01218 -0.01902 -0.02728 0.03587 -0.05552 66 3S -0.62809 0.81399 0.00038 -0.00048 -0.05220 67 3PX -0.32573 0.42871 -0.05524 -0.04633 0.13426 68 3PY 0.26058 -0.32881 -0.07489 -0.05441 0.15270 69 3PZ -0.00676 0.02183 -0.07125 0.09294 -0.65746 70 4XX -0.18115 0.13952 0.01935 0.03103 0.01341 71 4YY 0.03744 0.08610 0.08103 0.10675 -0.15865 72 4ZZ 0.11518 -0.18862 -0.10037 -0.13778 0.14759 73 4XY 0.23286 -0.32146 0.04940 0.07305 -0.08426 74 4XZ -0.09060 -0.04580 -0.11299 0.09557 -0.34243 75 4YZ 0.02258 -0.00173 -0.11702 0.06995 -0.07684 76 10 H 1S -0.06305 0.06517 0.19639 -0.05974 0.14521 77 2S 0.06941 -0.08679 -0.09761 0.02988 0.11134 78 3PX -0.06626 -0.15154 -0.18266 0.07153 -0.13720 79 3PY 0.02226 0.12299 0.12850 -0.02006 0.00842 80 3PZ -0.04502 -0.00712 -0.03677 -0.00660 0.05092 81 11 H 1S -0.05169 0.07421 -0.04645 0.19996 -0.23022 82 2S 0.06728 -0.08857 0.02295 -0.09935 -0.16721 83 3PX 0.11771 -0.00912 0.05916 -0.18499 0.15299 84 3PY -0.04514 0.06308 -0.00944 0.13546 -0.09918 85 3PZ 0.02846 -0.01854 0.00680 0.02391 0.00655 86 12 H 1S -0.05044 0.07483 -0.14993 -0.14023 0.09493 87 2S 0.06703 -0.08867 0.07456 0.06962 0.07385 88 3PX 0.12266 -0.04362 0.12152 0.11191 -0.05286 89 3PY -0.09010 -0.01005 -0.12161 -0.11734 0.05539 90 3PZ 0.04187 0.03221 0.02747 -0.01410 0.10672 91 13 C 1S 0.00011 0.00024 0.00000 0.00000 -0.00711 92 2S 0.12402 0.29637 0.00070 -0.00072 0.08290 93 2PX -0.03882 -0.12922 0.01857 0.01574 -0.12936 94 2PY -0.05130 -0.06153 -0.02488 -0.02883 -0.07962 95 2PZ -0.01177 -0.00359 0.03272 -0.03086 -0.04070 96 3S -0.25954 -0.61944 -0.00084 0.00055 0.50188 97 3PX 0.14094 0.34971 0.04964 0.03950 -0.12542 98 3PY 0.09875 0.21406 -0.06374 -0.07607 -0.05130 99 3PZ -0.00828 -0.02905 0.08465 -0.08029 -0.62765 100 4XX -0.12695 -0.11286 0.01004 0.02192 -0.01258 101 4YY 0.09975 -0.06516 0.12375 0.08135 -0.06241 102 4ZZ 0.01545 0.14992 -0.13387 -0.10319 0.05206 103 4XY -0.06322 -0.23225 -0.06100 -0.04560 -0.01633 104 4XZ 0.09487 0.09954 -0.09287 0.09803 0.34740 105 4YZ 0.00814 0.04555 0.07526 -0.12941 -0.13157 106 14 H 1S -0.02064 -0.04667 0.19619 -0.05981 -0.23069 107 2S 0.02769 0.06562 -0.09756 0.02972 -0.20495 108 3PX -0.07461 -0.16093 0.19413 -0.07258 -0.15462 109 3PY 0.01227 -0.11563 0.11594 -0.01147 -0.05531 110 3PZ 0.03105 0.00035 0.01224 0.00979 0.04287 111 15 H 1S -0.03183 -0.05505 -0.04636 0.20014 0.14485 112 2S 0.02975 0.06706 0.02311 -0.09937 0.07348 113 3PX 0.11020 -0.01203 -0.06033 0.19629 0.14505 114 3PY 0.06131 -0.06901 -0.00542 0.11059 0.01728 115 3PZ -0.05660 0.01103 -0.00524 -0.04860 0.01038 116 16 H 1S -0.01539 -0.06072 -0.15007 -0.14006 -0.01008 117 2S 0.02673 0.06824 0.07467 0.06952 -0.04162 118 3PX -0.11976 0.01272 -0.13237 -0.12204 0.00419 119 3PY -0.09682 0.06000 -0.11288 -0.10161 0.02759 120 3PZ 0.05158 0.02327 -0.00399 0.03603 0.10728 121 17 N 1S 0.00000 -0.00002 0.00002 -0.00002 -0.00002 122 2S 0.00001 -0.00035 0.00028 -0.00035 -0.00024 123 2PX -0.03119 0.16552 0.00026 -0.00030 0.13838 124 2PY 0.15627 -0.03034 0.00014 -0.00036 0.11180 125 2PZ 0.10704 0.09239 -0.00040 -0.00029 -0.56022 126 3S 0.00002 0.00103 -0.00083 0.00106 0.00075 127 3PX -0.07009 0.37644 -0.00009 0.00022 -0.53672 128 3PY 0.35599 -0.06811 0.00008 0.00048 -0.43320 129 3PZ 0.24218 0.20971 0.00006 0.00007 2.17393 130 4XX -0.33435 0.04030 -0.27149 -0.19443 -0.03737 131 4YY 0.04989 0.08352 0.48197 0.44248 -0.01801 132 4ZZ 0.28444 -0.12394 -0.21041 -0.24815 0.05531 133 4XY 0.15172 -0.44566 -0.00566 0.08328 -0.03723 134 4XZ 0.03013 0.05169 -0.45498 0.47919 0.00120 135 4YZ 0.36392 0.26312 -0.06056 -0.10435 -0.11625 81 82 83 84 85 V V V V V Eigenvalues -- 1.69279 1.69281 1.82238 1.82238 1.82238 1 1 C 1S -0.01155 -0.00998 0.00000 0.00000 0.00000 2 2S 0.13409 0.11585 -0.00009 0.00008 0.00018 3 2PX 0.04080 -0.03661 -0.02072 -0.05993 0.02413 4 2PY 0.12843 0.13261 0.03050 0.00861 0.04048 5 2PZ 0.20368 0.16251 -0.02495 -0.00289 -0.03683 6 3S 0.81561 0.70416 0.00008 -0.00007 -0.00007 7 3PX 0.33156 -0.57115 0.11014 0.31836 -0.12806 8 3PY -0.25508 0.03886 -0.16224 -0.04563 -0.21484 9 3PZ 0.36923 0.15874 0.13248 0.01548 0.19609 10 4XX 0.22305 0.05743 0.08536 0.00515 0.13107 11 4YY -0.24598 -0.07442 -0.00463 0.01267 -0.01950 12 4ZZ -0.01425 -0.01514 -0.08070 -0.01784 -0.11163 13 4XY -0.07576 0.07508 -0.06384 -0.16940 0.05970 14 4XZ 0.17855 -0.33249 0.01405 0.04833 -0.02375 15 4YZ -0.01326 -0.04648 0.05945 0.01400 0.08111 16 2 H 1S -0.02710 -0.23031 -0.00246 0.12318 -0.12127 17 2S -0.07528 -0.21827 -0.00148 0.06907 -0.06812 18 3PX -0.02557 0.04087 -0.18495 0.01609 0.14673 19 3PY 0.06641 0.08214 0.26092 -0.13124 -0.09820 20 3PZ -0.06446 0.13255 -0.21247 0.12107 0.06587 21 3 H 1S 0.09494 -0.01601 0.09933 0.01877 0.14026 22 2S 0.01509 -0.05965 0.05581 0.01067 0.07875 23 3PX -0.06341 0.09869 0.31565 -0.26415 -0.18558 24 3PY -0.08287 -0.02754 0.03195 0.02212 0.07657 25 3PZ -0.05873 0.00105 -0.04492 0.00197 -0.04297 26 4 H 1S -0.22356 0.11181 -0.09682 -0.14198 -0.01892 27 2S -0.22107 0.03512 -0.05440 -0.07969 -0.01051 28 3PX 0.01011 0.00676 -0.21009 0.01847 0.13103 29 3PY 0.12655 -0.02424 -0.17611 0.14185 0.17639 30 3PZ 0.08429 -0.12721 0.16206 -0.13406 -0.16420 31 5 C 1S -0.00718 0.00115 0.00000 0.00000 0.00000 32 2S 0.08292 -0.01402 0.00017 0.00012 -0.00003 33 2PX 0.02449 -0.04999 -0.04347 0.04849 0.01937 34 2PY 0.03263 -0.03677 -0.03186 -0.00882 -0.04899 35 2PZ -0.15282 0.00732 -0.01795 -0.00528 -0.02785 36 3S 0.50732 -0.08101 -0.00016 -0.00011 -0.00003 37 3PX 0.29869 -0.59805 0.23105 -0.25770 -0.10286 38 3PY -0.44776 -0.30178 0.16937 0.04699 0.26015 39 3PZ -0.34904 -0.15420 0.09509 0.02786 0.14804 40 4XX 0.23222 0.17992 -0.10006 -0.00410 -0.12010 41 4YY -0.29558 -0.22137 0.04203 -0.00616 0.03917 42 4ZZ 0.04032 0.04525 0.05799 0.01022 0.08095 43 4XY -0.11433 0.12442 -0.11071 0.14405 0.07867 44 4XZ -0.18037 0.29762 -0.00066 0.01309 0.01778 45 4YZ 0.03953 -0.04089 0.07325 0.00800 0.09482 46 6 H 1S -0.22335 0.11226 -0.04126 0.11740 0.12002 47 2S -0.19998 0.08888 -0.02305 0.06598 0.06736 48 3PX 0.01972 0.05877 -0.18648 -0.09971 0.15636 49 3PY 0.12093 0.03478 -0.20903 -0.23865 0.09751 50 3PZ -0.11230 0.11723 -0.11539 -0.14188 0.04761 51 7 H 1S 0.15356 0.13289 -0.09930 -0.01893 -0.14025 52 2S 0.07941 0.10392 -0.05578 -0.01051 -0.07866 53 3PX -0.05776 0.10001 0.19796 0.35553 -0.19549 54 3PY -0.07996 -0.05488 -0.06348 -0.02781 -0.06625 55 3PZ 0.11279 0.08471 -0.03104 -0.01618 -0.02842 56 8 H 1S -0.02694 -0.22948 0.14063 -0.09851 0.02031 57 2S -0.05438 -0.16484 0.07896 -0.05539 0.01128 58 3PX -0.03678 -0.00923 -0.17801 -0.07033 0.11318 59 3PY 0.09267 0.09199 0.15052 0.23248 -0.21889 60 3PZ 0.04852 -0.15719 0.07799 0.13795 -0.12596 61 9 C 1S 0.01673 -0.00844 0.00000 -0.00001 0.00001 62 2S -0.19397 0.09776 0.00005 -0.00003 0.00004 63 2PX -0.28943 0.10842 0.03375 0.00813 -0.02328 64 2PY 0.19327 -0.14648 0.04374 0.01331 -0.02799 65 2PZ -0.01657 -0.01068 0.00711 0.05756 0.03530 66 3S -1.18180 0.59571 -0.00030 0.00026 -0.00036 67 3PX -0.33376 -0.27889 -0.17951 -0.04307 0.12329 68 3PY -0.12424 -0.52313 -0.23227 -0.07099 0.14889 69 3PZ -0.07431 -0.18987 -0.03769 -0.30583 -0.18770 70 4XX 0.04328 -0.11867 0.10248 0.01580 -0.07680 71 4YY 0.18036 0.27503 0.01357 -0.02478 -0.02950 72 4ZZ -0.16981 -0.18349 -0.11606 0.00898 0.10631 73 4XY -0.08712 0.13207 0.08276 0.00513 -0.06755 74 4XZ -0.05604 -0.15690 -0.02620 -0.04113 -0.00708 75 4YZ -0.05491 -0.10336 -0.05484 -0.16793 -0.07366 76 10 H 1S 0.15472 0.13242 0.09680 0.14198 0.01891 77 2S 0.19485 0.05774 0.05437 0.07968 0.01067 78 3PX -0.03473 -0.07216 -0.08605 0.13260 -0.17492 79 3PY 0.08671 0.10609 -0.10983 0.15628 -0.21526 80 3PZ 0.00175 -0.05610 0.17106 -0.04367 0.21324 81 11 H 1S 0.09638 -0.01607 0.04127 -0.11740 -0.11996 82 2S 0.15165 -0.05213 0.02322 -0.06592 -0.06734 83 3PX 0.01008 0.04743 0.17973 -0.11975 0.12840 84 3PY 0.06953 0.07664 0.23271 -0.14439 0.18387 85 3PZ -0.00870 0.05847 0.10576 -0.00849 0.17849 86 12 H 1S -0.02558 -0.23002 -0.13804 -0.02459 0.10110 87 2S 0.06106 -0.21100 -0.07747 -0.01385 0.05679 88 3PX 0.02720 0.13524 0.03562 0.01813 -0.04241 89 3PY -0.06222 -0.08366 0.04449 0.03913 -0.07594 90 3PZ 0.02229 0.04668 -0.24959 0.27251 -0.25658 91 13 C 1S 0.00198 0.01723 0.00000 0.00000 0.00000 92 2S -0.02302 -0.19957 -0.00004 -0.00022 -0.00009 93 2PX 0.06496 0.29556 0.03048 0.00339 -0.02016 94 2PY -0.02649 0.19613 -0.04238 -0.01298 0.03655 95 2PZ -0.00806 -0.05146 0.03568 -0.04942 0.02944 96 3S -0.14020 -1.21730 -0.00002 0.00014 0.00003 97 3PX 0.38030 0.09848 -0.16173 -0.01768 0.10737 98 3PY -0.56701 0.16727 0.22519 0.06935 -0.19419 99 3PZ -0.05715 -0.27215 -0.18961 0.26255 -0.15647 100 4XX -0.07925 0.12821 -0.08777 -0.01704 0.06576 101 4YY 0.36796 -0.05967 -0.05091 0.01843 0.00996 102 4ZZ -0.28233 -0.01315 0.13870 -0.00133 -0.07569 103 4XY -0.03641 0.13904 0.09169 0.02027 -0.07089 104 4XZ 0.04765 0.11557 0.01301 -0.02021 0.01293 105 4YZ -0.09583 -0.05736 -0.07794 0.14589 -0.10216 106 14 H 1S 0.09575 -0.01462 -0.14061 0.09847 -0.02012 107 2S 0.08045 0.07157 -0.07885 0.05532 -0.01141 108 3PX 0.00904 -0.05773 -0.02759 -0.13750 -0.15107 109 3PY 0.12350 -0.01191 0.07792 0.21744 0.26615 110 3PZ 0.04077 -0.02421 0.13182 0.06284 0.16433 111 15 H 1S 0.15379 0.13362 0.00264 -0.12315 0.12125 112 2S 0.12373 0.18184 0.00135 -0.06914 0.06816 113 3PX 0.05178 0.06322 0.11088 0.15640 0.11135 114 3PY 0.12529 0.02462 -0.15511 -0.22066 -0.15372 115 3PZ -0.06001 0.04206 0.12794 0.09118 0.21173 116 16 H 1S -0.22280 0.11319 0.13802 0.02463 -0.10108 117 2S -0.15582 0.16640 0.07749 0.01369 -0.05680 118 3PX -0.14564 0.05873 0.03325 -0.00615 -0.03762 119 3PY -0.10060 0.00180 -0.08505 -0.04687 0.02740 120 3PZ 0.03239 0.04122 -0.12292 -0.34312 -0.26353 121 17 N 1S 0.00002 0.00003 0.00001 -0.00001 0.00001 122 2S 0.00029 0.00052 -0.00017 0.00010 -0.00018 123 2PX 0.25606 -0.51063 0.00000 -0.00010 -0.00002 124 2PY -0.52739 -0.23416 -0.00002 -0.00009 -0.00008 125 2PZ -0.04199 -0.17290 0.00009 0.00003 -0.00008 126 3S -0.00090 -0.00153 0.00018 -0.00009 0.00018 127 3PX -0.99367 1.98175 -0.00011 0.00035 -0.00007 128 3PY 2.04659 0.90890 0.00017 0.00011 0.00035 129 3PZ 0.16257 0.67017 -0.00022 -0.00005 0.00021 130 4XX 0.09506 0.05593 0.00003 0.00003 0.00004 131 4YY 0.00140 -0.01836 0.00000 -0.00002 0.00000 132 4ZZ -0.09638 -0.03744 0.00001 -0.00004 0.00000 133 4XY -0.07108 0.10648 0.00002 0.00002 0.00000 134 4XZ -0.00242 -0.01755 -0.00002 -0.00002 0.00001 135 4YZ -0.02832 -0.05640 0.00003 0.00000 -0.00004 86 87 88 89 90 V V V V V Eigenvalues -- 1.83666 1.86883 1.86884 1.86886 1.90597 1 1 C 1S -0.00001 -0.01817 -0.01687 -0.00778 0.01769 2 2S -0.00002 0.02039 0.01873 0.00869 0.04365 3 2PX 0.00003 0.03038 0.02832 -0.11525 -0.00752 4 2PY 0.00004 0.10316 -0.03062 0.02197 -0.08750 5 2PZ 0.00006 -0.00833 0.10191 0.02543 -0.10132 6 3S 0.00028 0.34228 0.31843 0.14688 -0.97601 7 3PX 0.00009 -0.05306 -0.04960 0.26705 -0.03756 8 3PY -0.00005 -0.05422 0.23567 0.02712 -0.42687 9 3PZ -0.00003 0.22521 -0.03858 0.03104 -0.48990 10 4XX 0.00005 0.19266 -0.14055 -0.03154 0.21988 11 4YY -0.00008 0.04863 -0.15405 0.01342 -0.08688 12 4ZZ -0.00001 -0.32630 0.21580 -0.01825 -0.18878 13 4XY 0.00015 0.08010 0.08316 -0.39989 -0.03073 14 4XZ 0.00010 -0.00345 0.01737 -0.06715 -0.03582 15 4YZ -0.00013 0.02955 -0.21891 -0.02547 -0.41004 16 2 H 1S -0.00010 -0.21498 0.00812 0.23967 -0.04319 17 2S 0.00001 0.03212 0.02177 0.00099 0.09707 18 3PX 0.14105 0.09451 0.01776 -0.19089 0.02886 19 3PY -0.19723 0.04778 -0.05893 0.02283 0.09563 20 3PZ 0.16033 -0.12564 0.06488 0.10032 0.09204 21 3 H 1S -0.00006 0.16302 -0.27656 -0.02712 -0.04167 22 2S -0.00002 0.01777 0.03258 0.01127 0.09730 23 3PX -0.29008 0.02969 0.01725 -0.10928 0.00725 24 3PY 0.01438 0.15087 -0.19756 -0.00597 0.06958 25 3PZ 0.00940 -0.05209 0.06627 0.00751 0.11637 26 4 H 1S 0.00007 -0.10216 0.12558 -0.27848 -0.04268 27 2S -0.00013 0.02783 0.01729 0.02080 0.09713 28 3PX 0.14927 -0.00861 0.07296 -0.20922 -0.01286 29 3PY 0.18281 0.05873 -0.05558 -0.00374 0.09782 30 3PZ -0.16963 -0.08019 0.10699 -0.09197 0.09336 31 5 C 1S 0.00000 0.02281 -0.01226 0.00220 0.01769 32 2S -0.00003 -0.02545 0.01377 -0.00241 0.04365 33 2PX 0.00003 0.02262 0.02008 -0.11885 0.00036 34 2PY 0.00001 -0.08621 -0.07131 -0.02861 -0.06645 35 2PZ -0.00005 0.04182 -0.08941 -0.00696 0.11644 36 3S 0.00019 -0.43010 0.23104 -0.04157 -0.97596 37 3PX 0.00008 -0.04979 -0.04607 0.26875 0.00320 38 3PY -0.00008 0.02534 0.25223 0.04830 -0.31991 39 3PZ 0.00003 0.20440 0.04135 0.04458 0.56681 40 4XX 0.00003 -0.12616 -0.17730 -0.09427 0.22081 41 4YY -0.00005 -0.01749 -0.07280 0.01517 0.04632 42 4ZZ 0.00000 0.25027 0.19276 0.08935 -0.32291 43 4XY 0.00014 0.08976 0.10152 -0.37167 0.00127 44 4XZ -0.00013 -0.01582 -0.00386 0.15300 -0.00272 45 4YZ 0.00012 0.02244 0.29320 0.07697 0.35768 46 6 H 1S 0.00007 0.18859 0.15794 -0.20792 -0.04237 47 2S -0.00012 -0.03712 0.01010 0.00509 0.09718 48 3PX -0.15983 0.08049 0.07467 -0.18165 -0.02075 49 3PY -0.21143 -0.05495 -0.09008 -0.01549 0.07717 50 3PZ -0.11947 -0.08601 -0.11618 0.06872 -0.10980 51 7 H 1S -0.00005 -0.07108 -0.30261 -0.08398 -0.04346 52 2S 0.00000 -0.02721 0.02768 0.00033 0.09703 53 3PX 0.29028 0.01897 0.01197 -0.11260 -0.00207 54 3PY -0.01438 -0.09050 -0.23460 -0.06688 0.04464 55 3PZ -0.00940 -0.01182 -0.03089 -0.00573 -0.12827 56 8 H 1S -0.00009 0.07578 0.04077 0.31047 -0.04171 57 2S 0.00000 -0.03286 0.01456 -0.01468 0.09726 58 3PX -0.13021 -0.00240 0.00152 -0.22378 0.02074 59 3PY 0.22576 -0.04823 -0.08399 -0.02463 0.07512 60 3PZ 0.12876 -0.04094 -0.06999 -0.12426 -0.11121 61 9 C 1S 0.00001 0.00210 0.01913 -0.01745 0.01769 62 2S -0.00011 -0.00232 -0.02135 0.01947 0.04362 63 2PX -0.00010 0.00839 -0.10298 -0.00626 -0.10573 64 2PY 0.00011 0.01645 -0.02473 -0.10743 0.08238 65 2PZ -0.00001 -0.12099 -0.00711 -0.01815 -0.00412 66 3S -0.00042 -0.03965 -0.36068 0.32929 -0.97605 67 3PX -0.00011 -0.04387 0.00564 0.22150 -0.51332 68 3PY 0.00003 -0.01771 0.23284 0.08117 0.39964 69 3PZ 0.00002 0.27252 0.00705 0.04918 -0.02068 70 4XX 0.00011 0.09177 -0.16408 -0.32649 -0.22638 71 4YY 0.00001 0.03983 0.13134 0.07376 -0.05020 72 4ZZ -0.00003 -0.12178 0.12224 0.17112 0.22084 73 4XY 0.00001 0.04696 -0.23143 -0.05952 0.40285 74 4XZ -0.00002 -0.09902 0.02559 0.00654 -0.02055 75 4YZ 0.00003 0.38767 0.05349 0.11272 0.01576 76 10 H 1S 0.00000 -0.21791 -0.08002 -0.22324 -0.04229 77 2S 0.00006 0.00559 -0.02214 0.03139 0.09717 78 3PX -0.14913 -0.07215 -0.08765 -0.12807 0.09753 79 3PY -0.18287 0.01154 -0.05670 -0.06950 -0.09322 80 3PZ 0.16973 -0.18713 -0.03567 -0.09116 -0.01554 81 11 H 1S 0.00005 0.30678 -0.02124 -0.09575 -0.04266 82 2S 0.00004 -0.01441 -0.02430 0.02659 0.09714 83 3PX 0.15999 0.12267 -0.06421 -0.07638 0.09849 84 3PY 0.21137 -0.00951 -0.05457 -0.06329 -0.08981 85 3PZ 0.11932 -0.22306 0.00652 0.01280 0.02600 86 12 H 1S -0.00005 -0.07105 0.26355 0.17104 -0.04254 87 2S 0.00005 -0.00010 -0.03521 0.01633 0.09713 88 3PX -0.01073 0.01265 -0.05310 -0.04556 0.12019 89 3PY -0.02849 0.04862 -0.18648 -0.16189 -0.06319 90 3PZ -0.28911 -0.11611 0.00808 -0.00936 0.00234 91 13 C 1S -0.00001 -0.00673 0.00997 0.02303 0.01769 92 2S -0.00001 0.00738 -0.01115 -0.02572 0.04363 93 2PX -0.00007 -0.02438 0.08912 0.03972 0.11290 94 2PY -0.00009 -0.02346 -0.07735 0.08081 0.07152 95 2PZ 0.00000 -0.11584 -0.00909 -0.03843 -0.01101 96 3S 0.00043 0.12715 -0.18784 -0.43428 -0.97606 97 3PX 0.00003 -0.03030 -0.07515 0.20214 0.54764 98 3PY -0.00001 -0.00099 0.25485 0.00248 0.34722 99 3PZ 0.00002 0.27044 0.00789 0.05747 -0.05620 100 4XX -0.00026 -0.02259 -0.24792 0.24231 -0.28883 101 4YY 0.00010 0.05773 0.10070 0.00642 0.01642 102 4ZZ 0.00011 -0.06653 0.19388 -0.14103 0.21666 103 4XY 0.00000 -0.00509 0.28714 0.00661 -0.37338 104 4XZ 0.00003 0.12629 0.00518 0.01378 0.05906 105 4YZ 0.00003 0.38488 0.04450 0.07973 0.03662 106 14 H 1S -0.00008 0.24423 -0.08622 0.19136 -0.04327 107 2S -0.00003 -0.00053 -0.00979 -0.03757 0.09704 108 3PX 0.13029 -0.10267 0.09462 -0.08797 -0.10504 109 3PY -0.22583 -0.01944 -0.08434 0.03418 -0.07954 110 3PZ -0.12877 -0.19313 0.02487 -0.09068 0.03301 111 15 H 1S -0.00011 -0.28054 -0.14499 0.06386 -0.04187 112 2S -0.00003 0.01946 -0.00765 -0.03266 0.09727 113 3PX -0.14099 0.09378 0.11345 -0.03720 -0.10688 114 3PY 0.19722 -0.02202 -0.09296 0.04214 -0.08330 115 3PZ -0.16038 -0.21049 -0.06085 -0.01164 -0.00849 116 16 H 1S 0.00006 -0.02066 0.31581 -0.05995 -0.04236 117 2S -0.00011 0.00955 -0.02518 -0.02795 0.09716 118 3PX 0.01079 -0.00569 0.04477 -0.01521 -0.12540 119 3PY 0.02836 -0.00291 -0.24574 0.07706 -0.05111 120 3PZ 0.28914 -0.11049 0.01017 -0.03378 0.01019 121 17 N 1S -0.00002 -0.00001 0.00004 0.00001 -0.20261 122 2S 0.00019 -0.00009 0.00016 0.00012 -0.43563 123 2PX 0.00020 0.03030 0.02830 -0.16452 -0.00001 124 2PY -0.00010 0.00813 -0.16720 -0.02730 -0.00006 125 2PZ -0.00002 -0.16664 -0.00300 -0.03127 0.00001 126 3S -0.00003 0.00029 -0.00104 -0.00035 4.27602 127 3PX -0.00067 -0.09146 -0.08524 0.49552 0.00002 128 3PY 0.00033 -0.02482 0.50358 0.08214 0.00007 129 3PZ 0.00006 0.50176 0.00936 0.09438 -0.00004 130 4XX -0.00001 -0.00191 0.01021 0.00292 -0.23384 131 4YY -0.00003 -0.00180 -0.00004 -0.00151 -0.23386 132 4ZZ -0.00005 0.00369 -0.01002 -0.00138 -0.23386 133 4XY -0.00004 -0.00294 -0.00334 0.01144 0.00000 134 4XZ 0.00000 -0.00011 -0.00062 -0.00148 0.00000 135 4YZ 0.00000 -0.01149 -0.00240 -0.00341 0.00000 91 92 93 94 95 V V V V V Eigenvalues -- 1.91346 1.91347 1.91347 1.92386 1.92387 1 1 C 1S -0.00004 0.00003 -0.00002 0.00000 0.00000 2 2S -0.00020 0.00013 -0.00008 0.00013 0.00000 3 2PX -0.01048 -0.12782 -0.05673 -0.06682 0.07819 4 2PY 0.10495 -0.00941 0.01440 -0.05666 -0.05358 5 2PZ -0.08986 0.01755 -0.00804 0.05424 0.04057 6 3S 0.00227 -0.00153 0.00097 -0.00007 0.00001 7 3PX 0.05418 0.65591 0.29132 0.19346 -0.22643 8 3PY -0.53709 0.04712 -0.07323 0.16416 0.15526 9 3PZ 0.46360 -0.09153 0.04210 -0.15702 -0.11751 10 4XX 0.30336 -0.06694 0.02406 -0.17849 -0.12598 11 4YY -0.05857 0.03735 0.00587 0.04418 0.00823 12 4ZZ -0.24466 0.02952 -0.02991 0.13424 0.11777 13 4XY -0.04747 -0.32368 -0.14731 -0.15396 0.20236 14 4XZ 0.00165 0.12492 0.05400 0.06406 -0.06500 15 4YZ 0.19568 -0.02529 0.02367 -0.10494 -0.09161 16 2 H 1S -0.17094 0.35699 0.12350 0.20826 -0.07737 17 2S -0.02122 0.04401 0.01507 0.00552 -0.00206 18 3PX -0.00638 -0.21210 0.03202 -0.14456 0.14027 19 3PY 0.12813 0.04738 -0.13118 -0.01935 -0.11394 20 3PZ -0.12315 0.00052 0.12005 0.20886 0.02086 21 3 H 1S 0.40756 -0.06118 0.04493 -0.17133 -0.14187 22 2S 0.04981 -0.00734 0.00541 -0.00453 -0.00375 23 3PX 0.02886 -0.03276 -0.26485 -0.11561 0.12098 24 3PY 0.15882 -0.02241 0.03082 -0.19658 -0.17352 25 3PZ -0.11136 0.01773 -0.00364 0.03035 0.01813 26 4 H 1S -0.23644 -0.29590 -0.16842 -0.03700 0.21926 27 2S -0.02923 -0.03621 -0.02083 -0.00086 0.00583 28 3PX -0.05985 -0.20806 0.03171 -0.11754 0.18032 29 3PY 0.08391 -0.05768 0.15097 -0.10411 -0.01513 30 3PZ -0.08540 0.04492 -0.14535 0.06690 0.19006 31 5 C 1S -0.00004 0.00003 -0.00001 0.00000 0.00000 32 2S -0.00015 0.00013 -0.00001 -0.00001 -0.00001 33 2PX 0.01709 0.09519 -0.10173 0.06093 -0.08314 34 2PY -0.12101 0.01317 -0.00822 -0.07219 -0.05312 35 2PZ -0.06910 0.00729 -0.00431 -0.04124 -0.02981 36 3S 0.00225 -0.00164 0.00049 -0.00003 0.00007 37 3PX -0.08760 -0.48874 0.52240 -0.17642 0.24084 38 3PY 0.62255 -0.06854 0.04250 0.20898 0.15385 39 3PZ 0.35215 -0.03577 0.02136 0.11942 0.08624 40 4XX -0.29888 0.06976 -0.05948 -0.15113 -0.15756 41 4YY 0.12709 -0.04144 0.03786 0.05524 0.07547 42 4ZZ 0.17189 -0.02839 0.02166 0.09589 0.08211 43 4XY 0.09998 0.24835 -0.26804 0.18754 -0.19094 44 4XZ 0.03944 0.03625 -0.04033 0.03998 -0.01584 45 4YZ 0.21504 -0.04240 0.03488 0.11513 0.10886 46 6 H 1S 0.26841 0.21032 -0.23586 0.20841 -0.07746 47 2S 0.03279 0.02596 -0.02896 0.00547 -0.00214 48 3PX 0.05399 0.21066 -0.03941 0.14031 -0.15030 49 3PY -0.12300 0.12643 0.11845 -0.07366 -0.10241 50 3PZ -0.08627 0.05767 0.08201 -0.19955 0.00091 51 7 H 1S -0.40761 0.06086 -0.04494 -0.17128 -0.14170 52 2S -0.05035 0.00767 -0.00555 -0.00453 -0.00374 53 3PX 0.00520 -0.07664 -0.25738 0.09695 -0.13651 54 3PY -0.17969 0.03056 -0.00714 -0.20845 -0.16179 55 3PZ -0.07659 0.01380 -0.00002 0.01043 0.01565 56 8 H 1S 0.13938 -0.27126 0.28090 -0.03711 0.21922 57 2S 0.01690 -0.03310 0.03442 -0.00096 0.00580 58 3PX 0.00125 0.20354 -0.06383 0.10694 -0.18266 59 3PY -0.12704 -0.10987 -0.14071 -0.12558 -0.03601 60 3PZ -0.08041 -0.04671 -0.09676 -0.04378 -0.18485 61 9 C 1S -0.00003 0.00001 -0.00001 0.00000 0.00000 62 2S 0.00005 -0.00008 -0.00002 -0.00004 -0.00007 63 2PX -0.00273 0.02137 0.08365 0.04623 0.04330 64 2PY 0.00111 0.03254 0.10591 0.05567 0.05930 65 2PZ 0.09928 0.09547 -0.02688 -0.07340 0.07234 66 3S 0.00149 -0.00070 0.00052 -0.00006 0.00010 67 3PX 0.01596 -0.11065 -0.42883 -0.13398 -0.12543 68 3PY -0.00705 -0.16619 -0.54411 -0.16114 -0.17177 69 3PZ -0.50957 -0.49026 0.13784 0.21265 -0.20946 70 4XX -0.02240 0.04202 0.22471 0.13002 0.10159 71 4YY -0.04930 -0.02771 0.08090 0.06613 -0.00224 72 4ZZ 0.07178 -0.01435 -0.30556 -0.19614 -0.09933 73 4XY -0.03379 0.02514 0.20129 0.12178 0.07881 74 4XZ -0.07654 -0.08905 -0.03155 0.02448 -0.07762 75 4YZ -0.24826 -0.26338 -0.01683 0.13476 -0.21842 76 10 H 1S 0.23669 0.29582 0.16842 -0.03755 0.21916 77 2S 0.02887 0.03642 0.02061 -0.00094 0.00580 78 3PX 0.10337 -0.03278 0.11967 0.05280 0.20150 79 3PY 0.11374 -0.05686 0.13757 0.10107 0.03308 80 3PZ 0.02854 0.22010 -0.03232 -0.12718 0.16478 81 11 H 1S -0.26829 -0.21017 0.23604 0.20858 -0.07718 82 2S -0.03314 -0.02574 0.02894 0.00550 -0.00211 83 3PX -0.11567 0.09015 0.07455 0.19669 0.02515 84 3PY -0.12153 0.14315 0.07118 0.02180 0.12165 85 3PZ 0.06390 0.18476 -0.07655 -0.16062 0.13278 86 12 H 1S 0.03183 -0.08577 -0.40439 -0.17102 -0.14197 87 2S 0.00375 -0.01042 -0.04971 -0.00457 -0.00374 88 3PX 0.00145 0.01910 0.10191 0.01189 0.01795 89 3PY 0.01276 0.02860 0.16691 0.19159 0.18010 90 3PZ 0.25944 -0.06652 0.01354 -0.12663 0.11106 91 13 C 1S -0.00005 0.00002 -0.00001 0.00000 0.00000 92 2S -0.00016 0.00012 -0.00004 -0.00004 0.00002 93 2PX -0.00381 0.01116 0.07486 -0.04033 -0.03835 94 2PY 0.01482 -0.03628 -0.11210 0.07318 0.04741 95 2PZ 0.05969 -0.12032 0.03926 0.06040 -0.08309 96 3S 0.00241 -0.00131 0.00069 0.00003 0.00001 97 3PX 0.01713 -0.05600 -0.38502 0.11692 0.11107 98 3PY -0.07777 0.18738 0.57490 -0.21205 -0.13734 99 3PZ -0.30616 0.61754 -0.20144 -0.17510 0.24069 100 4XX 0.01780 -0.04524 -0.18923 0.11068 0.08709 101 4YY -0.01870 0.03204 -0.12460 0.02936 0.08268 102 4ZZ 0.00099 0.01311 0.31385 -0.14003 -0.16978 103 4XY -0.01879 0.05033 0.21421 -0.12367 -0.09620 104 4XZ 0.03544 -0.07189 0.01836 0.03395 -0.04106 105 4YZ -0.16260 0.33101 -0.04188 -0.18764 0.18342 106 14 H 1S -0.13917 0.27114 -0.28100 -0.03717 0.21923 107 2S -0.01738 0.03346 -0.03461 -0.00098 0.00582 108 3PX 0.10283 0.03175 0.09513 -0.04229 -0.19921 109 3PY -0.15060 -0.10848 -0.10971 0.12871 0.01806 110 3PZ -0.01735 -0.19562 0.07608 0.10397 -0.16987 111 15 H 1S 0.17112 -0.35689 -0.12334 0.20854 -0.07751 112 2S 0.02073 -0.04368 -0.01520 0.00553 -0.00208 113 3PX -0.11838 -0.01029 0.08451 -0.19229 -0.01507 114 3PY 0.16433 0.01739 -0.11692 0.07117 0.09460 115 3PZ -0.03591 -0.21754 0.02478 0.15124 -0.15457 116 16 H 1S -0.03181 0.08562 0.40441 -0.17135 -0.14175 117 2S -0.00416 0.01058 0.04959 -0.00461 -0.00370 118 3PX 0.00349 0.01726 0.08616 0.00680 -0.00243 119 3PY 0.03991 -0.03822 -0.17034 0.21329 0.15525 120 3PZ 0.26467 -0.01314 0.03826 0.08597 -0.14480 121 17 N 1S 0.00040 -0.00024 0.00013 -0.00001 0.00001 122 2S 0.00106 -0.00066 0.00033 0.00002 -0.00003 123 2PX 0.00003 0.00003 0.00001 0.00000 0.00004 124 2PY 0.00004 0.00001 -0.00002 -0.00007 0.00002 125 2PZ 0.00002 -0.00002 -0.00005 -0.00008 -0.00001 126 3S -0.00880 0.00540 -0.00279 0.00014 -0.00019 127 3PX -0.00037 0.00019 -0.00008 -0.00003 -0.00007 128 3PY 0.00014 -0.00038 0.00013 0.00016 -0.00002 129 3PZ -0.00004 0.00009 0.00023 0.00017 0.00002 130 4XX 0.00047 -0.00027 0.00015 0.02983 0.03200 131 4YY 0.00042 -0.00031 0.00014 -0.06558 -0.05515 132 4ZZ 0.00046 -0.00024 0.00014 0.03570 0.02321 133 4XY 0.00000 0.00001 0.00000 -0.01069 0.00209 134 4XZ 0.00001 -0.00001 -0.00004 -0.05459 0.06713 135 4YZ -0.00001 0.00001 0.00001 0.01451 0.00607 96 97 98 99 100 V V V V V Eigenvalues -- 2.10506 2.10507 2.10508 2.21833 2.21834 1 1 C 1S 0.00296 -0.02807 -0.02437 0.00001 0.00000 2 2S -0.02128 0.20103 0.17477 0.00003 0.00007 3 2PX -0.07945 0.01399 -0.00081 -0.03050 0.02126 4 2PY -0.01937 0.10182 0.16756 0.01370 -0.01062 5 2PZ -0.00744 0.19692 0.10345 -0.00963 0.00758 6 3S -0.06369 0.60525 0.52522 -0.00032 -0.00030 7 3PX -0.34109 0.04266 -0.01926 0.45281 -0.31473 8 3PY -0.06193 0.23266 0.54326 -0.20381 0.15710 9 3PZ -0.00661 0.61146 0.23920 0.14235 -0.11261 10 4XX -0.01126 -0.11425 -0.15147 0.01634 -0.01040 11 4YY -0.02953 -0.17328 0.24973 -0.13482 0.10379 12 4ZZ 0.04404 0.25677 -0.12501 0.11846 -0.09341 13 4XY -0.18550 0.00933 0.00068 0.19212 -0.13291 14 4XZ -0.27280 0.03312 -0.03211 0.19536 -0.13624 15 4YZ -0.00751 0.20392 0.21445 -0.04297 0.03212 16 2 H 1S -0.00189 0.01524 0.01329 -0.02004 0.01316 17 2S -0.15912 -0.01747 0.06807 0.19463 -0.12808 18 3PX 0.03094 -0.04700 0.05288 -0.08931 0.06052 19 3PY -0.20424 -0.10916 -0.13297 0.20717 -0.13869 20 3PZ -0.17110 -0.26166 -0.00259 0.07523 -0.04756 21 3 H 1S -0.00154 0.01536 0.01326 -0.01733 0.01352 22 2S 0.02012 0.14381 -0.09596 0.16880 -0.13174 23 3PX 0.16010 -0.00405 0.00288 -0.13202 0.09835 24 3PY 0.03545 0.01688 -0.26865 0.13646 -0.10628 25 3PZ 0.03856 0.01068 -0.27221 0.10687 -0.08323 26 4 H 1S -0.00147 0.01520 0.01339 0.03742 -0.02663 27 2S 0.12854 -0.02714 0.11407 -0.36340 0.25992 28 3PX 0.08046 0.01424 -0.04309 -0.08184 0.05178 29 3PY 0.22156 -0.12637 -0.05981 -0.20719 0.13981 30 3PZ 0.14203 -0.27412 0.05073 -0.27738 0.20613 31 5 C 1S -0.00591 -0.01376 0.03415 0.00000 0.00000 32 2S 0.04241 0.09877 -0.24468 -0.00005 0.00001 33 2PX -0.07806 -0.00210 -0.01318 -0.01418 -0.03921 34 2PY 0.02821 -0.01163 -0.15446 -0.01334 0.01294 35 2PZ -0.03597 -0.12843 0.21450 -0.00754 0.00753 36 3S 0.12730 0.29650 -0.73626 0.00025 -0.00013 37 3PX -0.33650 -0.00870 -0.05839 0.20915 0.58085 38 3PY 0.08906 -0.12707 -0.47680 0.19864 -0.19183 39 3PZ -0.09706 -0.41927 0.59113 0.11172 -0.11132 40 4XX -0.02423 -0.03533 0.18447 0.01167 -0.00786 41 4YY 0.00883 -0.27541 -0.04405 0.09338 -0.09493 42 4ZZ 0.00890 0.29563 -0.10297 -0.10503 0.10278 43 4XY -0.12505 -0.00800 -0.02366 0.06983 0.20318 44 4XZ 0.30305 0.00450 0.05215 -0.10582 -0.28877 45 4YZ -0.05570 0.04632 0.28860 -0.07737 0.07038 46 6 H 1S 0.00337 0.00742 -0.01863 0.00343 0.04393 47 2S 0.15329 -0.06666 -0.04831 -0.03456 -0.42735 48 3PX 0.05472 0.05695 0.04230 -0.06154 -0.08630 49 3PY 0.15707 -0.01898 0.14258 -0.08786 -0.19584 50 3PZ -0.16993 0.26231 -0.15487 -0.01136 0.36171 51 7 H 1S 0.00315 0.00778 -0.01848 0.01739 -0.01356 52 2S 0.00223 0.17254 0.02191 -0.16890 0.13184 53 3PX 0.15664 -0.00498 0.02486 -0.05784 -0.18850 54 3PY -0.03286 0.10944 0.17896 -0.10405 0.09279 55 3PZ 0.03408 -0.15936 -0.27963 0.12793 -0.09230 56 8 H 1S 0.00320 0.00741 -0.01868 -0.02085 -0.03034 57 2S -0.13462 -0.05720 -0.09432 0.20339 0.29551 58 3PX 0.05634 -0.04501 -0.02097 -0.02059 -0.11405 59 3PY -0.20033 -0.00203 0.08859 0.05893 0.23148 60 3PZ 0.22260 0.25255 -0.09011 -0.19136 -0.19488 61 9 C 1S -0.02857 0.02191 -0.00969 0.00000 -0.00001 62 2S 0.20475 -0.15703 0.06938 -0.00002 0.00000 63 2PX 0.14338 -0.17127 0.06057 0.02409 0.00846 64 2PY -0.17271 0.05376 -0.04735 0.03165 0.00881 65 2PZ 0.02327 -0.01766 -0.07407 0.01427 -0.03941 66 3S 0.61612 -0.47245 0.20889 0.00011 0.00032 67 3PX 0.36498 -0.54452 0.17510 -0.35702 -0.12495 68 3PY -0.54759 0.08023 -0.13768 -0.46922 -0.13104 69 3PZ 0.09060 -0.06820 -0.32318 -0.21138 0.58442 70 4XX -0.05844 -0.28779 0.04238 -0.30464 -0.10891 71 4YY 0.18855 0.23140 0.00216 0.28771 0.07330 72 4ZZ -0.16144 0.08043 -0.05516 0.01693 0.03559 73 4XY -0.25544 0.11855 -0.09032 -0.10472 -0.02504 74 4XZ 0.06252 -0.06338 -0.27128 -0.09554 0.25892 75 4YZ -0.05567 0.01873 0.16252 0.08660 -0.24125 76 10 H 1S 0.01558 -0.01188 0.00543 -0.03734 0.02668 77 2S 0.06503 0.07357 0.14371 0.36327 -0.25993 78 3PX -0.05182 0.30398 0.09752 0.35532 -0.13437 79 3PY 0.13722 -0.13147 -0.15719 -0.11260 0.22752 80 3PZ -0.06509 -0.02506 0.06930 -0.00070 -0.13586 81 11 H 1S 0.01566 -0.01188 0.00513 -0.00358 -0.04394 82 2S 0.10765 0.00522 -0.13663 0.03477 0.42737 83 3PX 0.00122 0.22698 -0.23040 0.13783 0.33303 84 3PY 0.08552 -0.02626 0.24099 0.12656 -0.24487 85 3PZ 0.02842 0.04745 0.03637 0.07723 -0.06738 86 12 H 1S 0.01547 -0.01208 0.00526 0.04090 0.01720 87 2S -0.07169 -0.15623 0.02715 -0.39803 -0.16739 88 3PX -0.28101 -0.06621 -0.02038 -0.25412 -0.11495 89 3PY 0.24495 0.06918 0.03658 0.30016 0.10506 90 3PZ -0.03697 0.03313 0.15076 0.06501 -0.18798 91 13 C 1S 0.03153 0.01992 -0.00009 0.00000 0.00000 92 2S -0.22587 -0.14274 0.00050 0.00007 -0.00006 93 2PX 0.18267 0.16293 -0.01517 0.02058 0.00947 94 2PY 0.16470 0.02591 0.01060 -0.03202 -0.01110 95 2PZ -0.01146 -0.02742 -0.07694 0.00289 0.02431 96 3S -0.67975 -0.42932 0.00220 -0.00019 0.00010 97 3PX 0.48939 0.51427 -0.06476 -0.30488 -0.14108 98 3PY 0.52138 -0.00790 0.04597 0.47433 0.16580 99 3PZ -0.01978 -0.09901 -0.33236 -0.04270 -0.36047 100 4XX -0.02712 -0.29383 0.08789 0.27669 0.12722 101 4YY -0.11536 0.25503 -0.05488 -0.24634 -0.08207 102 4ZZ 0.17705 0.06066 -0.03309 -0.03036 -0.04512 103 4XY -0.29292 -0.03771 0.00092 -0.15733 -0.04539 104 4XZ -0.00641 0.09045 0.28686 0.00589 0.16606 105 4YZ 0.02335 0.01384 0.14367 0.03361 0.13871 106 14 H 1S -0.01723 -0.01072 -0.00021 0.02092 0.03043 107 2S -0.05919 0.01066 -0.16325 -0.20345 -0.29567 108 3PX -0.10258 -0.22110 0.23711 0.24384 0.26214 109 3PY -0.14853 0.00397 0.17957 -0.02594 0.12203 110 3PZ -0.02910 0.06402 0.01147 -0.05059 0.01754 111 15 H 1S -0.01720 -0.01088 0.00017 0.01997 -0.01311 112 2S -0.10163 0.07918 0.11702 -0.19446 0.12800 113 3PX -0.04447 -0.31302 -0.12460 0.24328 -0.05276 114 3PY -0.08552 -0.09361 -0.18167 -0.02645 -0.13279 115 3PZ 0.04120 -0.00855 0.09352 0.04286 0.09388 116 16 H 1S -0.01709 -0.01099 0.00007 -0.04085 -0.01732 117 2S 0.04942 -0.16024 0.04652 0.39800 0.16755 118 3PX -0.29084 0.09435 -0.06099 -0.28299 -0.11491 119 3PY -0.21143 0.07637 -0.03450 -0.26513 -0.10027 120 3PZ 0.00841 0.02649 0.15926 0.03633 0.12989 121 17 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S -0.00001 -0.00001 0.00001 -0.00002 -0.00002 123 2PX 0.03670 0.00078 0.00684 0.00000 -0.00001 124 2PY 0.00019 0.03698 -0.00516 -0.00001 0.00003 125 2PZ -0.00687 0.00511 0.03634 0.00001 0.00001 126 3S -0.00001 -0.00003 -0.00003 0.00009 -0.00002 127 3PX 1.46084 0.03069 0.27128 0.00007 0.00023 128 3PY 0.00740 1.47162 -0.20666 -0.00009 -0.00037 129 3PZ -0.27291 0.20446 1.44638 -0.00034 -0.00002 130 4XX 0.06286 0.38008 -0.08463 -0.00004 0.00001 131 4YY -0.02722 -0.01961 -0.07964 0.00002 -0.00002 132 4ZZ -0.03562 -0.36046 0.16427 0.00001 0.00003 133 4XY 0.44633 -0.04270 0.05848 0.00000 0.00003 134 4XZ -0.04495 -0.03369 -0.01852 0.00002 0.00001 135 4YZ 0.04978 -0.14679 -0.42064 0.00005 -0.00002 101 102 103 104 105 V V V V V Eigenvalues -- 2.21835 2.40743 2.40745 2.44153 2.44154 1 1 C 1S -0.00001 -0.00001 0.00000 0.03600 0.03605 2 2S 0.00002 -0.00009 0.00004 0.35910 0.35971 3 2PX -0.02099 0.09974 -0.07719 -0.02966 0.01759 4 2PY -0.02736 0.05468 0.07837 -0.03165 -0.02687 5 2PZ 0.02538 -0.05493 -0.06215 -0.05121 -0.05904 6 3S 0.00031 0.00044 -0.00002 -1.10034 -1.10197 7 3PX 0.31255 0.21701 -0.16796 0.43038 -0.41261 8 3PY 0.40555 0.11924 0.17060 -0.57551 -0.66188 9 3PZ -0.37497 -0.11960 -0.13545 -0.40076 -0.26354 10 4XX 0.04556 0.12415 0.12383 -0.02590 -0.09264 11 4YY 0.26172 -0.00342 0.02940 -0.08324 -0.07286 12 4ZZ -0.30728 -0.12070 -0.15325 -0.01529 0.04084 13 4XY 0.14848 0.18654 -0.15568 0.17031 -0.14165 14 4XZ 0.11813 -0.02594 0.01077 0.00891 -0.01126 15 4YZ 0.05194 0.06991 0.09772 -0.09832 -0.11554 16 2 H 1S -0.03925 -0.04559 0.00697 0.09476 0.04701 17 2S 0.38146 0.27229 -0.04149 0.21205 -0.24095 18 3PX 0.01125 0.10960 0.14628 -0.10933 -0.03014 19 3PY 0.14527 0.09740 -0.24284 0.30742 0.07118 20 3PZ 0.35934 0.11443 0.16818 0.12392 0.01822 21 3 H 1S 0.04023 0.02878 0.03599 0.08531 0.09539 22 2S -0.39209 -0.17228 -0.21521 0.12221 0.21632 23 3PX -0.11930 -0.26367 0.20141 -0.22609 0.20621 24 3PY -0.29581 -0.00992 -0.03877 0.19432 0.20885 25 3PZ -0.23441 -0.10241 -0.14509 0.17039 0.18896 26 4 H 1S -0.00105 0.01673 -0.04293 0.04677 0.08476 27 2S 0.01070 -0.10010 0.25663 -0.24254 0.11654 28 3PX -0.10115 -0.13458 -0.12427 -0.01352 0.16453 29 3PY -0.12090 -0.24579 0.05504 0.00398 0.29643 30 3PZ 0.12612 0.14721 0.15699 0.07381 0.04889 31 5 C 1S -0.00001 0.00000 0.00001 0.00415 0.02074 32 2S -0.00004 -0.00004 0.00000 0.04144 0.20675 33 2PX 0.01001 -0.09382 0.08460 -0.02510 0.02231 34 2PY 0.03223 0.07339 0.08174 0.01636 0.00291 35 2PZ 0.01819 0.04205 0.04604 0.01749 0.04199 36 3S 0.00050 0.00008 -0.00028 -0.12699 -0.63387 37 3PX -0.14767 -0.20427 0.18436 0.44812 -0.39429 38 3PY -0.47806 0.15978 0.17783 -0.39113 -0.54776 39 3PZ -0.27101 0.09150 0.10014 -0.13711 0.12415 40 4XX -0.02651 0.09316 0.14771 -0.07494 -0.11070 41 4YY -0.22697 -0.00083 -0.03431 -0.02780 -0.01773 42 4ZZ 0.25349 -0.09232 -0.11340 0.08836 0.05677 43 4XY -0.04541 -0.20039 0.13919 0.17642 -0.12420 44 4XZ 0.07707 0.00551 -0.02972 -0.03618 0.05047 45 4YZ 0.18417 -0.09325 -0.12725 0.09786 0.14340 46 6 H 1S 0.01293 -0.04557 0.00697 -0.02648 0.04958 47 2S -0.12599 0.27236 -0.04167 -0.32977 0.07449 48 3PX 0.07433 -0.10129 -0.16950 0.01243 0.17329 49 3PY 0.07410 0.08237 -0.25711 -0.02901 0.27109 50 3PZ 0.18102 -0.13242 -0.11761 0.15207 -0.01001 51 7 H 1S -0.04037 0.02880 0.03600 0.03114 0.06929 52 2S 0.39230 -0.17213 -0.21497 0.21563 0.26143 53 3PX 0.04200 0.26259 -0.20285 -0.23984 0.18995 54 3PY 0.24626 -0.01352 0.00927 0.09006 0.13329 55 3PZ -0.29405 0.10477 0.14811 -0.09776 -0.19742 56 8 H 1S 0.02734 0.01676 -0.04293 0.02153 0.01181 57 2S -0.26633 -0.10023 0.25675 0.12470 -0.28309 58 3PX -0.01745 0.11019 0.12736 -0.13910 -0.04090 59 3PY -0.00035 -0.28143 0.01116 0.26182 0.05870 60 3PZ 0.29437 -0.09405 -0.16341 0.05241 0.07918 61 9 C 1S 0.00003 0.00000 -0.00001 -0.06013 0.00312 62 2S -0.00004 0.00005 -0.00006 -0.59977 0.03108 63 2PX 0.00641 -0.04482 -0.06345 0.08080 0.01664 64 2PY 0.00794 -0.05216 -0.08497 -0.06155 0.03007 65 2PZ -0.00863 0.10598 -0.06865 0.01363 0.00150 66 3S -0.00079 -0.00008 0.00018 1.83799 -0.09535 67 3PX -0.09669 -0.09743 -0.13811 0.85438 -0.41605 68 3PY -0.11654 -0.11326 -0.18515 -0.69007 -0.44352 69 3PZ 0.12788 0.23079 -0.14934 -0.15196 -0.03152 70 4XX -0.08271 -0.11499 -0.14246 0.12296 -0.19152 71 4YY 0.06975 -0.02534 0.03470 0.08942 0.05149 72 4ZZ 0.01296 0.14032 0.10779 -0.00452 0.12925 73 4XY -0.02477 -0.08921 -0.09504 -0.10399 -0.10736 74 4XZ 0.05632 0.00793 0.02971 -0.00366 0.02040 75 4YZ -0.05290 -0.17306 0.16841 0.06396 0.04715 76 10 H 1S 0.00118 0.01676 -0.04295 -0.11674 0.02881 77 2S -0.01095 -0.10034 0.25664 0.03940 0.21313 78 3PX 0.02638 0.12433 0.15014 -0.25922 0.22714 79 3PY 0.04856 0.24538 -0.05357 0.12538 0.08360 80 3PZ -0.04201 -0.15635 -0.13297 -0.01119 -0.12536 81 11 H 1S -0.01287 -0.04557 0.00694 -0.13582 0.01956 82 2S 0.12581 0.27235 -0.04147 -0.14121 0.12618 83 3PX 0.11358 0.12661 0.16562 -0.28132 0.22419 84 3PY -0.05182 -0.08652 0.25764 0.24954 0.16376 85 3PZ -0.00832 0.10515 0.12201 0.05209 0.11203 86 12 H 1S 0.01188 0.02882 0.03597 -0.12633 -0.02872 87 2S -0.11510 -0.17200 -0.21517 -0.05145 -0.33131 88 3PX -0.07535 -0.12135 -0.13214 -0.22876 -0.10744 89 3PY 0.08136 -0.00821 0.04207 0.24425 0.11258 90 3PZ -0.03528 -0.25566 0.20948 0.08057 0.03922 91 13 C 1S -0.00001 0.00001 0.00000 0.01998 -0.05992 92 2S -0.00003 0.00010 0.00001 0.19925 -0.59752 93 2PX 0.00461 0.03886 0.05608 0.01244 -0.09047 94 2PY -0.01286 -0.07598 -0.07512 0.04476 -0.04562 95 2PZ -0.03494 -0.09315 0.08466 0.00565 0.01293 96 3S 0.00032 -0.00049 0.00011 -0.61061 1.83126 97 3PX -0.06831 0.08474 0.12204 0.59190 -0.82716 98 3PY 0.18915 -0.16541 -0.16349 -0.28224 -0.73382 99 3PZ 0.51808 -0.20280 0.18420 -0.18273 0.01262 100 4XX 0.06338 -0.09995 -0.12566 -0.19501 0.09296 101 4YY -0.10452 0.02432 -0.03595 0.01720 0.07352 102 4ZZ 0.04115 0.07560 0.16161 0.10875 0.04058 103 4XY -0.07780 0.10204 0.11157 0.09765 0.13928 104 4XZ -0.25159 0.00633 -0.00537 0.01937 -0.00842 105 4YZ -0.18323 0.19760 -0.13805 0.07671 0.02457 106 14 H 1S -0.02740 0.01679 -0.04295 0.04843 -0.12533 107 2S 0.26637 -0.10014 0.25654 0.07827 -0.04672 108 3PX -0.17087 -0.09994 -0.15316 -0.25261 0.24128 109 3PY -0.22313 0.28189 -0.01236 0.15569 0.23571 110 3PZ -0.08040 0.10360 0.13950 0.12372 0.05434 111 15 H 1S 0.03915 -0.04555 0.00696 0.06752 -0.11622 112 2S -0.38130 0.27245 -0.04152 0.25903 0.04049 113 3PX 0.30450 -0.13506 -0.14258 -0.29565 0.21880 114 3PY 0.18931 -0.09351 0.24232 0.02208 0.16655 115 3PZ -0.11196 -0.08721 -0.17204 -0.06292 -0.08341 116 16 H 1S -0.01181 0.02884 0.03597 0.00990 -0.13593 117 2S 0.11491 -0.17219 -0.21506 -0.28633 -0.14655 118 3PX -0.08788 0.12264 0.13332 0.03925 0.29125 119 3PY -0.09286 0.03168 -0.01267 0.03724 0.24521 120 3PZ -0.15446 0.25313 -0.21256 0.09116 0.01124 121 17 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00006 0.00001 -0.00001 0.00003 0.00001 123 2PX 0.00003 0.00000 0.00002 0.06325 -0.05578 124 2PY -0.00005 0.00000 0.00000 -0.05274 -0.06494 125 2PZ 0.00000 -0.00002 -0.00002 -0.02374 -0.00433 126 3S -0.00016 0.00001 0.00000 -0.00010 -0.00002 127 3PX -0.00089 0.00021 -0.00007 0.53104 -0.46845 128 3PY 0.00083 0.00028 -0.00018 -0.44294 -0.54525 129 3PZ -0.00008 0.00017 0.00027 -0.19924 -0.03564 130 4XX 0.00008 -0.14231 -0.23425 -0.25086 -0.43825 131 4YY 0.00000 0.33202 0.42239 -0.00642 0.05003 132 4ZZ -0.00010 -0.18972 -0.18812 0.25729 0.38822 133 4XY -0.00014 0.06823 0.00098 0.49409 -0.33972 134 4XZ 0.00001 0.42090 -0.34235 -0.01670 0.07440 135 4YZ -0.00002 -0.08121 -0.05558 0.20344 0.14432 106 107 108 109 110 V V V V V Eigenvalues -- 2.44155 2.47266 2.47868 2.47869 2.47870 1 1 C 1S 0.03742 -0.01237 -0.03289 -0.02196 -0.01712 2 2S 0.37326 0.01407 0.11641 0.07768 0.06064 3 2PX 0.00134 -0.00143 0.03626 -0.00322 -0.04633 4 2PY -0.06205 -0.01667 0.08302 0.00746 0.05266 5 2PZ -0.03039 -0.01930 0.06167 0.08469 0.02878 6 3S -1.14381 0.13564 0.69547 0.46407 0.36182 7 3PX -0.12672 -0.01673 -0.00566 -0.00050 0.00483 8 3PY -0.07798 -0.19293 -0.02474 -0.01101 -0.01425 9 3PZ -0.82458 -0.22248 -0.02426 -0.02187 -0.01227 10 4XX 0.10175 -0.15527 -0.31119 -0.00987 -0.19404 11 4YY -0.00439 0.02572 0.14027 -0.13958 0.09442 12 4ZZ -0.22670 0.08539 0.13884 0.12797 0.08288 13 4XY -0.04165 0.01827 -0.00221 0.01201 0.08901 14 4XZ -0.01431 0.02120 0.15287 -0.00226 -0.17538 15 4YZ 0.01513 0.24203 0.36404 0.34381 0.18722 16 2 H 1S 0.08781 0.02095 0.02534 -0.01955 -0.02140 17 2S 0.11912 -0.08903 -0.17524 -0.07359 -0.05010 18 3PX 0.10109 -0.09349 -0.11783 -0.03714 -0.16860 19 3PY -0.00896 0.14538 0.14772 -0.05019 0.14093 20 3PZ 0.32936 0.26056 0.25274 0.24286 0.03473 21 3 H 1S 0.05040 0.02079 -0.01440 0.03342 -0.01289 22 2S -0.23556 -0.08889 -0.12780 -0.13660 -0.06002 23 3PX 0.05300 0.01843 0.12882 -0.01036 -0.17733 24 3PY 0.04998 0.28211 0.29077 0.19426 0.16423 25 3PZ 0.04317 0.13339 0.05331 0.10452 0.02742 26 4 H 1S 0.09764 0.02089 -0.00895 -0.01242 0.03539 27 2S 0.21170 -0.08902 -0.13442 -0.08203 -0.11761 28 3PX -0.04731 0.12409 0.23555 0.02927 0.03860 29 3PY 0.05932 0.13457 0.16525 -0.06071 0.07247 30 3PZ 0.34376 0.25344 0.16177 0.25727 0.15966 31 5 C 1S -0.05958 -0.01231 0.02685 -0.02738 0.01967 32 2S -0.59433 0.01396 -0.09502 0.09705 -0.06960 33 2PX 0.00560 0.00013 0.02831 -0.00916 -0.05034 34 2PY 0.05828 -0.01267 -0.07286 0.00368 -0.04114 35 2PZ -0.08306 0.02238 0.05498 -0.09625 0.04756 36 3S 1.82100 0.13431 -0.56752 0.57858 -0.41578 37 3PX -0.11050 0.00112 -0.00357 0.00113 0.00601 38 3PY 0.38386 -0.14565 0.01806 -0.00991 0.01167 39 3PZ -1.02652 0.25657 -0.02295 0.02855 -0.01753 40 4XX -0.03658 -0.15604 0.29566 -0.06537 0.21268 41 4YY 0.05025 -0.05267 -0.06746 -0.23576 -0.02329 42 4ZZ 0.19229 0.16457 -0.20196 0.27429 -0.17019 43 4XY -0.03134 -0.00095 -0.07495 -0.00673 0.09726 44 4XZ 0.01584 0.00151 -0.11275 0.01966 0.17357 45 4YZ -0.04768 -0.21013 0.27755 -0.31382 0.19043 46 6 H 1S -0.12550 0.02088 -0.02910 -0.01051 0.02300 47 2S -0.05410 -0.08873 0.15309 -0.10819 0.05934 48 3PX 0.02271 0.10374 -0.11977 0.04178 -0.18408 49 3PY -0.06542 0.08136 -0.10644 -0.08873 -0.10535 50 3PZ 0.33811 -0.28298 0.21417 -0.28036 0.08677 51 7 H 1S -0.11456 0.02091 0.02212 0.03008 0.00961 52 2S 0.04893 -0.08876 0.09208 -0.15664 0.07530 53 3PX 0.04788 0.00640 0.10337 -0.01789 -0.19191 54 3PY -0.16918 0.25004 -0.23823 0.21674 -0.15843 55 3PZ 0.21888 -0.18680 0.07493 -0.15704 0.07320 56 8 H 1S -0.13533 0.02088 0.00523 -0.01769 -0.03384 57 2S -0.14672 -0.08873 0.11214 -0.09966 0.12701 58 3PX 0.02012 -0.11319 0.20598 -0.08569 0.03955 59 3PY -0.12312 0.09203 -0.17284 -0.07189 -0.03310 60 3PZ 0.35951 -0.27603 0.13254 -0.26142 0.19719 61 9 C 1S 0.01925 -0.01237 0.02112 0.02088 -0.03120 62 2S 0.19200 0.01408 -0.07483 -0.07393 0.11059 63 2PX -0.02781 -0.02012 -0.04677 -0.08263 0.05967 64 2PY 0.01903 0.01572 0.04473 0.00067 -0.08351 65 2PZ 0.03130 -0.00085 -0.05260 0.00752 -0.02476 66 3S -0.58841 0.13563 -0.44640 -0.44150 0.65960 67 3PX -0.23855 -0.23260 0.01750 0.02112 -0.02431 68 3PY 0.23343 0.18120 -0.01448 -0.00872 0.02341 69 3PZ -0.58765 -0.00914 0.00697 -0.00045 0.00237 70 4XX -0.01206 0.10793 -0.12953 -0.15103 0.16050 71 4YY 0.00308 0.00371 -0.06743 0.17156 0.10593 72 4ZZ -0.05756 -0.15579 0.21765 -0.00018 -0.29698 73 4XY 0.05698 -0.23783 0.21863 0.31410 -0.35656 74 4XZ -0.03331 0.01195 -0.19892 -0.00715 -0.10303 75 4YZ 0.20670 -0.00945 -0.05435 -0.02446 -0.08143 76 10 H 1S 0.06670 0.02087 0.02403 0.01382 0.02680 77 2S 0.26500 -0.08902 0.06441 0.07561 -0.16953 78 3PX 0.09572 0.26849 -0.08744 -0.24584 0.24319 79 3PY -0.24638 -0.11574 0.10126 -0.07847 -0.11960 80 3PZ 0.14034 0.11077 -0.19079 -0.00348 0.13279 81 11 H 1S 0.00855 0.02083 -0.03263 0.01893 -0.00813 82 2S -0.28526 -0.08890 0.13205 0.06950 -0.12792 83 3PX 0.01761 0.26034 -0.20724 -0.23226 0.15150 84 3PY 0.10350 -0.13716 0.05845 -0.06730 -0.19332 85 3PZ 0.04540 -0.10563 0.03885 0.04898 -0.20723 86 12 H 1S 0.04604 0.02092 0.00717 -0.03399 -0.01664 87 2S 0.06933 -0.08903 0.08473 0.13254 -0.11779 88 3PX 0.10430 0.14860 -0.05693 -0.11108 0.06049 89 3PY -0.06563 -0.27431 0.16933 0.17882 -0.28924 90 3PZ 0.29563 0.02131 -0.20139 0.00350 -0.08872 91 13 C 1S 0.00291 -0.01240 -0.01504 0.02840 0.02865 92 2S 0.02903 0.01426 0.05339 -0.10069 -0.10160 93 2PX 0.01154 0.02141 -0.02902 0.09853 0.05745 94 2PY -0.00392 0.01359 -0.04941 0.01112 0.07103 95 2PZ 0.03210 -0.00220 -0.04401 -0.00025 -0.03988 96 3S -0.08877 0.13617 0.31803 -0.60060 -0.60562 97 3PX -0.08783 0.24843 0.01225 -0.02830 -0.02374 98 3PY 0.14530 0.15743 0.01149 -0.01164 -0.01927 99 3PZ -0.58455 -0.02475 0.00456 0.00187 0.00656 100 4XX 0.05274 0.14500 0.11103 -0.25298 -0.19132 101 4YY 0.02266 -0.03562 0.05070 0.20511 -0.08784 102 4ZZ -0.08545 -0.15358 -0.17643 0.07562 0.30722 103 4XY -0.04019 0.22082 0.16439 -0.35086 -0.28679 104 4XZ 0.04628 -0.03469 0.15434 0.03222 0.16296 105 4YZ 0.20176 -0.02212 -0.12742 0.00715 -0.00206 106 14 H 1S -0.02903 0.02089 -0.02037 0.01639 -0.02834 107 2S -0.33005 -0.08909 -0.04206 0.10585 0.16014 108 3PX 0.10990 -0.27920 -0.03412 0.27889 0.22767 109 3PY 0.11782 -0.11063 -0.14686 -0.05170 0.12845 110 3PZ 0.02759 -0.08832 -0.15622 0.07184 0.10376 111 15 H 1S 0.02912 0.02087 0.03631 0.01124 0.00654 112 2S 0.22022 -0.08915 -0.10963 0.11176 0.11853 113 3PX 0.00487 -0.27115 -0.14822 0.28465 0.14027 114 3PY -0.22044 -0.08918 -0.05108 -0.07231 0.14253 115 3PZ 0.15411 0.12850 0.03543 -0.06743 -0.23486 116 16 H 1S 0.01818 0.02091 -0.01497 -0.02940 0.01990 117 2S 0.11728 -0.08918 -0.04851 0.16031 0.10265 118 3PX -0.04661 -0.17339 -0.04002 0.14908 0.07150 119 3PY -0.01863 -0.25869 -0.15084 0.23246 0.23867 120 3PZ 0.29663 0.03183 -0.17036 -0.01163 -0.14126 121 17 N 1S 0.00000 -0.01240 0.00001 -0.00002 0.00000 122 2S -0.00002 -0.08179 0.00006 -0.00007 0.00001 123 2PX -0.01532 -0.00003 -0.02332 0.00732 0.04239 124 2PY 0.01866 -0.00005 0.01124 0.04760 -0.00205 125 2PZ -0.08225 0.00005 0.04156 -0.00876 0.02436 126 3S 0.00012 0.72362 -0.00058 0.00078 -0.00004 127 3PX -0.12897 -0.00031 -0.34764 0.10926 0.63280 128 3PY 0.15603 -0.00054 0.16797 0.71010 -0.03038 129 3PZ -0.69050 0.00066 0.61994 -0.13093 0.36330 130 4XX 0.15362 -0.09052 0.02898 0.40426 0.01030 131 4YY 0.10391 -0.09017 -0.04721 -0.00118 -0.07532 132 4ZZ -0.25756 -0.08970 0.01845 -0.40341 0.06502 133 4XY -0.08167 -0.00019 -0.25797 0.02651 0.38573 134 4XZ 0.02105 0.00004 0.00378 -0.03582 -0.04905 135 4YZ 0.54554 -0.00035 -0.38829 -0.01066 -0.24829 111 112 113 114 115 V V V V V Eigenvalues -- 2.66447 2.66447 2.66447 2.71301 2.71302 1 1 C 1S 0.00000 0.00001 0.00000 0.00001 0.00002 2 2S 0.00002 -0.00012 0.00000 -0.00012 -0.00020 3 2PX 0.02376 0.00773 -0.02013 -0.04813 0.05237 4 2PY -0.01721 0.00712 -0.01565 0.04135 0.03436 5 2PZ 0.01314 -0.00677 0.01511 -0.03230 -0.03388 6 3S -0.00005 0.00000 -0.00001 -0.00012 -0.00017 7 3PX -0.51278 -0.16756 0.43490 -0.00251 0.00285 8 3PY 0.37143 -0.15354 0.33759 0.00206 0.00175 9 3PZ -0.28346 0.14583 -0.32559 -0.00158 -0.00170 10 4XX 0.22038 -0.09544 0.21067 -0.18817 -0.13845 11 4YY -0.24671 0.12171 -0.27104 0.32971 0.30808 12 4ZZ 0.02632 -0.02622 0.06037 -0.14149 -0.16950 13 4XY -0.11645 -0.01824 0.05176 -0.00062 0.05395 14 4XZ 0.31566 0.10055 -0.26166 -0.31666 0.32821 15 4YZ 0.08649 -0.05052 0.11361 -0.04268 -0.07366 16 2 H 1S -0.01633 -0.01831 0.04466 0.00122 -0.00513 17 2S -0.12174 -0.13656 0.33300 -0.01661 0.06915 18 3PX 0.21897 -0.05831 0.12767 -0.12147 -0.02016 19 3PY -0.31020 0.07724 -0.16796 0.12555 0.21293 20 3PZ 0.31951 0.01246 -0.04707 -0.18499 0.17203 21 3 H 1S -0.03361 0.01574 -0.03492 0.00381 0.00361 22 2S -0.25064 0.11728 -0.26022 -0.05134 -0.04875 23 3PX 0.39695 0.11614 -0.31492 -0.18531 0.17204 24 3PY 0.08944 -0.05692 0.12906 -0.12666 -0.13748 25 3PZ 0.03023 -0.02390 0.05492 -0.14141 -0.14546 26 4 H 1S 0.04996 0.00259 -0.00972 -0.00504 0.00147 27 2S 0.37240 0.01930 -0.07279 0.06807 -0.02020 28 3PX -0.12996 0.10089 -0.22489 0.05849 0.11817 29 3PY -0.13115 0.12516 -0.28100 0.21500 0.10235 30 3PZ -0.08117 -0.12677 0.30067 0.15956 -0.20127 31 5 C 1S 0.00000 0.00000 -0.00001 -0.00003 -0.00001 32 2S -0.00009 0.00002 0.00007 0.00024 0.00005 33 2PX -0.00764 -0.03102 -0.00382 0.05194 -0.04864 34 2PY 0.01887 -0.00711 0.01938 0.04249 0.04517 35 2PZ 0.01073 -0.00389 0.01100 0.02377 0.02582 36 3S 0.00009 -0.00005 0.00009 0.00028 0.00009 37 3PX 0.16486 0.66889 0.08322 0.00247 -0.00240 38 3PY -0.40705 0.15367 -0.41838 0.00224 0.00239 39 3PZ -0.23181 0.08434 -0.23786 0.00125 0.00135 40 4XX -0.19947 0.13559 -0.21217 -0.18873 -0.13789 41 4YY 0.27123 -0.14567 0.28387 0.33052 0.30786 42 4ZZ -0.07175 0.01008 -0.07174 -0.14191 -0.16999 43 4XY 0.08460 0.17836 0.06214 -0.00726 0.06072 44 4XZ 0.11423 0.36502 0.06926 -0.31619 0.32815 45 4YZ 0.01640 -0.03545 0.02027 -0.03865 -0.06985 46 6 H 1S -0.02902 -0.03395 -0.02454 0.00125 -0.00512 47 2S -0.21645 -0.25297 -0.18300 -0.01652 0.06896 48 3PX 0.16114 -0.16672 0.18132 0.13404 0.03788 49 3PY 0.18389 -0.25458 0.21496 0.14804 0.17148 50 3PZ 0.00051 -0.26438 0.03398 0.15761 -0.21103 51 7 H 1S 0.03362 -0.01572 0.03490 0.00381 0.00361 52 2S 0.25069 -0.11736 0.26033 -0.05159 -0.04894 53 3PX -0.14383 -0.49125 -0.08916 0.17459 -0.18290 54 3PY -0.09143 0.07035 -0.09787 -0.11213 -0.08924 55 3PZ 0.06827 -0.01385 0.06895 0.16539 0.16826 56 8 H 1S -0.00460 0.04968 -0.01039 -0.00505 0.00151 57 2S -0.03424 0.37032 -0.07735 0.06787 -0.02008 58 3PX -0.17354 0.02417 -0.17097 -0.04004 -0.10634 59 3PY 0.29328 0.03864 0.27939 0.18310 0.15062 60 3PZ 0.15088 0.19834 0.12241 -0.19994 0.17601 61 9 C 1S 0.00000 -0.00001 0.00001 0.00000 0.00000 62 2S 0.00000 0.00004 -0.00009 0.00005 -0.00003 63 2PX -0.00916 0.01171 0.01304 -0.03351 -0.02818 64 2PY -0.01315 0.01416 0.01646 -0.04527 -0.03331 65 2PZ -0.02731 -0.01521 -0.00751 -0.04356 0.05629 66 3S -0.00003 0.00028 -0.00016 -0.00001 -0.00003 67 3PX 0.19794 -0.25143 -0.28233 -0.00177 -0.00142 68 3PY 0.28408 -0.30628 -0.35410 -0.00235 -0.00165 69 3PZ 0.58894 0.32845 0.16242 -0.00211 0.00300 70 4XX -0.05657 0.03799 0.04910 -0.18325 -0.13354 71 4YY 0.13953 -0.25158 -0.26813 0.32917 0.30850 72 4ZZ -0.08297 0.21354 0.21908 -0.14595 -0.17496 73 4XY 0.00786 -0.09259 -0.08796 -0.00238 0.05896 74 4XZ -0.37791 -0.15719 -0.05435 -0.31725 0.32775 75 4YZ -0.16029 -0.00521 0.03416 -0.04420 -0.06869 76 10 H 1S -0.04994 -0.00260 0.00973 -0.00504 0.00146 77 2S -0.37236 -0.01935 0.07262 0.06799 -0.02019 78 3PX 0.17310 0.20684 0.14751 0.17430 -0.18688 79 3PY -0.02701 0.24106 0.22742 -0.20379 -0.10568 80 3PZ 0.04276 -0.22278 -0.21451 0.05628 0.13743 81 11 H 1S 0.02902 0.03394 0.02454 0.00125 -0.00509 82 2S 0.21632 0.25308 0.18296 -0.01651 0.06904 83 3PX -0.31314 -0.00604 0.07365 -0.18674 0.18083 84 3PY -0.26276 0.16903 0.22537 -0.13986 -0.20533 85 3PZ -0.13161 0.11510 0.14149 -0.10127 -0.02294 86 12 H 1S 0.02093 -0.03136 -0.03428 0.00381 0.00364 87 2S 0.15605 -0.23378 -0.25554 -0.05150 -0.04884 88 3PX -0.04759 0.03753 0.04633 -0.16051 -0.13952 89 3PY 0.02051 -0.11996 -0.11717 0.11009 0.13888 90 3PZ -0.46920 -0.20362 -0.08095 -0.18024 0.17589 91 13 C 1S -0.00001 0.00000 0.00000 0.00002 -0.00002 92 2S 0.00008 0.00002 0.00008 -0.00017 0.00020 93 2PX -0.00695 0.01159 0.01092 0.02971 0.02442 94 2PY 0.01151 -0.01417 -0.02017 -0.03855 -0.04627 95 2PZ 0.00343 0.02588 -0.01858 0.05203 -0.04824 96 3S -0.00001 -0.00014 0.00000 -0.00017 0.00014 97 3PX 0.15009 -0.25002 -0.23534 0.00159 0.00122 98 3PY -0.24843 0.30648 0.43461 -0.00206 -0.00225 99 3PZ -0.07393 -0.55845 0.40109 0.00282 -0.00244 100 4XX 0.03548 -0.07831 -0.04759 -0.18373 -0.13363 101 4YY -0.16366 0.27568 0.25538 0.33059 0.30770 102 4ZZ 0.12815 -0.19736 -0.20781 -0.14679 -0.17416 103 4XY 0.02398 -0.06738 -0.02612 -0.00603 0.05505 104 4XZ -0.05171 -0.30886 0.24635 -0.31611 0.32805 105 4YZ 0.05731 0.09119 -0.16797 -0.03761 -0.07544 106 14 H 1S 0.00459 -0.04966 0.01037 -0.00502 0.00150 107 2S 0.03423 -0.37039 0.07740 0.06821 -0.02021 108 3PX -0.08585 -0.11928 0.23978 -0.19241 0.17526 109 3PY 0.17856 -0.11434 -0.34875 -0.19415 -0.14756 110 3PZ 0.10434 -0.09234 -0.19330 -0.01620 -0.11217 111 15 H 1S 0.01632 0.01833 -0.04466 0.00121 -0.00511 112 2S 0.12173 0.13652 -0.33291 -0.01656 0.06886 113 3PX -0.02257 0.28697 -0.06404 0.17386 -0.19880 114 3PY 0.11329 -0.30951 -0.13403 -0.13339 -0.17923 115 3PZ -0.10704 0.23472 0.14997 0.12858 0.06173 116 16 H 1S -0.02094 0.03135 0.03429 0.00380 0.00364 117 2S -0.15597 0.23390 0.25549 -0.05149 -0.04883 118 3PX -0.03382 0.06930 0.04728 0.17157 0.14997 119 3PY -0.05645 0.13346 0.07090 0.12850 0.08784 120 3PZ 0.07272 0.38689 -0.33669 0.15588 -0.19890 121 17 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00001 0.00003 -0.00002 -0.00002 0.00002 123 2PX 0.00001 -0.00002 0.00003 -0.00001 0.00001 124 2PY 0.00000 0.00002 -0.00001 0.00000 -0.00001 125 2PZ -0.00001 0.00001 0.00002 0.00001 0.00000 126 3S -0.00001 -0.00009 0.00009 0.00000 -0.00001 127 3PX -0.00003 0.00025 -0.00022 0.00012 -0.00014 128 3PY 0.00002 -0.00018 0.00017 0.00009 -0.00010 129 3PZ 0.00002 -0.00003 -0.00009 -0.00026 -0.00015 130 4XX -0.00003 -0.00007 0.00007 -0.18807 -0.13768 131 4YY 0.00000 0.00000 -0.00001 0.33418 0.31179 132 4ZZ 0.00001 0.00006 -0.00006 -0.14608 -0.17414 133 4XY -0.00002 0.00011 -0.00012 -0.00392 0.05770 134 4XZ 0.00000 -0.00003 -0.00002 -0.32038 0.33219 135 4YZ 0.00001 0.00004 0.00002 -0.04097 -0.07254 116 117 118 119 120 V V V V V Eigenvalues -- 2.75313 2.75314 2.75315 2.96037 3.03808 1 1 C 1S 0.03255 -0.04186 0.01998 -0.06181 -0.00267 2 2S -0.21206 0.27293 -0.13022 0.46635 0.02091 3 2PX 0.00934 -0.01176 -0.06169 -0.01179 0.13039 4 2PY -0.08893 0.03664 -0.02906 -0.13556 -0.06936 5 2PZ -0.02641 0.10143 -0.03327 -0.15632 0.03556 6 3S -0.39946 0.51355 -0.24523 0.42213 0.01810 7 3PX 0.04967 -0.06331 -0.23432 -0.00546 0.04240 8 3PY -0.19864 -0.05024 -0.02134 -0.06268 -0.02944 9 3PZ 0.07010 0.17476 -0.02421 -0.07225 0.00411 10 4XX -0.08873 -0.26875 0.08388 0.09243 0.02140 11 4YY 0.35385 0.25585 0.01187 -0.08664 0.04698 12 4ZZ -0.17234 -0.10653 -0.03877 -0.14611 -0.07762 13 4XY 0.01316 0.04074 0.01838 -0.01814 -0.12626 14 4XZ -0.11550 0.13075 0.40946 -0.02091 -0.05568 15 4YZ -0.18410 0.09794 -0.09790 -0.24026 0.01858 16 2 H 1S 0.01801 -0.04261 -0.00621 -0.17693 0.03129 17 2S 0.04877 -0.19080 -0.08345 -0.14787 0.03984 18 3PX -0.06860 -0.24999 0.02748 -0.31668 0.04290 19 3PY 0.23908 0.09783 -0.01070 -0.20182 0.05436 20 3PZ -0.14387 0.08814 0.24660 0.03015 -0.04988 21 3 H 1S 0.04218 -0.01398 0.01439 -0.17694 0.02913 22 2S 0.20770 -0.00279 0.05191 -0.14788 0.03689 23 3PX -0.09294 0.08497 0.32162 -0.00145 -0.04549 24 3PY -0.27821 -0.06995 -0.06703 0.18434 -0.04933 25 3PZ 0.02285 -0.12855 0.03041 -0.32857 0.04628 26 4 H 1S 0.00815 -0.03119 0.03377 -0.17694 -0.08263 27 2S -0.01596 -0.11577 0.17921 -0.14787 -0.10890 28 3PX 0.10093 0.24243 -0.08683 0.29640 0.16043 29 3PY 0.21207 0.09486 0.07039 -0.23232 -0.09131 30 3PZ -0.01715 -0.08107 -0.28597 0.01034 0.04417 31 5 C 1S -0.05280 -0.01911 -0.00759 -0.06181 0.04579 32 2S 0.34423 0.12440 0.04943 0.46634 -0.35889 33 2PX 0.01510 -0.02040 -0.05786 0.00078 0.13036 34 2PY 0.07669 -0.02621 0.02974 -0.10231 0.06993 35 2PZ -0.10127 -0.06713 -0.00365 0.18022 -0.18056 36 3S 0.64782 0.23459 0.09310 0.42214 -0.31064 37 3PX 0.06083 -0.07940 -0.22727 0.00037 0.04233 38 3PY 0.11682 -0.16972 0.09014 -0.04728 0.10840 39 3PZ -0.07228 -0.14617 0.03226 0.08331 -0.20988 40 4XX -0.09348 -0.27989 0.02465 0.09379 -0.09294 41 4YY -0.20600 0.36948 -0.15056 -0.00895 0.03061 42 4ZZ 0.14886 -0.14401 0.10427 -0.22516 0.22086 43 4XY 0.00312 0.01639 -0.06907 0.00091 -0.11569 44 4XZ 0.10375 -0.11884 -0.41145 -0.00161 0.07669 45 4YZ -0.15967 -0.11481 0.01878 0.20902 -0.23485 46 6 H 1S -0.03840 -0.01882 0.01872 -0.17694 0.06496 47 2S -0.13984 -0.08278 0.13924 -0.14787 0.10295 48 3PX 0.07790 0.25292 -0.07315 0.29659 -0.11593 49 3PY -0.16833 0.20822 0.00341 -0.23191 0.09194 50 3PZ -0.10762 0.06271 0.24790 0.01346 -0.04718 51 7 H 1S -0.04382 0.00890 -0.01335 -0.17693 0.13724 52 2S -0.17536 0.09935 -0.07149 -0.14786 0.19736 53 3PX -0.06758 0.08779 0.32697 0.02132 -0.06207 54 3PY 0.21485 -0.17515 0.08479 0.24502 -0.20486 55 3PZ 0.05494 0.12887 -0.03514 0.28535 -0.22877 56 8 H 1S -0.02853 -0.03023 -0.02130 -0.17694 0.17896 57 2S -0.07501 -0.15774 -0.12381 -0.14787 0.25169 58 3PX -0.07961 -0.25130 0.00273 -0.31648 0.33577 59 3PY -0.11596 0.18154 -0.18122 -0.20165 0.22627 60 3PZ 0.02362 -0.06644 -0.26520 0.03331 0.00677 61 9 C 1S 0.02082 0.01813 -0.04949 -0.06181 -0.09168 62 2S -0.13571 -0.11817 0.32255 0.46635 0.71851 63 2PX -0.04159 -0.07012 0.07876 -0.16342 -0.28186 64 2PY 0.03029 -0.02023 -0.08966 0.12730 0.26249 65 2PZ 0.05713 -0.01102 0.02485 -0.00647 0.03066 66 3S -0.25540 -0.22249 0.60726 0.42212 0.62190 67 3PX -0.04711 -0.17425 0.03294 -0.07554 -0.36587 68 3PY 0.02838 -0.15841 -0.13693 0.05885 0.29915 69 3PZ 0.22916 -0.03929 0.08662 -0.00299 -0.00069 70 4XX -0.02108 0.18029 0.11878 -0.16842 -0.39189 71 4YY -0.03819 -0.38833 -0.20124 -0.06529 -0.12206 72 4ZZ 0.11864 0.25976 -0.05868 0.09339 0.19659 73 4XY 0.03106 0.03642 -0.21260 0.23584 0.48539 74 4XZ -0.41218 0.11106 -0.12048 -0.01201 -0.04286 75 4YZ 0.01756 0.07292 0.02463 0.00935 0.06220 76 10 H 1S -0.00369 0.02924 -0.03622 -0.17694 -0.28140 77 2S -0.06861 0.15340 -0.13250 -0.14788 -0.40364 78 3PX 0.24633 -0.05170 0.15065 0.01980 0.04871 79 3PY 0.04759 0.15740 0.17667 0.24712 0.40853 80 3PZ -0.06671 -0.27195 0.03699 0.28369 0.48450 81 11 H 1S 0.03576 0.01871 -0.02348 -0.17694 -0.24198 82 2S 0.19051 0.08431 -0.04880 -0.14787 -0.35223 83 3PX -0.27072 0.10646 -0.02183 -0.00291 -0.01859 84 3PY -0.03670 0.23302 0.13440 0.18691 0.26310 85 3PZ 0.12696 0.21531 -0.05290 -0.32708 -0.48054 86 12 H 1S 0.01161 -0.00990 -0.04413 -0.17693 -0.23975 87 2S 0.03194 -0.10373 -0.18441 -0.14786 -0.34929 88 3PX 0.03823 0.10771 -0.07198 -0.31805 -0.46315 89 3PY -0.01197 -0.18457 -0.22949 -0.19946 -0.28229 90 3PZ -0.32077 0.09981 -0.07813 0.03147 0.02958 91 13 C 1S -0.00056 0.04284 0.03709 -0.06181 0.04856 92 2S 0.00354 -0.27920 -0.24175 0.46632 -0.38058 93 2PX 0.01419 0.10598 0.05145 0.17442 -0.10226 94 2PY -0.01544 0.02074 0.08587 0.11054 -0.20740 95 2PZ 0.05955 -0.02169 0.00847 -0.01742 0.07026 96 3S 0.00696 -0.52571 -0.45506 0.42210 -0.32942 97 3PX 0.05910 0.16101 -0.01902 0.08061 -0.18803 98 3PY -0.05890 -0.08039 0.19724 0.05109 -0.16615 99 3PZ 0.23367 -0.05975 0.05585 -0.00808 0.03859 100 4XX 0.10857 0.05511 -0.19356 -0.20491 0.33951 101 4YY -0.17694 -0.21019 0.35023 -0.02621 -0.01447 102 4ZZ 0.06684 0.27725 -0.05088 0.09081 -0.15695 103 4XY 0.03136 -0.17131 -0.09728 -0.21862 0.17432 104 4XZ 0.40869 -0.08336 0.14940 0.03447 -0.01404 105 4YZ -0.00808 0.07195 -0.05368 0.02186 0.01873 106 14 H 1S 0.02408 0.03218 0.02374 -0.17693 0.18507 107 2S 0.15944 0.12000 0.07694 -0.14785 0.26086 108 3PX 0.24947 -0.04087 0.12888 0.00018 0.01624 109 3PY 0.02999 0.13361 -0.24719 0.18675 -0.17191 110 3PZ 0.10129 0.23023 -0.02220 -0.32715 0.38149 111 15 H 1S -0.01535 0.04273 0.01097 -0.17693 0.14577 112 2S -0.09952 0.18944 -0.00693 -0.14785 0.20944 113 3PX -0.26830 0.07685 -0.03278 0.02310 -0.03462 114 3PY 0.16540 0.04424 -0.18811 0.24695 -0.18370 115 3PZ -0.05944 -0.26527 0.08093 0.28355 -0.27460 116 16 H 1S -0.00995 0.01500 0.04309 -0.17693 0.07339 117 2S -0.06404 0.00715 0.20406 -0.14786 0.11507 118 3PX -0.04924 -0.13106 0.00057 0.29816 -0.15724 119 3PY -0.12941 -0.03198 0.26010 -0.22997 0.07147 120 3PZ -0.30594 0.09359 -0.12941 0.01150 -0.01658 121 17 N 1S 0.00000 0.00000 0.00000 -0.03841 0.00000 122 2S 0.00000 0.00001 0.00003 0.19027 -0.00001 123 2PX 0.01049 -0.01335 -0.03830 0.00000 -0.10879 124 2PY -0.00958 -0.03925 0.01105 -0.00001 0.04915 125 2PZ 0.03940 -0.00600 0.01288 0.00000 -0.03894 126 3S 0.00006 0.00002 -0.00006 0.07012 0.00002 127 3PX -0.15641 0.19882 0.57056 -0.00001 -0.31115 128 3PY 0.14258 0.58487 -0.16469 0.00001 0.14054 129 3PZ -0.58712 0.08910 -0.19199 -0.00001 -0.11135 130 4XX 0.15093 0.49408 -0.05273 -0.04998 0.09054 131 4YY 0.10389 -0.04207 -0.01696 -0.04998 0.04304 132 4ZZ -0.25485 -0.45205 0.06968 -0.04999 -0.13359 133 4XY -0.12412 0.12286 0.56914 -0.00001 -0.30520 134 4XZ 0.02449 -0.06087 -0.04124 -0.00001 0.02617 135 4YZ 0.52754 -0.20257 0.17055 0.00001 0.09890 121 122 123 124 125 V V V V V Eigenvalues -- 3.03808 3.03808 3.20559 3.20559 3.20560 1 1 C 1S -0.09475 0.02578 0.00000 0.00001 0.00000 2 2S 0.74263 -0.20201 0.00001 -0.00003 -0.00005 3 2PX -0.00609 0.07999 -0.32616 0.38916 -0.18816 4 2PY -0.23169 0.16292 0.33938 0.20853 -0.09845 5 2PZ -0.32278 -0.00472 -0.26970 -0.21020 0.09964 6 3S 0.64276 -0.17487 0.00002 -0.00006 0.00014 7 3PX -0.02235 0.03187 -0.37527 0.44794 -0.21649 8 3PY -0.31039 0.11740 0.39053 0.23992 -0.11328 9 3PZ -0.37628 0.07185 -0.31033 -0.24187 0.11467 10 4XX 0.17855 -0.11219 -0.36804 -0.32066 0.15211 11 4YY -0.21600 -0.01259 -0.06070 0.02499 -0.01225 12 4ZZ -0.29059 0.21399 0.42872 0.29572 -0.13988 13 4XY -0.05558 -0.06066 0.43516 -0.47783 0.23119 14 4XZ -0.05068 -0.01152 -0.04707 0.08652 -0.04171 15 4YZ -0.53786 0.10038 -0.28233 -0.17959 0.08492 16 2 H 1S -0.24696 0.13408 -0.06963 0.44838 -0.21538 17 2S -0.35999 0.18522 -0.06705 0.43210 -0.20754 18 3PX -0.46417 0.27446 -0.06992 0.54006 -0.25687 19 3PY -0.30948 0.12408 -0.07191 0.33743 -0.16561 20 3PZ 0.04198 -0.04342 0.02360 -0.04970 0.02675 21 3 H 1S -0.28115 0.00828 -0.39610 -0.27933 0.13220 22 2S -0.40453 0.02102 -0.38160 -0.26906 0.12734 23 3PX -0.00698 -0.02165 0.01526 -0.02342 0.00622 24 3PY 0.32231 0.02521 0.27673 0.19685 -0.09294 25 3PZ -0.54743 0.03877 -0.49176 -0.34567 0.16378 26 4 H 1S -0.26061 0.07223 0.46574 -0.16903 0.08320 27 2S -0.37775 0.10454 0.44869 -0.16298 0.08020 28 3PX 0.45696 -0.15398 -0.52807 0.17861 -0.08550 29 3PY -0.37203 0.06949 0.40151 -0.16174 0.08264 30 3PZ 0.02391 0.02353 -0.01369 0.01982 -0.01253 31 5 C 1S 0.00915 -0.08643 0.00000 0.00000 0.00000 32 2S -0.07170 0.67737 0.00002 -0.00004 0.00003 33 2PX 0.02443 0.07340 0.08777 -0.36670 -0.38999 34 2PY 0.14836 -0.17722 -0.37684 -0.24460 0.14365 35 2PZ 0.04024 0.31375 -0.21431 -0.13733 0.08326 36 3S -0.06204 0.58630 0.00002 0.00006 -0.00007 37 3PX 0.00795 0.02541 0.10108 -0.42189 -0.44879 38 3PY 0.06593 -0.21955 -0.43368 -0.28149 0.16527 39 3PZ -0.01679 0.38722 -0.24664 -0.15805 0.09580 40 4XX -0.08004 0.17564 0.38695 0.31831 -0.09101 41 4YY -0.05419 -0.02089 -0.07071 -0.09687 -0.01594 42 4ZZ 0.16592 -0.45394 -0.31631 -0.22147 0.10694 43 4XY -0.01035 -0.06003 -0.18339 0.41913 0.52282 44 4XZ 0.02115 0.03873 -0.03644 -0.05449 -0.01206 45 4YZ 0.05721 0.42027 -0.34442 -0.25938 0.10124 46 6 H 1S 0.05585 -0.26948 -0.28870 0.14076 0.38622 47 2S 0.07650 -0.38603 -0.27827 0.13554 0.37209 48 3PX -0.12931 0.47706 0.33456 -0.14690 -0.42984 49 3PY 0.03743 -0.37818 -0.23897 0.13797 0.34308 50 3PZ -0.00578 -0.00203 0.02133 0.00170 -0.01532 51 7 H 1S -0.04915 -0.24228 0.39603 0.27934 -0.13227 52 2S -0.06051 -0.35052 0.38163 0.26918 -0.12741 53 3PX 0.00158 0.00698 -0.04049 -0.00201 0.02852 54 3PY 0.10615 0.35969 -0.36782 -0.26076 0.12211 55 3PZ 0.05137 0.41400 -0.42592 -0.30130 0.14177 56 8 H 1S 0.06941 -0.20768 -0.10728 -0.42001 -0.25397 57 2S 0.09426 -0.30536 -0.10331 -0.40462 -0.24469 58 3PX 0.15726 -0.39468 -0.13728 -0.50623 -0.29544 59 3PY 0.04194 -0.25023 -0.06645 -0.31424 -0.20855 60 3PZ -0.00689 0.06335 0.02173 0.05430 0.02229 61 9 C 1S 0.03443 -0.00771 0.00001 0.00000 0.00000 62 2S -0.26987 0.06042 -0.00005 -0.00003 0.00001 63 2PX 0.17986 0.03682 0.13451 -0.02621 0.30408 64 2PY 0.00165 0.09368 0.19563 -0.04307 0.37830 65 2PZ 0.09188 -0.11718 0.44858 -0.18905 -0.23850 66 3S -0.23358 0.05229 -0.00010 0.00003 -0.00007 67 3PX 0.16181 -0.01082 0.15477 -0.03017 0.34993 68 3PY -0.07933 0.04875 0.22515 -0.04952 0.43535 69 3PZ 0.03433 -0.03953 0.51624 -0.21752 -0.27450 70 4XX 0.03811 -0.12785 -0.17408 0.02725 -0.47331 71 4YY 0.12439 0.02807 0.10311 -0.04197 -0.03713 72 4ZZ -0.04330 0.07310 0.07112 0.01485 0.51048 73 4XY -0.23409 -0.00517 -0.10264 0.00987 -0.35750 74 4XZ -0.02394 0.05608 0.08315 -0.02715 0.05277 75 4YZ 0.08361 -0.09608 0.61463 -0.24626 -0.17011 76 10 H 1S 0.02786 -0.00256 -0.46561 0.16923 -0.08318 77 2S 0.05007 -0.00633 -0.44864 0.16296 -0.08014 78 3PX 0.02595 -0.03492 0.03928 -0.01298 -0.00790 79 3PY -0.06922 -0.02167 0.43751 -0.15737 0.05992 80 3PZ -0.02901 0.03003 0.49699 -0.18210 0.10574 81 11 H 1S 0.11234 -0.09371 0.28876 -0.14070 -0.38615 82 2S 0.16020 -0.12536 0.27822 -0.13560 -0.37207 83 3PX -0.03279 0.02922 -0.01024 0.00013 -0.01246 84 3PY -0.15405 0.07207 -0.21979 0.10072 0.25933 85 3PZ 0.20408 -0.19971 0.34823 -0.17332 -0.48525 86 12 H 1S 0.14644 0.03209 0.17679 -0.02868 0.46931 87 2S 0.20484 0.03877 0.17031 -0.02767 0.45221 88 3PX 0.25917 0.04265 0.21131 -0.03393 0.56362 89 3PY 0.19853 0.06913 0.13175 -0.02034 0.35659 90 3PZ -0.06235 0.02735 -0.04380 0.01767 -0.04656 91 13 C 1S 0.05118 0.06836 0.00000 -0.00001 0.00000 92 2S -0.40109 -0.53579 -0.00006 0.00002 0.00003 93 2PX -0.22143 -0.25732 0.10358 0.00349 0.27387 94 2PY -0.03351 -0.14177 -0.15793 0.07899 -0.42332 95 2PZ 0.11038 -0.08295 0.03528 0.53633 0.05578 96 3S -0.34717 -0.46373 0.00010 0.00008 -0.00002 97 3PX -0.23565 -0.30205 0.11925 0.00405 0.31519 98 3PY -0.11410 -0.18446 -0.18183 0.09082 -0.48717 99 3PZ 0.05264 -0.00561 0.04061 0.61725 0.06413 100 4XX 0.17785 0.30381 0.15509 -0.02527 0.41197 101 4YY 0.08663 0.04133 0.02779 0.11385 0.06553 102 4ZZ -0.08732 -0.10847 -0.18285 -0.08867 -0.47754 103 4XY 0.31740 0.35079 -0.14848 0.04992 -0.39639 104 4XZ 0.01025 -0.11005 0.00006 -0.00485 0.00052 105 4YZ 0.05773 -0.12770 0.01220 0.68489 -0.01564 106 14 H 1S 0.16334 0.13796 0.10714 0.41981 0.25404 107 2S 0.23345 0.20722 0.10325 0.40459 0.24475 108 3PX 0.03089 -0.03326 -0.00131 0.00823 -0.00984 109 3PY -0.20899 -0.15987 -0.07261 -0.30767 -0.16045 110 3PZ 0.30510 0.27056 0.13430 0.51298 0.32508 111 15 H 1S 0.07884 0.22912 0.06950 -0.44842 0.21523 112 2S 0.12322 0.32618 0.06697 -0.43201 0.20744 113 3PX -0.04137 0.00308 -0.01235 0.03130 -0.02857 114 3PY -0.13707 -0.34697 -0.05565 0.42656 -0.18586 115 3PZ -0.11773 -0.38440 -0.08208 0.47454 -0.24314 116 16 H 1S 0.18383 0.20195 -0.17662 0.02866 -0.46925 117 2S 0.26027 0.29068 -0.17021 0.02749 -0.45217 118 3PX -0.31235 -0.35447 0.19873 -0.03327 0.52768 119 3PY 0.27090 0.28892 -0.15388 0.02225 -0.40996 120 3PZ -0.04811 0.02060 0.01079 -0.02937 0.01771 121 17 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S -0.00001 0.00000 0.00000 0.00002 0.00000 123 2PX -0.02046 -0.05927 0.00000 0.00000 0.00000 124 2PY -0.10153 -0.05516 0.00000 0.00000 0.00000 125 2PZ -0.07099 0.09598 0.00000 0.00000 0.00000 126 3S -0.00001 -0.00002 -0.00002 -0.00004 0.00002 127 3PX -0.05852 -0.16948 -0.00018 -0.00026 -0.00002 128 3PY -0.29043 -0.15770 0.00009 0.00018 0.00005 129 3PZ -0.20298 0.27453 0.00000 -0.00009 0.00013 130 4XX -0.22959 -0.17502 0.00002 0.00006 0.00002 131 4YY 0.04305 -0.02604 0.00004 0.00000 -0.00002 132 4ZZ 0.18656 0.20108 -0.00006 -0.00010 -0.00001 133 4XY -0.01274 -0.16433 -0.00009 -0.00015 -0.00002 134 4XZ 0.03145 0.01943 0.00002 0.00001 0.00004 135 4YZ 0.24796 -0.21680 -0.00001 0.00004 -0.00006 126 127 128 129 130 V V V V V Eigenvalues -- 3.23361 3.23362 3.23363 3.32490 3.32491 1 1 C 1S -0.02340 -0.01032 0.01916 -0.00001 0.00000 2 2S -0.00483 -0.00213 0.00394 0.00008 0.00001 3 2PX -0.28498 -0.09536 -0.41856 0.28525 0.31050 4 2PY -0.03917 0.40684 -0.04609 0.22436 -0.22751 5 2PZ 0.24884 -0.26048 -0.08670 -0.21604 0.17388 6 3S 0.38921 0.17164 -0.31864 0.00000 0.00004 7 3PX -0.17930 -0.05908 -0.28251 0.22411 0.24396 8 3PY 0.07039 0.31026 -0.10911 0.17628 -0.17879 9 3PZ 0.27479 -0.12261 -0.14785 -0.16975 0.13665 10 4XX 0.05127 -0.52677 0.16866 -0.35622 0.24518 11 4YY -0.06560 -0.07471 -0.00858 -0.03709 0.10617 12 4ZZ -0.21442 0.50067 0.02719 0.39318 -0.35139 13 4XY 0.39332 0.16200 0.53983 -0.41411 -0.47986 14 4XZ -0.04547 0.00778 -0.08382 0.03196 0.00481 15 4YZ 0.28450 -0.24745 -0.15821 -0.21334 0.21561 16 2 H 1S -0.28883 0.15188 -0.35626 0.37132 0.12323 17 2S -0.17447 0.09786 -0.22820 0.31863 0.10573 18 3PX -0.29923 0.19122 -0.45660 0.46096 0.14806 19 3PY -0.19106 0.14167 -0.30128 0.27620 0.09854 20 3PZ 0.02928 -0.01631 0.02029 -0.06001 -0.02552 21 3 H 1S 0.22112 -0.42702 -0.04472 -0.29241 0.26000 22 2S 0.14480 -0.26452 -0.03317 -0.25092 0.22311 23 3PX -0.00504 -0.00577 -0.01204 -0.00698 -0.00665 24 3PY -0.15991 0.27404 0.04222 0.22374 -0.19830 25 3PZ 0.32906 -0.51246 -0.09797 -0.36226 0.32252 26 4 H 1S 0.17971 0.32443 0.30932 -0.07885 -0.38323 27 2S 0.11884 0.20583 0.18846 -0.06764 -0.32887 28 3PX -0.23885 -0.36799 -0.31228 0.08704 0.44752 29 3PY 0.19301 0.31203 0.24142 -0.07442 -0.33176 30 3PZ 0.01229 -0.00378 -0.00576 0.01249 0.03278 31 5 C 1S 0.01932 -0.02438 -0.00728 0.00000 0.00000 32 2S 0.00398 -0.00499 -0.00152 0.00002 -0.00001 33 2PX -0.27246 -0.08882 -0.42888 -0.26161 -0.33164 34 2PY 0.20713 0.35461 -0.20589 0.28790 -0.22809 35 2PZ 0.25720 0.02693 -0.16715 0.16456 -0.12805 36 3S -0.32142 0.40550 0.12118 0.00000 -0.00005 37 3PX -0.17896 -0.05905 -0.28254 -0.20557 -0.26061 38 3PY 0.07647 0.30922 -0.11294 0.22618 -0.17921 39 3PZ 0.27496 -0.11544 -0.14984 0.12929 -0.10060 40 4XX -0.10709 -0.47292 0.26846 -0.28723 0.31938 41 4YY 0.10263 -0.06235 -0.13004 -0.01612 -0.05747 42 4ZZ 0.19337 0.29690 -0.20960 0.30332 -0.26190 43 4XY 0.41669 0.17218 0.52557 0.44558 0.44181 44 4XZ 0.00246 0.02503 -0.07061 -0.03059 -0.11208 45 4YZ 0.35643 0.11958 -0.30680 0.30111 -0.28806 46 6 H 1S 0.33864 0.27225 0.21099 0.37135 0.12330 47 2S 0.20675 0.17707 0.13403 0.31864 0.10586 48 3PX -0.34054 -0.33635 -0.25102 -0.43320 -0.13827 49 3PY 0.27145 0.28211 0.18874 0.32363 0.11485 50 3PZ -0.01776 -0.03495 -0.02745 -0.00029 0.00405 51 7 H 1S -0.30131 -0.25525 0.27817 -0.29241 0.25995 52 2S -0.19381 -0.15324 0.17605 -0.25091 0.22307 53 3PX 0.01852 0.01454 -0.03390 0.03074 -0.01448 54 3PY 0.28885 0.20130 -0.25458 0.28966 -0.25814 55 3PZ 0.37038 0.23075 -0.31989 0.31064 -0.27657 56 8 H 1S -0.12980 0.09970 -0.45434 -0.07895 -0.38322 57 2S -0.08650 0.06907 -0.28241 -0.06777 -0.32886 58 3PX -0.19063 0.15533 -0.52128 -0.09371 -0.47626 59 3PY -0.11834 0.11698 -0.34104 -0.06724 -0.28931 60 3PZ 0.03840 -0.02838 0.06795 0.00177 0.02968 61 9 C 1S 0.01673 0.02276 0.01493 0.00000 0.00000 62 2S 0.00344 0.00471 0.00307 -0.00003 0.00005 63 2PX -0.14108 0.08824 -0.31250 -0.18341 0.18396 64 2PY 0.01046 0.33523 -0.26118 -0.21965 0.25068 65 2PZ 0.42903 -0.17627 -0.22553 0.31070 0.28586 66 3S -0.27839 -0.37861 -0.24842 -0.00004 -0.00003 67 3PX -0.17587 -0.05469 -0.27978 -0.14411 0.14451 68 3PY 0.07141 0.30858 -0.11437 -0.17258 0.19698 69 3PZ 0.27924 -0.12056 -0.15150 0.24408 0.22463 70 4XX 0.11829 -0.33864 0.36459 0.37091 -0.33072 71 4YY 0.13743 0.04153 -0.03139 0.01650 0.12951 72 4ZZ -0.09216 0.51957 -0.18721 -0.38736 0.20113 73 4XY 0.22678 -0.09138 0.35449 0.26380 -0.20459 74 4XZ 0.01612 0.03039 -0.08831 -0.06285 0.03860 75 4YZ 0.54517 -0.13259 -0.39047 0.37576 0.50224 76 10 H 1S -0.31084 -0.07969 0.36099 -0.07898 -0.38321 77 2S -0.19908 -0.05605 0.22198 -0.06772 -0.32885 78 3PX 0.00251 0.00058 -0.02182 0.01492 0.04796 79 3PY 0.31661 0.11965 -0.31914 0.07933 0.35492 80 3PZ 0.35773 0.11310 -0.35430 0.08245 0.42792 81 11 H 1S 0.37042 -0.30413 -0.06060 0.37137 0.12325 82 2S 0.22739 -0.19654 -0.04201 0.31864 0.10580 83 3PX 0.01057 -0.02067 -0.01609 -0.01275 -0.00980 84 3PY -0.24235 0.25444 0.05520 -0.25531 -0.09212 85 3PZ 0.42186 -0.40862 -0.10555 0.47654 0.15400 86 12 H 1S -0.13962 0.27493 -0.37184 -0.29239 0.25999 87 2S -0.09199 0.16593 -0.23680 -0.25092 0.22306 88 3PX -0.20563 0.28484 -0.48477 -0.35002 0.31074 89 3PY -0.11120 0.17918 -0.27761 -0.24060 0.21267 90 3PZ 0.02988 -0.03196 0.03841 0.03030 -0.03975 91 13 C 1S -0.01265 0.01193 -0.02680 0.00000 0.00000 92 2S -0.00263 0.00249 -0.00555 -0.00001 0.00001 93 2PX -0.16611 -0.18938 -0.20569 0.15962 -0.16293 94 2PY 0.17955 0.41083 -0.02844 -0.29272 0.20482 95 2PZ 0.41339 -0.17334 -0.25252 -0.25933 -0.33148 96 3S 0.21059 -0.19853 0.44586 0.00003 0.00001 97 3PX -0.17634 -0.06161 -0.27724 0.12542 -0.12801 98 3PY 0.07583 0.31059 -0.10856 -0.23001 0.16094 99 3PZ 0.27892 -0.12047 -0.15221 -0.20379 -0.26042 100 4XX -0.16839 -0.41342 -0.05343 0.32472 -0.29464 101 4YY 0.02629 -0.03102 -0.17316 -0.07950 -0.07260 102 4ZZ 0.01843 0.56107 -0.03540 -0.24522 0.36721 103 4XY 0.27970 0.29523 0.24174 -0.31499 0.23941 104 4XZ -0.00589 0.00885 -0.03153 -0.04317 -0.05050 105 4YZ 0.57012 -0.13473 -0.35356 -0.43702 -0.44208 106 14 H 1S 0.26098 -0.34447 -0.21598 -0.07893 -0.38320 107 2S 0.16678 -0.21887 -0.12802 -0.06774 -0.32881 108 3PX -0.02025 0.01439 -0.00404 -0.00839 -0.01938 109 3PY -0.19555 0.26939 0.11885 0.06240 0.26595 110 3PZ 0.34609 -0.43808 -0.21491 -0.09660 -0.49016 111 15 H 1S -0.42033 -0.12001 0.20585 0.37135 0.12325 112 2S -0.25974 -0.07840 0.13618 0.31867 0.10574 113 3PX 0.04416 0.01570 -0.04378 -0.01518 -0.00012 114 3PY 0.37422 0.14087 -0.23366 -0.34473 -0.12130 115 3PZ 0.42288 0.13709 -0.25953 -0.41634 -0.13259 116 16 H 1S 0.21982 0.40740 0.13840 -0.29243 0.25993 117 2S 0.14104 0.25184 0.09393 -0.25097 0.22301 118 3PX -0.27757 -0.44143 -0.21463 0.32631 -0.28954 119 3PY 0.19605 0.32707 0.14009 -0.27286 0.24380 120 3PZ 0.00236 -0.01939 -0.01274 0.02109 -0.00594 121 17 N 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 122 2S -0.00002 0.00002 -0.00002 0.00001 0.00002 123 2PX 0.01268 0.00418 0.02002 0.00000 0.00000 124 2PY -0.00524 -0.02209 0.00794 0.00000 0.00000 125 2PZ -0.01975 0.00854 0.01073 0.00000 -0.00001 126 3S -0.00001 0.00005 0.00000 0.00002 0.00003 127 3PX -0.26913 -0.08886 -0.42523 0.00001 0.00005 128 3PY 0.11154 0.46925 -0.16869 0.00007 0.00004 129 3PZ 0.41974 -0.18162 -0.22776 0.00009 -0.00004 130 4XX 0.01340 0.22059 -0.09425 0.06082 -0.06993 131 4YY -0.02531 0.01591 0.04327 -0.13474 0.12183 132 4ZZ 0.01197 -0.23657 0.05103 0.07387 -0.05195 133 4XY -0.16580 -0.06776 -0.20928 -0.02277 -0.00355 134 4XZ 0.00414 -0.00908 0.03458 -0.12076 -0.13808 135 4YZ -0.22119 0.04978 0.15227 0.03016 -0.01388 131 132 133 134 135 V V V V V Eigenvalues -- 3.96328 4.31135 4.33180 4.33181 4.33183 1 1 C 1S -0.09710 0.20459 0.26549 0.23327 0.27101 2 2S 0.66363 -1.34305 -1.30446 -1.14634 -1.33178 3 2PX 0.00221 -0.00210 -0.04112 -0.01075 0.04806 4 2PY 0.02557 -0.02392 -0.02865 0.03559 -0.01956 5 2PZ 0.02949 -0.02755 0.01544 -0.04104 0.00057 6 3S -0.80022 -1.16619 -1.38241 -1.21451 -1.41109 7 3PX -0.02068 -0.00542 0.21259 0.04687 -0.27963 8 3PY -0.23744 -0.06330 -0.00544 -0.33977 -0.05899 9 3PZ -0.27378 -0.07306 -0.27379 0.06069 -0.19554 10 4XX -0.52238 0.91216 1.14902 0.92554 1.14038 11 4YY -0.37905 0.93062 1.07228 0.90065 1.09747 12 4ZZ -0.33146 0.93674 0.99347 0.99863 1.04401 13 4XY 0.01453 0.00189 0.06268 0.01442 -0.08799 14 4XZ 0.01671 0.00215 0.00145 0.00042 -0.01808 15 4YZ 0.19230 0.02482 -0.04652 -0.10022 -0.05540 16 2 H 1S 0.15532 -0.09967 -0.11124 -0.10160 -0.11901 17 2S 0.02939 0.18079 0.31653 0.12783 0.11127 18 3PX 0.09303 -0.11297 -0.18510 -0.14791 -0.12383 19 3PY 0.04118 -0.07708 -0.10265 -0.03555 -0.08987 20 3PZ -0.03113 0.00451 0.04838 0.00922 0.05302 21 3 H 1S 0.15534 -0.09968 -0.11645 -0.09724 -0.11769 22 2S 0.02943 0.18077 0.11393 0.29943 0.16187 23 3PX -0.00123 -0.00099 -0.03169 -0.00813 0.04106 24 3PY -0.07429 0.06011 0.10197 0.12164 0.10795 25 3PZ 0.07619 -0.12288 -0.12011 -0.15506 -0.13616 26 4 H 1S 0.15534 -0.09968 -0.11556 -0.10283 -0.11374 27 2S 0.02943 0.18073 0.14767 0.08081 0.31710 28 3PX -0.09033 0.10480 0.11935 0.12796 0.18750 29 3PY 0.05034 -0.08792 -0.11258 -0.04780 -0.11173 30 3PZ -0.02518 -0.00250 0.05110 0.00383 0.02760 31 5 C 1S -0.09710 0.20462 -0.30041 0.27245 -0.18400 32 2S 0.66361 -1.34317 1.47621 -1.33887 0.90402 33 2PX -0.00014 0.00012 -0.03860 -0.00820 0.05071 34 2PY 0.01929 -0.01805 0.02923 0.03882 0.02867 35 2PZ -0.03398 0.03178 0.00448 0.03321 0.00855 36 3S -0.80023 -1.16633 1.56419 -1.41862 0.95805 37 3PX 0.00136 0.00047 0.21181 0.04618 -0.28032 38 3PY -0.17919 -0.04769 -0.02164 -0.34081 -0.07262 39 3PZ 0.31568 0.08428 -0.27067 0.03989 -0.19771 40 4XX -0.52345 0.91212 -1.27789 1.09354 -0.80662 41 4YY -0.44122 0.92271 -1.23591 1.09813 -0.75046 42 4ZZ -0.26818 0.94501 -1.12403 1.10765 -0.67092 43 4XY -0.00074 -0.00007 0.06648 0.02228 -0.07657 44 4XZ 0.00128 0.00015 -0.01876 0.00003 0.03250 45 4YZ -0.16732 -0.02159 -0.03892 0.11706 -0.00310 46 6 H 1S 0.15532 -0.09969 0.12654 -0.11957 0.08094 47 2S 0.02942 0.18078 -0.33320 0.11403 -0.06966 48 3PX -0.08859 0.10539 -0.19474 0.14923 -0.06415 49 3PY 0.05490 -0.08645 0.13477 -0.06625 0.08952 50 3PZ 0.02146 0.01192 0.02591 -0.00815 0.03146 51 7 H 1S 0.15534 -0.09969 0.13108 -0.11436 0.08129 52 2S 0.02941 0.18070 -0.15663 0.31827 -0.05567 53 3PX -0.00627 0.00759 -0.04367 0.00379 0.03396 54 3PY -0.08775 0.08300 -0.14233 0.16807 -0.08166 55 3PZ -0.05988 0.10852 -0.11647 0.14342 -0.06493 56 8 H 1S 0.15533 -0.09969 0.13084 -0.11838 0.07567 57 2S 0.02943 0.18087 -0.16444 0.16104 -0.27542 58 3PX 0.09477 -0.11241 0.15054 -0.17134 0.14501 59 3PY 0.04585 -0.07570 0.11509 -0.05115 0.08241 60 3PZ 0.01551 0.01896 0.02808 0.00593 0.00837 61 9 C 1S -0.09710 0.20467 -0.20962 -0.31598 0.23350 62 2S 0.66363 -1.34345 1.03011 1.55258 -1.14750 63 2PX 0.03083 -0.02884 -0.00868 0.03643 0.01773 64 2PY -0.02401 0.02243 -0.02060 0.02811 0.03810 65 2PZ 0.00122 -0.00114 0.05264 -0.00760 0.03602 66 3S -0.80017 -1.16663 1.09135 1.64524 -1.21573 67 3PX -0.28623 -0.07630 0.20340 0.03360 -0.27107 68 3PY 0.22291 0.05961 -0.00764 -0.33776 -0.07518 69 3PZ -0.01136 -0.00302 -0.28416 0.05131 -0.20544 70 4XX -0.31358 0.93942 -0.78125 -1.29987 0.85765 71 4YY -0.39614 0.92875 -0.84070 -1.24828 0.96743 72 4ZZ -0.52316 0.91236 -0.91646 -1.27809 1.00259 73 4XY -0.18877 -0.02431 -0.02840 -0.11783 0.02830 74 4XZ 0.00961 0.00123 -0.01877 0.01368 -0.00920 75 4YZ -0.00748 -0.00097 0.07829 -0.00488 0.07213 76 10 H 1S 0.15534 -0.09972 0.09223 0.13740 -0.09734 77 2S 0.02944 0.18079 -0.07941 -0.18187 0.29913 78 3PX -0.02902 0.00055 -0.04536 -0.02303 0.04077 79 3PY -0.05594 0.09283 -0.09369 -0.09425 0.12156 80 3PZ -0.08577 0.10056 -0.07338 -0.17899 0.14993 81 11 H 1S 0.15534 -0.09971 0.08684 0.13780 -0.10165 82 2S 0.02941 0.18081 -0.28979 -0.16725 0.13007 83 3PX -0.02221 -0.00751 -0.02049 -0.01044 0.04374 84 3PY -0.03791 0.07144 -0.07583 -0.05747 0.09083 85 3PZ 0.09692 -0.11649 0.16545 0.19017 -0.11536 86 12 H 1S 0.15532 -0.09971 0.09201 0.13337 -0.10297 87 2S 0.02939 0.18089 -0.08732 -0.33902 0.07936 88 3PX 0.07202 -0.11951 0.09211 0.18535 -0.09549 89 3PY 0.07765 -0.06585 0.08700 0.16153 -0.08610 90 3PZ -0.01033 0.01092 0.02913 -0.02567 0.04510 91 13 C 1S -0.09713 0.20487 0.24440 -0.18951 -0.32027 92 2S 0.66380 -1.34441 -1.20092 0.93111 1.57367 93 2PX -0.03292 0.03078 -0.00139 -0.03706 0.00237 94 2PY -0.02086 0.01950 0.02600 0.04483 -0.01841 95 2PZ 0.00329 -0.00308 0.04778 -0.00651 0.04215 96 3S -0.79997 -1.16763 -1.27252 0.98675 1.66760 97 3PX 0.30546 0.08163 0.20127 0.05428 -0.26683 98 3PY 0.19360 0.05178 -0.02071 -0.34244 -0.05931 99 3PZ -0.03052 -0.00819 -0.28280 0.05099 -0.20719 100 4XX -0.28449 0.94390 0.92146 -0.80838 -1.21240 101 4YY -0.42756 0.92550 1.01208 -0.75140 -1.29478 102 4ZZ -0.52124 0.91345 1.02598 -0.73496 -1.37105 103 4XY 0.17501 0.02250 -0.03077 0.10516 0.05841 104 4XZ -0.02761 -0.00356 0.03228 -0.00893 0.00720 105 4YZ -0.01748 -0.00227 0.08701 -0.00793 0.05668 106 14 H 1S 0.15537 -0.09980 -0.10742 0.08369 0.13527 107 2S 0.02940 0.18093 0.09607 -0.05980 -0.34064 108 3PX 0.02459 0.00695 -0.03836 -0.00026 0.03361 109 3PY -0.04025 0.07081 0.08597 -0.01314 -0.10492 110 3PZ 0.09543 -0.11709 -0.11198 0.11239 0.22405 111 15 H 1S 0.15534 -0.09980 -0.10204 0.08328 0.13961 112 2S 0.02939 0.18100 0.30638 -0.07437 -0.17144 113 3PX 0.01775 0.01510 -0.01145 -0.00985 0.03307 114 3PY -0.05825 0.09220 0.11763 -0.03558 -0.13786 115 3PZ -0.08729 0.10018 0.16670 -0.11224 -0.14400 116 16 H 1S 0.15535 -0.09979 -0.10658 0.07806 0.13923 117 2S 0.02939 0.18099 0.12986 -0.27854 -0.18538 118 3PX -0.06455 0.11296 0.10384 -0.11828 -0.13622 119 3PY 0.08443 -0.07745 -0.10838 0.12230 0.15353 120 3PZ -0.00591 0.00339 0.04792 -0.01048 0.02304 121 17 N 1S -0.52078 -0.23076 0.00002 -0.00005 -0.00004 122 2S 0.33886 0.44259 -0.00007 0.00012 0.00012 123 2PX 0.00001 0.00000 0.00868 0.00189 -0.01149 124 2PY 0.00002 0.00001 -0.00057 -0.01423 -0.00278 125 2PZ -0.00001 0.00000 -0.01162 0.00211 -0.00844 126 3S 5.35146 2.48656 -0.00017 0.00049 0.00046 127 3PX -0.00003 -0.00002 -0.07473 -0.01630 0.09890 128 3PY -0.00010 -0.00003 0.00493 0.12258 0.02391 129 3PZ 0.00003 0.00000 0.10004 -0.01819 0.07265 130 4XX -1.58665 -0.86779 -0.02236 0.16943 0.04139 131 4YY -1.58664 -0.86771 -0.01581 0.00340 -0.03514 132 4ZZ -1.58664 -0.86766 0.03843 -0.17340 -0.00681 133 4XY 0.00000 -0.00005 -0.13156 -0.04518 0.14626 134 4XZ 0.00000 0.00000 0.00716 -0.00982 -0.02343 135 4YZ 0.00000 0.00001 -0.15013 -0.00754 -0.13210 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05256 2 2S -0.05907 0.31570 3 2PX 0.00098 -0.00161 0.43795 4 2PY 0.01120 -0.01848 -0.00511 0.37979 5 2PZ 0.01292 -0.02131 -0.00588 -0.06758 0.36047 6 3S -0.17759 0.28725 -0.00425 -0.04881 -0.05627 7 3PX 0.00010 -0.00041 0.20065 -0.00433 -0.00500 8 3PY 0.00111 -0.00472 -0.00434 0.15114 -0.05752 9 3PZ 0.00128 -0.00544 -0.00501 -0.05752 0.13471 10 4XX -0.01405 -0.00772 -0.00225 -0.01890 0.00305 11 4YY -0.01402 -0.00803 0.00203 0.00452 0.00266 12 4ZZ -0.01401 -0.00813 0.00050 0.01767 -0.00191 13 4XY 0.00000 -0.00003 -0.01983 0.00252 0.00135 14 4XZ 0.00000 -0.00004 0.00582 0.00135 0.00075 15 4YZ 0.00004 -0.00042 0.00135 0.00537 0.02240 16 2 H 1S -0.05843 0.11411 -0.23250 -0.13748 0.03528 17 2S -0.01081 0.03056 -0.17043 -0.09992 0.02692 18 3PX -0.00491 0.00901 -0.00310 -0.00658 0.00128 19 3PY -0.00280 0.00528 -0.00773 0.00164 -0.00049 20 3PZ 0.00088 -0.00142 -0.00013 -0.00150 0.00584 21 3 H 1S -0.05843 0.11411 -0.00008 0.14723 -0.22918 22 2S -0.01082 0.03057 0.00002 0.10889 -0.16703 23 3PX 0.00001 0.00000 0.00755 -0.00004 -0.00026 24 3PY 0.00323 -0.00575 -0.00010 0.00301 0.00381 25 3PZ -0.00472 0.00883 -0.00015 0.00588 -0.00619 26 4 H 1S -0.05843 0.11411 0.21951 -0.15998 0.02068 27 2S -0.01081 0.03056 0.16106 -0.11642 0.01621 28 3PX 0.00465 -0.00851 -0.00170 0.00681 -0.00081 29 3PY -0.00327 0.00615 0.00802 0.00018 -0.00090 30 3PZ 0.00057 -0.00086 0.00049 -0.00196 0.00588 31 5 C 1S -0.00341 0.00556 0.00028 -0.00217 0.01196 32 2S 0.00556 -0.01314 -0.00064 0.00517 -0.02765 33 2PX -0.00059 0.00137 -0.02382 0.00118 0.00256 34 2PY -0.00447 0.01048 0.00081 -0.00793 0.00058 35 2PZ -0.01129 0.02607 0.00311 0.01176 0.05414 36 3S 0.01192 -0.01697 -0.00051 0.02850 -0.05969 37 3PX -0.00060 0.00095 -0.02379 0.00175 0.00171 38 3PY -0.00676 0.01097 0.00145 0.00675 -0.00198 39 3PZ -0.00821 0.01244 0.00215 0.00714 0.03160 40 4XX -0.00004 -0.00049 -0.00012 0.00031 -0.00155 41 4YY -0.00021 -0.00016 -0.00019 -0.00318 -0.00307 42 4ZZ -0.00103 0.00208 0.00043 0.00312 0.00769 43 4XY -0.00006 0.00013 -0.00074 -0.00011 0.00017 44 4XZ -0.00011 0.00026 -0.00037 0.00021 0.00072 45 4YZ -0.00143 0.00331 0.00037 0.00170 0.00731 46 6 H 1S 0.00377 -0.00864 -0.00862 0.00126 -0.01442 47 2S 0.00094 -0.00413 0.00459 -0.00672 -0.00781 48 3PX -0.00015 0.00042 0.00026 -0.00017 0.00056 49 3PY 0.00025 -0.00030 -0.00054 0.00033 -0.00028 50 3PZ 0.00004 0.00025 -0.00075 0.00089 0.00082 51 7 H 1S -0.00759 0.01738 0.00161 0.00991 0.03438 52 2S -0.00749 0.01902 0.00205 0.00613 0.05384 53 3PX 0.00000 0.00000 -0.00035 0.00000 0.00000 54 3PY -0.00014 0.00018 0.00000 -0.00013 -0.00033 55 3PZ 0.00013 -0.00033 0.00000 -0.00032 0.00020 56 8 H 1S 0.00378 -0.00865 0.00775 0.00044 -0.01496 57 2S 0.00095 -0.00414 -0.00574 -0.00623 -0.00748 58 3PX 0.00018 -0.00044 0.00035 0.00023 -0.00055 59 3PY 0.00023 -0.00026 0.00052 0.00026 -0.00026 60 3PZ 0.00003 0.00028 0.00087 0.00080 0.00080 61 9 C 1S -0.00341 0.00556 -0.00768 0.00896 0.00291 62 2S 0.00556 -0.01312 0.01786 -0.02069 -0.00661 63 2PX 0.00279 -0.00633 0.00014 -0.03030 -0.01146 64 2PY -0.00920 0.02125 -0.02377 0.02360 0.03033 65 2PZ -0.00745 0.01730 -0.00441 0.02458 -0.00135 66 3S 0.01193 -0.01698 0.05046 -0.04278 -0.00173 67 3PX -0.00037 0.00106 0.00351 -0.02126 0.00123 68 3PY -0.00709 0.01082 -0.01594 0.00984 0.02235 69 3PZ -0.00796 0.01258 0.00696 0.01768 0.00122 70 4XX 0.00049 -0.00168 0.00097 -0.00364 -0.00261 71 4YY -0.00084 0.00153 -0.00131 0.00382 0.00369 72 4ZZ -0.00094 0.00158 -0.00109 0.00222 0.00025 73 4XY -0.00023 0.00039 -0.00025 -0.00108 -0.00072 74 4XZ 0.00029 -0.00077 -0.00006 -0.00334 -0.00335 75 4YZ -0.00120 0.00287 -0.00277 0.00569 0.00403 76 10 H 1S -0.00759 0.01738 -0.01103 0.02758 0.02001 77 2S -0.00749 0.01901 -0.02369 0.04213 0.02456 78 3PX -0.00016 0.00029 0.00013 -0.00036 0.00003 79 3PY 0.00008 -0.00023 -0.00035 -0.00007 -0.00002 80 3PZ -0.00005 0.00001 0.00004 -0.00002 -0.00034 81 11 H 1S 0.00377 -0.00863 0.00398 -0.01636 -0.00009 82 2S 0.00094 -0.00412 0.00217 -0.00334 -0.01055 83 3PX 0.00006 -0.00011 0.00004 -0.00015 -0.00049 84 3PY -0.00005 0.00044 -0.00036 0.00048 0.00104 85 3PZ 0.00028 -0.00036 0.00011 -0.00063 0.00089 86 12 H 1S 0.00378 -0.00865 0.01240 -0.00606 -0.00967 87 2S 0.00094 -0.00413 -0.00314 -0.00986 -0.00452 88 3PX 0.00023 -0.00055 0.00042 -0.00064 -0.00048 89 3PY 0.00016 -0.00010 0.00088 0.00083 0.00017 90 3PZ 0.00009 0.00014 0.00032 0.00070 0.00016 91 13 C 1S -0.00341 0.00556 0.00870 0.00815 0.00237 92 2S 0.00556 -0.01314 -0.02021 -0.01883 -0.00537 93 2PX -0.00417 0.00952 0.00704 0.03353 0.01397 94 2PY -0.00885 0.02047 0.02735 0.01790 0.02741 95 2PZ -0.00722 0.01680 0.00637 0.02198 -0.00253 96 3S 0.01192 -0.01697 -0.05443 -0.03754 0.00166 97 3PX -0.00084 0.00082 0.00695 0.02264 0.00069 98 3PY -0.00706 0.01082 0.01762 0.00597 0.02129 99 3PZ -0.00794 0.01258 -0.00550 0.01684 0.00164 100 4XX 0.00047 -0.00159 -0.00138 -0.00281 -0.00192 101 4YY -0.00086 0.00155 0.00188 0.00337 0.00339 102 4ZZ -0.00089 0.00147 0.00123 0.00167 -0.00024 103 4XY 0.00000 0.00016 0.00052 0.00220 0.00162 104 4XZ -0.00052 0.00129 0.00104 0.00421 0.00386 105 4YZ -0.00117 0.00278 0.00349 0.00489 0.00339 106 14 H 1S 0.00377 -0.00864 -0.00557 -0.01589 0.00023 107 2S 0.00094 -0.00414 -0.00318 -0.00310 -0.01037 108 3PX -0.00005 0.00013 0.00013 0.00015 0.00064 109 3PY -0.00004 0.00043 0.00046 0.00042 0.00096 110 3PZ 0.00029 -0.00036 -0.00012 -0.00063 0.00086 111 15 H 1S -0.00759 0.01739 0.01497 0.02630 0.01917 112 2S -0.00749 0.01903 0.02928 0.03953 0.02283 113 3PX 0.00016 -0.00031 0.00020 0.00033 -0.00007 114 3PY 0.00007 -0.00020 0.00033 -0.00014 -0.00003 115 3PZ -0.00006 0.00002 -0.00008 -0.00004 -0.00033 116 16 H 1S 0.00378 -0.00865 -0.01353 -0.00478 -0.00883 117 2S 0.00095 -0.00414 0.00184 -0.01012 -0.00468 118 3PX -0.00021 0.00055 0.00041 0.00073 0.00048 119 3PY 0.00018 -0.00015 -0.00082 0.00085 0.00018 120 3PZ 0.00011 0.00011 -0.00027 0.00068 0.00015 121 17 N 1S 0.00668 -0.01105 -0.00296 -0.03403 -0.03924 122 2S -0.00965 0.01516 0.00650 0.07488 0.08634 123 2PX 0.00328 -0.00666 0.00102 -0.01283 -0.01478 124 2PY 0.03766 -0.07645 -0.01282 -0.14522 -0.16991 125 2PZ 0.04343 -0.08817 -0.01477 -0.16992 -0.19380 126 3S 0.00458 -0.01272 0.00884 0.10150 0.11702 127 3PX 0.00126 -0.00274 0.01381 -0.00811 -0.00933 128 3PY 0.01455 -0.03141 -0.00810 -0.07866 -0.10742 129 3PZ 0.01678 -0.03622 -0.00936 -0.10742 -0.10937 130 4XX 0.00273 -0.00532 -0.00183 -0.00570 -0.00381 131 4YY -0.00148 0.00237 0.00068 -0.00884 0.00632 132 4ZZ -0.00288 0.00493 0.00076 0.01012 -0.00761 133 4XY -0.00043 0.00078 -0.01054 0.00044 0.00118 134 4XZ -0.00049 0.00090 -0.00896 0.00118 0.00054 135 4YZ -0.00564 0.01032 0.00118 0.00273 0.00773 6 7 8 9 10 6 3S 0.29837 7 3PX -0.00073 0.09325 8 3PY -0.00837 -0.00249 0.06487 9 3PZ -0.00965 -0.00287 -0.03298 0.05545 10 4XX -0.00406 -0.00095 -0.00735 0.00287 0.00135 11 4YY -0.00754 0.00088 0.00110 0.00058 0.00012 12 4ZZ -0.00869 0.00013 0.00692 -0.00269 -0.00068 13 4XY -0.00035 -0.00932 0.00095 0.00041 0.00002 14 4XZ -0.00040 0.00236 0.00041 0.00007 -0.00008 15 4YZ -0.00466 0.00041 -0.00028 0.00716 -0.00034 16 2 H 1S 0.11620 -0.10620 -0.05416 0.02675 0.00563 17 2S 0.03282 -0.07780 -0.04017 0.01898 0.00553 18 3PX 0.00877 -0.00140 -0.00263 0.00107 0.00012 19 3PY 0.00474 -0.00355 0.00073 -0.00027 -0.00017 20 3PZ -0.00188 -0.00007 -0.00108 0.00222 0.00010 21 3 H 1S 0.11619 0.00075 0.07687 -0.09496 -0.01003 22 2S 0.03282 0.00051 0.05576 -0.07013 -0.00635 23 3PX -0.00004 0.00349 -0.00004 -0.00015 -0.00004 24 3PY -0.00605 -0.00010 0.00080 0.00112 -0.00002 25 3PZ 0.00814 -0.00006 0.00279 -0.00273 -0.00051 26 4 H 1S 0.11619 0.10180 -0.06450 0.02002 0.00403 27 2S 0.03282 0.07449 -0.04775 0.01405 0.00423 28 3PX -0.00836 -0.00082 0.00270 -0.00088 -0.00012 29 3PY 0.00559 0.00368 0.00011 -0.00041 -0.00021 30 3PZ -0.00133 0.00017 -0.00127 0.00228 0.00011 31 5 C 1S 0.01192 0.00006 -0.00502 0.00940 -0.00004 32 2S -0.01697 -0.00006 0.00832 -0.01438 -0.00051 33 2PX 0.00366 -0.02378 0.00175 0.00168 0.00006 34 2PY 0.03963 0.00144 0.00669 -0.00227 0.00060 35 2PZ 0.05284 0.00215 0.00684 0.03166 0.00150 36 3S -0.01410 0.00026 0.02025 -0.02285 -0.00112 37 3PX 0.00179 -0.01650 0.00130 0.00089 -0.00002 38 3PY 0.02433 0.00117 0.00810 -0.00153 -0.00012 39 3PZ 0.01837 0.00109 0.00247 0.01326 0.00022 40 4XX -0.00109 -0.00001 -0.00016 -0.00017 0.00006 41 4YY 0.00137 -0.00006 -0.00103 -0.00063 0.00023 42 4ZZ 0.00030 0.00007 0.00053 0.00173 -0.00033 43 4XY 0.00031 -0.00012 -0.00002 0.00010 0.00004 44 4XZ 0.00030 0.00024 0.00005 0.00025 -0.00004 45 4YZ 0.00507 0.00015 0.00077 0.00371 0.00000 46 6 H 1S -0.01852 -0.00978 0.00005 -0.00494 -0.00010 47 2S -0.01052 -0.00139 -0.00391 -0.00194 0.00034 48 3PX 0.00099 0.00018 -0.00005 0.00026 0.00002 49 3PY -0.00028 -0.00047 0.00031 -0.00019 -0.00001 50 3PZ 0.00074 -0.00029 0.00041 0.00042 -0.00001 51 7 H 1S 0.03878 0.00101 0.01002 0.01555 0.00030 52 2S 0.03447 0.00096 0.00407 0.02311 0.00009 53 3PX -0.00002 -0.00039 0.00000 0.00001 0.00000 54 3PY 0.00018 0.00001 -0.00014 -0.00015 -0.00002 55 3PZ -0.00098 -0.00001 -0.00048 0.00014 0.00001 56 8 H 1S -0.01851 0.00939 -0.00091 -0.00555 0.00007 57 2S -0.01051 0.00086 -0.00403 -0.00200 0.00063 58 3PX -0.00096 0.00023 0.00008 -0.00026 -0.00002 59 3PY -0.00018 0.00047 0.00025 -0.00020 -0.00001 60 3PZ 0.00080 0.00034 0.00037 0.00042 -0.00001 61 9 C 1S 0.01193 -0.00831 0.00668 -0.00011 -0.00100 62 2S -0.01698 0.01316 -0.01014 0.00063 0.00172 63 2PX -0.00027 0.00372 -0.02143 0.00122 0.00019 64 2PY 0.04514 -0.01611 0.00981 0.02219 -0.00232 65 2PZ 0.04839 0.00695 0.01752 0.00105 -0.00123 66 3S -0.01413 0.02572 -0.01533 0.00608 0.00312 67 3PX 0.00713 0.00265 -0.01097 0.00511 0.00047 68 3PY 0.01688 -0.00864 0.00150 0.01190 -0.00130 69 3PZ 0.02445 0.00762 0.00986 0.00071 -0.00098 70 4XX -0.00268 0.00044 -0.00187 -0.00132 0.00026 71 4YY 0.00051 -0.00044 0.00131 0.00071 -0.00028 72 4ZZ 0.00275 -0.00093 0.00121 0.00048 -0.00018 73 4XY 0.00194 -0.00047 0.00060 0.00031 0.00018 74 4XZ 0.00050 0.00013 -0.00087 -0.00103 0.00016 75 4YZ 0.00373 -0.00109 0.00217 0.00154 -0.00031 76 10 H 1S 0.03879 -0.00120 0.01310 0.01305 -0.00175 77 2S 0.03448 -0.00919 0.01825 0.01158 -0.00254 78 3PX 0.00063 0.00009 -0.00025 0.00016 -0.00002 79 3PY -0.00074 -0.00044 -0.00013 -0.00010 -0.00001 80 3PZ -0.00023 -0.00005 0.00007 -0.00036 0.00001 81 11 H 1S -0.01852 -0.00250 -0.01013 0.00334 0.00064 82 2S -0.01052 -0.00228 -0.00267 -0.00295 -0.00018 83 3PX -0.00005 0.00005 -0.00021 -0.00008 -0.00002 84 3PY 0.00118 -0.00013 0.00028 0.00048 -0.00004 85 3PZ -0.00045 0.00004 -0.00042 0.00056 0.00004 86 12 H 1S -0.01853 0.00736 0.00195 -0.00788 0.00177 87 2S -0.01052 -0.00112 -0.00125 -0.00426 0.00151 88 3PX -0.00106 0.00040 -0.00020 -0.00032 0.00009 89 3PY -0.00005 0.00040 0.00041 0.00007 -0.00003 90 3PZ 0.00069 0.00030 0.00037 0.00009 -0.00004 91 13 C 1S 0.01192 0.00890 0.00582 -0.00067 -0.00123 92 2S -0.01697 -0.01401 -0.00879 0.00152 0.00230 93 2PX 0.00784 0.00718 0.02278 0.00066 -0.00183 94 2PY 0.04471 0.01772 0.00592 0.02112 -0.00352 95 2PZ 0.04810 -0.00553 0.01669 0.00146 -0.00160 96 3S -0.01409 -0.02665 -0.01272 0.00778 0.00364 97 3PX -0.00384 0.00389 0.01132 -0.00407 -0.00110 98 3PY 0.01741 0.00912 -0.00050 0.01178 -0.00166 99 3PZ 0.02478 -0.00679 0.00983 0.00148 -0.00111 100 4XX -0.00297 -0.00073 -0.00175 -0.00117 0.00023 101 4YY 0.00079 0.00069 0.00130 0.00070 -0.00024 102 4ZZ 0.00276 0.00103 0.00099 0.00028 -0.00023 103 4XY -0.00129 -0.00030 -0.00007 0.00004 -0.00014 104 4XZ 0.00029 0.00055 0.00126 0.00127 -0.00023 105 4YZ 0.00385 0.00139 0.00196 0.00136 -0.00033 106 14 H 1S -0.01851 0.00170 -0.01034 0.00321 0.00071 107 2S -0.01052 0.00180 -0.00288 -0.00307 -0.00021 108 3PX 0.00014 0.00009 0.00020 0.00016 0.00000 109 3PY 0.00117 0.00018 0.00025 0.00046 -0.00006 110 3PZ -0.00045 -0.00005 -0.00043 0.00056 0.00003 111 15 H 1S 0.03877 0.00332 0.01287 0.01290 -0.00231 112 2S 0.03447 0.01167 0.01722 0.01090 -0.00310 113 3PX -0.00072 0.00015 0.00022 -0.00020 0.00000 114 3PY -0.00067 0.00041 -0.00019 -0.00011 -0.00001 115 3PZ -0.00019 0.00002 0.00005 -0.00035 0.00002 116 16 H 1S -0.01852 -0.00761 0.00270 -0.00739 0.00167 117 2S -0.01052 0.00072 -0.00135 -0.00433 0.00119 118 3PX 0.00109 0.00038 0.00023 0.00031 -0.00011 119 3PY -0.00015 -0.00039 0.00043 0.00007 -0.00003 120 3PZ 0.00062 -0.00028 0.00039 0.00009 -0.00004 121 17 N 1S 0.02244 -0.00012 -0.00129 -0.00149 0.00303 122 2S -0.05581 0.00027 0.00304 0.00351 -0.00629 123 2PX -0.00334 -0.01549 -0.00330 -0.00382 0.00238 124 2PY -0.03871 -0.00330 -0.05326 -0.04389 0.01137 125 2PZ -0.04461 -0.00384 -0.04389 -0.06581 0.00939 126 3S -0.09900 0.00051 0.00568 0.00655 -0.00762 127 3PX -0.00064 -0.00314 -0.00215 -0.00249 0.00131 128 3PY -0.00750 -0.00215 -0.02775 -0.02859 0.00595 129 3PZ -0.00864 -0.00251 -0.02858 -0.03592 0.00557 130 4XX -0.00457 -0.00083 -0.00168 -0.00095 0.00062 131 4YY 0.00360 0.00037 -0.00405 0.00392 0.00031 132 4ZZ 0.00632 0.00043 0.00542 -0.00333 -0.00063 133 4XY 0.00083 -0.00511 0.00015 0.00055 0.00005 134 4XZ 0.00095 -0.00475 0.00055 0.00022 -0.00005 135 4YZ 0.01097 0.00055 0.00089 0.00310 -0.00033 11 12 13 14 15 11 4YY 0.00066 12 4ZZ 0.00026 0.00155 13 4XY -0.00006 0.00007 0.00122 14 4XZ 0.00003 0.00008 -0.00005 0.00025 15 4YZ 0.00040 0.00027 0.00006 0.00010 0.00179 16 2 H 1S -0.00476 -0.00934 0.01034 -0.00317 -0.00162 17 2S -0.00212 -0.00604 0.00816 -0.00203 -0.00116 18 3PX -0.00027 -0.00048 0.00010 -0.00006 -0.00005 19 3PY -0.00014 -0.00004 0.00037 -0.00009 0.00000 20 3PZ 0.00006 -0.00004 0.00003 0.00001 0.00034 21 3 H 1S -0.00315 0.00470 0.00003 -0.00001 -0.01121 22 2S -0.00160 0.00532 0.00000 0.00001 -0.00850 23 3PX 0.00003 0.00001 -0.00035 0.00009 0.00001 24 3PY 0.00019 0.00026 0.00004 0.00002 0.00030 25 3PZ -0.00017 0.00009 0.00002 0.00001 -0.00022 26 4 H 1S -0.00289 -0.00962 -0.01143 0.00196 -0.00117 27 2S -0.00064 -0.00622 -0.00894 0.00111 -0.00076 28 3PX 0.00024 0.00048 0.00011 0.00000 0.00007 29 3PY -0.00010 -0.00010 -0.00037 0.00010 0.00001 30 3PZ 0.00005 -0.00007 -0.00002 0.00002 0.00034 31 5 C 1S 0.00023 -0.00148 0.00005 0.00000 0.00114 32 2S -0.00118 0.00312 -0.00012 0.00001 -0.00255 33 2PX 0.00012 -0.00029 -0.00064 0.00054 0.00017 34 2PY -0.00244 0.00148 -0.00012 0.00004 0.00069 35 2PZ 0.00568 -0.01023 0.00040 -0.00024 0.00430 36 3S -0.00035 0.00206 -0.00011 -0.00013 -0.00492 37 3PX 0.00004 -0.00008 -0.00016 -0.00020 0.00012 38 3PY -0.00086 0.00015 -0.00003 0.00003 0.00022 39 3PZ 0.00198 -0.00298 0.00020 0.00003 0.00291 40 4XX 0.00022 -0.00031 0.00002 -0.00002 -0.00012 41 4YY 0.00012 -0.00037 -0.00004 -0.00004 -0.00020 42 4ZZ -0.00023 0.00061 0.00004 0.00008 0.00068 43 4XY -0.00002 -0.00003 0.00030 0.00011 -0.00001 44 4XZ 0.00001 0.00002 -0.00021 -0.00020 0.00007 45 4YZ 0.00025 -0.00062 0.00003 0.00000 0.00042 46 6 H 1S 0.00086 -0.00019 -0.00097 -0.00013 -0.00142 47 2S 0.00100 -0.00113 -0.00154 -0.00031 -0.00064 48 3PX -0.00002 -0.00004 -0.00001 0.00000 0.00006 49 3PY -0.00001 0.00005 -0.00001 0.00000 -0.00002 50 3PZ 0.00008 -0.00011 0.00006 -0.00001 0.00008 51 7 H 1S 0.00124 -0.00292 0.00014 0.00001 0.00265 52 2S 0.00109 -0.00260 0.00018 0.00009 0.00387 53 3PX 0.00000 0.00000 -0.00003 0.00000 0.00000 54 3PY -0.00008 0.00009 0.00000 0.00000 -0.00002 55 3PZ 0.00004 -0.00004 0.00000 0.00000 0.00001 56 8 H 1S 0.00069 -0.00020 0.00096 -0.00003 -0.00149 57 2S 0.00074 -0.00115 0.00154 0.00012 -0.00077 58 3PX 0.00003 0.00004 -0.00001 0.00000 -0.00006 59 3PY -0.00002 0.00005 0.00001 0.00000 -0.00002 60 3PZ 0.00009 -0.00011 -0.00004 0.00001 0.00009 61 9 C 1S -0.00072 0.00043 0.00122 0.00034 0.00023 62 2S 0.00125 -0.00154 -0.00293 -0.00089 -0.00039 63 2PX 0.00348 -0.00232 -0.00441 -0.00356 0.00058 64 2PY -0.00330 0.00322 0.00578 0.00342 -0.00090 65 2PZ -0.00115 0.00097 0.00282 0.00006 0.00017 66 3S 0.00004 -0.00257 -0.00370 0.00031 -0.00181 67 3PX 0.00058 -0.00121 -0.00166 -0.00111 -0.00035 68 3PY -0.00105 0.00166 0.00223 0.00094 0.00065 69 3PZ -0.00030 0.00039 0.00111 0.00020 0.00044 70 4XX 0.00033 -0.00036 -0.00007 -0.00004 0.00002 71 4YY -0.00007 0.00032 -0.00002 -0.00010 0.00035 72 4ZZ -0.00026 0.00025 0.00029 0.00019 -0.00015 73 4XY -0.00032 -0.00007 0.00041 0.00031 -0.00036 74 4XZ -0.00017 0.00004 -0.00004 -0.00004 -0.00032 75 4YZ 0.00008 0.00003 0.00032 0.00003 0.00037 76 10 H 1S -0.00120 0.00157 0.00280 0.00095 0.00061 77 2S -0.00092 0.00204 0.00314 0.00072 0.00152 78 3PX 0.00004 -0.00003 -0.00007 -0.00005 0.00001 79 3PY -0.00001 0.00003 0.00001 0.00002 -0.00001 80 3PZ 0.00002 -0.00004 -0.00003 -0.00003 0.00002 81 11 H 1S -0.00049 0.00042 -0.00101 0.00067 -0.00122 82 2S -0.00095 0.00134 -0.00031 0.00060 -0.00148 83 3PX 0.00004 -0.00001 -0.00007 -0.00005 -0.00002 84 3PY -0.00005 0.00004 0.00012 0.00003 0.00004 85 3PZ 0.00000 0.00000 -0.00002 0.00003 0.00001 86 12 H 1S -0.00017 -0.00104 -0.00005 0.00066 -0.00049 87 2S -0.00021 -0.00108 0.00122 0.00073 -0.00037 88 3PX 0.00004 -0.00007 -0.00009 -0.00004 0.00000 89 3PY -0.00004 0.00007 0.00002 0.00007 0.00000 90 3PZ -0.00001 0.00003 0.00004 0.00001 0.00002 91 13 C 1S -0.00052 0.00047 -0.00115 -0.00020 0.00033 92 2S 0.00076 -0.00163 0.00278 0.00057 -0.00064 93 2PX -0.00294 0.00311 -0.00541 -0.00361 0.00006 94 2PY -0.00202 0.00330 -0.00529 -0.00265 -0.00021 95 2PZ -0.00048 0.00078 -0.00241 0.00037 0.00034 96 3S -0.00055 -0.00250 0.00316 -0.00094 -0.00197 97 3PX -0.00037 0.00151 -0.00186 -0.00098 0.00067 98 3PY -0.00064 0.00161 -0.00194 -0.00053 0.00081 99 3PZ -0.00010 0.00031 -0.00087 0.00001 0.00048 100 4XX 0.00037 -0.00035 0.00016 0.00006 0.00011 101 4YY -0.00012 0.00029 -0.00002 0.00011 0.00027 102 4ZZ -0.00023 0.00027 -0.00030 -0.00017 -0.00016 103 4XY 0.00020 0.00011 0.00045 0.00037 0.00035 104 4XZ 0.00014 0.00001 -0.00004 -0.00001 0.00035 105 4YZ 0.00010 0.00003 -0.00027 0.00001 0.00034 106 14 H 1S -0.00065 0.00050 0.00078 -0.00080 -0.00121 107 2S -0.00098 0.00141 0.00013 -0.00063 -0.00143 108 3PX -0.00003 0.00002 -0.00008 -0.00005 0.00003 109 3PY -0.00003 0.00004 -0.00011 -0.00002 0.00005 110 3PZ 0.00000 0.00000 0.00002 -0.00002 0.00001 111 15 H 1S -0.00073 0.00166 -0.00263 -0.00060 0.00086 112 2S -0.00041 0.00209 -0.00278 -0.00019 0.00176 113 3PX -0.00002 0.00004 -0.00008 -0.00005 0.00000 114 3PY -0.00001 0.00002 0.00000 -0.00001 -0.00001 115 3PZ 0.00002 -0.00004 0.00004 0.00003 0.00001 116 16 H 1S -0.00016 -0.00095 -0.00019 -0.00091 -0.00041 117 2S 0.00002 -0.00099 -0.00141 -0.00093 -0.00020 118 3PX -0.00003 0.00008 -0.00008 -0.00003 0.00001 119 3PY -0.00003 0.00006 -0.00001 -0.00006 0.00000 120 3PZ 0.00000 0.00002 -0.00003 0.00000 0.00002 121 17 N 1S -0.00157 -0.00310 -0.00046 -0.00054 -0.00617 122 2S 0.00407 0.00751 0.00105 0.00121 0.01390 123 2PX -0.00091 -0.00113 0.01148 0.00894 -0.00201 124 2PY 0.00739 -0.01469 -0.00119 -0.00201 -0.01156 125 2PZ -0.00837 0.00367 -0.00200 -0.00144 -0.01861 126 3S 0.00591 0.01040 0.00137 0.00158 0.01815 127 3PX -0.00050 -0.00069 0.00602 0.00545 -0.00118 128 3PY 0.00405 -0.00856 -0.00065 -0.00118 -0.00713 129 3PZ -0.00533 0.00142 -0.00117 -0.00087 -0.01073 130 4XX 0.00019 -0.00056 0.00005 -0.00006 -0.00037 131 4YY -0.00015 -0.00042 -0.00010 -0.00003 0.00003 132 4ZZ -0.00031 0.00051 -0.00001 0.00003 -0.00042 133 4XY -0.00009 -0.00001 0.00084 0.00008 0.00001 134 4XZ -0.00004 0.00003 0.00021 -0.00013 0.00003 135 4YZ -0.00001 -0.00034 0.00000 0.00004 0.00065 16 17 18 19 20 16 2 H 1S 0.21396 17 2S 0.13967 0.10130 18 3PX 0.00710 0.00368 0.00038 19 3PY 0.00539 0.00306 0.00018 0.00024 20 3PZ 0.00038 0.00053 0.00000 -0.00003 0.00010 21 3 H 1S -0.02212 -0.03571 0.00041 0.00263 -0.00423 22 2S -0.03571 -0.03164 -0.00120 0.00101 -0.00291 23 3PX -0.00404 -0.00297 -0.00005 -0.00013 0.00000 24 3PY -0.00282 -0.00115 -0.00020 -0.00008 0.00008 25 3PZ 0.00084 -0.00090 0.00015 0.00018 -0.00014 26 4 H 1S -0.02212 -0.03571 0.00421 -0.00268 0.00010 27 2S -0.03571 -0.03164 0.00159 -0.00289 0.00027 28 3PX -0.00444 -0.00184 -0.00034 -0.00008 0.00001 29 3PY -0.00225 -0.00272 0.00011 -0.00003 -0.00004 30 3PZ 0.00038 0.00038 0.00002 -0.00003 0.00010 31 5 C 1S 0.00378 0.00095 0.00017 0.00022 -0.00009 32 2S -0.00865 -0.00414 -0.00045 -0.00031 -0.00019 33 2PX 0.00883 -0.00511 0.00032 0.00036 -0.00092 34 2PY 0.00330 -0.00460 0.00028 0.00017 -0.00069 35 2PZ 0.01396 0.00895 0.00054 0.00035 0.00092 36 3S -0.01852 -0.01052 -0.00102 -0.00033 -0.00068 37 3PX 0.00979 0.00105 0.00023 0.00041 -0.00041 38 3PY 0.00014 -0.00356 0.00010 0.00022 -0.00034 39 3PZ 0.00492 0.00269 0.00026 0.00020 0.00046 40 4XX 0.00006 0.00059 -0.00002 0.00000 0.00002 41 4YY 0.00114 0.00090 0.00004 -0.00002 -0.00006 42 4ZZ -0.00064 -0.00127 0.00002 0.00005 0.00006 43 4XY 0.00104 0.00151 0.00000 0.00003 0.00005 44 4XZ -0.00021 -0.00058 0.00001 0.00001 0.00001 45 4YZ 0.00111 0.00018 0.00007 0.00005 0.00011 46 6 H 1S -0.00145 -0.00345 -0.00009 -0.00011 -0.00033 47 2S -0.00346 -0.00454 0.00004 -0.00026 -0.00023 48 3PX 0.00009 -0.00006 0.00001 0.00001 -0.00001 49 3PY -0.00005 -0.00021 -0.00001 0.00000 -0.00002 50 3PZ 0.00035 0.00028 0.00000 0.00002 0.00001 51 7 H 1S 0.00529 -0.00070 0.00031 0.00025 0.00032 52 2S 0.00727 0.00009 0.00046 0.00029 0.00063 53 3PX 0.00008 -0.00017 0.00000 0.00000 -0.00002 54 3PY -0.00001 -0.00014 0.00001 0.00001 -0.00001 55 3PZ 0.00005 0.00021 0.00000 0.00000 0.00001 56 8 H 1S -0.00385 0.00768 -0.00035 -0.00028 0.00063 57 2S 0.00768 0.01403 -0.00002 0.00006 0.00051 58 3PX -0.00039 -0.00006 -0.00002 -0.00002 0.00002 59 3PY -0.00040 -0.00004 -0.00002 -0.00001 0.00001 60 3PZ -0.00053 -0.00051 -0.00001 -0.00001 0.00000 61 9 C 1S 0.00378 0.00094 0.00029 0.00006 0.00004 62 2S -0.00865 -0.00413 -0.00034 -0.00046 -0.00006 63 2PX -0.00063 -0.01053 0.00088 -0.00102 -0.00051 64 2PY 0.01653 0.00296 0.00066 0.00048 0.00006 65 2PZ 0.00321 0.00279 0.00000 0.00042 0.00005 66 3S -0.01853 -0.01052 -0.00039 -0.00120 0.00004 67 3PX 0.00264 -0.00323 0.00056 -0.00046 -0.00011 68 3PY 0.01014 0.00241 0.00045 0.00030 0.00016 69 3PZ -0.00321 -0.00218 -0.00003 0.00015 0.00005 70 4XX 0.00039 0.00127 0.00000 -0.00005 -0.00001 71 4YY -0.00030 -0.00079 0.00000 0.00007 0.00005 72 4ZZ 0.00047 -0.00027 0.00003 0.00004 -0.00002 73 4XY 0.00137 0.00165 -0.00001 0.00005 0.00002 74 4XZ 0.00057 0.00038 0.00003 -0.00004 -0.00005 75 4YZ 0.00100 0.00026 0.00002 0.00012 0.00005 76 10 H 1S 0.00529 -0.00070 0.00016 0.00046 0.00015 77 2S 0.00727 0.00009 0.00010 0.00080 0.00021 78 3PX 0.00001 -0.00030 0.00002 -0.00001 -0.00001 79 3PY 0.00009 0.00003 0.00000 0.00000 0.00000 80 3PZ -0.00003 0.00007 0.00000 0.00000 0.00000 81 11 H 1S -0.00145 -0.00345 0.00005 -0.00032 -0.00016 82 2S -0.00345 -0.00454 -0.00003 -0.00017 -0.00031 83 3PX -0.00017 -0.00032 0.00001 -0.00002 -0.00001 84 3PY 0.00031 0.00015 0.00001 0.00001 0.00002 85 3PZ 0.00005 -0.00002 0.00000 -0.00001 0.00001 86 12 H 1S -0.00385 0.00769 -0.00071 0.00022 0.00022 87 2S 0.00769 0.01404 -0.00025 0.00037 0.00025 88 3PX -0.00018 0.00021 -0.00002 0.00000 0.00001 89 3PY -0.00069 -0.00042 -0.00003 0.00000 0.00000 90 3PZ -0.00030 -0.00020 -0.00001 0.00000 0.00000 91 13 C 1S -0.00759 -0.00749 0.00004 -0.00010 -0.00016 92 2S 0.01738 0.01903 0.00003 0.00025 0.00028 93 2PX -0.02379 -0.03038 -0.00034 0.00002 0.00002 94 2PY -0.02494 -0.03936 0.00001 -0.00003 0.00037 95 2PZ -0.00974 -0.02166 0.00001 0.00037 0.00010 96 3S 0.03878 0.03447 0.00034 0.00073 0.00060 97 3PX -0.01481 -0.01409 -0.00036 -0.00007 -0.00012 98 3PY -0.01111 -0.01685 0.00011 -0.00009 0.00028 99 3PZ -0.00062 -0.00831 0.00011 0.00044 0.00006 100 4XX 0.00167 0.00236 0.00003 -0.00003 -0.00003 101 4YY -0.00154 -0.00152 -0.00002 0.00001 0.00004 102 4ZZ -0.00151 -0.00226 -0.00001 0.00001 -0.00002 103 4XY 0.00005 0.00090 -0.00003 0.00003 0.00003 104 4XZ -0.00134 -0.00121 -0.00003 0.00002 0.00006 105 4YZ -0.00265 -0.00306 -0.00002 0.00001 0.00006 106 14 H 1S 0.00529 0.00726 0.00002 -0.00009 0.00001 107 2S -0.00070 0.00008 -0.00007 -0.00004 -0.00030 108 3PX -0.00021 -0.00033 0.00000 0.00000 0.00001 109 3PY -0.00042 -0.00075 0.00000 0.00000 0.00001 110 3PZ 0.00018 0.00014 0.00000 0.00000 0.00002 111 15 H 1S -0.01585 -0.02633 -0.00011 0.00028 0.00044 112 2S -0.02633 -0.03199 -0.00033 0.00005 0.00035 113 3PX -0.00047 -0.00033 -0.00002 -0.00001 0.00000 114 3PY -0.00019 0.00005 0.00000 -0.00001 -0.00001 115 3PZ 0.00017 0.00035 0.00000 0.00000 -0.00001 116 16 H 1S 0.00530 0.00728 -0.00005 0.00001 -0.00007 117 2S -0.00070 0.00010 0.00010 -0.00027 -0.00010 118 3PX -0.00048 -0.00074 0.00000 0.00000 0.00000 119 3PY -0.00004 -0.00017 -0.00001 0.00002 0.00001 120 3PZ -0.00013 -0.00033 -0.00001 0.00001 0.00000 121 17 N 1S 0.00746 0.00522 -0.00004 -0.00043 -0.00049 122 2S -0.01947 -0.01252 -0.00023 0.00060 0.00094 123 2PX 0.02376 0.03814 -0.00011 0.00016 -0.00005 124 2PY 0.03126 0.04619 0.00008 -0.00199 -0.00204 125 2PZ 0.01754 0.02324 -0.00015 -0.00211 -0.00285 126 3S -0.03826 -0.02079 -0.00127 0.00020 0.00136 127 3PX 0.00727 0.01685 -0.00011 -0.00014 -0.00010 128 3PY 0.02055 0.02581 0.00033 -0.00093 -0.00140 129 3PZ 0.01888 0.01692 0.00047 -0.00099 -0.00166 130 4XX 0.00140 0.00273 -0.00007 -0.00006 -0.00001 131 4YY 0.00358 0.00169 0.00022 -0.00003 0.00011 132 4ZZ -0.00279 -0.00335 -0.00005 0.00011 -0.00017 133 4XY 0.00647 0.00529 0.00008 0.00022 0.00005 134 4XZ 0.00431 0.00225 0.00008 0.00018 -0.00002 135 4YZ 0.00252 -0.00016 0.00025 0.00017 0.00008 21 22 23 24 25 21 3 H 1S 0.21396 22 2S 0.13967 0.10129 23 3PX 0.00011 0.00008 0.00013 24 3PY -0.00318 -0.00135 0.00000 0.00017 25 3PZ 0.00834 0.00463 0.00000 -0.00017 0.00042 26 4 H 1S -0.02212 -0.03571 0.00378 -0.00321 0.00059 27 2S -0.03571 -0.03164 0.00277 -0.00143 -0.00108 28 3PX -0.00042 0.00111 -0.00003 0.00020 -0.00013 29 3PY 0.00267 0.00090 0.00014 -0.00012 0.00019 30 3PZ -0.00420 -0.00298 0.00001 0.00006 -0.00013 31 5 C 1S -0.00759 -0.00749 -0.00001 -0.00016 -0.00010 32 2S 0.01738 0.01903 0.00002 0.00024 0.00029 33 2PX -0.00101 -0.00198 -0.00034 0.00003 0.00003 34 2PY 0.00299 -0.00453 0.00003 0.00001 0.00036 35 2PZ -0.03568 -0.05400 0.00003 0.00037 0.00006 36 3S 0.03878 0.03447 0.00005 0.00037 0.00093 37 3PX -0.00023 -0.00079 -0.00039 0.00002 0.00004 38 3PY 0.00679 -0.00053 0.00004 -0.00001 0.00051 39 3PZ -0.01724 -0.02346 0.00002 0.00018 0.00001 40 4XX 0.00028 0.00006 0.00000 -0.00003 -0.00001 41 4YY 0.00020 -0.00034 0.00000 -0.00007 -0.00002 42 4ZZ -0.00186 -0.00114 0.00000 0.00008 0.00002 43 4XY -0.00011 -0.00017 -0.00003 0.00000 0.00000 44 4XZ -0.00025 -0.00026 0.00001 0.00001 0.00000 45 4YZ -0.00337 -0.00439 0.00000 0.00006 0.00002 46 6 H 1S 0.00529 0.00727 -0.00008 -0.00002 -0.00005 47 2S -0.00070 0.00009 0.00016 -0.00019 -0.00018 48 3PX -0.00028 -0.00044 0.00000 -0.00001 0.00000 49 3PY 0.00021 0.00020 -0.00001 0.00001 0.00000 50 3PZ -0.00036 -0.00068 -0.00001 0.00002 0.00001 51 7 H 1S -0.01585 -0.02633 0.00003 0.00045 0.00028 52 2S -0.02633 -0.03199 0.00002 0.00048 -0.00005 53 3PX 0.00001 0.00002 0.00000 0.00000 0.00000 54 3PY 0.00039 0.00048 0.00000 -0.00001 0.00000 55 3PZ -0.00037 -0.00005 0.00000 -0.00001 -0.00002 56 8 H 1S 0.00530 0.00728 0.00007 -0.00002 -0.00005 57 2S -0.00070 0.00009 -0.00019 -0.00018 -0.00017 58 3PX 0.00028 0.00041 0.00001 0.00001 0.00000 59 3PY 0.00018 0.00015 0.00001 0.00001 0.00000 60 3PZ -0.00038 -0.00070 0.00001 0.00001 0.00001 61 9 C 1S 0.00377 0.00094 0.00012 -0.00014 0.00023 62 2S -0.00863 -0.00412 0.00010 0.00008 -0.00056 63 2PX -0.00904 -0.00522 0.00020 -0.00029 -0.00048 64 2PY 0.00621 0.00946 -0.00066 0.00078 0.00064 65 2PZ 0.01277 -0.00326 0.00041 -0.00086 0.00044 66 3S -0.01852 -0.01052 0.00061 0.00003 -0.00111 67 3PX -0.00722 -0.00439 0.00011 -0.00013 -0.00030 68 3PY -0.00194 0.00099 -0.00036 0.00038 0.00022 69 3PZ 0.00801 -0.00086 0.00036 -0.00038 0.00041 70 4XX -0.00098 -0.00100 0.00003 -0.00007 -0.00007 71 4YY -0.00012 -0.00028 -0.00001 0.00004 0.00005 72 4ZZ 0.00166 0.00150 -0.00003 0.00004 0.00008 73 4XY 0.00049 0.00028 -0.00002 -0.00001 0.00000 74 4XZ 0.00086 0.00098 0.00000 -0.00006 -0.00003 75 4YZ 0.00016 -0.00111 -0.00003 0.00002 0.00009 76 10 H 1S 0.00529 -0.00072 -0.00013 0.00010 0.00047 77 2S 0.00726 0.00007 -0.00034 0.00026 0.00071 78 3PX -0.00007 -0.00012 0.00001 -0.00001 0.00000 79 3PY -0.00001 0.00025 -0.00001 0.00001 0.00000 80 3PZ 0.00006 -0.00013 0.00001 -0.00002 0.00000 81 11 H 1S -0.00384 0.00769 -0.00034 0.00066 -0.00019 82 2S 0.00769 0.01404 -0.00020 0.00042 0.00020 83 3PX 0.00018 0.00025 0.00000 0.00000 0.00000 84 3PY -0.00024 -0.00037 0.00000 0.00000 0.00000 85 3PZ -0.00071 -0.00025 -0.00001 0.00003 -0.00003 86 12 H 1S -0.00145 -0.00345 0.00013 -0.00022 -0.00025 87 2S -0.00345 -0.00454 -0.00009 -0.00024 -0.00024 88 3PX -0.00025 -0.00026 0.00000 -0.00001 -0.00002 89 3PY 0.00021 0.00022 0.00001 0.00002 0.00001 90 3PZ 0.00014 -0.00009 0.00001 -0.00001 0.00000 91 13 C 1S 0.00378 0.00095 -0.00011 -0.00013 0.00024 92 2S -0.00865 -0.00414 -0.00013 0.00009 -0.00056 93 2PX 0.01043 0.00592 0.00030 0.00028 0.00056 94 2PY 0.00526 0.00894 0.00075 0.00068 0.00055 95 2PZ 0.01215 -0.00360 -0.00048 -0.00083 0.00043 96 3S -0.01851 -0.01052 -0.00068 0.00009 -0.00106 97 3PX 0.00749 0.00441 0.00016 0.00013 0.00034 98 3PY -0.00268 0.00056 0.00039 0.00033 0.00016 99 3PZ 0.00751 -0.00115 -0.00038 -0.00035 0.00041 100 4XX -0.00114 -0.00115 -0.00004 -0.00006 -0.00007 101 4YY -0.00005 -0.00023 0.00002 0.00003 0.00005 102 4ZZ 0.00175 0.00160 0.00004 0.00002 0.00008 103 4XY -0.00036 -0.00026 -0.00001 0.00003 0.00002 104 4XZ -0.00063 -0.00089 0.00002 0.00007 0.00005 105 4YZ 0.00026 -0.00100 0.00004 0.00001 0.00008 106 14 H 1S -0.00385 0.00769 0.00039 0.00063 -0.00022 107 2S 0.00768 0.01403 0.00026 0.00040 0.00019 108 3PX -0.00025 -0.00030 0.00000 0.00000 -0.00001 109 3PY -0.00022 -0.00034 0.00000 0.00000 0.00000 110 3PZ -0.00070 -0.00023 0.00001 0.00003 -0.00003 111 15 H 1S 0.00530 -0.00070 0.00017 0.00009 0.00047 112 2S 0.00728 0.00009 0.00041 0.00022 0.00069 113 3PX 0.00007 0.00013 0.00001 0.00001 0.00000 114 3PY -0.00002 0.00024 0.00001 0.00001 0.00000 115 3PZ 0.00005 -0.00014 -0.00001 -0.00001 0.00000 116 16 H 1S -0.00146 -0.00346 -0.00017 -0.00020 -0.00024 117 2S -0.00346 -0.00454 0.00005 -0.00025 -0.00024 118 3PX 0.00028 0.00027 0.00000 0.00001 0.00002 119 3PY 0.00019 0.00020 -0.00001 0.00002 0.00001 120 3PZ 0.00012 -0.00010 -0.00001 -0.00001 0.00000 121 17 N 1S 0.00746 0.00522 -0.00004 -0.00042 -0.00050 122 2S -0.01948 -0.01253 0.00007 0.00097 0.00060 123 2PX 0.00158 0.00216 -0.00040 -0.00016 -0.00018 124 2PY 0.00408 0.00211 -0.00017 -0.00225 -0.00232 125 2PZ 0.04278 0.06418 -0.00017 -0.00218 -0.00231 126 3S -0.03825 -0.02078 0.00009 0.00186 -0.00018 127 3PX 0.00148 0.00144 -0.00004 -0.00013 -0.00007 128 3PY 0.01347 0.00695 -0.00010 -0.00155 -0.00078 129 3PZ 0.02545 0.03444 -0.00012 -0.00162 -0.00111 130 4XX -0.00219 -0.00147 -0.00003 -0.00003 -0.00020 131 4YY -0.00515 -0.00372 0.00001 -0.00003 -0.00015 132 4ZZ 0.00952 0.00627 0.00002 -0.00004 0.00040 133 4XY -0.00018 -0.00024 -0.00018 0.00001 0.00002 134 4XZ 0.00041 0.00013 -0.00018 0.00000 0.00004 135 4YZ -0.00046 -0.00324 0.00002 -0.00010 0.00021 26 27 28 29 30 26 4 H 1S 0.21396 27 2S 0.13967 0.10129 28 3PX -0.00650 -0.00332 0.00035 29 3PY 0.00606 0.00341 -0.00019 0.00027 30 3PZ 0.00082 0.00076 -0.00001 -0.00001 0.00010 31 5 C 1S 0.00378 0.00094 -0.00016 0.00024 -0.00008 32 2S -0.00865 -0.00414 0.00041 -0.00035 -0.00021 33 2PX -0.00754 0.00521 0.00028 -0.00035 0.00088 34 2PY 0.00411 -0.00511 -0.00033 0.00024 -0.00076 35 2PZ 0.01450 0.00862 -0.00046 0.00042 0.00089 36 3S -0.01852 -0.01052 0.00093 -0.00042 -0.00074 37 3PX -0.00939 -0.00121 0.00019 -0.00039 0.00039 38 3PY 0.00108 -0.00346 -0.00012 0.00027 -0.00037 39 3PZ 0.00554 0.00276 -0.00022 0.00025 0.00045 40 4XX -0.00008 0.00039 0.00002 -0.00001 0.00001 41 4YY 0.00130 0.00115 -0.00005 -0.00001 -0.00004 42 4ZZ -0.00067 -0.00133 -0.00001 0.00006 0.00007 43 4XY -0.00083 -0.00143 -0.00001 -0.00002 -0.00005 44 4XZ 0.00028 0.00046 0.00000 0.00000 0.00001 45 4YZ 0.00115 0.00023 -0.00005 0.00006 0.00012 46 6 H 1S -0.00385 0.00768 0.00036 -0.00032 0.00061 47 2S 0.00768 0.01403 0.00006 0.00005 0.00051 48 3PX 0.00032 0.00002 -0.00001 0.00002 -0.00001 49 3PY -0.00043 -0.00005 0.00002 -0.00002 0.00001 50 3PZ -0.00056 -0.00051 0.00001 -0.00001 0.00000 51 7 H 1S 0.00530 -0.00070 -0.00026 0.00028 0.00033 52 2S 0.00728 0.00009 -0.00039 0.00033 0.00065 53 3PX -0.00007 0.00017 0.00000 -0.00001 0.00001 54 3PY -0.00001 -0.00016 -0.00001 0.00001 -0.00002 55 3PZ 0.00005 0.00020 0.00000 0.00000 0.00001 56 8 H 1S -0.00146 -0.00346 0.00006 -0.00012 -0.00033 57 2S -0.00346 -0.00454 -0.00008 -0.00026 -0.00022 58 3PX -0.00007 0.00006 0.00001 -0.00001 0.00000 59 3PY -0.00005 -0.00021 0.00001 0.00000 -0.00002 60 3PZ 0.00035 0.00027 0.00001 0.00002 0.00001 61 9 C 1S -0.00759 -0.00749 -0.00006 -0.00009 -0.00015 62 2S 0.01738 0.01901 0.00002 0.00025 0.00028 63 2PX 0.02053 0.02488 -0.00033 0.00003 0.00005 64 2PY -0.02714 -0.04207 0.00004 -0.00004 0.00037 65 2PZ -0.01118 -0.02344 0.00005 0.00036 0.00009 66 3S 0.03879 0.03448 -0.00022 0.00075 0.00062 67 3PX 0.01358 0.01179 -0.00035 0.00013 0.00017 68 3PY -0.01252 -0.01813 -0.00007 -0.00009 0.00027 69 3PZ -0.00155 -0.00916 -0.00004 0.00044 0.00005 70 4XX 0.00174 0.00225 -0.00004 -0.00003 -0.00003 71 4YY -0.00149 -0.00131 0.00003 0.00001 0.00004 72 4ZZ -0.00163 -0.00236 0.00001 0.00001 -0.00002 73 4XY -0.00060 -0.00153 -0.00002 -0.00002 -0.00001 74 4XZ 0.00083 0.00056 -0.00003 -0.00002 -0.00005 75 4YZ -0.00274 -0.00307 0.00003 0.00001 0.00006 76 10 H 1S -0.01585 -0.02632 0.00016 0.00027 0.00043 77 2S -0.02632 -0.03198 0.00036 0.00002 0.00033 78 3PX 0.00045 0.00036 -0.00001 0.00001 0.00000 79 3PY -0.00024 0.00002 0.00000 -0.00002 -0.00001 80 3PZ 0.00014 0.00033 0.00000 0.00000 -0.00001 81 11 H 1S 0.00529 0.00726 -0.00003 -0.00009 0.00001 82 2S -0.00071 0.00007 0.00005 -0.00004 -0.00030 83 3PX 0.00018 0.00026 0.00000 0.00000 -0.00001 84 3PY -0.00044 -0.00078 0.00000 0.00000 0.00001 85 3PZ 0.00017 0.00012 0.00000 0.00000 0.00002 86 12 H 1S 0.00529 0.00728 0.00005 0.00001 -0.00008 87 2S -0.00071 0.00009 -0.00013 -0.00026 -0.00010 88 3PX 0.00047 0.00070 0.00000 0.00000 0.00000 89 3PY -0.00008 -0.00024 0.00002 0.00002 0.00001 90 3PZ -0.00016 -0.00038 0.00001 0.00001 0.00000 91 13 C 1S 0.00377 0.00094 -0.00027 0.00009 0.00005 92 2S -0.00864 -0.00413 0.00029 -0.00049 -0.00008 93 2PX 0.00246 0.01092 0.00094 0.00100 0.00045 94 2PY 0.01637 0.00191 -0.00070 0.00045 0.00005 95 2PZ 0.00310 0.00210 -0.00002 0.00035 0.00002 96 3S -0.01852 -0.01052 0.00027 -0.00123 0.00001 97 3PX -0.00183 0.00330 0.00057 0.00044 0.00009 98 3PY 0.01036 0.00210 -0.00047 0.00030 0.00018 99 3PZ -0.00307 -0.00238 0.00001 0.00012 0.00004 100 4XX 0.00010 0.00093 -0.00001 -0.00005 -0.00001 101 4YY -0.00006 -0.00049 0.00001 0.00007 0.00005 102 4ZZ 0.00053 -0.00022 -0.00003 0.00003 -0.00003 103 4XY -0.00135 -0.00183 -0.00001 -0.00002 -0.00001 104 4XZ -0.00044 -0.00045 0.00003 0.00005 0.00006 105 4YZ 0.00113 0.00042 -0.00001 0.00011 0.00005 106 14 H 1S -0.00145 -0.00345 -0.00009 -0.00031 -0.00016 107 2S -0.00345 -0.00454 -0.00001 -0.00017 -0.00031 108 3PX 0.00021 0.00033 0.00001 0.00002 0.00002 109 3PY 0.00029 0.00012 -0.00001 0.00001 0.00001 110 3PZ 0.00004 -0.00004 0.00000 -0.00001 0.00001 111 15 H 1S 0.00529 -0.00070 -0.00010 0.00047 0.00015 112 2S 0.00727 0.00008 0.00000 0.00080 0.00021 113 3PX 0.00000 0.00030 0.00002 0.00001 0.00000 114 3PY 0.00009 0.00000 -0.00001 0.00000 0.00000 115 3PZ -0.00003 0.00005 0.00000 0.00000 0.00000 116 16 H 1S -0.00385 0.00768 0.00074 0.00015 0.00017 117 2S 0.00769 0.01403 0.00030 0.00034 0.00023 118 3PX 0.00010 -0.00026 -0.00002 0.00000 0.00000 119 3PY -0.00070 -0.00040 0.00003 -0.00001 0.00000 120 3PZ -0.00031 -0.00018 0.00001 -0.00001 0.00000 121 17 N 1S 0.00746 0.00522 -0.00003 -0.00043 -0.00049 122 2S -0.01948 -0.01254 0.00035 0.00057 0.00092 123 2PX -0.01937 -0.03180 -0.00018 -0.00048 -0.00032 124 2PY 0.03340 0.04965 -0.00039 -0.00194 -0.00201 125 2PZ 0.01894 0.02553 -0.00024 -0.00208 -0.00284 126 3S -0.03824 -0.02079 0.00137 0.00007 0.00128 127 3PX -0.00396 -0.01308 -0.00018 0.00000 -0.00014 128 3PY 0.02110 0.02729 -0.00050 -0.00090 -0.00137 129 3PZ 0.01923 0.01789 -0.00067 -0.00093 -0.00162 130 4XX -0.00015 0.00154 0.00008 -0.00013 -0.00002 131 4YY 0.00464 0.00261 -0.00022 0.00003 0.00013 132 4ZZ -0.00231 -0.00308 0.00005 0.00013 -0.00017 133 4XY -0.00587 -0.00528 0.00001 -0.00020 -0.00003 134 4XZ -0.00425 -0.00263 0.00003 -0.00015 0.00001 135 4YZ 0.00334 0.00042 -0.00023 0.00023 0.00010 31 32 33 34 35 31 5 C 1S 2.05256 32 2S -0.05907 0.31571 33 2PX -0.00006 0.00011 0.43840 34 2PY 0.00845 -0.01394 0.00025 0.40502 35 2PZ -0.01490 0.02456 -0.00045 0.05880 0.33480 36 3S -0.17758 0.28724 0.00027 -0.03685 0.06490 37 3PX -0.00001 0.00003 0.20102 0.00023 -0.00038 38 3PY 0.00084 -0.00356 0.00022 0.17261 0.05005 39 3PZ -0.00148 0.00627 -0.00038 0.05006 0.11284 40 4XX -0.01405 -0.00772 -0.00277 -0.01909 0.00103 41 4YY -0.01403 -0.00789 0.00211 0.00411 0.00410 42 4ZZ -0.01399 -0.00827 0.00064 0.01747 -0.00951 43 4XY 0.00000 0.00000 -0.02054 0.00243 0.00156 44 4XZ 0.00000 0.00000 -0.00147 0.00155 0.00073 45 4YZ -0.00004 0.00036 0.00156 0.00209 0.02167 46 6 H 1S -0.05843 0.11411 0.21861 -0.16244 -0.00512 47 2S -0.01081 0.03056 0.16033 -0.11845 -0.00496 48 3PX 0.00463 -0.00847 -0.00175 0.00705 -0.00001 49 3PY -0.00335 0.00626 0.00790 0.00085 0.00131 50 3PZ -0.00026 0.00026 -0.00152 0.00245 0.00527 51 7 H 1S -0.05843 0.11412 0.01566 0.18920 0.19535 52 2S -0.01082 0.03057 0.01148 0.13945 0.14206 53 3PX 0.00033 -0.00061 0.00752 -0.00057 -0.00063 54 3PY 0.00409 -0.00737 -0.00050 0.00080 -0.00518 55 3PZ 0.00398 -0.00751 -0.00073 -0.00725 -0.00395 56 8 H 1S -0.05843 0.11411 -0.23340 -0.14012 0.00950 57 2S -0.01082 0.03057 -0.17119 -0.10208 0.00576 58 3PX -0.00494 0.00905 -0.00303 -0.00649 0.00066 59 3PY -0.00288 0.00539 -0.00741 0.00228 0.00177 60 3PZ 0.00005 -0.00030 0.00227 0.00270 0.00512 61 9 C 1S -0.00341 0.00556 -0.00794 0.00828 -0.00403 62 2S 0.00556 -0.01313 0.01845 -0.01915 0.00919 63 2PX 0.00340 -0.00776 0.00174 -0.02933 0.01754 64 2PY -0.00758 0.01750 -0.02473 0.01248 -0.03141 65 2PZ 0.00887 -0.02062 0.00940 -0.02525 0.00817 66 3S 0.01192 -0.01697 0.05073 -0.04196 0.00633 67 3PX 0.00027 0.00005 0.00321 -0.02235 0.00324 68 3PY -0.00539 0.00813 -0.01859 0.00209 -0.02118 69 3PZ 0.00919 -0.01449 -0.00341 -0.01617 0.00927 70 4XX 0.00045 -0.00157 0.00115 -0.00269 0.00266 71 4YY -0.00044 0.00057 -0.00055 0.00140 -0.00251 72 4ZZ -0.00129 0.00243 -0.00213 0.00338 -0.00180 73 4XY -0.00021 0.00035 -0.00002 -0.00069 0.00049 74 4XZ -0.00039 0.00101 -0.00043 0.00327 -0.00442 75 4YZ 0.00111 -0.00268 0.00299 -0.00462 0.00530 76 10 H 1S 0.00378 -0.00865 0.00411 -0.01607 0.00300 77 2S 0.00094 -0.00414 0.00298 -0.00125 0.01082 78 3PX 0.00004 -0.00008 0.00008 0.00000 0.00057 79 3PY -0.00010 0.00050 -0.00044 0.00042 -0.00092 80 3PZ -0.00027 0.00027 0.00003 0.00073 0.00092 81 11 H 1S -0.00759 0.01738 -0.01268 0.02322 -0.02415 82 2S -0.00749 0.01902 -0.02576 0.03670 -0.03049 83 3PX -0.00016 0.00029 0.00013 -0.00036 0.00000 84 3PY 0.00009 -0.00023 -0.00036 -0.00007 -0.00001 85 3PZ 0.00004 0.00002 -0.00001 0.00000 -0.00034 86 12 H 1S 0.00377 -0.00864 0.01312 -0.00414 0.00972 87 2S 0.00094 -0.00413 -0.00271 -0.00876 0.00657 88 3PX 0.00022 -0.00056 0.00043 -0.00059 0.00059 89 3PY 0.00014 -0.00012 0.00077 0.00064 -0.00033 90 3PZ -0.00014 -0.00008 -0.00049 -0.00075 0.00035 91 13 C 1S -0.00341 0.00556 0.00844 0.00747 -0.00456 92 2S 0.00556 -0.01313 -0.01962 -0.01726 0.01042 93 2PX -0.00356 0.00810 0.00507 0.02830 -0.02027 94 2PY -0.00724 0.01671 0.02334 0.00724 -0.03109 95 2PZ 0.00910 -0.02113 -0.01157 -0.02608 0.01008 96 3S 0.01192 -0.01698 -0.05411 -0.03678 0.00974 97 3PX -0.00020 -0.00018 0.00700 0.02075 -0.00511 98 3PY -0.00537 0.00814 0.01670 -0.00179 -0.02192 99 3PZ 0.00921 -0.01448 0.00199 -0.01784 0.00935 100 4XX 0.00053 -0.00173 -0.00129 -0.00280 0.00314 101 4YY -0.00048 0.00062 0.00052 0.00122 -0.00244 102 4ZZ -0.00133 0.00254 0.00239 0.00352 -0.00246 103 4XY 0.00017 -0.00027 0.00002 0.00088 -0.00077 104 4XZ 0.00036 -0.00096 -0.00050 -0.00319 0.00459 105 4YZ 0.00106 -0.00256 -0.00304 -0.00405 0.00508 106 14 H 1S -0.00759 0.01738 0.01332 0.02193 -0.02499 107 2S -0.00749 0.01903 0.02723 0.03407 -0.03222 108 3PX 0.00017 -0.00031 0.00020 0.00034 -0.00004 109 3PY 0.00008 -0.00020 0.00033 -0.00014 -0.00003 110 3PZ 0.00003 0.00004 -0.00003 -0.00002 -0.00033 111 15 H 1S 0.00378 -0.00865 -0.00547 -0.01559 0.00331 112 2S 0.00094 -0.00414 -0.00238 -0.00098 0.01100 113 3PX -0.00007 0.00015 0.00009 0.00007 -0.00060 114 3PY -0.00010 0.00049 0.00041 0.00037 -0.00089 115 3PZ -0.00027 0.00026 0.00010 0.00072 0.00095 116 16 H 1S 0.00377 -0.00864 -0.01281 -0.00285 0.01056 117 2S 0.00094 -0.00413 0.00225 -0.00900 0.00641 118 3PX -0.00021 0.00054 0.00040 0.00056 -0.00062 119 3PY 0.00016 -0.00018 -0.00077 0.00066 -0.00022 120 3PZ -0.00012 -0.00012 0.00041 -0.00083 0.00036 121 17 N 1S 0.00668 -0.01105 0.00020 -0.02568 0.04525 122 2S -0.00965 0.01517 -0.00044 0.05650 -0.09955 123 2PX -0.00022 0.00044 0.00213 0.00064 -0.00113 124 2PY 0.02842 -0.05770 0.00064 -0.08178 0.14784 125 2PZ -0.05007 0.10167 -0.00113 0.14784 -0.25835 126 3S 0.00458 -0.01271 -0.00057 0.07660 -0.13494 127 3PX -0.00009 0.00018 0.01448 0.00041 -0.00071 128 3PY 0.01098 -0.02370 0.00039 -0.03856 0.09346 129 3PZ -0.01935 0.04177 -0.00071 0.09348 -0.15018 130 4XX 0.00276 -0.00537 -0.00021 -0.00489 0.00498 131 4YY 0.00034 -0.00096 0.00023 -0.00948 -0.00140 132 4ZZ -0.00474 0.00832 0.00000 0.01104 0.00229 133 4XY 0.00002 -0.00004 -0.00864 0.00029 0.00023 134 4XZ -0.00004 0.00007 0.01102 0.00023 0.00003 135 4YZ 0.00491 -0.00898 0.00023 0.00364 0.00976 36 37 38 39 40 36 3S 0.29835 37 3PX 0.00005 0.09346 38 3PY -0.00633 0.00013 0.07718 39 3PZ 0.01113 -0.00022 0.02870 0.04291 40 4XX -0.00403 -0.00127 -0.00774 -0.00125 0.00136 41 4YY -0.00603 0.00096 0.00175 0.00155 0.00021 42 4ZZ -0.01022 0.00031 0.00650 -0.00118 -0.00077 43 4XY 0.00002 -0.00956 0.00112 0.00070 0.00003 44 4XZ -0.00003 -0.00035 0.00070 0.00036 -0.00007 45 4YZ 0.00405 0.00070 0.00289 0.00688 0.00014 46 6 H 1S 0.11619 0.10054 -0.06787 -0.01448 0.00386 47 2S 0.03282 0.07362 -0.05009 -0.00990 0.00415 48 3PX -0.00828 -0.00080 0.00295 0.00054 -0.00013 49 3PY 0.00580 0.00363 0.00047 0.00049 -0.00023 50 3PZ 0.00082 -0.00068 0.00141 0.00190 -0.00005 51 7 H 1S 0.11619 0.00716 0.09394 0.07778 -0.00996 52 2S 0.03282 0.00524 0.06839 0.05764 -0.00630 53 3PX -0.00059 0.00347 -0.00028 -0.00025 -0.00001 54 3PY -0.00753 -0.00023 -0.00008 -0.00164 0.00008 55 3PZ -0.00677 -0.00034 -0.00331 -0.00183 0.00051 56 8 H 1S 0.11620 -0.10746 -0.05760 -0.00775 0.00581 57 2S 0.03283 -0.07868 -0.04257 -0.00498 0.00562 58 3PX 0.00885 -0.00140 -0.00266 -0.00028 0.00012 59 3PY 0.00495 -0.00341 0.00109 0.00076 -0.00018 60 3PZ 0.00027 0.00102 0.00151 0.00187 -0.00007 61 9 C 1S 0.01192 -0.00832 0.00663 -0.00058 -0.00105 62 2S -0.01697 0.01313 -0.01017 0.00039 0.00185 63 2PX -0.00416 0.00340 -0.02250 0.00324 0.00080 64 2PY 0.03481 -0.01875 0.00215 -0.02105 -0.00250 65 2PZ -0.05610 -0.00340 -0.01602 0.00902 0.00173 66 3S -0.01411 0.02529 -0.01640 -0.00485 0.00309 67 3PX 0.00519 0.00187 -0.01243 -0.00272 0.00070 68 3PY 0.01172 -0.01078 -0.00255 -0.01043 -0.00121 69 3PZ -0.02772 -0.00563 -0.00823 0.00554 0.00122 70 4XX -0.00274 0.00052 -0.00149 0.00146 0.00024 71 4YY -0.00066 -0.00011 0.00053 -0.00028 -0.00016 72 4ZZ 0.00398 -0.00134 0.00162 -0.00111 -0.00028 73 4XY 0.00160 -0.00046 0.00054 -0.00048 0.00012 74 4XZ -0.00033 -0.00026 0.00080 -0.00129 -0.00023 75 4YZ -0.00307 0.00106 -0.00176 0.00182 0.00030 76 10 H 1S -0.01852 -0.00267 -0.01056 -0.00110 0.00056 77 2S -0.01052 -0.00203 -0.00203 0.00357 -0.00024 78 3PX -0.00003 0.00006 -0.00015 0.00016 -0.00001 79 3PY 0.00125 -0.00016 0.00029 -0.00041 -0.00005 80 3PZ 0.00021 0.00003 0.00049 0.00055 -0.00002 81 11 H 1S 0.03878 -0.00225 0.01030 -0.01524 -0.00189 82 2S 0.03447 -0.01015 0.01570 -0.01421 -0.00265 83 3PX 0.00066 0.00009 -0.00028 -0.00014 -0.00001 84 3PY -0.00068 -0.00042 -0.00012 0.00009 -0.00001 85 3PZ 0.00033 0.00010 -0.00010 -0.00035 -0.00001 86 12 H 1S -0.01851 0.00790 0.00341 0.00678 0.00167 87 2S -0.01051 -0.00079 -0.00038 0.00450 0.00138 88 3PX -0.00110 0.00040 -0.00017 0.00034 0.00009 89 3PY -0.00017 0.00032 0.00031 -0.00014 -0.00003 90 3PZ -0.00059 -0.00039 -0.00041 0.00019 0.00004 91 13 C 1S 0.01192 0.00889 0.00577 -0.00114 -0.00118 92 2S -0.01697 -0.01403 -0.00881 0.00128 0.00216 93 2PX 0.00393 0.00722 0.02089 -0.00512 -0.00113 94 2PY 0.03442 0.01687 -0.00178 -0.02180 -0.00269 95 2PZ -0.05635 0.00197 -0.01770 0.00912 0.00226 96 3S -0.01411 -0.02705 -0.01381 -0.00315 0.00368 97 3PX -0.00579 0.00453 0.01117 0.00178 -0.00085 98 3PY 0.01227 0.00940 -0.00472 -0.01132 -0.00130 99 3PZ -0.02736 0.00489 -0.00952 0.00505 0.00144 100 4XX -0.00296 -0.00068 -0.00159 0.00172 0.00025 101 4YY -0.00039 0.00022 0.00059 -0.00037 -0.00014 102 4ZZ 0.00393 0.00144 0.00157 -0.00134 -0.00034 103 4XY -0.00153 -0.00045 -0.00036 0.00041 -0.00013 104 4XZ 0.00054 -0.00021 -0.00070 0.00127 0.00022 105 4YZ -0.00301 -0.00106 -0.00155 0.00174 0.00032 106 14 H 1S 0.03878 0.00227 0.01007 -0.01538 -0.00217 107 2S 0.03447 0.01071 0.01466 -0.01489 -0.00301 108 3PX -0.00070 0.00016 0.00025 0.00012 0.00000 109 3PY -0.00061 0.00040 -0.00019 0.00005 -0.00001 110 3PZ 0.00037 -0.00014 -0.00010 -0.00035 -0.00001 111 15 H 1S -0.01851 0.00154 -0.01077 -0.00124 0.00080 112 2S -0.01051 0.00206 -0.00223 0.00344 -0.00012 113 3PX 0.00017 0.00009 0.00020 -0.00016 0.00000 114 3PY 0.00124 0.00015 0.00025 -0.00041 -0.00007 115 3PZ 0.00021 0.00005 0.00048 0.00056 -0.00003 116 16 H 1S -0.01852 -0.00708 0.00415 0.00727 0.00177 117 2S -0.01052 0.00103 -0.00048 0.00444 0.00131 118 3PX 0.00104 0.00038 0.00013 -0.00036 -0.00010 119 3PY -0.00028 -0.00034 0.00033 -0.00009 -0.00001 120 3PZ -0.00066 0.00033 -0.00045 0.00019 0.00005 121 17 N 1S 0.02244 0.00001 -0.00098 0.00172 0.00306 122 2S -0.05582 -0.00002 0.00229 -0.00404 -0.00637 123 2PX 0.00023 -0.01520 0.00017 -0.00029 0.00028 124 2PY -0.02919 0.00016 -0.03687 0.03819 0.00939 125 2PZ 0.05143 -0.00028 0.03819 -0.08248 -0.01166 126 3S -0.09902 -0.00003 0.00429 -0.00755 -0.00773 127 3PX 0.00005 -0.00297 0.00011 -0.00019 0.00006 128 3PY -0.00564 0.00010 -0.01708 0.02487 0.00479 129 3PZ 0.00995 -0.00018 0.02487 -0.04678 -0.00675 130 4XX -0.00463 -0.00006 -0.00149 0.00132 0.00062 131 4YY 0.00006 0.00008 -0.00442 -0.00179 0.00038 132 4ZZ 0.00992 -0.00001 0.00567 0.00088 -0.00070 133 4XY -0.00004 -0.00410 0.00011 0.00009 0.00004 134 4XZ 0.00007 0.00573 0.00009 0.00000 -0.00008 135 4YZ -0.00954 0.00009 0.00214 0.00416 0.00010 41 42 43 44 45 41 4YY 0.00057 42 4ZZ 0.00016 0.00184 43 4XY -0.00008 0.00004 0.00120 44 4XZ 0.00002 0.00006 -0.00013 0.00026 45 4YZ 0.00013 -0.00056 0.00002 0.00005 0.00166 46 6 H 1S -0.00262 -0.00972 -0.01165 -0.00085 0.00044 47 2S -0.00049 -0.00629 -0.00904 -0.00023 0.00013 48 3PX 0.00023 0.00049 0.00012 0.00003 0.00000 49 3PY -0.00009 -0.00011 -0.00036 -0.00002 0.00008 50 3PZ 0.00007 -0.00007 0.00011 0.00002 0.00033 51 7 H 1S 0.00088 0.00061 0.00101 0.00099 0.01205 52 2S 0.00148 0.00218 0.00075 0.00078 0.00935 53 3PX 0.00004 0.00002 -0.00036 -0.00002 -0.00001 54 3PY 0.00011 0.00035 0.00001 0.00000 -0.00030 55 3PZ 0.00007 -0.00008 -0.00002 -0.00003 -0.00020 56 8 H 1S -0.00453 -0.00975 0.01069 -0.00023 -0.00032 57 2S -0.00198 -0.00626 0.00833 -0.00062 -0.00042 58 3PX -0.00026 -0.00050 0.00011 -0.00001 0.00002 59 3PY -0.00012 -0.00006 0.00037 0.00003 0.00006 60 3PZ 0.00010 -0.00003 -0.00008 0.00001 0.00034 61 9 C 1S -0.00076 0.00053 0.00113 -0.00045 -0.00003 62 2S 0.00130 -0.00173 -0.00271 0.00115 -0.00007 63 2PX 0.00320 -0.00254 -0.00397 0.00417 -0.00160 64 2PY -0.00255 0.00297 0.00454 -0.00387 0.00189 65 2PZ 0.00145 -0.00144 -0.00344 0.00089 -0.00037 66 3S 0.00059 -0.00310 -0.00362 -0.00010 0.00136 67 3PX 0.00068 -0.00148 -0.00150 0.00128 0.00004 68 3PY -0.00109 0.00180 0.00177 -0.00102 -0.00008 69 3PZ 0.00061 -0.00081 -0.00130 0.00041 0.00034 70 4XX 0.00030 -0.00032 -0.00008 0.00000 -0.00022 71 4YY -0.00016 0.00034 -0.00010 0.00017 -0.00009 72 4ZZ -0.00022 0.00025 0.00035 -0.00022 0.00014 73 4XY -0.00018 -0.00014 0.00035 -0.00041 0.00033 74 4XZ 0.00004 0.00015 -0.00003 0.00003 -0.00038 75 4YZ 0.00005 -0.00019 -0.00022 0.00000 0.00043 76 10 H 1S -0.00004 0.00004 -0.00102 -0.00050 0.00142 77 2S -0.00036 0.00082 -0.00029 -0.00043 0.00190 78 3PX 0.00005 -0.00002 -0.00005 0.00006 0.00001 79 3PY -0.00006 0.00006 0.00011 -0.00004 -0.00003 80 3PZ 0.00001 -0.00001 0.00000 0.00003 0.00002 81 11 H 1S -0.00133 0.00184 0.00257 -0.00117 -0.00012 82 2S -0.00134 0.00257 0.00288 -0.00089 -0.00095 83 3PX 0.00003 -0.00003 -0.00006 0.00006 -0.00002 84 3PY -0.00001 0.00003 0.00001 -0.00002 0.00003 85 3PZ -0.00002 0.00003 0.00003 -0.00003 0.00003 86 12 H 1S -0.00004 -0.00107 -0.00017 -0.00088 0.00028 87 2S -0.00013 -0.00103 0.00105 -0.00117 0.00008 88 3PX 0.00004 -0.00008 -0.00008 0.00004 -0.00002 89 3PY -0.00003 0.00006 0.00000 -0.00006 0.00003 90 3PZ 0.00001 -0.00004 -0.00003 0.00002 0.00001 91 13 C 1S -0.00057 0.00047 -0.00108 0.00057 -0.00001 92 2S 0.00085 -0.00159 0.00260 -0.00143 -0.00012 93 2PX -0.00262 0.00220 -0.00428 0.00489 0.00156 94 2PY -0.00154 0.00229 -0.00395 0.00399 0.00161 95 2PZ 0.00103 -0.00146 0.00360 -0.00149 -0.00058 96 3S -0.00001 -0.00309 0.00335 -0.00027 0.00115 97 3PX -0.00048 0.00143 -0.00156 0.00151 -0.00007 98 3PY -0.00074 0.00153 -0.00158 0.00109 -0.00007 99 3PZ 0.00042 -0.00085 0.00133 -0.00062 0.00031 100 4XX 0.00030 -0.00029 0.00013 -0.00013 -0.00022 101 4YY -0.00019 0.00032 0.00003 -0.00006 -0.00004 102 4ZZ -0.00015 0.00024 -0.00033 0.00026 0.00010 103 4XY 0.00007 0.00025 0.00037 -0.00042 -0.00026 104 4XZ -0.00007 -0.00014 -0.00004 0.00007 0.00044 105 4YZ 0.00001 -0.00019 0.00020 0.00003 0.00040 106 14 H 1S -0.00090 0.00169 -0.00247 0.00145 -0.00009 107 2S -0.00086 0.00246 -0.00274 0.00120 -0.00087 108 3PX -0.00002 0.00003 -0.00006 0.00007 0.00002 109 3PY -0.00001 0.00002 0.00000 0.00002 0.00002 110 3PZ -0.00001 0.00003 -0.00002 0.00003 0.00002 111 15 H 1S -0.00021 -0.00002 0.00102 0.00058 0.00130 112 2S -0.00042 0.00076 0.00039 0.00069 0.00183 113 3PX -0.00004 0.00002 -0.00007 0.00007 -0.00001 114 3PY -0.00004 0.00005 -0.00010 0.00004 -0.00002 115 3PZ 0.00002 -0.00001 0.00000 -0.00003 0.00002 116 16 H 1S -0.00005 -0.00116 -0.00001 0.00069 0.00020 117 2S 0.00006 -0.00115 -0.00121 0.00099 0.00005 118 3PX -0.00003 0.00007 -0.00007 0.00006 0.00002 119 3PY -0.00003 0.00005 0.00001 0.00006 0.00002 120 3PZ 0.00001 -0.00005 0.00003 -0.00003 0.00001 121 17 N 1S 0.00042 -0.00513 0.00002 -0.00004 0.00537 122 2S -0.00043 0.01208 -0.00005 0.00009 -0.01210 123 2PX -0.00031 0.00001 0.00960 -0.01127 -0.00034 124 2PY 0.01052 -0.01685 -0.00035 -0.00034 0.00180 125 2PZ -0.00034 0.00659 -0.00034 0.00002 -0.02070 126 3S 0.00004 0.01637 -0.00007 0.00012 -0.01579 127 3PX -0.00011 0.00004 0.00489 -0.00667 -0.00015 128 3PY 0.00612 -0.00983 -0.00012 -0.00014 0.00149 129 3PZ 0.00031 0.00453 -0.00014 0.00005 -0.01199 130 4XX 0.00029 -0.00065 0.00003 -0.00006 0.00018 131 4YY -0.00008 -0.00034 -0.00009 0.00000 0.00017 132 4ZZ -0.00023 0.00027 0.00006 0.00005 0.00031 133 4XY -0.00008 0.00004 0.00075 -0.00025 0.00001 134 4XZ 0.00003 0.00005 -0.00038 -0.00003 0.00006 135 4YZ 0.00024 0.00026 0.00003 0.00005 0.00076 46 47 48 49 50 46 6 H 1S 0.21396 47 2S 0.13968 0.10131 48 3PX -0.00659 -0.00339 0.00035 49 3PY 0.00583 0.00322 -0.00018 0.00027 50 3PZ -0.00151 -0.00116 0.00003 -0.00001 0.00010 51 7 H 1S -0.02212 -0.03571 -0.00013 0.00345 0.00361 52 2S -0.03571 -0.03164 0.00132 0.00146 0.00266 53 3PX 0.00375 0.00286 -0.00002 0.00012 -0.00004 54 3PY -0.00329 -0.00121 0.00022 -0.00017 -0.00007 55 3PZ -0.00023 0.00114 0.00009 -0.00019 -0.00008 56 8 H 1S -0.02212 -0.03572 -0.00444 -0.00225 0.00040 57 2S -0.03572 -0.03165 -0.00185 -0.00272 0.00030 58 3PX 0.00422 0.00158 -0.00034 0.00011 -0.00001 59 3PY -0.00268 -0.00289 -0.00008 -0.00002 0.00006 60 3PZ 0.00012 0.00019 0.00004 0.00005 0.00008 61 9 C 1S -0.00759 -0.00749 -0.00004 -0.00006 0.00017 62 2S 0.01738 0.01903 -0.00001 0.00019 -0.00032 63 2PX 0.02150 0.02685 -0.00034 0.00000 -0.00001 64 2PY -0.02457 -0.03686 0.00001 -0.00017 -0.00032 65 2PZ 0.01472 0.02933 -0.00002 -0.00031 0.00023 66 3S 0.03878 0.03447 -0.00028 0.00062 -0.00073 67 3PX 0.01375 0.01257 -0.00036 0.00006 -0.00016 68 3PY -0.01206 -0.01607 -0.00007 -0.00022 -0.00021 69 3PZ 0.00296 0.01163 0.00008 -0.00039 0.00019 70 4XX 0.00162 0.00217 -0.00003 -0.00002 0.00004 71 4YY -0.00058 -0.00031 0.00001 0.00001 -0.00002 72 4ZZ -0.00242 -0.00328 0.00002 0.00001 0.00000 73 4XY -0.00058 -0.00144 -0.00002 -0.00001 0.00001 74 4XZ -0.00103 -0.00070 0.00003 0.00001 -0.00006 75 4YZ 0.00255 0.00272 -0.00003 0.00000 0.00008 76 10 H 1S 0.00530 0.00728 -0.00003 -0.00009 0.00001 77 2S -0.00070 0.00009 0.00007 0.00002 0.00030 78 3PX 0.00017 0.00025 0.00000 0.00000 0.00001 79 3PY -0.00047 -0.00079 0.00000 0.00000 -0.00001 80 3PZ -0.00009 0.00002 0.00000 0.00001 0.00002 81 11 H 1S -0.01585 -0.02633 0.00013 0.00018 -0.00049 82 2S -0.02633 -0.03199 0.00033 -0.00005 -0.00035 83 3PX 0.00044 0.00033 -0.00001 0.00001 0.00000 84 3PY -0.00027 -0.00005 0.00000 -0.00001 0.00001 85 3PZ -0.00013 -0.00035 0.00000 0.00000 -0.00002 86 12 H 1S 0.00529 0.00727 0.00006 0.00002 0.00007 87 2S -0.00071 0.00008 -0.00012 -0.00024 0.00015 88 3PX 0.00048 0.00072 0.00000 0.00000 0.00000 89 3PY -0.00006 -0.00017 0.00001 0.00001 -0.00001 90 3PZ 0.00014 0.00037 -0.00001 -0.00001 0.00001 91 13 C 1S 0.00378 0.00094 -0.00028 0.00008 -0.00005 92 2S -0.00865 -0.00414 0.00030 -0.00047 0.00015 93 2PX 0.00212 0.01074 0.00090 0.00086 -0.00070 94 2PY 0.01543 0.00137 -0.00069 0.00035 -0.00006 95 2PZ -0.00642 -0.00324 0.00009 -0.00048 0.00016 96 3S -0.01852 -0.01052 0.00028 -0.00122 0.00021 97 3PX -0.00166 0.00347 0.00056 0.00040 -0.00021 98 3PY 0.01076 0.00249 -0.00048 0.00023 -0.00018 99 3PZ 0.00112 0.00168 0.00005 -0.00019 0.00011 100 4XX 0.00017 0.00100 -0.00001 -0.00005 0.00003 101 4YY -0.00040 -0.00059 0.00001 0.00003 -0.00004 102 4ZZ 0.00079 -0.00019 -0.00003 0.00008 -0.00001 103 4XY -0.00131 -0.00174 -0.00002 -0.00004 0.00003 104 4XZ 0.00075 0.00070 -0.00003 -0.00002 0.00006 105 4YZ -0.00083 -0.00020 0.00000 -0.00010 0.00008 106 14 H 1S 0.00529 -0.00070 -0.00012 0.00043 -0.00023 107 2S 0.00728 0.00009 -0.00003 0.00074 -0.00037 108 3PX 0.00000 0.00030 0.00002 0.00001 -0.00001 109 3PY 0.00009 -0.00001 -0.00001 0.00000 0.00000 110 3PZ 0.00001 -0.00007 0.00000 0.00000 0.00000 111 15 H 1S -0.00146 -0.00346 -0.00008 -0.00027 0.00022 112 2S -0.00346 -0.00454 0.00002 -0.00010 0.00033 113 3PX 0.00020 0.00033 0.00001 0.00001 -0.00002 114 3PY 0.00028 0.00012 -0.00001 0.00001 -0.00001 115 3PZ -0.00011 -0.00001 0.00000 0.00001 0.00001 116 16 H 1S -0.00384 0.00769 0.00072 0.00010 -0.00025 117 2S 0.00768 0.01404 0.00028 0.00029 -0.00032 118 3PX 0.00012 -0.00025 -0.00002 0.00000 0.00001 119 3PY -0.00063 -0.00035 0.00003 -0.00001 0.00000 120 3PZ 0.00043 0.00028 -0.00001 0.00001 0.00000 121 17 N 1S 0.00746 0.00522 0.00001 -0.00032 0.00057 122 2S -0.01948 -0.01253 0.00028 0.00037 -0.00104 123 2PX -0.02096 -0.03397 -0.00015 -0.00028 0.00017 124 2PY 0.02919 0.04393 -0.00022 -0.00118 0.00170 125 2PZ -0.02362 -0.03233 0.00007 0.00178 -0.00363 126 3S -0.03825 -0.02079 0.00127 -0.00019 -0.00136 127 3PX -0.00554 -0.01458 -0.00013 0.00007 0.00000 128 3PY 0.01696 0.02336 -0.00027 -0.00048 0.00116 129 3PZ -0.02264 -0.02187 0.00062 0.00070 -0.00209 130 4XX 0.00046 0.00192 0.00007 -0.00010 0.00003 131 4YY 0.00333 0.00230 -0.00014 -0.00006 -0.00007 132 4ZZ -0.00160 -0.00316 -0.00003 0.00019 0.00009 133 4XY -0.00523 -0.00477 0.00003 -0.00017 0.00008 134 4XZ 0.00516 0.00321 -0.00004 0.00021 -0.00002 135 4YZ -0.00429 -0.00132 0.00028 -0.00014 0.00017 51 52 53 54 55 51 7 H 1S 0.21396 52 2S 0.13967 0.10130 53 3PX -0.00048 -0.00025 0.00013 54 3PY -0.00475 -0.00223 0.00001 0.00025 55 3PZ -0.00754 -0.00427 0.00002 0.00020 0.00034 56 8 H 1S -0.02212 -0.03571 -0.00407 -0.00290 0.00003 57 2S -0.03571 -0.03164 -0.00288 -0.00093 0.00132 58 3PX 0.00070 -0.00099 -0.00006 -0.00023 -0.00011 59 3PY 0.00341 0.00157 -0.00014 -0.00013 -0.00017 60 3PZ 0.00359 0.00273 0.00003 -0.00006 -0.00008 61 9 C 1S 0.00378 0.00094 0.00010 -0.00019 -0.00020 62 2S -0.00865 -0.00414 0.00014 0.00019 0.00053 63 2PX -0.01001 -0.00504 0.00021 -0.00012 0.00054 64 2PY 0.00366 0.00996 -0.00078 0.00081 -0.00067 65 2PZ -0.01305 0.00170 -0.00026 0.00080 0.00039 66 3S -0.01853 -0.01052 0.00069 0.00024 0.00103 67 3PX -0.00778 -0.00432 0.00011 -0.00004 0.00034 68 3PY -0.00342 0.00117 -0.00043 0.00042 -0.00019 69 3PZ -0.00692 0.00096 -0.00026 0.00038 0.00037 70 4XX -0.00108 -0.00111 0.00003 -0.00005 0.00008 71 4YY -0.00011 0.00016 0.00000 0.00003 -0.00003 72 4ZZ 0.00175 0.00118 -0.00005 0.00001 -0.00011 73 4XY 0.00034 0.00020 -0.00002 0.00000 0.00000 74 4XZ -0.00071 -0.00082 -0.00001 0.00006 -0.00006 75 4YZ 0.00023 0.00141 0.00003 0.00000 0.00008 76 10 H 1S -0.00385 0.00768 -0.00033 0.00069 0.00009 77 2S 0.00768 0.01403 -0.00022 0.00038 -0.00027 78 3PX 0.00023 0.00027 0.00000 0.00000 -0.00001 79 3PY -0.00010 -0.00032 0.00001 -0.00001 0.00000 80 3PZ 0.00073 0.00030 0.00001 -0.00003 -0.00002 81 11 H 1S 0.00530 -0.00070 -0.00017 0.00001 -0.00047 82 2S 0.00728 0.00010 -0.00039 0.00012 -0.00072 83 3PX -0.00008 -0.00011 0.00000 -0.00001 0.00000 84 3PY -0.00002 0.00027 -0.00001 0.00002 0.00000 85 3PZ -0.00005 0.00009 -0.00001 0.00001 0.00000 86 12 H 1S -0.00145 -0.00346 0.00015 -0.00017 0.00028 87 2S -0.00345 -0.00454 -0.00007 -0.00019 0.00029 88 3PX -0.00027 -0.00025 0.00000 -0.00001 0.00002 89 3PY 0.00018 0.00024 0.00000 0.00002 -0.00001 90 3PZ -0.00016 0.00006 -0.00002 0.00000 0.00000 91 13 C 1S 0.00377 0.00094 -0.00013 -0.00018 -0.00020 92 2S -0.00864 -0.00413 -0.00009 0.00020 0.00054 93 2PX 0.00945 0.00610 0.00029 0.00023 -0.00060 94 2PY 0.00269 0.00940 0.00079 0.00072 -0.00066 95 2PZ -0.01368 0.00134 0.00034 0.00076 0.00041 96 3S -0.01852 -0.01052 -0.00060 0.00030 0.00107 97 3PX 0.00693 0.00447 0.00016 0.00009 -0.00034 98 3PY -0.00415 0.00074 0.00045 0.00037 -0.00018 99 3PZ -0.00740 0.00067 0.00031 0.00035 0.00038 100 4XX -0.00104 -0.00102 -0.00004 -0.00005 0.00009 101 4YY -0.00006 0.00017 0.00000 0.00003 -0.00003 102 4ZZ 0.00166 0.00107 0.00004 0.00001 -0.00012 103 4XY -0.00021 0.00003 -0.00002 0.00001 -0.00001 104 4XZ 0.00093 0.00112 -0.00001 -0.00006 0.00005 105 4YZ 0.00017 0.00132 -0.00002 0.00001 0.00007 106 14 H 1S 0.00529 -0.00070 0.00014 -0.00001 -0.00048 107 2S 0.00727 0.00008 0.00036 0.00008 -0.00075 108 3PX 0.00007 0.00014 0.00001 0.00001 0.00000 109 3PY -0.00003 0.00026 0.00001 0.00002 0.00000 110 3PZ -0.00005 0.00008 0.00001 0.00001 0.00000 111 15 H 1S -0.00385 0.00768 0.00040 0.00066 0.00006 112 2S 0.00769 0.01403 0.00024 0.00035 -0.00028 113 3PX -0.00020 -0.00028 0.00000 0.00000 0.00000 114 3PY -0.00008 -0.00029 -0.00001 -0.00001 0.00000 115 3PZ 0.00074 0.00031 -0.00001 -0.00003 -0.00002 116 16 H 1S -0.00145 -0.00345 -0.00015 -0.00015 0.00029 117 2S -0.00345 -0.00454 0.00007 -0.00020 0.00028 118 3PX 0.00027 0.00028 0.00000 0.00001 -0.00002 119 3PY 0.00016 0.00021 0.00000 0.00002 -0.00001 120 3PZ -0.00018 0.00004 0.00002 0.00000 0.00001 121 17 N 1S 0.00746 0.00522 0.00000 -0.00032 0.00057 122 2S -0.01947 -0.01253 0.00002 0.00083 -0.00078 123 2PX -0.00160 -0.00257 -0.00039 0.00002 0.00002 124 2PY -0.00437 -0.01049 0.00002 -0.00138 0.00214 125 2PZ -0.04275 -0.06333 0.00001 0.00200 -0.00318 126 3S -0.03825 -0.02079 0.00009 0.00186 -0.00019 127 3PX -0.00049 -0.00114 -0.00003 0.00000 -0.00001 128 3PY 0.00822 0.00007 -0.00003 -0.00108 0.00077 129 3PZ -0.02762 -0.03514 0.00003 0.00162 -0.00160 130 4XX -0.00218 -0.00145 0.00001 0.00001 0.00020 131 4YY -0.00443 -0.00226 0.00002 0.00004 0.00019 132 4ZZ 0.00879 0.00478 -0.00003 -0.00016 -0.00042 133 4XY -0.00001 0.00012 -0.00015 0.00001 0.00001 134 4XZ 0.00059 0.00049 0.00021 -0.00001 -0.00003 135 4YZ 0.00368 0.00521 0.00000 0.00010 0.00006 56 57 58 59 60 56 8 H 1S 0.21396 57 2S 0.13967 0.10130 58 3PX 0.00702 0.00361 0.00038 59 3PY 0.00516 0.00288 0.00017 0.00024 60 3PZ -0.00195 -0.00139 -0.00005 -0.00001 0.00010 61 9 C 1S 0.00377 0.00095 0.00028 0.00005 -0.00007 62 2S -0.00864 -0.00414 -0.00033 -0.00044 0.00017 63 2PX -0.00098 -0.01072 0.00091 -0.00094 0.00064 64 2PY 0.01558 0.00244 0.00063 0.00038 -0.00017 65 2PZ -0.00631 -0.00254 -0.00019 -0.00041 0.00012 66 3S -0.01851 -0.01052 -0.00038 -0.00118 0.00023 67 3PX 0.00279 -0.00308 0.00057 -0.00045 0.00016 68 3PY 0.01054 0.00281 0.00043 0.00023 -0.00023 69 3PZ 0.00097 0.00190 -0.00010 -0.00015 0.00011 70 4XX 0.00030 0.00120 0.00000 -0.00004 0.00002 71 4YY -0.00061 -0.00087 -0.00001 0.00002 -0.00003 72 4ZZ 0.00088 -0.00010 0.00004 0.00007 -0.00001 73 4XY 0.00117 0.00151 -0.00002 0.00004 -0.00003 74 4XZ -0.00079 -0.00082 -0.00003 0.00003 -0.00005 75 4YZ -0.00083 -0.00023 0.00000 -0.00010 0.00009 76 10 H 1S -0.00145 -0.00345 0.00007 -0.00028 0.00022 77 2S -0.00346 -0.00454 -0.00001 -0.00010 0.00033 78 3PX -0.00018 -0.00032 0.00001 -0.00001 0.00002 79 3PY 0.00030 0.00015 0.00001 0.00001 -0.00002 80 3PZ -0.00010 0.00001 0.00000 0.00001 0.00001 81 11 H 1S 0.00529 -0.00071 0.00014 0.00042 -0.00024 82 2S 0.00727 0.00008 0.00008 0.00074 -0.00037 83 3PX 0.00001 -0.00030 0.00002 -0.00001 0.00001 84 3PY 0.00009 0.00002 0.00000 0.00000 0.00000 85 3PZ 0.00001 -0.00005 0.00000 0.00000 0.00000 86 12 H 1S -0.00384 0.00768 -0.00072 0.00018 -0.00021 87 2S 0.00768 0.01403 -0.00027 0.00032 -0.00030 88 3PX -0.00016 0.00023 -0.00002 0.00000 0.00000 89 3PY -0.00062 -0.00038 -0.00003 0.00000 0.00000 90 3PZ 0.00044 0.00026 0.00002 0.00001 0.00000 91 13 C 1S -0.00759 -0.00749 0.00005 -0.00007 0.00017 92 2S 0.01738 0.01902 0.00001 0.00019 -0.00032 93 2PX -0.02283 -0.02841 -0.00034 -0.00001 0.00002 94 2PY -0.02238 -0.03412 -0.00001 -0.00017 -0.00032 95 2PZ 0.01616 0.03112 0.00003 -0.00031 0.00023 96 3S 0.03878 0.03447 0.00029 0.00059 -0.00075 97 3PX -0.01465 -0.01332 -0.00035 -0.00008 0.00017 98 3PY -0.01066 -0.01478 0.00007 -0.00022 -0.00023 99 3PZ 0.00388 0.01247 -0.00009 -0.00038 0.00018 100 4XX 0.00182 0.00247 0.00004 -0.00002 0.00004 101 4YY -0.00067 -0.00055 -0.00001 0.00001 -0.00001 102 4ZZ -0.00254 -0.00335 -0.00002 0.00001 -0.00001 103 4XY 0.00047 0.00129 -0.00002 0.00002 -0.00001 104 4XZ 0.00096 0.00054 0.00004 -0.00001 0.00006 105 4YZ 0.00242 0.00257 0.00003 0.00000 0.00007 106 14 H 1S -0.01585 -0.02633 -0.00014 0.00019 -0.00048 107 2S -0.02633 -0.03199 -0.00036 -0.00002 -0.00033 108 3PX -0.00048 -0.00036 -0.00002 -0.00001 0.00000 109 3PY -0.00022 -0.00002 0.00000 -0.00001 0.00001 110 3PZ -0.00010 -0.00033 0.00000 0.00000 -0.00002 111 15 H 1S 0.00530 0.00728 0.00002 -0.00009 0.00001 112 2S -0.00070 0.00009 -0.00005 0.00002 0.00030 113 3PX -0.00022 -0.00033 0.00000 0.00000 -0.00001 114 3PY -0.00045 -0.00076 0.00000 0.00000 -0.00001 115 3PZ -0.00008 0.00004 0.00000 0.00001 0.00002 116 16 H 1S 0.00529 0.00726 -0.00005 0.00003 0.00007 117 2S -0.00071 0.00008 0.00010 -0.00025 0.00015 118 3PX -0.00047 -0.00071 0.00000 0.00000 0.00000 119 3PY -0.00001 -0.00010 -0.00001 0.00001 -0.00001 120 3PZ 0.00017 0.00042 0.00001 -0.00001 0.00001 121 17 N 1S 0.00746 0.00522 0.00000 -0.00032 0.00057 122 2S -0.01947 -0.01253 -0.00031 0.00040 -0.00102 123 2PX 0.02217 0.03597 -0.00011 0.00029 -0.00023 124 2PY 0.02706 0.04047 0.00023 -0.00123 0.00171 125 2PZ -0.02501 -0.03457 -0.00012 0.00177 -0.00361 126 3S -0.03826 -0.02080 -0.00137 -0.00006 -0.00128 127 3PX 0.00571 0.01537 -0.00015 -0.00006 -0.00001 128 3PY 0.01642 0.02189 0.00031 -0.00050 0.00115 129 3PZ -0.02301 -0.02283 -0.00067 0.00077 -0.00205 130 4XX 0.00075 0.00234 -0.00008 -0.00008 0.00003 131 4YY 0.00243 0.00150 0.00012 -0.00010 -0.00006 132 4ZZ -0.00099 -0.00277 0.00006 0.00021 0.00008 133 4XY 0.00522 0.00466 0.00004 0.00016 -0.00008 134 4XZ -0.00572 -0.00372 -0.00008 -0.00019 0.00005 135 4YZ -0.00409 -0.00129 -0.00028 -0.00011 0.00019 61 62 63 64 65 61 9 C 1S 2.05256 62 2S -0.05907 0.31569 63 2PX 0.01351 -0.02228 0.35322 64 2PY -0.01052 0.01735 0.06634 0.38673 65 2PZ 0.00054 -0.00089 -0.00337 0.00264 0.43826 66 3S -0.17759 0.28725 -0.05884 0.04582 -0.00231 67 3PX 0.00134 -0.00568 0.12853 0.05646 -0.00287 68 3PY -0.00104 0.00443 0.05647 0.15705 0.00223 69 3PZ 0.00005 -0.00022 -0.00287 0.00223 0.20093 70 4XX -0.01400 -0.00817 0.00119 -0.01799 0.00203 71 4YY -0.01402 -0.00799 0.00116 -0.00362 0.00376 72 4ZZ -0.01405 -0.00771 0.00162 0.01851 -0.00564 73 4XY -0.00004 0.00041 -0.02265 0.00375 0.00168 74 4XZ 0.00000 -0.00002 0.00244 0.00168 0.00427 75 4YZ 0.00000 0.00002 0.00168 0.00444 0.01951 76 10 H 1S -0.05843 0.11411 0.02824 0.17157 0.20969 77 2S -0.01081 0.03056 0.02181 0.12498 0.15382 78 3PX 0.00074 -0.00115 0.00572 0.00177 0.00028 79 3PY 0.00352 -0.00660 0.00055 -0.00041 -0.00811 80 3PZ 0.00444 -0.00813 -0.00103 -0.00705 -0.00093 81 11 H 1S -0.05843 0.11412 0.01151 0.12717 -0.24061 82 2S -0.01082 0.03057 0.00954 0.09241 -0.17641 83 3PX 0.00038 -0.00050 0.00571 0.00212 -0.00127 84 3PY 0.00258 -0.00488 0.00126 0.00245 0.00737 85 3PZ -0.00509 0.00932 0.00024 0.00622 -0.00378 86 12 H 1S -0.05843 0.11411 -0.22084 -0.15769 0.02375 87 2S -0.01081 0.03056 -0.16087 -0.11650 0.01745 88 3PX -0.00454 0.00850 -0.00564 -0.00626 0.00111 89 3PY -0.00344 0.00616 -0.00419 0.00255 0.00065 90 3PZ 0.00051 -0.00092 0.00090 0.00073 0.00746 91 13 C 1S -0.00341 0.00556 0.01182 0.00274 -0.00071 92 2S 0.00556 -0.01313 -0.02732 -0.00648 0.00167 93 2PX -0.01152 0.02660 0.05462 -0.00875 -0.00208 94 2PY 0.00389 -0.00915 0.00238 -0.00849 -0.00161 95 2PZ 0.00004 -0.00008 -0.00316 -0.00119 -0.02372 96 3S 0.01192 -0.01698 -0.05806 -0.03126 0.00526 97 3PX -0.00857 0.01302 0.03181 -0.00605 -0.00148 98 3PY 0.00633 -0.01031 0.00302 0.00633 -0.00309 99 3PZ -0.00031 0.00054 -0.00237 -0.00275 -0.02356 100 4XX -0.00116 0.00239 0.00850 -0.00284 -0.00006 101 4YY -0.00009 -0.00044 -0.00381 0.00310 -0.00004 102 4ZZ -0.00003 -0.00052 -0.00161 -0.00035 0.00000 103 4XY 0.00137 -0.00315 -0.00670 0.00098 0.00014 104 4XZ -0.00009 0.00019 0.00021 -0.00004 -0.00045 105 4YZ -0.00005 0.00011 0.00053 -0.00036 0.00073 106 14 H 1S 0.00378 -0.00865 -0.01432 -0.00075 0.00885 107 2S 0.00094 -0.00414 -0.00818 0.00557 -0.00545 108 3PX 0.00006 0.00023 0.00085 -0.00074 0.00090 109 3PY -0.00022 0.00025 0.00022 0.00020 -0.00049 110 3PZ 0.00018 -0.00047 -0.00058 -0.00019 0.00036 111 15 H 1S 0.00377 -0.00864 -0.01491 -0.00236 -0.00745 112 2S 0.00094 -0.00413 -0.00778 0.00658 0.00484 113 3PX 0.00005 0.00026 0.00083 -0.00089 -0.00077 114 3PY -0.00025 0.00034 0.00036 0.00034 0.00047 115 3PZ -0.00014 0.00039 0.00049 0.00026 0.00024 116 16 H 1S -0.00759 0.01738 0.03487 -0.00819 -0.00049 117 2S -0.00749 0.01902 0.05408 -0.00349 -0.00168 118 3PX 0.00012 -0.00032 0.00017 0.00034 -0.00005 119 3PY 0.00014 -0.00019 0.00035 -0.00010 -0.00004 120 3PZ -0.00002 0.00003 -0.00005 -0.00004 -0.00034 121 17 N 1S 0.00668 -0.01105 -0.04103 0.03196 -0.00162 122 2S -0.00965 0.01516 0.09027 -0.07032 0.00357 123 2PX 0.04540 -0.09217 -0.21200 0.16680 -0.00848 124 2PY -0.03536 0.07179 0.16680 -0.12779 0.00661 125 2PZ 0.00180 -0.00366 -0.00849 0.00662 0.00180 126 3S 0.00458 -0.01271 0.12237 -0.09530 0.00483 127 3PX 0.01754 -0.03786 -0.12088 0.10544 -0.00535 128 3PY -0.01367 0.02949 0.10546 -0.06763 0.00418 129 3PZ 0.00070 -0.00151 -0.00537 0.00417 0.01429 130 4XX -0.00340 0.00588 -0.00628 -0.01069 0.00067 131 4YY -0.00098 0.00146 0.00516 0.00936 0.00062 132 4ZZ 0.00275 -0.00536 -0.00421 0.00548 -0.00150 133 4XY 0.00554 -0.01013 -0.00863 0.00119 -0.00037 134 4XZ -0.00028 0.00051 0.00058 -0.00037 -0.00964 135 4YZ 0.00022 -0.00040 -0.00037 0.00053 0.01005 66 67 68 69 70 66 3S 0.29838 67 3PX -0.01009 0.05191 68 3PY 0.00785 0.03237 0.06826 69 3PZ -0.00039 -0.00165 0.00127 0.09342 70 4XX -0.00912 -0.00163 -0.00692 0.00086 0.00161 71 4YY -0.00712 0.00013 -0.00095 0.00170 0.00026 72 4ZZ -0.00404 0.00229 0.00724 -0.00253 -0.00070 73 4XY 0.00457 -0.00721 -0.00084 0.00088 -0.00037 74 4XZ -0.00023 0.00095 0.00088 0.00165 -0.00005 75 4YZ 0.00018 0.00088 0.00193 0.00914 -0.00010 76 10 H 1S 0.11620 0.02398 0.07039 0.09693 -0.00947 77 2S 0.03282 0.01693 0.05204 0.07094 -0.00614 78 3PX -0.00164 0.00214 0.00118 0.00008 -0.00001 79 3PY -0.00606 0.00020 -0.00013 -0.00373 0.00011 80 3PZ -0.00797 -0.00097 -0.00287 -0.00045 0.00048 81 11 H 1S 0.11618 0.01628 0.04997 -0.11030 -0.00972 82 2S 0.03281 0.01129 0.03707 -0.08078 -0.00627 83 3PX -0.00101 0.00218 0.00132 -0.00057 -0.00004 84 3PY -0.00437 0.00063 0.00111 0.00338 0.00003 85 3PZ 0.00909 0.00064 0.00246 -0.00173 -0.00049 86 12 H 1S 0.11620 -0.09064 -0.08113 0.01137 0.00363 87 2S 0.03282 -0.06700 -0.05890 0.00830 0.00451 88 3PX 0.00780 -0.00251 -0.00293 0.00051 0.00008 89 3PY 0.00642 -0.00126 0.00063 0.00033 -0.00029 90 3PZ -0.00092 0.00035 0.00039 0.00344 0.00003 91 13 C 1S 0.01192 0.00911 0.00546 -0.00088 -0.00137 92 2S -0.01697 -0.01391 -0.00898 0.00141 0.00286 93 2PX 0.05490 0.03183 -0.00575 -0.00151 -0.00968 94 2PY -0.03687 0.00332 0.00630 -0.00310 -0.00200 95 2PZ 0.00158 -0.00241 -0.00275 -0.02357 0.00059 96 3S -0.01411 -0.02172 -0.02127 0.00291 0.00159 97 3PX 0.01966 0.01329 -0.00233 -0.00088 -0.00268 98 3PY -0.02332 0.00164 0.00789 -0.00247 -0.00030 99 3PZ 0.00157 -0.00128 -0.00232 -0.01631 0.00012 100 4XX 0.00078 0.00210 -0.00049 -0.00002 0.00061 101 4YY 0.00093 -0.00099 0.00104 -0.00004 -0.00034 102 4ZZ -0.00113 -0.00022 0.00016 -0.00004 -0.00031 103 4XY -0.00510 -0.00357 0.00049 0.00011 0.00063 104 4XZ 0.00042 0.00026 0.00000 0.00021 -0.00012 105 4YZ -0.00004 0.00023 -0.00011 0.00013 -0.00003 106 14 H 1S -0.01852 -0.00491 0.00111 0.00973 -0.00032 107 2S -0.01052 -0.00214 0.00397 0.00082 -0.00118 108 3PX 0.00072 0.00043 -0.00035 0.00037 -0.00010 109 3PY 0.00017 0.00016 0.00022 -0.00046 -0.00005 110 3PZ -0.00103 -0.00028 -0.00007 0.00025 0.00004 111 15 H 1S -0.01852 -0.00562 -0.00077 -0.00937 -0.00034 112 2S -0.01052 -0.00223 0.00375 -0.00142 -0.00122 113 3PX 0.00079 0.00042 -0.00041 -0.00031 -0.00010 114 3PY 0.00036 0.00024 0.00032 0.00043 -0.00006 115 3PZ 0.00092 0.00022 0.00008 0.00016 -0.00002 116 16 H 1S 0.03878 0.01607 -0.00922 0.00031 -0.00266 117 2S 0.03447 0.02329 -0.00293 -0.00058 -0.00222 118 3PX -0.00097 0.00011 0.00049 -0.00007 -0.00004 119 3PY -0.00023 0.00016 -0.00011 -0.00003 -0.00009 120 3PZ 0.00006 -0.00003 -0.00005 -0.00039 0.00001 121 17 N 1S 0.02244 -0.00156 0.00121 -0.00007 -0.00367 122 2S -0.05581 0.00367 -0.00285 0.00015 0.00880 123 2PX -0.04664 -0.07051 0.04308 -0.00220 0.00104 124 2PY 0.03634 0.04309 -0.04876 0.00171 0.01581 125 2PZ -0.00183 -0.00220 0.00170 -0.01530 -0.00097 126 3S -0.09900 0.00686 -0.00533 0.00027 0.01208 127 3PX -0.00903 -0.03899 0.02805 -0.00143 -0.00011 128 3PY 0.00704 0.02807 -0.02482 0.00112 0.00922 129 3PZ -0.00035 -0.00143 0.00110 -0.00302 -0.00053 130 4XX 0.00733 -0.00272 -0.00565 0.00033 0.00044 131 4YY 0.00263 0.00343 0.00430 0.00028 -0.00039 132 4ZZ -0.00462 -0.00109 0.00163 -0.00063 -0.00058 133 4XY -0.01076 -0.00355 0.00015 -0.00020 0.00033 134 4XZ 0.00055 0.00023 -0.00020 -0.00507 -0.00008 135 4YZ -0.00043 -0.00020 0.00018 0.00486 -0.00004 71 72 73 74 75 71 4YY 0.00063 72 4ZZ 0.00013 0.00137 73 4XY -0.00025 0.00030 0.00179 74 4XZ 0.00002 0.00004 -0.00012 0.00025 75 4YZ 0.00016 -0.00008 0.00004 0.00001 0.00120 76 10 H 1S -0.00179 0.00278 0.00171 0.00242 0.01176 77 2S 0.00020 0.00330 0.00115 0.00146 0.00916 78 3PX 0.00004 0.00008 -0.00034 0.00004 0.00006 79 3PY 0.00008 0.00025 -0.00004 -0.00007 -0.00037 80 3PZ 0.00022 -0.00013 -0.00004 -0.00004 -0.00011 81 11 H 1S -0.00552 0.00677 0.00051 -0.00140 -0.00990 82 2S -0.00273 0.00637 0.00030 -0.00064 -0.00781 83 3PX 0.00001 0.00010 -0.00035 0.00003 -0.00002 84 3PY 0.00016 0.00014 0.00001 0.00008 0.00036 85 3PZ -0.00029 0.00012 0.00005 -0.00001 -0.00010 86 12 H 1S -0.00224 -0.00986 0.01151 -0.00172 -0.00131 87 2S -0.00091 -0.00623 0.00878 -0.00133 -0.00095 88 3PX -0.00014 -0.00051 0.00021 -0.00004 -0.00004 89 3PY -0.00016 -0.00001 0.00030 -0.00001 0.00004 90 3PZ 0.00008 -0.00005 -0.00002 0.00007 0.00035 91 13 C 1S 0.00013 -0.00005 -0.00123 0.00018 0.00003 92 2S -0.00095 -0.00049 0.00278 -0.00042 -0.00005 93 2PX 0.00511 0.00150 -0.00519 0.00101 -0.00019 94 2PY 0.00272 -0.00051 0.00020 0.00009 -0.00031 95 2PZ -0.00034 -0.00015 0.00025 0.00046 0.00070 96 3S 0.00006 -0.00107 0.00500 -0.00061 -0.00032 97 3PX 0.00166 0.00020 -0.00318 0.00043 -0.00004 98 3PY 0.00095 0.00013 0.00000 0.00000 -0.00008 99 3PZ -0.00013 -0.00003 0.00010 -0.00023 0.00016 100 4XX -0.00026 -0.00034 -0.00067 0.00001 0.00003 101 4YY 0.00012 0.00023 0.00021 -0.00002 0.00006 102 4ZZ 0.00021 0.00007 0.00010 0.00004 -0.00008 103 4XY -0.00023 -0.00003 0.00041 -0.00010 0.00004 104 4XZ 0.00008 0.00000 -0.00002 -0.00020 0.00018 105 4YZ 0.00007 -0.00006 -0.00003 -0.00013 0.00029 106 14 H 1S 0.00072 0.00016 0.00136 -0.00001 -0.00110 107 2S 0.00066 0.00074 0.00056 0.00032 -0.00158 108 3PX 0.00009 -0.00002 -0.00009 0.00002 0.00004 109 3PY 0.00002 0.00000 -0.00002 0.00001 0.00002 110 3PZ 0.00002 -0.00002 0.00007 -0.00001 0.00000 111 15 H 1S 0.00105 -0.00015 0.00141 -0.00023 0.00079 112 2S 0.00118 0.00026 0.00061 -0.00029 0.00144 113 3PX 0.00007 0.00000 -0.00010 0.00000 -0.00005 114 3PY 0.00001 0.00001 -0.00004 0.00000 -0.00001 115 3PZ -0.00003 0.00002 -0.00005 0.00001 0.00002 116 16 H 1S 0.00100 0.00028 -0.00286 0.00041 0.00002 117 2S 0.00075 0.00005 -0.00405 0.00050 0.00007 118 3PX 0.00003 0.00001 -0.00001 0.00000 0.00000 119 3PY 0.00008 0.00002 -0.00003 0.00001 0.00000 120 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00003 121 17 N 1S -0.00103 0.00305 0.00606 -0.00031 0.00024 122 2S 0.00283 -0.00635 -0.01365 0.00069 -0.00054 123 2PX -0.00629 0.01014 0.01980 -0.00120 0.00072 124 2PY -0.00876 -0.01087 -0.00924 0.00072 -0.00101 125 2PZ -0.00081 0.00197 0.00072 0.00973 -0.01100 126 3S 0.00429 -0.00769 -0.01782 0.00091 -0.00071 127 3PX -0.00413 0.00596 0.01144 -0.00065 0.00051 128 3PY -0.00490 -0.00567 -0.00579 0.00051 -0.00045 129 3PZ -0.00036 0.00095 0.00051 0.00587 -0.00575 130 4XX -0.00029 -0.00065 0.00039 -0.00009 -0.00007 131 4YY -0.00012 0.00032 0.00003 0.00001 0.00019 132 4ZZ 0.00020 0.00063 0.00033 0.00005 -0.00009 133 4XY 0.00007 0.00028 0.00069 -0.00009 0.00000 134 4XZ -0.00003 0.00008 -0.00009 -0.00010 -0.00025 135 4YZ 0.00018 -0.00011 0.00003 -0.00012 0.00080 76 77 78 79 80 76 10 H 1S 0.21396 77 2S 0.13967 0.10129 78 3PX 0.00066 0.00069 0.00010 79 3PY -0.00633 -0.00354 0.00002 0.00029 80 3PZ -0.00625 -0.00320 -0.00001 0.00019 0.00033 81 11 H 1S -0.02212 -0.03570 -0.00006 0.00204 -0.00456 82 2S -0.03571 -0.03163 0.00011 0.00263 -0.00199 83 3PX 0.00026 0.00023 0.00009 0.00004 -0.00003 84 3PY 0.00289 0.00297 0.00004 -0.00003 0.00007 85 3PZ 0.00407 0.00143 -0.00001 -0.00013 -0.00033 86 12 H 1S -0.02212 -0.03572 -0.00408 -0.00289 0.00002 87 2S -0.03571 -0.03164 -0.00284 -0.00098 0.00137 88 3PX 0.00069 -0.00095 -0.00012 -0.00020 -0.00011 89 3PY 0.00342 0.00152 -0.00008 -0.00014 -0.00020 90 3PZ 0.00358 0.00278 0.00002 -0.00012 -0.00001 91 13 C 1S 0.00377 0.00094 -0.00008 -0.00025 -0.00014 92 2S -0.00864 -0.00413 -0.00020 0.00036 0.00040 93 2PX 0.01409 0.00868 0.00090 -0.00039 -0.00050 94 2PY -0.00380 0.00577 0.00085 0.00029 0.00025 95 2PZ -0.00839 0.00430 0.00078 0.00042 0.00022 96 3S -0.01851 -0.01051 -0.00069 0.00043 0.00097 97 3PX 0.00490 0.00249 0.00045 -0.00023 -0.00023 98 3PY -0.00129 0.00351 0.00040 0.00030 0.00008 99 3PZ -0.00971 -0.00158 0.00033 0.00042 0.00015 100 4XX -0.00053 -0.00124 0.00008 -0.00006 -0.00002 101 4YY 0.00128 0.00126 -0.00005 0.00001 -0.00004 102 4ZZ -0.00019 0.00021 0.00000 0.00001 0.00002 103 4XY -0.00117 -0.00023 -0.00011 0.00005 0.00006 104 4XZ 0.00033 0.00054 0.00000 0.00000 0.00000 105 4YZ 0.00085 0.00142 0.00006 -0.00002 0.00001 106 14 H 1S -0.00145 -0.00345 -0.00033 0.00011 0.00008 107 2S -0.00346 -0.00454 -0.00024 0.00024 -0.00007 108 3PX 0.00034 0.00026 0.00001 -0.00002 0.00001 109 3PY 0.00006 0.00023 0.00002 0.00000 -0.00001 110 3PZ -0.00010 0.00003 0.00000 0.00001 0.00001 111 15 H 1S -0.00384 0.00768 0.00061 0.00036 0.00030 112 2S 0.00768 0.01403 0.00051 -0.00002 0.00002 113 3PX -0.00055 -0.00051 0.00000 0.00001 0.00001 114 3PY 0.00042 0.00003 -0.00002 -0.00002 -0.00002 115 3PZ 0.00034 0.00006 -0.00001 -0.00002 -0.00001 116 16 H 1S 0.00529 -0.00071 0.00033 -0.00027 -0.00027 117 2S 0.00726 0.00008 0.00064 -0.00032 -0.00042 118 3PX 0.00005 0.00020 0.00001 0.00000 0.00000 119 3PY 0.00000 0.00018 0.00002 0.00001 0.00001 120 3PZ -0.00008 0.00015 0.00001 0.00001 0.00000 121 17 N 1S 0.00746 0.00522 -0.00051 0.00040 -0.00002 122 2S -0.01948 -0.01254 0.00097 -0.00051 0.00031 123 2PX 0.01917 0.02566 -0.00308 0.00205 -0.00015 124 2PY -0.03340 -0.04993 0.00197 -0.00170 0.00032 125 2PZ -0.01914 -0.03124 -0.00024 0.00039 -0.00018 126 3S -0.03825 -0.02080 0.00137 0.00006 0.00127 127 3PX 0.01995 0.01826 -0.00179 0.00086 -0.00062 128 3PY -0.02034 -0.02704 0.00135 -0.00077 0.00040 129 3PZ -0.00440 -0.01309 -0.00009 -0.00004 -0.00015 130 4XX -0.00255 -0.00336 -0.00015 -0.00013 0.00005 131 4YY 0.00484 0.00300 0.00011 -0.00003 -0.00021 132 4ZZ -0.00010 0.00143 -0.00002 0.00013 0.00007 133 4XY -0.00353 -0.00051 -0.00010 0.00022 0.00024 134 4XZ -0.00417 -0.00247 0.00002 0.00017 0.00002 135 4YZ 0.00565 0.00512 0.00004 -0.00020 0.00000 81 82 83 84 85 81 11 H 1S 0.21396 82 2S 0.13966 0.10129 83 3PX 0.00116 0.00095 0.00010 84 3PY -0.00500 -0.00285 0.00001 0.00022 85 3PZ 0.00730 0.00377 0.00002 -0.00017 0.00040 86 12 H 1S -0.02212 -0.03570 -0.00405 -0.00281 0.00085 87 2S -0.03571 -0.03163 -0.00293 -0.00121 -0.00093 88 3PX 0.00040 -0.00117 -0.00012 -0.00017 0.00015 89 3PY 0.00265 0.00095 -0.00006 -0.00008 0.00021 90 3PZ -0.00421 -0.00294 0.00000 0.00015 -0.00008 91 13 C 1S 0.00378 0.00094 -0.00007 -0.00021 0.00019 92 2S -0.00865 -0.00414 -0.00023 0.00027 -0.00045 93 2PX 0.01472 0.00833 0.00087 -0.00032 0.00053 94 2PY -0.00219 0.00475 0.00066 0.00016 -0.00029 95 2PZ 0.00791 -0.00599 -0.00097 -0.00038 0.00038 96 3S -0.01853 -0.01053 -0.00076 0.00024 -0.00098 97 3PX 0.00561 0.00258 0.00044 -0.00021 0.00026 98 3PY 0.00059 0.00373 0.00032 0.00020 -0.00011 99 3PZ 0.00939 0.00067 -0.00042 -0.00041 0.00026 100 4XX -0.00055 -0.00130 0.00008 -0.00005 0.00003 101 4YY 0.00095 0.00075 -0.00007 0.00002 0.00004 102 4ZZ 0.00016 0.00077 0.00002 0.00000 -0.00002 103 4XY -0.00128 -0.00043 -0.00011 0.00004 -0.00006 104 4XZ -0.00005 -0.00032 0.00001 0.00000 0.00001 105 4YZ -0.00101 -0.00151 -0.00003 0.00002 0.00000 106 14 H 1S -0.00385 0.00769 0.00059 0.00029 -0.00041 107 2S 0.00769 0.01404 0.00051 -0.00003 -0.00006 108 3PX -0.00058 -0.00051 0.00000 0.00001 -0.00001 109 3PY 0.00035 0.00002 -0.00001 -0.00001 0.00002 110 3PZ -0.00037 -0.00002 0.00001 0.00002 -0.00002 111 15 H 1S -0.00145 -0.00346 -0.00034 0.00009 -0.00007 112 2S -0.00345 -0.00454 -0.00024 0.00025 0.00004 113 3PX 0.00035 0.00026 0.00001 -0.00002 0.00000 114 3PY 0.00007 0.00022 0.00002 0.00000 0.00001 115 3PZ 0.00006 -0.00009 -0.00001 0.00000 0.00001 116 16 H 1S 0.00530 -0.00070 0.00035 -0.00022 0.00029 117 2S 0.00728 0.00009 0.00067 -0.00023 0.00043 118 3PX 0.00005 0.00019 0.00001 0.00000 0.00000 119 3PY 0.00002 0.00014 0.00001 0.00001 -0.00001 120 3PZ 0.00007 -0.00020 -0.00002 -0.00001 0.00001 121 17 N 1S 0.00746 0.00522 -0.00051 0.00040 -0.00003 122 2S -0.01947 -0.01253 0.00095 -0.00056 -0.00027 123 2PX 0.02076 0.02823 -0.00306 0.00204 -0.00003 124 2PY -0.02917 -0.04306 0.00198 -0.00181 -0.00014 125 2PZ 0.02382 0.03842 0.00007 -0.00022 -0.00009 126 3S -0.03824 -0.02077 0.00128 -0.00020 -0.00136 127 3PX 0.02035 0.01936 -0.00174 0.00098 0.00056 128 3PY -0.01925 -0.02410 0.00133 -0.00083 -0.00037 129 3PZ 0.00679 0.01673 -0.00006 0.00010 -0.00013 130 4XX -0.00196 -0.00301 -0.00015 -0.00016 0.00000 131 4YY 0.00281 0.00125 0.00011 0.00008 0.00018 132 4ZZ 0.00133 0.00283 -0.00001 0.00006 -0.00008 133 4XY -0.00307 -0.00035 -0.00013 0.00015 -0.00026 134 4XZ 0.00507 0.00301 0.00002 -0.00018 0.00010 135 4YZ -0.00613 -0.00508 -0.00007 0.00019 -0.00008 86 87 88 89 90 86 12 H 1S 0.21396 87 2S 0.13966 0.10129 88 3PX 0.00815 0.00455 0.00040 89 3PY 0.00357 0.00156 0.00018 0.00019 90 3PZ -0.00066 -0.00032 -0.00003 -0.00001 0.00013 91 13 C 1S -0.00758 -0.00749 -0.00011 0.00015 -0.00001 92 2S 0.01738 0.01902 0.00030 -0.00022 0.00001 93 2PX -0.03546 -0.05416 0.00010 -0.00037 0.00002 94 2PY -0.00471 0.00188 -0.00036 -0.00003 -0.00002 95 2PZ 0.00179 0.00184 0.00002 -0.00002 -0.00035 96 3S 0.03878 0.03447 0.00094 -0.00033 0.00000 97 3PX -0.01685 -0.02346 0.00005 -0.00018 0.00000 98 3PY -0.00759 -0.00061 -0.00051 -0.00005 -0.00001 99 3PZ 0.00138 0.00094 0.00003 -0.00003 -0.00039 100 4XX -0.00217 -0.00155 0.00003 -0.00009 0.00001 101 4YY 0.00048 0.00003 -0.00002 0.00007 0.00000 102 4ZZ 0.00031 0.00010 -0.00001 0.00003 -0.00001 103 4XY 0.00322 0.00430 -0.00002 0.00005 0.00000 104 4XZ -0.00021 -0.00035 0.00000 0.00000 0.00000 105 4YZ -0.00014 -0.00016 0.00000 0.00000 0.00003 106 14 H 1S 0.00529 0.00727 -0.00005 0.00003 0.00008 107 2S -0.00070 0.00009 -0.00019 0.00016 -0.00018 108 3PX -0.00035 -0.00066 0.00001 -0.00001 0.00002 109 3PY -0.00018 -0.00017 0.00000 0.00001 -0.00001 110 3PZ 0.00032 0.00047 0.00000 -0.00001 0.00001 111 15 H 1S 0.00529 0.00727 -0.00005 0.00001 -0.00007 112 2S -0.00071 0.00008 -0.00017 0.00019 0.00016 113 3PX -0.00037 -0.00070 0.00001 -0.00002 -0.00001 114 3PY -0.00024 -0.00025 0.00000 0.00001 0.00001 115 3PZ -0.00025 -0.00038 0.00000 0.00001 0.00000 116 16 H 1S -0.01585 -0.02633 0.00031 -0.00044 0.00003 117 2S -0.02633 -0.03198 -0.00002 -0.00048 0.00005 118 3PX -0.00035 -0.00002 -0.00002 0.00001 0.00000 119 3PY -0.00040 -0.00048 0.00000 -0.00001 0.00000 120 3PZ 0.00005 0.00005 0.00000 0.00000 -0.00001 121 17 N 1S 0.00746 0.00522 -0.00052 0.00040 -0.00002 122 2S -0.01947 -0.01253 0.00065 -0.00093 0.00007 123 2PX 0.04293 0.06419 -0.00255 0.00217 -0.00013 124 2PY -0.00198 0.00102 0.00231 -0.00202 0.00007 125 2PZ -0.00140 -0.00250 -0.00015 0.00008 -0.00039 126 3S -0.03826 -0.02079 -0.00008 -0.00186 0.00019 127 3PX 0.02614 0.03476 -0.00124 0.00164 -0.00012 128 3PY -0.01216 -0.00524 0.00080 -0.00143 0.00011 129 3PZ 0.00023 -0.00078 -0.00003 0.00008 -0.00004 130 4XX 0.00943 0.00593 0.00041 0.00007 -0.00003 131 4YY -0.00505 -0.00341 -0.00016 0.00001 0.00003 132 4ZZ -0.00220 -0.00145 -0.00020 0.00002 -0.00001 133 4XY 0.00130 0.00378 -0.00017 -0.00011 0.00000 134 4XZ -0.00063 -0.00069 -0.00002 -0.00001 -0.00019 135 4YZ 0.00028 0.00008 0.00001 0.00002 0.00017 91 92 93 94 95 91 13 C 1S 2.05256 92 2S -0.05907 0.31570 93 2PX -0.01442 0.02377 0.34137 94 2PY -0.00914 0.01507 -0.06150 0.39942 95 2PZ 0.00144 -0.00238 0.00970 0.00615 0.43743 96 3S -0.17758 0.28724 0.06280 0.03979 -0.00625 97 3PX -0.00143 0.00607 0.11843 -0.05234 0.00825 98 3PY -0.00090 0.00385 -0.05234 0.16784 0.00523 99 3PZ 0.00014 -0.00061 0.00826 0.00523 0.20019 100 4XX -0.01400 -0.00823 -0.00648 -0.01791 0.00183 101 4YY -0.01403 -0.00792 0.00262 -0.00341 0.00375 102 4ZZ -0.01405 -0.00772 -0.00038 0.01864 -0.00516 103 4XY 0.00004 -0.00038 -0.02231 0.00047 0.00130 104 4XZ -0.00001 0.00006 0.00237 0.00130 -0.00301 105 4YZ 0.00000 0.00004 0.00130 0.00459 0.01990 106 14 H 1S -0.05843 0.11412 -0.01444 0.12846 -0.23978 107 2S -0.01082 0.03057 -0.01176 0.09348 -0.17574 108 3PX -0.00045 0.00062 0.00546 -0.00200 0.00138 109 3PY 0.00263 -0.00494 -0.00108 0.00277 0.00731 110 3PZ -0.00506 0.00929 -0.00023 0.00638 -0.00386 111 15 H 1S -0.05843 0.11411 0.00245 0.17284 0.21053 112 2S -0.01081 0.03056 0.00063 0.12603 0.15452 113 3PX -0.00010 -0.00003 0.00535 -0.00280 -0.00150 114 3PY 0.00356 -0.00666 -0.00165 -0.00008 -0.00795 115 3PZ 0.00447 -0.00817 -0.00009 -0.00694 -0.00090 116 16 H 1S -0.05843 0.11411 0.20527 -0.17880 0.00992 117 2S -0.01081 0.03056 0.14938 -0.13187 0.00739 118 3PX 0.00420 -0.00789 -0.00460 0.00700 -0.00023 119 3PY -0.00388 0.00697 0.00493 0.00144 0.00042 120 3PZ 0.00022 -0.00039 -0.00003 0.00034 0.00753 121 17 N 1S 0.00668 -0.01105 0.04379 0.02775 -0.00438 122 2S -0.00965 0.01516 -0.09634 -0.06106 0.00964 123 2PX -0.04846 0.09838 -0.24182 -0.15462 0.02439 124 2PY -0.03071 0.06236 -0.15463 -0.09587 0.01546 125 2PZ 0.00484 -0.00983 0.02439 0.01545 -0.00031 126 3S 0.00457 -0.01271 -0.13059 -0.08277 0.01304 127 3PX -0.01873 0.04042 -0.13972 -0.09776 0.01540 128 3PY -0.01187 0.02562 -0.09776 -0.04745 0.00977 129 3PZ 0.00187 -0.00404 0.01543 0.00976 0.01296 130 4XX -0.00426 0.00745 0.00381 -0.01101 0.00163 131 4YY -0.00006 -0.00022 -0.00260 0.00967 0.00071 132 4ZZ 0.00269 -0.00525 0.00448 0.00494 -0.00290 133 4XY -0.00514 0.00939 -0.00948 0.00209 0.00153 134 4XZ 0.00081 -0.00148 0.00137 0.00153 0.01027 135 4YZ 0.00051 -0.00094 0.00153 0.00031 0.00894 96 97 98 99 100 96 3S 0.29834 97 3PX 0.01078 0.04611 98 3PY 0.00682 -0.03000 0.07444 99 3PZ -0.00106 0.00473 0.00300 0.09299 100 4XX -0.00983 -0.00016 -0.00675 0.00061 0.00174 101 4YY -0.00636 0.00111 -0.00127 0.00172 0.00021 102 4ZZ -0.00409 -0.00180 0.00748 -0.00225 -0.00074 103 4XY -0.00424 -0.00712 0.00234 0.00030 0.00048 104 4XZ 0.00067 0.00060 0.00030 -0.00102 -0.00014 105 4YZ 0.00042 0.00030 0.00188 0.00931 -0.00012 106 14 H 1S 0.11617 -0.01836 0.05168 -0.10916 -0.00965 107 2S 0.03281 -0.01277 0.03827 -0.08000 -0.00625 108 3PX 0.00116 0.00200 -0.00124 0.00066 -0.00004 109 3PY -0.00448 -0.00050 0.00129 0.00336 0.00002 110 3PZ 0.00902 -0.00064 0.00261 -0.00172 -0.00049 111 15 H 1S 0.11620 -0.01060 0.07210 0.09805 -0.00977 112 2S 0.03282 -0.00709 0.05322 0.07172 -0.00629 113 3PX 0.00052 0.00199 -0.00158 -0.00062 0.00000 114 3PY -0.00616 -0.00065 0.00005 -0.00367 0.00013 115 3PZ -0.00804 0.00052 -0.00285 -0.00048 0.00048 116 16 H 1S 0.11620 0.08273 -0.08971 0.00574 0.00173 117 2S 0.03282 0.06125 -0.06525 0.00414 0.00305 118 3PX -0.00717 -0.00209 0.00322 -0.00011 -0.00008 119 3PY 0.00716 0.00155 0.00018 0.00027 -0.00033 120 3PZ -0.00044 0.00006 0.00021 0.00347 0.00003 121 17 N 1S 0.02244 0.00166 0.00106 -0.00016 -0.00461 122 2S -0.05582 -0.00391 -0.00248 0.00039 0.01091 123 2PX 0.04979 -0.07821 -0.03995 0.00630 0.00373 124 2PY 0.03155 -0.03994 -0.04051 0.00400 0.01664 125 2PZ -0.00499 0.00631 0.00400 -0.01581 -0.00247 126 3S -0.09901 -0.00731 -0.00463 0.00072 0.01484 127 3PX 0.00965 -0.04400 -0.02602 0.00409 0.00287 128 3PY 0.00611 -0.02601 -0.01944 0.00260 0.00970 129 3PZ -0.00097 0.00411 0.00260 -0.00336 -0.00148 130 4XX 0.00900 0.00158 -0.00570 0.00086 0.00033 131 4YY 0.00084 -0.00231 0.00448 0.00039 -0.00035 132 4ZZ -0.00450 0.00114 0.00147 -0.00129 -0.00063 133 4XY 0.00998 -0.00400 0.00140 0.00072 -0.00030 134 4XZ -0.00157 0.00059 0.00072 0.00538 -0.00002 135 4YZ -0.00100 0.00072 0.00005 0.00428 -0.00001 101 102 103 104 105 101 4YY 0.00058 102 4ZZ 0.00018 0.00136 103 4XY 0.00000 -0.00018 0.00172 104 4XZ 0.00001 0.00008 -0.00017 0.00027 105 4YZ 0.00016 -0.00007 -0.00003 0.00010 0.00119 106 14 H 1S -0.00542 0.00660 -0.00068 0.00163 -0.01001 107 2S -0.00267 0.00629 -0.00040 0.00081 -0.00786 108 3PX 0.00005 -0.00008 -0.00034 0.00002 0.00007 109 3PY 0.00015 0.00015 0.00006 -0.00004 0.00036 110 3PZ -0.00028 0.00013 -0.00001 0.00005 -0.00011 111 15 H 1S -0.00164 0.00293 -0.00003 -0.00030 0.01195 112 2S 0.00028 0.00338 0.00020 0.00018 0.00926 113 3PX 0.00004 -0.00007 -0.00034 0.00004 -0.00008 114 3PY 0.00007 0.00025 0.00004 0.00004 -0.00037 115 3PZ 0.00022 -0.00012 0.00002 -0.00002 -0.00011 116 16 H 1S -0.00021 -0.00999 -0.01202 0.00068 -0.00067 117 2S 0.00065 -0.00633 -0.00928 0.00051 -0.00045 118 3PX 0.00010 0.00050 0.00021 0.00000 0.00005 119 3PY -0.00012 -0.00006 -0.00030 0.00004 0.00005 120 3PZ 0.00007 -0.00007 0.00003 -0.00004 0.00035 121 17 N 1S -0.00002 0.00299 -0.00561 0.00089 0.00056 122 2S 0.00057 -0.00620 0.01265 -0.00200 -0.00127 123 2PX 0.00179 -0.01075 0.02056 -0.00307 -0.00262 124 2PY -0.01032 -0.00964 0.00419 -0.00262 -0.00111 125 2PZ -0.00078 0.00378 -0.00262 -0.01029 -0.00979 126 3S 0.00134 -0.00750 0.01652 -0.00260 -0.00165 127 3PX 0.00155 -0.00626 0.01189 -0.00182 -0.00156 128 3PY -0.00593 -0.00495 0.00287 -0.00155 -0.00053 129 3PZ -0.00036 0.00203 -0.00155 -0.00614 -0.00502 130 4XX -0.00024 -0.00069 -0.00036 -0.00001 -0.00002 131 4YY -0.00009 0.00035 -0.00011 0.00008 0.00019 132 4ZZ 0.00025 0.00063 -0.00023 0.00005 -0.00010 133 4XY -0.00016 -0.00016 0.00074 -0.00007 0.00004 134 4XZ 0.00010 0.00002 -0.00006 -0.00006 0.00034 135 4YZ 0.00018 -0.00011 0.00001 0.00021 0.00075 106 107 108 109 110 106 14 H 1S 0.21397 107 2S 0.13968 0.10130 108 3PX -0.00117 -0.00098 0.00010 109 3PY -0.00488 -0.00275 -0.00001 0.00022 110 3PZ 0.00738 0.00383 -0.00002 -0.00017 0.00040 111 15 H 1S -0.02212 -0.03571 0.00029 0.00289 0.00406 112 2S -0.03571 -0.03164 0.00015 0.00298 0.00143 113 3PX -0.00004 0.00003 0.00008 -0.00005 -0.00003 114 3PY 0.00204 0.00264 -0.00006 -0.00002 -0.00013 115 3PZ -0.00456 -0.00199 0.00001 0.00007 -0.00034 116 16 H 1S -0.02212 -0.03571 0.00380 -0.00319 0.00059 117 2S -0.03571 -0.03164 0.00273 -0.00149 -0.00112 118 3PX -0.00041 0.00106 -0.00010 0.00018 -0.00012 119 3PY 0.00269 0.00084 0.00008 -0.00010 0.00022 120 3PZ -0.00419 -0.00301 0.00002 0.00013 -0.00007 121 17 N 1S 0.00746 0.00522 0.00055 0.00035 -0.00006 122 2S -0.01948 -0.01254 -0.00102 -0.00047 -0.00021 123 2PX -0.02196 -0.02981 -0.00343 -0.00189 0.00023 124 2PY -0.02705 -0.04018 -0.00182 -0.00142 -0.00003 125 2PZ 0.02522 0.04032 0.00012 -0.00010 -0.00010 126 3S -0.03824 -0.02078 -0.00137 -0.00007 -0.00127 127 3PX -0.02167 -0.02052 -0.00199 -0.00086 -0.00048 128 3PY -0.01716 -0.02212 -0.00123 -0.00061 -0.00023 129 3PZ 0.00816 0.01803 0.00018 0.00015 -0.00011 130 4XX -0.00201 -0.00328 0.00012 -0.00017 0.00003 131 4YY 0.00227 0.00117 -0.00006 0.00011 0.00014 132 4ZZ 0.00192 0.00317 0.00001 0.00004 -0.00007 133 4XY 0.00320 0.00053 -0.00014 -0.00010 0.00028 134 4XZ -0.00539 -0.00304 0.00003 0.00021 -0.00011 135 4YZ -0.00582 -0.00481 0.00009 0.00018 -0.00009 111 112 113 114 115 111 15 H 1S 0.21396 112 2S 0.13967 0.10131 113 3PX -0.00168 -0.00124 0.00010 114 3PY -0.00622 -0.00344 0.00001 0.00029 115 3PZ -0.00617 -0.00314 0.00004 0.00019 0.00033 116 16 H 1S -0.02212 -0.03572 0.00376 -0.00328 -0.00024 117 2S -0.03571 -0.03165 0.00282 -0.00126 0.00118 118 3PX -0.00012 0.00128 -0.00009 0.00019 0.00009 119 3PY 0.00346 0.00141 0.00006 -0.00017 -0.00021 120 3PZ 0.00360 0.00270 -0.00003 -0.00013 -0.00001 121 17 N 1S 0.00746 0.00522 0.00055 0.00035 -0.00005 122 2S -0.01947 -0.01252 -0.00099 -0.00041 0.00037 123 2PX -0.02357 -0.03242 -0.00342 -0.00185 0.00038 124 2PY -0.03128 -0.04706 -0.00177 -0.00132 0.00041 125 2PZ -0.01776 -0.02938 0.00048 0.00048 -0.00022 126 3S -0.03825 -0.02079 -0.00128 0.00019 0.00136 127 3PX -0.02211 -0.02165 -0.00194 -0.00074 0.00077 128 3PY -0.01826 -0.02507 -0.00121 -0.00056 0.00041 129 3PZ -0.00304 -0.01180 0.00020 0.00000 -0.00020 130 4XX -0.00134 -0.00286 0.00011 -0.00020 -0.00001 131 4YY 0.00414 0.00283 -0.00010 0.00002 -0.00016 132 4ZZ -0.00061 0.00110 0.00004 0.00014 0.00007 133 4XY 0.00461 0.00152 -0.00017 -0.00020 -0.00026 134 4XZ 0.00482 0.00329 -0.00001 -0.00017 -0.00001 135 4YZ 0.00493 0.00477 -0.00005 -0.00016 0.00002 116 117 118 119 120 116 16 H 1S 0.21396 117 2S 0.13967 0.10130 118 3PX -0.00778 -0.00438 0.00036 119 3PY 0.00436 0.00201 -0.00019 0.00023 120 3PZ -0.00014 -0.00003 0.00001 0.00000 0.00013 121 17 N 1S 0.00746 0.00522 0.00055 0.00034 -0.00005 122 2S -0.01948 -0.01253 -0.00073 -0.00086 0.00011 123 2PX -0.04292 -0.06381 -0.00295 -0.00207 0.00030 124 2PY 0.00227 0.00736 -0.00221 -0.00158 0.00020 125 2PZ 0.00139 0.00167 0.00031 0.00019 -0.00042 126 3S -0.03825 -0.02079 -0.00009 -0.00186 0.00019 127 3PX -0.02714 -0.03508 -0.00147 -0.00163 0.00021 128 3PY -0.00952 -0.00178 -0.00078 -0.00118 0.00014 129 3PZ 0.00197 0.00150 0.00013 0.00017 -0.00005 130 4XX 0.00910 0.00525 -0.00042 0.00013 0.00002 131 4YY -0.00469 -0.00268 0.00019 -0.00002 0.00002 132 4ZZ -0.00222 -0.00150 0.00020 0.00000 -0.00005 133 4XY -0.00290 -0.00476 -0.00009 0.00011 0.00002 134 4XZ -0.00020 0.00018 0.00004 0.00000 0.00020 135 4YZ 0.00039 0.00031 0.00001 0.00001 0.00015 121 122 123 124 125 121 17 N 1S 2.05980 122 2S -0.11907 0.40082 123 2PX 0.00000 -0.00001 0.53113 124 2PY 0.00000 0.00000 0.00001 0.53113 125 2PZ 0.00000 0.00000 0.00001 -0.00001 0.53114 126 3S -0.22665 0.50003 0.00000 0.00001 0.00001 127 3PX -0.00001 0.00001 0.30740 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 0.30741 0.00000 129 3PZ 0.00000 0.00001 -0.00001 -0.00001 0.30741 130 4XX -0.01350 -0.00722 0.00191 0.01369 -0.00147 131 4YY -0.01350 -0.00722 -0.00147 -0.00030 -0.00265 132 4ZZ -0.01350 -0.00722 -0.00044 -0.01339 0.00412 133 4XY 0.00000 0.00000 0.01581 -0.00170 -0.00109 134 4XZ 0.00000 0.00000 -0.00170 -0.00109 -0.00051 135 4YZ 0.00000 0.00000 -0.00109 -0.00306 -0.01546 126 127 128 129 130 126 3S 0.64195 127 3PX 0.00002 0.18055 128 3PY 0.00001 -0.00001 0.18056 129 3PZ 0.00001 -0.00001 0.00000 0.18056 130 4XX -0.00883 0.00093 0.00668 -0.00072 0.00151 131 4YY -0.00883 -0.00072 -0.00015 -0.00129 -0.00020 132 4ZZ -0.00883 -0.00022 -0.00654 0.00201 -0.00053 133 4XY 0.00000 0.00772 -0.00083 -0.00053 0.00001 134 4XZ 0.00000 -0.00083 -0.00053 -0.00025 -0.00003 135 4YZ 0.00000 -0.00053 -0.00149 -0.00755 -0.00004 131 132 133 134 135 131 4YY 0.00119 132 4ZZ -0.00020 0.00152 133 4XY -0.00003 0.00002 0.00136 134 4XZ 0.00001 0.00002 -0.00004 0.00092 135 4YZ 0.00008 -0.00004 0.00001 0.00002 0.00135 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05256 2 2S -0.01294 0.31570 3 2PX 0.00000 0.00000 0.43795 4 2PY 0.00000 0.00000 0.00000 0.37979 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.36047 6 3S -0.03272 0.23333 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.11432 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.08612 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.07675 10 4XX -0.00111 -0.00548 0.00000 0.00000 0.00000 11 4YY -0.00111 -0.00570 0.00000 0.00000 0.00000 12 4ZZ -0.00111 -0.00578 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00191 0.03123 0.07249 0.02682 0.00120 17 2S -0.00100 0.01455 0.03823 0.01402 0.00066 18 3PX -0.00019 0.00223 0.00067 0.00151 0.00005 19 3PY -0.00007 0.00082 0.00177 0.00001 -0.00001 20 3PZ 0.00000 0.00004 -0.00001 -0.00004 0.00086 21 3 H 1S -0.00191 0.03123 0.00000 0.02732 0.07320 22 2S -0.00100 0.01455 0.00000 0.01454 0.03838 23 3PX 0.00000 0.00000 0.00115 0.00000 0.00000 24 3PY -0.00007 0.00085 0.00000 0.00007 0.00085 25 3PZ -0.00019 0.00223 0.00000 0.00131 0.00144 26 4 H 1S -0.00191 0.03123 0.06420 0.03602 0.00030 27 2S -0.00100 0.01455 0.03389 0.01886 0.00017 28 3PX -0.00017 0.00197 0.00029 0.00169 0.00001 29 3PY -0.00009 0.00110 0.00199 -0.00001 -0.00001 30 3PZ 0.00000 0.00001 -0.00001 -0.00002 0.00089 31 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00005 0.00000 0.00000 -0.00022 33 2PX 0.00000 0.00000 -0.00004 0.00000 0.00000 34 2PY 0.00000 -0.00001 0.00000 -0.00001 0.00000 35 2PZ 0.00000 -0.00021 0.00000 -0.00002 -0.00090 36 3S 0.00006 -0.00088 0.00000 0.00018 -0.00373 37 3PX 0.00000 -0.00001 -0.00078 0.00000 -0.00001 38 3PY 0.00001 -0.00016 0.00000 0.00021 0.00004 39 3PZ 0.00016 -0.00186 -0.00001 -0.00013 -0.00479 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 -0.00001 42 4ZZ 0.00000 0.00001 0.00000 0.00001 0.00013 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00002 46 6 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00002 47 2S 0.00000 -0.00014 0.00007 0.00005 -0.00031 48 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 2S 0.00000 0.00009 0.00000 0.00001 0.00039 53 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 8 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00002 57 2S 0.00000 -0.00014 0.00008 0.00003 -0.00030 58 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00005 -0.00006 -0.00013 -0.00002 63 2PX 0.00000 -0.00002 0.00000 -0.00019 -0.00004 64 2PY 0.00000 -0.00013 -0.00015 -0.00023 -0.00019 65 2PZ 0.00000 -0.00006 -0.00002 -0.00016 0.00000 66 3S 0.00006 -0.00088 -0.00142 -0.00209 -0.00005 67 3PX 0.00000 0.00007 -0.00002 -0.00138 0.00005 68 3PY 0.00011 -0.00126 -0.00104 -0.00078 -0.00143 69 3PZ 0.00007 -0.00084 0.00026 -0.00113 0.00000 70 4XX 0.00000 0.00000 0.00000 -0.00001 -0.00001 71 4YY 0.00000 0.00001 0.00001 0.00003 0.00002 72 4ZZ 0.00000 0.00000 0.00000 0.00001 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00001 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00002 0.00001 75 4YZ 0.00000 0.00001 0.00001 0.00004 0.00001 76 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00009 0.00005 0.00024 0.00010 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 11 H 1S 0.00000 0.00000 0.00000 -0.00002 0.00000 82 2S 0.00000 -0.00014 -0.00004 -0.00013 -0.00002 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 12 H 1S 0.00000 0.00000 -0.00001 0.00000 -0.00001 87 2S 0.00000 -0.00014 0.00010 -0.00021 -0.00009 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 -0.00005 -0.00009 -0.00011 -0.00002 93 2PX 0.00000 -0.00004 -0.00003 -0.00025 -0.00006 94 2PY 0.00000 -0.00012 -0.00020 -0.00015 -0.00015 95 2PZ 0.00000 -0.00006 -0.00003 -0.00012 0.00000 96 3S 0.00006 -0.00088 -0.00188 -0.00172 0.00004 97 3PX 0.00001 -0.00007 -0.00016 -0.00169 -0.00003 98 3PY 0.00010 -0.00118 -0.00132 -0.00039 -0.00119 99 3PZ 0.00006 -0.00078 0.00023 -0.00094 0.00000 100 4XX 0.00000 0.00000 0.00000 -0.00001 -0.00001 101 4YY 0.00000 0.00001 0.00001 0.00002 0.00002 102 4ZZ 0.00000 0.00000 0.00000 0.00001 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00002 0.00001 104 4XZ 0.00000 0.00000 0.00000 0.00002 0.00001 105 4YZ 0.00000 0.00001 0.00002 0.00003 0.00001 106 14 H 1S 0.00000 0.00000 0.00000 -0.00002 0.00000 107 2S 0.00000 -0.00014 -0.00007 -0.00011 -0.00001 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 0.00009 0.00009 0.00022 0.00009 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 16 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 117 2S 0.00000 -0.00014 0.00006 -0.00018 -0.00008 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 17 N 1S 0.00000 -0.00007 0.00000 -0.00035 -0.00047 122 2S -0.00003 0.00136 0.00006 0.00751 0.00998 123 2PX 0.00000 0.00005 0.00004 0.00012 0.00016 124 2PY -0.00018 0.00663 0.00012 0.00887 0.02072 125 2PZ -0.00023 0.00882 0.00016 0.02072 0.01859 126 3S 0.00019 -0.00332 0.00012 0.01607 0.02136 127 3PX -0.00001 0.00008 0.00252 0.00014 0.00019 128 3PY -0.00099 0.00994 0.00014 0.00132 0.02490 129 3PZ -0.00132 0.01322 0.00019 0.02490 0.00908 130 4XX 0.00000 -0.00029 0.00000 -0.00035 -0.00027 131 4YY -0.00001 0.00032 0.00001 -0.00068 0.00120 132 4ZZ -0.00004 0.00078 0.00001 0.00201 -0.00098 133 4XY 0.00000 0.00001 0.00078 0.00000 0.00002 134 4XZ 0.00000 0.00001 0.00076 0.00002 0.00001 135 4YZ -0.00010 0.00162 0.00002 0.00033 0.00127 6 7 8 9 10 6 3S 0.29837 7 3PX 0.00000 0.09325 8 3PY 0.00000 0.00000 0.06487 9 3PZ 0.00000 0.00000 0.00000 0.05545 10 4XX -0.00256 0.00000 0.00000 0.00000 0.00135 11 4YY -0.00475 0.00000 0.00000 0.00000 0.00004 12 4ZZ -0.00547 0.00000 0.00000 0.00000 -0.00023 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.04381 0.04617 0.01473 0.00127 0.00202 17 2S 0.02312 0.03826 0.01236 0.00102 0.00226 18 3PX 0.00128 -0.00003 0.00030 0.00002 0.00003 19 3PY 0.00043 0.00040 0.00010 0.00000 -0.00005 20 3PZ 0.00003 0.00000 -0.00001 0.00045 -0.00001 21 3 H 1S 0.04381 0.00000 0.01989 0.04229 -0.00118 22 2S 0.02312 0.00000 0.01632 0.03533 -0.00223 23 3PX 0.00000 0.00071 0.00000 0.00000 0.00000 24 3PY 0.00053 0.00000 0.00011 0.00012 0.00000 25 3PZ 0.00122 0.00000 0.00031 -0.00004 -0.00005 26 4 H 1S 0.04381 0.04151 0.02025 0.00041 0.00133 27 2S 0.02312 0.03436 0.01696 0.00032 0.00170 28 3PX 0.00114 -0.00004 0.00033 0.00001 0.00002 29 3PY 0.00059 0.00045 0.00001 0.00000 -0.00007 30 3PZ 0.00001 0.00000 -0.00001 0.00046 0.00000 31 5 C 1S 0.00006 0.00000 -0.00001 0.00019 0.00000 32 2S -0.00088 0.00000 0.00012 -0.00215 0.00000 33 2PX -0.00001 -0.00078 0.00000 -0.00001 0.00000 34 2PY -0.00024 0.00000 0.00021 0.00004 0.00000 35 2PZ -0.00331 -0.00001 -0.00012 -0.00480 0.00000 36 3S -0.00226 0.00000 0.00061 -0.00697 -0.00003 37 3PX -0.00002 -0.00263 0.00000 -0.00002 0.00000 38 3PY -0.00073 0.00000 0.00125 0.00009 0.00000 39 3PZ -0.00560 -0.00002 -0.00014 -0.00557 -0.00002 40 4XX -0.00003 0.00000 0.00000 -0.00002 0.00000 41 4YY 0.00004 0.00000 -0.00001 -0.00006 0.00000 42 4ZZ 0.00002 0.00000 0.00001 0.00031 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 -0.00001 0.00000 0.00000 0.00000 45 4YZ 0.00003 0.00000 -0.00003 0.00006 0.00000 46 6 H 1S -0.00038 -0.00024 0.00000 -0.00031 0.00000 47 2S -0.00126 -0.00012 0.00015 -0.00043 0.00001 48 3PX -0.00001 0.00000 0.00000 -0.00001 0.00000 49 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 3PZ -0.00001 0.00001 0.00000 -0.00002 0.00000 51 7 H 1S 0.00009 0.00000 0.00003 0.00015 0.00000 52 2S 0.00113 0.00000 0.00010 0.00187 0.00000 53 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 8 H 1S -0.00038 -0.00020 0.00001 -0.00036 0.00000 57 2S -0.00126 -0.00006 0.00012 -0.00046 0.00001 58 3PX -0.00001 0.00000 0.00000 -0.00001 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PZ -0.00001 0.00001 0.00000 -0.00002 0.00000 61 9 C 1S 0.00006 0.00007 0.00010 0.00000 0.00000 62 2S -0.00088 -0.00089 -0.00118 0.00004 0.00000 63 2PX -0.00001 -0.00002 -0.00139 0.00005 0.00000 64 2PY -0.00221 -0.00105 -0.00078 -0.00142 0.00001 65 2PZ -0.00135 0.00026 -0.00112 0.00000 0.00000 66 3S -0.00227 -0.00354 -0.00365 0.00083 0.00012 67 3PX 0.00098 0.00011 -0.00224 0.00059 0.00002 68 3PY -0.00402 -0.00176 -0.00029 -0.00240 0.00012 69 3PZ -0.00332 0.00089 -0.00199 0.00003 0.00005 70 4XX -0.00010 -0.00002 -0.00018 -0.00007 0.00000 71 4YY 0.00003 0.00003 0.00013 0.00005 0.00000 72 4ZZ 0.00011 0.00005 0.00011 0.00002 0.00000 73 4XY -0.00005 0.00000 -0.00003 -0.00001 0.00000 74 4XZ -0.00001 0.00000 0.00003 0.00000 0.00000 75 4YZ 0.00009 0.00004 0.00009 0.00001 0.00000 76 10 H 1S 0.00009 0.00000 0.00010 0.00008 0.00000 77 2S 0.00113 0.00024 0.00119 0.00055 -0.00001 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 11 H 1S -0.00038 0.00007 -0.00063 0.00001 0.00000 82 2S -0.00126 0.00023 -0.00059 -0.00004 0.00000 83 3PX 0.00000 0.00000 -0.00001 0.00000 0.00000 84 3PY -0.00002 0.00000 -0.00001 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 12 H 1S -0.00038 -0.00038 0.00007 -0.00024 0.00000 87 2S -0.00126 0.00020 -0.00015 -0.00046 0.00005 88 3PX -0.00001 -0.00001 0.00000 -0.00001 0.00000 89 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 90 3PZ -0.00001 0.00001 -0.00001 0.00000 0.00000 91 13 C 1S 0.00006 0.00010 0.00008 -0.00001 0.00000 92 2S -0.00088 -0.00116 -0.00096 0.00009 0.00001 93 2PX -0.00027 -0.00017 -0.00170 -0.00003 0.00000 94 2PY -0.00204 -0.00132 -0.00039 -0.00118 0.00002 95 2PZ -0.00124 0.00023 -0.00093 0.00000 0.00000 96 3S -0.00226 -0.00450 -0.00284 0.00098 0.00015 97 3PX 0.00065 -0.00007 -0.00266 0.00054 0.00006 98 3PY -0.00388 -0.00214 0.00007 -0.00206 0.00016 99 3PZ -0.00312 0.00090 -0.00172 0.00009 0.00006 100 4XX -0.00013 -0.00004 -0.00017 -0.00006 0.00000 101 4YY 0.00004 0.00006 0.00012 0.00005 0.00000 102 4ZZ 0.00010 0.00007 0.00008 0.00001 0.00000 103 4XY -0.00004 -0.00001 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00001 0.00004 0.00000 0.00000 105 4YZ 0.00008 0.00005 0.00006 0.00000 0.00000 106 14 H 1S -0.00038 0.00006 -0.00061 0.00000 0.00000 107 2S -0.00126 0.00022 -0.00061 -0.00002 -0.00001 108 3PX 0.00000 0.00000 -0.00001 0.00000 0.00000 109 3PY -0.00002 -0.00001 -0.00001 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 15 H 1S 0.00009 0.00001 0.00010 0.00007 0.00000 112 2S 0.00113 0.00041 0.00107 0.00050 -0.00001 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 16 H 1S -0.00038 -0.00043 0.00008 -0.00020 0.00000 117 2S -0.00126 0.00014 -0.00014 -0.00041 0.00005 118 3PX -0.00002 -0.00001 -0.00001 -0.00001 0.00000 119 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00001 0.00000 0.00000 0.00000 121 17 N 1S 0.00086 0.00000 -0.00007 -0.00010 0.00000 122 2S -0.01291 0.00001 0.00087 0.00116 -0.00018 123 2PX 0.00003 -0.00212 0.00004 0.00005 0.00001 124 2PY 0.00409 0.00004 -0.00016 0.00682 -0.00035 125 2PZ 0.00543 0.00005 0.00682 0.00273 -0.00034 126 3S -0.04565 0.00002 0.00224 0.00297 -0.00131 127 3PX 0.00002 -0.00143 0.00006 0.00007 -0.00001 128 3PY 0.00263 0.00006 -0.00440 0.00988 -0.00139 129 3PZ 0.00350 0.00008 0.00988 -0.00214 -0.00150 130 4XX -0.00093 -0.00001 -0.00043 -0.00028 0.00002 131 4YY 0.00088 0.00001 -0.00081 0.00140 0.00002 132 4ZZ 0.00163 0.00001 0.00177 -0.00084 -0.00004 133 4XY 0.00001 0.00048 0.00000 0.00001 0.00000 134 4XZ 0.00001 0.00051 0.00001 0.00000 0.00000 135 4YZ 0.00091 0.00001 0.00000 0.00008 -0.00002 11 12 13 14 15 11 4YY 0.00066 12 4ZZ 0.00009 0.00155 13 4XY 0.00000 0.00000 0.00122 14 4XZ 0.00000 0.00000 0.00000 0.00025 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00179 16 2 H 1S -0.00101 -0.00113 0.00270 0.00015 0.00005 17 2S -0.00079 -0.00213 0.00051 0.00002 0.00001 18 3PX -0.00007 -0.00005 0.00003 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00001 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00005 21 3 H 1S -0.00064 0.00174 0.00000 0.00000 0.00285 22 2S -0.00060 0.00219 0.00000 0.00000 0.00052 23 3PX 0.00000 0.00000 -0.00005 -0.00002 0.00000 24 3PY 0.00000 -0.00008 0.00000 0.00000 0.00000 25 3PZ -0.00004 0.00002 0.00000 0.00000 0.00006 26 4 H 1S -0.00070 -0.00114 0.00323 0.00004 0.00002 27 2S -0.00024 -0.00219 0.00060 0.00000 0.00000 28 3PX -0.00007 -0.00005 0.00003 0.00000 0.00000 29 3PY 0.00000 -0.00001 0.00004 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00006 31 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00002 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 2PZ -0.00001 0.00017 0.00000 0.00000 -0.00001 36 3S -0.00001 0.00014 0.00000 0.00000 -0.00003 37 3PX 0.00000 0.00000 0.00000 -0.00001 0.00000 38 3PY 0.00000 0.00000 0.00000 0.00000 0.00001 39 3PZ -0.00019 0.00053 0.00000 0.00000 -0.00005 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00001 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00002 -0.00005 0.00000 0.00000 0.00000 48 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 2S 0.00000 -0.00002 0.00000 0.00000 0.00001 53 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 2S 0.00001 -0.00005 0.00000 0.00000 0.00000 58 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00001 0.00000 0.00001 0.00000 0.00000 63 2PX 0.00002 -0.00001 0.00001 0.00001 0.00000 64 2PY 0.00003 -0.00001 0.00004 0.00002 0.00001 65 2PZ 0.00001 0.00000 0.00001 0.00000 0.00000 66 3S 0.00000 -0.00010 0.00009 0.00000 -0.00004 67 3PX 0.00004 -0.00007 0.00001 0.00000 -0.00001 68 3PY 0.00011 -0.00016 0.00009 0.00003 -0.00003 69 3PZ 0.00002 -0.00001 0.00004 0.00000 0.00000 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S -0.00001 0.00001 -0.00001 0.00000 0.00001 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 82 2S -0.00004 0.00003 0.00001 0.00000 0.00000 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S -0.00001 -0.00003 -0.00002 -0.00001 0.00000 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00001 0.00000 0.00000 93 2PX 0.00002 -0.00001 0.00003 0.00001 0.00000 94 2PY 0.00001 -0.00001 0.00004 0.00001 0.00000 95 2PZ 0.00000 0.00000 0.00001 0.00000 0.00000 96 3S -0.00003 -0.00009 0.00009 -0.00001 -0.00004 97 3PX 0.00003 -0.00010 0.00004 0.00001 -0.00002 98 3PY 0.00006 -0.00014 0.00008 0.00002 -0.00003 99 3PZ 0.00001 -0.00001 0.00003 0.00000 0.00000 100 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S -0.00004 0.00003 0.00000 0.00000 0.00000 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 0.00001 -0.00001 0.00000 0.00001 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 -0.00002 -0.00002 -0.00001 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 17 N 1S -0.00001 -0.00003 0.00000 0.00000 -0.00008 122 2S 0.00039 0.00089 0.00001 0.00001 0.00191 123 2PX 0.00001 0.00001 0.00060 0.00054 0.00003 124 2PY -0.00042 0.00215 0.00001 0.00003 0.00131 125 2PZ 0.00114 -0.00036 0.00003 0.00002 0.00275 126 3S 0.00133 0.00252 0.00001 0.00001 0.00192 127 3PX 0.00001 0.00002 0.00064 0.00067 0.00001 128 3PY -0.00074 0.00281 0.00000 0.00001 0.00015 129 3PZ 0.00187 -0.00033 0.00001 0.00000 0.00063 130 4XX 0.00001 -0.00003 0.00000 0.00000 -0.00003 131 4YY -0.00001 -0.00010 0.00000 0.00000 0.00000 132 4ZZ -0.00007 0.00006 0.00000 0.00000 -0.00008 133 4XY 0.00000 0.00000 -0.00006 -0.00001 0.00000 134 4XZ 0.00000 0.00000 -0.00003 0.00001 0.00000 135 4YZ 0.00000 -0.00007 0.00000 0.00000 0.00012 16 17 18 19 20 16 2 H 1S 0.21396 17 2S 0.09194 0.10130 18 3PX 0.00000 0.00000 0.00038 19 3PY 0.00000 0.00000 0.00000 0.00024 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00010 21 3 H 1S -0.00040 -0.00527 0.00000 0.00003 0.00005 22 2S -0.00527 -0.01262 -0.00006 0.00006 0.00017 23 3PX 0.00004 0.00015 0.00000 0.00000 0.00000 24 3PY 0.00004 0.00007 0.00000 0.00000 0.00000 25 3PZ 0.00001 -0.00005 0.00000 0.00000 0.00000 26 4 H 1S -0.00040 -0.00527 0.00008 0.00000 0.00000 27 2S -0.00527 -0.01262 0.00016 0.00001 0.00000 28 3PX 0.00009 0.00018 0.00001 0.00000 0.00000 29 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00014 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00008 0.00000 0.00000 0.00000 34 2PY 0.00000 0.00006 0.00000 0.00000 0.00000 35 2PZ -0.00002 -0.00034 0.00000 0.00000 0.00000 36 3S -0.00038 -0.00126 -0.00001 0.00000 -0.00001 37 3PX -0.00025 -0.00010 0.00000 0.00000 0.00001 38 3PY 0.00000 0.00026 0.00000 0.00000 0.00001 39 3PZ -0.00029 -0.00057 -0.00001 0.00000 -0.00002 40 4XX 0.00000 0.00001 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00002 0.00000 0.00000 0.00000 42 4ZZ 0.00000 -0.00005 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 44 4XZ 0.00000 -0.00001 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 H 1S 0.00000 -0.00003 0.00000 0.00000 0.00000 47 2S -0.00003 -0.00032 0.00000 0.00000 0.00000 48 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 2S 0.00001 0.00000 0.00000 0.00000 0.00000 53 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 8 H 1S 0.00000 0.00031 0.00000 0.00000 0.00000 57 2S 0.00031 0.00251 0.00000 0.00000 0.00002 58 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PZ 0.00000 0.00002 0.00000 0.00000 0.00000 61 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00014 0.00000 0.00000 0.00000 63 2PX 0.00000 -0.00003 0.00000 0.00000 0.00000 64 2PY -0.00002 -0.00012 0.00000 0.00000 0.00000 65 2PZ 0.00000 -0.00004 0.00000 0.00000 0.00000 66 3S -0.00038 -0.00126 0.00000 -0.00002 0.00000 67 3PX 0.00001 -0.00005 0.00000 0.00000 0.00000 68 3PY -0.00064 -0.00054 0.00000 -0.00001 0.00000 69 3PZ 0.00008 0.00020 0.00000 0.00000 0.00000 70 4XX 0.00000 0.00003 0.00000 0.00000 0.00000 71 4YY 0.00000 -0.00003 0.00000 0.00000 0.00000 72 4ZZ 0.00000 -0.00001 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00001 0.00000 0.00000 0.00000 0.00000 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 11 H 1S 0.00000 -0.00003 0.00000 0.00000 0.00000 82 2S -0.00003 -0.00032 0.00000 0.00000 0.00000 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 12 H 1S 0.00000 0.00031 0.00000 0.00000 0.00000 87 2S 0.00031 0.00251 0.00000 0.00001 0.00000 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00009 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00015 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00021 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00004 0.00000 0.00000 0.00000 96 3S 0.00009 0.00113 0.00000 0.00000 0.00000 97 3PX 0.00010 0.00079 0.00000 0.00000 0.00000 98 3PY 0.00008 0.00099 0.00000 0.00000 0.00000 99 3PZ 0.00000 0.00019 0.00000 0.00000 0.00000 100 4XX 0.00000 0.00001 0.00000 0.00000 0.00000 101 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 102 4ZZ 0.00000 -0.00001 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 -0.00001 0.00000 0.00000 0.00000 106 14 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 107 2S 0.00000 0.00000 0.00000 0.00000 0.00000 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 -0.00018 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 16 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 117 2S 0.00000 0.00000 0.00000 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 17 N 1S 0.00000 0.00006 0.00000 0.00000 0.00000 122 2S -0.00006 -0.00102 0.00000 0.00000 0.00000 123 2PX -0.00008 -0.00136 0.00000 0.00000 0.00000 124 2PY -0.00016 -0.00255 0.00000 0.00001 0.00000 125 2PZ -0.00006 -0.00085 0.00000 0.00001 0.00000 126 3S -0.00204 -0.00466 -0.00003 0.00001 0.00003 127 3PX -0.00052 -0.00285 0.00000 0.00001 0.00000 128 3PY -0.00228 -0.00679 -0.00002 0.00005 0.00008 129 3PZ -0.00139 -0.00296 -0.00002 0.00005 0.00002 130 4XX 0.00001 0.00023 0.00000 0.00000 0.00000 131 4YY 0.00004 0.00018 0.00000 0.00000 0.00000 132 4ZZ -0.00001 -0.00029 0.00000 0.00000 0.00000 133 4XY 0.00006 0.00020 0.00000 0.00000 0.00000 134 4XZ 0.00003 0.00006 0.00000 0.00000 0.00000 135 4YZ 0.00002 -0.00001 0.00000 0.00000 0.00000 21 22 23 24 25 21 3 H 1S 0.21396 22 2S 0.09194 0.10129 23 3PX 0.00000 0.00000 0.00013 24 3PY 0.00000 0.00000 0.00000 0.00017 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00042 26 4 H 1S -0.00040 -0.00527 0.00004 0.00004 0.00001 27 2S -0.00527 -0.01262 0.00013 0.00010 -0.00006 28 3PX 0.00000 -0.00005 0.00000 0.00000 0.00000 29 3PY 0.00004 0.00006 0.00000 0.00000 0.00000 30 3PZ 0.00005 0.00016 0.00000 0.00000 0.00000 31 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00009 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00040 0.00000 0.00000 0.00000 36 3S 0.00009 0.00113 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY 0.00001 0.00000 0.00000 0.00000 0.00000 39 3PZ 0.00018 0.00197 0.00000 0.00000 0.00000 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 -0.00001 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00000 0.00000 0.00000 48 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 2S 0.00000 -0.00018 0.00000 0.00000 0.00000 53 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 8 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 57 2S 0.00000 0.00000 0.00000 0.00000 0.00000 58 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00014 0.00000 0.00000 0.00000 63 2PX 0.00000 -0.00009 0.00000 0.00000 0.00000 64 2PY 0.00000 -0.00021 0.00000 0.00000 0.00000 65 2PZ -0.00001 0.00011 0.00000 0.00000 0.00000 66 3S -0.00038 -0.00126 0.00000 0.00000 -0.00002 67 3PX -0.00020 -0.00044 0.00000 0.00000 -0.00001 68 3PY 0.00007 -0.00012 0.00000 0.00000 -0.00001 69 3PZ -0.00041 0.00016 0.00001 0.00001 -0.00001 70 4XX 0.00000 -0.00002 0.00000 0.00000 0.00000 71 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00005 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 -0.00001 0.00000 0.00000 0.00000 75 4YZ 0.00000 -0.00002 0.00000 0.00000 0.00000 76 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00001 0.00000 0.00000 0.00000 0.00000 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 11 H 1S 0.00000 0.00031 0.00000 0.00000 0.00000 82 2S 0.00031 0.00251 0.00000 0.00001 0.00000 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 12 H 1S 0.00000 -0.00003 0.00000 0.00000 0.00000 87 2S -0.00003 -0.00032 0.00000 0.00000 0.00000 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 -0.00014 0.00000 0.00000 0.00000 93 2PX -0.00001 -0.00013 0.00000 0.00000 0.00000 94 2PY 0.00000 -0.00018 0.00000 0.00000 0.00000 95 2PZ -0.00001 0.00011 0.00000 0.00000 0.00000 96 3S -0.00038 -0.00126 -0.00001 0.00000 -0.00001 97 3PX -0.00026 -0.00054 0.00000 0.00000 -0.00001 98 3PY 0.00008 -0.00006 -0.00001 0.00000 0.00000 99 3PZ -0.00037 0.00020 0.00001 0.00001 -0.00001 100 4XX 0.00000 -0.00003 0.00000 0.00000 0.00000 101 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00005 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 -0.00002 0.00000 0.00000 0.00000 105 4YZ 0.00000 -0.00002 0.00000 0.00000 0.00000 106 14 H 1S 0.00000 0.00031 0.00000 0.00000 0.00000 107 2S 0.00031 0.00251 0.00000 0.00001 0.00000 108 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00001 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 16 H 1S 0.00000 -0.00003 0.00000 0.00000 0.00000 117 2S -0.00003 -0.00032 0.00000 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 17 N 1S 0.00000 0.00006 0.00000 0.00000 0.00000 122 2S -0.00006 -0.00102 0.00000 0.00000 0.00000 123 2PX 0.00000 -0.00001 0.00000 0.00000 0.00000 124 2PY -0.00001 -0.00003 0.00000 0.00000 0.00000 125 2PZ -0.00028 -0.00472 0.00000 0.00000 0.00001 126 3S -0.00204 -0.00465 0.00000 0.00002 -0.00001 127 3PX -0.00001 -0.00002 0.00000 0.00000 0.00000 128 3PY -0.00042 -0.00051 0.00000 -0.00003 0.00002 129 3PZ -0.00375 -0.01207 0.00000 0.00005 0.00013 130 4XX 0.00000 -0.00010 0.00000 0.00000 0.00000 131 4YY -0.00001 -0.00027 0.00000 0.00000 0.00000 132 4ZZ 0.00015 0.00081 0.00000 0.00000 0.00001 133 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 -0.00007 0.00000 0.00000 0.00000 26 27 28 29 30 26 4 H 1S 0.21396 27 2S 0.09194 0.10129 28 3PX 0.00000 0.00000 0.00035 29 3PY 0.00000 0.00000 0.00000 0.00027 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00010 31 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00014 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00006 0.00000 0.00000 0.00000 34 2PY 0.00000 0.00007 0.00000 0.00000 0.00000 35 2PZ -0.00002 -0.00033 0.00000 0.00000 0.00000 36 3S -0.00038 -0.00126 0.00000 0.00000 -0.00001 37 3PX -0.00018 -0.00008 0.00000 0.00000 0.00001 38 3PY -0.00002 0.00028 0.00000 0.00000 0.00001 39 3PZ -0.00034 -0.00060 0.00000 -0.00001 -0.00002 40 4XX 0.00000 0.00001 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00003 0.00000 0.00000 0.00000 42 4ZZ 0.00000 -0.00006 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 44 4XZ 0.00000 -0.00001 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 H 1S 0.00000 0.00031 0.00000 0.00000 0.00000 47 2S 0.00031 0.00251 0.00000 0.00000 0.00002 48 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 3PZ 0.00000 0.00002 0.00000 0.00000 0.00000 51 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 2S 0.00001 0.00000 0.00000 0.00000 0.00000 53 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 8 H 1S 0.00000 -0.00003 0.00000 0.00000 0.00000 57 2S -0.00003 -0.00032 0.00000 0.00000 0.00000 58 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00009 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00011 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00024 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00005 0.00000 0.00000 0.00000 66 3S 0.00009 0.00113 0.00000 0.00000 0.00000 67 3PX 0.00008 0.00057 0.00000 0.00000 0.00000 68 3PY 0.00010 0.00116 0.00000 0.00000 0.00000 69 3PZ 0.00000 0.00024 0.00000 0.00000 0.00000 70 4XX 0.00000 0.00001 0.00000 0.00000 0.00000 71 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 72 4ZZ 0.00000 -0.00001 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 -0.00001 0.00000 0.00000 0.00000 76 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00018 0.00000 0.00000 0.00000 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 11 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 82 2S 0.00000 0.00000 0.00000 0.00000 0.00000 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 12 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 87 2S 0.00000 0.00000 0.00000 0.00000 0.00000 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 -0.00014 0.00000 0.00000 0.00000 93 2PX 0.00000 -0.00009 0.00000 0.00000 0.00000 94 2PY -0.00002 -0.00007 0.00000 0.00000 0.00000 95 2PZ 0.00000 -0.00003 0.00000 0.00000 0.00000 96 3S -0.00038 -0.00126 0.00000 -0.00002 0.00000 97 3PX 0.00002 -0.00015 0.00000 0.00000 0.00000 98 3PY -0.00064 -0.00047 0.00001 -0.00001 0.00000 99 3PZ 0.00008 0.00021 0.00000 0.00000 0.00000 100 4XX 0.00000 0.00002 0.00000 0.00000 0.00000 101 4YY 0.00000 -0.00002 0.00000 0.00000 0.00000 102 4ZZ 0.00000 -0.00001 0.00000 0.00000 0.00000 103 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00001 0.00000 0.00000 0.00000 106 14 H 1S 0.00000 -0.00003 0.00000 0.00000 0.00000 107 2S -0.00003 -0.00032 0.00000 0.00000 0.00000 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00001 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 16 H 1S 0.00000 0.00031 0.00000 0.00000 0.00000 117 2S 0.00031 0.00251 0.00001 0.00001 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 17 N 1S 0.00000 0.00006 0.00000 0.00000 0.00000 122 2S -0.00006 -0.00102 0.00000 0.00000 0.00000 123 2PX -0.00005 -0.00087 0.00000 0.00000 0.00000 124 2PY -0.00018 -0.00290 0.00000 0.00001 0.00001 125 2PZ -0.00007 -0.00099 0.00000 0.00001 0.00000 126 3S -0.00204 -0.00466 -0.00002 0.00000 0.00003 127 3PX -0.00022 -0.00171 0.00000 0.00000 0.00000 128 3PY -0.00247 -0.00759 -0.00002 0.00006 0.00008 129 3PZ -0.00149 -0.00330 -0.00002 0.00006 0.00002 130 4XX 0.00000 0.00012 0.00000 0.00000 0.00000 131 4YY 0.00005 0.00028 0.00000 0.00000 0.00000 132 4ZZ -0.00001 -0.00027 0.00000 0.00000 0.00000 133 4XY 0.00004 0.00016 0.00000 0.00000 0.00000 134 4XZ 0.00002 0.00005 0.00000 0.00000 0.00000 135 4YZ 0.00004 0.00002 0.00000 0.00000 0.00000 31 32 33 34 35 31 5 C 1S 2.05256 32 2S -0.01294 0.31571 33 2PX 0.00000 0.00000 0.43840 34 2PY 0.00000 0.00000 0.00000 0.40502 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.33480 36 3S -0.03272 0.23332 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.11453 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.09835 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.06429 40 4XX -0.00111 -0.00548 0.00000 0.00000 0.00000 41 4YY -0.00111 -0.00561 0.00000 0.00000 0.00000 42 4ZZ -0.00111 -0.00587 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 H 1S -0.00191 0.03123 0.06390 0.03666 -0.00004 47 2S -0.00100 0.01455 0.03372 0.01923 -0.00003 48 3PX -0.00017 0.00196 0.00030 0.00175 0.00000 49 3PY -0.00009 0.00112 0.00197 -0.00003 0.00001 50 3PZ 0.00000 0.00000 0.00001 0.00002 0.00080 51 7 H 1S -0.00191 0.03123 0.00033 0.04624 0.05394 52 2S -0.00100 0.01456 0.00017 0.02452 0.02822 53 3PX 0.00000 0.00001 0.00113 0.00001 0.00001 54 3PY -0.00012 0.00143 0.00001 -0.00006 0.00132 55 3PZ -0.00014 0.00164 0.00002 0.00185 0.00053 56 8 H 1S -0.00191 0.03123 0.07281 0.02744 0.00026 57 2S -0.00100 0.01455 0.03842 0.01438 0.00011 58 3PX -0.00019 0.00224 0.00065 0.00150 0.00002 59 3PY -0.00007 0.00084 0.00171 0.00002 0.00004 60 3PZ 0.00000 0.00001 0.00007 0.00006 0.00076 61 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00005 -0.00007 -0.00010 -0.00004 63 2PX 0.00000 -0.00003 0.00000 -0.00018 -0.00009 64 2PY 0.00000 -0.00010 -0.00015 -0.00009 -0.00022 65 2PZ 0.00000 -0.00009 -0.00005 -0.00017 -0.00003 66 3S 0.00006 -0.00088 -0.00155 -0.00179 -0.00022 67 3PX 0.00000 0.00000 -0.00004 -0.00137 -0.00016 68 3PY 0.00007 -0.00083 -0.00114 -0.00011 -0.00148 69 3PZ 0.00010 -0.00120 0.00017 -0.00113 -0.00022 70 4XX 0.00000 0.00000 0.00000 -0.00001 -0.00001 71 4YY 0.00000 0.00000 0.00000 0.00001 0.00001 72 4ZZ 0.00000 0.00001 0.00001 0.00002 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00002 0.00002 75 4YZ 0.00000 0.00001 0.00002 0.00003 0.00003 76 10 H 1S 0.00000 0.00000 0.00000 -0.00002 0.00000 77 2S 0.00000 -0.00014 -0.00005 -0.00005 -0.00009 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 82 2S 0.00000 0.00009 0.00007 0.00018 0.00016 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 12 H 1S 0.00000 0.00000 -0.00001 0.00000 -0.00001 87 2S 0.00000 -0.00014 0.00009 -0.00015 -0.00013 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 -0.00005 -0.00008 -0.00009 -0.00005 93 2PX 0.00000 -0.00003 -0.00002 -0.00017 -0.00011 94 2PY 0.00000 -0.00008 -0.00014 -0.00004 -0.00021 95 2PZ 0.00000 -0.00010 -0.00006 -0.00018 -0.00005 96 3S 0.00006 -0.00088 -0.00175 -0.00145 -0.00036 97 3PX 0.00000 0.00001 -0.00011 -0.00125 -0.00029 98 3PY 0.00007 -0.00077 -0.00101 0.00007 -0.00150 99 3PZ 0.00011 -0.00127 0.00011 -0.00122 -0.00029 100 4XX 0.00000 0.00000 0.00000 -0.00001 -0.00001 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00001 102 4ZZ 0.00000 0.00001 0.00001 0.00002 0.00001 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00002 0.00002 105 4YZ 0.00000 0.00001 0.00002 0.00002 0.00003 106 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00009 0.00008 0.00016 0.00017 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 15 H 1S 0.00000 0.00000 0.00000 -0.00002 0.00000 112 2S 0.00000 -0.00014 -0.00005 -0.00004 -0.00011 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 16 H 1S 0.00000 0.00000 -0.00001 0.00000 -0.00001 117 2S 0.00000 -0.00014 0.00008 -0.00013 -0.00014 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 17 N 1S 0.00000 -0.00007 0.00000 -0.00020 -0.00062 122 2S -0.00003 0.00136 0.00000 0.00427 0.01327 123 2PX 0.00000 0.00000 0.00010 0.00000 0.00000 124 2PY -0.00010 0.00378 0.00000 0.00127 0.01569 125 2PZ -0.00031 0.01172 0.00000 0.01569 0.03675 126 3S 0.00019 -0.00332 0.00000 0.00915 0.02840 127 3PX 0.00000 0.00000 0.00267 0.00000 0.00000 128 3PY -0.00056 0.00566 0.00000 -0.00269 0.01885 129 3PZ -0.00175 0.01757 0.00000 0.01885 0.02570 130 4XX 0.00000 -0.00029 0.00000 -0.00022 -0.00040 131 4YY 0.00000 -0.00010 0.00000 -0.00023 0.00022 132 4ZZ -0.00008 0.00161 0.00000 0.00203 -0.00048 133 4XY 0.00000 0.00000 0.00049 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00110 0.00000 0.00000 135 4YZ -0.00008 0.00123 0.00000 -0.00013 0.00179 36 37 38 39 40 36 3S 0.29835 37 3PX 0.00000 0.09346 38 3PY 0.00000 0.00000 0.07718 39 3PZ 0.00000 0.00000 0.00000 0.04291 40 4XX -0.00254 0.00000 0.00000 0.00000 0.00136 41 4YY -0.00380 0.00000 0.00000 0.00000 0.00007 42 4ZZ -0.00644 0.00000 0.00000 0.00000 -0.00026 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 H 1S 0.04381 0.04098 0.02136 -0.00016 0.00127 47 2S 0.02312 0.03394 0.01783 -0.00013 0.00167 48 3PX 0.00113 -0.00004 0.00036 0.00000 0.00002 49 3PY 0.00061 0.00045 0.00005 0.00000 -0.00008 50 3PZ 0.00000 0.00000 0.00000 0.00039 0.00000 51 7 H 1S 0.04381 0.00021 0.03201 0.02995 -0.00118 52 2S 0.02312 0.00017 0.02636 0.02511 -0.00221 53 3PX 0.00001 0.00071 0.00000 0.00000 0.00000 54 3PY 0.00086 0.00000 -0.00001 0.00021 -0.00001 55 3PZ 0.00088 0.00000 0.00042 -0.00011 -0.00005 56 8 H 1S 0.04381 0.04674 0.01573 -0.00030 0.00209 57 2S 0.02313 0.03871 0.01315 -0.00022 0.00230 58 3PX 0.00129 -0.00003 0.00030 0.00000 0.00003 59 3PY 0.00045 0.00039 0.00015 0.00001 -0.00006 60 3PZ 0.00000 0.00002 0.00002 0.00038 0.00000 61 9 C 1S 0.00006 0.00008 0.00009 0.00001 0.00000 62 2S -0.00088 -0.00096 -0.00104 -0.00003 0.00000 63 2PX -0.00013 -0.00004 -0.00138 -0.00016 0.00000 64 2PY -0.00149 -0.00115 -0.00011 -0.00147 0.00001 65 2PZ -0.00195 0.00017 -0.00112 -0.00022 0.00001 66 3S -0.00226 -0.00376 -0.00341 0.00082 0.00012 67 3PX 0.00077 0.00004 -0.00240 0.00043 0.00003 68 3PY -0.00244 -0.00208 0.00028 -0.00229 0.00010 69 3PZ -0.00469 0.00089 -0.00181 -0.00010 0.00008 70 4XX -0.00011 -0.00002 -0.00013 -0.00010 0.00000 71 4YY -0.00003 0.00001 0.00004 0.00002 0.00000 72 4ZZ 0.00017 0.00009 0.00015 0.00006 0.00000 73 4XY -0.00004 0.00000 -0.00002 -0.00002 0.00000 74 4XZ -0.00001 0.00000 0.00003 0.00002 0.00000 75 4YZ 0.00008 0.00004 0.00006 0.00004 0.00000 76 10 H 1S -0.00038 0.00008 -0.00064 0.00001 0.00000 77 2S -0.00126 0.00021 -0.00044 -0.00017 -0.00001 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY -0.00002 0.00000 -0.00001 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00001 0.00000 0.00000 81 11 H 1S 0.00009 0.00001 0.00007 0.00011 0.00000 82 2S 0.00113 0.00030 0.00086 0.00081 -0.00001 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 12 H 1S -0.00038 -0.00042 0.00009 -0.00022 0.00000 87 2S -0.00126 0.00015 -0.00004 -0.00052 0.00005 88 3PX -0.00002 -0.00001 0.00000 -0.00001 0.00000 89 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 90 3PZ -0.00001 0.00001 -0.00001 0.00000 0.00000 91 13 C 1S 0.00006 0.00009 0.00007 0.00001 0.00000 92 2S -0.00088 -0.00108 -0.00083 -0.00011 0.00001 93 2PX -0.00013 -0.00012 -0.00126 -0.00029 0.00000 94 2PY -0.00136 -0.00102 0.00007 -0.00149 0.00001 95 2PZ -0.00207 0.00011 -0.00121 -0.00028 0.00001 96 3S -0.00226 -0.00426 -0.00267 0.00056 0.00015 97 3PX 0.00091 0.00003 -0.00212 0.00031 0.00004 98 3PY -0.00237 -0.00178 0.00034 -0.00244 0.00011 99 3PZ -0.00490 0.00086 -0.00205 -0.00020 0.00011 100 4XX -0.00012 -0.00003 -0.00013 -0.00013 0.00000 101 4YY -0.00002 0.00002 0.00004 0.00003 0.00000 102 4ZZ 0.00017 0.00010 0.00014 0.00008 0.00000 103 4XY -0.00003 -0.00001 -0.00001 -0.00002 0.00000 104 4XZ -0.00001 0.00000 0.00003 0.00002 0.00000 105 4YZ 0.00007 0.00004 0.00004 0.00004 0.00000 106 14 H 1S 0.00009 0.00001 0.00006 0.00011 0.00000 107 2S 0.00113 0.00033 0.00076 0.00088 -0.00001 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 15 H 1S -0.00038 0.00005 -0.00062 0.00002 0.00000 112 2S -0.00126 0.00025 -0.00046 -0.00019 0.00000 113 3PX 0.00000 0.00000 -0.00001 0.00000 0.00000 114 3PY -0.00002 0.00000 -0.00001 -0.00001 0.00000 115 3PZ 0.00000 0.00000 0.00001 0.00000 0.00000 116 16 H 1S -0.00038 -0.00038 0.00009 -0.00026 0.00000 117 2S -0.00126 0.00020 -0.00004 -0.00056 0.00005 118 3PX -0.00001 -0.00001 0.00000 -0.00001 0.00000 119 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 120 3PZ -0.00001 0.00001 -0.00001 0.00000 0.00000 121 17 N 1S 0.00086 0.00000 -0.00004 -0.00013 0.00000 122 2S -0.01291 0.00000 0.00050 0.00154 -0.00017 123 2PX 0.00000 -0.00209 0.00000 0.00000 0.00000 124 2PY 0.00232 0.00000 -0.00225 0.00516 -0.00021 125 2PZ 0.00722 0.00000 0.00516 0.00829 -0.00047 126 3S -0.04565 0.00000 0.00127 0.00395 -0.00132 127 3PX 0.00000 -0.00136 0.00000 0.00000 0.00000 128 3PY 0.00149 0.00000 -0.00491 0.00748 -0.00084 129 3PZ 0.00464 0.00000 0.00748 0.00335 -0.00209 130 4XX -0.00094 0.00000 -0.00029 -0.00045 0.00002 131 4YY 0.00001 0.00000 -0.00059 0.00068 0.00001 132 4ZZ 0.00274 0.00000 0.00150 -0.00028 -0.00005 133 4XY 0.00000 0.00029 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00071 0.00000 0.00000 0.00000 135 4YZ 0.00069 0.00000 0.00012 0.00021 -0.00001 41 42 43 44 45 41 4YY 0.00057 42 4ZZ 0.00005 0.00184 43 4XY 0.00000 0.00000 0.00120 44 4XZ 0.00000 0.00000 0.00000 0.00026 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00166 46 6 H 1S -0.00064 -0.00114 0.00330 -0.00001 0.00000 47 2S -0.00019 -0.00221 0.00061 0.00000 0.00000 48 3PX -0.00007 -0.00005 0.00003 0.00000 0.00000 49 3PY 0.00000 -0.00001 0.00004 0.00000 0.00000 50 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00006 51 7 H 1S 0.00023 0.00019 0.00002 0.00002 0.00349 52 2S 0.00057 0.00087 0.00000 0.00000 0.00065 53 3PX 0.00000 0.00000 -0.00007 0.00000 0.00000 54 3PY -0.00001 -0.00011 0.00000 0.00000 0.00005 55 3PZ -0.00002 0.00001 0.00000 0.00000 0.00005 56 8 H 1S -0.00096 -0.00117 0.00281 0.00001 0.00001 57 2S -0.00074 -0.00220 0.00052 0.00001 0.00000 58 3PX -0.00007 -0.00005 0.00003 0.00000 0.00000 59 3PY 0.00000 0.00000 0.00001 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00005 61 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00001 0.00000 0.00000 63 2PX 0.00002 -0.00001 0.00001 0.00001 0.00001 64 2PY 0.00001 -0.00001 0.00003 0.00002 0.00001 65 2PZ 0.00001 0.00000 0.00002 0.00000 0.00000 66 3S 0.00003 -0.00013 0.00008 0.00000 -0.00003 67 3PX 0.00005 -0.00010 0.00002 0.00001 0.00000 68 3PY 0.00008 -0.00016 0.00005 0.00004 0.00000 69 3PZ 0.00005 -0.00004 0.00005 0.00001 -0.00001 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S -0.00001 0.00002 0.00001 0.00000 -0.00002 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 82 2S -0.00001 0.00001 -0.00001 0.00000 0.00000 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 -0.00003 -0.00002 -0.00002 0.00000 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00001 0.00000 0.00000 93 2PX 0.00001 -0.00001 0.00002 0.00002 0.00001 94 2PY 0.00001 -0.00001 0.00002 0.00002 0.00001 95 2PZ 0.00001 0.00000 0.00002 0.00001 0.00000 96 3S 0.00000 -0.00014 0.00007 0.00001 -0.00003 97 3PX 0.00004 -0.00010 0.00002 0.00002 0.00000 98 3PY 0.00005 -0.00013 0.00004 0.00004 0.00000 99 3PZ 0.00004 -0.00005 0.00005 0.00001 -0.00001 100 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00001 -0.00001 0.00000 0.00000 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S -0.00002 0.00002 0.00001 0.00000 -0.00002 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 -0.00003 -0.00001 -0.00002 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 17 N 1S 0.00000 -0.00006 0.00000 0.00000 -0.00006 122 2S -0.00003 0.00180 0.00000 0.00000 0.00145 123 2PX 0.00000 0.00000 0.00039 0.00080 0.00000 124 2PY -0.00015 0.00235 0.00000 0.00000 0.00008 125 2PZ -0.00004 0.00108 0.00000 0.00000 0.00335 126 3S 0.00001 0.00434 0.00000 0.00000 0.00145 127 3PX 0.00000 0.00000 0.00039 0.00095 0.00000 128 3PY -0.00069 0.00267 0.00000 0.00000 -0.00007 129 3PZ 0.00011 0.00143 0.00000 0.00000 0.00103 130 4XX 0.00001 -0.00005 0.00000 0.00000 -0.00001 131 4YY 0.00000 -0.00007 0.00000 0.00000 -0.00001 132 4ZZ -0.00005 0.00006 0.00000 0.00000 -0.00008 133 4XY 0.00000 0.00000 -0.00002 -0.00003 0.00000 134 4XZ 0.00000 0.00000 -0.00004 0.00000 0.00000 135 4YZ -0.00001 -0.00006 0.00000 0.00000 0.00007 46 47 48 49 50 46 6 H 1S 0.21396 47 2S 0.09195 0.10131 48 3PX 0.00000 0.00000 0.00035 49 3PY 0.00000 0.00000 0.00000 0.00027 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00010 51 7 H 1S -0.00040 -0.00527 0.00000 0.00005 0.00003 52 2S -0.00527 -0.01263 -0.00006 0.00011 0.00012 53 3PX 0.00003 0.00013 0.00000 0.00000 0.00000 54 3PY 0.00005 0.00009 0.00000 0.00000 0.00000 55 3PZ 0.00000 -0.00005 0.00000 0.00000 0.00000 56 8 H 1S -0.00040 -0.00527 0.00009 0.00000 0.00000 57 2S -0.00527 -0.01263 0.00018 -0.00001 0.00000 58 3PX 0.00008 0.00016 0.00001 0.00000 0.00000 59 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00009 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00012 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00019 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00009 0.00000 0.00000 0.00000 66 3S 0.00009 0.00113 0.00000 0.00000 0.00000 67 3PX 0.00009 0.00064 0.00000 0.00000 0.00000 68 3PY 0.00009 0.00093 0.00000 0.00000 0.00000 69 3PZ 0.00001 0.00040 0.00000 0.00000 0.00000 70 4XX 0.00000 0.00001 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 -0.00001 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 -0.00001 0.00000 0.00000 0.00000 76 10 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 0.00000 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 82 2S 0.00000 -0.00018 0.00000 0.00000 0.00000 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 12 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 87 2S 0.00000 0.00000 0.00000 0.00000 0.00000 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 -0.00014 0.00000 0.00000 0.00000 93 2PX 0.00000 -0.00007 0.00000 0.00000 0.00000 94 2PY -0.00002 -0.00005 0.00000 0.00000 0.00000 95 2PZ 0.00000 -0.00008 0.00000 0.00000 0.00000 96 3S -0.00038 -0.00126 0.00000 -0.00002 0.00000 97 3PX 0.00002 -0.00013 0.00000 0.00000 0.00000 98 3PY -0.00060 -0.00050 0.00000 -0.00001 -0.00001 99 3PZ 0.00004 0.00022 0.00000 -0.00001 0.00000 100 4XX 0.00000 0.00002 0.00000 0.00000 0.00000 101 4YY 0.00000 -0.00002 0.00000 0.00000 0.00000 102 4ZZ 0.00000 -0.00001 0.00000 0.00000 0.00000 103 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00001 0.00000 0.00000 0.00000 0.00000 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 15 H 1S 0.00000 -0.00003 0.00000 0.00000 0.00000 112 2S -0.00003 -0.00032 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 16 H 1S 0.00000 0.00031 0.00000 0.00000 0.00000 117 2S 0.00031 0.00251 0.00000 0.00001 0.00001 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00001 0.00000 0.00000 0.00000 121 17 N 1S 0.00000 0.00006 0.00000 0.00000 0.00000 122 2S -0.00006 -0.00102 0.00000 0.00000 0.00000 123 2PX -0.00006 -0.00104 0.00000 0.00000 0.00000 124 2PY -0.00013 -0.00219 0.00000 0.00000 0.00000 125 2PZ -0.00010 -0.00153 0.00000 0.00001 0.00001 126 3S -0.00204 -0.00465 -0.00003 -0.00001 0.00004 127 3PX -0.00034 -0.00213 0.00000 0.00000 0.00000 128 3PY -0.00170 -0.00555 -0.00001 0.00002 0.00007 129 3PZ -0.00214 -0.00492 -0.00002 0.00004 0.00007 130 4XX 0.00000 0.00016 0.00000 0.00000 0.00000 131 4YY 0.00003 0.00023 0.00000 0.00000 0.00000 132 4ZZ -0.00001 -0.00030 0.00000 0.00000 0.00000 133 4XY 0.00004 0.00014 0.00000 0.00000 0.00000 134 4XZ 0.00003 0.00009 0.00000 0.00000 0.00000 135 4YZ 0.00005 0.00006 0.00000 0.00000 0.00000 51 52 53 54 55 51 7 H 1S 0.21396 52 2S 0.09194 0.10130 53 3PX 0.00000 0.00000 0.00013 54 3PY 0.00000 0.00000 0.00000 0.00025 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00034 56 8 H 1S -0.00040 -0.00527 0.00004 0.00004 0.00000 57 2S -0.00527 -0.01262 0.00016 0.00007 -0.00005 58 3PX 0.00001 -0.00005 0.00000 0.00000 0.00000 59 3PY 0.00005 0.00011 0.00000 0.00000 0.00000 60 3PZ 0.00003 0.00011 0.00000 0.00000 0.00000 61 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00014 0.00000 0.00000 0.00000 63 2PX -0.00001 -0.00010 0.00000 0.00000 0.00000 64 2PY 0.00000 -0.00015 0.00000 0.00000 0.00000 65 2PZ -0.00001 0.00006 0.00000 0.00000 0.00000 66 3S -0.00038 -0.00126 -0.00001 0.00000 -0.00002 67 3PX -0.00025 -0.00049 0.00000 0.00000 -0.00001 68 3PY 0.00008 -0.00010 0.00000 0.00000 0.00000 69 3PZ -0.00038 0.00019 0.00001 0.00001 -0.00001 70 4XX 0.00000 -0.00003 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00004 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 -0.00001 0.00000 0.00000 0.00000 75 4YZ 0.00000 -0.00002 0.00000 0.00000 0.00000 76 10 H 1S 0.00000 0.00031 0.00000 0.00000 0.00000 77 2S 0.00031 0.00251 0.00000 0.00001 0.00000 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00001 0.00000 0.00000 0.00000 81 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 82 2S 0.00001 0.00000 0.00000 0.00000 0.00000 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 12 H 1S 0.00000 -0.00003 0.00000 0.00000 0.00000 87 2S -0.00003 -0.00032 0.00000 0.00000 0.00000 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 -0.00014 0.00000 0.00000 0.00000 93 2PX -0.00001 -0.00012 0.00000 0.00000 0.00000 94 2PY 0.00000 -0.00012 0.00000 0.00000 0.00000 95 2PZ -0.00001 0.00005 0.00000 0.00000 0.00000 96 3S -0.00038 -0.00126 0.00000 0.00000 -0.00002 97 3PX -0.00021 -0.00049 0.00000 0.00000 -0.00001 98 3PY 0.00009 -0.00006 0.00000 0.00000 0.00000 99 3PZ -0.00042 0.00014 0.00001 0.00001 -0.00001 100 4XX 0.00000 -0.00003 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00004 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 -0.00002 0.00000 0.00000 0.00000 105 4YZ 0.00000 -0.00002 0.00000 0.00000 0.00000 106 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00001 0.00000 0.00000 0.00000 0.00000 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 15 H 1S 0.00000 0.00031 0.00000 0.00000 0.00000 112 2S 0.00031 0.00251 0.00000 0.00001 0.00001 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00001 0.00000 0.00000 0.00000 116 16 H 1S 0.00000 -0.00003 0.00000 0.00000 0.00000 117 2S -0.00003 -0.00032 0.00000 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 17 N 1S 0.00000 0.00006 0.00000 0.00000 0.00000 122 2S -0.00006 -0.00102 0.00000 0.00000 0.00000 123 2PX 0.00000 -0.00001 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 125 2PZ -0.00029 -0.00477 0.00000 0.00000 0.00002 126 3S -0.00204 -0.00465 0.00000 0.00000 0.00001 127 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 128 3PY -0.00001 0.00000 0.00000 -0.00003 0.00000 129 3PZ -0.00416 -0.01259 0.00000 0.00000 0.00020 130 4XX 0.00000 -0.00010 0.00000 0.00000 0.00000 131 4YY -0.00001 -0.00016 0.00000 0.00000 0.00000 132 4ZZ 0.00015 0.00063 0.00000 0.00000 0.00001 133 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 -0.00001 0.00000 0.00000 0.00000 56 57 58 59 60 56 8 H 1S 0.21396 57 2S 0.09194 0.10130 58 3PX 0.00000 0.00000 0.00038 59 3PY 0.00000 0.00000 0.00000 0.00024 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00010 61 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00014 0.00000 0.00000 0.00000 63 2PX 0.00000 -0.00005 0.00000 0.00000 0.00000 64 2PY -0.00002 -0.00009 0.00000 0.00000 0.00000 65 2PZ 0.00000 -0.00006 0.00000 0.00000 0.00000 66 3S -0.00038 -0.00126 0.00000 -0.00002 0.00000 67 3PX 0.00002 -0.00008 0.00000 0.00000 0.00000 68 3PY -0.00060 -0.00057 0.00000 -0.00001 -0.00001 69 3PZ 0.00004 0.00025 0.00000 0.00000 0.00000 70 4XX 0.00000 0.00002 0.00000 0.00000 0.00000 71 4YY 0.00000 -0.00003 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 H 1S 0.00000 -0.00003 0.00000 0.00000 0.00000 77 2S -0.00003 -0.00032 0.00000 0.00000 0.00000 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 82 2S 0.00001 0.00000 0.00000 0.00000 0.00000 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 12 H 1S 0.00000 0.00031 0.00000 0.00000 0.00000 87 2S 0.00031 0.00251 0.00000 0.00001 0.00001 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00009 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00014 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00016 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00010 0.00000 0.00000 0.00000 96 3S 0.00009 0.00113 0.00000 0.00000 0.00000 97 3PX 0.00010 0.00072 0.00000 0.00000 0.00000 98 3PY 0.00007 0.00078 0.00000 0.00000 0.00000 99 3PZ 0.00002 0.00047 0.00000 0.00000 0.00000 100 4XX 0.00000 0.00001 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 -0.00001 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 -0.00001 0.00000 0.00000 0.00000 106 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 -0.00018 0.00000 0.00000 0.00000 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 15 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 112 2S 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 16 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 117 2S 0.00000 0.00000 0.00000 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 17 N 1S 0.00000 0.00006 0.00000 0.00000 0.00000 122 2S -0.00006 -0.00102 0.00000 0.00000 0.00000 123 2PX -0.00006 -0.00116 0.00000 0.00000 0.00000 124 2PY -0.00011 -0.00189 0.00000 0.00000 0.00000 125 2PZ -0.00011 -0.00170 0.00000 0.00000 0.00001 126 3S -0.00204 -0.00466 -0.00003 0.00000 0.00004 127 3PX -0.00037 -0.00237 0.00000 0.00000 0.00000 128 3PY -0.00154 -0.00488 -0.00001 0.00002 0.00007 129 3PZ -0.00227 -0.00536 -0.00003 0.00005 0.00008 130 4XX 0.00000 0.00019 0.00000 0.00000 0.00000 131 4YY 0.00002 0.00014 0.00000 0.00000 0.00000 132 4ZZ -0.00001 -0.00027 0.00000 0.00000 0.00000 133 4XY 0.00004 0.00013 0.00000 0.00000 0.00000 134 4XZ 0.00004 0.00011 0.00000 0.00000 0.00000 135 4YZ 0.00004 0.00006 0.00000 0.00000 0.00000 61 62 63 64 65 61 9 C 1S 2.05256 62 2S -0.01294 0.31569 63 2PX 0.00000 0.00000 0.35322 64 2PY 0.00000 0.00000 0.00000 0.38673 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.43826 66 3S -0.03272 0.23333 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.07323 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 0.08948 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.11448 70 4XX -0.00111 -0.00580 0.00000 0.00000 0.00000 71 4YY -0.00111 -0.00567 0.00000 0.00000 0.00000 72 4ZZ -0.00111 -0.00548 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 H 1S -0.00191 0.03123 0.00068 0.04117 0.05867 77 2S -0.00100 0.01455 0.00038 0.02158 0.03096 78 3PX 0.00000 0.00002 0.00086 -0.00004 -0.00001 79 3PY -0.00011 0.00126 -0.00001 0.00003 0.00205 80 3PZ -0.00015 0.00180 0.00003 0.00178 0.00013 81 11 H 1S -0.00191 0.03123 0.00002 0.02297 0.07752 82 2S -0.00100 0.01456 0.00001 0.01201 0.04089 83 3PX 0.00000 0.00000 0.00087 0.00000 0.00000 84 3PY -0.00006 0.00070 0.00000 0.00007 0.00162 85 3PZ -0.00020 0.00238 0.00000 0.00137 0.00091 86 12 H 1S -0.00191 0.03123 0.06820 0.03157 0.00074 87 2S -0.00100 0.01455 0.03575 0.01678 0.00039 88 3PX -0.00017 0.00208 0.00117 0.00146 0.00004 89 3PY -0.00009 0.00098 0.00098 0.00000 0.00002 90 3PZ 0.00000 0.00002 0.00003 0.00002 0.00111 91 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 -0.00005 -0.00022 0.00000 0.00000 93 2PX 0.00000 -0.00021 -0.00092 -0.00001 0.00000 94 2PY 0.00000 0.00000 0.00000 -0.00001 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 96 3S 0.00006 -0.00088 -0.00365 0.00010 -0.00001 97 3PX 0.00017 -0.00195 -0.00487 -0.00006 -0.00001 98 3PY 0.00001 -0.00008 0.00003 0.00021 0.00000 99 3PZ 0.00000 0.00000 -0.00001 0.00000 -0.00077 100 4XX 0.00000 0.00002 0.00014 0.00000 0.00000 101 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 14 H 1S 0.00000 0.00000 -0.00002 0.00000 0.00000 107 2S 0.00000 -0.00014 -0.00032 0.00004 0.00009 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 15 H 1S 0.00000 0.00000 -0.00002 0.00000 0.00000 112 2S 0.00000 -0.00014 -0.00031 0.00006 0.00006 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00009 0.00039 0.00001 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 17 N 1S 0.00000 -0.00007 -0.00051 -0.00031 0.00000 122 2S -0.00003 0.00136 0.01091 0.00662 0.00002 123 2PX -0.00026 0.00963 0.02311 0.01997 0.00005 124 2PY -0.00016 0.00584 0.01997 0.00620 0.00003 125 2PZ 0.00000 0.00002 0.00005 0.00003 0.00008 126 3S 0.00019 -0.00332 0.02335 0.01416 0.00004 127 3PX -0.00144 0.01444 0.01304 0.02399 0.00006 128 3PY -0.00087 0.00876 0.02400 -0.00047 0.00004 129 3PZ 0.00000 0.00002 0.00006 0.00004 0.00263 130 4XX -0.00005 0.00099 -0.00094 0.00212 0.00001 131 4YY -0.00001 0.00018 0.00094 -0.00057 0.00000 132 4ZZ 0.00000 -0.00029 -0.00031 -0.00031 0.00000 133 4XY -0.00010 0.00156 0.00151 0.00012 0.00000 134 4XZ 0.00000 0.00000 0.00001 0.00000 0.00087 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00071 66 67 68 69 70 66 3S 0.29838 67 3PX 0.00000 0.05191 68 3PY 0.00000 0.00000 0.06826 69 3PZ 0.00000 0.00000 0.00000 0.09342 70 4XX -0.00575 0.00000 0.00000 0.00000 0.00161 71 4YY -0.00449 0.00000 0.00000 0.00000 0.00009 72 4ZZ -0.00255 0.00000 0.00000 0.00000 -0.00023 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 H 1S 0.04381 0.00081 0.02355 0.03781 -0.00113 77 2S 0.02312 0.00064 0.01970 0.03131 -0.00216 78 3PX 0.00002 0.00044 -0.00001 0.00000 0.00000 79 3PY 0.00068 0.00000 -0.00001 0.00047 -0.00001 80 3PZ 0.00104 0.00001 0.00036 -0.00003 -0.00004 81 11 H 1S 0.04381 0.00004 0.01258 0.04955 -0.00114 82 2S 0.02312 0.00003 0.01056 0.04105 -0.00220 83 3PX 0.00000 0.00045 0.00000 0.00000 0.00000 84 3PY 0.00037 0.00000 0.00016 0.00037 0.00000 85 3PZ 0.00137 0.00000 0.00027 -0.00002 -0.00005 86 12 H 1S 0.04381 0.03903 0.02264 0.00049 0.00128 87 2S 0.02312 0.03264 0.01860 0.00041 0.00184 88 3PX 0.00113 -0.00007 0.00034 0.00001 0.00002 89 3PY 0.00060 0.00015 0.00008 0.00000 -0.00009 90 3PZ 0.00001 0.00001 0.00000 0.00070 0.00000 91 13 C 1S 0.00006 0.00018 -0.00001 0.00000 0.00000 92 2S -0.00088 -0.00209 0.00007 -0.00001 0.00002 93 2PX -0.00345 -0.00487 -0.00005 -0.00001 0.00016 94 2PY -0.00011 0.00003 0.00020 0.00000 0.00000 95 2PZ 0.00000 -0.00001 0.00000 -0.00077 0.00000 96 3S -0.00226 -0.00665 0.00032 -0.00003 0.00011 97 3PX -0.00602 -0.00564 -0.00007 -0.00002 0.00048 98 3PY -0.00035 0.00005 0.00125 0.00000 0.00000 99 3PZ 0.00002 -0.00002 0.00000 -0.00261 0.00000 100 4XX 0.00005 0.00037 0.00001 0.00000 0.00001 101 4YY 0.00003 -0.00010 0.00000 0.00000 0.00000 102 4ZZ -0.00003 -0.00002 0.00000 0.00000 0.00000 103 4XY 0.00002 0.00003 -0.00002 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 14 H 1S -0.00038 -0.00030 0.00001 -0.00025 0.00000 107 2S -0.00126 -0.00047 0.00015 -0.00008 -0.00005 108 3PX -0.00001 -0.00002 0.00000 0.00001 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ -0.00001 -0.00001 0.00000 0.00000 0.00000 111 15 H 1S -0.00038 -0.00036 -0.00001 -0.00018 0.00000 112 2S -0.00126 -0.00051 0.00020 -0.00010 -0.00005 113 3PX -0.00001 -0.00002 0.00001 0.00001 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 16 H 1S 0.00009 0.00016 0.00002 0.00000 0.00000 117 2S 0.00113 0.00191 0.00006 0.00000 -0.00002 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 17 N 1S 0.00086 -0.00011 -0.00007 0.00000 -0.00003 122 2S -0.01291 0.00127 0.00077 0.00000 0.00112 123 2PX 0.00593 0.00410 0.00657 0.00002 -0.00012 124 2PY 0.00360 0.00657 -0.00092 0.00001 0.00233 125 2PZ 0.00001 0.00002 0.00001 -0.00210 0.00001 126 3S -0.04565 0.00325 0.00197 0.00001 0.00300 127 3PX 0.00382 -0.00088 0.00951 0.00002 0.00003 128 3PY 0.00232 0.00952 -0.00481 0.00001 0.00292 129 3PZ 0.00001 0.00002 0.00001 -0.00138 0.00001 130 4XX 0.00193 -0.00074 0.00177 0.00001 0.00006 131 4YY 0.00063 0.00125 -0.00079 0.00000 -0.00009 132 4ZZ -0.00094 -0.00034 -0.00039 0.00000 -0.00004 133 4XY 0.00088 0.00013 0.00000 0.00000 -0.00007 134 4XZ 0.00000 0.00000 0.00000 0.00057 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00043 0.00000 71 72 73 74 75 71 4YY 0.00063 72 4ZZ 0.00004 0.00137 73 4XY 0.00000 0.00000 0.00179 74 4XZ 0.00000 0.00000 0.00000 0.00025 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00120 76 10 H 1S -0.00047 0.00087 0.00004 0.00007 0.00339 77 2S 0.00008 0.00131 0.00001 0.00001 0.00063 78 3PX 0.00000 0.00000 -0.00006 0.00001 0.00000 79 3PY 0.00000 -0.00008 0.00000 0.00000 0.00005 80 3PZ -0.00007 0.00002 0.00000 0.00000 0.00003 81 11 H 1S -0.00110 0.00254 0.00000 0.00000 0.00247 82 2S -0.00101 0.00263 0.00000 0.00000 0.00047 83 3PX 0.00000 0.00000 -0.00005 -0.00001 0.00000 84 3PY 0.00000 -0.00004 0.00000 0.00000 -0.00001 85 3PZ -0.00007 0.00003 0.00000 0.00000 0.00003 86 12 H 1S -0.00049 -0.00118 0.00306 0.00007 0.00004 87 2S -0.00034 -0.00219 0.00056 0.00001 0.00001 88 3PX -0.00004 -0.00005 0.00006 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00001 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 -0.00002 -0.00005 91 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2PX -0.00001 0.00000 -0.00001 0.00000 0.00000 94 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00000 -0.00003 -0.00002 0.00000 0.00000 97 3PX -0.00016 -0.00002 -0.00003 0.00000 0.00000 98 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 100 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00001 0.00002 0.00000 -0.00001 0.00000 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00002 0.00001 0.00001 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00000 0.00001 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 17 N 1S -0.00001 0.00000 -0.00008 0.00000 0.00000 122 2S 0.00025 -0.00017 0.00184 0.00000 0.00000 123 2PX 0.00081 -0.00037 0.00310 0.00001 0.00001 124 2PY -0.00038 -0.00031 0.00089 0.00001 0.00000 125 2PZ 0.00000 0.00000 0.00001 0.00062 0.00055 126 3S 0.00094 -0.00132 0.00185 0.00000 0.00000 127 3PX 0.00148 -0.00167 0.00080 0.00000 0.00000 128 3PY -0.00080 -0.00124 0.00002 0.00000 0.00000 129 3PZ 0.00001 0.00000 0.00000 0.00075 0.00058 130 4XX -0.00006 -0.00004 -0.00008 0.00000 0.00000 131 4YY -0.00001 0.00001 0.00000 0.00000 0.00000 132 4ZZ 0.00001 0.00002 -0.00002 0.00000 0.00000 133 4XY -0.00001 -0.00002 0.00012 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00001 -0.00003 135 4YZ 0.00000 0.00000 0.00000 -0.00002 -0.00004 76 77 78 79 80 76 10 H 1S 0.21396 77 2S 0.09194 0.10129 78 3PX 0.00000 0.00000 0.00010 79 3PY 0.00000 0.00000 0.00000 0.00029 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00033 81 11 H 1S -0.00040 -0.00527 0.00000 0.00000 0.00009 82 2S -0.00527 -0.01262 0.00000 -0.00003 0.00020 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00001 0.00003 0.00000 0.00000 0.00000 85 3PZ 0.00008 0.00014 0.00000 0.00000 0.00001 86 12 H 1S -0.00040 -0.00527 0.00005 0.00004 0.00000 87 2S -0.00527 -0.01263 0.00016 0.00007 -0.00006 88 3PX 0.00001 -0.00005 0.00000 0.00000 0.00000 89 3PY 0.00005 0.00011 0.00000 0.00000 0.00000 90 3PZ 0.00003 0.00011 0.00000 0.00000 0.00000 91 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 -0.00014 0.00000 0.00000 0.00000 93 2PX -0.00002 -0.00033 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00008 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00006 0.00000 0.00000 0.00000 96 3S -0.00038 -0.00125 -0.00001 0.00000 -0.00001 97 3PX -0.00030 -0.00054 -0.00002 0.00000 0.00000 98 3PY -0.00003 0.00026 0.00001 0.00000 0.00000 99 3PZ -0.00022 -0.00013 0.00001 0.00000 0.00000 100 4XX 0.00000 -0.00005 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00003 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 -0.00001 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00001 0.00000 0.00000 0.00000 106 14 H 1S 0.00000 -0.00003 0.00000 0.00000 0.00000 107 2S -0.00003 -0.00032 0.00000 0.00000 0.00000 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 15 H 1S 0.00000 0.00031 0.00000 0.00000 0.00000 112 2S 0.00031 0.00251 0.00002 0.00000 0.00000 113 3PX 0.00000 0.00002 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00001 0.00000 0.00000 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 17 N 1S 0.00000 0.00006 0.00000 0.00000 0.00000 122 2S -0.00006 -0.00102 0.00000 0.00000 0.00000 123 2PX -0.00007 -0.00102 0.00000 0.00001 0.00000 124 2PY -0.00017 -0.00289 0.00001 0.00001 0.00000 125 2PZ -0.00005 -0.00086 0.00000 0.00000 0.00000 126 3S -0.00204 -0.00466 0.00004 0.00000 -0.00002 127 3PX -0.00158 -0.00344 0.00003 0.00005 -0.00002 128 3PY -0.00236 -0.00744 0.00008 0.00005 -0.00002 129 3PZ -0.00024 -0.00172 0.00000 0.00000 0.00000 130 4XX -0.00001 -0.00030 0.00000 0.00000 0.00000 131 4YY 0.00005 0.00032 0.00000 0.00000 0.00000 132 4ZZ 0.00000 0.00011 0.00000 0.00000 0.00000 133 4XY 0.00004 0.00002 0.00000 0.00000 0.00000 134 4XZ 0.00002 0.00005 0.00000 0.00000 0.00000 135 4YZ 0.00004 0.00015 0.00000 0.00000 0.00000 81 82 83 84 85 81 11 H 1S 0.21396 82 2S 0.09194 0.10129 83 3PX 0.00000 0.00000 0.00010 84 3PY 0.00000 0.00000 0.00000 0.00022 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00040 86 12 H 1S -0.00040 -0.00527 0.00004 0.00004 0.00001 87 2S -0.00527 -0.01262 0.00015 0.00008 -0.00005 88 3PX 0.00000 -0.00006 0.00000 0.00000 0.00000 89 3PY 0.00003 0.00006 0.00000 0.00000 0.00000 90 3PZ 0.00005 0.00017 0.00000 0.00000 0.00000 91 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 -0.00014 0.00000 0.00000 0.00000 93 2PX -0.00002 -0.00033 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00005 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00008 0.00000 0.00000 0.00000 96 3S -0.00038 -0.00126 -0.00001 0.00000 -0.00001 97 3PX -0.00035 -0.00057 -0.00002 0.00000 -0.00001 98 3PY 0.00001 0.00022 0.00000 0.00000 0.00000 99 3PZ -0.00021 -0.00005 0.00001 0.00000 0.00000 100 4XX 0.00000 -0.00005 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00002 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00002 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00001 0.00000 0.00000 0.00000 106 14 H 1S 0.00000 0.00031 0.00000 0.00000 0.00000 107 2S 0.00031 0.00251 0.00002 0.00000 0.00000 108 3PX 0.00000 0.00002 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 15 H 1S 0.00000 -0.00003 0.00000 0.00000 0.00000 112 2S -0.00003 -0.00032 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00001 0.00000 0.00000 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 17 N 1S 0.00000 0.00006 0.00000 0.00000 0.00000 122 2S -0.00006 -0.00102 0.00000 0.00000 0.00000 123 2PX -0.00008 -0.00118 0.00001 0.00001 0.00000 124 2PY -0.00014 -0.00222 0.00001 0.00000 0.00000 125 2PZ -0.00008 -0.00136 0.00000 0.00000 0.00000 126 3S -0.00204 -0.00465 0.00003 0.00001 -0.00003 127 3PX -0.00171 -0.00386 0.00004 0.00006 -0.00002 128 3PY -0.00199 -0.00593 0.00008 0.00004 -0.00002 129 3PZ -0.00048 -0.00281 0.00000 0.00000 0.00000 130 4XX -0.00001 -0.00027 0.00000 0.00000 0.00000 131 4YY 0.00002 0.00012 0.00000 0.00000 0.00000 132 4ZZ 0.00001 0.00024 0.00000 0.00000 0.00000 133 4XY 0.00003 0.00001 0.00000 0.00000 0.00000 134 4XZ 0.00003 0.00008 0.00000 0.00000 0.00000 135 4YZ 0.00005 0.00018 0.00000 0.00000 0.00000 86 87 88 89 90 86 12 H 1S 0.21396 87 2S 0.09194 0.10129 88 3PX 0.00000 0.00000 0.00040 89 3PY 0.00000 0.00000 0.00000 0.00019 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00013 91 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00009 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00040 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00009 0.00113 0.00000 0.00000 0.00000 97 3PX 0.00017 0.00196 0.00000 0.00000 0.00000 98 3PY 0.00001 0.00001 0.00000 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 14 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 107 2S 0.00000 0.00000 0.00000 0.00000 0.00000 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 15 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 112 2S 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 -0.00018 0.00000 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 17 N 1S 0.00000 0.00006 0.00000 0.00000 0.00000 122 2S -0.00006 -0.00102 0.00000 0.00000 0.00000 123 2PX -0.00029 -0.00477 0.00002 0.00000 0.00000 124 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 3S -0.00204 -0.00466 0.00000 0.00001 0.00000 127 3PX -0.00389 -0.01230 0.00015 0.00004 0.00000 128 3PY -0.00029 -0.00030 0.00002 -0.00003 0.00000 129 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 130 4XX 0.00016 0.00078 0.00001 0.00000 0.00000 131 4YY -0.00001 -0.00025 0.00000 0.00000 0.00000 132 4ZZ 0.00000 -0.00010 0.00000 0.00000 0.00000 133 4XY -0.00001 -0.00006 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 92 93 94 95 91 13 C 1S 2.05256 92 2S -0.01294 0.31570 93 2PX 0.00000 0.00000 0.34137 94 2PY 0.00000 0.00000 0.00000 0.39942 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.43743 96 3S -0.03272 0.23332 0.00000 0.00000 0.00000 97 3PX 0.00000 0.00000 0.06748 0.00000 0.00000 98 3PY 0.00000 0.00000 0.00000 0.09563 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.11406 100 4XX -0.00111 -0.00585 0.00000 0.00000 0.00000 101 4YY -0.00111 -0.00563 0.00000 0.00000 0.00000 102 4ZZ -0.00111 -0.00548 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 14 H 1S -0.00191 0.03124 0.00007 0.02324 0.07720 107 2S -0.00100 0.01456 0.00004 0.01217 0.04071 108 3PX 0.00000 0.00000 0.00083 -0.00001 -0.00001 109 3PY -0.00006 0.00071 0.00000 0.00008 0.00161 110 3PZ -0.00020 0.00237 0.00000 0.00140 0.00092 111 15 H 1S -0.00191 0.03123 0.00004 0.04153 0.05894 112 2S -0.00100 0.01455 0.00001 0.02179 0.03113 113 3PX 0.00000 0.00000 0.00081 0.00005 0.00003 114 3PY -0.00011 0.00127 0.00003 0.00001 0.00202 115 3PZ -0.00016 0.00181 0.00000 0.00176 0.00013 116 16 H 1S -0.00191 0.03123 0.05931 0.04109 0.00012 117 2S -0.00100 0.01455 0.03105 0.02180 0.00006 118 3PX -0.00015 0.00181 0.00075 0.00175 0.00000 119 3PY -0.00011 0.00127 0.00124 -0.00007 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00114 121 17 N 1S 0.00000 -0.00007 -0.00058 -0.00023 -0.00001 122 2S -0.00003 0.00136 0.01243 0.00499 0.00012 123 2PX -0.00029 0.01098 0.03153 0.01716 0.00043 124 2PY -0.00012 0.00441 0.01716 0.00246 0.00017 125 2PZ 0.00000 0.00011 0.00043 0.00017 -0.00001 126 3S 0.00019 -0.00332 0.02660 0.01069 0.00027 127 3PX -0.00164 0.01646 0.02076 0.02062 0.00051 128 3PY -0.00066 0.00661 0.02062 -0.00240 0.00021 129 3PZ -0.00002 0.00016 0.00051 0.00021 0.00234 130 4XX -0.00006 0.00138 -0.00071 0.00208 0.00005 131 4YY 0.00000 -0.00002 0.00043 -0.00033 0.00001 132 4ZZ 0.00000 -0.00029 -0.00036 -0.00025 0.00001 133 4XY -0.00008 0.00134 0.00172 -0.00012 0.00004 134 4XZ 0.00000 0.00003 0.00004 0.00004 0.00095 135 4YZ 0.00000 0.00001 0.00004 0.00000 0.00053 96 97 98 99 100 96 3S 0.29834 97 3PX 0.00000 0.04611 98 3PY 0.00000 0.00000 0.07444 99 3PZ 0.00000 0.00000 0.00000 0.09299 100 4XX -0.00619 0.00000 0.00000 0.00000 0.00174 101 4YY -0.00401 0.00000 0.00000 0.00000 0.00007 102 4ZZ -0.00258 0.00000 0.00000 0.00000 -0.00025 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 14 H 1S 0.04380 0.00012 0.01304 0.04901 -0.00114 107 2S 0.02312 0.00010 0.01092 0.04063 -0.00220 108 3PX 0.00000 0.00041 0.00000 0.00000 0.00000 109 3PY 0.00038 0.00000 0.00019 0.00036 0.00000 110 3PZ 0.00136 0.00000 0.00028 -0.00002 -0.00005 111 15 H 1S 0.04381 -0.00026 0.02415 0.03828 -0.00116 112 2S 0.02313 -0.00020 0.02017 0.03167 -0.00221 113 3PX 0.00000 0.00041 0.00001 0.00001 0.00000 114 3PY 0.00069 0.00001 0.00000 0.00046 -0.00001 115 3PZ 0.00105 0.00000 0.00036 -0.00003 -0.00005 116 16 H 1S 0.04381 0.03333 0.02874 0.00009 0.00056 117 2S 0.02312 0.02791 0.02365 0.00008 0.00122 118 3PX 0.00097 -0.00010 0.00040 0.00000 0.00001 119 3PY 0.00077 0.00019 0.00002 0.00000 -0.00011 120 3PZ 0.00000 0.00000 0.00000 0.00071 0.00000 121 17 N 1S 0.00086 -0.00012 -0.00005 0.00000 -0.00005 122 2S -0.01291 0.00144 0.00058 0.00001 0.00154 123 2PX 0.00676 0.00668 0.00565 0.00014 0.00054 124 2PY 0.00272 0.00565 -0.00195 0.00006 0.00237 125 2PZ 0.00007 0.00014 0.00006 -0.00214 0.00006 126 3S -0.04565 0.00370 0.00149 0.00004 0.00385 127 3PX 0.00436 0.00167 0.00818 0.00020 0.00084 128 3PY 0.00175 0.00818 -0.00503 0.00008 0.00278 129 3PZ 0.00004 0.00020 0.00008 -0.00152 0.00007 130 4XX 0.00244 -0.00048 0.00160 0.00004 0.00006 131 4YY 0.00019 0.00087 -0.00067 0.00001 -0.00007 132 4ZZ -0.00092 -0.00038 -0.00031 -0.00002 -0.00005 133 4XY 0.00075 0.00019 0.00006 0.00001 -0.00007 134 4XZ 0.00002 0.00000 0.00001 0.00064 0.00000 135 4YZ 0.00001 0.00001 0.00000 0.00032 0.00000 101 102 103 104 105 101 4YY 0.00058 102 4ZZ 0.00006 0.00136 103 4XY 0.00000 0.00000 0.00172 104 4XZ 0.00000 0.00000 0.00000 0.00027 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00119 106 14 H 1S -0.00108 0.00247 0.00000 0.00001 0.00251 107 2S -0.00099 0.00260 0.00000 0.00000 0.00047 108 3PX 0.00000 0.00000 -0.00005 -0.00001 0.00000 109 3PY 0.00000 -0.00005 0.00000 0.00000 -0.00001 110 3PZ -0.00007 0.00003 0.00000 0.00000 0.00003 111 15 H 1S -0.00043 0.00092 0.00000 -0.00001 0.00345 112 2S 0.00011 0.00134 0.00000 0.00000 0.00064 113 3PX 0.00000 0.00000 -0.00006 0.00001 0.00000 114 3PY 0.00000 -0.00008 0.00000 0.00000 0.00005 115 3PZ -0.00007 0.00002 0.00000 0.00000 0.00003 116 16 H 1S -0.00005 -0.00118 0.00343 0.00001 0.00001 117 2S 0.00025 -0.00222 0.00063 0.00000 0.00000 118 3PX -0.00003 -0.00005 0.00005 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00004 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 -0.00001 -0.00006 121 17 N 1S 0.00000 0.00000 -0.00007 0.00000 0.00000 122 2S 0.00004 -0.00018 0.00158 0.00004 0.00002 123 2PX 0.00020 -0.00044 0.00331 0.00008 0.00005 124 2PY -0.00023 -0.00025 0.00026 0.00005 0.00001 125 2PZ 0.00001 0.00001 0.00005 0.00067 0.00040 126 3S 0.00028 -0.00129 0.00159 0.00004 0.00002 127 3PX 0.00056 -0.00188 0.00097 0.00002 0.00003 128 3PY -0.00076 -0.00094 -0.00009 0.00003 0.00000 129 3PZ 0.00001 -0.00003 0.00003 0.00083 0.00043 130 4XX -0.00005 -0.00005 -0.00008 0.00000 0.00000 131 4YY 0.00000 0.00001 -0.00001 0.00000 0.00000 132 4ZZ 0.00001 0.00002 -0.00002 0.00000 0.00000 133 4XY -0.00001 -0.00001 0.00009 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00001 -0.00004 135 4YZ 0.00000 0.00000 0.00000 -0.00002 -0.00002 106 107 108 109 110 106 14 H 1S 0.21397 107 2S 0.09195 0.10130 108 3PX 0.00000 0.00000 0.00010 109 3PY 0.00000 0.00000 0.00000 0.00022 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00040 111 15 H 1S -0.00040 -0.00527 0.00000 0.00001 0.00008 112 2S -0.00527 -0.01263 0.00000 0.00003 0.00014 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 -0.00003 0.00000 0.00000 0.00000 115 3PZ 0.00009 0.00020 0.00000 0.00000 0.00001 116 16 H 1S -0.00040 -0.00527 0.00004 0.00004 0.00001 117 2S -0.00527 -0.01263 0.00013 0.00010 -0.00006 118 3PX 0.00000 -0.00005 0.00000 0.00000 0.00000 119 3PY 0.00004 0.00006 0.00000 0.00000 0.00000 120 3PZ 0.00005 0.00017 0.00000 0.00000 0.00000 121 17 N 1S 0.00000 0.00006 0.00000 0.00000 0.00000 122 2S -0.00006 -0.00102 0.00000 0.00000 0.00000 123 2PX -0.00009 -0.00132 0.00001 0.00000 0.00000 124 2PY -0.00012 -0.00190 0.00000 0.00000 0.00000 125 2PZ -0.00009 -0.00154 0.00000 0.00000 0.00000 126 3S -0.00204 -0.00465 0.00004 0.00000 -0.00003 127 3PX -0.00193 -0.00434 0.00005 0.00005 -0.00002 128 3PY -0.00163 -0.00499 0.00007 0.00002 -0.00001 129 3PZ -0.00062 -0.00327 0.00001 0.00001 0.00000 130 4XX -0.00001 -0.00030 0.00000 0.00000 0.00000 131 4YY 0.00002 0.00011 0.00000 0.00000 0.00000 132 4ZZ 0.00001 0.00027 0.00000 0.00000 0.00000 133 4XY 0.00003 0.00002 0.00000 0.00000 0.00000 134 4XZ 0.00004 0.00010 0.00000 0.00000 0.00000 135 4YZ 0.00005 0.00016 0.00000 0.00000 0.00000 111 112 113 114 115 111 15 H 1S 0.21396 112 2S 0.09195 0.10131 113 3PX 0.00000 0.00000 0.00010 114 3PY 0.00000 0.00000 0.00000 0.00029 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00033 116 16 H 1S -0.00040 -0.00527 0.00003 0.00005 0.00000 117 2S -0.00527 -0.01263 0.00013 0.00010 -0.00005 118 3PX 0.00000 -0.00006 0.00000 0.00000 0.00000 119 3PY 0.00005 0.00011 0.00000 0.00000 0.00000 120 3PZ 0.00003 0.00012 0.00000 0.00000 0.00000 121 17 N 1S 0.00000 0.00006 0.00000 0.00000 0.00000 122 2S -0.00006 -0.00102 0.00000 0.00000 0.00000 123 2PX -0.00010 -0.00152 0.00001 0.00001 0.00000 124 2PY -0.00015 -0.00252 0.00001 0.00000 0.00000 125 2PZ -0.00004 -0.00073 0.00000 0.00000 0.00000 126 3S -0.00204 -0.00466 0.00004 -0.00001 -0.00002 127 3PX -0.00207 -0.00482 0.00006 0.00005 -0.00002 128 3PY -0.00196 -0.00639 0.00008 0.00003 -0.00001 129 3PZ -0.00015 -0.00139 -0.00001 0.00000 0.00000 130 4XX -0.00001 -0.00027 0.00000 0.00000 0.00000 131 4YY 0.00004 0.00029 0.00000 0.00000 0.00000 132 4ZZ 0.00000 0.00009 0.00000 0.00000 0.00000 133 4XY 0.00005 0.00007 0.00000 0.00000 0.00000 134 4XZ 0.00003 0.00007 0.00000 0.00000 0.00000 135 4YZ 0.00003 0.00012 0.00000 0.00000 0.00000 116 117 118 119 120 116 16 H 1S 0.21396 117 2S 0.09195 0.10130 118 3PX 0.00000 0.00000 0.00036 119 3PY 0.00000 0.00000 0.00000 0.00023 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00013 121 17 N 1S 0.00000 0.00006 0.00000 0.00000 0.00000 122 2S -0.00006 -0.00102 0.00000 0.00000 0.00000 123 2PX -0.00029 -0.00479 0.00002 0.00000 0.00000 124 2PY 0.00000 0.00003 0.00000 0.00000 0.00000 125 2PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 126 3S -0.00204 -0.00466 0.00000 0.00001 0.00000 127 3PX -0.00408 -0.01254 0.00018 0.00001 0.00000 128 3PY -0.00009 -0.00004 0.00001 -0.00003 0.00000 129 3PZ -0.00001 -0.00002 0.00000 0.00000 0.00000 130 4XX 0.00015 0.00069 0.00001 0.00000 0.00000 131 4YY -0.00001 -0.00019 0.00000 0.00000 0.00000 132 4ZZ 0.00000 -0.00011 0.00000 0.00000 0.00000 133 4XY 0.00000 -0.00003 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 122 123 124 125 121 17 N 1S 2.05980 122 2S -0.02646 0.40082 123 2PX 0.00000 0.00000 0.53113 124 2PY 0.00000 0.00000 0.00000 0.53113 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.53114 126 3S -0.03895 0.38778 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 0.15963 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 0.15963 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.15964 130 4XX -0.00068 -0.00459 0.00000 0.00000 0.00000 131 4YY -0.00068 -0.00460 0.00000 0.00000 0.00000 132 4ZZ -0.00068 -0.00460 0.00000 0.00000 0.00000 133 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 127 128 129 130 126 3S 0.64195 127 3PX 0.00000 0.18055 128 3PY 0.00000 0.00000 0.18056 129 3PZ 0.00000 0.00000 0.00000 0.18056 130 4XX -0.00592 0.00000 0.00000 0.00000 0.00151 131 4YY -0.00592 0.00000 0.00000 0.00000 -0.00007 132 4ZZ -0.00592 0.00000 0.00000 0.00000 -0.00018 133 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 132 133 134 135 131 4YY 0.00119 132 4ZZ -0.00007 0.00152 133 4XY 0.00000 0.00000 0.00136 134 4XZ 0.00000 0.00000 0.00000 0.00092 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00135 Gross orbital populations: 1 1 1 C 1S 1.99207 2 2S 0.69482 3 2PX 0.76548 4 2PY 0.67744 5 2PZ 0.64821 6 3S 0.60767 7 3PX 0.34997 8 3PY 0.24726 9 3PZ 0.21315 10 4XX -0.00848 11 4YY -0.01134 12 4ZZ -0.00616 13 4XY 0.01015 14 4XZ 0.00181 15 4YZ 0.01363 16 2 H 1S 0.52584 17 2S 0.28066 18 3PX 0.00628 19 3PY 0.00386 20 3PZ 0.00172 21 3 H 1S 0.52584 22 2S 0.28066 23 3PX 0.00229 24 3PY 0.00287 25 3PZ 0.00670 26 4 H 1S 0.52584 27 2S 0.28065 28 3PX 0.00570 29 3PY 0.00444 30 3PZ 0.00173 31 5 C 1S 1.99207 32 2S 0.69483 33 2PX 0.76616 34 2PY 0.71563 35 2PZ 0.60934 36 3S 0.60763 37 3PX 0.35074 38 3PY 0.29181 39 3PZ 0.16779 40 4XX -0.00848 41 4YY -0.01217 42 4ZZ -0.00470 43 4XY 0.00974 44 4XZ 0.00217 45 4YZ 0.01304 46 6 H 1S 0.52585 47 2S 0.28067 48 3PX 0.00575 49 3PY 0.00450 50 3PZ 0.00161 51 7 H 1S 0.52585 52 2S 0.28066 53 3PX 0.00231 54 3PY 0.00407 55 3PZ 0.00548 56 8 H 1S 0.52584 57 2S 0.28066 58 3PX 0.00623 59 3PY 0.00394 60 3PZ 0.00170 61 9 C 1S 1.99207 62 2S 0.69481 63 2PX 0.63723 64 2PY 0.68795 65 2PZ 0.76596 66 3S 0.60767 67 3PX 0.20035 68 3PY 0.25950 69 3PZ 0.35054 70 4XX -0.00586 71 4YY -0.01160 72 4ZZ -0.00840 73 4XY 0.01369 74 4XZ 0.00190 75 4YZ 0.00988 76 10 H 1S 0.52584 77 2S 0.28065 78 3PX 0.00167 79 3PY 0.00477 80 3PZ 0.00543 81 11 H 1S 0.52584 82 2S 0.28065 83 3PX 0.00170 84 3PY 0.00363 85 3PZ 0.00653 86 12 H 1S 0.52584 87 2S 0.28065 88 3PX 0.00639 89 3PY 0.00315 90 3PZ 0.00233 91 13 C 1S 1.99207 92 2S 0.69482 93 2PX 0.61928 94 2PY 0.70715 95 2PZ 0.76469 96 3S 0.60763 97 3PX 0.17939 98 3PY 0.28191 99 3PZ 0.34904 100 4XX -0.00519 101 4YY -0.01201 102 4ZZ -0.00840 103 4XY 0.01335 104 4XZ 0.00214 105 4YZ 0.00971 106 14 H 1S 0.52585 107 2S 0.28067 108 3PX 0.00161 109 3PY 0.00368 110 3PZ 0.00657 111 15 H 1S 0.52584 112 2S 0.28066 113 3PX 0.00169 114 3PY 0.00480 115 3PZ 0.00538 116 16 H 1S 0.52584 117 2S 0.28066 118 3PX 0.00583 119 3PY 0.00375 120 3PZ 0.00229 121 17 N 1S 1.99176 122 2S 0.77961 123 2PX 0.82472 124 2PY 0.82472 125 2PZ 0.82473 126 3S 0.88670 127 3PX 0.41424 128 3PY 0.41426 129 3PZ 0.41427 130 4XX -0.00284 131 4YY -0.00497 132 4ZZ -0.00281 133 4XY 0.01236 134 4XZ 0.00803 135 4YZ 0.01229 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.928598 0.390158 0.390152 0.390149 -0.045919 -0.002992 2 H 0.390158 0.499866 -0.023040 -0.023042 -0.002992 -0.000389 3 H 0.390152 -0.023040 0.499860 -0.023041 0.003864 0.000010 4 H 0.390149 -0.023042 -0.023041 0.499866 -0.002989 0.003155 5 C -0.045919 -0.002992 0.003864 -0.002989 4.928537 0.390153 6 H -0.002992 -0.000389 0.000010 0.003155 0.390153 0.499893 7 H 0.003864 0.000010 -0.000193 0.000011 0.390155 -0.023042 8 H -0.002988 0.003155 0.000011 -0.000390 0.390162 -0.023047 9 C -0.045955 -0.002991 -0.002988 0.003864 -0.045919 0.003864 10 H 0.003864 0.000010 0.000010 -0.000192 -0.002990 0.000011 11 H -0.002988 -0.000389 0.003155 0.000010 0.003863 -0.000193 12 H -0.002991 0.003159 -0.000389 0.000010 -0.002988 0.000010 13 C -0.045905 0.003863 -0.002989 -0.002992 -0.045923 -0.002989 14 H -0.002991 0.000010 0.003154 -0.000389 0.003863 0.000011 15 H 0.003863 -0.000193 0.000011 0.000010 -0.002988 -0.000390 16 H -0.002990 0.000011 -0.000390 0.003155 -0.002991 0.003156 17 N 0.240737 -0.028842 -0.028837 -0.028837 0.240703 -0.028840 7 8 9 10 11 12 1 C 0.003864 -0.002988 -0.045955 0.003864 -0.002988 -0.002991 2 H 0.000010 0.003155 -0.002991 0.000010 -0.000389 0.003159 3 H -0.000193 0.000011 -0.002988 0.000010 0.003155 -0.000389 4 H 0.000011 -0.000390 0.003864 -0.000192 0.000010 0.000010 5 C 0.390155 0.390162 -0.045919 -0.002990 0.003863 -0.002988 6 H -0.023042 -0.023047 0.003864 0.000011 -0.000193 0.000010 7 H 0.499874 -0.023041 -0.002992 0.003156 0.000011 -0.000389 8 H -0.023041 0.499875 -0.002988 -0.000389 0.000010 0.003153 9 C -0.002992 -0.002988 4.928628 0.390151 0.390151 0.390158 10 H 0.003156 -0.000389 0.390151 0.499858 -0.023038 -0.023045 11 H 0.000011 0.000010 0.390151 -0.023038 0.499846 -0.023038 12 H -0.000389 0.003153 0.390158 -0.023045 -0.023038 0.499859 13 C -0.002991 0.003863 -0.045922 -0.002986 -0.002993 0.003863 14 H 0.000010 -0.000192 -0.002991 -0.000389 0.003157 0.000011 15 H 0.003155 0.000011 -0.002988 0.003153 -0.000389 0.000010 16 H -0.000389 0.000010 0.003863 0.000010 0.000011 -0.000192 17 N -0.028835 -0.028843 0.240732 -0.028842 -0.028829 -0.028841 13 14 15 16 17 1 C -0.045905 -0.002991 0.003863 -0.002990 0.240737 2 H 0.003863 0.000010 -0.000193 0.000011 -0.028842 3 H -0.002989 0.003154 0.000011 -0.000390 -0.028837 4 H -0.002992 -0.000389 0.000010 0.003155 -0.028837 5 C -0.045923 0.003863 -0.002988 -0.002991 0.240703 6 H -0.002989 0.000011 -0.000390 0.003156 -0.028840 7 H -0.002991 0.000010 0.003155 -0.000389 -0.028835 8 H 0.003863 -0.000192 0.000011 0.000010 -0.028843 9 C -0.045922 -0.002991 -0.002988 0.003863 0.240732 10 H -0.002986 -0.000389 0.003153 0.000010 -0.028842 11 H -0.002993 0.003157 -0.000389 0.000011 -0.028829 12 H 0.003863 0.000011 0.000010 -0.000192 -0.028841 13 C 4.928495 0.390147 0.390155 0.390152 0.240731 14 H 0.390147 0.499889 -0.023043 -0.023042 -0.028833 15 H 0.390155 -0.023043 0.499884 -0.023045 -0.028841 16 H 0.390152 -0.023042 -0.023045 0.499881 -0.028839 17 N 0.240731 -0.028833 -0.028841 -0.028839 6.780228 Mulliken charges: 1 1 C -0.195665 2 H 0.181634 3 H 0.181639 4 H 0.181643 5 C -0.195599 6 H 0.181620 7 H 0.181626 8 H 0.181628 9 C -0.195677 10 H 0.181648 11 H 0.181641 12 H 0.181640 13 C -0.195581 14 H 0.181618 15 H 0.181625 16 H 0.181631 17 N -0.397071 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.349250 5 C 0.349275 9 C 0.349253 13 C 0.349293 17 N -0.397071 APT charges: 1 1 C 0.190750 2 H 0.049968 3 H 0.050049 4 H 0.049959 5 C 0.190693 6 H 0.049962 7 H 0.049954 8 H 0.050026 9 C 0.190850 10 H 0.049978 11 H 0.050008 12 H 0.049974 13 C 0.190707 14 H 0.049955 15 H 0.049992 16 H 0.049961 17 N -0.362787 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.340726 5 C 0.340635 9 C 0.340810 13 C 0.340615 17 N -0.362787 Electronic spatial extent (au): = 447.0860 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0001 Z= -0.0001 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.8365 YY= -25.8369 ZZ= -25.8370 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0003 YY= -0.0001 ZZ= -0.0002 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1355 YYY= -0.0210 ZZZ= 0.2939 XYY= -0.1047 XXY= 0.9736 XXZ= -0.1055 XZZ= -0.0312 YZZ= -0.9514 YYZ= -0.1893 XYZ= -0.0675 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -171.5136 YYYY= -180.6084 ZZZZ= -171.3439 XXXY= 0.3669 XXXZ= -0.7452 YYYX= -0.8513 YYYZ= 1.8581 ZZZX= 0.5669 ZZZY= -0.9524 XXYY= -54.1249 XXZZ= -63.3845 YYZZ= -54.2842 XXYZ= -0.9059 YYXZ= 0.1779 ZZXY= 0.4835 N-N= 2.131020727446D+02 E-N=-9.116665729717D+02 KE= 2.120152536709D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.648796 21.960530 2 O -10.414292 15.884860 3 O -10.414291 15.884860 4 O -10.414291 15.884861 5 O -10.414273 15.880933 6 O -1.196474 1.779451 7 O -0.925613 1.425150 8 O -0.925606 1.425154 9 O -0.925603 1.425161 10 O -0.807519 1.477617 11 O -0.699007 1.209870 12 O -0.699004 1.209874 13 O -0.699000 1.209896 14 O -0.622516 1.005318 15 O -0.622512 1.005330 16 O -0.580393 1.123644 17 O -0.580393 1.123646 18 O -0.580390 1.123646 19 O -0.579370 1.322591 20 O -0.579366 1.322616 21 O -0.579364 1.322621 22 V -0.132993 1.097953 23 V -0.068598 1.893558 24 V -0.066585 1.237436 25 V -0.066583 1.237483 26 V -0.066578 1.237515 27 V -0.026279 1.422591 28 V -0.026278 1.422650 29 V -0.026277 1.422628 30 V -0.011559 0.925468 31 V -0.011552 0.925510 32 V -0.004222 1.250228 33 V -0.004219 1.250237 34 V -0.004215 1.250268 35 V 0.038928 1.082247 36 V 0.038930 1.082252 37 V 0.038934 1.082256 38 V 0.291616 1.860607 39 V 0.291625 1.860615 40 V 0.291639 1.860621 41 V 0.296739 1.612069 42 V 0.296763 1.612020 43 V 0.371334 2.562143 44 V 0.448458 1.799335 45 V 0.448459 1.799325 46 V 0.448467 1.799310 47 V 0.548287 2.690457 48 V 0.548289 2.690451 49 V 0.548308 2.690405 50 V 0.624810 2.183776 51 V 0.624823 2.183908 52 V 0.624831 2.184012 53 V 0.678532 2.039865 54 V 0.678537 2.039748 55 V 0.678542 2.039785 56 V 0.679858 2.465000 57 V 0.730085 2.009211 58 V 0.731234 2.542726 59 V 0.731244 2.542722 60 V 0.731259 2.542673 61 V 0.738344 2.409837 62 V 0.738350 2.409830 63 V 0.779298 2.515502 64 V 0.779300 2.515487 65 V 0.779303 2.515481 66 V 1.035889 2.366901 67 V 1.035894 2.366912 68 V 1.274971 2.475959 69 V 1.275007 2.475950 70 V 1.275037 2.475974 71 V 1.302813 2.559955 72 V 1.302815 2.559955 73 V 1.302825 2.559955 74 V 1.588262 3.270564 75 V 1.618820 3.118046 76 V 1.618823 3.118000 77 V 1.618827 3.118008 78 V 1.639045 2.948584 79 V 1.639051 2.948594 80 V 1.692786 3.373173 81 V 1.692788 3.373149 82 V 1.692812 3.373151 83 V 1.822376 2.892322 84 V 1.822378 2.892326 85 V 1.822382 2.892317 86 V 1.836662 2.834393 87 V 1.868828 3.234949 88 V 1.868842 3.234972 89 V 1.868858 3.235002 90 V 1.905974 3.698964 91 V 1.913465 3.203142 92 V 1.913470 3.203144 93 V 1.913474 3.203156 94 V 1.923859 3.139007 95 V 1.923871 3.139007 96 V 2.105057 3.465886 97 V 2.105068 3.465894 98 V 2.105076 3.465900 99 V 2.218335 3.347550 100 V 2.218341 3.347556 101 V 2.218354 3.347567 102 V 2.407434 3.680134 103 V 2.407445 3.680146 104 V 2.441533 3.628700 105 V 2.441541 3.628714 106 V 2.441546 3.628693 107 V 2.472664 3.569107 108 V 2.478685 3.769040 109 V 2.478691 3.769021 110 V 2.478699 3.769017 111 V 2.664467 3.788920 112 V 2.664470 3.788917 113 V 2.664471 3.788919 114 V 2.713009 4.020946 115 V 2.713018 4.020960 116 V 2.753133 4.202055 117 V 2.753143 4.202072 118 V 2.753148 4.202083 119 V 2.960367 4.910239 120 V 3.038077 4.952299 121 V 3.038079 4.952305 122 V 3.038081 4.952304 123 V 3.205586 5.057687 124 V 3.205592 5.057693 125 V 3.205595 5.057695 126 V 3.233614 5.100076 127 V 3.233619 5.100070 128 V 3.233629 5.100066 129 V 3.324895 5.148180 130 V 3.324908 5.148168 131 V 3.963281 10.541457 132 V 4.311348 10.095488 133 V 4.331799 10.115469 134 V 4.331810 10.115455 135 V 4.331832 10.115437 Total kinetic energy from orbitals= 2.120152536709D+02 Exact polarizability: 47.601 0.000 47.601 0.000 0.000 47.601 Approx polarizability: 63.517 0.000 63.517 0.000 0.000 63.517 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: [N(CH3)4]+ Frequency Analysis Storage needed: 55694 in NPA, 73609 in NBO ( 805304753 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99947 -10.29156 2 C 1 S Val( 2S) 1.11505 -0.47624 3 C 1 S Ryd( 3S) 0.00132 1.10852 4 C 1 S Ryd( 4S) 0.00001 4.13165 5 C 1 px Val( 2p) 1.28611 -0.30133 6 C 1 px Ryd( 3p) 0.00307 0.52434 7 C 1 py Val( 2p) 1.06999 -0.28458 8 C 1 py Ryd( 3p) 0.00315 0.47038 9 C 1 pz Val( 2p) 0.99823 -0.27902 10 C 1 pz Ryd( 3p) 0.00318 0.45247 11 C 1 dxy Ryd( 3d) 0.00093 2.32246 12 C 1 dxz Ryd( 3d) 0.00019 1.86421 13 C 1 dyz Ryd( 3d) 0.00136 2.17099 14 C 1 dx2y2 Ryd( 3d) 0.00047 1.96438 15 C 1 dz2 Ryd( 3d) 0.00082 2.18273 16 H 2 S Val( 1S) 0.72998 -0.09180 17 H 2 S Ryd( 2S) 0.00050 0.47449 18 H 2 px Ryd( 2p) 0.00028 2.63989 19 H 2 py Ryd( 2p) 0.00017 2.33545 20 H 2 pz Ryd( 2p) 0.00005 2.12790 21 H 3 S Val( 1S) 0.72997 -0.09179 22 H 3 S Ryd( 2S) 0.00050 0.47446 23 H 3 px Ryd( 2p) 0.00006 2.17022 24 H 3 py Ryd( 2p) 0.00010 2.28713 25 H 3 pz Ryd( 2p) 0.00035 2.64590 26 H 4 S Val( 1S) 0.72997 -0.09179 27 H 4 S Ryd( 2S) 0.00050 0.47448 28 H 4 px Ryd( 2p) 0.00024 2.57945 29 H 4 py Ryd( 2p) 0.00021 2.39866 30 H 4 pz Ryd( 2p) 0.00005 2.12513 31 C 5 S Cor( 1S) 1.99947 -10.29157 32 C 5 S Val( 2S) 1.11505 -0.47624 33 C 5 S Ryd( 3S) 0.00132 1.10850 34 C 5 S Ryd( 4S) 0.00001 4.13168 35 C 5 px Val( 2p) 1.28774 -0.30145 36 C 5 px Ryd( 3p) 0.00307 0.52476 37 C 5 py Val( 2p) 1.16374 -0.29184 38 C 5 py Ryd( 3p) 0.00311 0.49379 39 C 5 pz Val( 2p) 0.90281 -0.27162 40 C 5 pz Ryd( 3p) 0.00321 0.42865 41 C 5 dxy Ryd( 3d) 0.00093 2.32893 42 C 5 dxz Ryd( 3d) 0.00018 1.85955 43 C 5 dyz Ryd( 3d) 0.00125 2.20182 44 C 5 dx2y2 Ryd( 3d) 0.00042 1.98580 45 C 5 dz2 Ryd( 3d) 0.00099 2.12866 46 H 6 S Val( 1S) 0.72998 -0.09179 47 H 6 S Ryd( 2S) 0.00050 0.47448 48 H 6 px Ryd( 2p) 0.00025 2.58149 49 H 6 py Ryd( 2p) 0.00020 2.40990 50 H 6 pz Ryd( 2p) 0.00006 2.11187 51 H 7 S Val( 1S) 0.72998 -0.09179 52 H 7 S Ryd( 2S) 0.00050 0.47448 53 H 7 px Ryd( 2p) 0.00006 2.17260 54 H 7 py Ryd( 2p) 0.00015 2.42350 55 H 7 pz Ryd( 2p) 0.00029 2.50717 56 H 8 S Val( 1S) 0.72997 -0.09179 57 H 8 S Ryd( 2S) 0.00050 0.47447 58 H 8 px Ryd( 2p) 0.00027 2.63828 59 H 8 py Ryd( 2p) 0.00017 2.34764 60 H 8 pz Ryd( 2p) 0.00006 2.11733 61 C 9 S Cor( 1S) 1.99947 -10.29156 62 C 9 S Val( 2S) 1.11505 -0.47625 63 C 9 S Ryd( 3S) 0.00132 1.10851 64 C 9 S Ryd( 4S) 0.00001 4.13164 65 C 9 px Val( 2p) 0.97129 -0.27693 66 C 9 px Ryd( 3p) 0.00318 0.44572 67 C 9 py Val( 2p) 1.09576 -0.28657 68 C 9 py Ryd( 3p) 0.00314 0.47682 69 C 9 pz Val( 2p) 1.28727 -0.30142 70 C 9 pz Ryd( 3p) 0.00307 0.52463 71 C 9 dxy Ryd( 3d) 0.00136 2.18347 72 C 9 dxz Ryd( 3d) 0.00018 1.86326 73 C 9 dyz Ryd( 3d) 0.00092 2.31684 74 C 9 dx2y2 Ryd( 3d) 0.00039 1.96284 75 C 9 dz2 Ryd( 3d) 0.00092 2.17836 76 H 10 S Val( 1S) 0.72997 -0.09179 77 H 10 S Ryd( 2S) 0.00050 0.47447 78 H 10 px Ryd( 2p) 0.00005 2.12174 79 H 10 py Ryd( 2p) 0.00022 2.43578 80 H 10 pz Ryd( 2p) 0.00023 2.54572 81 H 11 S Val( 1S) 0.72997 -0.09179 82 H 11 S Ryd( 2S) 0.00050 0.47446 83 H 11 px Ryd( 2p) 0.00005 2.12112 84 H 11 py Ryd( 2p) 0.00016 2.31127 85 H 11 pz Ryd( 2p) 0.00029 2.67086 86 H 12 S Val( 1S) 0.72997 -0.09180 87 H 12 S Ryd( 2S) 0.00050 0.47448 88 H 12 px Ryd( 2p) 0.00033 2.61018 89 H 12 py Ryd( 2p) 0.00011 2.31812 90 H 12 pz Ryd( 2p) 0.00006 2.17494 91 C 13 S Cor( 1S) 1.99947 -10.29157 92 C 13 S Val( 2S) 1.11505 -0.47624 93 C 13 S Ryd( 3S) 0.00132 1.10850 94 C 13 S Ryd( 4S) 0.00001 4.13166 95 C 13 px Val( 2p) 0.92722 -0.27351 96 C 13 px Ryd( 3p) 0.00320 0.43474 97 C 13 py Val( 2p) 1.14293 -0.29023 98 C 13 py Ryd( 3p) 0.00312 0.48859 99 C 13 pz Val( 2p) 1.28415 -0.30117 100 C 13 pz Ryd( 3p) 0.00307 0.52386 101 C 13 dxy Ryd( 3d) 0.00129 2.20089 102 C 13 dxz Ryd( 3d) 0.00019 1.85819 103 C 13 dyz Ryd( 3d) 0.00092 2.31859 104 C 13 dx2y2 Ryd( 3d) 0.00045 1.94737 105 C 13 dz2 Ryd( 3d) 0.00091 2.17973 106 H 14 S Val( 1S) 0.72997 -0.09179 107 H 14 S Ryd( 2S) 0.00050 0.47447 108 H 14 px Ryd( 2p) 0.00005 2.11405 109 H 14 py Ryd( 2p) 0.00016 2.31738 110 H 14 pz Ryd( 2p) 0.00029 2.67183 111 H 15 S Val( 1S) 0.72997 -0.09179 112 H 15 S Ryd( 2S) 0.00050 0.47446 113 H 15 px Ryd( 2p) 0.00006 2.11785 114 H 15 py Ryd( 2p) 0.00022 2.44145 115 H 15 pz Ryd( 2p) 0.00022 2.54396 116 H 16 S Val( 1S) 0.72997 -0.09179 117 H 16 S Ryd( 2S) 0.00050 0.47448 118 H 16 px Ryd( 2p) 0.00031 2.54607 119 H 16 py Ryd( 2p) 0.00014 2.38673 120 H 16 pz Ryd( 2p) 0.00006 2.17045 121 N 17 S Cor( 1S) 1.99950 -14.47975 122 N 17 S Val( 2S) 1.25377 -0.81908 123 N 17 S Ryd( 3S) 0.00062 1.57284 124 N 17 S Ryd( 4S) 0.00000 3.84423 125 N 17 px Val( 2p) 1.34527 -0.49707 126 N 17 px Ryd( 3p) 0.00024 0.77529 127 N 17 py Val( 2p) 1.34527 -0.49707 128 N 17 py Ryd( 3p) 0.00024 0.77525 129 N 17 pz Val( 2p) 1.34528 -0.49707 130 N 17 pz Ryd( 3p) 0.00024 0.77524 131 N 17 dxy Ryd( 3d) 0.00105 2.13474 132 N 17 dxz Ryd( 3d) 0.00070 1.72004 133 N 17 dyz Ryd( 3d) 0.00105 2.12756 134 N 17 dx2y2 Ryd( 3d) 0.00079 1.82832 135 N 17 dz2 Ryd( 3d) 0.00097 2.03923 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.48333 1.99947 4.46937 0.01449 6.48333 H 2 0.26902 0.00000 0.72998 0.00100 0.73098 H 3 0.26903 0.00000 0.72997 0.00100 0.73097 H 4 0.26903 0.00000 0.72997 0.00100 0.73097 C 5 -0.48330 1.99947 4.46935 0.01449 6.48330 H 6 0.26902 0.00000 0.72998 0.00100 0.73098 H 7 0.26902 0.00000 0.72998 0.00100 0.73098 H 8 0.26902 0.00000 0.72997 0.00100 0.73098 C 9 -0.48334 1.99947 4.46937 0.01450 6.48334 H 10 0.26903 0.00000 0.72997 0.00100 0.73097 H 11 0.26903 0.00000 0.72997 0.00100 0.73097 H 12 0.26902 0.00000 0.72997 0.00100 0.73098 C 13 -0.48331 1.99947 4.46936 0.01449 6.48331 H 14 0.26902 0.00000 0.72997 0.00100 0.73098 H 15 0.26902 0.00000 0.72997 0.00100 0.73098 H 16 0.26902 0.00000 0.72997 0.00100 0.73098 N 17 -0.29500 1.99950 5.28960 0.00591 7.29500 ======================================================================= * Total * 1.00000 9.99736 31.92672 0.07592 42.00000 Natural Population -------------------------------------------------------- Core 9.99736 ( 99.9736% of 10) Valence 31.92672 ( 99.7710% of 32) Natural Minimal Basis 41.92408 ( 99.8192% of 42) Natural Rydberg Basis 0.07592 ( 0.1808% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 2 1S( 0.73) H 3 1S( 0.73) H 4 1S( 0.73) C 5 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 6 1S( 0.73) H 7 1S( 0.73) H 8 1S( 0.73) C 9 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 10 1S( 0.73) H 11 1S( 0.73) H 12 1S( 0.73) C 13 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 14 1S( 0.73) H 15 1S( 0.73) H 16 1S( 0.73) N 17 [core]2S( 1.25)2p( 4.04) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 41.82962 0.17038 5 16 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 9.99735 ( 99.973% of 10) Valence Lewis 31.83227 ( 99.476% of 32) ================== ============================ Total Lewis 41.82962 ( 99.594% of 42) ----------------------------------------------------- Valence non-Lewis 0.12715 ( 0.303% of 42) Rydberg non-Lewis 0.04323 ( 0.103% of 42) ================== ============================ Total non-Lewis 0.17038 ( 0.406% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99118) BD ( 1) C 1 - H 2 ( 63.47%) 0.7967* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.7271 0.0113 -0.4442 -0.0096 0.0929 -0.0218 0.0158 -0.0063 -0.0039 0.0106 -0.0104 ( 36.53%) 0.6044* H 2 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0183 0.0140 0.0011 2. (1.99118) BD ( 1) C 1 - H 3 ( 63.47%) 0.7967* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.0016 0.0015 -0.4447 0.0254 0.7327 0.0072 0.0000 0.0002 0.0192 0.0067 -0.0104 ( 36.53%) 0.6044* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0003 0.0080 -0.0216 3. (1.99118) BD ( 1) C 1 - H 4 ( 63.47%) 0.7967* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.6840 -0.0136 -0.5144 -0.0084 0.0473 -0.0210 -0.0179 0.0042 -0.0033 0.0075 -0.0109 ( 36.53%) 0.6044* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0167 0.0157 0.0023 4. (1.98452) BD ( 1) C 1 - N 17 ( 33.65%) 0.5801* C 1 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) -0.0003 -0.4552 0.0237 -0.0026 -0.0506 -0.0021 -0.5811 -0.0247 -0.6700 -0.0284 -0.0026 -0.0030 -0.0347 0.0149 -0.0143 ( 66.35%) 0.8145* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0007 0.0000 0.0492 0.0000 0.5663 -0.0001 0.6531 -0.0001 -0.0011 -0.0013 -0.0152 0.0066 -0.0063 5. (1.99118) BD ( 1) C 5 - H 6 ( 63.47%) 0.7967* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.6825 -0.0120 -0.5184 -0.0040 0.0039 0.0232 -0.0183 -0.0026 0.0022 0.0068 -0.0115 ( 36.53%) 0.6044* H 6 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0169 0.0151 -0.0041 6. (1.99118) BD ( 1) C 5 - H 7 ( 63.47%) 0.7967* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.0490 -0.0008 0.5794 -0.0234 0.6297 0.0121 0.0017 0.0015 0.0199 -0.0106 0.0035 ( 36.53%) 0.6044* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0012 -0.0121 -0.0196 7. (1.99118) BD ( 1) C 5 - H 8 ( 63.47%) 0.7967* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.7285 -0.0130 0.4487 0.0053 -0.0495 -0.0224 -0.0167 -0.0009 -0.0009 -0.0103 0.0117 ( 36.53%) 0.6044* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0180 -0.0134 0.0052 8. (1.98452) BD ( 1) C 5 - N 17 ( 33.65%) 0.5801* C 5 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) -0.0003 -0.4552 0.0237 -0.0026 0.0034 0.0001 -0.4385 -0.0186 0.7726 0.0328 0.0001 -0.0002 0.0302 0.0086 -0.0258 ( 66.35%) 0.8145* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0007 0.0000 -0.0033 0.0000 0.4274 -0.0001 -0.7530 0.0001 0.0001 -0.0001 0.0132 0.0038 -0.0113 9. (1.99118) BD ( 1) C 9 - H 10 ( 63.47%) 0.7967* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.0701 -0.0223 0.5496 0.0067 0.6539 -0.0124 0.0042 0.0049 0.0184 -0.0066 0.0099 ( 36.53%) 0.6044* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0019 -0.0164 -0.0161 10. (1.99118) BD ( 1) C 9 - H 11 ( 63.47%) 0.7967* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.0179 -0.0214 0.4111 0.0091 -0.7519 0.0125 0.0021 -0.0035 -0.0152 -0.0036 0.0163 ( 36.53%) 0.6044* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0031 -0.0130 0.0188 11. (1.99118) BD ( 1) C 9 - H 12 ( 63.47%) 0.7967* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.7075 -0.0086 -0.4782 0.0249 0.0734 -0.0021 0.0195 -0.0028 -0.0022 0.0037 -0.0108 ( 36.53%) 0.6044* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0211 0.0091 -0.0017 12. (1.98452) BD ( 1) C 9 - N 17 ( 33.65%) 0.5801* C 9 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) -0.0003 -0.4552 0.0237 -0.0026 -0.7005 -0.0297 0.5456 0.0232 -0.0278 -0.0012 0.0340 -0.0017 0.0013 -0.0086 0.0202 ( 66.35%) 0.8145* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0007 0.0000 0.6827 -0.0001 -0.5318 0.0001 0.0271 0.0000 0.0149 -0.0008 0.0006 -0.0038 0.0089 13. (1.99118) BD ( 1) C 13 - H 14 ( 63.47%) 0.7967* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.0258 0.0230 0.4132 0.0069 -0.7505 0.0110 -0.0024 0.0040 -0.0154 -0.0038 0.0158 ( 36.53%) 0.6044* H 14 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0032 -0.0127 0.0190 14. (1.99118) BD ( 1) C 13 - H 15 ( 63.47%) 0.7967* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.0269 0.0220 0.5518 0.0045 0.6553 -0.0138 -0.0016 -0.0015 0.0189 -0.0074 0.0103 ( 36.53%) 0.6044* H 15 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0045 -0.0161 -0.0159 15. (1.99118) BD ( 1) C 13 - H 16 ( 63.47%) 0.7967* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.6601 0.0108 -0.5460 0.0239 0.0291 -0.0028 -0.0200 0.0013 -0.0011 -0.0001 -0.0110 ( 36.53%) 0.6044* H 16 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0202 0.0111 -0.0003 16. (1.98452) BD ( 1) C 13 - N 17 ( 33.65%) 0.5801* C 13 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 -0.7477 -0.0317 -0.4739 -0.0201 0.0747 0.0032 0.0316 -0.0050 -0.0032 0.0149 -0.0199 ( 66.35%) 0.8145* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.7287 -0.0001 0.4619 -0.0001 -0.0729 0.0000 0.0139 -0.0022 -0.0014 0.0065 -0.0087 17. (1.99946) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99946) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99946) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0002 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99946) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99950) CR ( 1) N 17 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (0.00304) RY*( 1) C 1 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0006 0.0000 0.0218 0.9475 -0.0008 -0.0347 -0.0009 -0.0420 0.2625 0.1689 -0.0154 0.0302 -0.0147 23. (0.00304) RY*( 2) C 1 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0002 0.0000 0.0000 0.0014 -0.0165 -0.7171 0.0143 0.6216 -0.0062 0.0124 -0.0863 0.0806 0.2910 24. (0.00145) RY*( 3) C 1 s( 61.19%)p 0.61( 37.08%)d 0.03( 1.73%) 0.0000 -0.0061 0.7822 0.0070 0.0025 -0.0352 0.0286 -0.3971 0.0330 -0.4582 0.0083 0.0096 0.1124 -0.0484 0.0463 25. (0.00027) RY*( 4) C 1 s( 36.88%)p 1.64( 60.47%)d 0.07( 2.65%) 0.0000 0.0160 0.5762 0.1911 -0.0019 0.0442 -0.0221 0.5082 -0.0255 0.5860 0.0105 0.0121 0.1391 -0.0599 0.0575 26. (0.00001) RY*( 5) C 1 s( 0.02%)p99.99( 7.17%)d99.99( 92.81%) 27. (0.00001) RY*( 6) C 1 s( 0.03%)p99.99( 2.68%)d99.99( 97.30%) 28. (0.00002) RY*( 7) C 1 s( 4.13%)p 0.26( 1.08%)d22.95( 94.79%) 29. (0.00001) RY*( 8) C 1 s( 0.71%)p 1.16( 0.82%)d99.99( 98.47%) 30. (0.00001) RY*( 9) C 1 s( 0.76%)p11.15( 8.46%)d99.99( 90.79%) 31. (0.00000) RY*(10) C 1 s( 96.26%)p 0.02( 2.36%)d 0.01( 1.37%) 32. (0.00050) RY*( 1) H 2 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0367 -0.0280 -0.0023 33. (0.00005) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 34. (0.00005) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 35. (0.00000) RY*( 4) H 2 s( 0.26%)p99.99( 99.74%) 36. (0.00050) RY*( 1) H 3 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0007 0.0160 -0.0433 37. (0.00006) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 38. (0.00005) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 39. (0.00000) RY*( 4) H 3 s( 0.26%)p99.99( 99.74%) 40. (0.00050) RY*( 1) H 4 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0334 -0.0316 -0.0046 41. (0.00005) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 42. (0.00005) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 43. (0.00000) RY*( 4) H 4 s( 0.26%)p99.99( 99.74%) 44. (0.00304) RY*( 1) C 5 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0219 0.9491 0.0000 0.0006 -0.0001 -0.0037 0.2242 -0.2198 -0.0075 0.0121 -0.0017 45. (0.00304) RY*( 2) C 5 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0013 0.0190 0.8253 0.0108 0.4685 -0.0140 -0.0088 -0.1919 -0.0536 -0.2426 46. (0.00145) RY*( 3) C 5 s( 61.19%)p 0.61( 37.08%)d 0.03( 1.73%) 0.0000 -0.0061 0.7822 0.0070 -0.0002 0.0023 0.0216 -0.2999 -0.0380 0.5282 -0.0004 0.0008 -0.0977 -0.0277 0.0835 47. (0.00027) RY*( 4) C 5 s( 36.88%)p 1.64( 60.47%)d 0.07( 2.65%) 0.0000 0.0160 0.5762 0.1911 0.0001 -0.0029 -0.0167 0.3835 0.0294 -0.6757 -0.0005 0.0008 -0.1211 -0.0343 0.1033 48. (0.00001) RY*( 5) C 5 s( 0.00%)p 1.00( 5.36%)d17.65( 94.64%) 49. (0.00001) RY*( 6) C 5 s( 0.00%)p 1.00( 4.59%)d20.80( 95.41%) 50. (0.00001) RY*( 7) C 5 s( 2.93%)p 1.46( 4.26%)d31.73( 92.82%) 51. (0.00001) RY*( 8) C 5 s( 0.22%)p 1.58( 0.35%)d99.99( 99.43%) 52. (0.00002) RY*( 9) C 5 s( 2.50%)p 2.26( 5.64%)d36.73( 91.86%) 53. (0.00000) RY*(10) C 5 s( 96.26%)p 0.02( 2.36%)d 0.01( 1.37%) 54. (0.00050) RY*( 1) H 6 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0339 -0.0303 0.0082 55. (0.00006) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 56. (0.00005) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 57. (0.00000) RY*( 4) H 6 s( 0.26%)p99.99( 99.74%) 58. (0.00050) RY*( 1) H 7 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0024 0.0242 0.0393 59. (0.00006) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 60. (0.00005) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 61. (0.00000) RY*( 4) H 7 s( 0.26%)p99.99( 99.74%) 62. (0.00050) RY*( 1) H 8 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0361 -0.0268 0.0105 63. (0.00005) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 64. (0.00005) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 65. (0.00000) RY*( 4) H 8 s( 0.26%)p99.99( 99.74%) 66. (0.00304) RY*( 1) C 9 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0003 0.0000 0.0135 0.5831 0.0172 0.7488 -0.0001 -0.0021 0.1147 -0.0086 -0.0141 0.2830 -0.0727 67. (0.00304) RY*( 2) C 9 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0003 0.0000 -0.0005 -0.0223 0.0004 0.0200 0.0219 0.9486 -0.0026 0.1854 -0.2508 0.0040 0.0387 68. (0.00145) RY*( 3) C 9 s( 61.19%)p 0.61( 37.08%)d 0.03( 1.73%) 0.0000 -0.0061 0.7822 0.0070 0.0345 -0.4791 -0.0269 0.3728 0.0014 -0.0193 -0.1103 0.0055 -0.0042 0.0277 -0.0655 69. (0.00027) RY*( 4) C 9 s( 36.88%)p 1.64( 60.47%)d 0.07( 2.65%) 0.0000 0.0160 0.5762 0.1911 -0.0266 0.6126 0.0207 -0.4772 -0.0011 0.0243 -0.1366 0.0069 -0.0054 0.0345 -0.0812 70. (0.00002) RY*( 5) C 9 s( 3.97%)p 0.41( 1.63%)d23.75( 94.39%) 71. (0.00001) RY*( 6) C 9 s( 0.01%)p 1.00( 3.69%)d26.12( 96.30%) 72. (0.00001) RY*( 7) C 9 s( 0.00%)p 1.00( 6.14%)d15.28( 93.85%) 73. (0.00001) RY*( 8) C 9 s( 0.29%)p27.15( 7.97%)d99.99( 91.73%) 74. (0.00001) RY*( 9) C 9 s( 1.36%)p 0.55( 0.75%)d71.93( 97.89%) 75. (0.00000) RY*(10) C 9 s( 96.26%)p 0.02( 2.36%)d 0.01( 1.37%) 76. (0.00050) RY*( 1) H 10 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0038 0.0329 0.0322 77. (0.00005) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 78. (0.00005) RY*( 3) H 10 s( 0.00%)p 1.00(100.00%) 79. (0.00000) RY*( 4) H 10 s( 0.26%)p99.99( 99.74%) 80. (0.00050) RY*( 1) H 11 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0064 0.0261 -0.0376 81. (0.00005) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 82. (0.00005) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 83. (0.00000) RY*( 4) H 11 s( 0.26%)p99.99( 99.74%) 84. (0.00050) RY*( 1) H 12 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0424 -0.0181 0.0033 85. (0.00006) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 86. (0.00005) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 87. (0.00000) RY*( 4) H 12 s( 0.26%)p99.99( 99.74%) 88. (0.00304) RY*( 1) C 13 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 -0.0001 0.0000 -0.0117 -0.5082 0.0185 0.8015 0.0000 -0.0010 -0.1682 -0.0107 0.0039 0.2547 -0.0743 89. (0.00304) RY*( 2) C 13 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0003 0.0000 -0.0016 -0.0667 -0.0010 -0.0434 -0.0218 -0.9457 0.0187 0.2041 0.2312 0.0004 -0.0580 90. (0.00145) RY*( 3) C 13 s( 61.19%)p 0.61( 37.08%)d 0.03( 1.73%) 0.0000 -0.0061 0.7822 0.0070 -0.0368 0.5112 -0.0233 0.3241 0.0037 -0.0508 0.1022 -0.0162 -0.0103 0.0483 -0.0643 91. (0.00027) RY*( 4) C 13 s( 36.88%)p 1.64( 60.47%)d 0.07( 2.65%) 0.0000 0.0160 0.5762 0.1911 0.0284 -0.6539 0.0180 -0.4144 -0.0028 0.0653 0.1266 -0.0201 -0.0127 0.0597 -0.0797 92. (0.00002) RY*( 5) C 13 s( 3.39%)p 0.93( 3.17%)d27.54( 93.44%) 93. (0.00001) RY*( 6) C 13 s( 0.08%)p56.48( 4.45%)d99.99( 95.48%) 94. (0.00001) RY*( 7) C 13 s( 0.03%)p99.99( 5.19%)d99.99( 94.78%) 95. (0.00001) RY*( 8) C 13 s( 0.83%)p 7.78( 6.48%)d99.99( 92.69%) 96. (0.00001) RY*( 9) C 13 s( 1.31%)p 0.70( 0.92%)d74.41( 97.77%) 97. (0.00000) RY*(10) C 13 s( 96.26%)p 0.02( 2.36%)d 0.01( 1.37%) 98. (0.00050) RY*( 1) H 14 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0065 0.0255 -0.0380 99. (0.00005) RY*( 2) H 14 s( 0.00%)p 1.00(100.00%) 100. (0.00005) RY*( 3) H 14 s( 0.00%)p 1.00(100.00%) 101. (0.00000) RY*( 4) H 14 s( 0.26%)p99.99( 99.74%) 102. (0.00050) RY*( 1) H 15 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0091 0.0324 0.0317 103. (0.00005) RY*( 2) H 15 s( 0.00%)p 1.00(100.00%) 104. (0.00005) RY*( 3) H 15 s( 0.00%)p 1.00(100.00%) 105. (0.00000) RY*( 4) H 15 s( 0.26%)p99.99( 99.74%) 106. (0.00050) RY*( 1) H 16 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0405 -0.0222 0.0007 107. (0.00006) RY*( 2) H 16 s( 0.00%)p 1.00(100.00%) 108. (0.00005) RY*( 3) H 16 s( 0.00%)p 1.00(100.00%) 109. (0.00000) RY*( 4) H 16 s( 0.26%)p99.99( 99.74%) 110. (0.00070) RY*( 1) N 17 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0013 0.0001 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0005 -0.0963 -0.9915 0.0526 -0.0423 0.0558 111. (0.00070) RY*( 2) N 17 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0003 0.0000 0.0000 0.0005 0.0000 0.0000 0.0000 0.0002 0.0785 -0.0076 -0.1723 -0.8537 -0.4850 112. (0.00062) RY*( 3) N 17 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 0.0014 1.0000 0.0000 0.0001 0.0010 0.0000 0.0001 0.0000 -0.0001 -0.0034 0.0017 -0.0001 -0.0005 0.0009 113. (0.00058) RY*( 4) N 17 s( 0.00%)p 1.00( 5.78%)d16.31( 94.22%) 0.0000 0.0000 0.0001 0.0000 -0.0017 -0.0209 -0.0056 -0.0672 -0.0191 -0.2289 -0.0092 -0.0572 -0.9507 0.1870 0.0079 114. (0.00058) RY*( 5) N 17 s( 0.00%)p 1.00( 5.78%)d16.30( 94.22%) 0.0000 0.0000 0.0037 0.0000 -0.0199 -0.2381 0.0019 0.0225 0.0013 0.0146 0.9631 -0.0940 0.0101 0.0680 0.0339 115. (0.00058) RY*( 6) N 17 s( 0.00%)p 1.00( 5.77%)d16.33( 94.23%) 0.0000 0.0000 0.0011 0.0000 -0.0014 -0.0175 -0.0191 -0.2287 0.0058 0.0685 -0.0098 -0.0617 0.0878 0.4628 -0.8465 116. (0.00022) RY*( 7) N 17 s( 0.00%)p 1.00( 94.27%)d 0.06( 5.73%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0031 -0.0001 0.0099 -0.0048 0.9709 -0.0153 -0.0074 -0.2310 0.0120 0.0591 117. (0.00022) RY*( 8) N 17 s( 0.00%)p 1.00( 94.26%)d 0.06( 5.74%) 0.0000 0.0000 0.0001 0.0000 0.0048 -0.9708 0.0000 0.0041 0.0000 0.0032 -0.2359 0.0255 0.0154 -0.0289 0.0059 118. (0.00022) RY*( 9) N 17 s( 0.00%)p 1.00( 94.27%)d 0.06( 5.73%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0040 -0.0048 0.9708 0.0001 -0.0100 -0.0241 -0.0164 -0.0430 0.1204 -0.2003 119. (0.00000) RY*(10) N 17 s(100.00%) 120. (0.00459) BD*( 1) C 1 - H 2 ( 36.53%) 0.6044* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.7271 -0.0113 0.4442 0.0096 -0.0929 0.0218 -0.0158 0.0063 0.0039 -0.0106 0.0104 ( 63.47%) -0.7967* H 2 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0183 -0.0140 -0.0011 121. (0.00459) BD*( 1) C 1 - H 3 ( 36.53%) 0.6044* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.0016 -0.0015 0.4447 -0.0254 -0.7327 -0.0072 0.0000 -0.0002 -0.0192 -0.0067 0.0104 ( 63.47%) -0.7967* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0003 -0.0080 0.0216 122. (0.00458) BD*( 1) C 1 - H 4 ( 36.53%) 0.6044* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.6840 0.0136 0.5144 0.0084 -0.0473 0.0210 0.0179 -0.0042 0.0033 -0.0075 0.0109 ( 63.47%) -0.7967* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0167 -0.0157 -0.0023 123. (0.01803) BD*( 1) C 1 - N 17 ( 66.35%) 0.8145* C 1 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) -0.0003 -0.4552 0.0237 -0.0026 -0.0506 -0.0021 -0.5811 -0.0247 -0.6700 -0.0284 -0.0026 -0.0030 -0.0347 0.0149 -0.0143 ( 33.65%) -0.5801* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0007 0.0000 0.0492 0.0000 0.5663 -0.0001 0.6531 -0.0001 -0.0011 -0.0013 -0.0152 0.0066 -0.0063 124. (0.00459) BD*( 1) C 5 - H 6 ( 36.53%) 0.6044* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.6825 0.0120 0.5184 0.0040 -0.0039 -0.0232 0.0183 0.0026 -0.0022 -0.0068 0.0115 ( 63.47%) -0.7967* H 6 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0169 -0.0151 0.0041 125. (0.00459) BD*( 1) C 5 - H 7 ( 36.53%) 0.6044* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.0490 0.0008 -0.5794 0.0234 -0.6297 -0.0121 -0.0017 -0.0015 -0.0199 0.0106 -0.0035 ( 63.47%) -0.7967* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0012 0.0121 0.0196 126. (0.00459) BD*( 1) C 5 - H 8 ( 36.53%) 0.6044* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.7285 0.0130 -0.4487 -0.0053 0.0495 0.0224 0.0167 0.0009 0.0009 0.0103 -0.0117 ( 63.47%) -0.7967* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0180 0.0134 -0.0052 127. (0.01803) BD*( 1) C 5 - N 17 ( 66.35%) 0.8145* C 5 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) -0.0003 -0.4552 0.0237 -0.0026 0.0034 0.0001 -0.4385 -0.0186 0.7726 0.0328 0.0001 -0.0002 0.0302 0.0086 -0.0258 ( 33.65%) -0.5801* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0007 0.0000 -0.0033 0.0000 0.4274 -0.0001 -0.7530 0.0001 0.0001 -0.0001 0.0132 0.0038 -0.0113 128. (0.00458) BD*( 1) C 9 - H 10 ( 36.53%) 0.6044* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.0701 0.0223 -0.5496 -0.0067 -0.6539 0.0124 -0.0042 -0.0049 -0.0184 0.0066 -0.0099 ( 63.47%) -0.7967* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0019 0.0164 0.0161 129. (0.00459) BD*( 1) C 9 - H 11 ( 36.53%) 0.6044* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.0179 0.0214 -0.4111 -0.0091 0.7519 -0.0125 -0.0021 0.0035 0.0152 0.0036 -0.0163 ( 63.47%) -0.7967* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0031 0.0130 -0.0188 130. (0.00459) BD*( 1) C 9 - H 12 ( 36.53%) 0.6044* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.7075 0.0086 0.4782 -0.0249 -0.0734 0.0021 -0.0195 0.0028 0.0022 -0.0037 0.0108 ( 63.47%) -0.7967* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0211 -0.0091 0.0017 131. (0.01803) BD*( 1) C 9 - N 17 ( 66.35%) 0.8145* C 9 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) -0.0003 -0.4552 0.0237 -0.0026 -0.7005 -0.0297 0.5456 0.0232 -0.0278 -0.0012 0.0340 -0.0017 0.0013 -0.0086 0.0202 ( 33.65%) -0.5801* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0007 0.0000 0.6827 -0.0001 -0.5318 0.0001 0.0271 0.0000 0.0149 -0.0008 0.0006 -0.0038 0.0089 132. (0.00459) BD*( 1) C 13 - H 14 ( 36.53%) 0.6044* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.0258 -0.0230 -0.4132 -0.0069 0.7505 -0.0110 0.0024 -0.0040 0.0154 0.0038 -0.0158 ( 63.47%) -0.7967* H 14 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0032 0.0127 -0.0190 133. (0.00459) BD*( 1) C 13 - H 15 ( 36.53%) 0.6044* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.0269 -0.0220 -0.5518 -0.0045 -0.6553 0.0138 0.0016 0.0015 -0.0189 0.0074 -0.0103 ( 63.47%) -0.7967* H 15 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0045 0.0161 0.0159 134. (0.00458) BD*( 1) C 13 - H 16 ( 36.53%) 0.6044* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.6601 -0.0108 0.5460 -0.0239 -0.0291 0.0028 0.0200 -0.0013 0.0011 0.0001 0.0110 ( 63.47%) -0.7967* H 16 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0202 -0.0111 0.0003 135. (0.01803) BD*( 1) C 13 - N 17 ( 66.35%) 0.8145* C 13 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 -0.7477 -0.0317 -0.4739 -0.0201 0.0747 0.0032 0.0316 -0.0050 -0.0032 0.0149 -0.0199 ( 33.65%) -0.5801* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.7287 -0.0001 0.4619 -0.0001 -0.0729 0.0000 0.0139 -0.0022 -0.0014 0.0065 -0.0087 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== None exceeding thresholds Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - H 2 /135. BD*( 1) C 13 - N 17 2.62 0.77 0.040 2. BD ( 1) C 1 - H 3 /127. BD*( 1) C 5 - N 17 2.62 0.77 0.040 3. BD ( 1) C 1 - H 4 /131. BD*( 1) C 9 - N 17 2.62 0.77 0.040 4. BD ( 1) C 1 - N 17 / 45. RY*( 2) C 5 1.28 1.60 0.040 4. BD ( 1) C 1 - N 17 / 67. RY*( 2) C 9 0.85 1.60 0.033 4. BD ( 1) C 1 - N 17 / 89. RY*( 2) C 13 0.89 1.60 0.034 4. BD ( 1) C 1 - N 17 /125. BD*( 1) C 5 - H 7 1.08 1.19 0.032 4. BD ( 1) C 1 - N 17 /127. BD*( 1) C 5 - N 17 0.66 0.97 0.023 4. BD ( 1) C 1 - N 17 /128. BD*( 1) C 9 - H 10 1.08 1.18 0.032 4. BD ( 1) C 1 - N 17 /131. BD*( 1) C 9 - N 17 0.66 0.97 0.023 4. BD ( 1) C 1 - N 17 /133. BD*( 1) C 13 - H 15 1.08 1.19 0.032 4. BD ( 1) C 1 - N 17 /135. BD*( 1) C 13 - N 17 0.66 0.97 0.023 5. BD ( 1) C 5 - H 6 /131. BD*( 1) C 9 - N 17 2.62 0.77 0.040 6. BD ( 1) C 5 - H 7 /123. BD*( 1) C 1 - N 17 2.62 0.77 0.040 7. BD ( 1) C 5 - H 8 /135. BD*( 1) C 13 - N 17 2.62 0.77 0.040 8. BD ( 1) C 5 - N 17 / 23. RY*( 2) C 1 1.28 1.60 0.040 8. BD ( 1) C 5 - N 17 / 67. RY*( 2) C 9 1.06 1.60 0.037 8. BD ( 1) C 5 - N 17 / 89. RY*( 2) C 13 1.03 1.60 0.036 8. BD ( 1) C 5 - N 17 /121. BD*( 1) C 1 - H 3 1.08 1.18 0.032 8. BD ( 1) C 5 - N 17 /123. BD*( 1) C 1 - N 17 0.66 0.97 0.023 8. BD ( 1) C 5 - N 17 /129. BD*( 1) C 9 - H 11 1.08 1.18 0.032 8. BD ( 1) C 5 - N 17 /131. BD*( 1) C 9 - N 17 0.66 0.97 0.023 8. BD ( 1) C 5 - N 17 /132. BD*( 1) C 13 - H 14 1.08 1.18 0.032 8. BD ( 1) C 5 - N 17 /135. BD*( 1) C 13 - N 17 0.66 0.97 0.023 9. BD ( 1) C 9 - H 10 /123. BD*( 1) C 1 - N 17 2.62 0.77 0.040 10. BD ( 1) C 9 - H 11 /127. BD*( 1) C 5 - N 17 2.62 0.77 0.040 11. BD ( 1) C 9 - H 12 /135. BD*( 1) C 13 - N 17 2.62 0.77 0.040 12. BD ( 1) C 9 - N 17 / 22. RY*( 1) C 1 0.94 1.60 0.035 12. BD ( 1) C 9 - N 17 / 44. RY*( 1) C 5 0.89 1.60 0.034 12. BD ( 1) C 9 - N 17 / 88. RY*( 1) C 13 1.28 1.60 0.040 12. BD ( 1) C 9 - N 17 /122. BD*( 1) C 1 - H 4 1.08 1.18 0.032 12. BD ( 1) C 9 - N 17 /123. BD*( 1) C 1 - N 17 0.66 0.97 0.023 12. BD ( 1) C 9 - N 17 /124. BD*( 1) C 5 - H 6 1.08 1.19 0.032 12. BD ( 1) C 9 - N 17 /127. BD*( 1) C 5 - N 17 0.66 0.97 0.023 12. BD ( 1) C 9 - N 17 /134. BD*( 1) C 13 - H 16 1.08 1.19 0.032 12. BD ( 1) C 9 - N 17 /135. BD*( 1) C 13 - N 17 0.66 0.97 0.023 13. BD ( 1) C 13 - H 14 /127. BD*( 1) C 5 - N 17 2.62 0.77 0.040 14. BD ( 1) C 13 - H 15 /123. BD*( 1) C 1 - N 17 2.62 0.77 0.040 15. BD ( 1) C 13 - H 16 /131. BD*( 1) C 9 - N 17 2.62 0.77 0.040 16. BD ( 1) C 13 - N 17 / 22. RY*( 1) C 1 0.98 1.60 0.035 16. BD ( 1) C 13 - N 17 / 44. RY*( 1) C 5 1.02 1.60 0.036 16. BD ( 1) C 13 - N 17 / 66. RY*( 1) C 9 1.27 1.60 0.040 16. BD ( 1) C 13 - N 17 /120. BD*( 1) C 1 - H 2 1.08 1.18 0.032 16. BD ( 1) C 13 - N 17 /123. BD*( 1) C 1 - N 17 0.66 0.97 0.023 16. BD ( 1) C 13 - N 17 /126. BD*( 1) C 5 - H 8 1.08 1.18 0.032 16. BD ( 1) C 13 - N 17 /127. BD*( 1) C 5 - N 17 0.66 0.97 0.023 16. BD ( 1) C 13 - N 17 /130. BD*( 1) C 9 - H 12 1.08 1.18 0.032 16. BD ( 1) C 13 - N 17 /131. BD*( 1) C 9 - N 17 0.66 0.97 0.023 17. CR ( 1) C 1 / 32. RY*( 1) H 2 0.53 10.76 0.067 17. CR ( 1) C 1 / 36. RY*( 1) H 3 0.53 10.76 0.067 17. CR ( 1) C 1 / 40. RY*( 1) H 4 0.53 10.76 0.067 17. CR ( 1) C 1 /116. RY*( 7) N 17 0.51 11.08 0.067 18. CR ( 1) C 5 / 54. RY*( 1) H 6 0.53 10.76 0.067 18. CR ( 1) C 5 / 58. RY*( 1) H 7 0.53 10.76 0.067 18. CR ( 1) C 5 / 62. RY*( 1) H 8 0.53 10.76 0.067 18. CR ( 1) C 5 /116. RY*( 7) N 17 0.66 11.08 0.076 19. CR ( 1) C 9 / 76. RY*( 1) H 10 0.53 10.76 0.067 19. CR ( 1) C 9 / 80. RY*( 1) H 11 0.53 10.76 0.067 19. CR ( 1) C 9 / 84. RY*( 1) H 12 0.53 10.76 0.067 19. CR ( 1) C 9 /117. RY*( 8) N 17 0.55 11.08 0.070 20. CR ( 1) C 13 / 98. RY*( 1) H 14 0.53 10.76 0.067 20. CR ( 1) C 13 /102. RY*( 1) H 15 0.53 10.76 0.067 20. CR ( 1) C 13 /106. RY*( 1) H 16 0.53 10.76 0.067 20. CR ( 1) C 13 /117. RY*( 8) N 17 0.62 11.08 0.074 21. CR ( 1) N 17 / 24. RY*( 3) C 1 0.77 15.39 0.097 21. CR ( 1) N 17 / 46. RY*( 3) C 5 0.77 15.39 0.097 21. CR ( 1) N 17 / 68. RY*( 3) C 9 0.77 15.39 0.097 21. CR ( 1) N 17 / 90. RY*( 3) C 13 0.77 15.39 0.097 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12N) 1. BD ( 1) C 1 - H 2 1.99118 -0.71147 135(v) 2. BD ( 1) C 1 - H 3 1.99118 -0.71148 127(v) 3. BD ( 1) C 1 - H 4 1.99118 -0.71147 131(v) 4. BD ( 1) C 1 - N 17 1.98452 -0.90689 45(v),125(v),133(v),128(v) 89(v),67(v),127(g),131(g) 135(g) 5. BD ( 1) C 5 - H 6 1.99118 -0.71147 131(v) 6. BD ( 1) C 5 - H 7 1.99118 -0.71147 123(v) 7. BD ( 1) C 5 - H 8 1.99118 -0.71147 135(v) 8. BD ( 1) C 5 - N 17 1.98452 -0.90689 23(v),121(v),129(v),132(v) 67(v),89(v),123(g),135(g) 131(g) 9. BD ( 1) C 9 - H 10 1.99118 -0.71147 123(v) 10. BD ( 1) C 9 - H 11 1.99118 -0.71148 127(v) 11. BD ( 1) C 9 - H 12 1.99118 -0.71148 135(v) 12. BD ( 1) C 9 - N 17 1.98452 -0.90689 88(v),124(v),122(v),134(v) 22(v),44(v),123(g),127(g) 135(g) 13. BD ( 1) C 13 - H 14 1.99118 -0.71147 127(v) 14. BD ( 1) C 13 - H 15 1.99118 -0.71147 123(v) 15. BD ( 1) C 13 - H 16 1.99118 -0.71147 131(v) 16. BD ( 1) C 13 - N 17 1.98452 -0.90688 66(v),120(v),126(v),130(v) 44(v),22(v),127(g),123(g) 131(g) 17. CR ( 1) C 1 1.99946 -10.29142 32(v),36(v),40(v),116(v) 18. CR ( 1) C 5 1.99946 -10.29142 116(v),54(v),58(v),62(v) 19. CR ( 1) C 9 1.99946 -10.29142 117(v),76(v),80(v),84(v) 20. CR ( 1) C 13 1.99946 -10.29142 117(v),98(v),102(v),106(v) 21. CR ( 1) N 17 1.99950 -14.47989 24(v),46(v),68(v),90(v) 22. RY*( 1) C 1 0.00304 0.69103 23. RY*( 2) C 1 0.00304 0.69108 24. RY*( 3) C 1 0.00145 0.91455 25. RY*( 4) C 1 0.00027 0.83240 26. RY*( 5) C 1 0.00001 2.16225 27. RY*( 6) C 1 0.00001 1.85523 28. RY*( 7) C 1 0.00002 2.13659 29. RY*( 8) C 1 0.00001 1.96150 30. RY*( 9) C 1 0.00001 2.03109 31. RY*( 10) C 1 0.00000 3.88447 32. RY*( 1) H 2 0.00050 0.46976 33. RY*( 2) H 2 0.00005 2.16723 34. RY*( 3) H 2 0.00005 2.16327 35. RY*( 4) H 2 0.00000 2.77243 36. RY*( 1) H 3 0.00050 0.46973 37. RY*( 2) H 3 0.00006 2.17046 38. RY*( 3) H 3 0.00005 2.16002 39. RY*( 4) H 3 0.00000 2.77246 40. RY*( 1) H 4 0.00050 0.46975 41. RY*( 2) H 4 0.00005 2.16679 42. RY*( 3) H 4 0.00005 2.16369 43. RY*( 4) H 4 0.00000 2.77245 44. RY*( 1) C 5 0.00304 0.69102 45. RY*( 2) C 5 0.00304 0.69105 46. RY*( 3) C 5 0.00145 0.91455 47. RY*( 4) C 5 0.00027 0.83235 48. RY*( 5) C 5 0.00001 2.19863 49. RY*( 6) C 5 0.00001 1.81867 50. RY*( 7) C 5 0.00001 2.11238 51. RY*( 8) C 5 0.00001 1.98816 52. RY*( 9) C 5 0.00002 2.02883 53. RY*( 10) C 5 0.00000 3.88455 54. RY*( 1) H 6 0.00050 0.46976 55. RY*( 2) H 6 0.00006 2.16859 56. RY*( 3) H 6 0.00005 2.16189 57. RY*( 4) H 6 0.00000 2.77247 58. RY*( 1) H 7 0.00050 0.46975 59. RY*( 2) H 7 0.00006 2.17047 60. RY*( 3) H 7 0.00005 2.16003 61. RY*( 4) H 7 0.00000 2.77246 62. RY*( 1) H 8 0.00050 0.46975 63. RY*( 2) H 8 0.00005 2.16825 64. RY*( 3) H 8 0.00005 2.16221 65. RY*( 4) H 8 0.00000 2.77248 66. RY*( 1) C 9 0.00304 0.69099 67. RY*( 2) C 9 0.00304 0.69100 68. RY*( 3) C 9 0.00145 0.91451 69. RY*( 4) C 9 0.00027 0.83245 70. RY*( 5) C 9 0.00002 2.13730 71. RY*( 6) C 9 0.00001 1.83532 72. RY*( 7) C 9 0.00001 2.17715 73. RY*( 8) C 9 0.00001 1.85522 74. RY*( 9) C 9 0.00001 2.14176 75. RY*( 10) C 9 0.00000 3.88443 76. RY*( 1) H 10 0.00050 0.46975 77. RY*( 2) H 10 0.00005 2.16283 78. RY*( 3) H 10 0.00005 2.16766 79. RY*( 4) H 10 0.00000 2.77244 80. RY*( 1) H 11 0.00050 0.46974 81. RY*( 2) H 11 0.00005 2.16328 82. RY*( 3) H 11 0.00005 2.16719 83. RY*( 4) H 11 0.00000 2.77247 84. RY*( 1) H 12 0.00050 0.46975 85. RY*( 2) H 12 0.00006 2.17046 86. RY*( 3) H 12 0.00005 2.16002 87. RY*( 4) H 12 0.00000 2.77245 88. RY*( 1) C 13 0.00304 0.69104 89. RY*( 2) C 13 0.00304 0.69110 90. RY*( 3) C 13 0.00145 0.91454 91. RY*( 4) C 13 0.00027 0.83238 92. RY*( 5) C 13 0.00002 2.12693 93. RY*( 6) C 13 0.00001 1.82111 94. RY*( 7) C 13 0.00001 2.19178 95. RY*( 8) C 13 0.00001 1.86760 96. RY*( 9) C 13 0.00001 2.13917 97. RY*( 10) C 13 0.00000 3.88452 98. RY*( 1) H 14 0.00050 0.46975 99. RY*( 2) H 14 0.00005 2.16218 100. RY*( 3) H 14 0.00005 2.16830 101. RY*( 4) H 14 0.00000 2.77247 102. RY*( 1) H 15 0.00050 0.46974 103. RY*( 2) H 15 0.00005 2.16263 104. RY*( 3) H 15 0.00005 2.16785 105. RY*( 4) H 15 0.00000 2.77246 106. RY*( 1) H 16 0.00050 0.46975 107. RY*( 2) H 16 0.00006 2.17046 108. RY*( 3) H 16 0.00005 2.16003 109. RY*( 4) H 16 0.00000 2.77245 110. RY*( 1) N 17 0.00070 1.71283 111. RY*( 2) N 17 0.00070 1.71283 112. RY*( 3) N 17 0.00062 1.57255 113. RY*( 4) N 17 0.00058 2.12422 114. RY*( 5) N 17 0.00058 2.12416 115. RY*( 6) N 17 0.00058 2.12425 116. RY*( 7) N 17 0.00022 0.79014 117. RY*( 8) N 17 0.00022 0.79027 118. RY*( 9) N 17 0.00022 0.79016 119. RY*( 10) N 17 0.00000 3.84423 120. BD*( 1) C 1 - H 2 0.00459 0.27810 121. BD*( 1) C 1 - H 3 0.00459 0.27811 122. BD*( 1) C 1 - H 4 0.00458 0.27810 123. BD*( 1) C 1 - N 17 0.01803 0.06160 124. BD*( 1) C 5 - H 6 0.00459 0.27811 125. BD*( 1) C 5 - H 7 0.00459 0.27811 126. BD*( 1) C 5 - H 8 0.00459 0.27811 127. BD*( 1) C 5 - N 17 0.01803 0.06160 128. BD*( 1) C 9 - H 10 0.00458 0.27810 129. BD*( 1) C 9 - H 11 0.00459 0.27811 130. BD*( 1) C 9 - H 12 0.00459 0.27810 131. BD*( 1) C 9 - N 17 0.01803 0.06159 132. BD*( 1) C 13 - H 14 0.00459 0.27811 133. BD*( 1) C 13 - H 15 0.00459 0.27812 134. BD*( 1) C 13 - H 16 0.00458 0.27811 135. BD*( 1) C 13 - N 17 0.01803 0.06159 ------------------------------- Total Lewis 41.82962 ( 99.5943%) Valence non-Lewis 0.12715 ( 0.3027%) Rydberg non-Lewis 0.04323 ( 0.1029%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 1.00000 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 --- -20.0559 -13.9448 -0.0008 -0.0005 0.0002 13.5215 Low frequencies --- 178.0847 279.8191 284.6773 Diagonal vibrational polarizability: 1.4011410 1.4020320 1.4009242 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 -- 178.0793 279.7859 284.6653 Red. masses -- 1.0080 1.0334 1.0330 Frc consts -- 0.0188 0.0477 0.0493 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.02 -0.01 0.02 0.00 0.00 2 1 0.14 -0.19 0.16 -0.11 0.15 -0.11 -0.18 0.27 -0.23 3 1 -0.29 0.01 0.01 0.16 0.02 -0.01 0.42 -0.01 -0.01 4 1 0.15 0.18 -0.17 -0.12 -0.11 0.07 -0.19 -0.24 0.23 5 6 0.00 0.00 0.00 0.02 -0.02 -0.01 0.02 -0.01 0.00 6 1 -0.16 -0.22 -0.13 0.16 0.18 0.08 -0.20 -0.29 -0.18 7 1 0.30 -0.02 -0.01 -0.24 -0.01 0.01 0.42 -0.03 -0.01 8 1 -0.13 0.23 0.13 0.14 -0.22 -0.12 -0.16 0.30 0.18 9 6 0.00 0.00 0.00 0.00 0.00 0.03 -0.02 -0.02 0.00 10 1 -0.14 -0.17 0.15 0.05 0.03 0.00 0.01 0.03 -0.04 11 1 0.15 0.20 0.11 -0.05 -0.03 0.01 -0.08 -0.08 -0.03 12 1 -0.01 -0.02 -0.27 0.00 0.01 0.10 0.00 -0.03 0.09 13 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.03 0.00 14 1 0.14 -0.23 -0.13 0.21 -0.37 -0.22 0.00 -0.01 -0.02 15 1 -0.15 0.21 -0.17 -0.23 0.32 -0.27 -0.06 0.06 -0.03 16 1 0.01 0.03 0.31 0.02 0.04 0.47 0.00 0.05 0.06 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 5 6 A A A Frequencies -- 289.9475 359.4899 361.6676 Red. masses -- 1.0330 2.3381 2.3459 Frc consts -- 0.0512 0.1780 0.1808 IR Inten -- 0.0002 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.01 0.13 0.09 -0.08 0.12 -0.10 0.08 2 1 0.13 -0.15 0.10 0.16 0.01 -0.25 0.16 -0.16 0.07 3 1 -0.22 0.04 0.00 0.18 0.20 -0.02 0.17 -0.21 0.01 4 1 0.14 0.17 -0.16 0.17 0.15 -0.08 0.16 -0.03 0.24 5 6 -0.02 -0.02 -0.01 -0.12 0.11 0.06 -0.13 -0.10 -0.06 6 1 -0.09 -0.12 -0.06 -0.16 0.06 0.23 -0.18 -0.17 -0.04 7 1 0.10 -0.04 0.00 -0.15 0.21 -0.02 -0.18 -0.20 0.04 8 1 -0.08 0.08 0.02 -0.17 0.19 0.05 -0.18 -0.06 -0.23 9 6 0.00 0.00 0.00 -0.07 -0.08 0.14 0.08 0.11 0.11 10 1 0.26 0.32 -0.29 -0.06 -0.15 0.19 0.24 0.04 0.15 11 1 -0.27 -0.36 -0.21 -0.23 -0.01 0.18 0.08 0.18 0.15 12 1 0.02 0.05 0.49 0.00 -0.19 0.19 0.01 0.22 0.15 13 6 0.00 0.00 0.03 0.06 -0.11 -0.12 -0.07 0.09 -0.13 14 1 0.06 -0.06 -0.01 0.05 -0.19 -0.16 -0.24 0.03 -0.17 15 1 -0.05 0.05 -0.01 0.22 -0.05 -0.18 -0.06 0.16 -0.19 16 1 0.01 0.01 0.13 -0.02 -0.22 -0.14 0.01 0.20 -0.19 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 9 A A A Frequencies -- 454.0452 455.3830 456.5458 Red. masses -- 2.3577 2.3618 2.3648 Frc consts -- 0.2864 0.2886 0.2904 IR Inten -- 0.2334 0.2475 0.2503 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.11 0.08 -0.03 -0.02 0.14 -0.08 0.12 0.04 2 1 0.15 -0.01 -0.08 -0.04 0.04 0.33 -0.14 0.23 0.06 3 1 0.18 0.14 0.11 -0.07 -0.23 0.02 -0.15 0.25 0.11 4 1 0.17 0.21 0.16 -0.06 -0.05 0.24 -0.16 0.01 -0.18 5 6 0.08 -0.11 0.03 -0.04 -0.02 -0.15 -0.09 -0.10 0.10 6 1 0.15 -0.04 -0.22 -0.08 -0.07 -0.22 -0.15 -0.18 0.18 7 1 0.16 -0.24 0.14 -0.08 -0.19 0.00 -0.17 -0.15 0.16 8 1 0.15 -0.22 0.06 -0.06 -0.01 -0.33 -0.16 -0.02 -0.10 9 6 -0.10 0.10 -0.09 -0.13 -0.05 0.02 0.07 -0.12 -0.09 10 1 -0.18 0.19 -0.17 -0.27 -0.07 0.05 -0.13 -0.01 -0.16 11 1 0.07 -0.02 -0.16 -0.30 -0.04 0.03 0.15 -0.23 -0.15 12 1 -0.13 0.13 -0.17 0.03 -0.29 0.04 0.11 -0.19 -0.16 13 6 -0.03 -0.12 -0.08 0.17 0.01 0.00 0.04 0.09 -0.10 14 1 -0.06 -0.23 -0.14 0.29 0.01 0.00 -0.19 -0.01 -0.16 15 1 0.21 -0.04 -0.16 0.26 -0.01 0.01 0.09 0.19 -0.19 16 1 -0.14 -0.26 -0.13 0.05 -0.14 0.03 0.13 0.19 -0.19 17 7 -0.10 0.05 0.10 0.04 0.14 -0.03 0.10 -0.01 0.11 10 11 12 A A A Frequencies -- 735.8663 938.6923 939.4240 Red. masses -- 3.9983 2.6824 2.6805 Frc consts -- 1.2756 1.3926 1.3938 IR Inten -- 0.0000 21.9521 21.7911 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.17 0.20 0.05 0.10 0.13 0.00 0.07 -0.01 2 1 0.02 0.16 0.18 -0.03 0.25 0.23 0.03 0.07 0.24 3 1 0.01 0.15 0.19 -0.08 0.10 0.13 -0.02 -0.30 -0.23 4 1 0.01 0.16 0.18 -0.08 -0.09 -0.12 -0.01 0.07 0.24 5 6 0.00 0.13 -0.23 0.04 -0.05 0.00 0.00 -0.11 0.21 6 1 -0.01 0.13 -0.21 -0.04 -0.15 0.39 0.02 -0.09 0.09 7 1 0.00 0.11 -0.22 -0.08 0.18 -0.20 0.00 -0.10 0.21 8 1 0.01 0.12 -0.21 -0.07 0.13 -0.03 -0.02 -0.09 0.09 9 6 0.21 -0.16 0.01 -0.16 0.13 -0.04 0.10 -0.04 -0.04 10 1 0.19 -0.16 0.00 0.02 -0.01 0.06 0.10 -0.18 0.08 11 1 0.19 -0.15 0.02 -0.23 0.21 0.01 -0.27 0.15 0.05 12 1 0.20 -0.15 0.01 -0.12 0.07 0.06 0.22 -0.20 0.10 13 6 -0.22 -0.14 0.02 -0.03 -0.08 -0.02 -0.10 -0.03 -0.04 14 1 -0.20 -0.13 0.03 -0.08 0.07 0.06 0.29 0.12 0.04 15 1 -0.20 -0.14 0.01 -0.37 -0.15 0.05 -0.12 -0.17 0.08 16 1 -0.21 -0.12 0.02 0.21 0.22 0.03 -0.24 -0.18 0.11 17 7 0.00 0.00 0.00 0.16 -0.14 -0.11 0.00 0.15 -0.18 13 14 15 A A A Frequencies -- 940.3314 1075.0525 1076.0293 Red. masses -- 2.6849 1.1945 1.1936 Frc consts -- 1.3987 0.8134 0.8143 IR Inten -- 21.7351 0.0027 0.0028 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.11 0.13 0.05 0.04 -0.03 0.04 0.01 -0.01 2 1 0.07 -0.11 -0.14 -0.01 0.21 0.34 -0.03 0.14 0.17 3 1 0.10 0.09 0.12 -0.13 -0.21 -0.18 -0.09 -0.06 -0.05 4 1 0.07 0.25 0.23 -0.10 -0.16 0.01 -0.06 -0.12 -0.07 5 6 -0.05 -0.05 0.01 0.02 -0.04 -0.03 -0.08 -0.01 0.00 6 1 0.08 0.11 -0.03 0.01 -0.04 0.24 0.11 0.23 -0.26 7 1 0.09 0.17 -0.21 -0.04 0.18 -0.23 0.18 0.04 -0.07 8 1 0.05 -0.15 0.39 -0.05 0.08 0.11 0.09 -0.23 0.36 9 6 0.02 -0.08 -0.02 -0.04 -0.04 0.02 0.02 0.02 -0.05 10 1 0.35 -0.18 0.02 0.16 0.03 -0.06 0.05 -0.16 0.10 11 1 0.08 0.06 0.06 0.24 -0.05 0.02 -0.29 0.18 0.03 12 1 -0.18 0.23 0.05 -0.23 0.25 -0.04 0.14 -0.14 0.13 13 6 0.17 0.11 -0.05 -0.03 0.05 0.04 0.02 -0.02 0.07 14 1 0.26 0.19 0.00 0.03 -0.16 -0.08 -0.38 -0.20 -0.03 15 1 -0.04 -0.02 0.07 0.38 0.13 -0.05 0.12 0.20 -0.13 16 1 0.13 0.06 0.05 -0.26 -0.24 -0.07 0.15 0.12 -0.17 17 7 -0.18 -0.12 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 1077.2783 1182.0282 1183.7536 Red. masses -- 1.1939 1.3073 1.3052 Frc consts -- 0.8164 1.0762 1.0776 IR Inten -- 0.0056 0.0002 0.0007 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.05 -0.04 0.06 0.04 -0.04 -0.06 0.05 -0.04 2 1 0.09 -0.17 0.04 0.01 0.19 0.31 0.08 -0.16 0.00 3 1 0.10 -0.28 -0.23 -0.13 -0.19 -0.18 0.10 -0.20 -0.18 4 1 0.05 0.20 0.37 -0.09 -0.15 0.02 0.03 0.19 0.30 5 6 0.00 -0.05 -0.03 -0.05 0.05 0.03 0.06 0.05 0.03 6 1 0.04 0.01 0.22 0.01 0.13 -0.33 -0.09 -0.15 0.02 7 1 -0.01 0.22 -0.27 0.11 -0.16 0.21 -0.11 -0.15 0.22 8 1 -0.03 0.03 0.20 0.08 -0.16 0.02 -0.02 0.13 -0.34 9 6 0.03 0.04 0.06 -0.03 -0.04 0.06 -0.04 -0.05 -0.05 10 1 -0.36 0.22 -0.06 0.00 0.15 -0.10 0.32 -0.17 0.02 11 1 0.08 -0.22 -0.09 0.32 -0.18 -0.01 0.00 0.17 0.07 12 1 0.15 -0.19 -0.13 -0.19 0.18 -0.12 -0.18 0.20 0.10 13 6 0.02 -0.03 0.01 0.03 -0.05 -0.05 0.03 -0.04 0.06 14 1 -0.17 -0.02 0.02 0.01 0.16 0.07 -0.33 -0.15 0.01 15 1 -0.11 0.03 -0.04 -0.33 -0.14 0.04 0.01 0.15 -0.10 16 1 0.17 0.15 -0.04 0.21 0.17 0.08 0.20 0.15 -0.13 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 1304.3517 1305.6937 1306.4010 Red. masses -- 2.0754 2.0725 2.0686 Frc consts -- 2.0804 2.0818 2.0801 IR Inten -- 1.1265 1.1172 1.0443 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.05 0.03 0.01 -0.07 0.08 0.08 0.04 0.02 2 1 0.09 -0.23 -0.11 -0.12 0.07 -0.28 -0.01 0.20 0.16 3 1 0.20 -0.08 -0.05 0.00 0.24 0.26 -0.21 -0.08 -0.05 4 1 0.04 0.19 0.13 0.09 0.02 -0.30 -0.12 -0.22 -0.08 5 6 -0.07 0.07 0.05 0.01 -0.04 0.05 0.08 0.06 0.04 6 1 -0.02 0.11 -0.35 0.03 0.00 0.00 -0.16 -0.25 -0.03 7 1 0.20 -0.15 0.21 -0.01 0.07 -0.04 -0.21 -0.13 0.23 8 1 0.13 -0.26 -0.04 -0.04 0.03 -0.03 0.01 0.11 -0.35 9 6 -0.04 0.04 0.05 -0.01 -0.05 0.09 0.07 0.07 0.04 10 1 -0.06 0.13 -0.03 -0.02 0.24 -0.16 -0.33 0.08 0.06 11 1 0.12 -0.16 -0.06 0.27 -0.19 0.01 -0.18 -0.19 -0.11 12 1 0.01 -0.06 -0.14 -0.15 0.12 -0.23 0.24 -0.22 -0.11 13 6 -0.06 0.07 0.05 0.02 -0.05 0.09 0.05 0.04 0.04 14 1 0.13 -0.22 -0.12 -0.30 -0.15 0.03 -0.11 -0.13 -0.05 15 1 0.35 0.07 0.02 0.01 0.24 -0.17 0.06 0.10 -0.02 16 1 -0.25 -0.18 -0.12 0.16 0.12 -0.24 -0.03 -0.07 -0.12 17 7 0.15 -0.13 -0.10 -0.01 0.13 -0.18 -0.17 -0.13 -0.08 22 23 24 A A A Frequencies -- 1452.9457 1454.6174 1455.5217 Red. masses -- 1.1443 1.1448 1.1447 Frc consts -- 1.4233 1.4272 1.4289 IR Inten -- 5.2015 5.7406 5.1943 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.02 0.00 -0.04 -0.04 0.01 0.04 0.05 2 1 -0.03 0.06 0.11 -0.10 0.18 0.27 0.08 -0.15 -0.30 3 1 0.00 0.09 0.04 0.02 0.30 0.16 -0.05 -0.30 -0.16 4 1 0.03 0.04 0.09 0.13 0.16 0.25 -0.13 -0.17 -0.28 5 6 0.01 -0.02 0.04 0.00 0.04 -0.06 0.00 0.00 -0.01 6 1 0.06 0.05 -0.25 -0.13 -0.13 0.38 -0.02 -0.02 0.09 7 1 -0.03 0.20 -0.16 0.00 -0.33 0.27 -0.02 -0.05 0.04 8 1 -0.08 0.09 -0.23 0.14 -0.14 0.35 0.01 -0.01 0.08 9 6 -0.01 0.02 0.00 -0.02 0.02 0.00 -0.07 0.05 -0.01 10 1 0.07 -0.05 0.04 0.14 -0.06 0.05 0.38 -0.18 0.14 11 1 0.06 -0.05 -0.04 0.15 -0.10 -0.06 0.39 -0.19 -0.12 12 1 0.06 -0.09 0.01 0.09 -0.15 0.00 0.23 -0.38 0.06 13 6 -0.08 -0.05 0.00 -0.02 -0.01 0.01 0.00 -0.01 0.00 14 1 0.43 0.19 0.12 0.09 0.03 0.02 0.02 0.02 0.02 15 1 0.44 0.14 -0.18 0.10 0.05 -0.05 0.01 0.01 -0.02 16 1 0.29 0.39 -0.03 0.07 0.09 -0.04 0.03 0.04 0.00 17 7 -0.03 -0.02 0.01 -0.01 0.00 -0.03 -0.02 0.03 0.01 25 26 27 A A A Frequencies -- 1485.4055 1486.5021 1487.9491 Red. masses -- 1.0442 1.0437 1.0437 Frc consts -- 1.3574 1.3588 1.3615 IR Inten -- 0.0446 0.0011 0.0229 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.01 -0.03 0.01 0.00 -0.01 0.02 -0.02 2 1 0.12 -0.17 -0.06 0.07 -0.09 0.25 0.18 -0.25 0.16 3 1 -0.20 0.14 0.07 0.37 0.00 -0.01 0.12 0.16 0.07 4 1 -0.17 -0.20 0.22 -0.01 0.01 -0.24 -0.18 -0.20 0.02 5 6 -0.03 -0.02 -0.01 -0.01 0.00 0.00 0.02 -0.02 -0.02 6 1 0.20 0.28 0.23 0.04 0.06 0.06 0.16 0.17 -0.13 7 1 0.33 -0.13 0.07 0.09 -0.03 0.02 -0.29 -0.14 0.12 8 1 -0.12 0.13 -0.17 -0.02 0.02 -0.04 -0.18 0.33 0.24 9 6 0.01 0.01 -0.01 0.02 0.03 0.01 -0.01 -0.01 0.03 10 1 -0.08 -0.08 0.07 0.04 -0.24 0.22 0.29 0.15 -0.14 11 1 0.03 -0.06 -0.04 -0.21 -0.33 -0.19 -0.21 0.04 0.05 12 1 -0.02 0.06 0.08 -0.10 0.16 -0.20 0.03 -0.11 -0.37 13 6 0.00 -0.01 0.03 0.02 -0.03 -0.01 -0.01 0.01 0.00 14 1 0.27 0.00 0.02 -0.14 0.33 0.19 0.01 -0.12 -0.07 15 1 -0.28 0.17 -0.11 0.00 0.24 -0.22 0.03 -0.11 0.10 16 1 -0.04 -0.07 -0.42 -0.11 -0.16 0.15 0.05 0.07 0.00 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1500.7673 1502.1118 1511.5820 Red. masses -- 1.0356 1.0348 1.1751 Frc consts -- 1.3743 1.3757 1.5819 IR Inten -- 0.0940 0.0345 0.0642 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.01 0.02 0.02 -0.01 0.00 0.04 0.05 2 1 -0.13 0.17 -0.26 0.13 -0.20 -0.09 0.09 -0.14 -0.21 3 1 -0.28 -0.12 -0.06 -0.20 0.14 0.07 0.03 -0.26 -0.13 4 1 0.09 0.10 0.11 -0.18 -0.22 0.22 -0.11 -0.13 -0.27 5 6 -0.02 -0.01 -0.01 -0.01 0.02 0.01 0.00 0.03 -0.05 6 1 0.15 0.21 0.23 -0.14 -0.15 0.12 -0.11 -0.10 0.22 7 1 0.28 -0.13 0.08 0.20 0.10 -0.09 -0.06 -0.21 0.17 8 1 -0.08 0.09 -0.14 0.15 -0.26 -0.15 0.10 -0.09 0.28 9 6 0.01 0.01 0.02 -0.01 -0.02 0.02 0.05 -0.04 0.00 10 1 0.12 -0.09 0.08 0.18 0.22 -0.20 -0.27 0.11 -0.09 11 1 -0.25 -0.18 -0.09 -0.09 0.20 0.12 -0.22 0.13 0.09 12 1 -0.08 0.09 -0.27 0.07 -0.15 -0.20 -0.14 0.26 0.01 13 6 -0.01 0.01 -0.02 0.01 -0.02 -0.01 -0.05 -0.03 0.01 14 1 -0.14 -0.10 -0.07 -0.17 0.27 0.15 0.28 0.09 0.07 15 1 0.27 -0.20 0.14 0.12 0.15 -0.15 0.20 0.09 -0.11 16 1 0.10 0.16 0.28 -0.07 -0.09 0.24 0.16 0.22 -0.07 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1531.2092 1531.4267 1531.7867 Red. masses -- 1.0584 1.0579 1.0581 Frc consts -- 1.4620 1.4619 1.4628 IR Inten -- 53.0675 53.1936 53.8217 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 0.01 -0.01 0.01 -0.02 -0.01 0.01 2 1 0.02 -0.01 0.16 -0.19 0.27 -0.24 -0.10 0.16 0.16 3 1 0.21 -0.01 -0.01 -0.24 -0.19 -0.10 0.28 -0.17 -0.09 4 1 0.01 0.02 -0.16 0.18 0.22 0.09 0.15 0.18 -0.28 5 6 -0.01 -0.02 -0.01 0.01 -0.01 -0.01 -0.02 0.01 0.00 6 1 0.21 0.28 0.16 0.10 0.12 -0.15 -0.01 0.01 0.20 7 1 0.18 -0.19 0.14 -0.23 -0.10 0.10 0.29 0.03 -0.05 8 1 -0.16 0.23 -0.11 -0.12 0.22 0.18 0.04 -0.11 -0.23 9 6 -0.01 -0.02 -0.02 -0.01 0.00 0.01 -0.01 -0.01 0.02 10 1 -0.20 0.18 -0.15 0.09 0.12 -0.10 0.27 0.20 -0.19 11 1 0.28 0.26 0.15 -0.06 0.11 0.06 -0.16 0.17 0.11 12 1 0.11 -0.13 0.32 0.04 -0.09 -0.10 0.08 -0.19 -0.28 13 6 0.01 0.00 -0.02 0.01 -0.02 0.01 0.00 0.01 0.01 14 1 -0.20 0.11 0.05 0.03 0.30 0.18 0.21 -0.10 -0.06 15 1 0.21 0.01 -0.03 -0.11 0.29 -0.25 -0.18 -0.01 0.03 16 1 -0.01 0.00 0.28 -0.16 -0.22 -0.06 0.03 0.02 -0.27 17 7 -0.03 -0.03 -0.03 0.03 -0.04 0.02 -0.04 -0.01 0.04 34 35 36 A A A Frequencies -- 3089.1638 3089.4005 3089.6286 Red. masses -- 1.0303 1.0303 1.0304 Frc consts -- 5.7929 5.7940 5.7949 IR Inten -- 1.0554 1.0703 1.0586 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 -0.02 -0.03 2 1 0.05 0.03 -0.01 -0.16 -0.10 0.02 0.39 0.24 -0.05 3 1 0.00 -0.04 0.07 0.00 0.10 -0.16 0.00 -0.23 0.39 4 1 -0.06 0.04 0.00 0.16 -0.12 0.01 -0.36 0.27 -0.02 5 6 0.00 -0.01 0.03 0.00 -0.01 0.02 0.00 0.00 -0.01 6 1 -0.29 0.22 0.00 -0.25 0.19 0.00 0.09 -0.07 0.00 7 1 -0.02 -0.25 -0.27 -0.02 -0.22 -0.24 0.01 0.06 0.07 8 1 0.31 0.19 -0.02 0.28 0.17 -0.02 -0.09 -0.05 0.01 9 6 0.00 0.00 0.00 0.02 -0.02 0.00 0.02 -0.02 0.00 10 1 0.00 0.00 0.01 0.03 0.23 0.28 0.03 0.21 0.25 11 1 0.00 0.00 0.00 0.01 0.17 -0.31 0.01 0.17 -0.30 12 1 -0.01 -0.01 0.00 -0.29 -0.20 0.03 -0.28 -0.19 0.03 13 6 -0.03 -0.02 0.00 0.02 0.01 0.00 0.00 0.00 0.00 14 1 -0.01 0.21 -0.38 0.01 -0.12 0.22 0.00 0.00 -0.01 15 1 0.01 0.28 0.33 -0.01 -0.16 -0.19 0.00 0.00 0.00 16 1 0.34 -0.28 0.01 -0.19 0.15 -0.01 0.01 -0.01 0.00 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 3098.0783 3190.3700 3190.6808 Red. masses -- 1.0325 1.1089 1.1088 Frc consts -- 5.8390 6.6498 6.6509 IR Inten -- 0.0005 0.0002 0.0011 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.02 0.01 0.01 -0.01 -0.01 0.03 -0.03 2 1 -0.25 -0.15 0.03 -0.11 -0.07 0.01 -0.08 -0.04 0.00 3 1 0.00 0.15 -0.25 0.00 -0.05 0.09 0.00 -0.20 0.33 4 1 0.23 -0.18 0.01 -0.02 0.02 0.00 0.24 -0.17 0.01 5 6 0.00 0.01 -0.02 0.04 -0.03 -0.02 -0.01 -0.05 -0.03 6 1 0.23 -0.17 0.00 -0.37 0.28 -0.01 -0.15 0.10 -0.01 7 1 0.02 0.19 0.21 0.02 0.17 0.19 0.03 0.35 0.39 8 1 -0.24 -0.15 0.02 -0.17 -0.12 0.01 0.29 0.18 -0.03 9 6 0.02 -0.01 0.00 -0.02 -0.03 0.03 0.02 0.02 0.02 10 1 0.02 0.19 0.22 -0.01 -0.04 -0.04 -0.02 -0.19 -0.22 11 1 0.00 0.14 -0.26 0.00 0.19 -0.34 0.00 0.03 -0.04 12 1 -0.25 -0.16 0.03 0.28 0.18 -0.02 -0.20 -0.13 0.02 13 6 -0.02 -0.01 0.00 -0.03 0.05 -0.01 0.01 -0.01 0.04 14 1 -0.01 0.14 -0.25 0.00 -0.14 0.27 -0.01 0.17 -0.30 15 1 0.01 0.18 0.21 -0.01 -0.12 -0.15 0.00 -0.13 -0.14 16 1 0.22 -0.18 0.01 0.38 -0.31 0.01 -0.12 0.10 0.00 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 3190.8909 3191.4697 3191.7445 Red. masses -- 1.1088 1.1101 1.1101 Frc consts -- 6.6515 6.6617 6.6630 IR Inten -- 0.0008 0.0005 0.0010 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.00 0.02 0.04 -0.04 0.04 -0.02 0.01 2 1 0.36 0.23 -0.05 -0.33 -0.20 0.04 -0.20 -0.13 0.03 3 1 -0.01 0.02 -0.03 0.00 -0.24 0.40 0.01 0.08 -0.13 4 1 0.31 -0.24 0.02 0.07 -0.04 0.00 -0.30 0.23 -0.02 5 6 0.03 0.00 0.00 -0.01 0.03 0.02 -0.05 -0.01 -0.01 6 1 -0.15 0.12 0.00 0.18 -0.13 0.00 0.22 -0.18 0.00 7 1 0.00 -0.03 -0.04 -0.02 -0.17 -0.19 0.00 0.10 0.11 8 1 -0.21 -0.13 0.02 -0.03 -0.01 0.00 0.38 0.23 -0.03 9 6 0.01 0.02 0.04 -0.03 -0.04 0.03 0.01 0.02 0.04 10 1 -0.03 -0.24 -0.28 0.00 0.00 0.01 -0.03 -0.25 -0.30 11 1 0.01 0.11 -0.19 0.00 0.19 -0.36 0.01 0.10 -0.18 12 1 -0.13 -0.09 0.02 0.34 0.23 -0.03 -0.15 -0.10 0.02 13 6 0.01 -0.03 -0.05 0.02 -0.03 -0.01 -0.01 0.01 -0.05 14 1 0.01 -0.13 0.22 0.00 0.04 -0.08 0.01 -0.19 0.33 15 1 0.02 0.30 0.36 0.01 0.14 0.18 0.01 0.18 0.20 16 1 -0.17 0.13 -0.01 -0.25 0.20 -0.01 0.08 -0.07 0.00 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 3196.6435 3196.7158 3196.8919 Red. masses -- 1.1088 1.1088 1.1088 Frc consts -- 6.6755 6.6756 6.6766 IR Inten -- 0.7928 0.7919 0.7884 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 -0.04 -0.05 0.00 0.00 -0.04 0.01 0.00 2 1 -0.20 -0.12 0.02 0.30 0.19 -0.04 0.21 0.13 -0.03 3 1 0.00 -0.26 0.44 -0.01 0.02 -0.04 -0.01 -0.02 0.04 4 1 0.23 -0.16 0.01 0.26 -0.20 0.02 0.22 -0.17 0.02 5 6 0.00 0.02 0.01 -0.04 0.03 0.02 -0.04 -0.03 -0.02 6 1 0.11 -0.08 0.00 0.37 -0.28 0.01 0.08 -0.07 0.00 7 1 -0.01 -0.14 -0.16 -0.02 -0.17 -0.19 0.01 0.22 0.25 8 1 -0.09 -0.05 0.01 0.17 0.11 -0.01 0.37 0.23 -0.03 9 6 0.02 0.03 -0.03 -0.01 -0.01 0.04 -0.03 -0.04 -0.04 10 1 0.01 0.02 0.01 -0.02 -0.14 -0.16 0.04 0.31 0.37 11 1 0.00 -0.18 0.33 0.01 0.14 -0.26 -0.01 -0.07 0.11 12 1 -0.29 -0.19 0.03 0.09 0.06 0.00 0.30 0.20 -0.04 13 6 -0.02 0.03 -0.03 -0.02 0.04 0.03 0.00 0.00 -0.04 14 1 0.01 -0.18 0.33 0.00 0.05 -0.07 0.01 -0.14 0.24 15 1 0.00 0.02 0.01 -0.02 -0.26 -0.31 0.01 0.18 0.20 16 1 0.27 -0.22 0.01 0.26 -0.21 0.02 0.02 -0.02 0.00 17 7 0.00 0.00 0.00 0.00 0.00 0.00 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 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 7 and mass 14.00307 Molecular mass: 74.09697 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 390.82005 390.82767 390.83320 X 0.99997 -0.00528 -0.00514 Y 0.00523 0.99994 -0.00915 Z 0.00519 0.00912 0.99994 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22162 0.22162 0.22161 Rotational constants (GHZ): 4.61783 4.61774 4.61768 Zero-point vibrational energy 430823.2 (Joules/Mol) 102.96922 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 256.22 402.55 409.57 417.17 517.23 (Kelvin) 520.36 653.27 655.19 656.87 1058.75 1350.57 1351.62 1352.93 1546.76 1548.16 1549.96 1700.67 1703.16 1876.67 1878.60 1879.62 2090.46 2092.87 2094.17 2137.16 2138.74 2140.82 2159.27 2161.20 2174.83 2203.07 2203.38 2203.90 4444.61 4444.95 4445.28 4457.44 4590.23 4590.67 4590.97 4591.81 4592.20 4599.25 4599.36 4599.61 Zero-point correction= 0.164092 (Hartree/Particle) Thermal correction to Energy= 0.170767 Thermal correction to Enthalpy= 0.171711 Thermal correction to Gibbs Free Energy= 0.135123 Sum of electronic and zero-point Energies= -214.017182 Sum of electronic and thermal Energies= -214.010508 Sum of electronic and thermal Enthalpies= -214.009563 Sum of electronic and thermal Free Energies= -214.046151 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.158 24.892 77.004 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.824 Rotational 0.889 2.981 25.593 Vibrational 105.380 18.931 12.587 Vibration 1 0.629 1.869 2.348 Vibration 2 0.680 1.711 1.535 Vibration 3 0.683 1.702 1.505 Vibration 4 0.686 1.692 1.474 Vibration 5 0.734 1.556 1.124 Vibration 6 0.736 1.551 1.115 Vibration 7 0.812 1.352 0.784 Vibration 8 0.814 1.349 0.780 Vibration 9 0.815 1.346 0.776 Q Log10(Q) Ln(Q) Total Bot 0.704140D-62 -62.152341 -143.111054 Total V=0 0.211120D+14 13.324529 30.680862 Vib (Bot) 0.321129D-74 -74.493320 -171.527208 Vib (Bot) 1 0.112862D+01 0.052546 0.120992 Vib (Bot) 2 0.687252D+00 -0.162884 -0.375054 Vib (Bot) 3 0.673723D+00 -0.171519 -0.394936 Vib (Bot) 4 0.659564D+00 -0.180743 -0.416177 Vib (Bot) 5 0.510036D+00 -0.292399 -0.673273 Vib (Bot) 6 0.506230D+00 -0.295653 -0.680765 Vib (Bot) 7 0.376445D+00 -0.424298 -0.976983 Vib (Bot) 8 0.374928D+00 -0.426052 -0.981021 Vib (Bot) 9 0.373617D+00 -0.427574 -0.984525 Vib (V=0) 0.962831D+01 0.983550 2.264708 Vib (V=0) 1 0.173441D+01 0.239152 0.550669 Vib (V=0) 2 0.134989D+01 0.130299 0.300024 Vib (V=0) 3 0.133899D+01 0.126777 0.291915 Vib (V=0) 4 0.132766D+01 0.123087 0.283419 Vib (V=0) 5 0.121424D+01 0.084304 0.194117 Vib (V=0) 6 0.121153D+01 0.083333 0.191880 Vib (V=0) 7 0.112587D+01 0.051488 0.118554 Vib (V=0) 8 0.112496D+01 0.051136 0.117745 Vib (V=0) 9 0.112417D+01 0.050832 0.117046 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.250701D+08 7.399156 17.037186 Rotational 0.874628D+05 4.941823 11.378968 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000031925 0.000099376 0.000069251 2 1 -0.000113402 -0.000077127 0.000007303 3 1 -0.000012709 0.000066859 -0.000130603 4 1 0.000105573 -0.000085051 0.000017538 5 6 0.000031076 0.000094336 -0.000095978 6 1 0.000100088 -0.000091801 -0.000028795 7 1 -0.000013164 0.000090560 0.000107374 8 1 -0.000117942 -0.000070703 0.000017214 9 6 0.000100095 -0.000048935 -0.000037839 10 1 0.000019096 0.000096528 0.000093161 11 1 0.000000549 0.000065757 -0.000123788 12 1 -0.000108783 -0.000089146 0.000039745 13 6 -0.000053737 -0.000018767 -0.000019716 14 1 -0.000017352 0.000034902 -0.000104254 15 1 -0.000013916 0.000074287 0.000101985 16 1 0.000085982 -0.000085822 0.000026644 17 7 -0.000023381 -0.000055254 0.000060759 ------------------------------------------------------------------- Cartesian Forces: Max 0.000130603 RMS 0.000074161 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. 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 --- 0.00121 0.00319 0.00328 0.00340 0.01061 Eigenvalues --- 0.01076 0.01698 0.01708 0.01717 0.05290 Eigenvalues --- 0.06361 0.06369 0.06380 0.06845 0.06854 Eigenvalues --- 0.06869 0.07897 0.07901 0.10807 0.10811 Eigenvalues --- 0.10827 0.11192 0.11199 0.11216 0.13238 Eigenvalues --- 0.13243 0.19556 0.19579 0.19597 0.23936 Eigenvalues --- 0.42147 0.42169 0.42208 0.61932 0.67086 Eigenvalues --- 0.67137 0.67168 0.77991 0.78002 0.78012 Eigenvalues --- 0.90663 0.90718 0.90750 0.94202 0.94208 Angle between quadratic step and forces= 78.99 degrees. Linear search not attempted -- first point. TrRot= 0.000004 0.000010 0.000003 0.000001 -0.000014 0.000001 MatCor failed. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.15833 0.00003 0.00000 0.00019 0.00023 -0.15810 Y1 -1.87478 0.00010 0.00000 0.00043 0.00044 -1.87434 Z1 -2.14380 0.00007 0.00000 -0.00044 -0.00044 -2.14424 X2 -1.89803 -0.00011 0.00000 0.00025 0.00029 -1.89774 Y2 -2.96084 -0.00008 0.00000 -0.00045 -0.00044 -2.96128 Z2 -1.95274 0.00001 0.00000 -0.00055 -0.00058 -1.95332 X3 -0.15972 -0.00001 0.00000 -0.00053 -0.00046 -0.16018 Y3 -0.84777 0.00007 0.00000 0.00102 0.00102 -0.84675 Z3 -3.92925 -0.00013 0.00000 -0.00056 -0.00056 -3.92981 X4 1.47162 0.00011 0.00000 0.00084 0.00088 1.47250 Y4 -3.13082 -0.00009 0.00000 0.00063 0.00064 -3.13018 Z4 -2.05312 0.00002 0.00000 -0.00085 -0.00082 -2.05394 X5 0.00423 0.00003 0.00000 0.00000 -0.00003 0.00420 Y5 -1.39731 0.00009 0.00000 -0.00044 -0.00043 -1.39774 Z5 2.48660 -0.00010 0.00000 -0.00019 -0.00019 2.48641 X6 1.63341 0.00010 0.00000 -0.00039 -0.00041 1.63299 Y6 -2.65643 -0.00009 0.00000 -0.00161 -0.00160 -2.65803 Z6 2.54125 -0.00003 0.00000 -0.00144 -0.00141 2.53984 X7 0.11852 -0.00001 0.00000 0.00093 0.00088 0.11940 Y7 -0.02792 0.00009 0.00000 -0.00070 -0.00069 -0.02861 Z7 4.02096 0.00011 0.00000 0.00049 0.00050 4.02146 X8 -1.73628 -0.00012 0.00000 -0.00075 -0.00078 -1.73705 Y8 -2.48780 -0.00007 0.00000 0.00006 0.00007 -2.48773 Z8 2.64179 0.00002 0.00000 0.00024 0.00022 2.64201 X9 -2.24795 0.00010 0.00000 0.00003 0.00003 -2.24792 Y9 1.75283 -0.00005 0.00000 0.00013 0.00014 1.75297 Z9 -0.10183 -0.00004 0.00000 0.00006 0.00003 -0.10180 X10 -2.11617 0.00002 0.00000 0.00231 0.00229 -2.11388 Y10 3.09746 0.00010 0.00000 0.00287 0.00287 3.10034 Z10 1.45291 0.00009 0.00000 -0.00199 -0.00202 1.45089 X11 -2.23333 0.00000 0.00000 -0.00215 -0.00212 -2.23545 Y11 2.75232 0.00007 0.00000 -0.00252 -0.00252 2.74981 Z11 -1.90276 -0.00012 0.00000 -0.00186 -0.00189 -1.90465 X12 -3.97120 -0.00011 0.00000 -0.00012 -0.00012 -3.97132 Y12 0.63818 -0.00009 0.00000 0.00031 0.00031 0.63849 Z12 0.07300 0.00004 0.00000 0.00442 0.00437 0.07737 X13 2.40207 -0.00005 0.00000 -0.00005 -0.00005 2.40202 Y13 1.51925 -0.00002 0.00000 0.00010 0.00011 1.51937 Z13 -0.24097 -0.00002 0.00000 0.00047 0.00050 -0.24047 X14 2.38020 -0.00002 0.00000 0.00128 0.00130 2.38150 Y14 2.52057 0.00003 0.00000 -0.00220 -0.00219 2.51838 Z14 -2.04083 -0.00010 0.00000 -0.00116 -0.00113 -2.04196 X15 2.49852 -0.00001 0.00000 -0.00207 -0.00209 2.49643 Y15 2.86566 0.00007 0.00000 0.00214 0.00216 2.86781 Z15 1.31481 0.00010 0.00000 -0.00073 -0.00069 1.31412 X16 4.01240 0.00009 0.00000 0.00027 0.00027 4.01267 Y16 0.23716 -0.00009 0.00000 0.00016 0.00018 0.23733 Z16 -0.16591 0.00003 0.00000 0.00392 0.00398 -0.16193 X17 0.00000 -0.00002 0.00000 -0.00011 -0.00011 -0.00011 Y17 0.00004 -0.00006 0.00000 -0.00009 -0.00008 -0.00004 Z17 -0.00002 0.00006 0.00000 0.00012 0.00012 0.00011 Item Value Threshold Converged? Maximum Force 0.000131 0.000450 YES RMS Force 0.000074 0.000300 YES Maximum Displacement 0.004371 0.001800 NO RMS Displacement 0.001374 0.001200 NO Predicted change in Energy=-4.972392D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-036|Freq|RB3LYP|6-31G(d,p)|C4H12N1(1+)| MD5317|09-May-2019|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=conn ectivity||[N(CH3)4]+ Frequency Analysis||1,1|C,-0.083786,-0.992091,-1. 134451|H,-1.004395,-1.566809,-1.033345|H,-0.08452,-0.448621,-2.07927|H ,0.778748,-1.656759,-1.086462|C,0.002236,-0.739427,1.315853|H,0.864361 ,-1.405722,1.344772|H,0.062719,-0.014773,2.127801|H,-0.918798,-1.31648 8,1.397974|C,-1.189566,0.927558,-0.053885|H,-1.119831,1.639107,0.76884 5|H,-1.181825,1.456466,-1.006898|H,-2.101466,0.337708,0.038628|C,1.271 12,0.803955,-0.127517|H,1.259547,1.333826,-1.07996|H,1.322159,1.51644, 0.695768|H,2.123271,0.125498,-0.087794|N,0.,0.000022,-0.000008||Versio n=EM64W-G09RevD.01|State=1-A|HF=-214.1812742|RMSD=6.452e-009|RMSF=7.41 6e-005|ZeroPoint=0.1640919|Thermal=0.1707666|Dipole=-0.0000463,0.00002 81,-0.0000489|DipoleDeriv=0.0716776,0.0128728,0.0148219,0.0128478,0.22 63704,0.1780935,0.0149508,0.1780173,0.2742031,0.0120171,-0.052518,0.02 03049,-0.0220168,0.0744638,-0.0228856,0.0575586,0.003631,0.0634217,0.1 089253,-0.0045099,0.00085,-0.0028637,0.0131957,0.0654597,-0.0018791,0. 0106069,0.0280267,0.0155663,0.0585484,-0.0194924,0.0263796,0.0663875,- 0.0223675,-0.0539123,0.0059592,0.0679227,0.0705324,-0.000198,0.0004541 ,-0.000224,0.1570729,-0.1539255,0.0005169,-0.1539026,0.3444731,0.02023 73,0.0610612,0.01043,0.038679,0.0690649,0.0192846,0.0505015,-0.0109704 ,0.0605853,0.1085574,-0.0056153,-0.0049316,-0.0073165,-0.0014165,-0.05 89245,-0.0022612,-0.0040876,0.0427209,0.0074867,-0.0555296,-0.0054237, -0.0314219,0.0784991,0.0221929,-0.0482469,-0.0024504,0.0640925,0.29448 04,-0.1745716,0.0101712,-0.1746911,0.2068731,-0.0078003,0.0099499,-0.0 077335,0.0711978,0.0621797,-0.0128789,-0.0549415,0.019324,0.0623263,-0 .0330195,-0.020495,-0.0612788,0.0254267,0.0671946,0.0021153,0.0524702, 0.0245758,0.079467,0.0196923,0.0124502,0.0498696,0.0033627,0.0323559,- 0.0090566,0.0035434,-0.0636499,0.0099636,0.0124106,0.009216,0.0105815, 0.1076022,0.3261001,0.1615883,-0.0256907,0.1615577,0.172769,-0.0163795 ,-0.0257092,-0.0163203,0.0732518,0.0609302,0.0025633,-0.0536887,-0.021 5534,0.0816735,0.0262981,-0.0108947,0.0509912,0.0072627,0.0653948,0.00 90516,0.0490362,-0.0215082,0.0632756,-0.0369725,0.0117955,-0.0635381,0 .0213063,0.0390085,0.006739,0.0017462,0.0613234,0.0028904,0.0088363,-0 .0038544,0.0107193,0.1079833,-0.3626441,0.000338,0.0003404,0.0005582,- 0.3628763,0.0000069,0.0003136,-0.0000943,-0.3628395|Polar=47.6009598,0 .0002574,47.6013084,-0.0002858,-0.0004392,47.6011308|PG=C01 [X(C4H12N1 )]|NImag=0||0.63913658,-0.00798017,0.54595850,-0.00934080,-0.10750104, 0.51684032,-0.25487556,-0.12560907,0.02465011,0.26715906,-0.11860782,- 0.12345656,0.01471853,0.13385507,0.13378204,0.03306050,0.02085272,-0.0 5423410,-0.02799115,-0.01145411,0.05797618,-0.05071229,-0.00035438,0.0 0063733,0.00238570,-0.01278851,0.02407586,0.04745965,-0.00000071,-0.12 873691,0.13265079,0.00238651,-0.00667897,0.01314876,0.00052138,0.13432 458,0.00002665,0.12015465,-0.25344464,-0.00019990,0.00088392,0.0004918 6,0.00041805,-0.12872310,0.27734923,-0.23171185,0.13759208,-0.01195674 ,-0.01740608,0.01685006,-0.00223825,0.00203681,-0.00246593,0.00021050, 0.24145553,0.13035044,-0.14970017,0.00875544,-0.01380014,0.01331246,-0 .00049325,0.01186040,-0.00766683,0.00014582,-0.14517645,0.16219371,-0. 01961468,0.01502301,-0.05209364,0.00314107,-0.00167250,0.00027392,-0.0 2264161,0.01566445,0.00189956,0.01526021,-0.00496394,0.05582672,0.0011 4275,0.00090914,-0.00211428,-0.00002537,0.00011950,-0.00134399,-0.0002 6105,-0.00025102,-0.00027764,-0.00004408,0.00000508,0.00136381,0.63960 926,0.00015386,0.01436633,-0.01764835,0.00020232,0.00025855,-0.0012740 5,-0.00031112,-0.00364676,-0.00466787,-0.00023495,0.00027697,-0.001425 19,0.00031137,0.58754963,-0.00075150,0.00681930,-0.03721454,0.00053215 ,0.00157695,0.00162739,-0.00018458,-0.00274554,-0.00173373,-0.00033472 ,0.00162137,0.00163859,-0.00043894,0.09306099,0.47415527,-0.00010563,- 0.00003858,0.00046548,-0.00021214,0.00013366,-0.00000073,0.00017789,-0 .00030099,-0.00005088,0.00051093,-0.00012237,-0.00040578,-0.23047471,0 .13765815,-0.00362277,0.24046915,-0.00037067,0.00028964,-0.00137048,-0 .00012247,0.00007484,0.00011719,-0.00018089,-0.00004128,-0.00001168,-0 .00006694,0.00060257,-0.00000080,0.13256655,-0.15207739,0.00257986,-0. 14662361,0.16167141,-0.00124752,0.00177583,0.00165901,-0.00001857,-0.0 0015989,-0.00015830,0.00020808,-0.00013030,0.00015250,0.00033871,-0.00 030182,-0.00077783,0.00546954,-0.00430912,-0.05005196,0.00167946,-0.00 656547,0.05657490,-0.00023677,0.00005061,0.00005045,0.00022109,0.00019 836,0.00018054,0.00066055,-0.00001183,-0.00000757,0.00016989,-0.000219 28,-0.00017037,-0.05161823,-0.01091551,-0.01157423,0.00347060,0.016268 00,0.01978973,0.04840539,-0.00000817,-0.00208394,0.00282292,0.00026187 ,-0.00004832,0.00015041,0.00005329,0.00121050,0.00085092,-0.00027434,0 .00000007,0.00018498,-0.01123801,-0.18417848,-0.14662588,-0.00344671,- 0.01052011,-0.01303425,0.01179445,0.19125176,0.00015056,0.00474481,-0. 00332305,-0.00010545,0.00005636,0.00011574,-0.00011684,-0.00131699,-0. 00101509,0.00010623,0.00006101,0.00012098,-0.01092820,-0.13420689,-0.1 9700915,0.00041877,0.00131866,0.00323959,0.01227607,0.14607253,0.21918 352,0.00001009,0.00018814,-0.00045169,0.00044773,0.00012824,0.00024286 ,0.00021238,0.00026652,0.00004521,-0.00022105,-0.00013004,0.00006126,- 0.25605140,-0.12718312,0.01582335,-0.01740076,-0.01406201,0.00091634,0 .00081001,0.00153529,-0.00014119,0.26800781,0.00031289,0.00025534,-0.0 0129649,0.00009036,0.00056402,-0.00004541,0.00015449,-0.00008573,-0.00 002663,0.00015851,0.00007386,0.00008663,-0.12172506,-0.12611494,0.0091 1073,0.01703349,0.01317393,-0.00218750,-0.01734527,-0.00905759,0.00235 532,0.13524652,0.13339081,0.00144749,0.00156739,0.00158010,-0.00036372 ,-0.00023819,-0.00070403,-0.00022263,-0.00012446,0.00016142,-0.0000004 7,-0.00014958,-0.00017400,0.00607981,0.00344692,-0.05079883,-0.0000433 4,-0.00121963,0.00043925,-0.02089466,-0.01112629,0.00445683,-0.0145455 6,-0.01409275,0.05777550,0.00063657,0.00686734,0.00688558,0.00081478,- 0.00202931,-0.00131202,0.00013175,-0.00087704,-0.00092175,0.00040470,- 0.00195585,-0.00152192,-0.00155573,0.00671763,-0.00833750,0.00052803,- 0.00141593,0.00149463,0.00010764,-0.00059131,0.00108932,0.00088927,-0. 00179309,0.00168629,0.50472390,0.02127633,-0.02266278,-0.00669897,0.00 091237,0.00054952,0.00084262,-0.00034476,0.00141558,0.00178357,-0.0008 2207,-0.00185480,-0.00244749,0.01669676,-0.01642887,0.00899469,-0.0006 3086,-0.00076280,0.00177129,-0.00066412,0.00119325,-0.00194932,0.00075 396,0.00019710,-0.00083656,0.10515803,0.55802106,0.02231934,-0.0194410 7,0.00006637,0.00045986,0.00060877,0.00050831,0.00102498,-0.00101179,0 .00029982,-0.00031001,-0.00344430,-0.00419857,-0.02619671,0.02241778,- 0.00363079,0.00009274,0.00283135,-0.00541102,-0.00090331,0.00088161,0. 00053133,-0.00065371,-0.00038555,0.00069606,-0.00626126,0.00469808,0.6 3952097,-0.00462241,0.00227746,-0.00141237,0.00014223,0.00032973,-0.00 010267,-0.00015657,-0.00013382,-0.00004659,0.00062533,0.00124660,0.001 30119,0.00055982,-0.00060823,0.00152951,-0.00007368,-0.00016761,0.0001 1092,0.00021264,0.00010352,-0.00045726,-0.00005533,-0.00007027,-0.0003 0922,-0.05306028,-0.02021189,-0.02352366,0.05743450,0.00341609,-0.0014 1475,0.00174709,0.00004073,0.00023551,0.00016282,0.00002947,0.00009656 ,-0.00016679,-0.00002513,-0.00037117,-0.00112629,-0.00070440,0.0002921 8,-0.00192836,-0.00006260,0.00027839,0.00031347,0.00048975,0.00002771, 0.00086603,-0.00001433,-0.00022978,0.00001024,-0.01304227,-0.16557095, -0.13420629,0.00995397,0.17848595,-0.00020053,0.00075147,0.00038611,-0 .00009247,0.00005895,-0.00008782,-0.00019219,0.00005097,0.00034761,-0. 00005877,-0.00000746,0.00060117,-0.00043854,0.00101348,0.00096396,0.00 009989,0.00002652,0.00008618,-0.00032056,0.00021083,0.00024659,0.00007 090,0.00000026,-0.00003408,-0.01582185,-0.14049995,-0.21510286,0.01925 846,0.14877159,0.22384096,0.00051621,-0.00096511,-0.00134719,-0.000039 15,0.00002592,0.00030459,0.00021500,0.00021673,0.00038548,-0.00008656, -0.00018522,-0.00005853,-0.00452468,0.00251286,0.00127878,0.00052983,0 .00095866,-0.00153206,-0.00013663,-0.00011963,0.00010508,0.00015136,0. 00033440,0.00001823,-0.05050415,-0.00745796,0.01318008,0.00020097,0.00 056982,-0.00247199,0.05522521,-0.00043911,0.00051917,0.00199919,0.0000 0839,-0.00024443,0.00000087,0.00058186,-0.00031097,-0.00077191,-0.0001 0087,0.00020144,-0.00033262,0.00329727,-0.00187323,-0.00152713,0.00007 032,-0.00011096,0.00128103,0.00008295,0.00013236,0.00020541,0.00004266 ,0.00017408,-0.00022303,-0.00244346,-0.11230547,0.11302923,-0.00011233 ,0.01313631,-0.01858809,-0.00233819,0.12060695,0.00055662,-0.00081359, 0.00080765,-0.00004879,0.00000304,-0.00005853,0.00020942,-0.00012791,0 .00040567,-0.00006902,-0.00003667,0.00017156,-0.00012390,-0.00046864,0 .00075724,0.00005050,0.00008831,0.00043674,0.00021499,0.00000199,0.000 29483,0.00006766,-0.00013549,-0.00003848,0.00416206,0.11988111,-0.2698 6264,0.00126500,0.01229060,-0.01713594,-0.00635180,-0.12739926,0.28306 242,0.00035480,-0.00190021,-0.00088900,0.00039167,0.00080086,0.0003628 3,-0.00007821,0.00013626,0.00013321,0.00032250,0.00017139,-0.00009634, 0.00037259,-0.00176302,0.00122790,0.00034138,0.00018629,0.00002577,-0. 00005952,0.00009885,-0.00013356,0.00031537,0.00078759,-0.00057608,-0.2 3858564,-0.12500978,0.01940443,0.00121902,-0.00038466,0.00010282,0.002 79982,0.00051575,-0.00011595,0.26214941,0.00110731,0.00142025,0.000677 76,0.00015953,-0.00023218,-0.00017536,-0.00013239,-0.00017017,-0.00011 225,-0.00004131,0.00010953,0.00012154,0.00077474,0.00114214,-0.0009784 2,-0.00000914,0.00008633,-0.00016888,-0.00016209,-0.00017504,0.0001424 0,0.00012731,-0.00005421,0.00027182,-0.13742567,-0.14143285,0.01397383 ,-0.01604413,-0.00896166,0.00415456,-0.01158270,-0.00672620,-0.0011253 4,0.13439802,0.14713582,0.00096049,0.00046206,0.00004835,0.00020181,-0 .00055620,0.00024541,0.00020948,0.00013370,-0.00010306,-0.00022024,-0. 00006436,-0.00014174,-0.00113292,-0.00059802,0.00032440,0.00019449,0.0 0000129,-0.00013627,-0.00010847,-0.00012497,-0.00004301,-0.00030443,0. 00056466,0.00007228,0.02067168,0.01355627,-0.05299920,-0.02114072,-0.0 1234295,0.00391633,0.02399262,0.01442958,0.00009755,-0.02129993,-0.014 73919,0.04993577,-0.00414847,-0.00976269,-0.00724958,0.00071888,0.0014 8926,0.00097611,0.00025946,0.00093501,0.00111351,0.00097806,0.00205547 ,0.00135549,-0.00186676,-0.00684657,0.00909607,0.00091110,0.00170640,- 0.00177976,0.00024711,0.00073938,-0.00129058,0.00063073,0.00144108,-0. 00166652,-0.03761176,-0.00961086,0.00234496,0.00169261,-0.00155838,-0. 00034137,0.00158374,-0.00148996,0.00052943,-0.00216372,0.00282831,-0.0 0022154,0.48459300,-0.02330877,-0.01921635,-0.00453302,0.00042204,-0.0 0208704,-0.00261435,0.00057879,0.00129940,0.00168306,-0.00092879,0.000 43616,0.00075757,-0.01759107,-0.01408268,0.00913921,-0.00089169,0.0000 7079,-0.00060941,0.00066931,0.00108032,-0.00191341,0.00059431,-0.00096 545,0.00189501,0.01475488,0.01469263,-0.00190212,0.00157255,0.00028250 ,0.00008229,0.00130372,0.00021042,-0.00025094,0.00474355,-0.00322709,0 .00014170,-0.09792387,0.57768707,-0.02375119,-0.01635349,0.00195477,-0 .00032059,-0.00354030,-0.00426856,-0.00111959,-0.00093871,0.00031536,- 0.00043322,0.00055108,0.00043744,0.02821087,0.02008696,-0.00577976,0.0 0062229,-0.00052843,0.00076372,0.00102285,0.00076136,0.00054797,-0.000 16556,0.00275978,-0.00531257,-0.00016772,-0.00109557,0.00130491,0.0011 6406,0.00015613,-0.00012111,-0.00158268,-0.00008683,0.00001294,-0.0004 2034,0.00020693,-0.00024893,0.01534962,0.00988888,0.63803449,0.0007201 7,0.00092464,0.00154908,-0.00004813,0.00021084,0.00003982,0.00010852,- 0.00023215,-0.00047015,-0.00005422,-0.00000632,-0.00031648,-0.00513733 ,-0.00221152,-0.00107866,0.00010649,-0.00033552,-0.00005131,-0.0001463 2,0.00014702,-0.00005759,0.00051683,-0.00100912,0.00164465,0.00164224, -0.00148031,0.00147506,-0.00016109,0.00014180,-0.00001275,-0.00070831, 0.00016384,-0.00037285,0.00014365,0.00010847,-0.00021592,-0.05051327,0 .00839909,-0.01491622,0.05625192,0.00060690,0.00046879,0.00183824,0.00 010920,0.00017446,-0.00034350,-0.00063084,-0.00024097,-0.00067523,-0.0 0000614,-0.00021792,0.00004869,-0.00305129,-0.00131732,-0.00121584,-0. 00005050,0.00021305,-0.00021773,-0.00004293,0.00012479,0.00021661,-0.0 0005733,-0.00000480,0.00112488,0.00134390,0.00020781,-0.00033282,-0.00 010978,0.00007465,-0.00017004,0.00000514,0.00058718,-0.00011205,0.0000 3331,-0.00010108,-0.00015148,0.00296179,-0.11334678,0.11430833,0.00113 845,0.12038450,-0.00064594,-0.00082835,0.00075138,0.00007849,-0.000055 52,0.00016464,-0.00019518,-0.00007920,0.00045790,0.00005661,0.00002557 ,-0.00005229,0.00041956,-0.00035307,0.00081182,-0.00009106,-0.00010885 ,-0.00002959,-0.00018726,0.00001395,0.00031165,-0.00004627,0.00015198, 0.00034464,-0.00066208,-0.00010995,-0.00003196,0.00004153,0.00010694,- 0.00022512,0.00041105,-0.00015240,0.00050854,0.00006279,-0.00025608,0. 00024650,-0.00524329,0.11986739,-0.26871132,0.00708767,-0.12824418,0.2 8214828,-0.00502022,-0.00186420,0.00189416,0.00041352,-0.00132688,-0.0 0139905,-0.00012833,0.00015921,0.00005840,0.00011763,-0.00031243,0.000 10684,0.00067279,0.00066092,-0.00170392,-0.00004091,0.00002412,0.00030 612,0.00019231,-0.00012155,0.00052791,-0.00005731,0.00019998,-0.000068 32,0.00158417,-0.00170196,-0.00123041,-0.00075591,0.00028318,0.0003815 7,-0.00019641,0.00012993,-0.00002559,0.00015206,0.00017004,0.00019062, -0.04993933,0.00077951,0.00040163,0.00033028,0.00026706,-0.00105191,0. 05601317,-0.00292497,-0.00088019,0.00176965,-0.00012029,-0.00023548,-0 .00098600,-0.00001563,0.00008417,-0.00016945,-0.00001908,0.00027267,0. 00015774,0.00057196,0.00024147,-0.00176514,-0.00002988,-0.00022494,0.0 0000465,-0.00047038,0.00001124,0.00082092,0.00011524,0.00025069,0.0003 1791,0.00146136,0.00029990,0.00016975,-0.00006955,0.00062312,0.0000848 8,-0.00010254,0.00007843,0.00011276,0.00003169,-0.00000669,0.00019991, -0.00616081,-0.16637097,-0.13552180,0.00143177,0.01307663,0.01237405,0 .01084288,0.17809228,0.00059891,0.00084503,0.00026511,0.00006862,0.000 06371,0.00067820,0.00022284,0.00002011,0.00033060,0.00008523,0.0000687 6,-0.00009943,0.00052019,0.00087018,0.00103331,-0.00004904,0.00002735, -0.00006340,0.00034027,0.00020942,0.00015261,-0.00008848,0.00002449,0. 00009793,0.00026042,0.00020040,-0.00003092,-0.00028132,0.00009985,0.00 045200,-0.00005211,-0.00017756,-0.00021345,-0.00006738,0.00029657,0.00 014125,-0.00805244,-0.14152126,-0.21592257,-0.00034514,-0.01873272,-0. 01714416,0.00559240,0.14949713,0.22460091,0.00048354,0.00202870,0.0009 2597,0.00032358,-0.00019659,0.00007812,-0.00009952,-0.00013732,-0.0001 4534,0.00025522,-0.00089910,-0.00037209,0.00048825,0.00174534,-0.00133 660,0.00033221,-0.00075889,0.00053036,-0.00006341,-0.00011998,0.000167 53,0.00030553,-0.00020756,-0.00006806,-0.00288247,-0.00475254,0.000584 76,0.00012996,-0.00003467,0.00009614,0.00013382,-0.00006584,-0.0000810 7,-0.00103360,0.00119084,-0.00006254,-0.21294958,0.13288972,-0.0078576 9,0.00247306,-0.00054896,-0.00011516,0.00394836,-0.00164970,0.00030224 ,0.23571222,-0.00089423,0.00132793,0.00065564,0.00002647,0.00012331,0. 00010955,0.00011577,-0.00016997,-0.00010837,-0.00023333,-0.00014797,-0 .00010591,-0.00082075,0.00099898,-0.00077434,-0.00012438,0.00012149,0. 00018077,0.00015741,-0.00017922,0.00012025,-0.00002502,0.00010778,-0.0 0016222,-0.00284466,-0.00246426,0.00033093,-0.00016769,0.00001485,0.00 029867,-0.00014805,-0.00008104,-0.00024027,-0.00096750,0.00122345,-0.0 0002381,0.14523493,-0.16846680,0.00703889,0.01051284,-0.00776380,-0.00 177687,0.01503741,-0.01049224,0.00321065,-0.14397076,0.17494064,-0.000 87049,0.00046404,0.00005633,0.00018434,-0.00007371,-0.00016009,-0.0002 0538,0.00015624,-0.00008754,-0.00026022,-0.00047467,0.00028542,0.00106 165,-0.00075837,0.00033475,0.00026668,0.00054083,0.00009041,0.00013697 ,-0.00012841,-0.00009080,-0.00021980,0.00003337,-0.00012195,0.00038423 ,0.00039571,-0.00029687,-0.00017068,0.00022138,0.00014765,0.00020551,- 0.00016933,0.00023830,0.00015820,-0.00009971,0.00066548,-0.00909350,0. 00746256,-0.05108403,-0.02249452,0.01684027,0.00154144,0.01985770,-0.0 1440131,0.00268313,0.00806779,-0.00815045,0.04789368,-0.09156749,-0.00 236370,-0.00229652,-0.00041181,-0.01919241,-0.02493336,-0.00221174,-0. 00021081,-0.00027118,0.00264725,0.01711782,0.02260792,-0.09128610,0.00 011158,-0.00012433,0.00093021,0.01239452,-0.02624045,-0.00223635,0.001 18603,-0.00161080,0.00148873,-0.01360895,0.02788210,-0.12726302,0.0278 8967,-0.00180716,-0.00333180,0.00090163,-0.00005878,-0.00516009,0.0020 9680,0.00013327,-0.02664157,0.02453285,-0.00171449,-0.13242179,-0.0260 6325,0.00396349,-0.00552449,-0.00196799,0.00008045,-0.00728587,-0.0028 9208,0.00094481,-0.02755717,-0.02088847,0.00299152,0.51783308,-0.00268 920,-0.11645429,-0.02858689,0.00117711,-0.01609174,-0.01799891,0.00086 309,0.00931776,0.00993133,-0.00420533,-0.01752058,-0.01996986,0.000129 22,-0.10540658,0.02465754,-0.00256432,-0.01284496,0.02235731,0.0001205 5,0.01121071,-0.01759372,0.00247365,-0.01167512,0.01953854,0.02811545, -0.11309407,0.00178261,0.02221148,-0.01699942,0.00376107,0.01697216,-0 .01399406,-0.00166766,-0.01187839,0.00996963,-0.00088819,-0.02603848,- 0.10799612,0.00230680,-0.01790383,-0.01231919,-0.00057542,-0.02322724, -0.01482009,0.00499789,0.01548732,0.01090686,-0.00185844,0.00095674,0. 51781127,-0.00269791,-0.02852278,-0.12410553,-0.00017581,-0.00021983,- 0.00241023,-0.00212806,-0.02662703,-0.02582749,-0.00017582,-0.00129301 ,-0.00371783,-0.00013032,0.02481325,-0.13542797,0.00037329,0.00227399, -0.00681394,0.00015456,0.01887887,-0.02772054,-0.00061090,0.00308262,- 0.00844008,-0.00162810,0.00151406,-0.09136294,0.02277381,-0.01497547,0 .00171837,-0.02648505,0.01848284,0.00051561,0.00212064,-0.00219018,-0. 00202110,0.00417339,0.00242682,-0.09192276,0.02853528,0.01581858,-0.00 109233,-0.02383816,-0.01266564,0.00303889,-0.00071435,-0.00060310,-0.0 0209532,0.00045351,-0.00019399,0.51768519||-0.00003192,-0.00009938,-0. 00006925,0.00011340,0.00007713,-0.00000730,0.00001271,-0.00006686,0.00 013060,-0.00010557,0.00008505,-0.00001754,-0.00003108,-0.00009434,0.00 009598,-0.00010009,0.00009180,0.00002880,0.00001316,-0.00009056,-0.000 10737,0.00011794,0.00007070,-0.00001721,-0.00010010,0.00004893,0.00003 784,-0.00001910,-0.00009653,-0.00009316,-0.00000055,-0.00006576,0.0001 2379,0.00010878,0.00008915,-0.00003974,0.00005374,0.00001877,0.0000197 2,0.00001735,-0.00003490,0.00010425,0.00001392,-0.00007429,-0.00010199 ,-0.00008598,0.00008582,-0.00002664,0.00002338,0.00005525,-0.00006076| ||@ THERE IS NO SCIENCE WITHOUT FANCY, NOR ART WITHOUT FACTS. -- VLADIMIR NABAKOV Job cpu time: 0 days 0 hours 1 minutes 52.0 seconds. File lengths (MBytes): RWF= 35 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 09 13:29:38 2019.