Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4700. 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 03-May-2018 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\ns3516\Desktop\3rdyearlab\NS_Borazine_opt_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; -------------------------- Borazine frequency and MOs -------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B 1.29512 0.65405 0.0001 H 2.36181 1.19281 0.00019 B -0.08113 -1.44862 0.0001 H -0.14799 -2.64178 0.00019 B -1.21398 0.79458 0.00031 H -2.21389 1.44903 0.00163 N 1.17911 -0.77175 0.00011 H 2.02396 -1.32473 0.00048 N -1.2579 -0.63524 -0.00055 H -2.15916 -1.09052 0.00092 N 0.07878 1.40699 -0.00055 H 0.13536 2.41513 0.00092 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 5 0 1.295115 0.654048 0.000096 2 1 0 2.361808 1.192808 0.000194 3 5 0 -0.081128 -1.448619 0.000097 4 1 0 -0.147992 -2.641776 0.000193 5 5 0 -1.213983 0.794575 0.000314 6 1 0 -2.213885 1.449025 0.001630 7 7 0 1.179108 -0.771748 0.000108 8 1 0 2.023957 -1.324726 0.000483 9 7 0 -1.257904 -0.635235 -0.000545 10 1 0 -2.159164 -1.090520 0.000918 11 7 0 0.078780 1.406988 -0.000546 12 1 0 0.135364 2.415131 0.000924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.195030 0.000000 3 B 2.513017 3.597926 0.000000 4 H 3.597918 4.582917 1.195029 0.000000 5 B 2.513030 3.597898 2.513022 3.597895 0.000000 6 H 3.597926 4.582861 3.597915 4.582856 1.195036 7 N 1.430508 2.293090 1.430507 2.293076 2.860114 8 H 2.108734 2.540103 2.108728 2.540075 3.869844 9 N 2.860097 4.055127 1.430523 2.293057 1.430485 10 H 3.869827 5.064857 2.108665 2.539923 2.108779 11 N 1.430521 2.293053 2.860081 4.055110 1.430485 12 H 2.108657 2.539907 3.869811 5.064840 2.108777 6 7 8 9 10 6 H 0.000000 7 N 4.055149 0.000000 8 H 5.064879 1.009730 0.000000 9 N 2.293043 2.440833 3.353507 0.000000 10 H 2.540135 3.353457 4.189672 1.009731 0.000000 11 N 2.293051 2.440822 3.353502 2.440778 3.353497 12 H 2.540144 3.353446 4.189668 3.353495 4.189803 11 12 11 N 0.000000 12 H 1.009731 0.000000 Stoichiometry B3H6N3 Framework group C1[X(B3H6N3)] Deg. of freedom 30 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 5 0 -1.291529 -0.661102 0.000096 2 1 0 -2.355267 -1.205672 0.000194 3 5 0 0.073226 1.449040 0.000097 4 1 0 0.133581 2.642544 0.000193 5 5 0 1.218299 -0.787942 0.000314 6 1 0 2.221755 -1.436929 0.001630 7 7 0 -1.183300 0.765305 0.000108 8 1 0 -2.031152 1.313667 0.000483 9 7 0 1.254420 0.642086 -0.000545 10 1 0 2.153184 1.102280 0.000918 11 7 0 -0.071105 -1.407397 -0.000546 12 1 0 -0.122189 -2.415833 0.000924 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2696452 5.2695556 2.6348006 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted cartesian basis functions of A symmetry. There are 120 symmetry adapted basis functions of A symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 197.7633094641 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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= 120 RedAO= T EigKep= 5.84D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 ExpMin= 1.27D-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=27364940. 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) = -242.684596557 A.U. after 12 cycles NFock= 12 Conv=0.31D-08 -V/T= 2.0096 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 120 NBasis= 120 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 120 NOA= 21 NOB= 21 NVA= 99 NVB= 99 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 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=111111111111 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=27303613. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 36 vectors produced by pass 0 Test12= 5.33D-15 2.56D-09 XBig12= 4.71D+01 3.44D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 5.33D-15 2.56D-09 XBig12= 3.05D+00 4.85D-01. 36 vectors produced by pass 2 Test12= 5.33D-15 2.56D-09 XBig12= 3.14D-02 2.98D-02. 36 vectors produced by pass 3 Test12= 5.33D-15 2.56D-09 XBig12= 8.61D-05 1.88D-03. 36 vectors produced by pass 4 Test12= 5.33D-15 2.56D-09 XBig12= 6.81D-08 3.57D-05. 22 vectors produced by pass 5 Test12= 5.33D-15 2.56D-09 XBig12= 4.28D-11 1.09D-06. 3 vectors produced by pass 6 Test12= 5.33D-15 2.56D-09 XBig12= 5.12D-14 3.55D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 205 with 39 vectors. Isotropic polarizability for W= 0.000000 50.84 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.31544 -14.31544 -14.31543 -6.74677 -6.74676 Alpha occ. eigenvalues -- -6.74675 -0.88859 -0.83515 -0.83515 -0.55135 Alpha occ. eigenvalues -- -0.52459 -0.52457 -0.43398 -0.43397 -0.43202 Alpha occ. eigenvalues -- -0.38646 -0.36135 -0.31997 -0.31995 -0.27592 Alpha occ. eigenvalues -- -0.27592 Alpha virt. eigenvalues -- 0.02423 0.02424 0.08954 0.11825 0.11826 Alpha virt. eigenvalues -- 0.12502 0.16900 0.19642 0.19643 0.24249 Alpha virt. eigenvalues -- 0.27181 0.27181 0.28702 0.34573 0.34576 Alpha virt. eigenvalues -- 0.42107 0.45501 0.45501 0.47908 0.47912 Alpha virt. eigenvalues -- 0.50092 0.55308 0.55310 0.63694 0.67032 Alpha virt. eigenvalues -- 0.76388 0.76394 0.79021 0.79022 0.83799 Alpha virt. eigenvalues -- 0.83800 0.87416 0.88026 0.88501 0.88907 Alpha virt. eigenvalues -- 0.88908 1.02087 1.07232 1.07234 1.09349 Alpha virt. eigenvalues -- 1.11066 1.12908 1.20957 1.20958 1.24717 Alpha virt. eigenvalues -- 1.24719 1.30865 1.30867 1.31035 1.42178 Alpha virt. eigenvalues -- 1.42181 1.49855 1.66294 1.74490 1.74491 Alpha virt. eigenvalues -- 1.80269 1.80270 1.84798 1.84798 1.91407 Alpha virt. eigenvalues -- 1.93287 1.93290 1.98907 2.14887 2.14888 Alpha virt. eigenvalues -- 2.29928 2.32511 2.33077 2.33082 2.34726 Alpha virt. eigenvalues -- 2.34728 2.35656 2.37705 2.37705 2.44111 Alpha virt. eigenvalues -- 2.47267 2.49634 2.49635 2.59838 2.59841 Alpha virt. eigenvalues -- 2.71133 2.71139 2.73533 2.90059 2.90066 Alpha virt. eigenvalues -- 2.90153 3.11316 3.14816 3.14819 3.15234 Alpha virt. eigenvalues -- 3.44237 3.44245 3.56558 3.62933 3.62934 Alpha virt. eigenvalues -- 4.02051 4.16624 4.16624 4.31357 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.31544 -14.31544 -14.31543 -6.74677 -6.74676 1 1 B 1S 0.00000 0.00001 0.00001 0.87978 -0.44350 2 2S 0.00014 0.00019 0.00006 0.05021 -0.02521 3 2PX -0.00001 0.00037 0.00007 0.00182 -0.00045 4 2PY 0.00044 -0.00013 0.00002 0.00091 -0.00030 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00042 -0.00059 -0.00001 -0.00859 0.00607 7 3PX 0.00005 -0.00021 0.00005 0.00319 0.00388 8 3PY -0.00031 0.00013 0.00004 0.00147 0.00141 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00006 0.00020 0.00002 -0.00758 0.00426 11 4YY 0.00028 0.00012 0.00003 -0.00747 0.00413 12 4ZZ -0.00004 -0.00006 0.00000 -0.00905 0.00460 13 4XY 0.00005 -0.00016 -0.00001 0.00003 0.00051 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 0.00001 0.00001 0.00000 -0.00081 0.00026 17 2S 0.00003 0.00004 0.00004 0.00339 0.00159 18 3PX -0.00001 -0.00002 0.00000 0.00005 -0.00014 19 3PY -0.00001 0.00000 0.00000 0.00004 -0.00002 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 B 1S 0.00001 0.00000 0.00001 0.41807 0.88076 22 2S 0.00016 0.00004 0.00019 0.02392 0.05019 23 2PX -0.00037 -0.00009 0.00030 -0.00001 -0.00013 24 2PY -0.00020 -0.00004 -0.00027 -0.00126 -0.00168 25 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 3S -0.00049 0.00005 -0.00053 -0.00304 -0.00985 27 3PX 0.00027 0.00007 -0.00023 0.00020 -0.00034 28 3PY 0.00010 -0.00008 0.00012 -0.00521 0.00074 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4XX 0.00022 0.00002 0.00022 -0.00354 -0.00755 31 4YY 0.00004 0.00000 0.00007 -0.00313 -0.00810 32 4ZZ -0.00005 0.00000 -0.00006 -0.00428 -0.00909 33 4XY 0.00016 0.00004 -0.00016 0.00024 -0.00021 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 4 H 1S 0.00001 0.00000 0.00001 -0.00047 -0.00071 37 2S 0.00003 0.00003 0.00004 0.00359 0.00101 38 3PX 0.00001 0.00000 -0.00001 -0.00004 0.00003 39 3PY 0.00002 0.00000 0.00002 0.00003 -0.00014 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5 B 1S 0.00000 0.00001 0.00001 0.19233 0.11467 42 2S -0.00001 0.00016 0.00019 0.01106 0.00657 43 2PX 0.00004 -0.00038 -0.00005 -0.00072 -0.00039 44 2PY 0.00002 -0.00020 0.00040 0.00051 0.00013 45 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 3S 0.00019 -0.00043 -0.00055 -0.00033 -0.00064 47 3PX -0.00010 0.00022 -0.00003 -0.00488 -0.00222 48 3PY 0.00003 0.00019 -0.00026 0.00352 0.00038 49 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4XX -0.00004 0.00023 0.00000 -0.00103 -0.00115 51 4YY -0.00002 0.00001 0.00030 -0.00154 -0.00059 52 4ZZ 0.00002 -0.00005 -0.00006 -0.00195 -0.00117 53 4XY -0.00003 0.00015 0.00003 -0.00030 -0.00028 54 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 6 H 1S 0.00000 0.00001 0.00001 -0.00030 -0.00014 57 2S 0.00002 0.00004 0.00004 0.00369 0.00135 58 3PX 0.00000 0.00002 0.00001 0.00005 0.00006 59 3PY 0.00000 0.00000 -0.00001 -0.00007 0.00006 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 7 N 1S 0.97761 0.15826 0.06679 -0.00017 -0.00005 62 2S 0.03430 0.00560 0.00240 0.00079 0.00030 63 2PX -0.00038 -0.00005 -0.00002 0.00027 0.00025 64 2PY 0.00024 0.00003 0.00001 -0.00028 0.00014 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00437 0.00063 0.00021 -0.00698 -0.00265 67 3PX 0.00004 -0.00006 -0.00010 -0.00326 -0.00301 68 3PY -0.00003 0.00006 0.00005 0.00335 -0.00162 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.00833 -0.00137 -0.00063 -0.00010 0.00028 71 4YY -0.00844 -0.00141 -0.00059 0.00025 -0.00018 72 4ZZ -0.00834 -0.00133 -0.00054 0.00059 0.00022 73 4XY -0.00014 0.00001 0.00000 0.00016 0.00021 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 8 H 1S 0.00022 0.00005 0.00003 -0.00018 -0.00007 77 2S -0.00042 -0.00013 -0.00010 0.00040 0.00012 78 3PX -0.00009 0.00000 0.00001 0.00015 0.00037 79 3PY 0.00005 0.00000 -0.00001 -0.00032 0.00039 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 9 N 1S -0.04999 -0.10709 0.98553 0.00007 -0.00024 82 2S -0.00171 -0.00370 0.03460 0.00091 0.00020 83 2PX -0.00003 -0.00006 0.00040 -0.00026 -0.00026 84 2PY -0.00002 -0.00003 0.00020 -0.00008 0.00003 85 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 3S -0.00029 -0.00057 0.00438 -0.00798 -0.00184 87 3PX 0.00009 0.00010 -0.00001 0.00370 0.00274 88 3PY 0.00002 0.00007 -0.00001 0.00132 -0.00055 89 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4XX 0.00037 0.00087 -0.00839 0.00036 -0.00015 91 4YY 0.00043 0.00089 -0.00854 0.00039 -0.00024 92 4ZZ 0.00045 0.00094 -0.00839 0.00055 0.00025 93 4XY -0.00001 -0.00004 0.00012 -0.00012 -0.00025 94 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 10 H 1S 0.00000 -0.00001 0.00022 -0.00021 -0.00005 97 2S -0.00003 -0.00002 -0.00045 0.00001 0.00044 98 3PX -0.00001 -0.00003 0.00008 -0.00013 -0.00037 99 3PY -0.00001 -0.00001 0.00004 0.00003 0.00015 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 11 N 1S -0.16434 0.97402 0.09751 -0.00009 0.00022 102 2S -0.00572 0.03419 0.00348 0.00083 0.00044 103 2PX 0.00001 -0.00002 0.00000 -0.00011 0.00011 104 2PY 0.00009 -0.00044 -0.00003 0.00034 0.00001 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 3S -0.00081 0.00434 0.00035 -0.00731 -0.00377 107 3PX 0.00001 0.00001 -0.00002 0.00133 -0.00131 108 3PY -0.00010 0.00003 -0.00011 -0.00441 -0.00084 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 4XX 0.00142 -0.00849 -0.00087 0.00032 0.00035 111 4YY 0.00134 -0.00824 -0.00088 0.00002 0.00042 112 4ZZ 0.00142 -0.00830 -0.00081 0.00058 0.00017 113 4XY 0.00002 0.00002 -0.00002 -0.00019 0.00014 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S -0.00003 0.00022 0.00004 -0.00019 -0.00009 117 2S 0.00002 -0.00044 -0.00011 0.00027 -0.00031 118 3PX 0.00001 0.00000 0.00000 -0.00026 0.00021 119 3PY 0.00003 -0.00010 0.00001 0.00025 -0.00014 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -6.74675 -0.88859 -0.83515 -0.83515 -0.55135 1 1 B 1S -0.12226 -0.06920 -0.01329 0.05210 -0.03776 2 2S -0.00691 0.09788 0.01997 -0.07827 0.06500 3 2PX -0.00001 0.05902 -0.04986 -0.05172 0.09960 4 2PY 0.00010 0.03021 0.12045 0.01078 0.05102 5 2PZ 0.00000 -0.00002 0.00002 0.00002 -0.00006 6 3S 0.00235 0.01730 0.00028 -0.00115 0.04673 7 3PX 0.00268 -0.01172 0.00066 0.01788 0.02394 8 3PY 0.00224 -0.00601 -0.01176 0.00607 0.01225 9 3PZ 0.00000 0.00001 0.00000 -0.00001 -0.00001 10 4XX 0.00172 0.00567 -0.01638 -0.00580 0.01121 11 4YY 0.00091 0.01168 0.01907 -0.00476 -0.00438 12 4ZZ 0.00128 -0.00995 -0.00171 0.00670 -0.00479 13 4XY 0.00003 -0.00481 0.01242 0.00958 0.01249 14 4XZ 0.00000 -0.00001 0.00001 0.00000 -0.00001 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.00002 0.01312 0.00338 -0.01324 -0.01445 17 2S 0.00172 -0.00098 -0.00050 0.00195 -0.00446 18 3PX -0.00003 0.00160 -0.00028 -0.00202 -0.00195 19 3PY -0.00010 0.00082 0.00170 -0.00056 -0.00100 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 B 1S -0.18745 -0.06919 -0.03847 -0.03757 -0.03775 22 2S -0.01062 0.09787 0.05779 0.05644 0.06499 23 2PX -0.00008 -0.00335 -0.09510 0.09433 -0.00568 24 2PY 0.00007 -0.06621 -0.02560 -0.03446 -0.11176 25 2PZ 0.00000 -0.00002 0.00001 -0.00002 -0.00006 26 3S 0.00313 0.01730 0.00086 0.00084 0.04673 27 3PX -0.00091 0.00067 0.00845 -0.00725 -0.00136 28 3PY -0.00360 0.01315 0.01338 0.01386 -0.02687 29 3PZ 0.00000 0.00001 0.00000 0.00001 -0.00001 30 4XX 0.00158 0.01378 0.01012 0.00688 -0.00985 31 4YY 0.00223 0.00356 -0.00233 0.00074 0.01669 32 4ZZ 0.00196 -0.00994 -0.00495 -0.00483 -0.00478 33 4XY -0.00031 -0.00060 0.01656 -0.01807 0.00155 34 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00001 0.00001 36 4 H 1S 0.00007 0.01312 0.00978 0.00955 -0.01445 37 2S 0.00175 -0.00098 -0.00144 -0.00141 -0.00446 38 3PX 0.00008 -0.00009 -0.00126 0.00114 0.00011 39 3PY 0.00009 -0.00180 -0.00146 -0.00154 0.00219 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5 B 1S 0.96722 -0.06919 0.05177 -0.01454 -0.03782 42 2S 0.05512 0.09788 -0.07778 0.02185 0.06512 43 2PX -0.00157 -0.05568 0.05401 0.06048 -0.09398 44 2PY 0.00102 0.03600 0.00824 0.11465 0.06079 45 2PZ 0.00000 -0.00005 0.00004 -0.00001 -0.00011 46 3S -0.01075 0.01729 -0.00113 0.00030 0.04676 47 3PX 0.00049 0.01106 -0.01723 -0.00141 -0.02253 48 3PY -0.00027 -0.00716 0.00757 -0.01182 0.01457 49 3PZ 0.00000 0.00002 -0.00002 0.00001 -0.00002 50 4XX -0.00869 0.00657 -0.00789 -0.01799 0.00890 51 4YY -0.00847 0.01078 -0.00261 0.02093 -0.00204 52 4ZZ -0.00998 -0.00994 0.00666 -0.00187 -0.00479 53 4XY 0.00033 0.00541 -0.00945 -0.00784 -0.01404 54 4XZ 0.00000 0.00001 -0.00001 -0.00001 0.00002 55 4YZ 0.00000 -0.00001 0.00000 -0.00002 -0.00001 56 6 H 1S -0.00078 0.01312 -0.01316 0.00370 -0.01441 57 2S 0.00124 -0.00099 0.00195 -0.00055 -0.00446 58 3PX -0.00013 -0.00151 0.00196 0.00041 0.00184 59 3PY 0.00008 0.00098 -0.00072 0.00168 -0.00119 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 7 N 1S 0.00023 -0.11423 -0.16471 0.04624 0.01436 62 2S 0.00051 0.23216 0.33789 -0.09486 -0.02938 63 2PX 0.00002 0.01372 -0.02521 0.01748 0.22213 64 2PY -0.00002 -0.00887 0.02224 0.00984 -0.14367 65 2PZ 0.00000 0.00001 0.00003 -0.00001 -0.00009 66 3S -0.00437 0.23339 0.34234 -0.09611 -0.06455 67 3PX -0.00089 0.00663 -0.00777 0.01042 0.08722 68 3PY 0.00075 -0.00429 0.00972 0.01000 -0.05641 69 3PZ 0.00000 0.00000 0.00001 0.00000 -0.00004 70 4XX 0.00042 -0.00042 -0.00357 0.00402 -0.00124 71 4YY 0.00041 -0.00054 -0.00444 -0.00178 0.00254 72 4ZZ 0.00021 -0.00792 -0.01138 0.00319 0.00294 73 4XY -0.00005 -0.00016 0.00130 0.00120 0.00486 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 8 H 1S -0.00011 0.07130 0.12994 -0.03648 -0.15885 77 2S -0.00033 0.00671 0.02706 -0.00760 -0.08543 78 3PX -0.00012 0.00793 0.01392 -0.00389 -0.00700 79 3PY 0.00005 -0.00513 -0.00900 0.00255 0.00453 80 3PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 81 9 N 1S -0.00015 -0.11421 0.04231 -0.16578 0.01437 82 2S 0.00031 0.23213 -0.08679 0.34007 -0.02939 83 2PX -0.00008 -0.01455 -0.01574 0.02770 -0.23547 84 2PY -0.00029 -0.00744 0.01202 0.01931 -0.12064 85 2PZ 0.00000 0.00011 -0.00004 0.00017 -0.00017 86 3S -0.00278 0.23335 -0.08794 0.34456 -0.06456 87 3PX 0.00078 -0.00702 -0.00914 0.00894 -0.09244 88 3PY 0.00334 -0.00359 0.01122 0.00863 -0.04737 89 3PZ 0.00000 0.00004 -0.00001 0.00006 -0.00009 90 4XX -0.00033 -0.00040 0.00366 -0.00389 -0.00205 91 4YY 0.00021 -0.00057 -0.00161 -0.00417 0.00335 92 4ZZ 0.00027 -0.00792 0.00292 -0.01145 0.00295 93 4XY 0.00006 0.00014 -0.00188 -0.00133 -0.00432 94 4XZ 0.00000 0.00000 0.00000 0.00001 -0.00003 95 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00002 96 10 H 1S -0.00008 0.07129 -0.03337 0.13078 -0.15888 97 2S 0.00029 0.00670 -0.00695 0.02722 -0.08546 98 3PX 0.00004 -0.00840 0.00378 -0.01485 0.00743 99 3PY -0.00049 -0.00430 0.00197 -0.00760 0.00380 100 3PZ 0.00000 -0.00001 0.00000 -0.00002 0.00002 101 11 N 1S -0.00017 -0.11422 0.12241 0.11951 0.01436 102 2S 0.00030 0.23216 -0.25111 -0.24518 -0.02939 103 2PX 0.00022 0.00082 -0.01162 0.01440 0.01345 104 2PY 0.00020 0.01632 0.02533 0.02343 0.26425 105 2PZ 0.00000 0.00011 -0.00013 -0.00013 -0.00018 106 3S -0.00268 0.23338 -0.25443 -0.24838 -0.06455 107 3PX -0.00258 0.00040 -0.00975 0.01087 0.00529 108 3PY -0.00215 0.00788 0.00928 0.00805 0.10376 109 3PZ 0.00000 0.00004 -0.00004 -0.00005 -0.00009 110 4XX 0.00006 -0.00063 0.00212 0.00252 0.00524 111 4YY -0.00024 -0.00034 0.00383 0.00329 -0.00394 112 4ZZ 0.00028 -0.00792 0.00845 0.00825 0.00295 113 4XY 0.00025 0.00002 -0.00249 0.00269 -0.00054 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00001 0.00001 0.00003 116 12 H 1S -0.00007 0.07130 -0.09657 -0.09429 -0.15889 117 2S 0.00033 0.00670 -0.02011 -0.01962 -0.08546 118 3PX 0.00044 0.00048 -0.00065 -0.00059 -0.00042 119 3PY 0.00019 0.00943 -0.01230 -0.01201 -0.00833 120 3PZ 0.00000 -0.00001 0.00001 0.00001 0.00002 11 12 13 14 15 O O O O O Eigenvalues -- -0.52459 -0.52457 -0.43398 -0.43397 -0.43202 1 1 B 1S 0.09115 0.12145 0.00046 0.01304 -0.00006 2 2S -0.15381 -0.20494 -0.00068 -0.01933 0.00009 3 2PX -0.04924 0.00740 0.08619 0.13007 -0.11589 4 2PY 0.06112 -0.06102 -0.15631 0.07534 0.22473 5 2PZ 0.00005 0.00003 -0.00016 -0.00002 0.00009 6 3S -0.08337 -0.11106 -0.00019 -0.00577 0.00001 7 3PX 0.03159 0.05270 0.00495 0.05541 -0.03984 8 3PY 0.02868 0.01761 -0.00466 0.02911 0.07715 9 3PZ -0.00001 -0.00002 -0.00004 0.00000 0.00003 10 4XX -0.00145 0.00085 0.02435 0.00357 -0.01183 11 4YY -0.00350 -0.00744 -0.02423 -0.00033 0.01181 12 4ZZ 0.00865 0.01153 -0.00003 -0.00079 0.00000 13 4XY 0.00488 0.00421 -0.01995 0.00542 0.00980 14 4XZ 0.00001 0.00001 -0.00003 0.00000 0.00002 15 4YZ 0.00000 0.00000 0.00001 0.00000 -0.00001 16 2 H 1S -0.06218 -0.08288 -0.00319 -0.08748 0.00043 17 2S -0.02146 -0.02859 -0.00227 -0.06222 0.00032 18 3PX -0.00421 -0.00513 0.00076 -0.00409 -0.00055 19 3PY -0.00158 -0.00306 -0.00184 -0.00200 0.00113 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 B 1S 0.05962 -0.13965 -0.01154 -0.00609 0.00005 22 2S -0.10060 0.23565 0.01711 0.00903 -0.00008 23 2PX -0.08771 -0.03893 0.09113 -0.15339 0.25260 24 2PY 0.01492 -0.02248 0.12831 0.07813 -0.01347 25 2PZ 0.00004 -0.00005 -0.00005 0.00015 -0.00009 26 3S -0.05454 0.12772 0.00512 0.00268 -0.00002 27 3PX -0.01413 -0.00226 0.00613 -0.00397 0.08671 28 3PY -0.02624 0.06335 0.05512 0.02953 -0.00466 29 3PZ 0.00000 0.00002 -0.00002 0.00004 -0.00003 30 4XX -0.00405 0.01003 0.00151 0.00420 -0.00148 31 4YY 0.00081 -0.00245 -0.00438 -0.00572 0.00150 32 4ZZ 0.00566 -0.01326 0.00069 0.00037 0.00000 33 4XY 0.00247 0.00021 -0.01661 0.02997 -0.01674 34 4XZ 0.00001 -0.00001 -0.00001 0.00002 -0.00002 35 4YZ -0.00001 0.00001 0.00001 -0.00002 0.00001 36 4 H 1S -0.04066 0.09529 0.07737 0.04095 -0.00040 37 2S -0.01404 0.03287 0.05502 0.02913 -0.00029 38 3PX -0.00044 -0.00060 0.00073 -0.00186 0.00126 39 3PY 0.00295 -0.00683 -0.00407 -0.00204 -0.00004 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5 B 1S -0.15073 0.01820 0.01108 -0.00694 0.00001 42 2S 0.25434 -0.03071 -0.01642 0.01029 -0.00002 43 2PX -0.02838 -0.04914 -0.15894 -0.01608 -0.13659 44 2PY 0.00463 -0.08183 -0.01140 -0.17186 -0.21109 45 2PZ -0.00011 0.00001 -0.00021 0.00013 0.00000 46 3S 0.13781 -0.01664 -0.00493 0.00310 0.00001 47 3PX 0.05634 -0.01440 -0.04658 0.02463 -0.04716 48 3PY -0.03843 -0.00711 0.02564 -0.02314 -0.07284 49 3PZ 0.00006 -0.00001 -0.00008 0.00005 0.00000 50 4XX 0.00157 0.00170 0.01761 0.02120 0.01305 51 4YY 0.00660 -0.00268 -0.01486 -0.02292 -0.01305 52 4ZZ -0.01431 0.00173 -0.00066 0.00042 0.00000 53 4XY 0.00715 0.00012 0.00311 0.01479 0.00678 54 4XZ 0.00002 0.00000 0.00002 0.00001 0.00002 55 4YZ -0.00001 0.00001 0.00001 0.00004 0.00003 56 6 H 1S 0.10285 -0.01242 -0.07418 0.04653 -0.00004 57 2S 0.03547 -0.00429 -0.05278 0.03311 -0.00002 58 3PX -0.00625 0.00041 0.00267 -0.00295 -0.00067 59 3PY 0.00395 -0.00102 -0.00299 -0.00011 -0.00104 60 3PZ -0.00001 0.00000 0.00000 0.00000 0.00000 61 7 N 1S -0.01054 0.00127 0.03387 -0.02125 0.00001 62 2S 0.02906 -0.00351 -0.07589 0.04760 -0.00003 63 2PX -0.10163 0.18092 -0.24459 0.21069 -0.16768 64 2PY 0.10974 0.24749 0.21484 -0.04620 -0.25904 65 2PZ 0.00005 -0.00001 -0.00001 0.00001 0.00000 66 3S -0.00994 0.00120 -0.09525 0.05973 -0.00003 67 3PX -0.05821 0.08220 -0.10178 0.09818 -0.05147 68 3PY 0.05726 0.10929 0.09977 -0.00946 -0.07949 69 3PZ 0.00003 0.00000 -0.00002 0.00001 0.00000 70 4XX 0.00195 0.00485 0.00590 -0.00733 0.00162 71 4YY -0.00192 -0.00485 0.00341 0.00149 -0.00161 72 4ZZ -0.00066 0.00008 -0.00251 0.00157 0.00000 73 4XY -0.00310 0.00301 -0.00824 0.00328 0.00084 74 4XZ 0.00000 0.00000 -0.00001 0.00001 0.00000 75 4YZ 0.00000 0.00000 0.00001 0.00000 0.00000 76 8 H 1S 0.09413 -0.01137 0.17661 -0.11078 0.00007 77 2S 0.05075 -0.00613 0.13398 -0.08404 0.00005 78 3PX 0.00528 0.00434 0.00531 -0.00081 -0.00612 79 3PY -0.00212 0.00795 -0.00094 0.00449 -0.00947 80 3PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 81 9 N 1S 0.00636 0.00849 0.00146 0.03996 -0.00020 82 2S -0.01756 -0.02342 -0.00329 -0.08952 0.00044 83 2PX 0.03447 -0.18815 -0.02946 0.33906 -0.14198 84 2PY -0.25933 0.11153 0.08810 0.17149 0.27319 85 2PZ -0.00005 -0.00010 -0.00013 0.00036 -0.00006 86 3S 0.00608 0.00800 -0.00410 -0.11237 0.00055 87 3PX 0.00707 -0.09489 -0.01940 0.14735 -0.04370 88 3PY -0.11982 0.04406 0.05111 0.07370 0.08354 89 3PZ -0.00003 -0.00004 -0.00007 0.00022 -0.00003 90 4XX -0.00475 0.00116 -0.00237 0.01042 -0.00146 91 4YY 0.00472 -0.00118 0.00277 0.00055 0.00141 92 4ZZ 0.00039 0.00053 -0.00011 -0.00296 0.00001 93 4XY 0.00116 -0.00469 0.00257 0.00768 0.00114 94 4XZ 0.00000 -0.00002 0.00000 0.00004 -0.00001 95 4YZ -0.00002 0.00001 0.00001 0.00002 0.00002 96 10 H 1S -0.05683 -0.07577 0.00764 0.20837 -0.00103 97 2S -0.03064 -0.04086 0.00580 0.15808 -0.00079 98 3PX 0.00632 0.00151 -0.00203 -0.00517 -0.00510 99 3PY -0.00494 0.00691 0.00349 -0.00275 0.01003 100 3PZ 0.00001 0.00001 0.00000 -0.00001 0.00000 101 11 N 1S 0.00415 -0.00976 -0.03534 -0.01871 0.00018 102 2S -0.01147 0.02693 0.07916 0.04193 -0.00040 103 2PX 0.28604 0.11408 -0.02480 0.09086 0.30733 104 2PY 0.04282 -0.14006 0.33768 0.17355 -0.01731 105 2PZ -0.00003 0.00011 -0.00039 -0.00005 0.00006 106 3S 0.00401 -0.00922 0.09937 0.05258 -0.00052 107 3PX 0.12779 0.05013 -0.01770 0.05210 0.09407 108 3PY 0.02518 -0.07666 0.14678 0.07458 -0.00554 109 3PZ -0.00002 0.00004 -0.00023 -0.00003 0.00003 110 4XX 0.00178 -0.00275 0.00260 0.00099 -0.00019 111 4YY -0.00180 0.00278 -0.01230 -0.00612 0.00024 112 4ZZ 0.00026 -0.00061 0.00262 0.00139 -0.00001 113 4XY 0.00570 0.00285 0.00096 -0.00390 -0.00200 114 4XZ 0.00002 0.00001 0.00000 0.00001 0.00002 115 4YZ 0.00001 -0.00002 0.00004 0.00002 0.00000 116 12 H 1S -0.03717 0.08711 -0.18426 -0.09758 0.00096 117 2S -0.02003 0.04698 -0.13978 -0.07403 0.00074 118 3PX 0.00825 0.00383 -0.00210 0.00344 0.01123 119 3PY -0.00262 0.00498 -0.00508 -0.00292 -0.00054 120 3PZ 0.00000 -0.00001 0.00001 0.00001 0.00000 16 17 18 19 20 O O O O O Eigenvalues -- -0.38646 -0.36135 -0.31997 -0.31995 -0.27592 1 1 B 1S -0.07273 0.00000 -0.01230 0.00480 0.00002 2 2S 0.11755 -0.00002 0.00270 -0.00105 -0.00001 3 2PX -0.15998 0.00026 -0.21661 0.16462 0.00008 4 2PY -0.08188 -0.00013 -0.17772 -0.08674 0.00004 5 2PZ 0.00008 0.15867 0.00005 -0.00024 0.01527 6 3S 0.12209 0.00000 0.03357 -0.01310 -0.00001 7 3PX -0.04030 0.00004 -0.00267 0.02166 0.00001 8 3PY -0.02063 -0.00002 -0.01859 -0.03299 -0.00002 9 3PZ 0.00005 0.08323 0.00002 -0.00011 0.00874 10 4XX 0.00566 0.00003 0.01978 0.00049 -0.00003 11 4YY -0.00625 -0.00002 -0.01589 -0.00201 0.00001 12 4ZZ -0.00227 -0.00001 0.00339 -0.00132 0.00001 13 4XY 0.00954 -0.00002 0.02179 -0.01535 0.00000 14 4XZ 0.00001 0.01395 0.00000 -0.00001 -0.01255 15 4YZ 0.00000 0.00714 0.00000 -0.00001 0.02632 16 2 H 1S 0.18148 -0.00010 0.21580 -0.08434 -0.00011 17 2S 0.17623 -0.00012 0.29159 -0.11397 -0.00016 18 3PX 0.00704 0.00000 0.00585 -0.00154 0.00000 19 3PY 0.00360 0.00000 0.00237 -0.00239 0.00000 20 3PZ 0.00000 0.00260 0.00000 0.00000 0.00029 21 3 B 1S -0.07273 0.00000 0.01032 0.00825 -0.00003 22 2S 0.11755 -0.00002 -0.00227 -0.00180 0.00005 23 2PX 0.00906 0.00022 -0.11353 0.11822 0.00015 24 2PY 0.17948 -0.00018 -0.22415 -0.18980 -0.00015 25 2PZ 0.00008 0.15866 0.00003 -0.00024 0.14120 26 3S 0.12210 0.00000 -0.02818 -0.02251 0.00005 27 3PX 0.00229 0.00003 -0.02674 0.03249 0.00005 28 3PY 0.04523 -0.00003 -0.00775 -0.00893 -0.00004 29 3PZ 0.00005 0.08325 0.00002 -0.00011 0.08107 30 4XX -0.01043 0.00000 0.02043 0.01512 0.00000 31 4YY 0.00984 0.00001 -0.02369 -0.01773 -0.00001 32 4ZZ -0.00227 -0.00001 -0.00284 -0.00227 0.00000 33 4XY 0.00119 -0.00004 0.00425 -0.01047 0.00000 34 4XZ 0.00000 -0.00079 0.00000 0.00001 -0.01718 35 4YZ -0.00001 -0.01565 -0.00001 0.00001 -0.00673 36 4 H 1S 0.18148 -0.00010 -0.18097 -0.14470 -0.00007 37 2S 0.17621 -0.00012 -0.24452 -0.19552 -0.00010 38 3PX -0.00040 0.00000 -0.00069 0.00141 0.00000 39 3PY -0.00789 0.00000 0.00531 0.00415 0.00000 40 3PZ 0.00000 0.00259 0.00000 0.00000 0.00265 41 5 B 1S -0.07273 -0.00002 0.00199 -0.01307 0.00004 42 2S 0.11755 0.00001 -0.00044 0.00288 -0.00006 43 2PX 0.15087 -0.00027 -0.12487 0.23068 0.00046 44 2PY -0.09759 0.00017 -0.11165 -0.17847 -0.00017 45 2PZ 0.00026 0.15867 -0.00007 0.00048 -0.15648 46 3S 0.12209 0.00008 -0.00542 0.03566 0.00006 47 3PX 0.03801 -0.00010 -0.02409 0.00623 0.00008 48 3PY -0.02459 0.00006 -0.03400 -0.01157 -0.00002 49 3PZ 0.00009 0.08321 -0.00002 0.00011 -0.08981 50 4XX 0.00388 0.00002 0.00648 0.01456 -0.00001 51 4YY -0.00447 0.00001 -0.00711 -0.01043 0.00001 52 4ZZ -0.00227 -0.00003 -0.00055 0.00359 0.00003 53 4XY -0.01072 -0.00002 0.00879 -0.02809 -0.00003 54 4XZ 0.00001 -0.01316 0.00001 0.00002 0.01376 55 4YZ -0.00001 0.00851 0.00003 -0.00001 0.00579 56 6 H 1S 0.18146 -0.00006 -0.03485 0.22908 0.00021 57 2S 0.17620 -0.00009 -0.04709 0.30953 0.00033 58 3PX -0.00664 0.00000 0.00003 -0.00573 0.00000 59 3PY 0.00429 0.00000 -0.00183 0.00343 0.00000 60 3PZ -0.00001 0.00260 0.00000 0.00000 -0.00294 61 7 N 1S 0.02550 0.00004 0.00041 -0.00272 0.00000 62 2S -0.05829 -0.00009 -0.00067 0.00441 0.00000 63 2PX 0.02075 -0.00020 0.16111 -0.04831 0.00007 64 2PY -0.01341 0.00013 0.22536 0.08138 -0.00013 65 2PZ 0.00008 0.27557 0.00007 -0.00044 0.41577 66 3S -0.08091 -0.00016 -0.00626 0.04122 0.00003 67 3PX 0.02079 -0.00009 0.07734 -0.02982 0.00006 68 3PY -0.01344 0.00006 0.10601 0.04302 -0.00008 69 3PZ 0.00004 0.18251 0.00005 -0.00032 0.32815 70 4XX -0.00152 0.00001 0.00495 0.00483 0.00000 71 4YY 0.00597 0.00000 -0.00489 -0.00527 -0.00001 72 4ZZ 0.00182 0.00000 0.00025 -0.00165 0.00001 73 4XY 0.00962 -0.00002 0.00453 -0.01036 0.00000 74 4XZ 0.00000 0.00430 0.00000 -0.00001 0.00180 75 4YZ 0.00000 -0.00278 0.00000 0.00001 0.00262 76 8 H 1S -0.04573 0.00020 -0.01080 0.07100 0.00002 77 2S -0.01744 0.00017 -0.00805 0.05294 0.00000 78 3PX -0.00176 0.00001 0.00389 0.00123 0.00000 79 3PY 0.00114 0.00000 0.00622 0.00053 -0.00001 80 3PZ 0.00000 0.00847 0.00000 -0.00002 0.01334 81 9 N 1S 0.02550 0.00005 -0.00257 0.00101 -0.00001 82 2S -0.05830 -0.00010 0.00417 -0.00163 0.00002 83 2PX -0.02197 -0.00035 0.02463 -0.14660 -0.00013 84 2PY -0.01126 -0.00001 0.12709 0.21784 0.00016 85 2PZ 0.00010 0.27553 0.00016 0.00005 -0.04057 86 3S -0.08091 -0.00020 0.03887 -0.01520 -0.00002 87 3PX -0.02202 -0.00020 0.01860 -0.07212 -0.00007 88 3PY -0.01128 0.00000 0.06373 0.10176 0.00013 89 3PZ 0.00006 0.18247 0.00013 0.00005 -0.03201 90 4XX -0.00311 -0.00002 0.00726 0.00253 0.00000 91 4YY 0.00756 -0.00001 -0.00768 -0.00237 0.00000 92 4ZZ 0.00182 0.00003 -0.00155 0.00061 0.00000 93 4XY -0.00855 0.00001 0.00753 -0.00742 -0.00002 94 4XZ -0.00001 -0.00456 0.00001 0.00000 -0.00341 95 4YZ -0.00001 -0.00233 0.00002 0.00000 0.00669 96 10 H 1S -0.04572 -0.00001 0.06689 -0.02615 -0.00008 97 2S -0.01743 -0.00005 0.04987 -0.01951 -0.00008 98 3PX 0.00186 -0.00002 -0.00185 -0.00290 0.00000 99 3PY 0.00095 0.00000 0.00208 0.00627 0.00001 100 3PZ 0.00001 0.00847 0.00000 0.00000 -0.00130 101 11 N 1S 0.02550 0.00005 0.00215 0.00173 -0.00008 102 2S -0.05829 -0.00010 -0.00350 -0.00280 0.00018 103 2PX 0.00128 -0.00014 0.17798 -0.21562 -0.00020 104 2PY 0.02467 0.00032 0.05802 0.06453 -0.00027 105 2PZ 0.00009 0.27556 -0.00017 0.00000 -0.37522 106 3S -0.08091 -0.00019 -0.03259 -0.02608 0.00031 107 3PX 0.00126 -0.00008 0.08459 -0.10183 -0.00013 108 3PY 0.02472 0.00018 0.03400 0.03576 -0.00027 109 3PZ 0.00006 0.18252 -0.00014 0.00001 -0.29614 110 4XX 0.01131 -0.00002 0.00862 0.00610 0.00002 111 4YY -0.00686 -0.00001 -0.00827 -0.00582 0.00001 112 4ZZ 0.00182 0.00004 0.00130 0.00104 -0.00004 113 4XY -0.00106 0.00000 0.00348 -0.00629 -0.00001 114 4XZ 0.00000 0.00026 0.00001 0.00000 -0.00433 115 4YZ 0.00001 0.00512 0.00001 0.00001 0.00013 116 12 H 1S -0.04573 -0.00001 -0.05608 -0.04486 -0.00011 117 2S -0.01744 -0.00005 -0.04180 -0.03346 -0.00011 118 3PX -0.00011 0.00000 0.00460 -0.00581 -0.00001 119 3PY -0.00209 0.00001 -0.00082 -0.00018 -0.00002 120 3PZ 0.00001 0.00847 0.00000 0.00000 -0.01203 21 22 23 24 25 O V V V V Eigenvalues -- -0.27592 0.02423 0.02424 0.08954 0.11825 1 1 B 1S 0.00006 -0.00002 0.00005 0.00649 0.00967 2 2S -0.00007 0.00000 -0.00010 -0.06744 -0.01119 3 2PX -0.00019 0.00008 -0.00019 0.09888 -0.01736 4 2PY 0.00014 -0.00005 0.00017 0.05061 -0.06951 5 2PZ -0.17186 0.39831 -0.12673 -0.00017 -0.00012 6 3S -0.00008 0.00041 -0.00014 -0.09066 -0.01108 7 3PX -0.00007 0.00009 -0.00016 0.07135 0.24044 8 3PY 0.00002 -0.00022 0.00015 0.03646 -0.41575 9 3PZ -0.09865 0.55617 -0.17703 -0.00009 -0.00015 10 4XX -0.00001 -0.00001 0.00001 0.00457 -0.00300 11 4YY 0.00001 0.00001 -0.00001 -0.01122 0.00913 12 4ZZ 0.00001 0.00001 0.00001 0.00044 -0.00310 13 4XY 0.00001 0.00000 0.00000 0.01265 0.00143 14 4XZ -0.00940 -0.01194 -0.00638 0.00000 0.00000 15 4YZ -0.00190 0.00114 0.01952 -0.00001 0.00000 16 2 H 1S 0.00000 -0.00006 0.00003 -0.00055 0.00674 17 2S 0.00000 -0.00029 0.00007 0.21399 0.00611 18 3PX 0.00000 0.00000 0.00000 -0.00263 0.00343 19 3PY 0.00000 0.00000 0.00000 -0.00135 -0.00589 20 3PZ -0.00323 0.01440 -0.00458 0.00000 0.00000 21 3 B 1S -0.00005 0.00000 0.00006 0.00649 0.01376 22 2S 0.00005 0.00004 -0.00009 -0.06743 -0.01586 23 2PX 0.00014 0.00002 -0.00025 -0.00560 0.05136 24 2PY -0.00001 0.00001 0.00012 -0.11094 0.06446 25 2PZ 0.09916 -0.30886 -0.28158 -0.00017 -0.00011 26 3S 0.00006 -0.00031 -0.00029 -0.09066 -0.01605 27 3PX 0.00002 -0.00013 -0.00029 -0.00400 0.42474 28 3PY -0.00004 -0.00005 0.00006 -0.08000 -0.05623 29 3PZ 0.05693 -0.43140 -0.39332 -0.00009 -0.00020 30 4XX -0.00001 0.00000 -0.00001 -0.01676 0.00845 31 4YY 0.00002 0.00001 0.00001 0.01012 0.00026 32 4ZZ -0.00002 -0.00002 0.00000 0.00044 -0.00440 33 4XY -0.00002 0.00000 -0.00001 0.00157 0.00536 34 4XZ 0.02365 0.01392 -0.01606 0.00000 0.00000 35 4YZ -0.00653 -0.00855 -0.00635 0.00001 0.00000 36 4 H 1S 0.00009 0.00004 0.00005 -0.00055 0.00958 37 2S 0.00013 0.00024 0.00019 0.21396 0.00865 38 3PX 0.00000 0.00000 -0.00001 0.00015 0.00603 39 3PY 0.00000 0.00000 0.00000 0.00295 -0.00083 40 3PZ 0.00186 -0.01116 -0.01018 0.00000 0.00000 41 5 B 1S -0.00002 0.00000 0.00000 0.00647 -0.02341 42 2S 0.00003 0.00000 0.00000 -0.06739 0.02705 43 2PX -0.00007 0.00020 -0.00035 -0.09329 -0.09903 44 2PY 0.00030 0.00013 0.00029 0.06034 0.05700 45 2PZ 0.07274 -0.08941 0.40829 -0.00027 -0.00016 46 3S -0.00003 -0.00004 0.00019 -0.09074 0.02689 47 3PX 0.00000 0.00028 -0.00065 -0.06715 0.02129 48 3PY 0.00006 0.00011 0.00048 0.04342 -0.07639 49 3PZ 0.04171 -0.12491 0.57009 -0.00014 0.00013 50 4XX -0.00004 0.00000 -0.00001 0.00223 -0.00546 51 4YY 0.00004 0.00000 0.00000 -0.00886 -0.00938 52 4ZZ -0.00001 0.00000 0.00001 0.00045 0.00750 53 4XY -0.00001 -0.00001 0.00002 -0.01424 -0.00677 54 4XZ 0.01113 0.00938 0.01117 0.00001 0.00000 55 4YZ 0.02440 0.01868 -0.00180 0.00000 0.00000 56 6 H 1S -0.00010 0.00000 -0.00001 -0.00054 -0.01629 57 2S -0.00015 -0.00001 0.00006 0.21389 -0.01469 58 3PX 0.00000 0.00001 -0.00001 0.00248 0.00034 59 3PY 0.00000 0.00001 0.00001 -0.00161 -0.00111 60 3PZ 0.00137 -0.00323 0.01476 0.00000 0.00000 61 7 N 1S 0.00000 0.00000 0.00001 0.05878 -0.08569 62 2S 0.00000 0.00000 -0.00001 -0.10665 0.10274 63 2PX -0.00013 -0.00002 0.00006 0.09516 -0.19562 64 2PY -0.00009 0.00001 -0.00004 -0.06155 0.12885 65 2PZ -0.19320 -0.05052 0.23084 0.00014 0.00023 66 3S -0.00001 0.00005 -0.00021 -0.69369 1.39757 67 3PX -0.00008 -0.00002 0.00007 0.29826 -0.49880 68 3PY -0.00004 0.00001 -0.00004 -0.19290 0.31557 69 3PZ -0.15249 -0.07033 0.32132 0.00002 0.00038 70 4XX 0.00001 0.00000 0.00000 0.01926 -0.02483 71 4YY 0.00000 0.00000 0.00001 0.00741 -0.02561 72 4ZZ 0.00000 0.00000 0.00001 0.00875 -0.03023 73 4XY 0.00000 0.00000 0.00001 -0.01521 -0.00421 74 4XZ 0.00368 -0.01498 -0.01115 -0.00002 -0.00001 75 4YZ 0.00577 -0.02677 -0.00077 0.00001 0.00001 76 8 H 1S -0.00001 0.00000 -0.00002 0.10135 -0.06134 77 2S 0.00000 0.00001 -0.00003 0.94657 -1.27313 78 3PX -0.00001 0.00000 0.00000 -0.00608 0.00555 79 3PY 0.00000 0.00000 0.00000 0.00393 -0.00287 80 3PZ -0.00620 -0.00174 0.00795 0.00001 0.00000 81 9 N 1S 0.00009 0.00007 -0.00002 0.05878 0.03538 82 2S -0.00022 -0.00012 0.00006 -0.10666 -0.04242 83 2PX -0.00032 -0.00020 0.00009 -0.10088 -0.09422 84 2PY -0.00025 -0.00004 -0.00001 -0.05164 -0.02825 85 2PZ 0.45670 0.22517 -0.07158 -0.00011 -0.00004 86 3S -0.00042 -0.00059 0.00012 -0.69374 -0.57701 87 3PX -0.00031 -0.00029 0.00017 -0.31613 -0.19236 88 3PY -0.00018 -0.00002 0.00004 -0.16190 -0.15929 89 3PZ 0.36045 0.31343 -0.09965 -0.00052 -0.00032 90 4XX -0.00002 0.00002 0.00000 0.02178 0.00113 91 4YY -0.00001 0.00002 -0.00002 0.00490 0.01969 92 4ZZ 0.00005 0.00001 0.00000 0.00875 0.01248 93 4XY 0.00000 -0.00001 0.00002 0.01353 0.00568 94 4XZ -0.00040 0.01209 0.01114 0.00001 0.00000 95 4YZ 0.00055 -0.00448 -0.02785 0.00001 0.00000 96 10 H 1S 0.00007 0.00015 0.00001 0.10135 0.02534 97 2S 0.00008 0.00038 -0.00003 0.94653 0.52579 98 3PX -0.00002 0.00000 0.00001 0.00644 -0.00025 99 3PY -0.00001 -0.00001 -0.00001 0.00330 0.00613 100 3PZ 0.01465 0.00776 -0.00247 0.00001 0.00001 101 11 N 1S -0.00005 -0.00005 -0.00005 0.05878 0.05029 102 2S 0.00012 0.00009 0.00011 -0.10666 -0.06029 103 2PX 0.00009 0.00002 0.00006 0.00572 -0.00887 104 2PY -0.00030 -0.00015 -0.00015 0.11319 0.13811 105 2PZ -0.26345 -0.17461 -0.15916 -0.00011 -0.00012 106 3S 0.00028 0.00049 0.00036 -0.69378 -0.82027 107 3PX 0.00009 0.00008 0.00007 0.01800 0.06569 108 3PY -0.00024 -0.00018 -0.00028 0.35475 0.34355 109 3PZ -0.20792 -0.24299 -0.22149 -0.00052 -0.00052 110 4XX 0.00000 -0.00001 -0.00004 -0.00103 0.01777 111 4YY 0.00002 -0.00002 0.00001 0.02771 0.01183 112 4ZZ -0.00003 -0.00001 0.00000 0.00875 0.01774 113 4XY 0.00001 0.00000 0.00001 0.00168 0.01040 114 4XZ 0.00616 -0.02074 0.02344 0.00000 0.00000 115 4YZ -0.00037 0.00782 0.00499 -0.00001 0.00001 116 12 H 1S 0.00002 -0.00014 -0.00005 0.10135 0.03601 117 2S 0.00001 -0.00033 -0.00018 0.94658 0.74722 118 3PX 0.00000 -0.00001 0.00001 -0.00037 -0.00514 119 3PY -0.00002 0.00000 -0.00001 -0.00723 -0.00340 120 3PZ -0.00845 -0.00602 -0.00549 0.00001 0.00002 26 27 28 29 30 V V V V V Eigenvalues -- 0.11826 0.12502 0.16900 0.19642 0.19643 1 1 B 1S -0.02146 -0.00005 -0.07365 0.02971 -0.08180 2 2S 0.02476 -0.00027 -0.03060 -0.03151 0.08696 3 2PX 0.10416 -0.00007 -0.07358 -0.01254 -0.19899 4 2PY 0.02599 0.00003 -0.03765 0.17821 -0.03482 5 2PZ -0.00003 0.20588 -0.00036 0.00006 0.00007 6 3S 0.02495 0.00234 1.60992 -0.48255 1.32819 7 3PX 0.05031 0.00041 0.07750 -0.28333 -0.43063 8 3PY -0.21723 -0.00014 0.03942 0.81223 0.12684 9 3PZ 0.00031 0.52704 -0.00102 0.00035 -0.00008 10 4XX -0.00557 -0.00002 -0.00225 0.01523 0.00919 11 4YY -0.00802 0.00000 0.00482 -0.02065 0.00575 12 4ZZ 0.00687 0.00004 0.01933 -0.00702 0.01937 13 4XY 0.00699 0.00000 -0.00566 -0.01119 -0.01175 14 4XZ -0.00001 -0.01247 0.00004 -0.00003 0.00000 15 4YZ -0.00001 -0.00637 0.00001 -0.00001 0.00000 16 2 H 1S -0.01495 -0.00013 -0.07670 0.02023 -0.05574 17 2S -0.01348 -0.00095 -0.82841 0.41643 -1.14731 18 3PX 0.00067 0.00000 0.00284 -0.00790 0.00363 19 3PY -0.00311 0.00000 0.00145 0.01030 0.00707 20 3PZ 0.00001 0.01169 -0.00003 0.00001 0.00000 21 3 B 1S 0.01910 -0.00005 -0.07366 -0.08569 0.01521 22 2S -0.02205 -0.00027 -0.03067 0.09099 -0.01612 23 2PX -0.02982 -0.00005 0.00417 -0.02029 -0.17376 24 2PY 0.09473 0.00005 0.08250 0.20342 -0.02710 25 2PZ 0.00005 0.20575 -0.00036 0.00006 0.00007 26 3S -0.02201 0.00234 1.61053 1.39173 -0.24717 27 3PX -0.30937 0.00030 -0.00440 -0.14094 -0.89456 28 3PY -0.03267 -0.00032 -0.08718 0.34794 -0.01506 29 3PZ -0.00027 0.52707 -0.00102 -0.00014 0.00033 30 4XX 0.01067 0.00000 0.00731 0.01501 -0.00486 31 4YY 0.00143 -0.00002 -0.00472 0.00065 0.00209 32 4ZZ -0.00611 0.00004 0.01932 0.02028 -0.00360 33 4XY -0.00474 0.00001 -0.00071 -0.00520 -0.02418 34 4XZ 0.00000 0.00071 0.00001 0.00000 -0.00001 35 4YZ -0.00001 0.01398 -0.00004 0.00000 0.00003 36 4 H 1S 0.01330 -0.00013 -0.07671 -0.05839 0.01036 37 2S 0.01187 -0.00095 -0.82832 -1.20146 0.21311 38 3PX -0.00439 0.00000 -0.00016 -0.00271 -0.01330 39 3PY -0.00051 0.00000 -0.00318 -0.00662 0.00187 40 3PZ -0.00001 0.01169 -0.00003 0.00000 0.00001 41 5 B 1S 0.00234 -0.00004 -0.07362 0.05600 0.06661 42 2S -0.00274 -0.00034 -0.03055 -0.05950 -0.07081 43 2PX -0.02235 -0.00020 0.06934 -0.03830 -0.19308 44 2PY -0.05569 0.00013 -0.04482 0.18409 -0.00909 45 2PZ 0.00002 0.20592 -0.00023 -0.00020 -0.00023 46 3S -0.00237 0.00252 1.60922 -0.90940 -1.08176 47 3PX -0.28940 -0.00096 -0.07285 0.18973 -0.53937 48 3PY -0.43617 0.00062 0.04697 0.70360 -0.34563 49 3PZ -0.00001 0.52714 -0.00082 -0.00025 -0.00030 50 4XX -0.00512 -0.00003 -0.00119 0.01194 -0.01629 51 4YY 0.00662 -0.00002 0.00377 -0.02217 0.00412 52 4ZZ -0.00076 0.00007 0.01933 -0.01325 -0.01578 53 4XY -0.00226 0.00001 0.00635 0.00257 -0.01278 54 4XZ 0.00000 0.01176 -0.00004 0.00003 0.00001 55 4YZ 0.00000 -0.00760 0.00003 0.00000 -0.00003 56 6 H 1S 0.00163 -0.00007 -0.07669 0.03817 0.04541 57 2S 0.00145 -0.00058 -0.82824 0.78546 0.93450 58 3PX -0.00411 -0.00001 -0.00267 0.00935 -0.00034 59 3PY -0.00619 0.00001 0.00173 0.00634 -0.01019 60 3PZ 0.00000 0.01169 -0.00003 0.00000 0.00000 61 7 N 1S 0.00861 0.00009 0.06421 0.03513 0.04177 62 2S -0.01032 -0.00008 -0.06505 -0.04392 -0.05227 63 2PX 0.03029 -0.00011 -0.02795 -0.08869 -0.08818 64 2PY 0.00351 0.00007 0.01806 0.03868 0.07272 65 2PZ -0.00002 -0.27817 0.00042 0.00002 0.00003 66 3S -0.14043 -0.00144 -1.08062 -0.60281 -0.71669 67 3PX 0.01766 -0.00059 -0.30750 -0.23264 -0.21778 68 3PY -0.08179 0.00038 0.19868 0.08697 0.19409 69 3PZ -0.00004 -0.42578 0.00073 0.00002 0.00002 70 4XX -0.00797 0.00002 0.00855 -0.00055 0.00317 71 4YY 0.01303 0.00002 0.01340 0.01594 0.01511 72 4ZZ 0.00304 0.00006 0.04147 0.01473 0.01751 73 4XY -0.00501 0.00000 0.00622 0.01533 0.02023 74 4XZ 0.00000 0.00963 -0.00001 0.00000 0.00000 75 4YZ 0.00000 -0.00624 0.00000 -0.00001 0.00000 76 8 H 1S 0.00616 -0.00004 -0.02426 -0.06006 -0.07143 77 2S 0.12786 -0.00004 -0.05281 -0.41391 -0.49213 78 3PX 0.00278 -0.00001 -0.00458 -0.00037 0.00418 79 3PY 0.00544 0.00001 0.00297 -0.00475 0.00149 80 3PZ 0.00000 -0.00994 0.00002 0.00000 0.00000 81 9 N 1S -0.07850 0.00008 0.06422 0.01863 -0.05132 82 2S 0.09411 0.00000 -0.06503 -0.02329 0.06420 83 2PX 0.18739 0.00018 0.02954 0.05382 -0.12098 84 2PY 0.10496 0.00005 0.01508 0.00596 -0.06973 85 2PZ 0.00040 -0.27818 0.00037 0.00005 -0.00002 86 3S 1.28036 -0.00192 -1.08069 -0.31968 0.88062 87 3PX 0.49250 0.00057 0.32581 0.14428 -0.30460 88 3PY 0.22485 0.00027 0.16651 0.00049 -0.18238 89 3PZ 0.00106 -0.42583 0.00041 0.00009 0.00004 90 4XX -0.02504 0.00001 0.00753 -0.00279 0.00125 91 4YY -0.02117 0.00002 0.01444 0.01094 -0.02372 92 4ZZ -0.02770 0.00009 0.04148 0.00781 -0.02152 93 4XY 0.00615 0.00001 -0.00553 -0.00597 0.02182 94 4XZ 0.00003 -0.01021 0.00002 0.00001 0.00002 95 4YZ 0.00001 -0.00524 0.00001 -0.00001 0.00002 96 10 H 1S -0.05620 -0.00017 -0.02425 -0.03182 0.08772 97 2S -1.16653 0.00028 -0.05245 -0.21940 0.60448 98 3PX -0.00622 0.00001 0.00486 0.00127 0.00380 99 3PY -0.00036 0.00001 0.00249 -0.00512 -0.00015 100 3PZ -0.00001 -0.00994 0.00004 0.00001 0.00000 101 11 N 1S 0.06991 0.00008 0.06420 -0.05375 0.00952 102 2S -0.08379 0.00000 -0.06504 0.06723 -0.01192 103 2PX 0.02104 0.00003 -0.00165 0.01092 0.01881 104 2PY 0.19027 -0.00019 -0.03320 0.14574 -0.02688 105 2PZ -0.00039 -0.27824 0.00037 -0.00003 0.00005 106 3S -1.14037 -0.00193 -1.08039 0.92237 -0.16343 107 3PX -0.01027 -0.00001 -0.01835 0.03077 0.06500 108 3PY 0.48250 -0.00063 -0.36542 0.37001 -0.06908 109 3PZ -0.00098 -0.42583 0.00041 0.00002 0.00009 110 4XX 0.02273 0.00001 0.01685 -0.03530 0.00653 111 4YY 0.01842 0.00002 0.00509 0.01177 -0.00236 112 4ZZ 0.02467 0.00009 0.04146 -0.02254 0.00399 113 4XY -0.00799 0.00001 -0.00069 0.00331 0.00258 114 4XZ 0.00000 0.00058 0.00000 -0.00001 0.00001 115 4YZ 0.00003 0.01146 -0.00003 -0.00003 -0.00001 116 12 H 1S 0.05002 -0.00018 -0.02426 0.09189 -0.01627 117 2S 1.03855 0.00029 -0.05277 0.63329 -0.11217 118 3PX 0.00331 0.00000 -0.00028 0.00078 0.00541 119 3PY -0.00525 -0.00001 -0.00545 -0.00351 0.00034 120 3PZ 0.00001 -0.00994 0.00004 0.00000 0.00001 31 32 33 34 35 V V V V V Eigenvalues -- 0.24249 0.27181 0.27181 0.28702 0.34573 1 1 B 1S 0.00000 -0.04683 0.00696 -0.04005 -0.05997 2 2S 0.00004 -0.04796 0.00683 0.27237 0.00424 3 2PX 0.01652 -0.21565 0.07804 -0.15211 0.12263 4 2PY -0.03232 -0.12681 -0.07095 -0.07785 0.27141 5 2PZ 0.00000 0.00003 0.00022 -0.00037 0.00030 6 3S -0.00013 1.63133 -0.24068 -0.46660 1.48587 7 3PX -0.74073 -0.61369 0.70675 -1.15958 1.19248 8 3PY 1.44649 -0.53364 -1.12093 -0.59457 0.95023 9 3PZ 0.00053 -0.00030 -0.00066 0.00100 -0.00080 10 4XX 0.00074 0.01103 -0.01761 -0.00565 0.01947 11 4YY -0.00075 0.00842 0.01475 0.00713 -0.00794 12 4ZZ 0.00001 0.01339 -0.00198 -0.00635 0.02561 13 4XY -0.00062 0.00773 0.01218 -0.01021 0.00557 14 4XZ 0.00000 0.00000 0.00002 -0.00004 0.00003 15 4YZ 0.00000 -0.00001 0.00000 0.00000 0.00000 16 2 H 1S -0.00001 -0.02920 0.00436 -0.01422 0.00993 17 2S -0.00015 -1.52100 0.22624 -1.09639 0.74009 18 3PX -0.00488 0.00543 0.00676 0.00850 -0.00612 19 3PY 0.00953 0.00008 -0.01481 0.00433 0.00234 20 3PZ 0.00000 0.00000 0.00000 0.00001 -0.00001 21 3 B 1S 0.00001 0.01740 -0.04397 -0.04004 0.09294 22 2S 0.00002 0.01784 -0.04529 0.27246 -0.00708 23 2PX -0.03632 0.08799 0.04852 0.00861 0.05800 24 2PY 0.00182 -0.09746 0.23247 0.17113 0.35809 25 2PZ 0.00000 0.00021 0.00008 -0.00037 -0.00009 26 3S -0.00022 -0.60637 1.53358 -0.46686 -2.30146 27 3PX 1.62266 1.22453 0.52801 0.06635 0.18182 28 3PY -0.08202 -0.35627 0.71550 1.30425 2.30840 29 3PZ -0.00053 -0.00057 -0.00045 0.00100 0.00085 30 4XX 0.00009 0.00051 0.00406 0.01157 0.00959 31 4YY -0.00009 -0.00774 0.01422 -0.01014 -0.02752 32 4ZZ 0.00000 -0.00498 0.01259 -0.00633 -0.03966 33 4XY 0.00104 0.02057 0.00892 -0.00126 -0.00010 34 4XZ 0.00000 0.00000 0.00001 -0.00002 -0.00001 35 4YZ 0.00000 -0.00002 0.00000 0.00003 0.00001 36 4 H 1S 0.00000 0.01087 -0.02744 -0.01425 -0.01542 37 2S 0.00009 0.56584 -1.42891 -1.09895 -1.14592 38 3PX 0.01069 0.01536 0.00581 -0.00048 0.00070 39 3PY -0.00054 0.00104 -0.00487 -0.00954 -0.00683 40 3PZ 0.00000 0.00000 0.00000 0.00001 0.00001 41 5 B 1S -0.00001 0.02943 0.03715 -0.04008 -0.03296 42 2S -0.00005 0.03013 0.03771 0.27221 0.00226 43 2PX 0.01974 -0.08924 -0.19988 0.14328 0.01497 44 2PY 0.03051 0.15080 0.05548 -0.09271 0.25890 45 2PZ 0.00000 -0.00017 -0.00022 -0.00014 0.00008 46 3S 0.00037 -1.02495 -1.29203 -0.46640 0.81687 47 3PX -0.88265 0.15161 -0.97655 1.09234 -0.49028 48 3PY -1.36420 1.14718 -0.35605 -0.70702 0.75482 49 3PZ 0.00000 -0.00034 -0.00043 0.00244 -0.00113 50 4XX -0.00083 0.00623 -0.02076 -0.00379 0.01505 51 4YY 0.00083 -0.01845 0.00536 0.00519 -0.00872 52 4ZZ 0.00000 -0.00841 -0.01061 -0.00637 0.01408 53 4XY -0.00043 0.01134 -0.00058 0.01152 -0.00214 54 4XZ 0.00000 0.00001 0.00000 0.00003 0.00001 55 4YZ 0.00001 0.00001 -0.00002 -0.00002 0.00001 56 6 H 1S 0.00000 0.01835 0.02316 -0.01418 0.00546 57 2S 0.00010 0.95531 1.20600 -1.09465 0.40692 58 3PX -0.00582 0.00956 -0.00230 -0.00802 0.00524 59 3PY -0.00899 0.00916 -0.01068 0.00518 0.00366 60 3PZ 0.00000 0.00001 0.00001 0.00000 0.00001 61 7 N 1S 0.00000 -0.01502 -0.01892 -0.03218 -0.01226 62 2S -0.00001 -0.00811 -0.01020 -0.01531 0.01298 63 2PX 0.08454 0.16235 0.01491 0.10433 0.15879 64 2PY 0.13075 0.09759 -0.17026 -0.06754 0.16770 65 2PZ 0.00000 0.00002 0.00003 -0.00005 -0.00003 66 3S -0.00003 0.48019 0.60484 0.97379 0.27936 67 3PX 0.42651 0.48589 0.03383 0.75851 0.77032 68 3PY 0.65943 0.30325 -0.51136 -0.49042 0.78316 69 3PZ 0.00000 0.00010 0.00013 -0.00044 -0.00004 70 4XX 0.02051 0.00601 -0.02009 -0.02074 -0.04228 71 4YY -0.02051 -0.02641 -0.00563 0.00174 0.04018 72 4ZZ 0.00000 -0.00857 -0.01078 -0.03859 -0.00718 73 4XY 0.01066 -0.00002 -0.01442 0.02882 -0.00609 74 4XZ -0.00001 0.00001 0.00000 -0.00002 0.00001 75 4YZ -0.00001 0.00001 -0.00001 0.00002 0.00000 76 8 H 1S -0.00002 0.04695 0.05922 -0.02462 -0.02799 77 2S -0.00009 0.46825 0.58994 0.60920 0.11484 78 3PX -0.01024 -0.00685 -0.00060 0.00658 0.01559 79 3PY -0.01584 -0.00416 0.00720 -0.00424 0.01744 80 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 81 9 N 1S 0.00000 0.02392 -0.00352 -0.03215 -0.02231 82 2S 0.00002 0.01291 -0.00187 -0.01535 0.02361 83 2PX 0.07093 0.13263 0.08049 -0.11042 -0.15365 84 2PY -0.13853 0.03217 -0.20011 -0.05662 0.13136 85 2PZ 0.00007 0.00012 0.00006 -0.00028 0.00001 86 3S 0.00003 -0.76477 0.11241 0.97289 0.50841 87 3PX 0.35787 0.38924 0.24804 -0.80370 -0.76259 88 3PY -0.69887 0.09029 -0.60868 -0.41123 0.60482 89 3PZ 0.00022 0.00013 0.00027 -0.00059 0.00004 90 4XX -0.01824 0.00780 -0.01660 -0.02553 -0.04135 91 4YY 0.01824 0.02468 0.01181 0.00653 0.03752 92 4ZZ 0.00000 0.01365 -0.00199 -0.03859 -0.01308 93 4XY 0.01519 -0.00808 0.01409 -0.02562 0.00148 94 4XZ 0.00000 -0.00002 0.00002 -0.00001 -0.00003 95 4YZ -0.00002 -0.00001 -0.00001 -0.00003 0.00000 96 10 H 1S 0.00002 -0.07473 0.01107 -0.02464 -0.05093 97 2S -0.00015 -0.74567 0.10971 0.60858 0.20888 98 3PX -0.00859 -0.00557 -0.00341 -0.00698 -0.01453 99 3PY 0.01679 -0.00134 0.00848 -0.00355 0.01394 100 3PZ 0.00000 -0.00001 0.00000 -0.00001 -0.00001 101 11 N 1S 0.00000 -0.00890 0.02251 -0.03210 0.03463 102 2S -0.00001 -0.00479 0.01219 -0.01531 -0.03668 103 2PX -0.15549 0.20414 0.07348 0.00629 0.03403 104 2PY 0.00790 0.03910 -0.12871 0.12380 -0.12129 105 2PZ -0.00007 0.00003 0.00013 -0.00028 0.00009 106 3S -0.00006 0.28447 -0.71975 0.97136 -0.78904 107 3PX -0.78445 0.62203 0.22475 0.04548 0.15825 108 3PY 0.03973 0.11290 -0.37704 0.90067 -0.63466 109 3PZ -0.00022 0.00023 0.00020 -0.00059 0.00020 110 4XX -0.00227 -0.00820 0.02587 0.01776 -0.03172 111 4YY 0.00227 -0.00389 0.00469 -0.03668 0.03766 112 4ZZ 0.00000 -0.00508 0.01287 -0.03854 0.02031 113 4XY -0.02584 0.02061 0.00680 -0.00317 -0.00409 114 4XZ -0.00002 0.00001 0.00000 0.00002 -0.00002 115 4YZ 0.00000 -0.00002 0.00002 0.00003 -0.00003 116 12 H 1S 0.00000 0.02780 -0.07022 -0.02468 0.07901 117 2S 0.00024 0.27726 -0.70143 0.60778 -0.32471 118 3PX 0.01884 -0.00865 -0.00311 0.00039 0.00356 119 3PY -0.00095 -0.00164 0.00539 0.00781 -0.01040 120 3PZ 0.00000 0.00001 -0.00001 -0.00001 0.00000 36 37 38 39 40 V V V V V Eigenvalues -- 0.34576 0.42107 0.45501 0.45501 0.47908 1 1 B 1S 0.07270 -0.00003 0.00632 0.00582 0.00002 2 2S -0.00569 0.00033 0.56760 0.52258 -0.00032 3 2PX -0.32092 0.00018 -0.40086 -0.26033 0.00006 4 2PY 0.00777 0.00012 -0.07171 -0.27827 0.00003 5 2PZ 0.00020 0.67310 -0.00005 -0.00047 0.56833 6 3S -1.79972 0.00004 -1.02034 -0.93946 0.00030 7 3PX -1.72466 -0.00057 1.15983 0.94532 -0.00050 8 3PY -0.60310 -0.00041 0.44368 0.64717 -0.00047 9 3PZ 0.00038 -0.59855 -0.00002 0.00076 -0.69458 10 4XX -0.00992 0.00009 0.08218 0.04031 0.00008 11 4YY -0.00409 -0.00004 0.02251 0.05606 -0.00005 12 4ZZ -0.03104 0.00001 -0.01322 -0.01217 -0.00004 13 4XY -0.01814 -0.00003 0.00492 0.03396 -0.00006 14 4XZ 0.00001 -0.00706 -0.00005 -0.00006 0.02301 15 4YZ 0.00000 -0.00363 0.00000 0.00000 0.01999 16 2 H 1S -0.01205 -0.00004 0.22916 0.21097 -0.00012 17 2S -0.89616 -0.00054 0.68341 0.62905 -0.00045 18 3PX 0.00290 0.00000 0.01255 0.01406 0.00000 19 3PY 0.00599 0.00000 0.00951 0.00385 0.00000 20 3PZ 0.00001 0.01140 0.00000 0.00001 -0.00200 21 3 B 1S 0.01560 -0.00003 -0.00820 0.00257 -0.00007 22 2S -0.00132 0.00033 -0.73638 0.23036 -0.00061 23 2PX -0.23397 -0.00004 0.02685 0.17522 -0.00054 24 2PY 0.07236 -0.00021 -0.50729 0.14939 -0.00034 25 2PZ 0.00035 0.67374 0.00024 -0.00040 -0.92673 26 3S -0.38570 0.00004 1.32374 -0.41418 0.00190 27 3PX -0.36639 0.00014 0.02211 -0.21346 0.00078 28 3PY 0.40692 0.00068 1.60256 -0.49070 0.00018 29 3PZ -0.00024 -0.59931 -0.00031 0.00069 1.13281 30 4XX 0.00051 0.00000 -0.03996 0.01588 -0.00009 31 4YY -0.00352 0.00005 -0.09585 0.02660 -0.00012 32 4ZZ -0.00665 0.00001 0.01715 -0.00536 0.00007 33 4XY -0.01252 -0.00008 0.00784 0.03613 0.00003 34 4XZ 0.00001 0.00040 0.00003 -0.00001 0.00363 35 4YZ -0.00002 0.00791 -0.00006 0.00003 0.04818 36 4 H 1S -0.00259 -0.00004 -0.29727 0.09299 -0.00022 37 2S -0.19200 -0.00054 -0.88660 0.27726 -0.00025 38 3PX -0.00627 0.00000 0.00222 0.00354 0.00000 39 3PY -0.00082 0.00000 0.02003 -0.00648 0.00001 40 3PZ 0.00000 0.01140 0.00000 0.00001 0.00328 41 5 B 1S -0.08827 0.00005 0.00188 -0.00838 0.00006 42 2S 0.00664 0.00095 0.16869 -0.75293 0.00081 43 2PX -0.33351 0.00064 0.19018 -0.41291 0.00023 44 2PY 0.11549 -0.00041 0.08089 0.31276 0.00000 45 2PZ 0.00021 0.67300 -0.00060 0.00268 0.35929 46 3S 2.18650 -0.00281 -0.30329 1.35357 -0.00213 47 3PX -1.92094 -0.00024 -0.41264 1.35129 -0.00061 48 3PY 1.07916 0.00015 0.03754 -0.92533 0.00026 49 3PZ -0.00301 -0.59846 0.00045 -0.00202 -0.43907 50 4XX 0.01229 0.00015 0.04664 -0.07440 0.00018 51 4YY 0.00471 0.00013 -0.01553 -0.06444 0.00003 52 4ZZ 0.03772 -0.00009 -0.00393 0.01752 -0.00007 53 4XY -0.02029 -0.00003 0.00828 0.03252 0.00000 54 4XZ 0.00001 0.00666 0.00008 -0.00022 -0.01109 55 4YZ -0.00001 -0.00433 0.00001 0.00016 0.01729 56 6 H 1S 0.01464 0.00042 0.06810 -0.30393 0.00035 57 2S 1.08890 -0.00013 0.20310 -0.90631 0.00077 58 3PX 0.00423 -0.00006 -0.00172 0.01775 -0.00002 59 3PY -0.00536 0.00004 0.00582 -0.01042 0.00000 60 3PZ 0.00002 0.01140 -0.00001 0.00003 -0.00126 61 7 N 1S -0.03289 0.00002 0.00107 -0.00481 0.00001 62 2S 0.03486 -0.00014 -0.02140 0.09556 -0.00012 63 2PX 0.04915 -0.00009 -0.04600 0.07191 -0.00015 64 2PY -0.13277 0.00006 -0.03267 -0.06049 0.00000 65 2PZ -0.00009 -0.01354 0.00004 -0.00016 -0.01972 66 3S 0.74899 0.00040 0.07650 -0.34125 0.00019 67 3PX 0.28052 0.00021 -0.04930 -0.09421 -0.00022 68 3PY -0.65995 -0.00014 -0.11520 0.02799 -0.00034 69 3PZ -0.00010 0.11944 0.00002 -0.00011 -0.03509 70 4XX -0.00258 -0.00001 -0.00421 0.01649 0.00002 71 4YY -0.00308 0.00002 0.00184 -0.00592 -0.00003 72 4ZZ -0.01926 -0.00005 -0.00304 0.01358 -0.00001 73 4XY 0.04117 0.00003 0.00626 -0.02911 0.00006 74 4XZ 0.00002 0.02264 0.00001 -0.00004 -0.03413 75 4YZ -0.00002 -0.01462 0.00000 0.00003 -0.03054 76 8 H 1S -0.07500 -0.00002 -0.01572 0.07012 -0.00004 77 2S 0.30821 0.00019 -0.02243 0.10004 -0.00005 78 3PX 0.00345 0.00001 0.02032 -0.00837 0.00000 79 3PY -0.01251 0.00000 0.02536 0.01404 -0.00002 80 3PZ -0.00001 -0.01312 0.00000 0.00002 0.00403 81 9 N 1S 0.02710 -0.00003 0.00363 0.00334 0.00000 82 2S -0.02874 0.00001 -0.07204 -0.06633 0.00008 83 2PX 0.01288 -0.00030 0.07917 0.03960 0.00033 84 2PY 0.17987 -0.00032 -0.00035 0.06465 -0.00008 85 2PZ 0.00015 -0.01358 0.00013 0.00001 -0.03119 86 3S -0.61727 0.00028 0.25733 0.23681 -0.00011 87 3PX 0.10285 -0.00010 -0.02424 -0.10076 0.00001 88 3PY 0.87362 -0.00068 -0.10880 0.05317 -0.00029 89 3PZ 0.00036 0.11947 0.00004 0.00011 -0.05558 90 4XX -0.00397 -0.00001 -0.01645 -0.01453 0.00006 91 4YY 0.00863 -0.00012 0.00848 0.00719 0.00000 92 4ZZ 0.01587 0.00002 -0.01024 -0.00942 0.00000 93 4XY 0.04327 0.00001 -0.01924 -0.01821 -0.00004 94 4XZ -0.00001 -0.02400 -0.00004 -0.00007 0.03433 95 4YZ 0.00004 -0.01226 0.00000 -0.00014 -0.02512 96 10 H 1S 0.06181 -0.00014 -0.05285 -0.04868 0.00011 97 2S -0.25421 0.00112 -0.07552 -0.06938 -0.00047 98 3PX -0.00005 0.00003 -0.02007 0.00205 -0.00004 99 3PY 0.01762 0.00002 0.01493 -0.02633 0.00002 100 3PZ 0.00000 -0.01312 -0.00001 -0.00004 0.00638 101 11 N 1S 0.00583 -0.00003 -0.00471 0.00147 -0.00002 102 2S -0.00620 0.00001 0.09349 -0.02925 0.00003 103 2PX -0.23970 0.00017 -0.01141 -0.05263 0.00009 104 2PY -0.00801 0.00041 0.09192 -0.02588 0.00042 105 2PZ 0.00012 -0.01351 -0.00012 -0.00005 0.05097 106 3S -0.13273 0.00028 -0.33378 0.10441 -0.00008 107 3PX -1.13628 0.00058 -0.04241 -0.11930 0.00015 108 3PY -0.04797 0.00038 -0.09024 0.03492 -0.00010 109 3PZ 0.00030 0.11931 -0.00008 0.00008 0.09080 110 4XX -0.00099 -0.00011 -0.02169 0.00672 -0.00011 111 4YY 0.00198 -0.00002 0.03203 -0.00996 0.00001 112 4ZZ 0.00341 0.00002 0.01329 -0.00416 0.00002 113 4XY 0.04878 -0.00004 0.00295 -0.00159 0.00002 114 4XZ -0.00004 0.00136 -0.00003 0.00010 -0.00459 115 4YZ 0.00001 0.02689 -0.00008 0.00009 0.03150 116 12 H 1S 0.01330 -0.00014 0.06856 -0.02147 -0.00010 117 2S -0.05489 0.00112 0.09794 -0.03050 0.00058 118 3PX -0.02439 0.00000 0.00915 0.03181 -0.00002 119 3PY -0.00048 -0.00004 -0.01482 0.00288 -0.00004 120 3PZ 0.00000 -0.01311 0.00003 -0.00003 -0.01042 41 42 43 44 45 V V V V V Eigenvalues -- 0.47912 0.50092 0.55308 0.55310 0.63694 1 1 B 1S 0.00008 -0.00505 -0.01121 -0.01918 -0.08314 2 2S 0.00118 -0.50125 0.37126 0.63514 0.48424 3 2PX -0.00019 0.29526 0.43280 -0.00084 0.35402 4 2PY -0.00091 0.15119 -0.57457 0.46492 0.18104 5 2PZ 0.74240 0.00029 0.00006 0.00005 0.00014 6 3S -0.00297 0.92026 -0.33660 -0.57565 -0.39607 7 3PX 0.00027 -0.63713 -0.41125 0.28479 -0.48386 8 3PY 0.00158 -0.32628 0.85041 -0.47433 -0.24734 9 3PZ -0.90749 -0.00034 0.00011 -0.00013 -0.00005 10 4XX 0.00010 -0.08279 -0.06323 0.07146 -0.03744 11 4YY 0.00016 -0.00533 0.08208 -0.03918 -0.04836 12 4ZZ -0.00007 0.00386 0.01052 0.01797 0.07309 13 4XY 0.00005 -0.06207 0.07411 -0.02271 0.00876 14 4XZ 0.03699 0.00007 -0.00005 0.00000 -0.00001 15 4YZ 0.01264 0.00002 0.00004 0.00000 0.00002 16 2 H 1S 0.00043 -0.25296 0.00738 0.01268 -0.15057 17 2S 0.00080 -0.28072 0.10344 0.17731 -0.01790 18 3PX 0.00001 -0.00710 0.00300 -0.00781 -0.00160 19 3PY 0.00001 -0.00363 -0.01237 0.00413 -0.00082 20 3PZ -0.00263 0.00000 0.00001 0.00000 0.00001 21 3 B 1S 0.00005 -0.00506 0.02221 -0.00012 -0.08315 22 2S 0.00106 -0.50116 -0.73576 0.00393 0.48453 23 2PX 0.00054 -0.01683 0.00799 -0.81997 -0.01990 24 2PY 0.00043 -0.33132 0.24450 0.04014 -0.39728 25 2PZ 0.12061 0.00030 -0.00007 -0.00003 0.00014 26 3S -0.00230 0.92019 0.66700 -0.00343 -0.39676 27 3PX -0.00110 0.03630 0.00799 1.09249 0.02721 28 3PY -0.00110 0.71492 0.04217 -0.05563 0.54383 29 3PZ -0.14744 -0.00034 0.00006 -0.00016 -0.00005 30 4XX 0.00008 0.02184 0.00017 -0.01127 -0.05225 31 4YY 0.00009 -0.10997 -0.03754 0.01148 -0.03357 32 4ZZ -0.00002 0.00387 -0.02084 0.00011 0.07312 33 4XY 0.00011 -0.00773 -0.00289 -0.12835 0.00112 34 4XZ 0.00881 0.00001 0.00003 0.00004 -0.00002 35 4YZ -0.00674 -0.00007 -0.00002 -0.00002 0.00001 36 4 H 1S 0.00038 -0.25292 -0.01468 0.00008 -0.15056 37 2S 0.00089 -0.28074 -0.20492 0.00117 -0.01847 38 3PX -0.00001 0.00040 -0.00037 -0.01432 0.00009 39 3PY -0.00001 0.00796 -0.00587 0.00076 0.00180 40 3PZ -0.00043 0.00000 -0.00001 -0.00001 0.00001 41 5 B 1S -0.00015 -0.00505 -0.01101 0.01928 -0.08316 42 2S -0.00195 -0.50154 0.36445 -0.63874 0.48408 43 2PX -0.00037 -0.27848 -0.48897 -0.04254 -0.33384 44 2PY 0.00030 0.18005 -0.53285 -0.45678 0.21585 45 2PZ -0.86323 0.00002 0.00017 -0.00030 0.00009 46 3S 0.00513 0.92066 -0.33028 0.57877 -0.39563 47 3PX 0.00130 0.60062 0.49822 0.32573 0.45560 48 3PY -0.00090 -0.38839 0.80909 0.43463 -0.29460 49 3PZ 1.05516 0.00052 -0.00027 0.00047 0.00022 50 4XX -0.00026 -0.07126 -0.07541 -0.07346 -0.03908 51 4YY -0.00025 -0.01690 0.09391 0.04100 -0.04673 52 4ZZ 0.00018 0.00384 0.01033 -0.01806 0.07308 53 4XY 0.00009 0.06980 -0.05587 -0.00888 -0.00980 54 4XZ 0.03968 -0.00015 0.00005 -0.00002 -0.00009 55 4YZ -0.02145 0.00010 0.00003 0.00005 0.00006 56 6 H 1S -0.00084 -0.25295 0.00723 -0.01269 -0.15058 57 2S -0.00185 -0.28042 0.10153 -0.17829 -0.01740 58 3PX 0.00003 0.00669 -0.00432 -0.00814 0.00151 59 3PY -0.00002 -0.00433 -0.01204 -0.00319 -0.00098 60 3PZ 0.00305 0.00001 0.00001 -0.00002 0.00002 61 7 N 1S -0.00003 -0.01480 -0.02765 0.04849 0.03832 62 2S 0.00029 0.06853 0.09587 -0.16811 -0.27927 63 2PX 0.00024 0.04283 0.04032 -0.08130 -0.26112 64 2PY -0.00020 -0.02771 -0.03607 0.04682 0.16882 65 2PZ 0.04738 0.00010 -0.00002 0.00003 -0.00004 66 3S -0.00045 0.01319 -0.17980 0.31500 0.50662 67 3PX -0.00009 0.03317 0.12678 -0.06393 0.27617 68 3PY -0.00015 -0.02148 0.06763 0.12664 -0.17849 69 3PZ 0.08455 0.00007 0.00000 0.00000 0.00001 70 4XX 0.00006 -0.02182 -0.03452 0.04378 0.02722 71 4YY -0.00005 0.00996 -0.03849 0.08425 0.02352 72 4ZZ 0.00003 0.03477 0.04576 -0.08024 -0.09802 73 4XY -0.00009 0.04082 -0.02736 0.03928 -0.00472 74 4XZ 0.01442 0.00004 0.00000 -0.00002 -0.00002 75 4YZ -0.03121 -0.00003 -0.00002 0.00000 0.00001 76 8 H 1S 0.00010 -0.21792 -0.06791 0.11909 0.19175 77 2S 0.00011 -0.02049 -0.15093 0.26464 -0.13966 78 3PX -0.00004 0.01783 0.01098 -0.01712 -0.00036 79 3PY 0.00001 -0.01154 -0.00508 0.01223 0.00023 80 3PZ -0.00970 -0.00001 0.00000 0.00000 -0.00002 81 9 N 1S 0.00003 -0.01481 -0.02816 -0.04818 0.03833 82 2S -0.00012 0.06855 0.09764 0.16701 -0.27934 83 2PX 0.00016 -0.04540 -0.04466 -0.08510 0.27688 84 2PY 0.00044 -0.02327 -0.03221 -0.03798 0.14158 85 2PZ -0.04072 0.00028 0.00017 0.00040 -0.00056 86 3S 0.00023 0.01288 -0.18313 -0.31315 0.50656 87 3PX -0.00022 -0.03516 -0.12010 -0.07496 -0.29275 88 3PY 0.00041 -0.01801 0.07874 -0.12043 -0.14964 89 3PZ -0.07280 -0.00009 0.00004 -0.00002 0.00030 90 4XX -0.00003 -0.02860 -0.03020 -0.03703 0.02800 91 4YY 0.00011 0.01670 -0.04416 -0.09020 0.02274 92 4ZZ -0.00003 0.03480 0.04661 0.07973 -0.09804 93 4XY -0.00005 -0.03631 0.02670 0.03354 0.00416 94 4XZ 0.00901 -0.00010 -0.00002 -0.00001 -0.00003 95 4YZ 0.03727 -0.00006 0.00001 0.00001 -0.00003 96 10 H 1S 0.00003 -0.21795 -0.06916 -0.11825 0.19175 97 2S -0.00034 -0.02057 -0.15372 -0.26313 -0.13947 98 3PX 0.00000 -0.01891 -0.01163 -0.01813 0.00038 99 3PY -0.00007 -0.00968 -0.00406 -0.01039 0.00018 100 3PZ 0.00835 0.00001 0.00003 0.00006 -0.00009 101 11 N 1S 0.00002 -0.01481 0.05581 -0.00029 0.03834 102 2S -0.00014 0.06856 -0.19351 0.00098 -0.27929 103 2PX -0.00038 0.00259 -0.00546 -0.00972 -0.01563 104 2PY -0.00004 0.05098 -0.10773 0.00103 -0.31051 105 2PZ -0.00662 0.00028 -0.00043 0.00006 -0.00057 106 3S 0.00024 0.01288 0.36288 -0.00191 0.50612 107 3PX -0.00051 0.00198 -0.00645 0.14451 0.01646 108 3PY -0.00006 0.03942 -0.14064 -0.00659 0.32807 109 3PZ -0.01185 -0.00009 0.00000 -0.00005 0.00030 110 4XX 0.00006 0.03261 0.11872 -0.00155 0.02093 111 4YY -0.00005 -0.04451 0.02863 0.00078 0.02981 112 4ZZ -0.00002 0.03480 -0.09236 0.00048 -0.09801 113 4XY 0.00006 -0.00452 -0.00532 -0.01040 0.00051 114 4XZ -0.04759 0.00001 0.00002 0.00001 0.00002 115 4YZ -0.00167 0.00012 -0.00001 -0.00001 0.00004 116 12 H 1S -0.00006 -0.21797 0.13701 -0.00067 0.19171 117 2S 0.00010 -0.02053 0.30466 -0.00169 -0.13948 118 3PX 0.00006 0.00107 -0.00121 0.00195 -0.00002 119 3PY 0.00000 0.02122 -0.02415 0.00002 -0.00043 120 3PZ 0.00136 0.00001 -0.00007 0.00001 -0.00009 46 47 48 49 50 V V V V V Eigenvalues -- 0.67032 0.76388 0.76394 0.79021 0.79022 1 1 B 1S 0.00000 -0.01737 -0.01631 -0.00005 -0.00006 2 2S 0.00000 -0.74673 -0.70013 -0.00023 0.00012 3 2PX -0.32552 -0.20360 -0.46971 -0.00092 0.00007 4 2PY 0.63591 -0.44725 0.12492 0.00049 0.00003 5 2PZ 0.00030 -0.00014 0.00029 0.05440 0.04186 6 3S -0.00003 1.85605 1.74107 0.00097 -0.00285 7 3PX 0.12485 2.60351 3.07780 0.00648 -0.00479 8 3PY -0.24423 2.11322 0.74410 0.00109 -0.00164 9 3PZ -0.00013 -0.00040 -0.00049 -0.33750 -0.25929 10 4XX 0.06950 -0.06804 -0.05742 -0.00021 -0.00033 11 4YY -0.06949 0.07370 0.06269 0.00011 -0.00009 12 4ZZ -0.00001 0.00185 0.00180 0.00011 0.00015 13 4XY -0.05784 -0.10563 -0.10463 -0.00030 0.00026 14 4XZ -0.00013 0.00000 -0.00018 0.00273 -0.01587 15 4YZ 0.00015 0.00001 0.00020 -0.02002 0.01973 16 2 H 1S -0.00002 -0.07241 -0.06819 -0.00033 -0.00006 17 2S -0.00008 1.83797 1.72547 0.00447 -0.00255 18 3PX -0.01464 0.01411 0.01517 0.00006 0.00002 19 3PY 0.02859 0.00958 0.00526 0.00002 0.00000 20 3PZ 0.00002 -0.00002 0.00002 -0.01420 -0.01090 21 3 B 1S 0.00000 0.02280 -0.00691 0.00001 0.00007 22 2S -0.00008 0.97933 -0.29587 -0.00024 0.00006 23 2PX 0.71342 -0.15442 -0.41872 -0.00060 0.00058 24 2PY -0.03601 -0.49802 0.17409 0.00050 -0.00039 25 2PZ -0.00030 -0.00001 0.00032 0.00901 -0.06803 26 3S 0.00018 -2.43558 0.73590 0.00267 0.00137 27 3PX -0.27385 0.51085 0.90458 0.00152 -0.00083 28 3PY 0.01345 4.28665 -1.34929 -0.00801 0.00088 29 3PZ 0.00012 0.00058 -0.00026 -0.05588 0.42197 30 4XX 0.00865 -0.15503 0.04627 0.00038 0.00003 31 4YY -0.00864 0.14759 -0.04407 -0.00017 0.00033 32 4ZZ 0.00000 -0.00246 0.00077 -0.00003 -0.00018 33 4XY 0.09842 0.01574 -0.01176 -0.00024 -0.00015 34 4XZ 0.00019 0.00012 -0.00023 0.03103 0.00367 35 4YZ -0.00006 -0.00003 0.00007 -0.00046 -0.00855 36 4 H 1S 0.00003 0.09532 -0.02892 -0.00019 0.00027 37 2S 0.00019 -2.41375 0.72982 0.00493 -0.00133 38 3PX 0.03208 0.00201 0.00259 0.00000 -0.00001 39 3PY -0.00162 0.02216 -0.00687 -0.00002 0.00006 40 3PZ -0.00002 0.00001 0.00003 -0.00235 0.01775 41 5 B 1S 0.00000 -0.00543 0.02317 0.00011 -0.00005 42 2S 0.00004 -0.23370 0.99667 0.00395 -0.00163 43 2PX -0.38797 -0.13484 -0.48682 -0.00122 0.00096 44 2PY -0.59985 -0.43030 0.19381 0.00114 0.00024 45 2PZ 0.00000 0.00007 -0.00031 -0.06340 0.02629 46 3S -0.00013 0.58054 -2.47795 -0.00734 0.00302 47 3PX 0.14893 -0.32431 3.80390 0.00839 -0.00416 48 3PY 0.22994 1.38677 -2.18472 -0.00598 0.00134 49 3PZ 0.00000 -0.00049 0.00207 0.39320 -0.16266 50 4XX -0.07814 -0.01914 0.05835 0.00017 -0.00027 51 4YY 0.07814 0.02091 -0.06592 0.00009 0.00016 52 4ZZ 0.00000 0.00057 -0.00252 -0.00011 0.00005 53 4XY -0.04058 0.03534 -0.16327 -0.00032 0.00003 54 4XZ -0.00018 -0.00008 -0.00021 -0.00005 0.01841 55 4YZ -0.00028 -0.00022 0.00007 0.01428 0.02254 56 6 H 1S 0.00000 -0.02256 0.09674 0.00010 -0.00004 57 2S -0.00010 0.57435 -2.45452 -0.00552 0.00226 58 3PX -0.01745 -0.00283 0.01935 0.00003 -0.00003 59 3PY -0.02698 0.00537 -0.01169 -0.00003 -0.00001 60 3PZ 0.00000 0.00004 -0.00018 0.01654 -0.00684 61 7 N 1S 0.00000 -0.00572 0.02434 0.00008 -0.00003 62 2S 0.00001 0.03213 -0.13734 -0.00045 0.00019 63 2PX 0.18441 -0.20674 0.08786 0.00020 0.00000 64 2PY 0.28510 -0.25320 -0.14744 -0.00007 0.00015 65 2PZ 0.00000 -0.00036 0.00157 -0.76247 0.31533 66 3S -0.00006 0.19777 -0.84332 -0.00261 0.00108 67 3PX 0.12314 0.56017 -0.64462 -0.00215 0.00054 68 3PY 0.19050 0.48786 0.61600 0.00113 -0.00100 69 3PZ 0.00000 0.00041 -0.00181 0.99397 -0.41107 70 4XX -0.06297 0.10726 -0.02467 -0.00018 0.00001 71 4YY 0.06297 -0.08913 -0.05300 -0.00005 0.00008 72 4ZZ 0.00000 -0.00675 0.02889 0.00009 -0.00004 73 4XY -0.03270 0.04492 0.03320 0.00010 -0.00008 74 4XZ -0.00004 -0.00002 0.00007 -0.02874 0.01922 75 4YZ -0.00005 0.00001 -0.00005 0.02427 0.00131 76 8 H 1S 0.00000 0.00407 -0.01747 -0.00003 0.00001 77 2S 0.00001 -0.01351 0.05794 0.00008 -0.00004 78 3PX 0.02619 -0.00888 -0.02767 -0.00007 0.00004 79 3PY 0.04049 -0.02623 0.01041 0.00005 -0.00001 80 3PZ 0.00000 0.00000 -0.00001 0.01102 -0.00456 81 9 N 1S -0.00001 -0.01826 -0.01710 0.00005 0.00006 82 2S 0.00001 0.10280 0.09651 -0.00019 -0.00042 83 2PX 0.15473 0.20670 -0.01453 -0.00086 -0.00073 84 2PY -0.30222 -0.15073 0.26591 0.00060 -0.00031 85 2PZ 0.00019 0.00086 -0.00148 0.65418 0.50270 86 3S 0.00005 0.63197 0.59271 0.00041 -0.00058 87 3PX 0.10341 -0.81276 -0.30445 0.00189 0.00207 88 3PY -0.20205 0.14748 -0.75643 -0.00126 0.00078 89 3PZ -0.00009 -0.00082 0.00181 -0.85277 -0.65533 90 4XX 0.05598 0.09814 -0.02844 -0.00021 0.00003 91 4YY -0.05602 -0.04007 0.08305 0.00016 -0.00018 92 4ZZ 0.00001 -0.02162 -0.02033 -0.00016 -0.00008 93 4XY -0.04662 -0.03576 0.06675 0.00017 0.00004 94 4XZ -0.00006 -0.00012 0.00001 -0.02504 -0.02641 95 4YZ 0.00016 0.00009 -0.00010 -0.02136 -0.00240 96 10 H 1S -0.00010 0.01297 0.01225 -0.00009 0.00016 97 2S 0.00018 -0.04326 -0.04049 -0.00010 -0.00060 98 3PX 0.02196 -0.01068 -0.02725 -0.00005 0.00006 99 3PY -0.04293 -0.02667 0.00863 0.00001 0.00004 100 3PZ 0.00001 -0.00004 -0.00004 -0.00946 -0.00726 101 11 N 1S 0.00001 0.02392 -0.00722 -0.00001 -0.00008 102 2S 0.00001 -0.13495 0.04085 0.00016 0.00044 103 2PX -0.33914 -0.08882 -0.32130 -0.00063 0.00065 104 2PY 0.01718 0.15592 -0.02957 -0.00017 -0.00094 105 2PZ -0.00019 -0.00012 -0.00170 0.10812 -0.81783 106 3S -0.00003 -0.82899 0.25054 0.00069 0.00014 107 3PX -0.22661 0.16839 0.71409 0.00127 -0.00145 108 3PY 0.01145 -0.87031 0.22451 0.00069 0.00244 109 3PZ 0.00009 -0.00006 0.00197 -0.14092 1.06614 110 4XX 0.00697 -0.01506 0.01601 0.00011 0.00013 111 4YY -0.00694 -0.06124 0.00712 -0.00004 0.00001 112 4ZZ -0.00001 0.02840 -0.00859 -0.00006 0.00017 113 4XY 0.07932 0.03370 0.11986 0.00024 -0.00015 114 4XZ 0.00017 0.00007 0.00014 0.01263 -0.00039 115 4YZ 0.00001 -0.00008 0.00000 0.00466 -0.04006 116 12 H 1S 0.00009 -0.01702 0.00519 -0.00018 -0.00005 117 2S -0.00019 0.05698 -0.01718 0.00034 0.00050 118 3PX -0.04816 -0.00941 -0.02591 -0.00001 0.00003 119 3PY 0.00243 -0.02797 0.00992 0.00007 0.00002 120 3PZ -0.00001 0.00005 -0.00002 -0.00157 0.01182 51 52 53 54 55 V V V V V Eigenvalues -- 0.83799 0.83800 0.87416 0.88026 0.88501 1 1 B 1S -0.03473 -0.02900 0.01543 0.00054 -0.02353 2 2S 0.25349 0.21174 0.65706 0.01311 -0.49852 3 2PX -0.18916 -0.15609 -0.24051 -0.00215 -0.07717 4 2PY -0.09462 -0.08252 -0.12323 -0.00110 -0.03946 5 2PZ 0.00006 0.00007 0.00010 -0.02516 -0.00004 6 3S -0.99755 -0.83344 -1.64378 -0.02328 0.29407 7 3PX 0.63388 0.79805 1.27993 0.02420 -1.00926 8 3PY 0.65080 0.01752 0.65494 0.01297 -0.51735 9 3PZ 0.00030 -0.00091 0.00739 -0.54111 -0.00582 10 4XX -0.13657 -0.07636 -0.11937 -0.00175 0.03712 11 4YY 0.00719 -0.03168 0.07196 0.00136 -0.04448 12 4ZZ 0.07629 0.06371 0.06530 0.00090 -0.01844 13 4XY -0.07009 -0.08986 -0.15340 -0.00254 0.06526 14 4XZ 0.00022 0.00015 -0.00049 0.05610 0.00050 15 4YZ -0.00010 0.00011 -0.00034 0.02871 0.00016 16 2 H 1S -0.23482 -0.19602 -0.26978 -0.00503 0.19506 17 2S 1.07670 0.89887 1.68742 0.03039 -1.08590 18 3PX 0.02455 0.03673 0.03605 0.00044 -0.00350 19 3PY 0.03225 -0.00478 0.01846 0.00028 -0.00179 20 3PZ 0.00001 -0.00008 0.00054 -0.04354 -0.00043 21 3 B 1S 0.04248 -0.01559 0.01544 0.00054 -0.02367 22 2S -0.30985 0.11388 0.65722 0.01312 -0.49824 23 2PX -0.01201 0.00765 0.01370 0.00012 0.00446 24 2PY -0.25832 0.09465 0.26976 0.00240 0.08729 25 2PZ -0.00008 0.00004 0.00010 -0.02521 -0.00004 26 3S 1.21980 -0.44827 -1.64396 -0.02327 0.28993 27 3PX 0.20904 0.40555 -0.07231 -0.00190 0.05851 28 3PY 1.04298 -0.40722 -1.43511 -0.02734 1.12968 29 3PZ 0.00003 -0.00095 0.00740 -0.54101 -0.00582 30 4XX -0.03314 0.00833 0.13916 0.00248 -0.07319 31 4YY 0.19136 -0.06643 -0.18653 -0.00287 0.06540 32 4ZZ -0.09330 0.03426 0.06527 0.00090 -0.01815 33 4XY -0.00108 -0.04322 -0.01914 -0.00034 0.00792 34 4XZ -0.00016 -0.00010 0.00011 -0.00317 0.00006 35 4YZ 0.00021 -0.00011 0.00059 -0.06293 -0.00052 36 4 H 1S 0.28708 -0.10538 -0.26971 -0.00502 0.19393 37 2S -1.31628 0.48332 1.68683 0.03034 -1.08182 38 3PX 0.01167 0.02481 -0.00205 -0.00007 0.00020 39 3PY 0.04416 -0.01768 -0.04044 -0.00051 0.00383 40 3PZ 0.00001 -0.00008 0.00054 -0.04353 -0.00043 41 5 B 1S -0.00774 0.04460 0.01533 0.00025 -0.02373 42 2S 0.05653 -0.32511 0.65727 0.01337 -0.49778 43 2PX 0.04117 -0.22753 0.22728 0.00394 0.07347 44 2PY -0.02307 0.14777 -0.14703 -0.00255 -0.04743 45 2PZ 0.00007 -0.00042 0.00042 -0.02517 -0.00014 46 3S -0.22240 1.28045 -1.64611 -0.02765 0.28695 47 3PX 0.08184 0.96893 -1.20931 -0.03319 0.95084 48 3PY 0.47956 -0.53420 0.78216 0.02147 -0.61404 49 3PZ -0.00007 0.00040 0.00539 -0.54120 -0.00432 50 4XX -0.05483 0.12547 -0.09100 -0.00199 0.02450 51 4YY 0.02600 0.04062 0.04333 0.00075 -0.03246 52 4ZZ 0.01700 -0.09793 0.06552 0.00147 -0.01807 53 4XY 0.00475 -0.12613 0.17247 0.00351 -0.07345 54 4XZ -0.00013 0.00017 0.00029 -0.05291 -0.00046 55 4YZ -0.00013 -0.00014 -0.00019 0.03422 0.00030 56 6 H 1S -0.05231 0.30124 -0.27047 -0.00753 0.19359 57 2S 0.23988 -1.38106 1.69032 0.04248 -1.08119 58 3PX 0.00779 0.04192 -0.03406 -0.00063 0.00320 59 3PY 0.02704 -0.02154 0.02203 0.00041 -0.00206 60 3PZ 0.00001 -0.00003 0.00048 -0.04354 -0.00044 61 7 N 1S 0.00534 -0.03075 0.00433 0.00032 -0.02590 62 2S -0.03391 0.19524 0.02790 -0.00041 0.09809 63 2PX 0.16560 -0.36387 -0.11135 0.00294 -0.41219 64 2PY 0.11085 0.27320 0.07200 -0.00190 0.26606 65 2PZ 0.00013 -0.00075 0.00844 -0.58021 -0.00651 66 3S 0.04082 -0.23550 -0.44540 -0.00858 0.31284 67 3PX -0.26414 0.68076 -0.22386 -0.01427 1.10448 68 3PY -0.13956 -0.49422 0.14474 0.00923 -0.71247 69 3PZ -0.00019 0.00112 -0.01369 0.96224 0.01078 70 4XX 0.01066 -0.11705 -0.07365 -0.00057 -0.02066 71 4YY 0.00664 0.01743 0.00136 0.00019 -0.01039 72 4ZZ -0.01402 0.08073 0.04909 0.00034 0.02744 73 4XY -0.03412 0.16762 0.09633 0.00097 0.01313 74 4XZ 0.00000 0.00015 0.00003 0.00592 -0.00005 75 4YZ 0.00005 -0.00009 -0.00002 -0.00383 0.00003 76 8 H 1S 0.09503 -0.54720 -0.38295 -0.00257 -0.21189 77 2S -0.24873 1.43212 0.58373 -0.00213 0.84844 78 3PX -0.01216 0.11618 0.03721 -0.00044 0.08345 79 3PY 0.02495 -0.07218 -0.02407 0.00029 -0.05396 80 3PZ 0.00001 -0.00006 -0.00019 0.01183 0.00016 81 9 N 1S 0.02396 0.02000 0.00434 0.00028 -0.02587 82 2S -0.15214 -0.12696 0.02777 -0.00043 0.09748 83 2PX -0.36894 -0.19766 0.11778 -0.00307 0.43598 84 2PY -0.05529 -0.26148 0.06063 -0.00125 0.22353 85 2PZ -0.00063 -0.00118 0.00767 -0.58034 -0.00560 86 3S 0.18344 0.15299 -0.44556 -0.00996 0.31348 87 3PX 0.65965 0.39364 0.23826 0.01589 -1.16818 88 3PY 0.14766 0.42997 0.12096 0.00728 -0.59911 89 3PZ 0.00098 0.00174 -0.01261 0.96242 0.00938 90 4XX 0.10625 0.09970 -0.08963 -0.00100 -0.02274 91 4YY -0.02862 -0.03493 0.01730 0.00030 -0.00831 92 4ZZ -0.06290 -0.05249 0.04908 0.00056 0.02727 93 4XY 0.12127 0.09200 -0.08570 -0.00118 -0.01154 94 4XZ 0.00034 0.00019 -0.00014 -0.00627 -0.00017 95 4YZ 0.00016 0.00011 -0.00004 -0.00320 -0.00008 96 10 H 1S 0.42634 0.35571 -0.38294 -0.00329 -0.21123 97 2S -1.11582 -0.93111 0.58334 -0.00083 0.84604 98 3PX 0.09059 0.08424 -0.03942 0.00042 -0.08828 99 3PY 0.05686 0.03057 -0.02018 0.00025 -0.04521 100 3PZ 0.00018 0.00013 -0.00028 0.01184 0.00005 101 11 N 1S -0.02930 0.01075 0.00435 0.00028 -0.02590 102 2S 0.18607 -0.06822 0.02762 -0.00043 0.09809 103 2PX 0.04193 0.18221 -0.00701 -0.00012 -0.02552 104 2PY -0.43506 0.14960 -0.13218 0.00331 -0.48989 105 2PZ 0.00100 -0.00090 0.00767 -0.58042 -0.00559 106 3S -0.22447 0.08218 -0.44549 -0.00996 0.31290 107 3PX -0.05021 -0.26303 -0.01259 -0.00012 0.06890 108 3PY 0.80378 -0.28078 -0.26718 -0.01748 1.31248 109 3PZ -0.00152 0.00131 -0.01261 0.96253 0.00938 110 4XX 0.10381 -0.03919 0.05480 0.00085 -0.00311 111 4YY -0.19872 0.07400 -0.12716 -0.00155 -0.02788 112 4ZZ 0.07693 -0.02821 0.04907 0.00056 0.02741 113 4XY -0.02189 -0.00477 -0.01067 -0.00022 -0.00147 114 4XZ 0.00002 -0.00002 -0.00002 0.00035 0.00000 115 4YZ 0.00043 -0.00008 0.00014 0.00703 0.00019 116 12 H 1S -0.52135 0.19115 -0.38282 -0.00329 -0.21180 117 2S 1.36447 -0.50041 0.58305 -0.00083 0.84798 118 3PX 0.01160 0.01123 0.00223 -0.00006 0.00504 119 3PY 0.12987 -0.04842 0.04419 -0.00049 0.09923 120 3PZ -0.00021 0.00006 -0.00028 0.01184 0.00005 56 57 58 59 60 V V V V V Eigenvalues -- 0.88907 0.88908 1.02087 1.07232 1.07234 1 1 B 1S 0.06401 -0.02649 -0.00001 -0.02518 0.05846 2 2S -0.34154 0.14168 -0.00012 -0.29463 0.68393 3 2PX 0.22762 -0.10085 0.17337 -0.13608 -0.02308 4 2PY 0.12208 -0.03819 -0.33857 0.23366 0.11865 5 2PZ 0.00003 0.00013 -0.00022 0.00043 -0.00010 6 3S 2.41478 -1.00080 -0.00029 -0.55096 1.27940 7 3PX -0.78722 -0.10728 0.74249 -0.04864 -0.47200 8 3PY -0.02521 0.85790 -1.45053 0.49840 -0.01660 9 3PZ -0.00009 -0.00066 -0.00059 0.00059 -0.00043 10 4XX 0.08129 -0.12732 0.17457 -0.00401 -0.07113 11 4YY 0.12512 0.04184 -0.17456 -0.04406 0.18271 12 4ZZ -0.12523 0.05188 -0.00001 0.01229 -0.02851 13 4XY 0.04539 0.05902 -0.14519 0.10320 -0.17279 14 4XZ -0.00001 0.00030 0.00047 -0.00017 0.00078 15 4YZ -0.00005 -0.00003 -0.00096 0.00013 -0.00182 16 2 H 1S 0.54008 -0.22372 0.00012 0.22063 -0.51293 17 2S -1.59081 0.65936 -0.00008 0.04935 -0.11472 18 3PX -0.04270 0.01594 0.00387 -0.01496 0.02768 19 3PY -0.02032 0.01187 -0.00759 -0.00128 0.01692 20 3PZ 0.00002 -0.00009 -0.00003 0.00009 -0.00001 21 3 B 1S -0.05490 -0.04216 0.00001 -0.03805 -0.05103 22 2S 0.29432 0.22549 0.00013 -0.44525 -0.59708 23 2PX 0.01905 -0.00163 -0.37989 -0.23427 0.17684 24 2PY 0.22085 0.17074 0.01921 0.03392 0.02048 25 2PZ -0.00006 0.00012 0.00022 0.00044 0.00000 26 3S -2.07383 -1.59253 0.00025 -0.83276 -1.11685 27 3PX 0.50366 -0.72050 -1.62750 -0.42007 0.28358 28 3PY -0.64043 -0.43461 0.08233 -0.25703 -0.38806 29 3PZ 0.00027 -0.00061 0.00059 0.00068 0.00029 30 4XX -0.07869 -0.04687 0.02175 -0.15980 -0.22095 31 4YY -0.09852 -0.08919 -0.02175 0.08716 0.12352 32 4ZZ 0.10757 0.08257 0.00000 0.01856 0.02491 33 4XY -0.07648 0.09567 0.24715 0.05094 -0.00699 34 4XZ -0.00008 0.00014 -0.00107 -0.00064 -0.00189 35 4YZ 0.00004 -0.00025 0.00003 0.00009 -0.00006 36 4 H 1S -0.46414 -0.35611 -0.00008 0.33357 0.44761 37 2S 1.36834 1.04957 -0.00001 0.07457 0.10019 38 3PX 0.00013 -0.00441 -0.00851 -0.00388 0.00511 39 3PY -0.04065 -0.03100 0.00042 0.02124 0.02800 40 3PZ 0.00001 -0.00009 0.00003 0.00009 -0.00001 41 5 B 1S -0.00902 0.06864 0.00000 0.06320 -0.00744 42 2S 0.04902 -0.36717 -0.00001 0.73936 -0.08700 43 2PX 0.03752 -0.23139 0.20651 -0.01162 0.16225 44 2PY -0.00901 0.15165 0.31931 0.04841 0.24291 45 2PZ 0.00007 -0.00049 0.00000 -0.00059 0.00007 46 3S -0.34198 2.59045 0.00012 1.38364 -0.16281 47 3PX 0.38772 0.70531 0.88481 0.42053 0.22819 48 3PY 0.78778 -0.31927 1.36815 -0.20142 0.45285 49 3PZ 0.00004 -0.00030 0.00000 0.00048 -0.00006 50 4XX -0.11215 0.10641 -0.19617 -0.03067 -0.03245 51 4YY 0.08297 0.11500 0.19618 0.15124 0.01825 52 4ZZ 0.01774 -0.13436 0.00000 -0.03080 0.00364 53 4XY -0.04713 -0.02819 -0.10186 0.22065 -0.04467 54 4XZ -0.00015 0.00028 0.00060 -0.00103 0.00160 55 4YZ -0.00014 -0.00021 0.00093 0.00104 0.00216 56 6 H 1S -0.07666 0.57978 0.00001 -0.55474 0.06516 57 2S 0.22648 -1.70806 0.00000 -0.12399 0.01463 58 3PX -0.00369 0.04283 0.00462 -0.02899 0.00678 59 3PY 0.00661 -0.02714 0.00715 0.01961 0.00293 60 3PZ 0.00000 -0.00001 0.00000 -0.00036 0.00004 61 7 N 1S -0.00194 0.01497 0.00000 0.00005 -0.00001 62 2S 0.03039 -0.23143 -0.00001 -0.33853 0.03982 63 2PX -0.28025 0.19646 0.20855 -0.19880 -0.22783 64 2PY -0.36797 -0.19948 0.32244 0.06468 -0.39599 65 2PZ 0.00012 -0.00088 0.00000 0.00044 -0.00005 66 3S -0.03829 0.28747 0.00003 0.30586 -0.03588 67 3PX 0.89210 -0.38838 -1.07480 0.28713 1.03755 68 3PY 1.23832 0.49053 -1.66177 0.08681 1.64587 69 3PZ -0.00021 0.00152 0.00000 -0.00118 0.00014 70 4XX -0.00260 0.03266 0.06884 -0.07271 -0.02591 71 4YY 0.00092 -0.01974 -0.06884 -0.05972 0.04149 72 4ZZ 0.00893 -0.06790 0.00000 -0.00040 0.00004 73 4XY 0.00965 -0.06660 0.03575 0.00433 -0.01842 74 4XZ 0.00003 -0.00003 0.00031 0.00020 0.00055 75 4YZ 0.00004 0.00003 0.00048 0.00002 0.00089 76 8 H 1S -0.03476 0.26514 -0.00002 -0.08022 0.00950 77 2S 0.12296 -0.93969 -0.00003 0.00107 -0.00011 78 3PX 0.01021 -0.06496 -0.03167 0.02968 0.05599 79 3PY -0.00286 0.04251 -0.04897 -0.00407 0.09244 80 3PZ -0.00001 0.00005 0.00000 -0.00013 0.00002 81 9 N 1S 0.01400 -0.00581 0.00000 -0.00003 0.00005 82 2S -0.21590 0.08946 0.00015 0.13497 -0.31301 83 2PX -0.14654 0.29041 0.17498 0.12078 0.24918 84 2PY -0.27501 -0.33419 -0.34164 -0.41223 -0.07663 85 2PZ -0.00006 -0.00070 0.00025 0.00035 -0.00002 86 3S 0.26755 -0.11101 -0.00032 -0.12184 0.28240 87 3PX 0.22564 -0.85205 -0.90171 -0.75197 -0.51282 88 3PY 0.77650 1.15971 1.76096 1.63678 0.60842 89 3PZ 0.00015 0.00107 -0.00067 -0.00101 -0.00034 90 4XX 0.04120 -0.01554 -0.06124 -0.00017 -0.07661 91 4YY -0.02906 0.01041 0.06124 0.05294 -0.04587 92 4ZZ -0.06336 0.02630 0.00003 0.00018 -0.00034 93 4XY 0.05491 -0.02415 0.05092 0.02557 0.00474 94 4XZ 0.00019 -0.00013 0.00025 -0.00006 0.00034 95 4YZ 0.00011 0.00007 -0.00057 -0.00055 -0.00118 96 10 H 1S 0.24779 -0.10303 -0.00004 0.03209 -0.07424 97 2S -0.87786 0.36430 0.00032 -0.00013 0.00105 98 3PX 0.06405 -0.02815 -0.02658 -0.03593 -0.04195 99 3PY 0.03416 -0.01112 0.05186 0.09385 0.02686 100 3PZ 0.00010 -0.00002 -0.00003 -0.00014 -0.00010 101 11 N 1S -0.01196 -0.00923 0.00001 -0.00004 -0.00006 102 2S 0.18511 0.14230 -0.00014 0.20389 0.27305 103 2PX -0.29399 0.36000 -0.38331 0.37399 -0.26609 104 2PY -0.20385 -0.18712 0.01946 0.10275 0.17686 105 2PZ 0.00025 -0.00066 -0.00025 0.00035 -0.00006 106 3S -0.23033 -0.17658 0.00027 -0.18398 -0.24587 107 3PX 0.95911 -1.19958 1.97574 -1.57465 1.16217 108 3PY 0.42530 0.42659 -0.10013 -0.03651 -0.21539 109 3PZ -0.00044 0.00099 0.00067 -0.00091 0.00056 110 4XX 0.04540 0.03464 -0.00764 0.03924 0.04623 111 4YY -0.05575 -0.04272 0.00764 0.04050 0.06062 112 4ZZ 0.05433 0.04180 -0.00003 0.00026 0.00027 113 4XY -0.00463 -0.00622 -0.08670 0.03501 -0.02523 114 4XZ 0.00005 -0.00011 -0.00063 0.00018 -0.00130 115 4YZ 0.00019 0.00014 -0.00001 0.00023 -0.00023 116 12 H 1S -0.21223 -0.16361 0.00005 0.04843 0.06484 117 2S 0.75169 0.57902 -0.00031 -0.00037 -0.00106 118 3PX 0.00507 -0.00009 0.05820 -0.08793 0.06384 119 3PY 0.06190 0.04793 -0.00297 -0.01189 -0.02518 120 3PZ -0.00009 -0.00005 0.00003 -0.00011 0.00013 61 62 63 64 65 V V V V V Eigenvalues -- 1.09349 1.11066 1.12908 1.20957 1.20958 1 1 B 1S 0.00028 -0.03118 0.00092 0.00011 0.00011 2 2S 0.00334 -0.45645 0.01352 0.00151 0.00164 3 2PX 0.00038 -0.51785 0.01510 0.00081 0.00060 4 2PY -0.00059 -0.26525 0.00809 0.00067 0.00101 5 2PZ 0.00000 0.00093 0.01871 -0.18008 -0.03323 6 3S 0.00619 -0.41513 0.01133 -0.00117 0.00105 7 3PX -0.00097 -0.58969 0.02062 0.00050 -0.00309 8 3PY -0.00500 -0.30226 0.00830 -0.00058 0.00561 9 3PZ -0.00001 -0.00497 -0.19105 0.21742 0.04011 10 4XX -0.00002 -0.05394 0.00083 0.00053 0.00008 11 4YY 0.00028 -0.08152 0.00276 0.00013 0.00045 12 4ZZ 0.00010 0.07161 -0.00183 -0.00062 -0.00046 13 4XY -0.00103 0.02203 -0.00091 -0.00016 0.00008 14 4XZ -0.19551 -0.01118 -0.37802 0.57902 0.01134 15 4YZ 0.38194 -0.00518 -0.19353 0.25441 0.23345 16 2 H 1S -0.00265 -0.54656 0.01646 0.00077 0.00010 17 2S -0.00117 0.07516 -0.00021 -0.00018 -0.00052 18 3PX 0.00022 0.05665 -0.00163 -0.00012 -0.00024 19 3PY -0.00002 0.02900 -0.00102 -0.00004 0.00033 20 3PZ 0.00000 0.00227 0.07765 -0.16264 -0.03001 21 3 B 1S -0.00028 -0.03116 0.00092 -0.00013 -0.00009 22 2S -0.00335 -0.45635 0.01352 -0.00186 -0.00124 23 2PX -0.00069 0.02945 -0.00118 0.00071 0.00017 24 2PY 0.00011 0.58112 -0.01709 0.00110 0.00085 25 2PZ 0.00001 0.00093 0.01870 0.06126 0.17256 26 3S -0.00619 -0.41464 0.01132 -0.00086 0.00132 27 3PX -0.00417 0.03353 0.00088 0.00617 -0.00173 28 3PY -0.00294 0.66171 -0.02223 -0.00047 0.00029 29 3PZ 0.00001 -0.00497 -0.19102 -0.07395 -0.20834 30 4XX -0.00089 -0.09108 0.00302 -0.00038 -0.00025 31 4YY 0.00064 -0.04436 0.00056 -0.00025 -0.00032 32 4ZZ -0.00010 0.07162 -0.00183 0.00055 0.00054 33 4XY 0.00055 0.00273 0.00023 -0.00017 0.00030 34 4XZ 0.42851 0.00014 0.02147 0.20478 -0.03831 35 4YZ -0.02166 0.01232 0.42413 0.20470 0.60772 36 4 H 1S 0.00266 -0.54669 0.01647 -0.00022 -0.00074 37 2S 0.00117 0.07523 -0.00020 0.00054 0.00010 38 3PX -0.00011 -0.00322 0.00026 0.00040 -0.00005 39 3PY 0.00019 -0.06356 0.00190 -0.00011 -0.00012 40 3PZ 0.00000 0.00227 0.07765 0.05533 0.15586 41 5 B 1S 0.00000 -0.03121 0.00088 -0.00004 0.00004 42 2S 0.00000 -0.45692 0.01281 -0.00043 0.00051 43 2PX 0.00163 0.48857 -0.01347 0.00087 -0.00035 44 2PY 0.00253 -0.31603 0.00871 0.00017 0.00085 45 2PZ 0.00000 0.00108 0.01871 0.11883 -0.13935 46 3S 0.00001 -0.41565 0.01325 0.00135 -0.00159 47 3PX 0.00379 0.55621 -0.01515 0.00436 0.00035 48 3PY 0.00585 -0.35990 0.00979 0.00309 0.00482 49 3PZ 0.00001 -0.00409 -0.19107 -0.14345 0.16823 50 4XX -0.00052 -0.05806 0.00058 -0.00070 0.00076 51 4YY 0.00052 -0.07742 0.00208 -0.00032 0.00044 52 4ZZ 0.00000 0.07162 -0.00103 0.00097 -0.00113 53 4XY -0.00027 -0.02485 0.00193 0.00039 -0.00049 54 4XZ -0.23301 0.00974 0.35660 0.43493 -0.33757 55 4YZ -0.36025 -0.00630 -0.23065 -0.09455 0.37757 56 6 H 1S 0.00000 -0.54636 0.01501 -0.00124 0.00145 57 2S 0.00000 0.07520 -0.00213 -0.00065 0.00076 58 3PX 0.00005 -0.05342 0.00139 -0.00003 0.00043 59 3PY 0.00008 0.03454 -0.00090 0.00044 0.00009 60 3PZ 0.00000 0.00204 0.07765 0.10731 -0.12584 61 7 N 1S 0.00000 -0.03122 0.00086 -0.00022 0.00026 62 2S 0.00000 -0.01865 -0.00088 -0.00364 0.00427 63 2PX -0.00087 -0.02731 0.00173 0.00072 -0.00051 64 2PY -0.00134 0.01778 -0.00112 -0.00011 0.00064 65 2PZ 0.00000 -0.00229 -0.07490 -0.00799 0.00937 66 3S 0.00000 0.96203 -0.02465 0.01133 -0.01330 67 3PX 0.00220 0.89587 -0.03094 -0.00085 0.00364 68 3PY 0.00340 -0.57989 0.02002 0.00339 0.00008 69 3PZ -0.00001 0.00871 0.31897 -0.00566 0.00663 70 4XX 0.00007 0.04100 -0.00183 -0.00120 0.00092 71 4YY -0.00007 -0.02841 0.00057 -0.00052 0.00110 72 4ZZ 0.00000 -0.03999 0.00139 -0.00004 0.00005 73 4XY 0.00004 -0.08910 0.00308 0.00013 -0.00040 74 4XZ -0.12303 -0.00539 -0.19320 0.00309 -0.15045 75 4YZ -0.19023 0.00349 0.12495 -0.16096 -0.03824 76 8 H 1S 0.00000 0.32784 -0.01155 -0.00175 0.00206 77 2S 0.00000 0.09455 -0.00420 -0.00100 0.00117 78 3PX 0.00017 -0.00580 0.00009 -0.00001 0.00017 79 3PY 0.00026 0.00373 -0.00006 0.00017 0.00003 80 3PZ 0.00000 0.00264 0.09801 -0.02429 0.02849 81 9 N 1S -0.00002 -0.03122 0.00099 0.00030 0.00007 82 2S -0.00216 -0.01885 0.00156 0.00483 0.00028 83 2PX 0.00144 0.02896 -0.00008 0.00193 0.00070 84 2PY -0.00155 0.01501 -0.00073 0.00081 0.00079 85 2PZ 0.00003 -0.00160 -0.07493 0.01213 0.00222 86 3S 0.00290 0.96229 -0.03197 -0.01540 -0.00304 87 3PX -0.00465 -0.94954 0.02502 -0.00829 -0.00277 88 3PY 0.01002 -0.48694 0.01392 -0.00338 -0.00032 89 3PZ -0.00004 0.00813 0.31899 0.00853 0.00159 90 4XX -0.00093 0.05573 -0.00158 0.00139 0.00018 91 4YY 0.00009 -0.04323 0.00153 0.00088 0.00000 92 4ZZ -0.00008 -0.03999 0.00145 0.00026 0.00006 93 4XY 0.00029 0.07923 -0.00252 0.00056 0.00013 94 4XZ -0.10323 0.00625 0.20479 0.10692 0.10100 95 4YZ 0.20165 0.00291 0.10484 0.09048 -0.14208 96 10 H 1S -0.00075 0.32781 -0.00821 0.00385 0.00087 97 2S -0.00061 0.09440 -0.00221 0.00305 0.00105 98 3PX -0.00041 0.00615 -0.00034 -0.00030 -0.00001 99 3PY 0.00065 0.00310 -0.00009 0.00000 -0.00021 100 3PZ 0.00001 0.00290 0.09800 0.03681 0.00678 101 11 N 1S 0.00002 -0.03121 0.00099 -0.00012 -0.00029 102 2S 0.00217 -0.01880 0.00157 -0.00105 -0.00474 103 2PX -0.00200 -0.00173 0.00063 0.00042 -0.00012 104 2PY 0.00068 -0.03264 0.00037 0.00128 0.00192 105 2PZ -0.00002 -0.00160 -0.07494 -0.00411 -0.01161 106 3S -0.00290 0.96201 -0.03201 0.00544 0.01477 107 3PX 0.01103 0.05440 -0.00242 0.00088 0.00017 108 3PY -0.00013 1.06578 -0.02850 -0.00403 -0.00844 109 3PZ 0.00003 0.00813 0.31900 -0.00292 -0.00818 110 4XX 0.00027 -0.07791 0.00264 -0.00004 -0.00061 111 4YY 0.00057 0.09044 -0.00269 -0.00050 -0.00161 112 4ZZ 0.00008 -0.03998 0.00146 -0.00010 -0.00025 113 4XY -0.00063 0.00983 -0.00033 -0.00003 -0.00015 114 4XZ 0.22625 -0.00009 -0.01162 -0.16275 0.06520 115 4YZ -0.01143 -0.00690 -0.22977 0.05469 0.12759 116 12 H 1S 0.00075 0.32779 -0.00820 -0.00146 -0.00367 117 2S 0.00061 0.09441 -0.00220 -0.00151 -0.00285 118 3PX 0.00076 -0.00032 -0.00005 -0.00017 0.00015 119 3PY -0.00011 -0.00687 0.00035 -0.00014 -0.00026 120 3PZ -0.00001 0.00290 0.09800 -0.01251 -0.03528 66 67 68 69 70 V V V V V Eigenvalues -- 1.24717 1.24719 1.30865 1.30867 1.31035 1 1 B 1S 0.02217 0.02200 -0.00125 0.00016 -0.01640 2 2S 0.34429 0.34170 -0.01912 0.00301 -0.25643 3 2PX 0.06254 0.20874 -0.01037 -0.00002 -0.13838 4 2PY 0.21287 -0.07540 -0.00645 0.00184 -0.07064 5 2PZ 0.00050 0.00055 -0.00560 -0.00955 0.00030 6 3S -0.39954 -0.39637 -0.10866 -0.00805 -1.40542 7 3PX -0.75656 0.03512 -0.05267 -0.00966 -0.68447 8 3PY 0.58153 -0.95861 -0.03086 0.00140 -0.34995 9 3PZ -0.00018 -0.00006 -0.07551 -0.12931 0.00585 10 4XX -0.01120 0.07209 0.00563 -0.00081 0.06411 11 4YY 0.07373 -0.01004 -0.00805 0.00075 -0.09937 12 4ZZ -0.07731 -0.07671 0.00448 -0.00059 0.06491 13 4XY 0.03326 -0.03625 0.00961 0.00046 0.13106 14 4XZ -0.00066 -0.00154 0.15941 -0.24156 -0.01243 15 4YZ -0.00373 0.00105 -0.46997 0.20044 0.03569 16 2 H 1S 0.05261 0.05208 -0.00186 0.00068 -0.01607 17 2S -0.20613 -0.20462 -0.01147 -0.00358 -0.14031 18 3PX -0.03323 0.01813 0.00028 -0.00017 0.00154 19 3PY 0.04595 -0.05421 -0.00006 0.00033 0.00081 20 3PZ 0.00074 0.00037 0.00521 0.00892 -0.00034 21 3 B 1S -0.03013 0.00821 -0.00125 -0.00013 -0.01640 22 2S -0.46798 0.12746 -0.01915 -0.00256 -0.25646 23 2PX 0.07046 0.21740 0.00165 0.00165 0.00763 24 2PY 0.20419 -0.06752 0.01213 0.00045 0.15534 25 2PZ -0.00071 0.00024 -0.00547 0.00962 0.00031 26 3S 0.54319 -0.14796 -0.10861 0.01060 -1.40586 27 3PX 0.29323 1.18766 0.00659 0.00509 0.03837 28 3PY -0.57083 0.09149 0.06067 -0.00966 0.76853 29 3PZ 0.00018 0.00003 -0.07384 0.13025 0.00596 30 4XX -0.04639 0.00500 -0.01199 0.00009 -0.15685 31 4YY -0.03857 0.01813 0.00955 0.00003 0.12150 32 4ZZ 0.10505 -0.02859 0.00449 0.00048 0.06497 33 4XY -0.02175 -0.08076 0.00047 -0.00099 0.01642 34 4XZ -0.00193 -0.00292 0.49760 0.27552 -0.03742 35 4YZ -0.00233 -0.00019 0.04559 -0.13869 -0.00342 36 4 H 1S -0.07149 0.01940 -0.00188 -0.00064 -0.01620 37 2S 0.28019 -0.07632 -0.01146 0.00385 -0.14059 38 3PX 0.02028 0.07687 0.00017 0.00037 -0.00011 39 3PY -0.01279 -0.00069 -0.00024 -0.00001 -0.00176 40 3PZ -0.00082 -0.00004 0.00509 -0.00898 -0.00035 41 5 B 1S 0.00797 -0.03022 -0.00131 0.00002 -0.01638 42 2S 0.12373 -0.46943 -0.02077 0.00024 -0.25590 43 2PX 0.07387 0.20639 0.01044 0.00141 0.13042 44 2PY 0.21520 -0.06415 -0.00674 0.00244 -0.08442 45 2PZ 0.00011 -0.00040 0.01104 -0.00007 -0.00101 46 3S -0.14324 0.54358 -0.10263 0.00121 -1.40644 47 3PX 0.76617 -0.29766 0.04637 0.00500 0.64665 48 3PY 0.91451 0.56424 -0.02994 0.00892 -0.41834 49 3PZ -0.00027 0.00102 0.14950 -0.00097 -0.01040 50 4XX -0.05317 -0.05868 0.00322 -0.00177 0.03980 51 4YY 0.07563 -0.02655 -0.00585 0.00180 -0.07501 52 4ZZ -0.02776 0.10537 0.00516 -0.00006 0.06477 53 4XY -0.03275 -0.01097 -0.01167 -0.00076 -0.14725 54 4XZ -0.00237 -0.00419 -0.11799 0.31067 0.00946 55 4YZ -0.00560 0.00084 0.08069 0.47866 -0.00584 56 6 H 1S 0.01886 -0.07163 -0.00222 0.00002 -0.01622 57 2S -0.07407 0.28090 -0.00910 0.00011 -0.14088 58 3PX 0.04440 0.00114 -0.00018 0.00039 -0.00148 59 3PY 0.06294 0.02343 0.00012 0.00059 0.00097 60 3PZ 0.00026 -0.00097 -0.01029 0.00006 0.00082 61 7 N 1S 0.01762 -0.06680 -0.00568 0.00007 -0.07056 62 2S 0.24565 -0.93139 -0.08287 0.00097 -1.03642 63 2PX -0.05353 0.27839 0.00175 0.00013 0.01930 64 2PY 0.07534 -0.16932 -0.00112 0.00025 -0.01237 65 2PZ 0.00007 -0.00025 0.07502 -0.00048 -0.00570 66 3S -0.87522 3.31883 0.27937 -0.00327 3.48341 67 3PX 0.48141 -0.85638 0.02146 0.00117 0.27200 68 3PY 0.21284 0.69218 -0.01388 0.00236 -0.17603 69 3PZ 0.00017 -0.00062 0.20321 -0.00130 -0.01523 70 4XX 0.00815 -0.27714 -0.01457 -0.00048 -0.17712 71 4YY 0.10840 -0.16478 -0.01714 0.00085 -0.21391 72 4ZZ 0.00641 -0.02430 -0.00441 0.00005 -0.05748 73 4XY -0.05872 0.09482 -0.00330 -0.00030 -0.04723 74 4XZ 0.00103 0.00114 -0.28522 -0.10277 0.02149 75 4YZ 0.00207 -0.00002 0.18298 -0.16291 -0.01399 76 8 H 1S 0.15532 -0.58914 -0.01891 0.00022 -0.23763 77 2S 0.12066 -0.45758 -0.02954 0.00035 -0.38142 78 3PX 0.02420 -0.02740 -0.00066 0.00007 -0.00866 79 3PY 0.01915 0.02691 0.00043 0.00010 0.00560 80 3PZ 0.00016 -0.00059 0.20026 -0.00129 -0.01514 81 9 N 1S 0.04905 0.04863 -0.00524 0.00072 -0.07063 82 2S 0.68400 0.67805 -0.07626 0.01033 -1.03732 83 2PX 0.20148 0.22256 -0.00151 0.00088 -0.02046 84 2PY 0.13109 0.08574 -0.00090 0.00064 -0.01043 85 2PZ 0.00092 0.00069 -0.03793 -0.06492 0.00275 86 3S -2.43692 -2.41603 0.25772 -0.03507 3.48667 87 3PX -0.86154 -0.56259 -0.02176 -0.00120 -0.28883 88 3PY -0.08103 -0.65147 -0.01217 0.00015 -0.14753 89 3PZ -0.00050 -0.00171 -0.10269 -0.17584 0.00872 90 4XX 0.16497 0.24227 -0.01182 0.00288 -0.16957 91 4YY 0.15956 0.07948 -0.01661 0.00196 -0.22189 92 4ZZ 0.01784 0.01769 -0.00458 -0.00002 -0.05750 93 4XY 0.10007 0.03382 0.00359 0.00121 0.04198 94 4XZ 0.00080 0.00040 -0.22802 -0.21664 0.01719 95 4YZ 0.00232 -0.00062 0.06944 -0.22028 -0.00543 96 10 H 1S 0.43250 0.42906 -0.01717 0.00345 -0.23778 97 2S 0.33596 0.33309 -0.02889 0.00199 -0.38151 98 3PX -0.03429 -0.01459 0.00076 0.00010 0.00917 99 3PY 0.00635 -0.03161 0.00051 -0.00004 0.00471 100 3PZ 0.00094 0.00006 -0.10122 -0.17329 0.00785 101 11 N 1S -0.06664 0.01813 -0.00524 -0.00059 -0.07061 102 2S -0.92933 0.25279 -0.07633 -0.00852 -1.03700 103 2PX 0.02571 0.02960 0.00021 0.00022 0.00124 104 2PY 0.32402 -0.09008 0.00177 0.00102 0.02312 105 2PZ -0.00114 0.00015 -0.03708 0.06539 0.00280 106 3S 3.31114 -0.90075 0.25796 0.02897 3.48566 107 3PX 0.06392 0.45397 0.00217 0.00058 0.01592 108 3PY -1.09709 0.27509 0.02474 -0.00161 0.32292 109 3PZ 0.00129 -0.00124 -0.10042 0.17716 0.00887 110 4XX -0.12509 0.02679 -0.01813 -0.00090 -0.24018 111 4YY -0.31587 0.09319 -0.01033 -0.00327 -0.15114 112 4ZZ -0.02423 0.00658 -0.00458 0.00013 -0.05749 113 4XY -0.03214 -0.07324 0.00031 -0.00042 0.00525 114 4XZ 0.00118 0.00151 -0.15829 -0.11002 0.01191 115 4YZ 0.00152 0.00073 0.17575 -0.29022 -0.01369 116 12 H 1S -0.58777 0.16008 -0.01723 -0.00304 -0.23802 117 2S -0.45643 0.12417 -0.02893 -0.00131 -0.38176 118 3PX 0.00601 0.02967 -0.00016 -0.00008 -0.00054 119 3PY -0.03789 0.00872 -0.00090 0.00009 -0.01030 120 3PZ -0.00085 -0.00041 -0.09898 0.17458 0.00799 71 72 73 74 75 V V V V V Eigenvalues -- 1.42178 1.42181 1.49855 1.66294 1.74490 1 1 B 1S 0.00432 0.00657 0.03264 0.00001 0.00807 2 2S 0.08828 0.13426 0.08776 0.00001 0.00680 3 2PX -0.06402 -0.29357 0.01567 0.03190 0.04505 4 2PY -0.25463 -0.00457 0.00807 -0.06244 -0.11597 5 2PZ -0.00006 0.00015 0.00010 -0.00003 0.00000 6 3S -0.99837 -1.51932 -0.41956 -0.00031 -0.16395 7 3PX -0.91189 -1.69417 -0.10856 0.02491 0.09982 8 3PY -0.81398 -0.63941 -0.05548 -0.04913 -0.38101 9 3PZ -0.00043 0.00141 0.00019 -0.00015 -0.00021 10 4XX 0.17768 -0.05752 -0.23357 -0.32086 0.37996 11 4YY -0.23488 -0.02946 -0.25478 0.32074 -0.46201 12 4ZZ 0.01090 0.01656 0.57089 0.00012 0.09111 13 4XY -0.03603 0.21822 0.01709 0.26707 -0.32726 14 4XZ -0.00098 0.00198 0.00042 -0.00001 -0.00030 15 4YZ 0.00066 -0.00035 -0.00011 0.00003 0.00013 16 2 H 1S -0.19540 -0.29751 0.21076 -0.00002 0.02481 17 2S -0.38984 -0.59298 -0.04308 -0.00004 -0.02779 18 3PX 0.02624 0.06540 -0.01654 0.09273 -0.12833 19 3PY 0.04224 0.01456 -0.00847 -0.18111 0.24220 20 3PZ 0.00013 -0.00036 -0.00005 -0.00002 0.00009 21 3 B 1S 0.00353 -0.00704 0.03264 -0.00001 0.03833 22 2S 0.07216 -0.14368 0.08772 -0.00003 0.03287 23 2PX 0.21800 0.09172 -0.00091 -0.07003 0.08250 24 2PY 0.13070 -0.28653 -0.01768 0.00349 0.05598 25 2PZ -0.00008 -0.00014 0.00010 0.00003 0.00018 26 3S -0.81659 1.62376 -0.41913 0.00029 -0.77914 27 3PX 0.37879 0.06867 0.00608 -0.05505 0.26756 28 3PY 0.94932 -1.92913 0.12132 0.00262 0.39171 29 3PZ -0.00059 -0.00134 0.00019 0.00015 0.00036 30 4XX -0.12096 0.19074 -0.26222 -0.03978 -0.30414 31 4YY 0.07416 -0.09763 -0.22613 0.03988 -0.08556 32 4ZZ 0.00895 -0.01782 0.57091 -0.00010 0.43283 33 4XY -0.21885 -0.13258 0.00214 -0.45434 -0.36595 34 4XZ -0.00113 -0.00100 0.00027 0.00003 0.00031 35 4YZ 0.00080 0.00158 -0.00033 0.00000 -0.00049 36 4 H 1S -0.15983 0.31796 0.21087 0.00003 0.11812 37 2S -0.31881 0.63377 -0.04297 0.00001 -0.13338 38 3PX -0.02913 -0.01025 0.00094 -0.20320 -0.17517 39 3PY -0.03342 0.06992 0.01858 0.01029 0.02728 40 3PZ 0.00017 0.00035 -0.00005 0.00002 -0.00017 41 5 B 1S -0.00785 0.00044 0.03263 0.00000 -0.04639 42 2S -0.16044 0.00921 0.08776 0.00000 -0.03967 43 2PX -0.25678 0.14340 -0.01476 0.03809 -0.08513 44 2PY 0.18233 0.18817 0.00958 0.05888 0.00245 45 2PZ -0.00052 0.00003 -0.00001 0.00000 -0.00022 46 3S 1.81476 -0.10520 -0.41967 0.00001 0.94314 47 3PX -1.79339 0.30498 0.10258 0.03006 -0.48558 48 3PY 1.18536 0.24215 -0.06631 0.04648 0.15071 49 3PZ -0.00262 0.00016 0.00056 0.00000 -0.00065 50 4XX -0.03085 -0.20105 -0.23674 0.36049 0.36280 51 4YY 0.13466 0.19511 -0.25162 -0.36047 0.10897 52 4ZZ -0.01969 0.00108 0.57084 -0.00003 -0.52395 53 4XY 0.17641 -0.11561 -0.01918 0.18718 0.18373 54 4XZ 0.00060 -0.00118 -0.00126 0.00007 0.00109 55 4YZ -0.00053 -0.00174 0.00081 0.00010 -0.00013 56 6 H 1S 0.35543 -0.02061 0.21074 -0.00002 -0.14288 57 2S 0.70843 -0.04107 -0.04319 0.00001 0.16119 58 3PX 0.06409 -0.02042 0.01559 0.11043 0.03444 59 3PY -0.04355 -0.02331 -0.01010 0.17075 0.09421 60 3PZ 0.00039 -0.00002 -0.00013 0.00000 0.00001 61 7 N 1S -0.05297 0.00304 -0.00171 0.00000 -0.03221 62 2S -0.91159 0.05241 0.22272 0.00000 0.37278 63 2PX -0.33971 -0.11896 0.07023 0.25190 0.27767 64 2PY 0.20221 -0.22596 -0.04545 0.38947 -0.18857 65 2PZ -0.00002 0.00000 0.00008 0.00000 0.00004 66 3S 2.93665 -0.16883 -0.02575 0.00000 0.60325 67 3PX 1.76876 -0.07115 0.19618 -0.32335 0.03661 68 3PY -1.14005 0.11388 -0.12690 -0.50000 0.12227 69 3PZ -0.00042 0.00002 -0.00024 0.00000 -0.00023 70 4XX -0.13744 -0.02056 -0.04957 -0.09105 0.01162 71 4YY -0.22933 0.04168 -0.03667 0.09105 -0.02496 72 4ZZ 0.03693 -0.00218 0.25513 0.00000 0.18200 73 4XY -0.12305 -0.00769 0.01656 -0.04728 0.03115 74 4XZ 0.00005 0.00017 -0.00001 0.00004 -0.00023 75 4YZ -0.00001 0.00028 0.00001 0.00006 -0.00003 76 8 H 1S 0.32975 -0.01915 0.09499 0.00001 -0.03648 77 2S 0.50324 -0.02919 0.21218 0.00000 0.10614 78 3PX 0.00896 -0.01666 -0.00717 -0.01881 -0.01558 79 3PY -0.00784 -0.02450 0.00463 -0.02908 0.03439 80 3PZ -0.00007 0.00000 0.00007 0.00000 0.00019 81 9 N 1S 0.02913 0.04430 -0.00171 0.00001 0.00561 82 2S 0.50138 0.76265 0.22264 -0.00004 -0.06499 83 2PX -0.29046 -0.23069 -0.07444 0.21141 0.06182 84 2PY 0.09044 -0.27518 -0.03813 -0.41288 0.00758 85 2PZ -0.00037 -0.00016 0.00030 0.00006 -0.00009 86 3S -1.61513 -2.45665 -0.02542 -0.00026 -0.10498 87 3PX 1.05209 1.55369 -0.20813 -0.27116 -0.16220 88 3PY 0.48493 0.83061 -0.10655 0.53002 0.30297 89 3PZ 0.00173 0.00156 -0.00074 -0.00012 -0.00020 90 4XX 0.08466 0.08276 -0.05234 0.08096 0.06599 91 4YY 0.11704 0.22413 -0.03393 -0.08092 -0.06371 92 4ZZ -0.02027 -0.03099 0.25512 -0.00005 -0.03167 93 4XY -0.07739 -0.07941 -0.01472 -0.06740 -0.04978 94 4XZ 0.00029 0.00045 -0.00015 0.00005 0.00043 95 4YZ -0.00019 0.00024 -0.00006 -0.00010 -0.00024 96 10 H 1S -0.18136 -0.27619 0.09502 -0.00001 0.00641 97 2S -0.27686 -0.42142 0.21223 -0.00011 -0.01851 98 3PX -0.00553 0.01621 0.00761 -0.01576 -0.03099 99 3PY 0.02503 -0.01000 0.00386 0.03082 0.04842 100 3PZ 0.00007 0.00017 0.00007 -0.00003 0.00006 101 11 N 1S 0.02382 -0.04740 -0.00172 -0.00001 0.02660 102 2S 0.41004 -0.81584 0.22247 0.00002 -0.30778 103 2PX -0.21830 -0.13208 0.00421 -0.46328 -0.00024 104 2PY 0.18904 -0.34740 0.08345 0.02347 -0.27744 105 2PZ -0.00035 0.00020 0.00030 -0.00006 -0.00035 106 3S -1.32090 2.62799 -0.02486 0.00033 -0.49842 107 3PX 0.00322 0.12079 0.01183 0.59460 -0.21911 108 3PY -0.94813 1.87967 0.23393 -0.02989 0.04040 109 3PZ 0.00154 -0.00176 -0.00074 0.00012 0.00051 110 4XX 0.13163 -0.26888 -0.02756 0.01002 -0.01356 111 4YY 0.03333 -0.05934 -0.05878 -0.01005 0.02461 112 4ZZ -0.01659 0.03304 0.25514 0.00004 -0.15030 113 4XY -0.03809 -0.00400 -0.00182 0.11465 -0.05585 114 4XZ 0.00029 0.00000 -0.00001 -0.00012 0.00028 115 4YZ -0.00013 0.00053 0.00016 0.00000 0.00025 116 12 H 1S -0.14835 0.29512 0.09507 0.00001 0.03008 117 2S -0.22648 0.45032 0.21233 0.00011 -0.08763 118 3PX -0.02674 -0.01277 -0.00040 0.03457 -0.03544 119 3PY -0.00396 0.01122 -0.00852 -0.00173 0.02804 120 3PZ 0.00005 -0.00018 0.00007 0.00003 -0.00035 76 77 78 79 80 V V V V V Eigenvalues -- 1.74491 1.80269 1.80270 1.84798 1.84798 1 1 B 1S -0.04893 -0.05662 -0.06910 0.00003 -0.00075 2 2S -0.04199 -0.40457 -0.49363 -0.00029 -0.00312 3 2PX 0.07758 -0.14629 -0.18968 -0.00016 -0.00030 4 2PY 0.01670 -0.08842 -0.08590 0.00005 0.00051 5 2PZ -0.00028 -0.00057 -0.00032 -0.06546 0.12263 6 3S 0.99460 1.10504 1.34899 -0.00140 0.01152 7 3PX 0.48884 1.26596 1.87630 -0.00290 0.00656 8 3PY 0.17896 1.04835 0.63274 -0.00155 0.00348 9 3PZ -0.00079 -0.00149 -0.00078 -0.13713 0.25697 10 4XX 0.25925 0.00648 0.46782 -0.00076 -0.00055 11 4YY 0.23817 0.36350 -0.01617 0.00043 0.00581 12 4ZZ -0.55249 -0.45727 -0.55812 0.00044 -0.00649 13 4XY -0.14827 0.26289 -0.06178 -0.00005 -0.00311 14 4XZ -0.00122 -0.00217 -0.00089 0.05623 0.37667 15 4YZ 0.00028 0.00071 -0.00034 -0.46488 -0.07059 16 2 H 1S -0.15076 -0.24665 -0.30111 0.00042 0.00092 17 2S 0.17028 0.88250 1.07712 -0.00197 0.00128 18 3PX 0.00031 0.10610 0.00208 0.00001 -0.00003 19 3PY 0.05092 -0.09971 0.12719 -0.00019 -0.00053 20 3PZ 0.00037 0.00067 0.00042 0.08618 -0.16145 21 3 B 1S 0.03148 0.08814 -0.01450 0.00008 0.00075 22 2S 0.02708 0.62966 -0.10354 -0.00008 0.00313 23 2PX -0.09438 -0.01587 -0.01328 -0.00007 0.00059 24 2PY 0.05409 -0.26488 0.04433 0.00012 -0.00007 25 2PZ 0.00021 0.00064 0.00013 -0.07350 -0.11798 26 3S -0.63990 -1.72037 0.28314 -0.00219 -0.01141 27 3PX -0.28417 0.20083 0.43299 0.00026 0.00047 28 3PY 0.34750 2.49112 -0.43329 0.00379 0.00719 29 3PZ 0.00073 0.00164 0.00040 -0.15400 -0.24722 30 4XX -0.18259 -0.16936 -0.00880 -0.00021 -0.00676 31 4YY -0.13742 -0.40665 0.10358 -0.00049 0.00153 32 4ZZ 0.35545 0.71185 -0.11711 0.00089 0.00645 33 4XY 0.46377 -0.08160 -0.40471 0.00043 -0.00071 34 4XZ 0.00073 0.00118 0.00097 0.43141 -0.24824 35 4YZ -0.00090 -0.00190 -0.00040 0.16009 0.30455 36 4 H 1S 0.09706 0.38408 -0.06316 0.00036 -0.00095 37 2S -0.10977 -1.37395 0.22593 -0.00206 -0.00116 38 3PX 0.21516 -0.02490 -0.17522 0.00015 -0.00048 39 3PY 0.00426 0.07766 -0.00370 0.00005 -0.00025 40 3PZ -0.00033 -0.00078 -0.00012 0.09677 0.15534 41 5 B 1S 0.01744 -0.03153 0.08360 -0.00030 0.00001 42 2S 0.01488 -0.22525 0.59716 -0.00203 0.00006 43 2PX -0.04074 0.07177 -0.21429 -0.00006 0.00072 44 2PY -0.11350 -0.06381 0.13198 0.00009 0.00110 45 2PZ 0.00008 -0.00005 0.00012 0.13893 -0.00466 46 3S -0.35474 0.61548 -1.63222 0.00447 -0.00013 47 3PX -0.04352 -0.51628 2.07790 -0.00118 0.00026 48 3PY -0.40621 0.84709 -1.15045 0.00078 0.00032 49 3PZ 0.00025 -0.00080 0.00211 0.29111 -0.00971 50 4XX 0.36455 -0.18536 -0.43748 0.00049 -0.00179 51 4YY -0.54199 0.39141 -0.10899 0.00187 0.00172 52 4ZZ 0.19704 -0.25463 0.67528 -0.00259 0.00008 53 4XY 0.19104 -0.20634 0.06489 0.00158 -0.00097 54 4XZ 0.00039 0.00176 -0.00055 -0.29739 -0.26071 55 4YZ 0.00128 0.00183 0.00147 0.17251 -0.42424 56 6 H 1S 0.05371 -0.13733 0.36427 0.00084 -0.00003 57 2S -0.06055 0.49140 -1.30316 -0.00097 0.00003 58 3PX 0.14824 -0.11301 0.02679 0.00033 -0.00061 59 3PY 0.21381 -0.12451 -0.09181 -0.00026 -0.00093 60 3PZ 0.00000 -0.00001 0.00004 -0.18290 0.00612 61 7 N 1S 0.01212 -0.00020 0.00054 -0.00005 0.00000 62 2S -0.14026 -0.12222 0.32398 -0.00144 0.00004 63 2PX -0.11694 0.13485 0.16503 -0.00020 0.00282 64 2PY 0.05167 0.29126 0.03599 0.00034 0.00434 65 2PZ -0.00001 0.00002 -0.00006 -0.02544 0.00085 66 3S -0.22694 0.35170 -0.93307 0.00492 -0.00015 67 3PX 0.18820 0.20457 -0.46999 0.00174 0.00064 68 3PY 0.26622 -0.07999 0.32373 -0.00107 0.00112 69 3PZ 0.00008 -0.00034 0.00090 0.57465 -0.01922 70 4XX 0.07242 -0.09422 0.11223 0.00002 -0.00009 71 4YY -0.06742 0.01005 0.11099 -0.00025 0.00009 72 4ZZ -0.06846 0.04590 -0.12180 -0.00003 0.00000 73 4XY 0.02817 -0.00640 -0.05447 -0.00035 -0.00003 74 4XZ -0.00016 -0.00076 0.00042 0.43168 0.08639 75 4YZ -0.00037 -0.00066 -0.00070 -0.27181 0.16498 76 8 H 1S 0.01375 0.07979 -0.21143 0.00004 0.00000 77 2S -0.03995 -0.03839 0.10179 0.00007 0.00000 78 3PX 0.03950 0.01533 0.00770 -0.00008 0.00085 79 3PY 0.03908 0.02509 0.00822 0.00011 0.00131 80 3PZ -0.00007 0.00021 -0.00055 -0.32224 0.01078 81 9 N 1S -0.03396 -0.00035 -0.00044 0.00005 -0.00015 82 2S 0.39288 -0.21952 -0.26782 -0.00020 -0.00085 83 2PX -0.31321 -0.04785 0.18568 -0.00033 -0.00202 84 2PY -0.16437 0.27067 -0.14680 0.00135 0.00184 85 2PZ 0.00044 -0.00002 0.00009 0.01198 -0.02245 86 3S 0.63626 0.63140 0.77133 -0.00029 0.00722 87 3PX 0.00730 -0.36032 -0.40607 -0.00184 0.00441 88 3PY 0.06772 -0.14378 -0.24152 -0.00113 0.00308 89 3PZ -0.00100 -0.00234 -0.00179 -0.27066 0.50723 90 4XX -0.00717 -0.12615 -0.08584 -0.00047 0.00074 91 4YY -0.00694 -0.02503 -0.09868 0.00039 -0.00086 92 4ZZ 0.19185 0.08241 0.10068 0.00019 -0.00024 93 4XY -0.02559 0.00033 -0.05627 -0.00051 0.00130 94 4XZ 0.00066 0.00197 0.00079 0.13925 -0.44059 95 4YZ 0.00027 0.00033 0.00070 0.25520 -0.12741 96 10 H 1S -0.03838 0.14322 0.17476 0.00112 -0.00336 97 2S 0.11185 -0.06902 -0.08418 0.00055 -0.00228 98 3PX 0.02550 -0.00988 0.01056 -0.00030 -0.00045 99 3PY 0.02367 0.02223 -0.01698 0.00050 0.00078 100 3PZ 0.00060 0.00132 0.00081 0.15177 -0.28442 101 11 N 1S 0.02184 0.00055 -0.00009 0.00006 0.00015 102 2S -0.25264 0.34172 -0.05620 -0.00014 0.00085 103 2PX -0.02835 0.06142 0.33366 -0.00118 0.00258 104 2PY -0.22630 0.12271 -0.03751 -0.00033 -0.00107 105 2PZ -0.00027 -0.00004 0.00008 0.01346 0.02160 106 3S -0.40920 -0.98329 0.16205 -0.00078 -0.00718 107 3PX 0.27018 -0.02293 0.05138 0.00035 0.00098 108 3PY 0.01038 -0.60086 0.09647 0.00250 0.00515 109 3PZ 0.00088 0.00295 0.00019 -0.30395 -0.48803 110 4XX -0.00086 0.07145 -0.01721 0.00067 0.00139 111 4YY 0.00997 0.16393 -0.02150 -0.00075 -0.00127 112 4ZZ -0.12340 -0.12836 0.02116 0.00020 0.00023 113 4XY 0.07141 -0.00464 -0.06117 0.00002 -0.00017 114 4XZ -0.00028 -0.00018 -0.00057 -0.17094 0.07610 115 4YZ 0.00073 0.00212 0.00052 -0.26149 -0.43759 116 12 H 1S 0.02465 -0.22288 0.03664 0.00135 0.00329 117 2S -0.07190 0.10748 -0.01767 0.00070 0.00224 118 3PX 0.04585 0.00519 0.03096 -0.00052 0.00093 119 3PY 0.01925 0.00182 -0.00193 0.00006 -0.00009 120 3PZ -0.00049 -0.00153 -0.00026 0.17043 0.27364 81 82 83 84 85 V V V V V Eigenvalues -- 1.91407 1.93287 1.93290 1.98907 2.14887 1 1 B 1S 0.00008 -0.01672 -0.02020 -0.02989 -0.00002 2 2S 0.00456 -0.03079 -0.03686 -0.88972 -0.00098 3 2PX 0.00310 0.14568 -0.05408 -0.27848 -0.00047 4 2PY -0.00190 -0.20432 0.20290 -0.14265 0.00054 5 2PZ -0.17267 0.00145 -0.00136 -0.00076 0.08387 6 3S 0.00024 -0.05585 -0.06738 -0.11289 -0.00284 7 3PX 0.00061 -0.69496 -0.81778 -1.07631 -0.00155 8 3PY 0.00130 -0.32890 -0.44104 -0.55109 0.00145 9 3PZ -0.32639 0.00315 -0.00219 -0.00129 0.01783 10 4XX 0.00122 -0.03874 -0.31498 -0.19393 -0.00003 11 4YY -0.00081 0.16604 0.46887 0.26448 0.00049 12 4ZZ -0.00106 -0.13725 -0.16591 0.08909 -0.00019 13 4XY -0.00243 -0.48472 -0.36278 -0.36725 0.00011 14 4XZ -0.28691 0.00211 -0.00299 -0.00113 0.27866 15 4YZ -0.14687 0.00195 0.00021 -0.00040 -0.41497 16 2 H 1S 0.00048 0.24577 0.29706 0.28819 0.00014 17 2S 0.00045 -0.62162 -0.75139 -0.93525 0.00002 18 3PX -0.00062 -0.11024 -0.03092 -0.09765 -0.00004 19 3PY 0.00109 0.06749 -0.11834 -0.05004 0.00015 20 3PZ 0.21264 -0.00201 0.00196 0.00135 -0.04944 21 3 B 1S 0.00008 -0.00915 0.02457 -0.02990 -0.00002 22 2S 0.00456 -0.01696 0.04494 -0.88994 -0.00134 23 2PX 0.00299 0.30054 0.11482 0.01589 -0.00111 24 2PY -0.00205 -0.03519 0.04814 0.31254 0.00039 25 2PZ -0.17268 0.00181 0.00080 -0.00076 0.12483 26 3S 0.00024 -0.03061 0.08209 -0.11237 -0.00377 27 3PX -0.00092 -0.00787 -0.06795 0.06108 -0.00229 28 3PY -0.00100 0.42133 -1.12810 1.20688 0.00160 29 3PZ -0.32637 0.00368 0.00101 -0.00129 0.02653 30 4XX 0.00116 0.23280 -0.68680 0.42531 0.00036 31 4YY -0.00073 -0.16317 0.49962 -0.35464 0.00006 32 4ZZ -0.00108 -0.07507 0.20179 0.08900 -0.00011 33 4XY -0.00248 -0.25240 -0.01580 -0.04567 0.00045 34 4XZ 0.01627 -0.00040 0.00164 -0.00010 0.43040 35 4YZ 0.32190 -0.00343 -0.00157 0.00120 -0.10961 36 4 H 1S 0.00051 0.13445 -0.36138 0.28811 0.00022 37 2S 0.00037 -0.34004 0.91408 -0.93484 -0.00032 38 3PX -0.00124 -0.13214 -0.05487 0.00557 -0.00009 39 3PY 0.00013 0.04358 -0.09643 0.10957 -0.00001 40 3PZ 0.21264 -0.00253 -0.00117 0.00135 -0.07359 41 5 B 1S 0.00058 0.02586 -0.00437 -0.02989 0.00007 42 2S 0.00515 0.04745 -0.00794 -0.89004 0.00460 43 2PX -0.00029 0.07674 0.16454 0.26276 -0.00116 44 2PY 0.00017 0.01438 0.27209 -0.16993 0.00092 45 2PZ -0.17269 0.00271 -0.00047 -0.00109 -0.20868 46 3S 0.00058 0.08651 -0.01477 -0.11348 0.00778 47 3PX -0.01832 -1.00061 0.15223 1.01553 -0.00356 48 3PY 0.01185 0.64102 -0.13491 -0.65684 0.00278 49 3PZ -0.32644 0.00318 -0.00056 -0.00074 -0.04432 50 4XX 0.00248 0.12348 -0.21574 -0.12544 -0.00008 51 4YY -0.00583 -0.32043 0.24901 0.19608 -0.00041 52 4ZZ 0.00327 0.21232 -0.03586 0.08918 -0.00042 53 4XY -0.01064 -0.66880 0.01188 0.41281 -0.00037 54 4XZ 0.27068 -0.00331 0.00195 0.00125 0.09007 55 4YZ -0.17506 0.00263 0.00168 -0.00080 -0.13085 56 6 H 1S -0.00683 -0.38008 0.06427 0.28821 -0.00077 57 2S 0.01806 0.96119 -0.16260 -0.93530 0.00181 58 3PX -0.00178 -0.10045 -0.06184 0.09214 -0.00027 59 3PY 0.00116 0.03655 -0.12805 -0.05959 0.00012 60 3PZ 0.21265 -0.00322 0.00056 0.00213 0.12288 61 7 N 1S 0.00004 -0.00275 0.00046 -0.01373 0.00004 62 2S 0.00063 -0.26884 0.04549 -0.46601 -0.00080 63 2PX -0.00089 -0.14816 0.22135 -0.14093 -0.00049 64 2PY 0.00055 0.16658 0.27530 0.09113 0.00030 65 2PZ -0.07361 0.00078 -0.00013 -0.00035 0.04457 66 3S -0.00357 0.60127 -0.10170 1.46717 0.00031 67 3PX 0.00655 1.29318 -0.14688 1.26190 0.00178 68 3PY -0.00424 -0.81050 0.24812 -0.81617 -0.00124 69 3PZ 0.55939 -0.00614 0.00106 0.00233 0.11571 70 4XX -0.00101 -0.12624 0.04618 -0.07485 -0.00017 71 4YY -0.00037 -0.03809 -0.01839 0.03647 -0.00026 72 4ZZ 0.00149 0.14083 -0.02382 -0.01044 0.00042 73 4XY 0.00082 0.12578 -0.00838 0.14292 -0.00018 74 4XZ 0.29561 -0.00288 -0.00067 0.00138 0.05028 75 4YZ -0.19118 0.00144 -0.00205 -0.00089 -0.14372 76 8 H 1S 0.00417 0.58371 -0.09872 0.44685 0.00074 77 2S 0.00239 0.34859 -0.05893 0.20900 -0.00001 78 3PX -0.00051 -0.05979 0.09781 -0.07798 0.00000 79 3PY 0.00032 0.07028 0.12370 0.05043 0.00000 80 3PZ -0.28545 0.00270 -0.00047 -0.00141 0.01449 81 9 N 1S 0.00002 0.00177 0.00214 -0.01373 0.00003 82 2S 0.00417 0.17371 0.21010 -0.46606 0.00091 83 2PX -0.00036 0.00152 -0.25301 0.14941 -0.00009 84 2PY -0.00455 -0.30778 0.12563 0.07649 -0.00051 85 2PZ -0.07361 0.00087 -0.00011 -0.00036 -0.01790 86 3S -0.01086 -0.38835 -0.46967 1.46729 -0.00226 87 3PX 0.01708 0.92348 1.02357 -1.33758 -0.00146 88 3PY 0.00759 0.36015 0.61768 -0.68509 0.00738 89 3PZ 0.55944 -0.00674 -0.00178 0.00308 -0.04651 90 4XX 0.00193 0.08072 0.13176 -0.09855 0.00116 91 4YY -0.00035 0.02551 -0.00333 0.06009 -0.00118 92 4ZZ -0.00122 -0.09103 -0.11005 -0.01040 0.00013 93 4XY 0.00219 0.08503 0.07437 -0.12707 -0.00067 94 4XZ -0.31336 0.00459 0.00355 -0.00269 0.38949 95 4YZ -0.16043 0.00347 0.00025 -0.00197 -0.65461 96 10 H 1S -0.00713 -0.37723 -0.45619 0.44681 -0.00054 97 2S -0.00349 -0.22531 -0.27242 0.20897 -0.00003 98 3PX 0.00013 0.00506 -0.10770 0.08263 0.00130 99 3PY -0.00175 -0.13520 0.05880 0.04236 -0.00264 100 3PZ -0.28546 0.00446 0.00199 -0.00260 -0.00589 101 11 N 1S 0.00002 0.00097 -0.00260 -0.01373 0.00004 102 2S 0.00419 0.09498 -0.25554 -0.46618 0.00113 103 2PX 0.00398 0.33748 0.11375 -0.00849 0.00039 104 2PY 0.00221 0.05899 -0.21030 -0.16768 0.00039 105 2PZ -0.07362 0.00086 -0.00019 -0.00036 -0.02665 106 3S -0.01089 -0.21234 0.57130 1.46765 -0.00290 107 3PX 0.00007 0.09472 0.11903 0.07621 -0.00607 108 3PY -0.01882 -0.54477 1.44630 1.50116 -0.00252 109 3PZ 0.55944 -0.00577 0.00394 0.00308 -0.06923 110 4XX -0.00140 -0.00970 0.03383 0.11569 -0.00037 111 4YY 0.00299 0.06780 -0.19007 -0.15420 0.00040 112 4ZZ -0.00123 -0.04980 0.13390 -0.01031 0.00010 113 4XY 0.00047 0.03372 -0.00221 -0.01580 -0.00117 114 4XZ 0.01780 -0.00162 -0.00073 0.00070 0.66234 115 4YZ 0.35159 -0.00420 0.00503 0.00327 -0.10559 116 12 H 1S -0.00718 -0.20630 0.55483 0.44687 -0.00077 117 2S -0.00352 -0.12323 0.33132 0.20900 -0.00011 118 3PX 0.00165 0.15056 0.05115 -0.00476 0.00255 119 3PY 0.00061 0.02365 -0.08670 -0.09274 -0.00005 120 3PZ -0.28545 0.00355 -0.00338 -0.00260 -0.00872 86 87 88 89 90 V V V V V Eigenvalues -- 2.14888 2.29928 2.32511 2.33077 2.33082 1 1 B 1S -0.00003 -0.00003 0.00028 0.03511 0.02259 2 2S -0.00174 0.00005 0.00164 -0.26807 -0.17242 3 2PX -0.00160 0.34879 0.00191 -0.14221 -0.10333 4 2PY 0.00151 -0.68132 -0.00038 -0.08677 -0.03304 5 2PZ 0.19256 0.00034 -0.03425 0.00069 0.00061 6 3S -0.00453 0.00041 -0.00400 -0.73390 -0.47190 7 3PX -0.00398 0.39873 0.00026 -0.54242 -0.08446 8 3PY 0.00012 -0.77799 -0.01339 0.01847 -0.50546 9 3PZ 0.04092 -0.00025 0.00215 0.00097 -0.00018 10 4XX -0.00068 0.18009 0.00241 -0.06314 0.03781 11 4YY 0.00056 -0.18025 0.00018 0.15324 0.02007 12 4ZZ 0.00031 -0.00017 -0.00006 0.27601 0.17763 13 4XY 0.00029 -0.14968 -0.00345 -0.08694 -0.12138 14 4XZ 0.02194 -0.00168 0.23675 -0.00420 -0.00639 15 4YZ 0.25410 0.00246 0.12118 -0.00300 -0.00247 16 2 H 1S 0.00037 -0.00014 0.00079 0.13287 0.08551 17 2S -0.00149 0.00031 -0.00350 -0.28862 -0.18596 18 3PX 0.00006 -0.03191 -0.00133 -0.11699 -0.13484 19 3PY -0.00027 0.06265 0.00180 -0.12656 0.03469 20 3PZ -0.11354 -0.00127 0.51102 -0.01032 -0.01244 21 3 B 1S 0.00002 0.00004 0.00029 -0.03710 0.01912 22 2S 0.00148 -0.00004 0.00158 0.28324 -0.14595 23 2PX 0.00183 -0.76440 0.00113 -0.01958 -0.01415 24 2PY -0.00078 0.03866 -0.00155 -0.17477 0.09146 25 2PZ -0.16891 -0.00033 -0.03424 -0.00076 0.00054 26 3S 0.00378 -0.00037 -0.00420 0.77553 -0.39935 27 3PX 0.00126 -0.87300 0.01225 0.19733 0.44737 28 3PY -0.00331 0.04455 0.00540 -0.51204 0.23629 29 3PZ -0.03589 0.00025 0.00216 -0.00094 -0.00027 30 4XX -0.00009 0.02267 0.00285 -0.18214 0.08465 31 4YY 0.00031 -0.02250 -0.00023 0.08688 -0.03566 32 4ZZ -0.00035 0.00018 0.00002 -0.29165 0.15036 33 4XY -0.00064 0.25494 -0.00324 -0.02715 -0.09123 34 4XZ 0.32737 0.00294 -0.01342 -0.00098 -0.00047 35 4YZ 0.10230 -0.00052 -0.26555 -0.00578 0.00634 36 4 H 1S -0.00033 0.00014 0.00083 -0.14043 0.07239 37 2S 0.00145 -0.00033 -0.00359 0.30507 -0.15743 38 3PX -0.00029 0.07021 -0.00217 -0.05879 -0.09301 39 3PY -0.00006 -0.00340 0.00053 -0.16826 0.09305 40 3PZ 0.09958 0.00127 0.51090 0.01163 -0.01143 41 5 B 1S 0.00001 0.00000 -0.00139 0.00200 -0.04169 42 2S 0.00052 -0.00002 0.01204 -0.01526 0.31751 43 2PX -0.00087 0.41578 -0.00728 -0.00355 -0.16602 44 2PY -0.00103 0.64286 0.00470 -0.02295 0.10611 45 2PZ -0.02365 0.00000 -0.03429 -0.00005 0.00096 46 3S 0.00089 -0.00004 0.02716 -0.04179 0.87049 47 3PX -0.00236 0.47437 -0.01419 0.28819 -0.46043 48 3PY -0.00271 0.73343 0.00909 0.39577 0.32570 49 3PZ -0.00502 0.00000 0.00213 0.00003 -0.00051 50 4XX -0.00013 -0.20245 0.00140 -0.07448 0.00354 51 4YY 0.00007 0.20244 -0.00241 0.07961 -0.11055 52 4ZZ -0.00005 0.00000 -0.01291 0.01575 -0.32744 53 4XY -0.00010 -0.10514 -0.00485 -0.03102 -0.15742 54 4XZ 0.30609 -0.00073 -0.22333 -0.00040 0.00672 55 4YZ 0.44267 -0.00112 0.14445 0.00013 -0.00435 56 6 H 1S -0.00009 0.00000 -0.00533 0.00758 -0.15769 57 2S 0.00020 0.00000 0.01075 -0.01648 0.34291 58 3PX 0.00019 -0.03802 -0.00642 -0.05190 -0.16416 59 3PY 0.00036 -0.05877 0.00417 -0.09727 0.09988 60 3PZ 0.01393 0.00001 0.51115 0.00075 -0.01475 61 7 N 1S 0.00000 0.00000 -0.00018 0.00125 -0.02607 62 2S -0.00009 -0.00002 -0.01206 0.02661 -0.55445 63 2PX 0.00004 0.00527 -0.00009 0.00240 0.05608 64 2PY 0.00017 0.00814 0.00006 0.00955 -0.03574 65 2PZ 0.00505 0.00000 -0.03620 -0.00005 0.00081 66 3S 0.00004 0.00006 0.02987 -0.07653 1.59658 67 3PX 0.00058 -0.87602 0.00274 -0.18169 0.11843 68 3PY 0.00044 -1.35447 -0.00174 -0.26761 -0.09505 69 3PZ 0.01312 0.00000 -0.11275 -0.00015 0.00277 70 4XX 0.00018 -0.27194 0.00675 -0.02155 0.33090 71 4YY -0.00023 0.27196 -0.00103 0.00640 -0.01519 72 4ZZ 0.00005 -0.00002 -0.00518 0.01923 -0.40141 73 4XY 0.00008 -0.14124 -0.00999 0.01842 -0.44517 74 4XZ 0.45889 0.00234 0.07558 -0.00122 -0.00257 75 4YZ 0.68442 0.00361 -0.04888 -0.00219 0.00152 76 8 H 1S 0.00008 -0.00003 -0.01082 0.02591 -0.54011 77 2S 0.00000 0.00002 0.00781 -0.01549 0.32257 78 3PX -0.00003 0.26465 0.00385 0.19345 0.23006 79 3PY -0.00005 0.40917 -0.00255 0.32226 -0.12733 80 3PZ 0.00164 0.00000 0.31443 0.00045 -0.00812 81 9 N 1S 0.00005 -0.00001 0.00098 0.02189 0.01408 82 2S 0.00108 -0.00040 0.01002 0.46658 0.30002 83 2PX -0.00049 0.00443 0.00259 0.04741 0.03554 84 2PY -0.00009 -0.00867 0.00101 0.02996 0.00936 85 2PZ -0.04114 -0.00009 -0.03621 -0.00054 0.00101 86 3S -0.00311 0.00092 -0.03637 -1.34259 -0.86346 87 3PX 0.00554 -0.73495 0.00203 0.19132 -0.05047 88 3PY -0.00288 1.43593 0.00586 -0.09632 0.27740 89 3PZ -0.10681 -0.00059 -0.11277 -0.00171 0.00288 90 4XX -0.00046 0.24210 -0.00767 -0.34318 -0.21528 91 4YY 0.00066 -0.24197 0.00032 0.07782 0.04454 92 4ZZ -0.00011 -0.00020 0.01149 0.33737 0.21693 93 4XY 0.00093 -0.20089 -0.00547 -0.33145 -0.21753 94 4XZ -0.05209 0.00058 -0.08015 -0.00255 0.00069 95 4YZ 0.34525 -0.00059 -0.04106 -0.00204 0.00154 96 10 H 1S -0.00107 -0.00046 0.01021 0.45471 0.29231 97 2S -0.00037 0.00019 -0.00519 -0.27131 -0.17461 98 3PX -0.00081 0.22217 0.00777 0.10412 0.27018 99 3PY 0.00126 -0.43429 -0.00431 0.28108 -0.21623 100 3PZ -0.01330 0.00024 0.31447 0.00561 -0.00772 101 11 N 1S -0.00005 0.00001 0.00099 -0.02315 0.01191 102 2S -0.00085 0.00043 0.01016 -0.49324 0.25393 103 2PX 0.00021 -0.00972 0.00014 0.00726 0.00676 104 2PY -0.00040 0.00049 -0.00279 0.05879 -0.03076 105 2PZ 0.03609 0.00009 -0.03622 0.00044 0.00106 106 3S 0.00252 -0.00098 -0.03677 1.41943 -0.73080 107 3PX -0.00643 1.61114 -0.00449 -0.13943 -0.28853 108 3PY 0.00340 -0.08135 -0.00430 0.14089 -0.05449 109 3PZ 0.09368 0.00059 -0.11278 0.00140 0.00303 110 4XX 0.00004 0.03040 0.00257 -0.23429 0.11986 111 4YY -0.00025 -0.03055 -0.01001 0.51487 -0.26440 112 4ZZ 0.00014 0.00022 0.01159 -0.35673 0.18362 113 4XY -0.00140 0.34242 -0.00019 0.04097 -0.02836 114 4XZ 0.49706 -0.00076 0.00461 -0.00070 -0.00119 115 4YZ 0.07230 0.00029 0.08996 -0.00301 -0.00155 116 12 H 1S 0.00092 0.00049 0.01034 -0.48070 0.24739 117 2S 0.00035 -0.00021 -0.00527 0.28681 -0.14782 118 3PX 0.00211 -0.48720 0.00706 0.18318 0.32712 119 3PY -0.00024 0.02449 -0.00537 0.22443 -0.13685 120 3PZ 0.01166 -0.00024 0.31453 -0.00477 -0.00820 91 92 93 94 95 V V V V V Eigenvalues -- 2.34726 2.34728 2.35656 2.37705 2.37705 1 1 B 1S -0.00001 -0.00042 0.02463 0.02141 0.01543 2 2S 0.00425 0.00984 -0.43865 0.69129 0.49915 3 2PX 0.00351 0.00113 -0.32891 -0.08137 0.45318 4 2PY -0.00280 0.00660 -0.16838 0.55699 -0.59762 5 2PZ 0.02294 0.03553 0.00000 0.00009 -0.00001 6 3S 0.00515 0.01883 -0.57381 0.95508 0.68975 7 3PX 0.00180 0.00402 -0.11262 -0.43131 0.22169 8 3PY -0.00462 0.00335 -0.05755 0.40230 -0.74990 9 3PZ 0.03153 0.04888 0.00027 -0.00049 -0.00064 10 4XX 0.00152 -0.00170 -0.06794 -0.26336 0.23768 11 4YY -0.00105 0.00045 -0.05855 0.35850 -0.16908 12 4ZZ -0.00163 -0.00534 0.37553 -0.11685 -0.08451 13 4XY -0.00207 0.00147 -0.00752 -0.00392 -0.35869 14 4XZ -0.20780 -0.30826 0.00238 0.00206 0.00122 15 4YZ -0.09093 -0.16785 0.00086 0.00336 -0.00031 16 2 H 1S -0.00031 -0.00201 0.10171 -0.00228 -0.00174 17 2S -0.00093 0.00165 -0.09618 -0.32063 -0.23114 18 3PX 0.00019 0.00148 -0.17874 -0.05663 -0.06016 19 3PY 0.00037 0.00171 -0.09151 -0.05164 0.00070 20 3PZ -0.42119 -0.65272 0.00393 0.00531 0.00157 21 3 B 1S 0.00003 0.00043 0.02463 -0.02409 0.01080 22 2S 0.00329 -0.01025 -0.43879 -0.77764 0.34971 23 2PX 0.00452 0.00513 0.01869 0.38302 0.82500 24 2PY -0.00169 0.00395 0.36909 0.18493 -0.13371 25 2PZ 0.01935 -0.03762 0.00000 -0.00008 -0.00002 26 3S 0.00333 -0.01931 -0.57402 -1.07441 0.48331 27 3PX 0.00509 0.00093 0.00630 0.37662 0.86851 28 3PY 0.00072 0.00501 0.12636 -0.24494 0.05716 29 3PZ 0.02657 -0.05174 0.00027 0.00061 -0.00053 30 4XX 0.00079 0.00079 -0.05525 -0.27771 0.07739 31 4YY -0.00021 0.00040 -0.07124 0.17070 -0.02935 32 4ZZ -0.00112 0.00551 0.37560 0.13146 -0.05927 33 4XY -0.00266 -0.00165 -0.00094 -0.17721 -0.45884 34 4XZ -0.00492 -0.02629 0.00020 0.00202 0.00122 35 4YZ 0.19131 -0.37063 -0.00250 0.00338 -0.00031 36 4 H 1S -0.00011 0.00204 0.10174 0.00258 -0.00125 37 2S -0.00108 -0.00157 -0.09620 0.36063 -0.16178 38 3PX -0.00017 0.00097 0.01016 -0.01829 -0.02957 39 3PY -0.00014 0.00209 0.20057 -0.08234 0.03878 40 3PZ -0.35501 0.69104 0.00388 -0.00551 0.00048 41 5 B 1S -0.00031 0.00001 0.02464 0.00267 -0.02625 42 2S -0.00207 0.00010 -0.43881 0.08640 -0.84872 43 2PX -0.00047 0.00357 0.31036 0.47300 0.23727 44 2PY 0.00067 0.00544 -0.20070 0.77314 -0.04364 45 2PZ -0.04227 0.00208 0.00016 0.00002 -0.00018 46 3S -0.00195 0.00011 -0.57410 0.11937 -1.17320 47 3PX -0.00296 -0.00131 0.10629 0.53320 -0.15408 48 3PY 0.00177 -0.00232 -0.06878 0.77829 0.21396 49 3PZ -0.05810 0.00286 0.00002 -0.00007 0.00071 50 4XX 0.00110 -0.00170 -0.06655 -0.39155 -0.00505 51 4YY -0.00034 0.00165 -0.05992 0.40343 -0.11176 52 4ZZ -0.00223 0.00011 0.37565 -0.01464 0.14377 53 4XY -0.00209 -0.00075 0.00850 -0.17723 -0.25892 54 4XZ -0.35058 0.00830 -0.00479 -0.00134 0.00266 55 4YZ 0.22577 -0.02494 0.00310 -0.00145 -0.00196 56 6 H 1S -0.00076 0.00004 0.10177 -0.00030 0.00294 57 2S 0.00348 -0.00017 -0.09627 -0.04004 0.39315 58 3PX -0.00204 0.00124 0.16867 -0.01089 -0.07793 59 3PY 0.00144 0.00169 -0.10907 -0.03379 0.04624 60 3PZ 0.77580 -0.03816 0.00881 0.00053 -0.00513 61 7 N 1S -0.00009 0.00000 -0.05540 0.00408 -0.04006 62 2S -0.00187 0.00007 -0.22051 0.03226 -0.31706 63 2PX -0.00019 0.00015 0.15471 0.02060 0.03343 64 2PY 0.00014 0.00019 -0.10006 0.03877 -0.01631 65 2PZ 0.04016 -0.00198 -0.00031 0.00001 -0.00008 66 3S 0.00686 -0.00025 1.26827 -0.15595 1.53241 67 3PX 0.00272 0.01247 0.13494 1.06191 0.50920 68 3PY -0.00041 0.01949 -0.08713 1.73053 -0.08336 69 3PZ 0.07513 -0.00371 -0.00110 -0.00003 0.00027 70 4XX 0.00108 0.00356 0.18204 0.41412 0.23397 71 4YY 0.00060 -0.00363 0.11456 -0.45518 0.16949 72 4ZZ -0.00123 0.00003 -0.57884 0.04572 -0.44912 73 4XY -0.00007 0.00186 -0.08658 0.22197 0.05334 74 4XZ -0.10296 -0.05874 0.00057 0.00217 0.00084 75 4YZ 0.05970 -0.10163 -0.00036 0.00348 -0.00003 76 8 H 1S -0.00094 0.00002 -0.28148 0.02018 -0.19840 77 2S 0.00210 -0.00009 0.09294 -0.03542 0.34807 78 3PX -0.00045 -0.00605 0.17663 -0.28468 -0.00404 79 3PY -0.00035 -0.00940 -0.11431 -0.43465 -0.06037 80 3PZ -0.31376 0.01548 0.00279 -0.00013 0.00126 81 9 N 1S 0.00035 -0.00007 -0.05540 0.03269 0.02357 82 2S 0.00208 -0.00552 -0.22070 0.25894 0.18661 83 2PX 0.00085 -0.00086 -0.16402 0.01515 0.03553 84 2PY 0.00020 -0.00024 -0.08400 0.03664 -0.02183 85 2PZ -0.02178 -0.03377 -0.00051 0.00011 0.00010 86 3S -0.01043 0.01149 1.26877 -1.25075 -0.90157 87 3PX 0.00609 -0.00193 -0.14297 -0.20031 1.00196 88 3PY -0.00634 0.00807 -0.07317 1.23861 -1.34665 89 3PZ -0.04072 -0.06316 -0.00114 -0.00009 0.00021 90 4XX -0.00284 0.00577 0.19654 0.07574 -0.42315 91 4YY 0.00051 -0.00376 0.10017 -0.40500 0.18581 92 4ZZ 0.00358 -0.00289 -0.57898 0.36656 0.26422 93 4XY 0.00101 0.00515 0.07716 -0.16690 0.27754 94 4XZ -0.10229 -0.06003 -0.00016 0.00014 0.00200 95 4YZ 0.05828 -0.10216 0.00032 -0.00005 -0.00317 96 10 H 1S 0.00179 -0.00649 -0.28169 0.16202 0.11674 97 2S -0.00150 0.00239 0.09305 -0.28413 -0.20475 98 3PX -0.00029 -0.00151 -0.18742 0.16084 -0.17776 99 3PY 0.00213 -0.00613 -0.09584 -0.26100 0.38512 100 3PZ 0.17016 0.26389 0.00337 -0.00130 -0.00152 101 11 N 1S 0.00036 0.00004 -0.05540 -0.03676 0.01649 102 2S 0.00258 0.00529 -0.22063 -0.29121 0.13060 103 2PX 0.00018 0.00012 0.00934 0.01970 0.03925 104 2PY -0.00094 -0.00079 0.18403 0.03296 -0.01715 105 2PZ -0.01836 0.03574 -0.00051 -0.00013 0.00008 106 3S -0.01142 -0.01037 1.26855 1.40664 -0.63103 107 3PX 0.00900 0.00728 0.00818 0.85679 1.84959 108 3PY -0.00278 0.00184 0.16038 0.39149 -0.28848 109 3PZ -0.03433 0.06683 -0.00114 0.00004 0.00023 110 4XX -0.00018 0.00555 0.06644 0.23100 -0.05096 111 4YY -0.00232 -0.00731 0.23023 0.13930 -0.11517 112 4ZZ 0.00382 0.00251 -0.57891 -0.41221 0.18492 113 4XY 0.00217 0.00049 0.00959 0.22179 0.50216 114 4XZ -0.10139 -0.05887 -0.00035 -0.00085 0.00360 115 4YZ 0.05956 -0.10298 0.00001 0.00020 -0.00049 116 12 H 1S 0.00238 0.00628 -0.28161 -0.18218 0.08170 117 2S -0.00171 -0.00224 0.09301 0.31954 -0.14329 118 3PX -0.00252 -0.00472 0.01048 -0.21232 -0.47663 119 3PY -0.00097 -0.00381 0.21019 0.03797 0.01208 120 3PZ 0.14341 -0.27928 0.00338 0.00159 -0.00123 96 97 98 99 100 V V V V V Eigenvalues -- 2.44111 2.47267 2.49634 2.49635 2.59838 1 1 B 1S -0.00001 -0.00002 0.01550 -0.00174 -0.00004 2 2S 0.00043 -0.00307 0.83356 -0.09366 -0.00253 3 2PX 0.14185 -0.00266 0.55450 0.10169 -0.00323 4 2PY -0.27646 -0.00157 0.23906 -0.34732 -0.00004 5 2PZ -0.00012 0.00002 -0.00035 -0.00011 -0.03235 6 3S 0.00085 -0.00826 1.66641 -0.18741 -0.00481 7 3PX 0.34400 -0.00520 0.85881 -0.40465 -0.00327 8 3PY -0.67112 -0.00777 0.52435 0.54280 -0.00221 9 3PZ -0.00023 -0.00002 -0.00008 0.00017 0.04983 10 4XX -0.07215 -0.00202 0.18796 0.33843 -0.00197 11 4YY 0.07232 0.00017 0.20088 -0.38223 0.00085 12 4ZZ -0.00021 0.00125 -0.29395 0.03306 0.00116 13 4XY 0.06000 0.00081 -0.10772 -0.28712 0.00090 14 4XZ -0.00020 0.23859 0.00026 -0.00005 -0.19156 15 4YZ 0.00009 -0.46582 -0.00346 -0.00131 -0.10030 16 2 H 1S -0.00003 0.00041 -0.07714 0.00866 0.00023 17 2S 0.00010 -0.00372 0.35638 -0.04005 -0.00215 18 3PX -0.23875 -0.00149 0.09563 0.24990 -0.00175 19 3PY 0.46644 0.00171 -0.02270 -0.50654 0.00061 20 3PZ -0.00006 0.00013 -0.00146 -0.00069 -0.22172 21 3 B 1S 0.00001 0.00002 -0.00927 -0.01255 0.00004 22 2S -0.00044 0.00307 -0.49811 -0.67475 0.00253 23 2PX -0.31040 -0.00032 -0.26919 0.23686 0.00126 24 2PY 0.01597 -0.00307 0.37412 0.47644 -0.00296 25 2PZ 0.00012 -0.00002 0.00032 0.00018 0.03459 26 3S -0.00084 0.00825 -0.99581 -1.34918 0.00489 27 3PX -0.75319 -0.00496 0.57034 -0.35723 -0.00061 28 3PY 0.03848 -0.00792 0.57147 0.83150 -0.00396 29 3PZ 0.00023 0.00002 -0.00007 0.00018 -0.05328 30 4XX -0.00914 0.00072 -0.12765 -0.24783 0.00019 31 4YY 0.00897 0.00113 -0.10470 -0.06705 0.00094 32 4ZZ 0.00021 -0.00125 0.17564 0.23797 -0.00114 33 4XY -0.10214 -0.00150 0.41268 -0.29295 -0.00171 34 4XZ 0.00016 -0.52270 -0.00309 -0.00158 -0.01332 35 4YZ -0.00014 0.02654 -0.00123 -0.00048 -0.23083 36 4 H 1S 0.00003 -0.00041 0.04610 0.06244 -0.00025 37 2S -0.00010 0.00371 -0.21294 -0.28853 0.00218 38 3PX 0.52329 0.00218 -0.45459 0.33998 0.00117 39 3PY -0.02644 -0.00066 0.06774 0.04341 -0.00133 40 3PZ 0.00006 -0.00013 0.00150 0.00060 0.23709 41 5 B 1S 0.00000 0.00000 -0.00625 0.01432 0.00000 42 2S -0.00002 0.00000 -0.33548 0.76865 -0.00010 43 2PX 0.16861 0.00525 0.02572 -0.54419 0.00122 44 2PY 0.26065 0.00812 -0.40676 0.18176 0.00164 45 2PZ 0.00000 0.00000 0.00030 -0.00070 -0.00225 46 3S -0.00002 0.00000 -0.67054 1.53660 -0.00017 47 3PX 0.40980 0.00030 0.67343 -0.63130 -0.00079 48 3PY 0.63352 0.00049 0.29768 0.72834 -0.00142 49 3PZ 0.00000 0.00000 0.00037 -0.00085 0.00346 50 4XX 0.08141 -0.00576 0.30274 0.30982 -0.00239 51 4YY -0.08142 0.00576 -0.45925 0.04879 0.00230 52 4ZZ 0.00001 0.00000 0.11826 -0.27101 0.00008 53 4XY 0.04229 -0.00299 0.15735 0.16048 -0.00119 54 4XZ 0.00011 0.28426 0.00192 0.00233 0.01092 55 4YZ 0.00017 0.43951 0.00417 0.00085 -0.01073 56 6 H 1S 0.00000 0.00000 0.03103 -0.07113 0.00001 57 2S -0.00003 0.00001 -0.14343 0.32887 -0.00007 58 3PX -0.28472 0.00231 -0.25742 -0.18129 0.00127 59 3PY -0.44025 0.00357 -0.45341 -0.15331 0.00182 60 3PZ 0.00000 -0.00001 0.00060 -0.00137 -0.01538 61 7 N 1S 0.00000 0.00000 0.02159 -0.04948 0.00000 62 2S 0.00001 0.00000 0.02695 -0.06170 0.00002 63 2PX 0.08074 0.00035 -0.04274 0.01624 0.00024 64 2PY 0.12484 0.00054 -0.03804 -0.03916 0.00037 65 2PZ 0.00000 0.00000 -0.00005 0.00012 0.00162 66 3S -0.00008 0.00002 -0.42515 0.97406 -0.00003 67 3PX -0.45277 -0.00493 0.14020 1.35470 -0.00151 68 3PY -0.69995 -0.00766 1.25669 -0.28826 -0.00210 69 3PZ 0.00000 0.00000 0.00011 -0.00024 0.00932 70 4XX -0.22089 -0.00256 0.33148 0.22962 -0.00128 71 4YY 0.22087 0.00257 -0.47972 0.11005 0.00123 72 4ZZ 0.00003 -0.00001 0.18997 -0.43531 0.00003 73 4XY -0.11470 -0.00132 0.07797 0.33498 -0.00062 74 4XZ 0.00005 -0.34491 -0.00216 -0.00166 -0.08787 75 4YZ 0.00008 -0.53328 -0.00391 -0.00123 -0.06905 76 8 H 1S 0.00000 0.00000 -0.12705 0.29113 -0.00002 77 2S -0.00002 0.00000 -0.06894 0.15798 -0.00004 78 3PX -0.13112 -0.00016 0.03142 0.02710 -0.00043 79 3PY -0.20273 -0.00024 0.05935 0.01724 -0.00062 80 3PZ 0.00000 0.00000 0.00040 -0.00093 -0.04422 81 9 N 1S -0.00003 0.00046 -0.05362 0.00604 0.00023 82 2S -0.00009 0.00122 -0.06701 0.00755 0.00056 83 2PX 0.06772 0.00000 -0.03062 0.03100 -0.00010 84 2PY -0.13233 0.00036 -0.02314 -0.05119 0.00016 85 2PZ 0.00000 -0.00002 0.00033 0.00001 0.02332 86 3S 0.00075 -0.01133 1.05594 -0.11916 -0.00548 87 3PX -0.38086 0.00802 -1.31188 -0.41778 0.00644 88 3PY 0.74265 0.00954 -0.51626 1.16341 0.00096 89 3PZ -0.00030 -0.00005 0.00016 0.00002 0.13441 90 4XX 0.19676 0.00011 0.07140 0.34597 -0.00217 91 4YY -0.19651 -0.00360 0.29685 -0.38745 -0.00058 92 4ZZ -0.00030 0.00410 -0.47189 0.05316 0.00307 93 4XY -0.16385 0.00161 -0.27652 -0.26341 0.00072 94 4XZ -0.00004 -0.28962 -0.00041 -0.00075 0.49219 95 4YZ 0.00015 0.56538 0.00467 0.00216 0.18702 96 10 H 1S 0.00009 -0.00210 0.31561 -0.03562 -0.00105 97 2S 0.00010 -0.00196 0.17127 -0.01938 -0.00142 98 3PX -0.11002 0.00111 -0.01654 -0.03156 0.00098 99 3PY 0.21489 -0.00257 0.00033 0.06525 0.00011 100 3PZ 0.00014 0.00022 -0.00327 -0.00027 -0.63788 101 11 N 1S 0.00003 -0.00046 0.03204 0.04342 -0.00024 102 2S 0.00006 -0.00122 0.04007 0.05428 -0.00058 103 2PX -0.14847 0.00033 -0.04935 0.03411 0.00017 104 2PY 0.00749 0.00015 -0.02011 -0.03237 0.00000 105 2PZ 0.00000 0.00002 -0.00024 -0.00023 -0.02494 106 3S -0.00060 0.01131 -0.63091 -0.85522 0.00575 107 3PX 0.83348 0.00542 0.94931 -0.78869 -0.00157 108 3PY -0.04265 0.01121 -0.88726 -1.09789 0.00647 109 3PZ 0.00030 0.00005 -0.00012 -0.00010 -0.14374 110 4XX 0.02423 0.00401 -0.22941 -0.38467 0.00136 111 4YY -0.02445 -0.00053 0.00939 0.08649 0.00153 112 4ZZ 0.00026 -0.00409 0.28193 0.38208 -0.00327 113 4XY 0.27859 0.00054 0.41897 -0.27113 -0.00104 114 4XZ 0.00016 0.63442 0.00469 0.00168 -0.01887 115 4YZ 0.00002 -0.03227 0.00120 0.00100 0.56130 116 12 H 1S -0.00008 0.00209 -0.18852 -0.25562 0.00107 117 2S -0.00007 0.00196 -0.10228 -0.13876 0.00148 118 3PX 0.24114 -0.00281 0.05790 -0.04408 -0.00026 119 3PY -0.01221 -0.00004 -0.01165 -0.00958 0.00104 120 3PZ -0.00014 -0.00023 0.00243 0.00223 0.68212 101 102 103 104 105 V V V V V Eigenvalues -- 2.59841 2.71133 2.71139 2.73533 2.90059 1 1 B 1S -0.00004 0.01461 0.02497 0.00002 0.05830 2 2S -0.00012 -0.36972 -0.63197 -0.00102 -0.35511 3 2PX -0.00017 0.10528 -0.35219 -0.00077 0.32819 4 2PY -0.00019 -0.51781 0.15407 -0.00013 -0.16276 5 2PZ -0.02129 -0.00015 0.00019 -0.04612 -0.00032 6 3S -0.00100 -0.64285 -1.09883 -0.00036 -0.32138 7 3PX -0.00103 -0.23995 -0.58046 0.00019 -0.23265 8 3PY 0.00013 -0.30590 -0.19010 -0.00023 -0.00937 9 3PZ 0.03277 0.00000 0.00025 0.05854 0.00008 10 4XX 0.00021 -0.07579 0.09956 -0.00043 0.56512 11 4YY -0.00045 -0.03623 -0.29107 0.00011 -0.08355 12 4ZZ -0.00013 0.19163 0.32756 0.00063 0.23326 13 4XY -0.00061 0.21142 0.17069 0.00090 -0.25292 14 4XZ -0.12785 -0.00019 0.00020 -0.25632 -0.00068 15 4YZ -0.06234 0.00040 -0.00034 -0.13126 0.00020 16 2 H 1S 0.00012 0.00109 0.00186 -0.00017 0.01558 17 2S -0.00040 -0.05520 -0.09439 0.00004 0.00062 18 3PX 0.00033 -0.14211 0.19370 -0.00065 0.22121 19 3PY -0.00063 0.39656 -0.17530 0.00042 -0.16623 20 3PZ -0.14581 0.00013 -0.00013 -0.24883 -0.00029 21 3 B 1S -0.00004 0.01433 -0.02514 0.00002 0.05940 22 2S 0.00017 -0.36262 0.63609 -0.00102 -0.36244 23 2PX 0.00025 0.51861 0.27911 -0.00019 0.28112 24 2PY -0.00011 0.11350 -0.25930 0.00075 -0.23627 25 2PZ -0.01741 -0.00015 -0.00018 -0.04612 -0.00032 26 3S -0.00044 -0.63047 1.10607 -0.00035 -0.32775 27 3PX -0.00062 0.18132 0.06270 0.00029 -0.08611 28 3PY 0.00043 0.33745 -0.61118 -0.00009 0.21993 29 3PZ 0.02678 0.00000 -0.00025 0.05854 0.00008 30 4XX 0.00008 -0.17609 0.33800 -0.00056 0.19348 31 4YY -0.00019 0.06621 -0.14519 0.00024 0.29664 32 4ZZ -0.00026 0.18794 -0.32970 0.00063 0.23792 33 4XY -0.00089 0.15799 0.05371 0.00083 -0.44530 34 4XZ 0.00290 -0.00045 -0.00039 0.01457 -0.00046 35 4YZ 0.11625 0.00000 0.00005 0.28761 0.00054 36 4 H 1S 0.00009 0.00107 -0.00188 -0.00017 0.01589 37 2S -0.00015 -0.05415 0.09496 0.00005 0.00082 38 3PX 0.00085 -0.42264 -0.23459 -0.00065 0.24075 39 3PY -0.00019 -0.03184 0.10515 0.00041 -0.13596 40 3PZ -0.11919 0.00013 0.00013 -0.24884 -0.00029 41 5 B 1S 0.00005 -0.02893 0.00016 -0.00002 -0.12802 42 2S 0.00172 0.73222 -0.00415 -0.00092 0.89253 43 2PX -0.00180 -0.23481 0.32144 0.00108 0.36013 44 2PY 0.00130 0.15581 0.49403 -0.00070 -0.23497 45 2PZ 0.03869 -0.00021 0.00000 -0.04617 0.00069 46 3S 0.00286 1.27324 -0.00725 -0.00058 0.76091 47 3PX -0.00161 -0.58639 0.10598 0.00105 -0.38237 48 3PY 0.00093 0.38054 0.15643 -0.00068 0.24798 49 3PZ -0.05954 -0.00075 0.00000 0.05857 -0.00050 50 4XX 0.00078 0.00039 0.13030 -0.00054 -0.51175 51 4YY 0.00075 0.22142 -0.13156 -0.00038 -0.45956 52 4ZZ -0.00125 -0.37953 0.00215 0.00088 -0.55953 53 4XY -0.00045 0.28608 0.06607 0.00020 0.07342 54 4XZ -0.21703 -0.00002 -0.00044 0.24187 -0.00043 55 4YZ 0.14015 0.00001 -0.00068 -0.15643 0.00028 56 6 H 1S -0.00018 -0.00215 0.00002 -0.00012 -0.03758 57 2S 0.00118 0.10933 -0.00067 -0.00092 -0.03631 58 3PX -0.00099 0.08858 -0.26342 0.00077 0.25147 59 3PY 0.00079 -0.06056 -0.40620 -0.00050 -0.16437 60 3PZ 0.26489 0.00030 0.00000 -0.24889 0.00062 61 7 N 1S 0.00001 -0.05480 0.00031 -0.00010 -0.02703 62 2S -0.00030 -0.59363 0.00334 -0.00003 0.19249 63 2PX -0.00005 -0.13780 -0.10231 -0.00004 -0.02937 64 2PY 0.00006 0.08786 -0.15988 0.00003 0.01780 65 2PZ -0.02786 0.00002 0.00000 0.01521 0.00005 66 3S 0.00045 2.22762 -0.01256 0.00182 0.42786 67 3PX 0.00170 0.54441 -0.29306 -0.00069 0.18114 68 3PY -0.00128 -0.35565 -0.44634 0.00045 -0.11642 69 3PZ -0.16060 -0.00021 0.00000 -0.08816 -0.00018 70 4XX 0.00049 0.05810 -0.13008 -0.00003 0.01890 71 4YY 0.00025 0.44065 0.12726 0.00039 0.04309 72 4ZZ -0.00047 -0.54596 0.00310 -0.00088 -0.10848 73 4XY -0.00053 0.48896 -0.07015 0.00054 0.02129 74 4XZ 0.52172 -0.00019 -0.00016 0.41897 0.00033 75 4YZ -0.34474 0.00012 -0.00025 -0.27099 -0.00021 76 8 H 1S 0.00037 -0.03129 0.00017 -0.00020 -0.01847 77 2S 0.00068 -0.02387 0.00014 -0.00061 -0.06351 78 3PX 0.00038 -0.15246 0.08393 -0.00016 -0.17615 79 3PY -0.00030 0.09965 0.12788 0.00010 0.11063 80 3PZ 0.76212 0.00006 0.00000 0.47893 0.00047 81 9 N 1S 0.00013 0.02766 0.04729 -0.00012 0.01967 82 2S 0.00019 0.29965 0.51245 0.00024 -0.08945 83 2PX 0.00024 -0.14811 -0.08190 0.00016 0.05866 84 2PY -0.00002 0.10826 -0.14966 0.00029 -0.16225 85 2PZ 0.01533 -0.00011 -0.00013 0.01521 -0.00017 86 3S -0.00252 -1.12447 -1.92262 0.00208 -0.34605 87 3PX 0.00117 0.08213 0.62229 -0.00107 0.05729 88 3PY 0.00227 0.55992 0.01570 -0.00046 0.14911 89 3PZ 0.08837 -0.00004 -0.00023 -0.08820 0.00006 90 4XX -0.00006 0.11080 -0.03904 0.00064 -0.48136 91 4YY -0.00121 -0.36256 -0.39142 0.00056 0.43093 92 4ZZ 0.00179 0.27558 0.47122 -0.00144 0.09428 93 4XY -0.00080 0.13686 0.42415 0.00017 0.43869 94 4XZ 0.26594 -0.00012 0.00018 -0.44419 -0.00031 95 4YZ 0.23544 0.00109 -0.00043 -0.22746 0.00072 96 10 H 1S -0.00028 0.01579 0.02707 0.00027 0.01629 97 2S -0.00056 0.01202 0.02063 -0.00022 0.05228 98 3PX 0.00065 -0.02161 -0.17514 0.00012 0.10426 99 3PY 0.00064 -0.15955 -0.00284 -0.00014 -0.47794 100 3PZ -0.41932 -0.00058 -0.00037 0.47901 -0.00026 101 11 N 1S 0.00010 0.02713 -0.04760 -0.00012 0.01995 102 2S 0.00012 0.29385 -0.51585 0.00024 -0.09110 103 2PX 0.00014 -0.16063 -0.10111 -0.00020 0.17106 104 2PY -0.00021 0.08914 -0.13709 -0.00026 0.01343 105 2PZ 0.01253 -0.00011 0.00013 0.01521 -0.00017 106 3S -0.00188 -1.10276 1.93530 0.00209 -0.35062 107 3PX -0.00178 -0.47964 -0.23545 -0.00002 -0.11198 108 3PY -0.00127 -0.29813 0.57748 0.00117 -0.11542 109 3PZ 0.07223 -0.00004 0.00023 -0.08820 0.00005 110 4XX -0.00034 -0.36476 0.61110 0.00047 -0.00782 111 4YY -0.00060 0.11785 -0.17780 0.00074 -0.04328 112 4ZZ 0.00143 0.27027 -0.47430 -0.00145 0.09547 113 4XY -0.00116 -0.11508 -0.12794 0.00008 0.68123 114 4XZ -0.10857 -0.00105 -0.00046 0.02527 -0.00079 115 4YZ -0.27604 -0.00034 -0.00001 0.49838 -0.00001 116 12 H 1S -0.00016 0.01546 -0.02724 0.00027 0.01649 117 2S -0.00040 0.01178 -0.02074 -0.00022 0.05295 118 3PX -0.00035 0.13742 0.06769 0.00018 0.47600 119 3PY -0.00074 0.08332 -0.16184 -0.00005 0.10304 120 3PZ -0.34271 -0.00058 0.00037 0.47900 -0.00026 106 107 108 109 110 V V V V V Eigenvalues -- 2.90066 2.90153 3.11316 3.14816 3.14819 1 1 B 1S 0.10813 0.06370 0.00002 0.00169 0.00279 2 2S -0.72192 -1.04182 -0.00037 -0.13615 -0.22514 3 2PX 0.25885 -0.03070 0.16882 0.21053 0.30791 4 2PY 0.32186 -0.03390 -0.32937 0.06442 0.18414 5 2PZ -0.00017 0.00021 -0.00022 0.00003 0.00001 6 3S -0.62741 -0.67094 -0.00042 -0.13957 -0.23061 7 3PX -0.31960 -0.16615 0.03436 0.13295 0.19178 8 3PY -0.22636 -0.07900 -0.06735 0.03800 0.11648 9 3PZ 0.00017 0.00005 0.00004 -0.00005 0.00000 10 4XX 0.26775 0.18280 0.45438 -0.25728 -0.46851 11 4YY 0.57717 -0.15319 -0.45447 -0.00028 0.04292 12 4ZZ 0.45919 0.52879 0.00019 0.07241 0.11967 13 4XY 0.19402 0.22644 -0.37844 -0.25233 -0.38094 14 4XZ -0.00030 0.00046 -0.00049 0.00014 -0.00007 15 4YZ 0.00005 -0.00021 0.00023 0.00001 -0.00005 16 2 H 1S 0.03087 0.03711 0.00021 0.23634 0.39055 17 2S 0.02066 0.20204 0.00017 0.25874 0.42723 18 3PX 0.15247 0.30155 0.13183 0.40857 0.69273 19 3PY 0.23786 0.13891 -0.25655 0.22850 0.34308 20 3PZ -0.00019 0.00010 -0.00016 0.00002 -0.00018 21 3 B 1S -0.10800 0.06290 -0.00002 0.00157 -0.00284 22 2S 0.72594 -1.03643 0.00033 -0.12645 0.23039 23 2PX 0.19007 0.01977 -0.36963 0.02937 0.04040 24 2PY 0.36539 0.04460 0.01891 -0.20306 0.36500 25 2PZ 0.00017 0.00021 0.00022 0.00003 -0.00001 26 3S 0.62907 -0.66617 0.00040 -0.12961 0.23613 27 3PX -0.07625 0.00335 -0.07552 0.02104 0.02671 28 3PY -0.38345 0.18100 0.00370 -0.12721 0.22838 29 3PZ -0.00017 0.00004 -0.00004 -0.00005 0.00000 30 4XX -0.39563 -0.24631 0.05636 0.11119 -0.20828 31 4YY -0.44453 0.26973 -0.05624 -0.35035 0.64420 32 4ZZ -0.46068 0.52537 -0.00017 0.06725 -0.12249 33 4XY -0.26696 0.00315 0.64369 -0.05504 0.03419 34 4XZ 0.00016 0.00038 0.00041 0.00005 -0.00001 35 4YZ -0.00025 -0.00033 -0.00035 -0.00013 -0.00008 36 4 H 1S -0.03097 0.03686 -0.00023 0.21948 -0.39986 37 2S -0.02215 0.20191 -0.00017 0.24029 -0.43766 38 3PX 0.15687 -0.00185 -0.28806 -0.03955 0.03044 39 3PY 0.23769 -0.33022 0.01505 -0.43299 0.79091 40 3PZ 0.00019 0.00010 0.00016 0.00003 0.00018 41 5 B 1S -0.00084 0.05250 0.00000 -0.00332 0.00008 42 2S 0.00806 -0.96686 -0.00001 0.26369 -0.00582 43 2PX 0.18612 0.06931 0.20121 0.35207 0.01668 44 2PY 0.28428 -0.04332 0.31107 -0.22658 0.04255 45 2PZ 0.00000 0.00031 0.00000 0.00043 -0.00001 46 3S 0.00607 -0.60615 0.00002 0.26981 -0.00590 47 3PX -0.06353 0.12066 0.04106 0.21991 0.01228 48 3PY -0.09306 -0.07855 0.06349 -0.14144 0.02915 49 3PZ 0.00000 0.00012 0.00000 0.00022 0.00000 50 4XX -0.41424 0.07322 -0.51111 0.44805 -0.03439 51 4YY 0.40957 -0.13095 0.51118 0.04899 0.02365 52 4ZZ -0.00459 0.48118 0.00001 -0.14015 0.00308 53 4XY -0.21228 -0.26681 -0.26547 -0.51387 -0.00160 54 4XZ -0.00057 -0.00066 -0.00050 0.00095 0.00005 55 4YZ -0.00089 0.00042 -0.00078 -0.00061 0.00012 56 6 H 1S -0.00032 0.03387 -0.00003 -0.45659 0.00995 57 2S -0.00095 0.19977 -0.00002 -0.49949 0.01076 58 3PX 0.15797 -0.25667 0.15670 0.75866 -0.02757 59 3PY 0.23933 0.16726 0.24219 -0.49120 -0.00640 60 3PZ 0.00000 -0.00010 0.00000 0.00103 -0.00002 61 7 N 1S 0.00014 -0.07467 -0.00001 0.04287 -0.00087 62 2S 0.00118 -0.05928 0.00001 -0.33310 0.00686 63 2PX 0.10724 -0.04678 -0.16088 0.26902 0.03688 64 2PY 0.16575 0.03114 -0.24871 -0.17201 0.06919 65 2PZ 0.00000 0.00007 0.00000 -0.00012 0.00000 66 3S -0.00372 1.58761 0.00007 -0.30875 0.00626 67 3PX -0.06647 0.13156 -0.08188 0.45328 -0.02999 68 3PY -0.10373 -0.08565 -0.12657 -0.29413 -0.02576 69 3PZ 0.00000 0.00011 0.00000 -0.00017 0.00000 70 4XX 0.62310 -0.02851 -0.55330 -0.08929 -0.11732 71 4YY -0.62364 0.26129 0.55330 0.09378 0.11729 72 4ZZ 0.00123 -0.47817 -0.00003 0.16448 -0.00331 73 4XY 0.32213 0.37917 -0.28730 0.22720 -0.06664 74 4XZ -0.00006 -0.00027 0.00014 0.00016 -0.00003 75 4YZ -0.00010 0.00017 0.00021 -0.00010 -0.00003 76 8 H 1S 0.00022 -0.08412 -0.00002 0.42706 -0.00884 77 2S 0.00060 -0.24481 -0.00003 0.45264 -0.00935 78 3PX 0.29618 -0.22254 -0.20259 0.54981 -0.07338 79 3PY 0.45806 0.14634 -0.31317 -0.35849 -0.08846 80 3PZ 0.00000 -0.00015 0.00000 -0.00024 0.00000 81 9 N 1S 0.02747 -0.07189 -0.00001 -0.02231 -0.03668 82 2S -0.16349 -0.07616 0.00022 0.17324 0.28499 83 2PX -0.07372 0.05135 -0.13479 0.17811 0.22480 84 2PY 0.07213 0.01561 0.26387 0.01621 0.16031 85 2PZ -0.00026 0.00029 -0.00002 0.00029 0.00040 86 3S -0.45704 1.54142 -0.00016 0.16049 0.26425 87 3PX 0.20181 -0.12467 -0.06814 0.23521 0.42048 88 3PY 0.03465 -0.05724 0.13430 0.15689 0.19295 89 3PZ 0.00003 0.00053 0.00002 0.00022 0.00047 90 4XX 0.26385 -0.12130 0.49234 0.15543 0.05118 91 4YY -0.33025 0.34737 -0.49235 -0.15790 -0.05503 92 4ZZ 0.11999 -0.46610 -0.00003 -0.08560 -0.14074 93 4XY -0.19257 -0.31060 -0.40943 0.03009 0.22007 94 4XZ 0.00049 0.00076 0.00033 0.00066 0.00115 95 4YZ -0.00050 0.00016 -0.00025 0.00012 0.00070 96 10 H 1S 0.02049 -0.08199 -0.00029 -0.22194 -0.36537 97 2S 0.06817 -0.23790 -0.00033 -0.23526 -0.38720 98 3PX -0.29642 0.23126 -0.16960 0.25910 0.52693 99 3PY 0.15201 0.08897 0.33225 0.24244 0.20294 100 3PZ -0.00047 -0.00014 -0.00012 0.00036 0.00038 101 11 N 1S -0.02674 -0.07209 0.00000 -0.02073 0.03770 102 2S 0.16311 -0.07500 -0.00015 0.16090 -0.29264 103 2PX 0.09771 0.00753 0.29593 0.06050 0.05149 104 2PY -0.03714 -0.05352 -0.01475 -0.15738 0.27812 105 2PZ 0.00026 0.00030 0.00002 0.00027 -0.00042 106 3S 0.44217 1.54489 0.00026 0.14908 -0.27144 107 3PX -0.05230 0.00065 0.15040 -0.04644 0.00555 108 3PY 0.19612 0.13871 -0.00715 -0.25887 0.47479 109 3PZ -0.00004 0.00053 -0.00002 0.00020 -0.00048 110 4XX 0.10200 0.47057 0.06141 -0.11691 0.18518 111 4YY -0.03777 -0.24397 -0.06142 0.11460 -0.18109 112 4ZZ -0.11559 -0.46699 -0.00003 -0.07952 0.14465 113 4XY 0.39134 -0.00084 0.69696 -0.11959 -0.09517 114 4XZ -0.00066 0.00016 -0.00037 0.00017 0.00016 115 4YZ 0.00024 -0.00076 0.00019 -0.00060 0.00137 116 12 H 1S -0.01973 -0.08214 0.00023 -0.20614 0.37505 117 2S -0.06588 -0.23838 0.00025 -0.21853 0.39748 118 3PX 0.26494 0.01562 0.37256 -0.11609 -0.02607 119 3PY -0.20515 -0.24894 -0.01851 -0.31136 0.57845 120 3PZ 0.00046 -0.00013 0.00012 0.00034 -0.00040 111 112 113 114 115 V V V V V Eigenvalues -- 3.15234 3.44237 3.44245 3.56558 3.62933 1 1 B 1S 0.01552 0.13026 0.07905 0.22265 0.05976 2 2S -0.26815 -0.93764 -0.56892 -1.46745 -0.46275 3 2PX 0.20349 0.27707 0.01745 0.33855 -0.00896 4 2PY 0.10411 -0.02296 0.28035 0.17327 0.00568 5 2PZ -0.00007 -0.00004 0.00010 -0.00019 0.00002 6 3S -0.16622 0.06207 0.03762 -0.10740 0.10914 7 3PX -0.04126 0.20954 0.25799 0.51985 0.05176 8 3PY -0.02112 0.25033 -0.10384 0.26613 -0.01205 9 3PZ 0.00008 -0.00013 -0.00015 -0.00001 -0.00012 10 4XX -0.27443 0.27041 -0.01589 0.83959 0.25415 11 4YY 0.10523 0.60043 0.54426 1.34425 0.34590 12 4ZZ 0.12328 0.55604 0.33741 0.81109 0.22107 13 4XY -0.30422 -0.45870 -0.12864 -0.40428 0.06601 14 4XZ -0.00022 0.00022 0.00013 -0.00012 0.00009 15 4YZ -0.00006 0.00023 -0.00014 0.00028 0.00001 16 2 H 1S 0.27657 0.20919 0.12696 0.08291 -0.06396 17 2S 0.15444 0.29504 0.17899 0.46153 -0.00178 18 3PX 0.47272 0.33112 0.18006 0.14009 -0.07361 19 3PY 0.24202 0.14668 0.12979 0.07173 -0.00139 20 3PZ -0.00023 0.00014 -0.00002 0.00003 0.00007 21 3 B 1S 0.01552 -0.13358 0.07330 0.22261 0.27403 22 2S -0.26850 0.96154 -0.52751 -1.46710 -2.12228 23 2PX -0.01161 -0.12362 -0.25415 -0.01918 -0.00466 24 2PY -0.22882 0.24874 -0.12019 -0.37983 0.02510 25 2PZ -0.00007 0.00003 0.00010 -0.00019 -0.00002 26 3S -0.16652 -0.06364 0.03490 -0.10757 0.50053 27 3PX 0.00228 0.13350 0.20654 -0.02946 0.01279 28 3PY 0.04593 0.30189 -0.17976 -0.58314 -0.18669 29 3PZ 0.00008 0.00014 -0.00014 -0.00001 -0.00020 30 4XX 0.23879 -0.86453 0.49618 1.52106 1.29113 31 4YY -0.40861 -0.02847 -0.00626 0.66232 1.46044 32 4ZZ 0.12345 -0.57021 0.31285 0.81094 1.01384 33 4XY -0.03783 0.15485 0.16348 -0.05027 0.06302 34 4XZ -0.00004 0.00011 0.00019 -0.00030 -0.00002 35 4YZ 0.00023 0.00029 -0.00005 0.00000 0.00000 36 4 H 1S 0.27715 -0.21453 0.11773 0.08296 -0.29332 37 2S 0.15509 -0.30256 0.16598 0.46148 -0.00842 38 3PX -0.02692 -0.00010 -0.04456 -0.00796 -0.00557 39 3PY -0.53154 0.37129 -0.20147 -0.15723 0.30411 40 3PZ -0.00023 -0.00014 -0.00003 0.00003 0.00007 41 5 B 1S 0.01557 0.00331 -0.15235 0.22269 -0.33369 42 2S -0.26833 -0.02382 1.09671 -1.46768 2.58447 43 2PX -0.19176 -0.15847 0.22843 -0.31934 -0.02370 44 2PY 0.12402 -0.23394 -0.15507 0.20651 0.01920 45 2PZ -0.00037 0.00000 0.00018 -0.00051 -0.00007 46 3S -0.16603 0.00159 -0.07236 -0.10737 -0.60957 47 3PX 0.03913 0.12694 0.29791 -0.49040 0.18324 48 3PY -0.02534 0.21040 -0.18630 0.31719 -0.13290 49 3PZ 0.00010 -0.00001 0.00054 -0.00049 0.00046 50 4XX -0.21723 0.17939 -0.30470 0.91509 -1.74298 51 4YY 0.04890 -0.15729 -0.71386 1.26907 -1.60773 52 4ZZ 0.12336 0.01413 -0.65036 0.81122 -1.23461 53 4XY 0.34159 0.10092 -0.51367 0.45452 0.10344 54 4XZ -0.00021 0.00024 0.00089 -0.00015 -0.00063 55 4YZ 0.00013 0.00042 -0.00056 0.00010 0.00041 56 6 H 1S 0.27620 0.00534 -0.24457 0.08289 0.35728 57 2S 0.15407 0.00753 -0.34490 0.46152 0.01043 58 3PX -0.44537 -0.02896 0.35449 -0.13213 -0.30418 59 3PY 0.28809 -0.02781 -0.23028 0.08544 0.21030 60 3PZ -0.00084 -0.00001 0.00032 -0.00017 -0.00042 61 7 N 1S 0.06404 0.00143 -0.06557 -0.01436 0.11960 62 2S -0.34770 -0.00412 0.18976 0.22101 -0.14509 63 2PX 0.21942 0.05093 -0.39379 -0.19407 0.07312 64 2PY -0.14201 0.05988 0.25671 0.12553 -0.10801 65 2PZ -0.00010 0.00000 0.00014 0.00005 -0.00010 66 3S -0.40974 -0.01357 0.62244 -0.65443 -1.31252 67 3PX 0.38935 0.19962 -0.66026 -0.54420 -0.32669 68 3PY -0.25181 0.27692 0.43589 0.35206 -0.08213 69 3PZ -0.00011 -0.00001 0.00039 -0.00009 0.00011 70 4XX -0.00960 -0.23654 0.24939 0.02734 0.03387 71 4YY 0.10844 0.23793 -0.31418 -0.45296 0.20112 72 4ZZ 0.25993 0.00737 -0.33812 -0.02534 0.52385 73 4XY 0.15170 -0.10390 -0.73908 -0.61662 0.13050 74 4XZ 0.00047 0.00013 -0.00030 -0.00019 0.00008 75 4YZ -0.00030 0.00019 0.00020 0.00012 -0.00006 76 8 H 1S 0.36313 0.01747 -0.80139 -0.34123 0.21726 77 2S 0.40324 0.00970 -0.44511 -0.12118 0.16885 78 3PX 0.47164 -0.14479 -0.69380 -0.22197 0.28471 79 3PY -0.30497 -0.25687 0.44109 0.14354 -0.10028 80 3PZ 0.00002 -0.00001 0.00033 0.00019 -0.00017 81 9 N 1S 0.06400 0.05606 0.03406 -0.01435 -0.02138 82 2S -0.34742 -0.16228 -0.09849 0.22099 0.02602 83 2PX -0.23231 -0.37627 -0.18674 0.20572 0.08503 84 2PY -0.11900 -0.14715 -0.17053 0.10536 -0.11888 85 2PZ -0.00043 -0.00039 -0.00020 -0.00002 0.00005 86 3S -0.40925 -0.53210 -0.32338 -0.65460 0.23452 87 3PX -0.41231 -0.68289 -0.23255 0.57695 0.28187 88 3PY -0.21096 -0.15077 -0.44663 0.29543 -0.64070 89 3PZ -0.00047 -0.00065 -0.00033 -0.00020 0.00010 90 4XX -0.03437 -0.42846 -0.01960 0.12956 -0.07540 91 4YY 0.13325 0.48377 0.05331 -0.55517 0.03335 92 4ZZ 0.25974 0.28906 0.17558 -0.02528 -0.09367 93 4XY -0.13488 -0.47157 -0.48610 0.54850 0.08042 94 4XZ -0.00138 -0.00142 -0.00071 0.00044 0.00034 95 4YZ -0.00068 -0.00033 -0.00098 0.00042 -0.00033 96 10 H 1S 0.36265 0.68528 0.41590 -0.34122 -0.03889 97 2S 0.40279 0.38065 0.23104 -0.12117 -0.03017 98 3PX -0.49938 -0.55621 -0.49444 0.23526 -0.04423 99 3PY -0.25549 -0.45634 0.02953 0.12049 0.20174 100 3PZ -0.00026 -0.00122 -0.00066 0.00086 0.00002 101 11 N 1S 0.06394 -0.05749 0.03158 -0.01434 -0.09817 102 2S -0.34699 0.16644 -0.09133 0.22100 0.11916 103 2PX 0.01321 0.01667 0.07973 -0.01171 0.08850 104 2PY 0.26026 -0.41359 0.22245 -0.23081 -0.10321 105 2PZ -0.00044 0.00040 -0.00018 -0.00002 0.00023 106 3S -0.40884 0.54567 -0.29986 -0.65479 1.07709 107 3PX 0.02330 0.12888 0.31787 -0.03273 0.46133 108 3PY 0.46187 -0.70124 0.36510 -0.64742 0.16537 109 3PZ -0.00047 0.00067 -0.00031 -0.00020 0.00036 110 4XX 0.19219 -0.65076 0.32795 -0.79537 -0.20324 111 4YY -0.09329 0.59401 -0.29669 0.36971 0.01032 112 4ZZ 0.25953 -0.29645 0.16281 -0.02523 -0.42998 113 4XY -0.01685 -0.06835 -0.29434 0.06820 0.07630 114 4XZ 0.00006 0.00025 0.00062 -0.00021 0.00029 115 4YZ 0.00154 -0.00148 0.00099 -0.00058 -0.00037 116 12 H 1S 0.36209 -0.70275 0.38566 -0.34118 -0.17840 117 2S 0.40221 -0.39036 0.21425 -0.12115 -0.13858 118 3PX 0.02829 -0.17789 -0.23770 -0.01342 -0.14132 119 3PY 0.55937 -0.71290 0.40817 -0.26393 -0.23417 120 3PZ -0.00027 0.00126 -0.00061 0.00086 0.00033 116 117 118 119 120 V V V V V Eigenvalues -- 3.62934 4.02051 4.16624 4.16624 4.31357 1 1 B 1S -0.35086 -0.19171 0.02686 -0.06062 0.02319 2 2S 2.71740 1.28652 -0.19477 0.43953 -0.59789 3 2PX 0.02766 0.10232 0.08838 -0.04744 0.08396 4 2PY 0.01591 0.05239 -0.09357 -0.08583 0.04303 5 2PZ 0.00005 -0.00002 -0.00010 0.00000 -0.00012 6 3S -0.64096 -0.57819 -0.36613 0.82592 -0.54295 7 3PX -0.20903 -0.50845 -0.62223 0.65597 -0.34167 8 3PY -0.11358 -0.26038 0.36457 0.63862 -0.17495 9 3PZ 0.00018 0.00022 0.00031 0.00009 0.00031 10 4XX -1.83847 -1.23240 0.37752 -0.29513 0.53631 11 4YY -1.68458 -0.64279 0.00140 -0.56013 0.46780 12 4ZZ -1.29811 -0.63581 0.10997 -0.24816 0.14159 13 4XY -0.09962 -0.47229 -0.20092 -0.01041 0.05499 14 4XZ 0.00012 0.00016 -0.00027 0.00003 -0.00028 15 4YZ -0.00001 0.00019 0.00010 0.00002 0.00000 16 2 H 1S 0.37562 0.43354 -0.01040 0.02362 -0.10171 17 2S 0.01087 -0.17179 -0.16783 0.37877 -0.14983 18 3PX 0.34339 0.40372 0.02988 0.08663 -0.13271 19 3PY 0.18195 0.20670 -0.12525 -0.01797 -0.06792 20 3PZ -0.00003 0.00000 -0.00009 -0.00002 -0.00010 21 3 B 1S 0.22716 -0.19170 -0.06597 0.00706 0.02317 22 2S -1.75940 1.28643 0.47829 -0.05119 -0.59780 23 2PX 0.00816 -0.00580 0.01880 0.13375 -0.00480 24 2PY 0.02022 -0.11482 0.08763 -0.01621 -0.09422 25 2PZ -0.00005 -0.00002 0.00003 -0.00010 -0.00012 26 3S 0.41494 -0.57822 0.89831 -0.09589 -0.54276 27 3PX -0.03453 0.02885 -0.11857 -0.65542 0.01946 28 3PY -0.15242 0.57054 -0.94671 0.13476 0.38316 29 3PZ -0.00006 0.00022 -0.00001 0.00032 0.00031 30 4XX 1.06092 -0.43587 -0.54417 0.02998 0.44363 31 4YY 1.22009 -1.43914 -0.38642 0.06952 0.56033 32 4ZZ 0.84047 -0.63577 -0.27001 0.02888 0.14153 33 4XY -0.05466 -0.05874 -0.02507 -0.31872 0.00690 34 4XZ -0.00006 -0.00011 0.00006 -0.00020 -0.00011 35 4YZ 0.00014 -0.00022 -0.00010 0.00018 0.00025 36 4 H 1S -0.24317 0.43353 0.02574 -0.00275 -0.10169 37 2S -0.00703 -0.17180 0.41191 -0.04392 -0.14975 38 3PX 0.03789 -0.02291 0.01073 0.13631 0.00750 39 3PY 0.24996 -0.45297 -0.07566 0.00112 0.14887 40 3PZ -0.00002 0.00000 0.00001 -0.00009 -0.00010 41 5 B 1S 0.12371 -0.19173 0.03904 0.05359 0.02316 42 2S -0.95813 1.28664 -0.28305 -0.38854 -0.59760 43 2PX 0.01417 -0.09649 -0.10339 -0.01712 -0.07926 44 2PY 0.00126 0.06243 -0.06331 0.10599 0.05127 45 2PZ 0.00002 -0.00028 -0.00009 -0.00013 -0.00019 46 3S 0.22594 -0.57832 -0.53237 -0.73013 -0.54292 47 3PX -0.08807 0.47966 0.76545 0.43656 0.32230 48 3PY 0.01815 -0.31031 0.14507 -0.74903 -0.20839 49 3PZ -0.00017 0.00067 0.00041 0.00057 0.00069 50 4XX 0.57643 -1.14453 0.46199 0.20314 0.52604 51 4YY 0.66579 -0.73085 0.08892 0.55303 0.47783 52 4ZZ 0.45771 -0.63586 0.15984 0.21936 0.14144 53 4XY -0.07453 0.53101 0.15415 -0.01237 -0.06183 54 4XZ 0.00023 -0.00082 0.00040 0.00002 0.00054 55 4YZ -0.00015 0.00053 0.00030 -0.00042 -0.00035 56 6 H 1S -0.13243 0.43358 -0.01518 -0.02091 -0.10172 57 2S -0.00385 -0.17179 -0.24415 -0.33479 -0.14981 58 3PX 0.13173 -0.38088 -0.02280 0.09499 0.12519 59 3PY -0.04860 0.24635 -0.11698 0.03460 -0.08098 60 3PZ 0.00016 -0.00051 0.00006 0.00009 0.00008 61 7 N 1S -0.04434 -0.16793 0.24381 0.33441 -0.23297 62 2S 0.05381 0.10095 -0.28969 -0.39728 0.45160 63 2PX -0.11207 -0.08926 -0.06160 -0.05500 0.15509 64 2PY -0.09131 0.05773 0.00908 0.05799 -0.10031 65 2PZ 0.00004 0.00001 0.00008 0.00010 -0.00006 66 3S 0.48651 2.07694 -2.04722 -2.80827 1.60286 67 3PX -0.28949 0.42473 -0.19088 -0.51523 0.29606 68 3PY -0.60430 -0.27476 0.38792 0.14040 -0.19147 69 3PZ -0.00004 -0.00006 -0.00003 -0.00004 -0.00021 70 4XX -0.09631 -0.19422 0.96115 1.30848 -1.20588 71 4YY 0.00913 -0.47249 0.85108 1.17708 -0.93469 72 4ZZ -0.19420 -0.59834 0.72629 0.99623 -0.54753 73 4XY -0.09191 -0.35729 -0.12698 -0.17916 0.34820 74 4XZ -0.00004 -0.00012 -0.00005 -0.00010 0.00034 75 4YZ 0.00000 0.00008 0.00006 0.00005 -0.00022 76 8 H 1S -0.08056 -0.20238 -0.30190 -0.41400 0.59209 77 2S -0.06260 -0.15150 -0.01921 -0.02635 -0.05673 78 3PX 0.01178 -0.21228 -0.29139 -0.36887 0.45800 79 3PY 0.21860 0.13730 0.15637 0.26197 -0.29622 80 3PZ 0.00006 0.00011 0.00016 0.00022 -0.00017 81 9 N 1S 0.12573 -0.16795 0.16771 -0.37838 -0.23291 82 2S -0.15254 0.10095 -0.19928 0.44957 0.45157 83 2PX -0.10117 0.09464 0.04801 -0.07234 -0.16442 84 2PY -0.07943 0.04846 -0.00829 -0.05159 -0.08418 85 2PZ -0.00030 0.00014 0.00029 -0.00060 -0.00051 86 3S -1.37970 2.07709 -1.40814 3.17722 1.60236 87 3PX 0.26908 -0.45028 0.11258 -0.56319 -0.31379 88 3PY 0.00410 -0.23056 0.33989 -0.16321 -0.16068 89 3PZ -0.00044 0.00041 -0.00029 0.00021 -0.00025 90 4XX 0.02739 -0.13505 0.67732 -1.51552 -1.26333 91 4YY 0.21966 -0.53176 0.56928 -1.29692 -0.87683 92 4ZZ 0.55072 -0.59841 0.49961 -1.12717 -0.54735 93 4XY -0.12562 0.31784 0.07529 -0.18035 -0.30979 94 4XZ -0.00030 0.00015 0.00012 -0.00078 -0.00083 95 4YZ -0.00021 0.00018 0.00035 -0.00032 -0.00040 96 10 H 1S 0.22845 -0.20239 -0.20765 0.46847 0.59205 97 2S 0.17752 -0.15153 -0.01320 0.02982 -0.05674 98 3PX -0.29020 0.22503 0.21569 -0.44913 -0.48546 99 3PY -0.11037 0.11524 0.07618 -0.24510 -0.24855 100 3PZ -0.00048 0.00045 0.00044 -0.00082 -0.00102 101 11 N 1S -0.08142 -0.16788 -0.41154 0.04392 -0.23297 102 2S 0.09875 0.10086 0.48891 -0.05216 0.45161 103 2PX -0.11687 -0.00537 0.00821 0.03126 0.00934 104 2PY -0.07595 -0.10620 0.09527 -0.01177 0.18449 105 2PZ 0.00020 0.00015 -0.00066 0.00009 -0.00051 106 3S 0.89346 2.07662 3.45592 -0.36888 1.60289 107 3PX -0.53709 0.02555 0.00252 -0.27631 0.01786 108 3PY 0.18358 0.50518 0.62692 -0.05295 0.35221 109 3PZ 0.00027 0.00041 0.00029 -0.00021 -0.00025 110 4XX -0.17975 -0.67073 -1.32329 0.14060 -0.74129 111 4YY 0.01973 0.00440 -1.73549 0.18579 -1.39927 112 4ZZ -0.35662 -0.59821 -1.22601 0.13087 -0.54752 113 4XY -0.06516 0.03957 -0.02505 -0.00461 -0.03863 114 4XZ -0.00034 -0.00011 0.00006 -0.00026 0.00002 115 4YZ -0.00016 -0.00021 0.00088 0.00002 0.00092 116 12 H 1S -0.14796 -0.20246 0.50944 -0.05433 0.59213 117 2S -0.11499 -0.15153 0.03243 -0.00344 -0.05673 118 3PX 0.14567 -0.01280 0.03163 0.03011 0.02758 119 3PY -0.20745 -0.25258 0.55531 -0.06091 0.54477 120 3PZ 0.00035 0.00045 -0.00091 0.00017 -0.00103 Density Matrix: 1 2 3 4 5 1 1 B 1S 2.04689 2 2S -0.01024 0.20678 3 2PX 0.01034 -0.00137 0.31687 4 2PY 0.00530 -0.00070 0.00888 0.30405 5 2PZ -0.00001 0.00000 -0.00005 0.00001 0.10989 6 3S -0.08815 0.10875 -0.04148 -0.02126 0.00004 7 3PX 0.02933 -0.04487 0.04483 -0.00760 0.00001 8 3PY 0.01502 -0.02298 -0.00760 0.05578 0.00001 9 3PZ -0.00003 0.00003 0.00001 -0.00002 0.06059 10 4XX -0.02058 0.00318 0.00291 -0.02331 0.00000 11 4YY -0.02052 0.00488 0.00052 0.02506 0.00000 12 4ZZ -0.01325 -0.01272 -0.00476 -0.00243 0.00000 13 4XY -0.00005 -0.00136 -0.02258 0.00908 0.00001 14 4XZ 0.00000 -0.00001 -0.00001 0.00001 0.00727 15 4YZ 0.00000 0.00000 0.00001 -0.00001 0.00372 16 2 H 1S -0.07013 0.10329 -0.19813 -0.10143 0.00005 17 2S -0.04157 0.06311 -0.23634 -0.12098 0.00007 18 3PX -0.00336 0.00562 -0.00572 -0.00417 0.00000 19 3PY -0.00172 0.00288 -0.00417 0.00029 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00194 21 3 B 1S -0.00307 0.00814 0.00275 0.01594 0.00001 22 2S 0.00814 -0.01729 -0.00557 -0.03551 -0.00001 23 2PX -0.01341 0.03010 0.00873 0.05267 -0.00003 24 2PY -0.00905 0.01965 -0.00301 0.03106 0.00001 25 2PZ 0.00001 -0.00001 -0.00002 0.00002 0.02058 26 3S 0.00064 0.00243 -0.01424 -0.02350 0.00001 27 3PX -0.00270 0.00724 0.00255 0.04028 0.00000 28 3PY -0.00269 -0.01156 0.00114 -0.02735 0.00000 29 3PZ 0.00000 -0.00001 -0.00001 0.00000 0.00933 30 4XX 0.00233 -0.00465 -0.00035 -0.00799 0.00000 31 4YY -0.00209 0.00593 0.00247 0.01284 0.00000 32 4ZZ -0.00038 0.00113 -0.00047 0.00153 0.00000 33 4XY -0.00078 0.00195 0.00336 0.00630 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00890 35 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00293 36 4 H 1S -0.00667 0.01333 -0.00111 0.02679 0.00000 37 2S -0.00990 0.02984 0.00347 0.07242 0.00000 38 3PX -0.00015 0.00011 0.00030 -0.00013 0.00000 39 3PY 0.00000 0.00027 0.00051 0.00056 0.00000 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00026 41 5 B 1S -0.00307 0.00814 0.01454 -0.00709 -0.00001 42 2S 0.00814 -0.01728 -0.03206 0.01625 0.00003 43 2PX -0.01518 0.03354 0.04698 -0.03058 -0.00011 44 2PY -0.00559 0.01293 0.02509 -0.00719 -0.00003 45 2PZ -0.00003 0.00004 0.00011 -0.00007 0.02057 46 3S 0.00064 0.00243 -0.02740 0.00218 0.00005 47 3PX -0.00376 -0.00515 0.00254 0.00116 -0.00001 48 3PY -0.00061 0.01262 0.04029 -0.02732 -0.00003 49 3PZ -0.00001 0.00000 0.00002 -0.00001 0.00933 50 4XX -0.00123 0.00392 0.01133 -0.00291 0.00001 51 4YY 0.00146 -0.00264 -0.00616 0.00179 0.00000 52 4ZZ -0.00038 0.00113 0.00097 -0.00128 -0.00001 53 4XY 0.00217 -0.00518 -0.00792 0.00511 0.00001 54 4XZ 0.00000 0.00000 -0.00001 0.00000 -0.00758 55 4YZ 0.00000 -0.00001 -0.00001 0.00001 -0.00551 56 6 H 1S -0.00667 0.01333 0.02108 -0.01656 -0.00003 57 2S -0.00990 0.02983 0.06077 -0.03953 -0.00007 58 3PX -0.00009 0.00028 0.00064 0.00026 0.00000 59 3PY -0.00012 -0.00007 -0.00038 0.00021 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00026 61 7 N 1S 0.01774 -0.02449 -0.00674 -0.06238 0.00000 62 2S -0.03363 0.04709 0.01446 0.13429 -0.00001 63 2PX 0.00732 -0.01705 0.01843 -0.03615 0.00004 64 2PY 0.08823 -0.15696 -0.02154 -0.30899 -0.00002 65 2PZ -0.00001 0.00001 0.00006 -0.00004 0.16655 66 3S -0.04314 0.04676 0.03276 0.13363 -0.00004 67 3PX -0.00245 -0.00355 -0.00525 -0.01174 0.00003 68 3PY 0.04939 -0.07382 -0.01206 -0.12108 -0.00001 69 3PZ 0.00000 0.00001 0.00006 -0.00002 0.12035 70 4XX 0.00164 -0.00370 -0.00181 -0.00586 0.00000 71 4YY -0.00197 0.00425 0.00101 -0.00042 0.00000 72 4ZZ 0.00196 -0.00153 -0.00073 -0.00203 0.00000 73 4XY -0.00150 0.00238 -0.00816 0.00214 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00016 75 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00279 76 8 H 1S 0.01391 -0.02702 0.00245 -0.04135 0.00000 77 2S 0.01362 -0.02177 0.00449 -0.05300 0.00000 78 3PX 0.00080 -0.00197 -0.00049 -0.00269 0.00000 79 3PY 0.00131 -0.00371 0.00157 -0.00897 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00523 81 9 N 1S -0.00266 0.00622 0.00584 0.00299 -0.00002 82 2S 0.00632 -0.01021 -0.01124 -0.00575 0.00004 83 2PX -0.00650 0.01026 0.00803 0.01583 0.00005 84 2PY -0.00333 0.00525 0.01583 -0.01479 0.00001 85 2PZ 0.00003 -0.00004 -0.00007 0.00002 -0.07078 86 3S 0.00986 -0.04041 -0.03872 -0.01982 0.00009 87 3PX -0.00286 0.01118 -0.00098 0.01872 0.00007 88 3PY -0.00146 0.00572 0.01871 -0.02796 0.00002 89 3PZ 0.00003 -0.00004 -0.00008 0.00002 -0.06696 90 4XX 0.00053 0.00035 0.00139 -0.00101 0.00000 91 4YY -0.00005 0.00171 0.00113 0.00231 0.00000 92 4ZZ 0.00018 0.00098 0.00001 0.00001 -0.00001 93 4XY 0.00047 -0.00109 -0.00149 0.00067 0.00000 94 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00142 95 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00072 96 10 H 1S -0.00222 0.00162 0.00385 0.00197 -0.00002 97 2S -0.00217 0.00190 0.00391 0.00200 -0.00004 98 3PX 0.00018 -0.00013 -0.00021 -0.00015 0.00000 99 3PY 0.00009 -0.00006 -0.00015 0.00001 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00239 101 11 N 1S 0.01774 -0.02449 -0.05454 0.03100 0.00006 102 2S -0.03363 0.04709 0.11740 -0.06679 -0.00013 103 2PX 0.07586 -0.13729 -0.22441 0.15349 0.00013 104 2PY -0.04566 0.07796 0.13891 -0.06617 0.00002 105 2PZ -0.00004 0.00003 0.00014 -0.00005 0.16654 106 3S -0.04313 0.04674 0.12755 -0.05155 -0.00021 107 3PX 0.03864 -0.06195 -0.09277 0.05101 0.00003 108 3PY -0.03086 0.04028 0.05133 -0.03358 0.00006 109 3PZ -0.00004 0.00003 0.00012 -0.00004 0.12034 110 4XX -0.00197 0.00349 -0.00432 -0.00510 -0.00001 111 4YY 0.00163 -0.00293 -0.00124 0.00812 0.00000 112 4ZZ 0.00196 -0.00153 -0.00207 0.00059 0.00002 113 4XY 0.00150 -0.00361 -0.00428 -0.00200 0.00000 114 4XZ 0.00001 -0.00001 -0.00001 0.00001 -0.00217 115 4YZ -0.00001 0.00001 0.00001 -0.00001 0.00176 116 12 H 1S 0.01391 -0.02702 -0.03211 0.02616 0.00007 117 2S 0.01363 -0.02178 -0.04038 0.03463 0.00004 118 3PX 0.00153 -0.00416 -0.00660 0.00597 0.00000 119 3PY -0.00012 0.00057 0.00171 -0.00286 0.00001 120 3PZ 0.00000 0.00000 0.00001 0.00000 0.00523 6 7 8 9 10 6 3S 0.07625 7 3PX -0.02641 0.02324 8 3PY -0.01353 0.00199 0.02037 9 3PZ 0.00004 0.00001 0.00000 0.03347 10 4XX 0.00414 0.00121 -0.00238 0.00001 0.00342 11 4YY -0.00009 -0.00236 0.00179 0.00000 -0.00255 12 4ZZ -0.00488 0.00201 0.00103 0.00000 0.00003 13 4XY 0.00338 -0.00010 0.00244 0.00000 -0.00051 14 4XZ 0.00000 0.00000 0.00000 0.00396 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00202 0.00000 16 2 H 1S 0.08995 -0.04333 -0.02218 0.00003 0.00964 17 2S 0.07575 -0.03209 -0.01643 0.00003 0.01272 18 3PX 0.00391 -0.00208 -0.00124 0.00000 0.00034 19 3PY 0.00200 -0.00124 -0.00028 0.00000 -0.00006 20 3PZ 0.00000 0.00000 0.00000 0.00107 0.00000 21 3 B 1S 0.00064 0.00135 0.00357 0.00000 -0.00084 22 2S 0.00243 0.01351 -0.00186 -0.00001 0.00288 23 2PX 0.01559 -0.03782 0.02212 -0.00001 -0.00487 24 2PY 0.02263 -0.01700 0.01302 0.00001 -0.00199 25 2PZ 0.00001 0.00000 0.00000 0.00931 0.00000 26 3S 0.01412 0.00148 -0.00013 0.00000 0.00207 27 3PX 0.00072 -0.00739 0.01063 0.00000 -0.00297 28 3PY -0.00130 0.00409 -0.00077 0.00000 0.00241 29 3PZ 0.00000 0.00000 0.00000 0.00404 0.00000 30 4XX -0.00365 0.00218 -0.00179 0.00000 0.00039 31 4YY 0.00340 -0.00177 0.00195 0.00000 -0.00067 32 4ZZ 0.00050 -0.00115 0.00025 0.00000 -0.00015 33 4XY 0.00022 0.00356 -0.00061 0.00000 -0.00035 34 4XZ 0.00000 0.00000 0.00000 -0.00510 0.00000 35 4YZ 0.00000 0.00000 0.00000 -0.00143 0.00000 36 4 H 1S 0.02015 -0.00777 0.01078 0.00000 -0.00150 37 2S 0.02592 -0.01520 0.01615 0.00000 -0.00496 38 3PX 0.00005 -0.00025 0.00003 0.00000 -0.00001 39 3PY -0.00049 0.00008 -0.00021 0.00000 -0.00001 40 3PZ 0.00000 0.00000 0.00000 0.00011 0.00000 41 5 B 1S 0.00064 0.00368 -0.00099 0.00000 -0.00158 42 2S 0.00242 0.00638 0.01204 0.00001 0.00474 43 2PX 0.02748 -0.00192 -0.04287 -0.00006 -0.01284 44 2PY -0.00060 -0.00375 -0.02287 -0.00002 -0.00247 45 2PZ 0.00004 0.00000 -0.00004 0.00933 0.00000 46 3S 0.01411 0.00076 0.00127 0.00002 0.00180 47 3PX -0.00063 0.00394 -0.00408 -0.00001 -0.00142 48 3PY 0.00135 0.00245 -0.01211 -0.00001 0.00135 49 3PZ 0.00000 0.00000 0.00000 0.00405 0.00001 50 4XX 0.00117 0.00160 0.00193 0.00001 0.00173 51 4YY -0.00142 -0.00123 -0.00170 0.00000 -0.00104 52 4ZZ 0.00050 -0.00047 -0.00108 0.00000 -0.00046 53 4XY -0.00379 0.00010 0.00398 0.00000 0.00043 54 4XZ 0.00000 0.00000 0.00000 -0.00415 0.00000 55 4YZ 0.00000 0.00000 0.00001 -0.00330 0.00000 56 6 H 1S 0.02016 0.00421 -0.01261 -0.00001 -0.00248 57 2S 0.02594 0.00423 -0.02177 -0.00003 -0.00222 58 3PX -0.00036 -0.00017 0.00003 0.00000 0.00002 59 3PY 0.00033 -0.00002 -0.00029 0.00000 -0.00016 60 3PZ 0.00000 0.00000 0.00000 0.00011 0.00000 61 7 N 1S 0.00422 0.00011 0.00261 0.00001 0.00567 62 2S -0.01333 0.00110 -0.00546 -0.00001 -0.01213 63 2PX 0.01275 0.05322 -0.00836 0.00001 0.00648 64 2PY -0.07684 0.04778 -0.04667 -0.00001 0.02105 65 2PZ 0.00004 0.00003 -0.00001 0.09126 0.00000 66 3S -0.01800 0.00188 -0.00896 -0.00003 -0.01413 67 3PX 0.00977 0.01991 -0.00114 0.00001 0.00272 68 3PY -0.03656 0.02157 -0.01427 -0.00001 0.00896 69 3PZ 0.00003 0.00003 -0.00001 0.06620 0.00000 70 4XX -0.00161 0.00015 -0.00028 0.00000 0.00043 71 4YY 0.00287 -0.00092 -0.00003 0.00000 0.00029 72 4ZZ 0.00057 0.00033 0.00059 0.00000 0.00023 73 4XY 0.00318 -0.00063 0.00055 0.00000 -0.00006 74 4XZ 0.00000 0.00000 0.00000 0.00002 0.00000 75 4YZ 0.00000 0.00000 0.00000 -0.00156 0.00000 76 8 H 1S -0.03793 -0.00938 -0.01373 0.00000 0.00005 77 2S -0.02009 -0.00617 -0.00882 0.00000 0.00266 78 3PX -0.00240 0.00078 -0.00138 0.00000 0.00005 79 3PY -0.00054 0.00226 -0.00093 0.00000 0.00081 80 3PZ 0.00000 0.00000 0.00000 0.00287 0.00000 81 9 N 1S 0.00057 0.00139 0.00071 -0.00001 0.00011 82 2S -0.00030 -0.00375 -0.00192 0.00002 -0.00044 83 2PX 0.00968 0.01626 -0.00177 0.00004 -0.00074 84 2PY 0.00497 -0.00175 0.01882 0.00002 0.00170 85 2PZ -0.00002 -0.00003 0.00000 -0.04495 0.00001 86 3S -0.01695 -0.00209 -0.00107 0.00004 -0.00024 87 3PX 0.00703 0.00471 0.00222 0.00004 -0.00061 88 3PY 0.00360 0.00223 0.00151 0.00002 0.00237 89 3PZ -0.00003 -0.00003 0.00001 -0.04130 0.00001 90 4XX -0.00013 0.00117 -0.00032 0.00000 0.00013 91 4YY 0.00115 -0.00050 0.00066 0.00000 0.00003 92 4ZZ 0.00020 -0.00043 -0.00022 0.00000 -0.00006 93 4XY -0.00103 0.00043 0.00098 0.00000 0.00032 94 4XZ 0.00000 0.00000 0.00000 -0.00074 0.00000 95 4YZ 0.00000 0.00000 0.00000 -0.00038 0.00000 96 10 H 1S 0.00521 0.00922 0.00472 -0.00001 0.00085 97 2S 0.00415 0.00841 0.00431 -0.00002 0.00128 98 3PX -0.00049 0.00013 -0.00046 0.00000 0.00003 99 3PY -0.00025 -0.00046 0.00079 0.00000 0.00010 100 3PZ 0.00000 0.00000 0.00000 -0.00150 0.00000 101 11 N 1S 0.00421 0.00218 -0.00143 0.00002 -0.00747 102 2S -0.01331 -0.00378 0.00409 -0.00004 0.01649 103 2PX -0.05490 0.00616 0.08169 0.00002 -0.00109 104 2PY 0.05529 0.02554 0.00034 0.00007 0.02537 105 2PZ 0.00003 0.00003 0.00000 0.09129 0.00002 106 3S -0.01799 -0.00617 0.00677 -0.00008 0.01545 107 3PX -0.02395 0.00710 0.03080 -0.00001 0.00054 108 3PY 0.02931 0.00808 -0.00148 0.00006 0.01134 109 3PZ 0.00003 0.00003 0.00000 0.06623 0.00002 110 4XX 0.00395 -0.00035 -0.00106 0.00000 0.00061 111 4YY -0.00269 -0.00035 0.00062 0.00000 -0.00131 112 4ZZ 0.00057 0.00067 -0.00008 0.00001 -0.00020 113 4XY -0.00145 0.00026 0.00029 0.00000 0.00022 114 4XZ 0.00000 0.00000 0.00001 -0.00125 0.00000 115 4YZ 0.00001 0.00000 0.00000 0.00093 0.00000 116 12 H 1S -0.03793 -0.01662 0.00043 0.00002 -0.01071 117 2S -0.02010 -0.01076 0.00016 0.00000 -0.01006 118 3PX -0.00184 0.00007 0.00277 0.00000 -0.00015 119 3PY -0.00163 -0.00087 -0.00023 0.00001 0.00016 120 3PZ 0.00001 0.00000 0.00000 0.00287 0.00000 11 12 13 14 15 11 4YY 0.00341 12 4ZZ -0.00045 0.00100 13 4XY 0.00051 0.00039 0.00358 14 4XZ 0.00000 0.00000 0.00000 0.00088 15 4YZ 0.00000 0.00000 0.00000 -0.00043 0.00149 16 2 H 1S -0.00619 -0.00228 0.01268 0.00000 -0.00001 17 2S -0.01033 0.00059 0.01847 0.00000 -0.00001 18 3PX -0.00015 -0.00021 0.00016 0.00000 0.00000 19 3PY 0.00016 -0.00011 0.00028 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00013 0.00006 21 3 B 1S 0.00108 -0.00038 -0.00243 0.00000 0.00000 22 2S -0.00161 0.00112 0.00586 0.00000 0.00000 23 2PX 0.00131 -0.00159 -0.01060 0.00000 0.00000 24 2PY -0.00193 -0.00020 -0.00855 0.00000 0.00000 25 2PZ 0.00000 0.00000 0.00000 -0.00098 0.00932 26 3S -0.00232 0.00050 0.00319 0.00000 0.00000 27 3PX 0.00299 -0.00070 -0.00083 0.00000 0.00000 28 3PY -0.00284 0.00095 -0.00109 0.00000 0.00000 29 3PZ 0.00000 0.00000 0.00000 -0.00078 0.00524 30 4XX -0.00009 0.00018 0.00022 0.00000 0.00000 31 4YY 0.00081 -0.00042 0.00016 0.00000 0.00000 32 4ZZ -0.00009 -0.00002 -0.00043 0.00000 0.00000 33 4XY 0.00103 -0.00026 0.00132 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 -0.00004 -0.00101 35 4YZ 0.00000 0.00000 0.00000 -0.00014 -0.00055 36 4 H 1S -0.00014 -0.00027 -0.00229 0.00000 0.00000 37 2S 0.00320 -0.00148 -0.00320 0.00000 0.00000 38 3PX -0.00003 0.00000 -0.00012 0.00000 0.00000 39 3PY 0.00009 -0.00004 0.00007 0.00000 0.00000 40 3PZ 0.00000 0.00000 0.00000 -0.00003 0.00017 41 5 B 1S 0.00181 -0.00038 -0.00182 0.00000 0.00000 42 2S -0.00347 0.00112 0.00431 0.00001 0.00000 43 2PX 0.00758 -0.00109 -0.00616 -0.00001 0.00001 44 2PY 0.00187 -0.00117 -0.00387 0.00000 0.00000 45 2PZ 0.00000 -0.00001 -0.00001 0.00699 -0.00625 46 3S -0.00205 0.00050 0.00341 0.00000 0.00000 47 3PX 0.00108 0.00036 -0.00001 0.00000 0.00000 48 3PY -0.00108 -0.00113 -0.00434 0.00000 0.00000 49 3PZ 0.00000 0.00000 0.00000 0.00379 -0.00370 50 4XX -0.00097 -0.00042 -0.00066 0.00000 0.00000 51 4YY 0.00072 0.00018 0.00024 0.00000 0.00000 52 4ZZ 0.00022 -0.00002 -0.00017 0.00000 0.00000 53 4XY -0.00012 0.00024 0.00049 0.00000 0.00000 54 4XZ 0.00000 0.00000 0.00000 -0.00092 0.00049 55 4YZ 0.00000 0.00000 0.00000 -0.00037 0.00033 56 6 H 1S 0.00084 -0.00027 -0.00147 0.00000 0.00000 57 2S 0.00046 -0.00148 -0.00548 -0.00001 0.00001 58 3PX 0.00002 -0.00004 -0.00004 0.00000 0.00000 59 3PY 0.00009 0.00002 0.00000 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00012 -0.00012 61 7 N 1S -0.01081 0.00299 -0.00279 0.00000 0.00000 62 2S 0.02371 -0.00618 0.00613 0.00000 0.00000 63 2PX -0.00217 0.00114 0.02332 0.00000 0.00000 64 2PY -0.02646 0.01065 -0.00669 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00088 0.02655 66 3S 0.02573 -0.00641 0.00407 0.00000 0.00000 67 3PX -0.00074 0.00048 0.01104 0.00000 0.00000 68 3PY -0.01150 0.00484 -0.00206 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 -0.00028 0.02046 70 4XX -0.00066 0.00028 -0.00022 0.00000 0.00000 71 4YY -0.00021 -0.00022 -0.00022 0.00000 0.00000 72 4ZZ -0.00059 0.00019 0.00014 0.00000 0.00000 73 4XY 0.00016 -0.00001 0.00125 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00001 0.00014 75 4YZ 0.00000 0.00000 0.00000 -0.00025 0.00008 76 8 H 1S 0.00002 0.00065 -0.01308 0.00000 0.00000 77 2S -0.00443 0.00123 -0.00979 0.00000 0.00000 78 3PX 0.00021 0.00003 -0.00013 0.00000 0.00000 79 3PY -0.00102 0.00031 0.00021 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00002 0.00085 81 9 N 1S -0.00012 -0.00012 0.00018 0.00000 0.00000 82 2S 0.00042 0.00010 -0.00069 0.00000 0.00000 83 2PX 0.00135 -0.00065 0.00038 0.00000 0.00000 84 2PY -0.00138 -0.00033 -0.00153 0.00000 0.00000 85 2PZ 0.00000 0.00000 0.00000 0.00012 0.00006 86 3S -0.00056 0.00215 0.00026 0.00000 0.00000 87 3PX 0.00133 -0.00074 0.00110 0.00000 0.00000 88 3PY -0.00200 -0.00038 -0.00167 0.00000 0.00001 89 3PZ 0.00000 0.00000 0.00000 -0.00088 -0.00045 90 4XX 0.00007 -0.00006 0.00029 0.00000 0.00000 91 4YY -0.00003 -0.00011 -0.00019 0.00000 0.00000 92 4ZZ 0.00003 -0.00004 -0.00007 0.00000 0.00000 93 4XY -0.00016 0.00004 0.00019 0.00000 0.00000 94 4XZ 0.00000 0.00000 0.00000 -0.00003 -0.00024 95 4YZ 0.00000 0.00000 0.00000 -0.00024 0.00032 96 10 H 1S 0.00009 -0.00036 0.00061 0.00000 0.00000 97 2S -0.00048 -0.00017 0.00141 0.00000 0.00000 98 3PX -0.00002 0.00002 0.00012 0.00000 0.00000 99 3PY -0.00009 0.00001 -0.00001 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 101 11 N 1S 0.00233 0.00299 0.00815 0.00001 -0.00001 102 2S -0.00491 -0.00618 -0.01769 -0.00002 0.00001 103 2PX -0.00078 0.00930 0.02647 0.00002 -0.00002 104 2PY -0.01871 -0.00530 -0.00415 -0.00001 0.00000 105 2PZ -0.00001 -0.00002 -0.00001 0.02205 -0.01481 106 3S -0.00385 -0.00641 -0.02055 -0.00003 0.00002 107 3PX -0.00144 0.00420 0.01172 0.00001 -0.00001 108 3PY -0.00825 -0.00244 -0.00180 0.00000 -0.00001 109 3PZ -0.00001 -0.00002 -0.00001 0.01643 -0.01219 110 4XX -0.00055 -0.00006 0.00054 0.00000 0.00000 111 4YY 0.00109 0.00011 0.00019 0.00000 0.00000 112 4ZZ -0.00016 0.00019 0.00049 0.00000 0.00000 113 4XY -0.00036 0.00027 0.00026 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00025 115 4YZ 0.00000 0.00000 0.00000 0.00015 0.00008 116 12 H 1S 0.01079 0.00065 -0.00411 0.00001 -0.00001 117 2S 0.00828 0.00123 0.00079 0.00001 -0.00001 118 3PX 0.00013 0.00027 0.00079 0.00000 0.00000 119 3PY 0.00017 -0.00015 -0.00073 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00070 -0.00048 16 17 18 19 20 16 2 H 1S 0.21117 17 2S 0.22739 0.26854 18 3PX 0.00757 0.00723 0.00032 19 3PY 0.00388 0.00370 0.00015 0.00010 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00003 21 3 B 1S -0.00667 -0.00990 -0.00006 0.00014 0.00000 22 2S 0.01333 0.02984 -0.00020 -0.00021 0.00000 23 2PX -0.02488 -0.06462 0.00037 -0.00010 0.00000 24 2PY -0.00998 -0.03286 0.00054 0.00048 0.00000 25 2PZ 0.00000 0.00000 0.00000 0.00000 0.00026 26 3S 0.02015 0.02592 0.00046 0.00015 0.00000 27 3PX -0.01302 -0.02096 -0.00026 0.00002 0.00000 28 3PY 0.00267 0.00724 0.00007 -0.00020 0.00000 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00011 30 4XX 0.00111 0.00390 0.00000 -0.00006 0.00000 31 4YY -0.00275 -0.00566 -0.00008 0.00006 0.00000 32 4ZZ -0.00027 -0.00148 0.00004 0.00002 0.00000 33 4XY -0.00093 0.00140 -0.00012 0.00005 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00017 35 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00004 36 4 H 1S -0.00564 -0.01761 0.00008 0.00031 0.00000 37 2S -0.01762 -0.04101 -0.00013 0.00057 0.00000 38 3PX -0.00025 -0.00058 0.00000 -0.00001 0.00000 39 3PY -0.00020 -0.00011 -0.00001 -0.00001 0.00000 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5 B 1S -0.00667 -0.00990 0.00007 -0.00013 0.00000 42 2S 0.01332 0.02983 -0.00029 -0.00004 0.00000 43 2PX -0.02264 -0.06444 0.00065 0.00034 0.00000 44 2PY -0.01435 -0.03321 -0.00030 0.00020 0.00000 45 2PZ -0.00002 -0.00006 0.00000 0.00000 0.00026 46 3S 0.02015 0.02593 0.00039 0.00029 0.00000 47 3PX -0.00545 -0.00640 -0.00017 0.00001 0.00000 48 3PY -0.01212 -0.02123 -0.00004 -0.00029 0.00000 49 3PZ 0.00000 0.00000 0.00000 0.00000 0.00011 50 4XX -0.00220 -0.00124 -0.00004 -0.00016 0.00000 51 4YY 0.00056 -0.00052 0.00000 0.00009 0.00000 52 4ZZ -0.00027 -0.00148 0.00004 0.00002 0.00000 53 4XY 0.00182 0.00568 -0.00004 0.00003 0.00000 54 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00013 55 4YZ 0.00000 0.00001 0.00000 0.00000 -0.00011 56 6 H 1S -0.00564 -0.01761 0.00030 -0.00012 0.00000 57 2S -0.01761 -0.04099 0.00039 -0.00044 0.00000 58 3PX -0.00031 -0.00043 -0.00001 0.00000 0.00000 59 3PY -0.00008 -0.00040 0.00000 0.00001 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 7 N 1S 0.00876 0.01323 0.00013 -0.00067 0.00000 62 2S -0.02133 -0.02946 -0.00050 0.00127 0.00000 63 2PX 0.02573 0.07918 -0.00146 -0.00049 0.00000 64 2PY 0.03430 0.09522 0.00020 -0.00213 0.00000 65 2PZ -0.00002 -0.00004 0.00000 0.00000 0.00292 66 3S -0.03497 -0.04888 -0.00070 0.00111 0.00000 67 3PX 0.02032 0.04446 -0.00032 0.00000 0.00000 68 3PY 0.01065 0.03981 -0.00021 -0.00103 0.00000 69 3PZ -0.00003 -0.00004 0.00000 0.00000 0.00212 70 4XX 0.00087 0.00181 0.00001 -0.00005 0.00000 71 4YY 0.00163 0.00059 0.00010 0.00004 0.00000 72 4ZZ 0.00040 0.00102 -0.00002 -0.00003 0.00000 73 4XY 0.00639 0.00794 0.00015 0.00014 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00005 76 8 H 1S -0.01649 -0.02800 0.00043 -0.00024 0.00000 77 2S -0.00715 -0.01419 0.00039 -0.00041 0.00000 78 3PX 0.00017 0.00099 0.00001 0.00001 0.00000 79 3PY 0.00077 0.00297 -0.00004 -0.00009 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00009 81 9 N 1S 0.00004 0.00099 0.00008 0.00004 0.00000 82 2S 0.00001 -0.00326 -0.00012 -0.00006 0.00000 83 2PX 0.00061 0.00941 0.00018 0.00049 0.00000 84 2PY 0.00031 0.00483 0.00049 -0.00053 0.00000 85 2PZ 0.00001 0.00002 0.00000 0.00000 -0.00154 86 3S 0.00586 0.01238 -0.00020 -0.00010 0.00000 87 3PX 0.00353 0.00728 0.00016 0.00035 0.00000 88 3PY 0.00181 0.00373 0.00035 -0.00034 0.00000 89 3PZ 0.00002 0.00003 0.00000 0.00000 -0.00140 90 4XX 0.00034 0.00141 -0.00001 -0.00001 0.00000 91 4YY -0.00068 -0.00153 0.00000 0.00000 0.00000 92 4ZZ 0.00030 -0.00013 0.00003 0.00001 0.00000 93 4XY 0.00082 0.00235 -0.00001 0.00000 0.00000 94 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00002 95 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 96 10 H 1S 0.00258 0.01148 0.00012 0.00006 0.00000 97 2S 0.00325 0.01220 0.00004 0.00002 0.00000 98 3PX 0.00023 0.00042 -0.00001 0.00001 0.00000 99 3PY 0.00012 0.00021 0.00001 -0.00002 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00005 101 11 N 1S 0.00876 0.01323 -0.00047 0.00050 0.00000 102 2S -0.02134 -0.02946 0.00074 -0.00115 0.00000 103 2PX 0.04287 0.12354 -0.00204 0.00062 0.00000 104 2PY 0.00081 0.00854 -0.00007 -0.00156 0.00000 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.00292 106 3S -0.03498 -0.04889 0.00049 -0.00122 0.00000 107 3PX 0.02052 0.05829 -0.00088 0.00020 0.00000 108 3PY 0.01026 0.01278 0.00041 -0.00047 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.00212 110 4XX 0.00662 0.00753 0.00022 0.00008 0.00000 111 4YY -0.00412 -0.00513 -0.00016 0.00002 0.00000 112 4ZZ 0.00040 0.00102 -0.00004 0.00000 0.00000 113 4XY 0.00160 0.00318 0.00000 0.00000 0.00000 114 4XZ 0.00000 0.00001 0.00000 0.00000 -0.00004 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00003 116 12 H 1S -0.01650 -0.02800 0.00006 0.00049 0.00000 117 2S -0.00715 -0.01418 -0.00011 0.00056 0.00000 118 3PX 0.00072 0.00298 -0.00008 0.00002 0.00000 119 3PY -0.00032 -0.00094 0.00007 -0.00001 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00009 21 22 23 24 25 21 3 B 1S 2.04689 22 2S -0.01024 0.20677 23 2PX -0.00059 0.00008 0.29956 24 2PY -0.01160 0.00154 0.00110 0.32136 25 2PZ -0.00001 0.00000 -0.00003 0.00004 0.10988 26 3S -0.08816 0.10876 0.00236 0.04657 0.00004 27 3PX -0.00167 0.00255 0.05963 -0.00095 -0.00001 28 3PY -0.03290 0.05035 -0.00094 0.04098 -0.00002 29 3PZ -0.00003 0.00003 0.00002 0.00000 0.06060 30 4XX -0.02050 0.00547 -0.00369 -0.01871 -0.00001 31 4YY -0.02061 0.00259 0.00350 0.01486 0.00001 32 4ZZ -0.01325 -0.01272 0.00027 0.00533 0.00000 33 4XY -0.00001 -0.00017 -0.03112 0.00356 0.00000 34 4XZ 0.00000 -0.00001 -0.00001 0.00001 -0.00041 35 4YZ 0.00000 0.00001 0.00001 0.00000 -0.00816 36 4 H 1S -0.07013 0.10329 0.01124 0.22230 0.00005 37 2S -0.04157 0.06311 0.01340 0.26516 0.00007 38 3PX 0.00019 -0.00032 0.00240 -0.00052 0.00000 39 3PY 0.00377 -0.00631 -0.00052 -0.00783 0.00000 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00194 41 5 B 1S -0.00307 0.00814 0.01243 -0.01035 -0.00001 42 2S 0.00814 -0.01728 -0.02797 0.02258 0.00003 43 2PX -0.00113 0.00196 0.00397 0.00575 -0.00001 44 2PY 0.01614 -0.03589 -0.04992 0.03581 0.00011 45 2PZ -0.00003 0.00004 0.00011 -0.00008 0.02058 46 3S 0.00064 0.00243 -0.01323 0.02409 0.00005 47 3PX -0.00098 -0.01362 -0.03780 0.02214 0.00002 48 3PY 0.00368 -0.00049 -0.01698 0.01302 0.00003 49 3PZ -0.00001 0.00000 0.00002 -0.00001 0.00931 50 4XX -0.00040 0.00182 0.00290 -0.00080 -0.00001 51 4YY 0.00063 -0.00054 0.00025 -0.00346 0.00001 52 4ZZ -0.00038 0.00113 0.00156 -0.00036 -0.00001 53 4XY 0.00260 -0.00627 -0.01020 0.00946 0.00000 54 4XZ 0.00000 0.00000 0.00001 -0.00001 0.00192 55 4YZ 0.00000 0.00000 0.00001 -0.00001 0.00917 56 6 H 1S -0.00667 0.01333 0.02375 -0.01243 -0.00003 57 2S -0.00990 0.02983 0.06097 -0.03921 -0.00007 58 3PX 0.00007 0.00018 0.00033 -0.00052 0.00000 59 3PY 0.00013 -0.00023 0.00011 0.00052 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00026 61 7 N 1S 0.01774 -0.02449 0.05412 0.03173 0.00000 62 2S -0.03363 0.04709 -0.11655 -0.06827 -0.00001 63 2PX -0.07747 0.13615 -0.23233 -0.13431 0.00003 64 2PY -0.04287 0.07992 -0.14891 -0.05823 -0.00003 65 2PZ -0.00001 0.00001 0.00006 -0.00004 0.16654 66 3S -0.04314 0.04675 -0.10842 -0.08470 -0.00004 67 3PX -0.04605 0.06586 -0.09269 -0.05139 0.00002 68 3PY -0.01802 0.03351 -0.05106 -0.03363 -0.00003 69 3PZ 0.00000 0.00001 0.00004 -0.00004 0.12034 70 4XX -0.00039 0.00137 0.00487 -0.00420 0.00000 71 4YY 0.00006 -0.00082 0.00052 0.00750 0.00000 72 4ZZ 0.00196 -0.00153 0.00155 0.00150 0.00000 73 4XY -0.00255 0.00502 -0.00516 0.00228 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00260 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00100 76 8 H 1S 0.01391 -0.02702 0.03872 0.01473 0.00000 77 2S 0.01362 -0.02177 0.05018 0.01763 0.00000 78 3PX -0.00087 0.00257 -0.00712 -0.00141 0.00000 79 3PY -0.00127 0.00332 -0.00567 -0.00234 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00523 81 9 N 1S 0.01774 -0.02449 -0.05065 0.03703 0.00006 82 2S -0.03363 0.04709 0.10906 -0.07968 -0.00013 83 2PX 0.07276 -0.12741 -0.20217 0.14891 0.00004 84 2PY -0.05046 0.09323 0.16349 -0.08841 -0.00013 85 2PZ -0.00004 0.00003 0.00010 -0.00010 0.16654 86 3S -0.04313 0.04674 0.09933 -0.09520 -0.00021 87 3PX 0.04399 -0.06214 -0.08182 0.05626 -0.00004 88 3PY -0.02258 0.03998 0.05594 -0.04453 -0.00005 89 3PZ -0.00004 0.00003 0.00008 -0.00009 0.12034 90 4XX 0.00005 0.00048 -0.00614 -0.00387 -0.00001 91 4YY -0.00039 0.00007 0.00111 0.00771 0.00000 92 4ZZ 0.00196 -0.00153 -0.00139 0.00165 0.00002 93 4XY 0.00256 -0.00517 -0.00461 -0.00042 0.00000 94 4XZ 0.00001 -0.00001 -0.00002 0.00001 -0.00249 95 4YZ 0.00000 0.00001 0.00001 0.00000 0.00126 96 10 H 1S 0.01391 -0.02702 -0.03703 0.01856 0.00007 97 2S 0.01363 -0.02178 -0.04815 0.02262 0.00004 98 3PX 0.00074 -0.00223 -0.00637 0.00182 -0.00001 99 3PY -0.00135 0.00356 0.00608 -0.00310 -0.00001 100 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00523 101 11 N 1S -0.00266 0.00622 -0.00033 -0.00655 -0.00002 102 2S 0.00633 -0.01021 0.00064 0.01261 0.00004 103 2PX 0.00037 -0.00058 -0.02280 0.00197 0.00002 104 2PY 0.00729 -0.01151 0.00197 0.01603 -0.00005 105 2PZ 0.00003 -0.00004 -0.00005 0.00005 -0.07077 106 3S 0.00986 -0.04041 0.00220 0.04343 0.00009 107 3PX 0.00016 -0.00063 -0.03742 0.00232 0.00002 108 3PY 0.00321 -0.01254 0.00233 0.00848 -0.00007 109 3PZ 0.00003 -0.00004 -0.00005 0.00006 -0.06695 110 4XX -0.00026 0.00219 -0.00032 -0.00249 0.00000 111 4YY 0.00074 -0.00013 0.00017 -0.00034 0.00000 112 4ZZ 0.00018 0.00098 0.00000 -0.00002 -0.00001 113 4XY 0.00006 -0.00014 -0.00217 0.00024 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00008 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00159 116 12 H 1S -0.00222 0.00162 -0.00022 -0.00431 -0.00002 117 2S -0.00217 0.00190 -0.00022 -0.00439 -0.00004 118 3PX -0.00001 0.00001 0.00008 -0.00002 0.00000 119 3PY -0.00020 0.00014 -0.00002 -0.00029 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00239 26 27 28 29 30 26 3S 0.07626 27 3PX 0.00150 0.01936 28 3PY 0.02963 0.00025 0.02425 29 3PZ 0.00004 0.00000 -0.00001 0.03349 30 4XX -0.00157 -0.00024 0.00175 0.00000 0.00281 31 4YY 0.00562 0.00031 -0.00045 0.00001 -0.00195 32 4ZZ -0.00488 -0.00011 -0.00225 0.00000 -0.00062 33 4XY 0.00042 -0.00378 0.00006 0.00000 0.00011 34 4XZ 0.00000 0.00000 0.00000 -0.00022 0.00000 35 4YZ 0.00000 0.00000 0.00000 -0.00444 0.00000 36 4 H 1S 0.08997 0.00246 0.04861 0.00003 -0.01175 37 2S 0.07577 0.00182 0.03600 0.00003 -0.01842 38 3PX -0.00022 0.00035 -0.00015 0.00000 -0.00002 39 3PY -0.00439 -0.00015 -0.00271 0.00000 0.00018 40 3PZ 0.00000 0.00000 0.00000 0.00107 0.00000 41 5 B 1S 0.00064 0.00242 -0.00296 0.00000 0.00242 42 2S 0.00242 -0.00837 -0.01076 0.00001 -0.00488 43 2PX 0.01182 -0.00191 -0.00375 -0.00001 0.00001 44 2PY -0.02480 -0.04286 -0.02289 0.00006 -0.00892 45 2PZ 0.00004 0.00003 0.00001 0.00933 0.00001 46 3S 0.01411 -0.00085 -0.00121 0.00002 -0.00361 47 3PX -0.00148 -0.00880 -0.00328 0.00000 -0.00168 48 3PY 0.00003 -0.00981 0.00063 0.00001 -0.00148 49 3PZ 0.00000 0.00000 0.00000 0.00404 0.00000 50 4XX 0.00147 0.00301 0.00225 0.00000 0.00043 51 4YY -0.00172 -0.00307 -0.00268 0.00001 -0.00025 52 4ZZ 0.00050 0.00080 0.00087 0.00000 0.00021 53 4XY -0.00363 -0.00145 0.00062 0.00000 -0.00007 54 4XZ 0.00000 0.00000 0.00000 0.00131 0.00000 55 4YZ 0.00000 0.00001 0.00000 0.00513 0.00000 56 6 H 1S 0.02015 0.01322 0.00134 -0.00001 0.00123 57 2S 0.02593 0.02159 0.00508 -0.00003 0.00356 58 3PX -0.00045 -0.00027 -0.00007 0.00000 -0.00002 59 3PY 0.00020 -0.00002 -0.00019 0.00000 -0.00006 60 3PZ 0.00000 0.00000 0.00000 0.00011 0.00000 61 7 N 1S 0.00421 -0.00233 -0.00117 0.00001 -0.00623 62 2S -0.01332 0.00543 0.00123 -0.00001 0.01371 63 2PX 0.07531 -0.04462 0.00378 0.00002 0.00640 64 2PY 0.01989 -0.05236 0.05116 -0.00001 0.02022 65 2PZ 0.00004 0.00002 -0.00003 0.09130 0.00000 66 3S -0.01799 0.00895 0.00195 -0.00003 0.01639 67 3PX 0.03735 -0.01617 0.00535 0.00001 0.00313 68 3PY 0.00608 -0.01737 0.02181 -0.00001 0.00943 69 3PZ 0.00003 0.00002 -0.00002 0.06623 0.00000 70 4XX 0.00006 0.00025 0.00048 0.00000 0.00040 71 4YY 0.00120 -0.00029 0.00035 0.00000 -0.00072 72 4ZZ 0.00057 -0.00040 -0.00054 0.00000 -0.00054 73 4XY 0.00405 -0.00079 0.00061 0.00000 -0.00030 74 4XZ 0.00000 0.00000 0.00000 0.00143 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00062 0.00000 76 8 H 1S -0.03793 0.00868 0.01419 0.00000 0.00850 77 2S -0.02009 0.00551 0.00924 0.00000 0.00310 78 3PX -0.00049 -0.00097 0.00148 0.00000 0.00088 79 3PY 0.00241 -0.00217 0.00082 0.00000 0.00011 80 3PZ 0.00000 0.00000 0.00000 0.00287 0.00000 81 9 N 1S 0.00421 0.00220 -0.00140 0.00002 -0.00459 82 2S -0.01332 -0.00528 0.00178 -0.00004 0.01015 83 2PX -0.07294 -0.03879 0.00532 -0.00005 0.00047 84 2PY 0.02738 0.06147 0.04530 -0.00005 0.01993 85 2PZ 0.00003 0.00001 -0.00003 0.09130 0.00001 86 3S -0.01800 -0.00871 0.00285 -0.00008 0.01271 87 3PX -0.03655 -0.01458 -0.00167 -0.00005 -0.00011 88 3PY 0.00982 0.02105 0.02021 -0.00002 0.00949 89 3PZ 0.00003 0.00001 -0.00002 0.06623 0.00000 90 4XX -0.00064 -0.00035 0.00041 0.00000 0.00063 91 4YY 0.00190 0.00046 0.00041 0.00000 -0.00077 92 4ZZ 0.00057 0.00034 -0.00058 0.00001 -0.00049 93 4XY -0.00383 -0.00077 -0.00054 0.00000 0.00026 94 4XZ -0.00001 0.00000 0.00000 -0.00136 0.00000 95 4YZ 0.00000 0.00000 0.00000 0.00076 0.00000 96 10 H 1S -0.03794 -0.00721 0.01498 0.00002 0.00984 97 2S -0.02011 -0.00456 0.00975 0.00000 0.00468 98 3PX 0.00073 -0.00089 -0.00130 -0.00001 -0.00076 99 3PY 0.00235 0.00234 0.00073 0.00000 0.00013 100 3PZ 0.00001 0.00000 0.00000 0.00287 0.00000 101 11 N 1S 0.00057 -0.00008 -0.00156 -0.00001 -0.00019 102 2S -0.00031 0.00021 0.00421 0.00002 0.00072 103 2PX -0.00056 0.01971 -0.00020 0.00000 0.00019 104 2PY -0.01087 -0.00022 0.01537 -0.00004 -0.00074 105 2PZ -0.00002 -0.00001 0.00002 -0.04495 0.00000 106 3S -0.01695 0.00011 0.00234 0.00004 -0.00067 107 3PX -0.00041 0.00038 0.00028 0.00000 0.00029 108 3PY -0.00789 0.00027 0.00584 -0.00005 -0.00019 109 3PZ -0.00003 -0.00002 0.00002 -0.04130 0.00000 110 4XX 0.00160 -0.00008 0.00051 0.00000 0.00020 111 4YY -0.00058 0.00004 -0.00126 0.00000 -0.00021 112 4ZZ 0.00020 0.00003 0.00049 0.00000 0.00005 113 4XY -0.00013 -0.00116 -0.00004 0.00000 -0.00004 114 4XZ 0.00000 0.00000 0.00000 0.00004 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00083 0.00000 116 12 H 1S 0.00521 -0.00052 -0.01034 -0.00001 -0.00018 117 2S 0.00415 -0.00048 -0.00944 -0.00002 -0.00110 118 3PX 0.00003 0.00102 -0.00006 0.00000 0.00001 119 3PY 0.00054 -0.00006 -0.00010 0.00000 0.00010 120 3PZ 0.00000 0.00000 0.00000 -0.00150 0.00000 31 32 33 34 35 31 4YY 0.00282 32 4ZZ 0.00020 0.00100 33 4XY -0.00011 0.00005 0.00439 34 4XZ 0.00000 0.00000 0.00000 0.00171 35 4YZ 0.00000 0.00000 0.00000 -0.00005 0.00067 36 4 H 1S 0.01519 -0.00228 0.00158 0.00001 0.00000 37 2S 0.02081 0.00059 0.00230 0.00001 0.00000 38 3PX 0.00001 0.00001 -0.00030 0.00000 0.00000 39 3PY -0.00039 0.00024 -0.00002 0.00000 0.00000 40 3PZ 0.00000 0.00000 0.00000 -0.00001 -0.00014 41 5 B 1S -0.00219 -0.00038 0.00026 0.00000 0.00000 42 2S 0.00616 0.00113 -0.00069 0.00001 0.00000 43 2PX -0.00162 0.00062 0.00257 -0.00001 0.00000 44 2PY 0.01395 0.00148 -0.00404 0.00002 -0.00001 45 2PZ 0.00000 -0.00001 -0.00001 0.00856 -0.00381 46 3S 0.00336 0.00050 0.00060 0.00000 0.00000 47 3PX 0.00129 0.00117 0.00402 0.00000 0.00000 48 3PY 0.00168 0.00013 0.00063 0.00000 0.00000 49 3PZ 0.00000 0.00000 0.00000 0.00493 -0.00194 50 4XX -0.00077 -0.00008 0.00043 0.00000 0.00000 51 4YY 0.00103 -0.00016 -0.00112 0.00000 0.00000 52 4ZZ -0.00045 -0.00002 0.00018 0.00000 0.00000 53 4XY -0.00019 0.00042 0.00115 0.00000 0.00000 54 4XZ 0.00000 0.00000 0.00000 0.00007 0.00008 55 4YZ 0.00000 0.00000 0.00000 0.00094 -0.00066 56 6 H 1S -0.00287 -0.00027 0.00047 0.00000 0.00000 57 2S -0.00532 -0.00147 -0.00248 -0.00001 0.00001 58 3PX 0.00011 -0.00004 -0.00011 0.00000 0.00000 59 3PY 0.00006 0.00003 -0.00002 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00016 -0.00006 61 7 N 1S 0.00109 0.00299 -0.00897 0.00000 0.00000 62 2S -0.00213 -0.00618 0.01954 0.00000 0.00000 63 2PX 0.00031 -0.00925 0.02758 0.00000 0.00000 64 2PY -0.02194 -0.00541 -0.00046 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 -0.02386 -0.01170 66 3S -0.00479 -0.00641 0.01992 0.00000 0.00000 67 3PX -0.00001 -0.00422 0.01170 0.00000 0.00000 68 3PY -0.01019 -0.00242 -0.00113 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 -0.01877 -0.00814 70 4XX -0.00044 -0.00013 -0.00101 0.00000 0.00000 71 4YY 0.00061 0.00019 0.00002 0.00000 0.00000 72 4ZZ 0.00018 0.00019 -0.00026 0.00000 0.00000 73 4XY 0.00051 -0.00022 0.00072 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00011 -0.00021 75 4YZ 0.00000 0.00000 0.00000 0.00019 -0.00002 76 8 H 1S -0.00843 0.00065 -0.00869 0.00000 0.00000 77 2S -0.00488 0.00123 -0.00956 0.00000 0.00000 78 3PX -0.00059 -0.00027 0.00058 0.00000 0.00000 79 3PY -0.00025 -0.00016 0.00028 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 -0.00076 -0.00036 81 9 N 1S -0.00054 0.00299 0.00964 0.00001 -0.00001 82 2S 0.00143 -0.00618 -0.02098 -0.00002 0.00001 83 2PX -0.00732 0.00865 0.02714 0.00001 -0.00001 84 2PY -0.02096 -0.00631 -0.00720 -0.00002 0.00001 85 2PZ 0.00001 -0.00002 -0.00002 0.02256 -0.01404 86 3S -0.00111 -0.00641 -0.02197 -0.00003 0.00002 87 3PX -0.00307 0.00395 0.01165 0.00000 0.00000 88 3PY -0.00993 -0.00283 -0.00235 -0.00001 0.00000 89 3PZ 0.00001 -0.00002 -0.00002 0.01786 -0.00999 90 4XX -0.00071 -0.00009 0.00099 0.00000 0.00000 91 4YY 0.00069 0.00015 0.00003 0.00000 0.00000 92 4ZZ 0.00012 0.00019 0.00034 0.00000 0.00000 93 4XY -0.00048 0.00025 0.00051 0.00000 0.00000 94 4XZ 0.00000 0.00000 0.00000 0.00011 0.00019 95 4YZ 0.00000 0.00000 0.00000 -0.00020 -0.00002 96 10 H 1S -0.00976 0.00065 0.00656 0.00001 -0.00001 97 2S -0.00646 0.00123 0.00844 0.00001 -0.00001 98 3PX 0.00045 0.00025 0.00070 0.00000 0.00000 99 3PY -0.00024 -0.00018 -0.00039 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00072 -0.00044 101 11 N 1S 0.00019 -0.00012 0.00002 0.00000 0.00000 102 2S -0.00074 0.00010 -0.00008 0.00000 0.00000 103 2PX -0.00023 0.00004 0.00261 0.00000 0.00000 104 2PY 0.00006 0.00073 -0.00009 0.00000 0.00000 105 2PZ 0.00001 0.00000 0.00000 -0.00001 -0.00014 106 3S -0.00012 0.00215 0.00003 0.00000 0.00000 107 3PX -0.00033 0.00004 0.00337 0.00001 0.00000 108 3PY -0.00061 0.00083 -0.00020 0.00000 0.00000 109 3PZ 0.00001 0.00000 0.00000 0.00005 0.00099 110 4XX -0.00026 -0.00012 -0.00004 0.00000 0.00000 111 4YY 0.00047 -0.00005 0.00006 0.00000 0.00000 112 4ZZ -0.00009 -0.00004 -0.00001 0.00000 0.00000 113 4XY 0.00006 0.00000 -0.00019 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00044 -0.00003 115 4YZ 0.00000 0.00000 0.00000 -0.00003 -0.00016 116 12 H 1S 0.00111 -0.00036 0.00008 0.00000 0.00000 117 2S 0.00190 -0.00017 0.00017 0.00000 0.00000 118 3PX -0.00001 0.00000 0.00010 0.00000 0.00000 119 3PY -0.00012 -0.00002 -0.00002 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 36 37 38 39 40 36 4 H 1S 0.21117 37 2S 0.22739 0.26853 38 3PX -0.00043 -0.00041 0.00002 39 3PY -0.00850 -0.00811 0.00002 0.00039 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00003 41 5 B 1S -0.00667 -0.00989 0.00015 -0.00002 0.00000 42 2S 0.01332 0.02983 -0.00008 0.00028 0.00000 43 2PX 0.00380 0.00386 0.00026 -0.00048 0.00000 44 2PY 0.02654 0.07239 0.00016 0.00059 0.00000 45 2PZ -0.00002 -0.00006 0.00000 0.00000 0.00026 46 3S 0.02015 0.02592 -0.00010 -0.00048 0.00000 47 3PX 0.00882 0.01675 -0.00026 -0.00008 0.00000 48 3PY 0.00994 0.01454 -0.00002 -0.00020 0.00000 49 3PZ 0.00000 0.00000 0.00000 0.00000 0.00011 50 4XX -0.00109 -0.00432 -0.00002 -0.00002 0.00000 51 4YY -0.00055 0.00256 0.00006 0.00009 0.00000 52 4ZZ -0.00027 -0.00147 0.00000 -0.00004 0.00000 53 4XY 0.00240 0.00408 -0.00012 -0.00005 0.00000 54 4XZ 0.00000 0.00000 0.00000 0.00000 0.00005 55 4YZ 0.00000 -0.00001 0.00000 0.00000 0.00017 56 6 H 1S -0.00564 -0.01762 0.00023 -0.00023 0.00000 57 2S -0.01761 -0.04100 0.00056 -0.00017 0.00000 58 3PX -0.00005 0.00019 0.00000 0.00001 0.00000 59 3PY 0.00032 0.00056 0.00001 -0.00001 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 7 N 1S 0.00876 0.01323 0.00067 0.00015 0.00000 62 2S -0.02133 -0.02946 -0.00137 -0.00006 0.00000 63 2PX -0.02073 -0.05436 -0.00191 0.00000 0.00000 64 2PY -0.03753 -0.11126 -0.00069 -0.00168 0.00000 65 2PZ -0.00002 -0.00004 0.00000 0.00000 0.00292 66 3S -0.03498 -0.04888 -0.00130 0.00019 0.00000 67 3PX -0.00138 -0.01808 -0.00084 -0.00044 0.00000 68 3PY -0.02290 -0.05687 -0.00023 -0.00052 0.00000 69 3PZ -0.00003 -0.00004 0.00000 0.00000 0.00212 70 4XX -0.00264 -0.00435 0.00006 0.00004 0.00000 71 4YY 0.00513 0.00675 0.00000 -0.00014 0.00000 72 4ZZ 0.00040 0.00102 0.00002 0.00003 0.00000 73 4XY 0.00457 0.00474 -0.00007 -0.00018 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00005 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00002 76 8 H 1S -0.01650 -0.02801 0.00039 -0.00030 0.00000 77 2S -0.00716 -0.01420 0.00054 -0.00019 0.00000 78 3PX -0.00063 -0.00230 -0.00006 -0.00008 0.00000 79 3PY -0.00047 -0.00212 -0.00003 -0.00002 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00009 81 9 N 1S 0.00876 0.01323 -0.00065 0.00022 0.00000 82 2S -0.02133 -0.02946 0.00135 -0.00020 0.00000 83 2PX 0.01684 0.04289 -0.00184 0.00001 0.00000 84 2PY -0.03943 -0.11617 0.00071 -0.00175 0.00000 85 2PZ 0.00000 0.00000 0.00000 0.00000 0.00292 86 3S -0.03498 -0.04889 0.00132 0.00005 0.00000 87 3PX -0.00094 0.01226 -0.00077 0.00046 0.00000 88 3PY -0.02293 -0.05841 0.00025 -0.00059 0.00000 89 3PZ 0.00000 0.00000 0.00000 0.00000 0.00212 90 4XX -0.00335 -0.00506 -0.00006 0.00007 0.00000 91 4YY 0.00585 0.00746 0.00000 -0.00017 0.00000 92 4ZZ 0.00040 0.00102 -0.00002 0.00004 0.00000 93 4XY -0.00358 -0.00336 -0.00004 0.00016 0.00000 94 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00004 95 4YZ 0.00000 -0.00001 0.00000 0.00000 0.00003 96 10 H 1S -0.01650 -0.02800 -0.00042 -0.00026 0.00000 97 2S -0.00715 -0.01418 -0.00056 -0.00013 0.00000 98 3PX 0.00058 0.00208 -0.00005 0.00008 0.00000 99 3PY -0.00053 -0.00234 0.00003 -0.00003 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00009 101 11 N 1S 0.00004 0.00099 0.00000 -0.00010 0.00000 102 2S 0.00001 -0.00326 0.00001 0.00013 0.00000 103 2PX -0.00003 -0.00054 -0.00078 0.00006 0.00000 104 2PY -0.00068 -0.01056 0.00006 0.00043 0.00000 105 2PZ 0.00001 0.00002 0.00000 0.00000 -0.00154 106 3S 0.00586 0.01238 0.00001 0.00023 0.00000 107 3PX -0.00020 -0.00042 -0.00051 0.00004 0.00000 108 3PY -0.00397 -0.00817 0.00004 0.00034 0.00000 109 3PZ 0.00002 0.00003 0.00000 0.00000 -0.00140 110 4XX -0.00104 -0.00256 0.00000 0.00000 0.00000 111 4YY 0.00070 0.00244 0.00000 0.00001 0.00000 112 4ZZ 0.00030 -0.00013 0.00000 -0.00003 0.00000 113 4XY 0.00010 0.00029 -0.00001 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00003 116 12 H 1S 0.00258 0.01148 -0.00001 -0.00014 0.00000 117 2S 0.00325 0.01220 0.00000 -0.00005 0.00000 118 3PX -0.00001 -0.00002 -0.00002 0.00000 0.00000 119 3PY -0.00025 -0.00047 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00005 41 42 43 44 45 41 5 B 1S 2.04689 42 2S -0.01023 0.20677 43 2PX -0.00975 0.00129 0.31496 44 2PY 0.00631 -0.00083 -0.00999 0.30598 45 2PZ -0.00003 0.00002 0.00018 -0.00011 0.10990 46 3S -0.08814 0.10873 0.03916 -0.02535 0.00006 47 3PX -0.02767 0.04235 0.04645 0.00857 -0.00001 48 3PY 0.01790 -0.02739 0.00854 0.05412 0.00001 49 3PZ -0.00006 0.00008 -0.00003 0.00002 0.06058 50 4XX -0.02058 0.00344 -0.00923 -0.02358 0.00001 51 4YY -0.02053 0.00463 0.00599 0.02568 -0.00001 52 4ZZ -0.01325 -0.01271 0.00449 -0.00290 -0.00001 53 4XY 0.00006 0.00153 -0.02206 -0.00108 -0.00003 54 4XZ -0.00001 0.00002 0.00000 -0.00003 -0.00686 55 4YZ 0.00000 -0.00001 -0.00003 -0.00002 0.00444 56 6 H 1S -0.07013 0.10329 0.18690 -0.12088 0.00024 57 2S -0.04156 0.06311 0.22294 -0.14420 0.00026 58 3PX 0.00317 -0.00530 -0.00482 0.00469 -0.00001 59 3PY -0.00205 0.00343 0.00469 -0.00061 0.00001 60 3PZ 0.00000 -0.00001 -0.00001 0.00001 0.00194 61 7 N 1S -0.00266 0.00622 -0.00551 0.00356 0.00000 62 2S 0.00633 -0.01021 0.01060 -0.00685 -0.00001 63 2PX 0.00613 -0.00967 0.00462 -0.01779 -0.00003 64 2PY -0.00397 0.00625 -0.01779 -0.01138 0.00002 65 2PZ 0.00002 -0.00003 0.00008 -0.00005 -0.07078 66 3S 0.00986 -0.04039 0.03650 -0.02361 0.00001 67 3PX 0.00269 -0.01053 -0.00502 -0.02103 -0.00003 68 3PY -0.00174 0.00681 -0.02103 -0.02394 0.00002 69 3PZ 0.00002 -0.00003 0.00009 -0.00006 -0.06696 70 4XX 0.00045 0.00055 -0.00175 -0.00093 0.00000 71 4YY 0.00003 0.00150 -0.00063 0.00246 0.00000 72 4ZZ 0.00018 0.00098 -0.00001 0.00001 0.00000 73 4XY -0.00053 0.00123 -0.00145 -0.00013 -0.00001 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00134 75 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00086 76 8 H 1S -0.00222 0.00161 -0.00362 0.00234 0.00002 77 2S -0.00217 0.00190 -0.00369 0.00238 0.00003 78 3PX -0.00017 0.00012 -0.00018 0.00017 0.00000 79 3PY 0.00011 -0.00008 0.00017 -0.00003 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00239 81 9 N 1S 0.01774 -0.02449 0.00042 -0.06275 0.00007 82 2S -0.03363 0.04709 -0.00085 0.13508 -0.00015 83 2PX 0.00161 0.00114 0.02089 0.00272 -0.00013 84 2PY 0.08852 -0.15787 -0.01188 -0.31145 0.00019 85 2PZ -0.00005 0.00007 -0.00014 0.00026 0.16657 86 3S -0.04315 0.04678 -0.01915 0.13627 -0.00023 87 3PX 0.00742 -0.00391 -0.00403 -0.00011 -0.00010 88 3PY 0.04890 -0.07379 0.00021 -0.12228 0.00005 89 3PZ -0.00004 0.00004 -0.00012 0.00018 0.12036 90 4XX 0.00186 -0.00403 -0.00025 -0.00618 0.00000 91 4YY -0.00220 0.00458 0.00043 -0.00015 -0.00001 92 4ZZ 0.00196 -0.00153 0.00053 -0.00209 0.00002 93 4XY 0.00105 -0.00141 -0.00843 -0.00062 0.00000 94 4XZ 0.00000 0.00000 0.00000 -0.00001 -0.00044 95 4YZ 0.00001 -0.00002 0.00000 -0.00002 -0.00276 96 10 H 1S 0.01391 -0.02702 -0.00660 -0.04091 0.00006 97 2S 0.01362 -0.02178 -0.00982 -0.05228 0.00005 98 3PX -0.00066 0.00159 -0.00047 0.00183 -0.00001 99 3PY 0.00139 -0.00389 -0.00244 -0.00899 0.00000 100 3PZ 0.00000 0.00000 -0.00001 0.00001 0.00523 101 11 N 1S 0.01774 -0.02449 0.05740 0.02535 0.00007 102 2S -0.03363 0.04709 -0.12354 -0.05463 -0.00015 103 2PX -0.08008 0.14444 -0.25212 -0.13466 -0.00023 104 2PY -0.03777 0.06371 -0.12006 -0.03844 0.00004 105 2PZ -0.00005 0.00007 -0.00029 0.00002 0.16655 106 3S -0.04315 0.04678 -0.13213 -0.03840 -0.00023 107 3PX -0.04155 0.06569 -0.10242 -0.04403 -0.00009 108 3PY -0.02682 0.03384 -0.04436 -0.02387 0.00008 109 3PZ -0.00004 0.00004 -0.00022 0.00003 0.12035 110 4XX -0.00220 0.00405 0.00306 -0.00495 0.00000 111 4YY 0.00186 -0.00350 0.00278 0.00739 -0.00001 112 4ZZ 0.00196 -0.00153 0.00212 0.00037 0.00002 113 4XY -0.00105 0.00279 -0.00417 0.00393 0.00000 114 4XZ -0.00001 0.00001 -0.00001 -0.00001 0.00233 115 4YZ -0.00001 0.00001 -0.00001 -0.00001 0.00153 116 12 H 1S 0.01391 -0.02702 0.03460 0.02280 0.00006 117 2S 0.01362 -0.02177 0.04365 0.03040 0.00005 118 3PX -0.00154 0.00420 -0.00733 -0.00552 -0.00001 119 3PY 0.00004 0.00015 -0.00126 -0.00213 0.00001 120 3PZ 0.00000 0.00000 -0.00001 0.00000 0.00523 46 47 48 49 50 46 3S 0.07623 47 3PX 0.02492 0.02281 48 3PY -0.01612 -0.00224 0.02079 49 3PZ 0.00005 0.00000 0.00000 0.03346 50 4XX 0.00351 -0.00146 -0.00263 0.00001 0.00358 51 4YY 0.00054 0.00255 0.00192 0.00000 -0.00271 52 4ZZ -0.00488 -0.00190 0.00123 -0.00001 -0.00004 53 4XY -0.00381 0.00012 -0.00193 0.00000 0.00040 54 4XZ 0.00001 0.00000 -0.00001 -0.00373 0.00000 55 4YZ -0.00001 -0.00001 0.00000 0.00241 0.00000 56 6 H 1S 0.08996 0.04087 -0.02643 0.00006 0.00728 57 2S 0.07577 0.03027 -0.01958 0.00003 0.00928 58 3PX -0.00369 -0.00181 0.00140 0.00000 -0.00032 59 3PY 0.00239 0.00140 -0.00055 0.00000 -0.00008 60 3PZ 0.00000 0.00000 0.00000 0.00107 0.00000 61 7 N 1S 0.00056 -0.00130 0.00084 0.00001 0.00008 62 2S -0.00029 0.00352 -0.00228 -0.00001 -0.00031 63 2PX -0.00913 0.01664 0.00200 -0.00003 0.00098 64 2PY 0.00590 0.00200 0.01843 0.00002 0.00184 65 2PZ 0.00010 0.00002 -0.00001 -0.04493 0.00001 66 3S -0.01692 0.00195 -0.00126 -0.00002 -0.00028 67 3PX -0.00662 0.00423 -0.00249 -0.00002 0.00104 68 3PY 0.00428 -0.00249 0.00199 0.00001 0.00252 69 3PZ 0.00007 0.00002 -0.00001 -0.04129 0.00000 70 4XX 0.00006 -0.00112 -0.00037 0.00000 0.00003 71 4YY 0.00096 0.00049 0.00078 0.00000 0.00011 72 4ZZ 0.00020 0.00041 -0.00027 0.00000 -0.00005 73 4XY 0.00115 0.00053 -0.00091 0.00000 -0.00028 74 4XZ 0.00000 0.00000 0.00000 0.00070 0.00000 75 4YZ 0.00000 0.00000 0.00000 -0.00045 0.00000 76 8 H 1S 0.00520 -0.00869 0.00562 0.00001 0.00073 77 2S 0.00414 -0.00792 0.00513 0.00001 0.00102 78 3PX 0.00046 0.00023 0.00051 0.00000 0.00000 79 3PY -0.00030 0.00051 0.00069 0.00000 0.00010 80 3PZ 0.00000 0.00000 0.00000 -0.00150 0.00000 81 9 N 1S 0.00423 0.00014 0.00261 0.00002 0.00599 82 2S -0.01334 -0.00162 -0.00533 -0.00004 -0.01283 83 2PX -0.02040 0.04821 -0.00124 -0.00004 -0.00015 84 2PY -0.07513 -0.05742 -0.04168 -0.00004 0.02185 85 2PZ 0.00002 -0.00002 0.00006 0.09124 -0.00001 86 3S -0.01801 -0.00275 -0.00874 -0.00007 -0.01444 87 3PX -0.01340 0.01750 -0.00207 -0.00004 0.00015 88 3PY -0.03537 -0.02480 -0.01187 -0.00004 0.00914 89 3PZ 0.00001 -0.00002 0.00004 0.06619 -0.00001 90 4XX -0.00212 -0.00029 -0.00034 0.00000 0.00050 91 4YY 0.00338 0.00102 -0.00004 0.00000 0.00028 92 4ZZ 0.00057 -0.00027 0.00062 0.00001 0.00019 93 4XY -0.00260 -0.00054 -0.00046 0.00000 0.00025 94 4XZ -0.00001 0.00000 0.00000 -0.00018 0.00000 95 4YZ -0.00001 0.00000 0.00000 -0.00154 0.00000 96 10 H 1S -0.03791 0.00792 -0.01460 0.00003 0.00232 97 2S -0.02008 0.00523 -0.00938 0.00002 0.00428 98 3PX 0.00233 0.00067 0.00122 -0.00001 0.00000 99 3PY -0.00078 -0.00243 -0.00082 0.00000 0.00075 100 3PZ 0.00001 0.00000 0.00000 0.00287 0.00000 101 11 N 1S 0.00421 -0.00231 -0.00120 0.00002 -0.00879 102 2S -0.01332 0.00418 0.00368 -0.00004 0.01935 103 2PX 0.06018 -0.00465 -0.08117 0.00002 0.00824 104 2PY 0.04944 -0.02502 0.01115 0.00005 0.02495 105 2PZ 0.00002 -0.00006 -0.00001 0.09128 0.00003 106 3S -0.01798 0.00682 0.00611 -0.00007 0.01883 107 3PX 0.02677 0.00312 -0.03126 0.00002 0.00266 108 3PY 0.02674 -0.00854 0.00251 0.00005 0.01124 109 3PZ 0.00001 -0.00005 0.00000 0.06622 0.00002 110 4XX 0.00414 0.00029 -0.00113 0.00000 0.00046 111 4YY -0.00288 0.00037 0.00062 0.00000 -0.00127 112 4ZZ 0.00057 -0.00067 -0.00001 0.00001 -0.00028 113 4XY 0.00065 0.00024 -0.00012 0.00000 -0.00037 114 4XZ 0.00001 0.00000 -0.00001 0.00134 0.00000 115 4YZ 0.00001 0.00000 0.00000 0.00080 0.00000 116 12 H 1S -0.03792 0.01657 -0.00124 0.00003 -0.00978 117 2S -0.02009 0.01071 -0.00093 0.00002 -0.01001 118 3PX 0.00167 -0.00012 -0.00278 0.00000 0.00032 119 3PY -0.00181 0.00086 -0.00003 0.00001 0.00026 120 3PZ 0.00001 0.00000 0.00000 0.00287 0.00000 51 52 53 54 55 51 4YY 0.00357 52 4ZZ -0.00038 0.00100 53 4XY -0.00041 -0.00043 0.00337 54 4XZ 0.00000 0.00000 0.00000 0.00097 55 4YZ 0.00000 0.00000 0.00000 0.00048 0.00140 56 6 H 1S -0.00383 -0.00228 -0.01426 0.00002 -0.00001 57 2S -0.00689 0.00059 -0.02076 0.00002 -0.00001 58 3PX 0.00014 0.00020 0.00018 0.00000 0.00000 59 3PY 0.00019 -0.00013 -0.00027 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 -0.00012 0.00008 61 7 N 1S -0.00008 -0.00012 -0.00020 0.00000 0.00000 62 2S 0.00030 0.00010 0.00077 0.00000 0.00000 63 2PX -0.00155 0.00061 0.00024 0.00000 0.00000 64 2PY -0.00147 -0.00040 0.00113 0.00000 0.00000 65 2PZ 0.00000 0.00001 -0.00001 -0.00011 0.00007 66 3S -0.00051 0.00215 -0.00029 0.00000 0.00000 67 3PX -0.00172 0.00070 0.00096 0.00000 0.00000 68 3PY -0.00209 -0.00045 0.00104 0.00000 0.00000 69 3PZ 0.00000 0.00001 -0.00001 0.00083 -0.00054 70 4XX 0.00014 -0.00007 -0.00025 0.00000 0.00000 71 4YY -0.00008 -0.00010 0.00013 0.00000 0.00000 72 4ZZ 0.00001 -0.00004 0.00008 0.00000 0.00000 73 4XY 0.00010 -0.00004 0.00029 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00002 0.00027 75 4YZ 0.00000 0.00000 0.00000 0.00027 0.00026 76 8 H 1S 0.00020 -0.00036 -0.00069 0.00000 0.00000 77 2S -0.00022 -0.00017 -0.00159 0.00000 0.00000 78 3PX -0.00001 -0.00002 0.00012 0.00000 0.00000 79 3PY -0.00009 0.00001 -0.00003 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 81 9 N 1S -0.01113 0.00298 0.00083 0.00000 0.00001 82 2S 0.02441 -0.00618 -0.00186 -0.00001 -0.00003 83 2PX -0.00470 -0.00006 0.02384 -0.00001 -0.00001 84 2PY -0.02680 0.01071 -0.00135 0.00001 0.00004 85 2PZ 0.00004 -0.00003 0.00000 0.00180 0.02651 86 3S 0.02604 -0.00641 0.00062 -0.00001 -0.00004 87 3PX -0.00238 0.00001 0.01113 -0.00001 -0.00001 88 3PY -0.01147 0.00486 -0.00148 0.00000 0.00001 89 3PZ 0.00002 -0.00002 0.00000 0.00234 0.02033 90 4XX -0.00075 0.00027 0.00030 0.00000 0.00000 91 4YY -0.00019 -0.00022 -0.00005 0.00000 0.00000 92 4ZZ -0.00055 0.00019 -0.00023 0.00000 0.00000 93 4XY -0.00032 -0.00005 0.00119 0.00000 0.00000 94 4XZ 0.00000 0.00000 0.00000 0.00002 -0.00014 95 4YZ 0.00000 0.00000 0.00000 0.00026 0.00006 96 10 H 1S -0.00226 0.00065 0.01281 0.00000 0.00002 97 2S -0.00607 0.00123 0.00878 0.00000 0.00002 98 3PX -0.00028 0.00000 -0.00019 0.00000 0.00000 99 3PY -0.00094 0.00031 -0.00040 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00007 0.00084 101 11 N 1S 0.00365 0.00299 -0.00685 -0.00001 -0.00001 102 2S -0.00777 -0.00618 0.01485 0.00003 0.00002 103 2PX -0.00571 -0.00979 0.02566 0.00003 0.00003 104 2PY -0.01850 -0.00434 -0.00365 0.00001 0.00000 105 2PZ -0.00001 -0.00003 0.00002 -0.02344 -0.01251 106 3S -0.00722 -0.00641 0.01790 0.00003 0.00003 107 3PX -0.00146 -0.00443 0.01160 0.00001 0.00001 108 3PY -0.00826 -0.00201 -0.00168 0.00000 -0.00001 109 3PZ -0.00001 -0.00002 0.00001 -0.01758 -0.01047 110 4XX -0.00037 -0.00010 -0.00060 0.00000 0.00000 111 4YY 0.00103 0.00016 0.00003 0.00000 0.00000 112 4ZZ -0.00008 0.00019 -0.00047 0.00000 0.00000 113 4XY 0.00048 -0.00025 0.00040 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00001 0.00026 115 4YZ 0.00000 0.00000 0.00000 -0.00014 0.00007 116 12 H 1S 0.00985 0.00065 0.00652 -0.00002 -0.00001 117 2S 0.00823 0.00123 0.00135 -0.00002 -0.00001 118 3PX -0.00026 -0.00028 0.00081 0.00000 0.00000 119 3PY 0.00007 -0.00013 0.00064 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 -0.00074 -0.00041 56 57 58 59 60 56 6 H 1S 0.21117 57 2S 0.22740 0.26854 58 3PX -0.00714 -0.00682 0.00028 59 3PY 0.00462 0.00441 -0.00017 0.00013 60 3PZ -0.00001 -0.00001 0.00000 0.00000 0.00003 61 7 N 1S 0.00004 0.00098 -0.00008 0.00005 0.00000 62 2S 0.00001 -0.00326 0.00011 -0.00007 0.00000 63 2PX -0.00058 -0.00888 0.00007 -0.00055 0.00000 64 2PY 0.00037 0.00574 -0.00055 -0.00042 0.00000 65 2PZ 0.00002 0.00003 0.00000 0.00000 -0.00154 66 3S 0.00585 0.01237 0.00019 -0.00012 0.00000 67 3PX -0.00334 -0.00687 0.00009 -0.00039 0.00000 68 3PY 0.00216 0.00445 -0.00039 -0.00026 0.00000 69 3PZ 0.00003 0.00004 0.00000 0.00000 -0.00140 70 4XX 0.00019 0.00097 0.00000 -0.00001 0.00000 71 4YY -0.00053 -0.00109 0.00000 0.00000 0.00000 72 4ZZ 0.00030 -0.00013 -0.00003 0.00002 0.00000 73 4XY -0.00092 -0.00265 -0.00001 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00002 75 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 76 8 H 1S 0.00258 0.01148 -0.00012 0.00008 0.00000 77 2S 0.00325 0.01220 -0.00004 0.00003 0.00000 78 3PX -0.00021 -0.00039 -0.00001 -0.00001 0.00000 79 3PY 0.00014 0.00025 -0.00001 -0.00002 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00005 81 9 N 1S 0.00876 0.01324 -0.00020 -0.00065 0.00000 82 2S -0.02133 -0.02947 0.00063 0.00121 0.00000 83 2PX -0.02214 -0.06915 -0.00144 0.00042 0.00000 84 2PY 0.03672 0.10273 -0.00028 -0.00216 0.00000 85 2PZ -0.00004 -0.00013 0.00000 0.00000 0.00292 86 3S -0.03498 -0.04891 0.00081 0.00104 0.00000 87 3PX -0.01915 -0.04021 -0.00031 -0.00008 0.00000 88 3PY 0.01265 0.04410 0.00013 -0.00104 0.00000 89 3PZ -0.00004 -0.00010 0.00000 0.00000 0.00212 90 4XX -0.00024 0.00042 0.00001 -0.00007 0.00000 91 4YY 0.00273 0.00198 -0.00012 0.00008 0.00000 92 4ZZ 0.00040 0.00102 0.00002 -0.00004 0.00000 93 4XY -0.00617 -0.00792 0.00012 -0.00014 0.00000 94 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 4YZ -0.00001 0.00000 0.00000 0.00000 -0.00005 96 10 H 1S -0.01649 -0.02799 -0.00046 -0.00019 0.00000 97 2S -0.00716 -0.01419 -0.00043 -0.00037 0.00000 98 3PX -0.00009 -0.00068 0.00001 -0.00002 0.00000 99 3PY 0.00078 0.00305 0.00003 -0.00010 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00009 101 11 N 1S 0.00876 0.01323 0.00051 0.00045 0.00000 102 2S -0.02133 -0.02946 -0.00085 -0.00107 0.00000 103 2PX -0.04257 -0.12204 -0.00209 -0.00057 0.00000 104 2PY 0.00513 0.02095 0.00013 -0.00151 0.00000 105 2PZ -0.00004 -0.00013 -0.00001 0.00000 0.00292 106 3S -0.03499 -0.04891 -0.00061 -0.00117 0.00000 107 3PX -0.01939 -0.05671 -0.00094 -0.00015 0.00000 108 3PY 0.01227 0.01858 -0.00036 -0.00041 0.00000 109 3PZ -0.00004 -0.00010 0.00000 0.00000 0.00212 110 4XX 0.00623 0.00685 -0.00020 0.00010 0.00000 111 4YY -0.00373 -0.00445 0.00016 0.00000 0.00000 112 4ZZ 0.00040 0.00102 0.00004 0.00000 0.00000 113 4XY -0.00281 -0.00458 0.00004 -0.00001 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00004 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00002 116 12 H 1S -0.01650 -0.02800 -0.00001 0.00049 0.00000 117 2S -0.00716 -0.01420 0.00016 0.00055 0.00000 118 3PX -0.00075 -0.00306 -0.00008 -0.00001 0.00000 119 3PY -0.00024 -0.00063 -0.00006 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00009 61 62 63 64 65 61 7 N 1S 2.06026 62 2S -0.11559 0.38289 63 2PX -0.00906 0.01989 0.50917 64 2PY 0.00586 -0.01286 0.02890 0.53517 65 2PZ 0.00001 -0.00002 0.00002 -0.00001 0.57226 66 3S -0.18119 0.39139 0.02197 -0.01421 -0.00007 67 3PX -0.00378 0.00877 0.21835 0.00590 0.00005 68 3PY 0.00245 -0.00567 0.00590 0.22365 -0.00003 69 3PZ 0.00001 -0.00002 0.00005 -0.00003 0.43238 70 4XX -0.01462 -0.00519 -0.00433 0.00854 0.00000 71 4YY -0.01500 -0.00485 -0.00140 -0.00484 0.00000 72 4ZZ -0.01098 -0.01247 0.00415 -0.00269 0.00001 73 4XY -0.00049 0.00043 0.01185 -0.00468 0.00000 74 4XZ 0.00000 0.00000 0.00001 0.00000 0.00245 75 4YZ 0.00000 0.00000 0.00000 0.00001 -0.00159 76 8 H 1S -0.05466 0.11136 -0.24503 0.15848 0.00010 77 2S -0.00411 0.00500 -0.16134 0.10435 0.00006 78 3PX -0.00692 0.01384 -0.00306 0.01325 0.00001 79 3PY 0.00448 -0.00895 0.01325 0.00886 -0.00001 80 3PZ 0.00000 -0.00001 0.00001 -0.00001 0.01815 81 9 N 1S -0.00317 0.00720 0.01344 -0.00254 -0.00001 82 2S 0.00720 -0.01575 -0.03251 0.00152 0.00004 83 2PX -0.01362 0.03250 0.04775 -0.00040 0.00000 84 2PY -0.00117 -0.00176 -0.00368 0.00752 0.00004 85 2PZ 0.00001 -0.00001 -0.00004 0.00001 -0.05835 86 3S 0.00589 -0.01321 -0.03904 0.04813 0.00005 87 3PX -0.00569 0.01427 0.02203 -0.02104 0.00003 88 3PY -0.00148 0.00117 0.00717 0.02731 0.00009 89 3PZ 0.00000 -0.00001 -0.00004 0.00002 -0.06533 90 4XX -0.00233 0.00459 0.00815 0.00276 0.00000 91 4YY 0.00081 -0.00173 -0.00351 -0.00429 0.00000 92 4ZZ 0.00012 -0.00015 -0.00103 -0.00089 0.00000 93 4XY -0.00025 0.00066 0.00059 0.00128 0.00000 94 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00520 95 4YZ 0.00000 0.00000 0.00000 0.00000 0.00407 96 10 H 1S -0.00720 0.01599 0.02836 0.00718 -0.00005 97 2S -0.00583 0.01274 0.03623 0.00578 -0.00009 98 3PX -0.00045 0.00096 0.00190 0.00092 0.00000 99 3PY 0.00021 -0.00064 -0.00141 -0.00025 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00207 101 11 N 1S -0.00317 0.00720 0.00782 -0.01122 -0.00001 102 2S 0.00720 -0.01575 -0.01472 0.02902 0.00004 103 2PX -0.00452 0.01494 0.01581 -0.01805 -0.00004 104 2PY 0.01291 -0.02892 -0.01476 0.03946 -0.00002 105 2PZ 0.00001 -0.00001 -0.00002 0.00003 -0.05834 106 3S 0.00589 -0.01321 -0.05990 0.01587 0.00005 107 3PX -0.00099 0.00478 0.03161 0.01147 -0.00007 108 3PY 0.00580 -0.01350 -0.01672 0.01773 -0.00007 109 3PZ 0.00000 -0.00001 -0.00003 0.00003 -0.06532 110 4XX 0.00044 -0.00110 0.00280 0.00337 0.00000 111 4YY -0.00196 0.00395 0.00050 -0.00698 0.00000 112 4ZZ 0.00012 -0.00015 0.00039 0.00130 0.00000 113 4XY 0.00119 -0.00229 0.00010 0.00514 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00584 115 4YZ 0.00000 0.00000 0.00000 0.00001 0.00308 116 12 H 1S -0.00720 0.01599 0.00508 -0.02881 -0.00005 117 2S -0.00582 0.01273 0.00959 -0.03541 -0.00009 118 3PX -0.00037 0.00098 0.00030 -0.00213 0.00000 119 3PY 0.00032 -0.00062 0.00020 0.00136 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00207 66 67 68 69 70 66 3S 0.41238 67 3PX 0.01027 0.09587 68 3PY -0.00664 0.00074 0.09653 69 3PZ -0.00005 0.00005 -0.00003 0.32849 70 4XX -0.00477 -0.00191 0.00400 0.00000 0.00054 71 4YY -0.00515 -0.00054 -0.00242 0.00000 0.00000 72 4ZZ -0.01232 0.00177 -0.00114 0.00001 0.00018 73 4XY -0.00048 0.00566 -0.00222 0.00000 -0.00022 74 4XZ 0.00000 0.00000 0.00000 0.00163 0.00000 75 4YZ 0.00000 0.00000 0.00000 -0.00106 0.00000 76 8 H 1S 0.11439 -0.10789 0.06978 0.00005 0.00379 77 2S 0.00484 -0.07122 0.04606 0.00003 0.00340 78 3PX 0.01402 -0.00147 0.00549 0.00001 0.00005 79 3PY -0.00907 0.00549 0.00347 0.00000 0.00010 80 3PZ -0.00001 0.00001 0.00000 0.01374 0.00000 81 9 N 1S 0.00588 0.00551 -0.00204 -0.00001 -0.00225 82 2S -0.01319 -0.01407 0.00260 0.00004 0.00441 83 2PX 0.04366 0.02345 -0.00676 0.00001 -0.00764 84 2PY 0.04392 0.02142 0.02587 0.00005 0.00325 85 2PZ -0.00004 -0.00004 0.00001 -0.06533 0.00001 86 3S -0.01043 -0.01668 0.02319 0.00005 0.00555 87 3PX 0.01893 0.01129 -0.01081 0.00003 -0.00350 88 3PY 0.02138 0.01167 0.01978 0.00008 0.00151 89 3PZ -0.00003 -0.00003 0.00001 -0.06433 0.00001 90 4XX 0.00575 0.00377 0.00134 0.00000 -0.00014 91 4YY -0.00288 -0.00156 -0.00192 0.00000 -0.00011 92 4ZZ -0.00045 -0.00060 -0.00057 0.00000 -0.00008 93 4XY 0.00066 0.00047 0.00091 0.00000 -0.00008 94 4XZ 0.00001 0.00000 0.00000 -0.00379 0.00000 95 4YZ 0.00001 0.00000 0.00000 0.00337 0.00000 96 10 H 1S 0.03459 0.02011 0.00711 -0.00005 -0.00175 97 2S 0.02304 0.02080 0.00521 -0.00007 -0.00193 98 3PX -0.00031 0.00022 -0.00012 0.00000 -0.00014 99 3PY -0.00023 -0.00017 0.00055 0.00000 0.00016 100 3PZ 0.00000 0.00000 0.00000 -0.00223 0.00000 101 11 N 1S 0.00589 0.00412 -0.00419 -0.00001 -0.00016 102 2S -0.01320 -0.00814 0.01177 0.00004 0.00034 103 2PX -0.02214 0.01999 0.01985 -0.00004 0.00143 104 2PY -0.05785 -0.00833 0.02934 -0.00003 0.00065 105 2PZ -0.00004 -0.00002 0.00003 -0.06533 0.00000 106 3S -0.01044 -0.02799 0.00570 0.00005 -0.00023 107 3PX -0.01174 0.01803 0.01470 -0.00006 0.00031 108 3PY -0.02604 -0.00778 0.01304 -0.00006 0.00032 109 3PZ -0.00003 -0.00002 0.00002 -0.06432 0.00000 110 4XX -0.00186 0.00139 0.00169 0.00000 0.00010 111 4YY 0.00473 0.00004 -0.00346 0.00000 -0.00014 112 4ZZ -0.00045 0.00027 0.00078 0.00000 0.00003 113 4XY -0.00329 -0.00008 0.00215 0.00000 0.00013 114 4XZ 0.00000 0.00000 0.00000 -0.00463 0.00000 115 4YZ -0.00001 0.00000 0.00000 0.00207 0.00000 116 12 H 1S 0.03460 0.00176 -0.02126 -0.00005 -0.00063 117 2S 0.02304 0.00378 -0.02110 -0.00007 -0.00068 118 3PX 0.00008 0.00060 0.00001 0.00000 0.00002 119 3PY 0.00038 0.00005 0.00016 0.00000 0.00002 120 3PZ 0.00000 0.00000 0.00000 -0.00223 0.00000 71 72 73 74 75 71 4YY 0.00047 72 4ZZ 0.00028 0.00060 73 4XY 0.00012 0.00014 0.00069 74 4XZ 0.00000 0.00000 0.00000 0.00007 75 4YZ 0.00000 0.00000 0.00000 0.00003 0.00010 76 8 H 1S -0.00248 -0.00702 -0.00805 -0.00001 0.00000 77 2S -0.00081 -0.00251 -0.00540 0.00000 0.00000 78 3PX -0.00023 -0.00055 -0.00018 0.00000 0.00000 79 3PY 0.00001 0.00036 0.00019 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00008 -0.00005 81 9 N 1S 0.00073 0.00012 0.00060 0.00000 0.00000 82 2S -0.00156 -0.00015 -0.00138 0.00000 0.00000 83 2PX 0.00287 0.00093 0.00171 0.00000 0.00000 84 2PY -0.00431 -0.00098 -0.00226 0.00000 0.00000 85 2PZ 0.00000 0.00000 0.00000 0.00559 0.00352 86 3S -0.00268 -0.00045 -0.00165 -0.00001 0.00000 87 3PX 0.00125 0.00054 0.00094 0.00000 0.00000 88 3PY -0.00186 -0.00062 -0.00137 0.00000 0.00000 89 3PZ 0.00000 0.00000 0.00000 0.00411 0.00297 90 4XX -0.00014 -0.00008 0.00008 0.00000 0.00000 91 4YY 0.00025 0.00005 0.00007 0.00000 0.00000 92 4ZZ 0.00005 0.00000 0.00000 0.00000 0.00000 93 4XY -0.00002 0.00001 -0.00002 0.00000 0.00000 94 4XZ 0.00000 0.00000 0.00000 -0.00005 0.00000 95 4YZ 0.00000 0.00000 0.00000 0.00001 0.00005 96 10 H 1S -0.00035 0.00016 0.00007 0.00000 0.00000 97 2S 0.00006 0.00025 0.00062 0.00000 0.00000 98 3PX 0.00009 0.00000 0.00009 0.00000 0.00000 99 3PY -0.00011 -0.00004 -0.00005 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00018 0.00011 101 11 N 1S -0.00136 0.00012 0.00169 0.00000 0.00000 102 2S 0.00251 -0.00015 -0.00349 0.00000 0.00000 103 2PX -0.00243 0.00128 0.00667 0.00000 0.00000 104 2PY 0.00414 -0.00045 -0.00322 0.00000 0.00000 105 2PZ 0.00001 0.00000 -0.00001 -0.00092 -0.00654 106 3S 0.00309 -0.00045 -0.00465 0.00000 0.00001 107 3PX -0.00091 0.00079 0.00325 0.00000 0.00000 108 3PY 0.00188 -0.00024 -0.00147 0.00000 0.00000 109 3PZ 0.00001 0.00000 0.00000 -0.00103 -0.00497 110 4XX 0.00003 0.00002 0.00017 0.00000 0.00000 111 4YY -0.00013 -0.00005 0.00008 0.00000 0.00000 112 4ZZ -0.00006 0.00000 0.00006 0.00000 0.00000 113 4XY -0.00002 0.00006 0.00007 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00003 0.00005 115 4YZ 0.00000 0.00000 0.00000 0.00004 -0.00003 116 12 H 1S -0.00147 0.00016 0.00065 0.00000 0.00000 117 2S -0.00119 0.00025 0.00127 0.00000 0.00000 118 3PX -0.00009 0.00003 0.00020 0.00000 0.00000 119 3PY 0.00000 0.00002 -0.00008 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 -0.00003 -0.00021 76 77 78 79 80 76 8 H 1S 0.21647 77 2S 0.12061 0.07786 78 3PX 0.01046 0.00428 0.00091 79 3PY -0.00676 -0.00277 -0.00022 0.00071 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00058 81 9 N 1S -0.00720 -0.00583 0.00047 0.00016 0.00000 82 2S 0.01598 0.01274 -0.00102 -0.00054 0.00000 83 2PX -0.02749 -0.03548 0.00193 0.00119 0.00000 84 2PY 0.01001 0.00940 -0.00114 -0.00028 0.00000 85 2PZ 0.00001 0.00002 0.00000 0.00000 -0.00207 86 3S 0.03461 0.02306 0.00028 -0.00026 0.00000 87 3PX -0.01930 -0.02018 0.00025 0.00020 0.00000 88 3PY 0.00910 0.00727 0.00015 0.00052 0.00000 89 3PZ 0.00001 0.00002 0.00000 0.00000 -0.00223 90 4XX -0.00175 -0.00202 0.00016 0.00015 0.00000 91 4YY -0.00035 0.00015 -0.00011 -0.00010 0.00000 92 4ZZ 0.00016 0.00025 0.00000 -0.00004 0.00000 93 4XY 0.00010 -0.00038 0.00006 0.00002 0.00000 94 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00016 95 4YZ 0.00000 0.00000 0.00000 0.00000 0.00013 96 10 H 1S -0.01099 -0.01576 0.00052 0.00071 0.00000 97 2S -0.01575 -0.01598 0.00044 0.00088 0.00000 98 3PX -0.00045 -0.00035 0.00008 0.00004 0.00000 99 3PY 0.00076 0.00092 -0.00005 -0.00005 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00007 101 11 N 1S -0.00720 -0.00583 0.00004 -0.00049 0.00000 102 2S 0.01598 0.01273 0.00007 0.00115 0.00000 103 2PX -0.02040 -0.02313 0.00008 -0.00197 0.00000 104 2PY 0.02097 0.02850 0.00036 0.00158 0.00000 105 2PZ 0.00001 0.00002 0.00000 0.00000 -0.00207 106 3S 0.03461 0.02306 0.00035 -0.00015 0.00000 107 3PX -0.01622 -0.01491 0.00034 0.00019 0.00000 108 3PY 0.01387 0.01542 0.00024 0.00043 0.00000 109 3PZ 0.00001 0.00002 0.00000 0.00000 -0.00223 110 4XX -0.00065 0.00003 0.00002 0.00012 0.00000 111 4YY -0.00145 -0.00190 -0.00004 -0.00019 0.00000 112 4ZZ 0.00016 0.00025 0.00003 0.00002 0.00000 113 4XY 0.00067 0.00069 0.00006 0.00011 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00019 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00009 116 12 H 1S -0.01099 -0.01575 -0.00043 -0.00077 0.00000 117 2S -0.01575 -0.01598 -0.00063 -0.00076 0.00000 118 3PX -0.00088 -0.00098 -0.00002 -0.00010 0.00000 119 3PY 0.00010 -0.00006 -0.00001 0.00006 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00007 81 82 83 84 85 81 9 N 1S 2.06026 82 2S -0.11559 0.38289 83 2PX 0.00960 -0.02109 0.50365 84 2PY 0.00492 -0.01080 -0.02571 0.54070 85 2PZ 0.00006 -0.00014 -0.00008 -0.00007 0.57227 86 3S -0.18119 0.39140 -0.02329 -0.01195 -0.00038 87 3PX 0.00400 -0.00929 0.21721 -0.00525 -0.00022 88 3PY 0.00205 -0.00476 -0.00526 0.22477 -0.00010 89 3PZ 0.00007 -0.00017 -0.00015 -0.00006 0.43238 90 4XX -0.01454 -0.00526 0.00725 0.00853 -0.00002 91 4YY -0.01508 -0.00478 -0.00118 -0.00542 -0.00002 92 4ZZ -0.01098 -0.01246 -0.00440 -0.00225 0.00006 93 4XY 0.00044 -0.00038 0.01152 0.00188 0.00001 94 4XZ 0.00000 0.00000 0.00006 0.00001 -0.00260 95 4YZ 0.00000 0.00000 0.00001 0.00004 -0.00133 96 10 H 1S -0.05466 0.11136 0.25975 0.13298 0.00036 97 2S -0.00410 0.00499 0.17106 0.08755 0.00023 98 3PX 0.00734 -0.01467 -0.00559 -0.01179 -0.00004 99 3PY 0.00376 -0.00751 -0.01179 0.01139 -0.00002 100 3PZ 0.00001 -0.00003 -0.00004 -0.00002 0.01815 101 11 N 1S -0.00317 0.00720 -0.00891 -0.01037 -0.00001 102 2S 0.00720 -0.01576 0.01758 0.02740 0.00003 103 2PX 0.00580 -0.01778 0.01934 0.02008 0.00004 104 2PY 0.01238 -0.02727 0.01680 0.03593 -0.00006 105 2PZ -0.00001 0.00003 0.00007 -0.00001 -0.05834 106 3S 0.00588 -0.01318 0.06116 0.00969 0.00012 107 3PX 0.00156 -0.00611 0.03199 -0.01293 0.00007 108 3PY 0.00566 -0.01292 0.01525 0.01730 -0.00008 109 3PZ -0.00002 0.00003 0.00008 -0.00002 -0.06531 110 4XX 0.00021 -0.00065 -0.00251 0.00264 -0.00001 111 4YY -0.00173 0.00350 -0.00114 -0.00589 0.00001 112 4ZZ 0.00012 -0.00015 -0.00025 0.00134 0.00000 113 4XY -0.00144 0.00283 -0.00027 -0.00624 0.00001 114 4XZ 0.00000 -0.00001 -0.00001 0.00000 0.00612 115 4YZ 0.00000 -0.00001 0.00000 0.00001 0.00247 116 12 H 1S -0.00720 0.01599 -0.00796 -0.02816 -0.00001 117 2S -0.00583 0.01274 -0.01312 -0.03428 -0.00003 118 3PX 0.00041 -0.00103 0.00050 0.00222 0.00000 119 3PY 0.00028 -0.00051 -0.00011 0.00115 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00207 86 87 88 89 90 86 3S 0.41241 87 3PX -0.01088 0.09572 88 3PY -0.00558 -0.00066 0.09667 89 3PZ -0.00035 -0.00020 -0.00008 0.32849 90 4XX -0.00470 0.00329 0.00401 -0.00001 0.00063 91 4YY -0.00523 -0.00071 -0.00269 -0.00002 -0.00007 92 4ZZ -0.01232 -0.00188 -0.00096 0.00004 0.00015 93 4XY 0.00043 0.00550 0.00088 0.00001 0.00026 94 4XZ 0.00001 0.00003 0.00001 -0.00173 0.00000 95 4YZ 0.00000 0.00001 0.00002 -0.00089 0.00000 96 10 H 1S 0.11438 0.11437 0.05855 0.00021 0.00513 97 2S 0.00483 0.07551 0.03864 0.00014 0.00429 98 3PX -0.01486 -0.00252 -0.00489 -0.00003 -0.00008 99 3PY -0.00761 -0.00489 0.00452 -0.00001 0.00008 100 3PZ -0.00004 -0.00002 -0.00001 0.01374 0.00000 101 11 N 1S 0.00588 -0.00452 -0.00375 -0.00002 -0.00047 102 2S -0.01320 0.00928 0.01089 0.00004 0.00097 103 2PX 0.01622 0.01891 -0.01881 0.00005 -0.00011 104 2PY -0.05978 0.00938 0.03039 -0.00006 0.00126 105 2PZ 0.00012 0.00011 -0.00003 -0.06533 0.00000 106 3S -0.01039 0.02840 0.00282 0.00010 0.00061 107 3PX 0.00907 0.01728 -0.01513 0.00006 0.00033 108 3PY -0.02705 0.00733 0.01377 -0.00008 0.00055 109 3PZ 0.00010 0.00010 -0.00003 -0.06432 0.00000 110 4XX -0.00122 -0.00125 0.00139 -0.00001 0.00005 111 4YY 0.00409 -0.00035 -0.00301 0.00001 -0.00013 112 4ZZ -0.00045 -0.00019 0.00080 -0.00001 0.00002 113 4XY 0.00399 -0.00019 -0.00269 0.00000 -0.00014 114 4XZ -0.00001 0.00000 0.00000 0.00481 0.00000 115 4YZ -0.00001 0.00000 0.00000 0.00159 0.00000 116 12 H 1S 0.03459 -0.00390 -0.02097 -0.00001 -0.00075 117 2S 0.02305 -0.00589 -0.02062 -0.00002 -0.00090 118 3PX -0.00004 0.00059 -0.00005 0.00000 0.00002 119 3PY 0.00038 -0.00009 0.00017 0.00000 0.00003 120 3PZ 0.00000 0.00000 0.00000 -0.00223 0.00000 91 92 93 94 95 91 4YY 0.00052 92 4ZZ 0.00031 0.00060 93 4XY -0.00018 -0.00012 0.00060 94 4XZ 0.00000 0.00000 0.00000 0.00007 95 4YZ 0.00000 0.00000 0.00000 -0.00002 0.00010 96 10 H 1S -0.00382 -0.00703 0.00717 0.00003 0.00002 97 2S -0.00170 -0.00251 0.00480 0.00002 0.00001 98 3PX 0.00026 0.00058 -0.00016 0.00000 0.00000 99 3PY 0.00002 0.00030 -0.00018 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 -0.00008 -0.00004 101 11 N 1S -0.00105 0.00012 -0.00179 0.00000 0.00000 102 2S 0.00188 -0.00015 0.00367 0.00000 0.00001 103 2PX 0.00158 -0.00132 0.00731 0.00000 0.00001 104 2PY 0.00340 -0.00032 0.00283 0.00000 0.00000 105 2PZ 0.00000 0.00000 0.00001 0.00026 -0.00660 106 3S 0.00225 -0.00045 0.00494 0.00001 0.00001 107 3PX 0.00049 -0.00081 0.00347 0.00000 0.00000 108 3PY 0.00157 -0.00016 0.00127 0.00000 0.00000 109 3PZ 0.00000 -0.00001 0.00001 0.00052 -0.00504 110 4XX 0.00006 0.00001 -0.00016 0.00000 0.00000 111 4YY -0.00011 -0.00004 -0.00010 0.00000 0.00000 112 4ZZ -0.00004 0.00000 -0.00007 0.00000 0.00000 113 4XY -0.00002 -0.00007 0.00010 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00002 -0.00005 115 4YZ 0.00000 0.00000 0.00000 -0.00005 -0.00002 116 12 H 1S -0.00135 0.00016 -0.00074 0.00000 0.00000 117 2S -0.00097 0.00025 -0.00131 0.00000 0.00000 118 3PX 0.00005 -0.00003 0.00022 0.00000 0.00000 119 3PY -0.00001 0.00002 0.00005 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00001 -0.00021 96 97 98 99 100 96 10 H 1S 0.21648 97 2S 0.12062 0.07788 98 3PX -0.01109 -0.00454 0.00095 99 3PY -0.00568 -0.00233 0.00020 0.00066 100 3PZ -0.00002 -0.00001 0.00000 0.00000 0.00058 101 11 N 1S -0.00720 -0.00583 -0.00009 -0.00049 0.00000 102 2S 0.01599 0.01274 0.00005 0.00115 0.00000 103 2PX 0.02241 0.02588 0.00025 0.00211 0.00000 104 2PY 0.01881 0.02602 -0.00022 0.00140 0.00000 105 2PZ -0.00001 -0.00003 0.00000 0.00000 -0.00207 106 3S 0.03459 0.02304 -0.00037 -0.00012 0.00000 107 3PX 0.01753 0.01639 0.00030 -0.00018 0.00000 108 3PY 0.01215 0.01383 -0.00022 0.00047 0.00000 109 3PZ -0.00001 -0.00002 0.00000 0.00000 -0.00223 110 4XX -0.00077 -0.00011 0.00000 0.00010 0.00000 111 4YY -0.00133 -0.00176 0.00001 -0.00017 0.00000 112 4ZZ 0.00016 0.00025 -0.00003 0.00002 0.00000 113 4XY -0.00075 -0.00090 0.00005 -0.00015 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00020 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00008 116 12 H 1S -0.01100 -0.01576 0.00035 -0.00081 0.00000 117 2S -0.01576 -0.01599 0.00055 -0.00082 0.00000 118 3PX 0.00088 0.00097 -0.00001 0.00011 0.00000 119 3PY 0.00001 -0.00016 0.00002 0.00004 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00007 101 102 103 104 105 101 11 N 1S 2.06025 102 2S -0.11559 0.38290 103 2PX -0.00055 0.00120 0.55370 104 2PY -0.01077 0.02367 -0.00321 0.49065 105 2PZ 0.00006 -0.00014 0.00003 0.00011 0.57226 106 3S -0.18118 0.39138 0.00134 0.02613 -0.00038 107 3PX -0.00023 0.00053 0.22742 -0.00066 0.00000 108 3PY -0.00449 0.01041 -0.00065 0.21455 0.00024 109 3PZ 0.00007 -0.00017 0.00000 0.00016 0.43238 110 4XX -0.01528 -0.00461 0.00095 0.00835 -0.00003 111 4YY -0.01435 -0.00542 -0.00130 -0.01516 -0.00001 112 4ZZ -0.01098 -0.01246 0.00025 0.00494 0.00006 113 4XY 0.00005 -0.00005 0.00600 -0.00169 0.00000 114 4XZ 0.00000 0.00000 0.00004 0.00000 0.00015 115 4YZ 0.00000 0.00000 0.00000 0.00006 0.00291 116 12 H 1S -0.05466 0.11136 -0.01475 -0.29144 0.00037 117 2S -0.00410 0.00499 -0.00969 -0.19191 0.00023 118 3PX -0.00042 0.00083 0.01736 -0.00147 0.00000 119 3PY -0.00823 0.01646 -0.00147 -0.01155 0.00005 120 3PZ 0.00001 -0.00003 0.00000 0.00004 0.01815 106 107 108 109 110 106 3S 0.41236 107 3PX 0.00062 0.09700 108 3PY 0.01220 -0.00009 0.09539 109 3PZ -0.00035 -0.00001 0.00022 0.32848 110 4XX -0.00541 0.00047 0.00416 -0.00002 0.00074 111 4YY -0.00451 -0.00062 -0.00706 -0.00001 -0.00033 112 4ZZ -0.01232 0.00011 0.00210 0.00004 0.00036 113 4XY 0.00005 0.00289 -0.00081 0.00000 -0.00004 114 4XZ 0.00000 0.00002 0.00000 0.00010 0.00000 115 4YZ -0.00001 0.00000 0.00003 0.00194 0.00000 116 12 H 1S 0.11438 -0.00649 -0.12832 0.00021 -0.00695 117 2S 0.00483 -0.00427 -0.08471 0.00014 -0.00381 118 3PX 0.00084 0.00699 -0.00061 0.00000 0.00000 119 3PY 0.01667 -0.00061 -0.00499 0.00003 -0.00034 120 3PZ -0.00004 0.00000 0.00002 0.01374 0.00000 111 112 113 114 115 111 4YY 0.00092 112 4ZZ 0.00010 0.00060 113 4XY 0.00005 -0.00002 0.00025 114 4XZ 0.00000 0.00000 0.00000 0.00011 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00005 116 12 H 1S 0.00826 -0.00703 0.00089 0.00000 -0.00004 117 2S 0.00639 -0.00251 0.00060 0.00000 -0.00002 118 3PX -0.00001 -0.00003 0.00015 0.00000 0.00000 119 3PY 0.00013 -0.00065 0.00002 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00009 116 117 118 119 120 116 12 H 1S 0.21647 117 2S 0.12061 0.07787 118 3PX 0.00063 0.00026 0.00056 119 3PY 0.01244 0.00510 0.00002 0.00105 120 3PZ -0.00002 -0.00001 0.00000 0.00000 0.00058 Full Mulliken population analysis: 1 2 3 4 5 1 1 B 1S 2.04689 2 2S -0.00228 0.20678 3 2PX 0.00000 0.00000 0.31687 4 2PY 0.00000 0.00000 0.00000 0.30405 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.10989 6 3S -0.01752 0.09220 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.02796 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.03478 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.03778 10 4XX -0.00187 0.00230 0.00000 0.00000 0.00000 11 4YY -0.00187 0.00353 0.00000 0.00000 0.00000 12 4ZZ -0.00121 -0.00919 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 -0.00205 0.02885 0.07079 0.01855 0.00000 17 2S -0.00446 0.03310 0.07624 0.01998 0.00000 18 3PX -0.00011 0.00122 0.00124 0.00077 0.00000 19 3PY -0.00003 0.00032 0.00077 0.00001 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00028 21 3 B 1S 0.00000 0.00000 0.00000 0.00001 0.00000 22 2S 0.00000 -0.00038 -0.00013 -0.00126 0.00000 23 2PX 0.00001 -0.00069 -0.00013 -0.00205 0.00000 24 2PY 0.00001 -0.00070 0.00012 -0.00155 0.00000 25 2PZ 0.00000 0.00000 0.00000 0.00000 0.00021 26 3S 0.00001 0.00026 -0.00093 -0.00238 0.00000 27 3PX 0.00006 -0.00103 -0.00005 -0.00566 0.00000 28 3PY 0.00009 0.00255 -0.00016 0.00399 0.00000 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00067 30 4XX 0.00000 -0.00006 0.00000 -0.00022 0.00000 31 4YY 0.00000 0.00015 0.00008 0.00052 0.00000 32 4ZZ 0.00000 0.00001 0.00000 0.00001 0.00000 33 4XY 0.00000 0.00005 0.00007 0.00026 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00006 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00003 36 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 2S 0.00000 0.00017 0.00001 0.00067 0.00000 38 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5 B 1S 0.00000 0.00000 0.00002 0.00000 0.00000 42 2S 0.00000 -0.00038 -0.00135 -0.00003 0.00000 43 2PX 0.00002 -0.00141 -0.00352 -0.00013 0.00000 44 2PY 0.00000 0.00003 0.00011 -0.00007 0.00000 45 2PZ 0.00000 0.00000 0.00000 0.00000 0.00021 46 3S 0.00001 0.00026 -0.00330 -0.00001 0.00000 47 3PX 0.00016 0.00135 -0.00060 0.00002 0.00000 48 3PY 0.00000 0.00017 0.00063 -0.00193 0.00000 49 3PZ 0.00000 0.00000 0.00000 0.00000 0.00067 50 4XX 0.00000 0.00013 0.00078 0.00001 0.00000 51 4YY 0.00000 -0.00001 -0.00007 0.00000 0.00000 52 4ZZ 0.00000 0.00001 0.00001 0.00000 0.00000 53 4XY 0.00000 0.00001 0.00004 -0.00006 0.00000 54 4XZ 0.00000 0.00000 0.00000 0.00000 0.00009 55 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 2S 0.00000 0.00017 0.00060 0.00009 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 7 N 1S 0.00000 -0.00057 -0.00002 -0.00295 0.00000 62 2S -0.00025 0.00833 0.00031 0.03824 0.00000 63 2PX -0.00001 0.00026 0.00166 0.00100 0.00000 64 2PY -0.00159 0.03105 0.00059 0.08362 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.01536 66 3S -0.00284 0.01760 0.00091 0.04895 0.00000 67 3PX 0.00003 0.00015 -0.00153 0.00053 0.00000 68 3PY -0.00756 0.04206 0.00055 0.03667 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.03552 70 4XX 0.00000 -0.00048 0.00000 -0.00120 0.00000 71 4YY -0.00010 0.00135 0.00005 -0.00018 0.00000 72 4ZZ 0.00000 -0.00020 -0.00001 -0.00041 0.00000 73 4XY -0.00001 0.00006 0.00140 0.00009 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00049 76 8 H 1S 0.00000 -0.00062 -0.00004 -0.00187 0.00000 77 2S 0.00028 -0.00353 -0.00029 -0.00920 0.00000 78 3PX 0.00000 -0.00002 0.00000 -0.00005 0.00000 79 3PY 0.00000 0.00009 0.00003 0.00041 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00004 81 9 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 82 2S 0.00000 -0.00001 -0.00003 -0.00001 0.00000 83 2PX 0.00000 -0.00002 -0.00003 -0.00003 0.00000 84 2PY 0.00000 0.00000 -0.00003 0.00001 0.00000 85 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 86 3S 0.00001 -0.00086 -0.00125 -0.00033 0.00000 87 3PX 0.00001 -0.00066 0.00008 -0.00088 0.00000 88 3PY 0.00000 -0.00017 -0.00088 0.00026 0.00000 89 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00098 90 4XX 0.00000 0.00000 0.00001 0.00000 0.00000 91 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 92 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 94 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S 0.00000 0.00000 0.00002 0.00000 0.00000 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 11 N 1S 0.00000 -0.00057 -0.00221 -0.00077 0.00000 102 2S -0.00025 0.00833 0.02860 0.00995 0.00000 103 2PX -0.00117 0.02323 0.03891 0.02493 0.00000 104 2PY -0.00043 0.00807 0.02256 0.00047 0.00000 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.01536 106 3S -0.00284 0.01759 0.03997 0.00988 0.00000 107 3PX -0.00506 0.03020 0.01323 0.01366 0.00000 108 3PY -0.00247 0.01201 0.01374 -0.00441 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.03551 110 4XX -0.00007 0.00093 -0.00113 0.00136 0.00000 111 4YY 0.00002 -0.00053 -0.00034 -0.00048 0.00000 112 4ZZ 0.00000 -0.00020 -0.00036 -0.00006 0.00000 113 4XY -0.00006 0.00053 0.00079 -0.00004 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00033 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00016 116 12 H 1S 0.00000 -0.00062 -0.00086 -0.00105 0.00000 117 2S 0.00028 -0.00353 -0.00415 -0.00534 0.00000 118 3PX 0.00000 0.00006 0.00008 0.00017 0.00000 119 3PY 0.00000 0.00001 0.00005 0.00010 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00004 6 7 8 9 10 6 3S 0.07625 7 3PX 0.00000 0.02324 8 3PY 0.00000 0.00000 0.02037 9 3PZ 0.00000 0.00000 0.00000 0.03347 10 4XX 0.00261 0.00000 0.00000 0.00000 0.00342 11 4YY -0.00006 0.00000 0.00000 0.00000 -0.00085 12 4ZZ -0.00307 0.00000 0.00000 0.00000 0.00001 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 0.03036 0.01773 0.00465 0.00000 0.00381 17 2S 0.05218 0.01771 0.00464 0.00000 0.00571 18 3PX 0.00045 -0.00003 0.00009 0.00000 0.00008 19 3PY 0.00012 0.00009 -0.00003 0.00000 -0.00002 20 3PZ 0.00000 0.00000 0.00000 0.00017 0.00000 21 3 B 1S 0.00001 0.00003 0.00012 0.00000 0.00000 22 2S 0.00026 0.00193 -0.00041 0.00000 0.00004 23 2PX -0.00102 0.00073 -0.00311 0.00000 0.00005 24 2PY -0.00229 0.00239 -0.00190 0.00000 0.00005 25 2PZ 0.00000 0.00000 0.00000 0.00066 0.00000 26 3S 0.00338 0.00033 -0.00004 0.00000 0.00016 27 3PX -0.00016 -0.00028 -0.00332 0.00000 0.00023 28 3PY 0.00044 -0.00128 0.00019 0.00000 -0.00043 29 3PZ 0.00000 0.00000 0.00000 0.00097 0.00000 30 4XX -0.00028 0.00017 -0.00032 0.00000 0.00000 31 4YY 0.00034 -0.00027 0.00035 0.00000 -0.00001 32 4ZZ 0.00003 -0.00010 0.00004 0.00000 0.00000 33 4XY 0.00001 0.00007 -0.00005 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00017 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00007 0.00000 36 4 H 1S 0.00008 -0.00005 0.00017 0.00000 0.00000 37 2S 0.00096 -0.00061 0.00149 0.00000 -0.00001 38 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5 B 1S 0.00001 0.00015 0.00000 0.00000 0.00000 42 2S 0.00026 0.00167 -0.00016 0.00000 0.00016 43 2PX -0.00331 0.00045 -0.00067 0.00000 0.00088 44 2PY 0.00000 -0.00006 -0.00161 0.00000 -0.00001 45 2PZ 0.00000 0.00000 0.00000 0.00067 0.00000 46 3S 0.00338 0.00031 -0.00003 0.00000 0.00021 47 3PX 0.00026 -0.00175 -0.00014 0.00000 0.00037 48 3PY 0.00003 0.00008 -0.00288 0.00000 0.00002 49 3PZ 0.00000 0.00000 0.00000 0.00097 0.00000 50 4XX 0.00014 0.00042 -0.00003 0.00000 0.00011 51 4YY -0.00008 -0.00020 0.00001 0.00000 -0.00001 52 4ZZ 0.00003 -0.00008 0.00001 0.00000 0.00000 53 4XY 0.00002 0.00000 -0.00024 0.00000 0.00000 54 4XZ 0.00000 0.00000 0.00000 0.00025 0.00000 55 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 56 6 H 1S 0.00008 0.00007 0.00005 0.00000 0.00000 57 2S 0.00096 0.00042 0.00047 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 0.00000 0.00000 0.00000 0.00000 61 7 N 1S 0.00020 0.00000 0.00024 0.00000 0.00001 62 2S -0.00370 0.00004 -0.00247 0.00000 -0.00060 63 2PX -0.00014 0.00792 0.00015 0.00000 0.00006 64 2PY 0.01108 -0.00087 0.00421 0.00000 -0.00147 65 2PZ 0.00000 0.00000 0.00000 0.01372 0.00000 66 3S -0.00960 0.00009 -0.00574 0.00000 -0.00317 67 3PX -0.00037 0.01021 0.00005 0.00000 -0.00003 68 3PY 0.01811 -0.00097 0.00113 0.00000 -0.00369 69 3PZ 0.00000 0.00000 0.00000 0.03416 0.00000 70 4XX -0.00041 0.00000 -0.00012 0.00000 0.00003 71 4YY 0.00092 -0.00004 -0.00001 0.00000 0.00004 72 4ZZ 0.00015 0.00001 0.00025 0.00000 0.00001 73 4XY 0.00003 0.00007 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 0.00018 0.00000 76 8 H 1S -0.00403 0.00084 -0.00328 0.00000 0.00000 77 2S -0.00644 0.00110 -0.00420 0.00000 0.00027 78 3PX -0.00006 0.00002 -0.00008 0.00000 0.00000 79 3PY 0.00003 0.00013 0.00010 0.00000 -0.00001 80 3PZ 0.00000 0.00000 0.00000 0.00014 0.00000 81 9 N 1S 0.00000 0.00001 0.00000 0.00000 0.00000 82 2S -0.00001 -0.00029 -0.00007 0.00000 0.00000 83 2PX -0.00022 -0.00090 0.00006 0.00000 0.00000 84 2PY -0.00006 0.00006 -0.00008 0.00000 0.00000 85 2PZ 0.00000 0.00000 0.00000 -0.00061 0.00000 86 3S -0.00159 -0.00042 -0.00011 0.00000 -0.00001 87 3PX -0.00109 -0.00114 -0.00038 0.00000 0.00004 88 3PY -0.00029 -0.00038 0.00001 0.00000 -0.00010 89 3PZ 0.00000 0.00000 0.00000 -0.00375 0.00000 90 4XX -0.00001 0.00012 -0.00002 0.00000 0.00000 91 4YY 0.00003 -0.00004 0.00002 0.00000 0.00000 92 4ZZ 0.00000 -0.00003 -0.00001 0.00000 0.00000 93 4XY -0.00002 0.00002 0.00001 0.00000 0.00000 94 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 95 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 10 H 1S 0.00001 0.00007 0.00002 0.00000 0.00000 97 2S 0.00009 0.00049 0.00013 0.00000 0.00000 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 11 N 1S 0.00020 0.00017 0.00007 0.00000 -0.00029 102 2S -0.00369 -0.00146 -0.00097 0.00000 0.00417 103 2PX 0.00678 -0.00016 0.00880 0.00000 0.00021 104 2PY 0.00417 0.00275 0.00003 0.00000 0.00553 105 2PZ 0.00000 0.00000 0.00000 0.01372 0.00000 106 3S -0.00959 -0.00338 -0.00227 0.00000 0.00549 107 3PX 0.01015 0.00057 0.00820 0.00000 -0.00017 108 3PY 0.00759 0.00215 -0.00052 0.00000 0.00387 109 3PZ 0.00000 0.00000 0.00000 0.03418 0.00000 110 4XX 0.00120 -0.00011 0.00028 0.00000 0.00015 111 4YY -0.00073 -0.00013 -0.00010 0.00000 -0.00041 112 4ZZ 0.00015 0.00024 0.00002 0.00000 -0.00003 113 4XY 0.00007 0.00000 -0.00002 0.00000 -0.00005 114 4XZ 0.00000 0.00000 0.00000 0.00012 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00006 0.00000 116 12 H 1S -0.00403 -0.00235 -0.00009 0.00000 -0.00015 117 2S -0.00644 -0.00304 -0.00007 0.00000 -0.00120 118 3PX 0.00007 0.00000 0.00022 0.00000 0.00000 119 3PY -0.00009 -0.00007 0.00002 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00014 0.00000 11 12 13 14 15 11 4YY 0.00341 12 4ZZ -0.00015 0.00100 13 4XY 0.00000 0.00000 0.00358 14 4XZ 0.00000 0.00000 0.00000 0.00088 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00149 16 2 H 1S -0.00108 -0.00022 0.00337 0.00000 0.00000 17 2S -0.00390 0.00021 0.00159 0.00000 0.00000 18 3PX -0.00003 -0.00002 0.00004 0.00000 0.00000 19 3PY -0.00001 0.00000 -0.00001 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 -0.00003 -0.00001 21 3 B 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 2S -0.00004 0.00001 0.00014 0.00000 0.00000 23 2PX -0.00004 0.00001 0.00022 0.00000 0.00000 24 2PY 0.00008 0.00000 0.00035 0.00000 0.00000 25 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00009 26 3S -0.00024 0.00003 0.00015 0.00000 0.00000 27 3PX -0.00046 0.00006 0.00002 0.00000 0.00000 28 3PY 0.00051 -0.00013 0.00008 0.00000 0.00000 29 3PZ 0.00000 0.00000 0.00000 -0.00003 0.00027 30 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 31 4YY 0.00002 0.00000 0.00001 0.00000 0.00000 32 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XY 0.00004 0.00000 0.00004 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 36 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 2S 0.00002 0.00000 -0.00001 0.00000 0.00000 38 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5 B 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 2S -0.00002 0.00001 -0.00001 0.00000 0.00000 43 2PX -0.00009 0.00001 -0.00003 0.00000 0.00000 44 2PY 0.00000 0.00000 -0.00005 0.00000 0.00000 45 2PZ 0.00000 0.00000 0.00000 0.00008 0.00000 46 3S -0.00012 0.00003 -0.00002 0.00000 0.00000 47 3PX -0.00018 -0.00006 0.00000 0.00000 0.00000 48 3PY -0.00001 -0.00001 -0.00026 0.00000 0.00000 49 3PZ 0.00000 0.00000 0.00000 0.00023 0.00001 50 4XX -0.00001 0.00000 0.00000 0.00000 0.00000 51 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 52 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 54 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 55 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 2S 0.00000 0.00000 0.00001 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 7 N 1S -0.00057 0.00000 -0.00002 0.00000 0.00000 62 2S 0.00778 -0.00030 0.00023 0.00000 0.00000 63 2PX 0.00009 -0.00001 0.00365 0.00000 0.00000 64 2PY 0.00949 -0.00071 0.00034 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00001 0.00428 66 3S 0.01038 -0.00143 0.00010 0.00000 0.00000 67 3PX 0.00004 -0.00001 0.00274 0.00000 0.00000 68 3PY 0.00518 -0.00198 0.00005 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00514 70 4XX -0.00014 0.00001 0.00000 0.00000 0.00000 71 4YY -0.00010 -0.00003 -0.00002 0.00000 0.00000 72 4ZZ -0.00012 0.00001 0.00000 0.00000 0.00000 73 4XY 0.00001 0.00000 -0.00038 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00001 -0.00002 76 8 H 1S 0.00000 0.00000 0.00027 0.00000 0.00000 77 2S -0.00077 0.00011 0.00054 0.00000 0.00000 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00004 0.00000 0.00001 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 81 9 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 82 2S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 3S -0.00001 0.00002 0.00000 0.00000 0.00000 87 3PX -0.00005 0.00002 -0.00005 0.00000 0.00000 88 3PY 0.00002 0.00000 0.00002 0.00000 0.00000 89 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 90 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 91 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 92 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 94 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 11 N 1S 0.00004 0.00000 -0.00033 0.00000 0.00000 102 2S -0.00061 -0.00030 0.00384 0.00000 0.00000 103 2PX 0.00013 -0.00053 0.00616 0.00000 0.00000 104 2PY -0.00011 -0.00019 0.00023 0.00000 0.00000 105 2PZ 0.00000 0.00000 0.00000 0.00304 0.00125 106 3S -0.00105 -0.00143 0.00287 0.00000 0.00000 107 3PX 0.00062 -0.00147 0.00103 0.00000 0.00000 108 3PY -0.00091 -0.00052 -0.00015 0.00000 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00353 0.00160 110 4XX -0.00015 -0.00001 -0.00016 0.00000 0.00000 111 4YY 0.00006 0.00001 -0.00001 0.00000 0.00000 112 4ZZ -0.00001 0.00001 -0.00007 0.00000 0.00000 113 4XY 0.00000 -0.00002 0.00002 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00004 115 4YZ 0.00000 0.00000 0.00000 0.00003 0.00000 116 12 H 1S 0.00030 0.00000 0.00012 0.00000 0.00000 117 2S 0.00130 0.00011 -0.00006 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00001 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00002 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 2 H 1S 0.21117 17 2S 0.14969 0.26854 18 3PX 0.00000 0.00000 0.00032 19 3PY 0.00000 0.00000 0.00000 0.00010 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00003 21 3 B 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 2S 0.00000 0.00017 0.00000 0.00000 0.00000 23 2PX 0.00000 0.00044 0.00000 0.00000 0.00000 24 2PY 0.00000 0.00025 0.00000 0.00000 0.00000 25 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 3S 0.00008 0.00096 0.00000 0.00000 0.00000 27 3PX 0.00015 0.00143 0.00000 0.00000 0.00000 28 3PY -0.00003 -0.00054 0.00000 0.00000 0.00000 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4XX 0.00000 0.00002 0.00000 0.00000 0.00000 31 4YY 0.00000 -0.00003 0.00000 0.00000 0.00000 32 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 2S 0.00000 -0.00010 0.00000 0.00000 0.00000 38 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5 B 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 2S 0.00000 0.00017 0.00000 0.00000 0.00000 43 2PX 0.00000 0.00065 0.00000 0.00000 0.00000 44 2PY 0.00000 0.00004 0.00000 0.00000 0.00000 45 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 3S 0.00008 0.00096 0.00000 0.00000 0.00000 47 3PX 0.00009 0.00064 0.00000 0.00000 0.00000 48 3PY 0.00002 0.00025 0.00000 0.00000 0.00000 49 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 51 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 52 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 54 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 2S 0.00000 -0.00010 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 7 N 1S 0.00000 0.00010 0.00000 0.00000 0.00000 62 2S -0.00003 -0.00170 0.00000 0.00000 0.00000 63 2PX -0.00004 -0.00231 0.00000 0.00000 0.00000 64 2PY -0.00009 -0.00468 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.00123 -0.00863 -0.00001 0.00003 0.00000 67 3PX -0.00111 -0.00692 0.00000 0.00000 0.00000 68 3PY -0.00098 -0.01042 0.00001 0.00007 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00004 70 4XX 0.00000 0.00011 0.00000 0.00000 0.00000 71 4YY 0.00001 0.00005 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00005 0.00000 0.00000 0.00000 73 4XY 0.00003 0.00031 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 8 H 1S -0.00001 -0.00090 0.00000 0.00000 0.00000 77 2S -0.00023 -0.00221 0.00000 -0.00001 0.00000 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 -0.00008 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 9 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 82 2S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 3S 0.00000 0.00006 0.00000 0.00000 0.00000 87 3PX 0.00000 -0.00009 0.00000 0.00000 0.00000 88 3PY 0.00000 -0.00002 0.00000 0.00000 0.00000 89 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 91 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 92 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 94 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S 0.00000 0.00001 0.00000 0.00000 0.00000 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 11 N 1S 0.00000 0.00010 0.00000 0.00000 0.00000 102 2S -0.00003 -0.00170 0.00000 0.00000 0.00000 103 2PX -0.00013 -0.00703 0.00000 0.00000 0.00000 104 2PY 0.00000 0.00004 0.00000 0.00000 0.00000 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 3S -0.00123 -0.00863 0.00002 0.00000 0.00000 107 3PX -0.00218 -0.01768 0.00008 0.00000 0.00000 108 3PY 0.00010 0.00034 0.00000 -0.00001 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.00004 110 4XX 0.00005 0.00076 0.00000 0.00000 0.00000 111 4YY 0.00000 -0.00026 0.00000 0.00000 0.00000 112 4ZZ 0.00000 0.00005 0.00000 0.00000 0.00000 113 4XY 0.00000 -0.00002 0.00000 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S -0.00001 -0.00090 0.00000 0.00000 0.00000 117 2S -0.00023 -0.00221 0.00000 -0.00001 0.00000 118 3PX 0.00000 -0.00007 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 21 22 23 24 25 21 3 B 1S 2.04689 22 2S -0.00228 0.20677 23 2PX 0.00000 0.00000 0.29956 24 2PY 0.00000 0.00000 0.00000 0.32136 25 2PZ 0.00000 0.00000 0.00000 0.00000 0.10988 26 3S -0.01752 0.09220 0.00000 0.00000 0.00000 27 3PX 0.00000 0.00000 0.03718 0.00000 0.00000 28 3PY 0.00000 0.00000 0.00000 0.02556 0.00000 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.03779 30 4XX -0.00187 0.00396 0.00000 0.00000 0.00000 31 4YY -0.00188 0.00187 0.00000 0.00000 0.00000 32 4ZZ -0.00121 -0.00919 0.00000 0.00000 0.00000 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 4 H 1S -0.00205 0.02885 0.00023 0.08911 0.00000 37 2S -0.00446 0.03309 0.00025 0.09598 0.00000 38 3PX 0.00000 0.00000 0.00035 0.00001 0.00000 39 3PY -0.00014 0.00154 0.00001 0.00242 0.00000 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00028 41 5 B 1S 0.00000 0.00000 0.00001 0.00001 0.00000 42 2S 0.00000 -0.00038 -0.00054 -0.00085 0.00000 43 2PX 0.00000 -0.00004 -0.00003 0.00020 0.00000 44 2PY 0.00002 -0.00135 -0.00173 -0.00206 0.00000 45 2PZ 0.00000 0.00000 0.00000 0.00000 0.00021 46 3S 0.00001 0.00026 -0.00073 -0.00259 0.00000 47 3PX 0.00002 0.00163 -0.00028 0.00277 0.00000 48 3PY 0.00014 -0.00011 -0.00212 -0.00225 0.00000 49 3PZ 0.00000 0.00000 0.00000 0.00000 0.00066 50 4XX 0.00000 0.00002 0.00002 0.00002 0.00000 51 4YY 0.00000 -0.00002 0.00001 0.00017 0.00000 52 4ZZ 0.00000 0.00001 0.00001 0.00000 0.00000 53 4XY 0.00000 0.00013 0.00012 0.00037 0.00000 54 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00001 55 4YZ 0.00000 0.00000 0.00000 0.00000 0.00010 56 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 2S 0.00000 0.00017 0.00037 0.00032 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 7 N 1S 0.00000 -0.00057 -0.00225 -0.00072 0.00000 62 2S -0.00025 0.00833 0.02923 0.00932 0.00000 63 2PX -0.00123 0.02372 0.04399 0.02058 0.00000 64 2PY -0.00037 0.00758 0.02282 -0.00052 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.01536 66 3S -0.00284 0.01760 0.03498 0.01487 0.00000 67 3PX -0.00621 0.03306 0.01566 0.01298 0.00000 68 3PY -0.00132 0.00915 0.01289 -0.00530 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.03551 70 4XX -0.00002 0.00038 -0.00139 0.00106 0.00000 71 4YY 0.00000 -0.00014 -0.00014 -0.00034 0.00000 72 4ZZ 0.00000 -0.00020 -0.00028 -0.00015 0.00000 73 4XY -0.00009 0.00069 0.00096 0.00002 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00040 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00008 76 8 H 1S 0.00000 -0.00062 -0.00187 -0.00005 0.00000 77 2S 0.00028 -0.00353 -0.00928 -0.00021 0.00000 78 3PX 0.00000 0.00006 0.00038 0.00001 0.00000 79 3PY 0.00000 0.00001 0.00002 -0.00002 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00004 81 9 N 1S 0.00000 -0.00057 -0.00198 -0.00099 0.00000 82 2S -0.00025 0.00833 0.02571 0.01283 0.00000 83 2PX -0.00109 0.02087 0.03165 0.02531 0.00000 84 2PY -0.00052 0.01043 0.02779 0.00211 0.00000 85 2PZ 0.00000 0.00000 0.00000 0.00000 0.01536 86 3S -0.00284 0.01759 0.03013 0.01973 0.00000 87 3PX -0.00558 0.02932 0.00941 0.01576 0.00000 88 3PY -0.00195 0.01289 0.01567 -0.00462 0.00000 89 3PZ 0.00000 0.00000 0.00000 0.00000 0.03551 90 4XX 0.00000 0.00012 -0.00145 0.00107 0.00000 91 4YY -0.00001 0.00001 0.00031 -0.00058 0.00000 92 4ZZ 0.00000 -0.00020 -0.00023 -0.00019 0.00000 93 4XY -0.00010 0.00079 0.00084 -0.00002 0.00000 94 4XZ 0.00000 0.00000 0.00000 0.00000 0.00036 95 4YZ 0.00000 0.00000 0.00000 0.00000 0.00013 96 10 H 1S 0.00000 -0.00062 -0.00177 -0.00015 0.00000 97 2S 0.00028 -0.00353 -0.00880 -0.00069 0.00000 98 3PX 0.00000 0.00006 0.00033 0.00002 0.00000 99 3PY 0.00000 0.00001 0.00006 -0.00002 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00004 101 11 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 -0.00001 0.00000 -0.00003 0.00000 103 2PX 0.00000 0.00000 -0.00001 0.00000 0.00000 104 2PY 0.00000 -0.00002 0.00000 -0.00008 0.00000 105 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 106 3S 0.00001 -0.00086 0.00000 -0.00157 0.00000 107 3PX 0.00000 0.00000 -0.00053 -0.00001 0.00000 108 3PY 0.00001 -0.00083 -0.00001 -0.00085 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00098 110 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 111 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00000 0.00000 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 26 27 28 29 30 26 3S 0.07626 27 3PX 0.00000 0.01936 28 3PY 0.00000 0.00000 0.02425 29 3PZ 0.00000 0.00000 0.00000 0.03349 30 4XX -0.00099 0.00000 0.00000 0.00000 0.00281 31 4YY 0.00354 0.00000 0.00000 0.00000 -0.00065 32 4ZZ -0.00307 0.00000 0.00000 0.00000 -0.00021 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 4 H 1S 0.03037 0.00006 0.02232 0.00000 -0.00114 37 2S 0.05219 0.00006 0.02230 0.00000 -0.00648 38 3PX 0.00000 0.00006 0.00000 0.00000 0.00000 39 3PY 0.00057 0.00000 0.00007 0.00000 -0.00002 40 3PZ 0.00000 0.00000 0.00000 0.00017 0.00000 41 5 B 1S 0.00001 0.00005 0.00011 0.00000 0.00000 42 2S 0.00026 -0.00100 0.00252 0.00000 -0.00005 43 2PX -0.00065 -0.00001 -0.00047 0.00000 0.00000 44 2PY -0.00266 -0.00535 0.00395 0.00000 -0.00021 45 2PZ 0.00000 0.00000 0.00000 0.00067 0.00000 46 3S 0.00338 -0.00016 0.00044 0.00000 -0.00026 47 3PX 0.00027 -0.00086 -0.00091 0.00000 0.00010 48 3PY 0.00001 -0.00272 -0.00019 0.00000 -0.00026 49 3PZ 0.00000 0.00000 0.00000 0.00097 0.00000 50 4XX 0.00011 0.00018 -0.00040 0.00000 0.00000 51 4YY -0.00018 -0.00042 0.00054 0.00000 0.00000 52 4ZZ 0.00003 0.00006 -0.00013 0.00000 0.00000 53 4XY 0.00015 0.00000 0.00005 0.00000 0.00000 54 4XZ 0.00000 0.00000 0.00000 -0.00004 0.00000 55 4YZ 0.00000 0.00000 0.00000 0.00028 0.00000 56 6 H 1S 0.00008 0.00013 -0.00002 0.00000 0.00000 57 2S 0.00096 0.00130 -0.00041 0.00000 0.00001 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 7 N 1S 0.00020 0.00019 0.00005 0.00000 -0.00026 62 2S -0.00370 -0.00217 -0.00027 0.00000 0.00364 63 2PX 0.00957 0.00162 -0.00038 0.00000 0.00142 64 2PY 0.00138 0.00532 0.00486 0.00000 0.00424 65 2PZ 0.00000 0.00000 0.00000 0.01372 0.00000 66 3S -0.00959 -0.00505 -0.00060 0.00000 0.00595 67 3PX 0.01629 -0.00088 -0.00134 0.00000 0.00104 68 3PY 0.00144 0.00436 0.00827 0.00000 0.00301 69 3PZ 0.00000 0.00000 0.00000 0.03418 0.00000 70 4XX 0.00002 -0.00008 -0.00012 0.00000 0.00011 71 4YY 0.00033 0.00011 -0.00005 0.00000 -0.00022 72 4ZZ 0.00015 0.00015 0.00011 0.00000 -0.00009 73 4XY 0.00019 0.00001 0.00004 0.00000 -0.00008 74 4XZ 0.00000 0.00000 0.00000 0.00015 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00003 0.00000 76 8 H 1S -0.00403 -0.00221 -0.00023 0.00000 0.00033 77 2S -0.00644 -0.00280 -0.00030 0.00000 0.00058 78 3PX -0.00003 0.00012 -0.00002 0.00000 0.00004 79 3PY 0.00001 0.00002 0.00004 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00014 0.00000 81 9 N 1S 0.00020 0.00016 0.00007 0.00000 -0.00017 82 2S -0.00369 -0.00198 -0.00045 0.00000 0.00244 83 2PX 0.00871 0.00057 0.00060 0.00000 -0.00008 84 2PY 0.00223 0.00693 0.00332 0.00000 0.00445 85 2PZ 0.00000 0.00000 0.00000 0.01372 0.00000 86 3S -0.00960 -0.00462 -0.00103 0.00000 0.00441 87 3PX 0.01499 -0.00158 -0.00046 0.00000 0.00003 88 3PY 0.00275 0.00587 0.00658 0.00000 0.00341 89 3PZ 0.00000 0.00000 0.00000 0.03418 0.00000 90 4XX -0.00019 -0.00010 -0.00012 0.00000 0.00013 91 4YY 0.00052 0.00018 -0.00008 0.00000 -0.00025 92 4ZZ 0.00015 0.00012 0.00014 0.00000 -0.00007 93 4XY 0.00020 0.00000 0.00003 0.00000 -0.00006 94 4XZ 0.00000 0.00000 0.00000 0.00013 0.00000 95 4YZ 0.00000 0.00000 0.00000 0.00005 0.00000 96 10 H 1S -0.00403 -0.00181 -0.00063 0.00000 0.00038 97 2S -0.00644 -0.00229 -0.00082 0.00000 0.00086 98 3PX -0.00005 0.00011 -0.00004 0.00000 0.00003 99 3PY 0.00003 0.00007 0.00003 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00014 0.00000 101 11 N 1S 0.00000 0.00000 0.00002 0.00000 0.00000 102 2S -0.00001 0.00000 -0.00036 0.00000 0.00000 103 2PX 0.00000 0.00026 0.00000 0.00000 0.00000 104 2PY -0.00028 0.00000 -0.00112 0.00000 0.00000 105 2PZ 0.00000 0.00000 0.00000 -0.00061 0.00000 106 3S -0.00159 0.00000 -0.00053 0.00000 0.00000 107 3PX 0.00000 0.00003 -0.00001 0.00000 0.00000 108 3PY -0.00138 -0.00001 -0.00192 0.00000 -0.00001 109 3PZ 0.00000 0.00000 0.00000 -0.00375 0.00000 110 4XX 0.00004 0.00000 -0.00004 0.00000 0.00000 111 4YY -0.00003 0.00000 0.00016 0.00000 0.00000 112 4ZZ 0.00000 0.00000 -0.00004 0.00000 0.00000 113 4XY 0.00000 -0.00002 0.00000 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00002 0.00000 116 12 H 1S 0.00001 0.00000 0.00009 0.00000 0.00000 117 2S 0.00009 0.00000 0.00061 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 31 32 33 34 35 31 4YY 0.00282 32 4ZZ 0.00007 0.00100 33 4XY 0.00000 0.00000 0.00439 34 4XZ 0.00000 0.00000 0.00000 0.00171 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00067 36 4 H 1S 0.00719 -0.00022 0.00005 0.00000 0.00000 37 2S 0.00986 0.00021 0.00002 0.00000 0.00000 38 3PX 0.00000 0.00000 -0.00008 0.00000 0.00000 39 3PY 0.00016 -0.00002 0.00000 0.00000 0.00000 40 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 41 5 B 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 2S 0.00017 0.00001 0.00001 0.00000 0.00000 43 2PX 0.00005 0.00000 0.00003 0.00000 0.00000 44 2PY 0.00067 0.00002 0.00016 0.00000 0.00000 45 2PZ 0.00000 0.00000 0.00000 0.00005 0.00004 46 3S 0.00036 0.00003 -0.00003 0.00000 0.00000 47 3PX -0.00017 -0.00009 0.00000 0.00000 0.00000 48 3PY 0.00034 0.00002 -0.00005 0.00000 0.00000 49 3PZ 0.00000 0.00000 0.00000 0.00014 0.00011 50 4XX -0.00001 0.00000 0.00000 0.00000 0.00000 51 4YY 0.00004 0.00000 0.00004 0.00000 0.00000 52 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 4XY 0.00001 0.00000 0.00002 0.00000 0.00000 54 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4YZ 0.00000 0.00000 0.00000 0.00001 0.00001 56 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 2S -0.00003 0.00000 0.00001 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 7 N 1S 0.00001 0.00000 -0.00034 0.00000 0.00000 62 2S -0.00024 -0.00030 0.00401 0.00000 0.00000 63 2PX 0.00005 -0.00055 0.00636 0.00000 0.00000 64 2PY 0.00010 -0.00017 -0.00001 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00339 0.00090 66 3S -0.00127 -0.00143 0.00262 0.00000 0.00000 67 3PX 0.00000 -0.00152 0.00108 0.00000 0.00000 68 3PY -0.00096 -0.00048 0.00012 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00415 0.00098 70 4XX -0.00011 -0.00001 -0.00031 0.00000 0.00000 71 4YY 0.00003 0.00001 0.00000 0.00000 0.00000 72 4ZZ 0.00001 0.00001 -0.00003 0.00000 0.00000 73 4XY -0.00001 -0.00002 0.00002 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 -0.00002 0.00003 75 4YZ 0.00000 0.00000 0.00000 -0.00003 0.00000 76 8 H 1S -0.00003 0.00000 -0.00003 0.00000 0.00000 77 2S -0.00044 0.00011 -0.00010 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 0.00001 0.00000 81 9 N 1S -0.00001 0.00000 -0.00041 0.00000 0.00000 82 2S 0.00020 -0.00030 0.00477 0.00000 0.00000 83 2PX 0.00133 -0.00048 0.00624 0.00000 0.00000 84 2PY -0.00040 -0.00024 0.00062 0.00000 0.00000 85 2PZ 0.00000 0.00000 0.00000 0.00301 0.00128 86 3S -0.00031 -0.00143 0.00321 0.00000 0.00000 87 3PX 0.00131 -0.00134 0.00093 0.00000 0.00000 88 3PY -0.00127 -0.00066 -0.00013 0.00000 0.00000 89 3PZ 0.00000 0.00000 0.00000 0.00371 0.00142 90 4XX -0.00021 -0.00001 -0.00029 0.00000 0.00000 91 4YY 0.00005 0.00001 0.00000 0.00000 0.00000 92 4ZZ 0.00001 0.00001 -0.00005 0.00000 0.00000 93 4XY 0.00002 -0.00002 0.00006 0.00000 0.00000 94 4XZ 0.00000 0.00000 0.00000 -0.00002 0.00004 95 4YZ 0.00000 0.00000 0.00000 -0.00004 0.00000 96 10 H 1S -0.00004 0.00000 -0.00007 0.00000 0.00000 97 2S -0.00059 0.00011 -0.00023 0.00000 0.00000 98 3PX 0.00000 0.00000 0.00001 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 101 11 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 3S 0.00000 0.00002 0.00000 0.00000 0.00000 107 3PX 0.00000 0.00000 -0.00005 0.00000 0.00000 108 3PY -0.00006 0.00002 0.00000 0.00000 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 110 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 111 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 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 36 37 38 39 40 36 4 H 1S 0.21117 37 2S 0.14969 0.26853 38 3PX 0.00000 0.00000 0.00002 39 3PY 0.00000 0.00000 0.00000 0.00039 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00003 41 5 B 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 2S 0.00000 0.00017 0.00000 0.00000 0.00000 43 2PX 0.00000 -0.00001 0.00000 0.00000 0.00000 44 2PY 0.00000 0.00070 0.00000 0.00000 0.00000 45 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 3S 0.00008 0.00096 0.00000 0.00000 0.00000 47 3PX -0.00004 -0.00051 0.00000 0.00000 0.00000 48 3PY 0.00016 0.00140 0.00000 0.00000 0.00000 49 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 51 4YY 0.00000 0.00002 0.00000 0.00000 0.00000 52 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 54 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 2S 0.00000 -0.00010 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 7 N 1S 0.00000 0.00010 0.00000 0.00000 0.00000 62 2S -0.00003 -0.00170 0.00000 0.00000 0.00000 63 2PX -0.00003 -0.00178 0.00000 0.00000 0.00000 64 2PY -0.00009 -0.00520 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.00123 -0.00863 0.00002 -0.00001 0.00000 67 3PX -0.00008 -0.00316 0.00002 0.00002 0.00000 68 3PY -0.00200 -0.01417 0.00001 0.00003 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00004 70 4XX -0.00001 -0.00029 0.00000 0.00000 0.00000 71 4YY 0.00003 0.00057 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00005 0.00000 0.00000 0.00000 73 4XY 0.00003 0.00020 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 8 H 1S -0.00001 -0.00090 0.00000 0.00000 0.00000 77 2S -0.00023 -0.00221 -0.00001 0.00000 0.00000 78 3PX 0.00000 -0.00005 0.00000 0.00000 0.00000 79 3PY 0.00000 -0.00003 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 9 N 1S 0.00000 0.00010 0.00000 0.00000 0.00000 82 2S -0.00003 -0.00170 0.00000 0.00000 0.00000 83 2PX -0.00002 -0.00120 0.00000 0.00000 0.00000 84 2PY -0.00010 -0.00579 0.00000 0.00000 0.00000 85 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 3S -0.00123 -0.00863 0.00002 0.00000 0.00000 87 3PX 0.00005 -0.00182 0.00001 0.00002 0.00000 88 3PY -0.00213 -0.01551 0.00001 0.00004 0.00000 89 3PZ 0.00000 0.00000 0.00000 0.00000 0.00004 90 4XX -0.00001 -0.00031 0.00000 0.00000 0.00000 91 4YY 0.00003 0.00066 0.00000 0.00000 0.00000 92 4ZZ 0.00000 0.00005 0.00000 0.00000 0.00000 93 4XY 0.00002 0.00013 0.00000 0.00000 0.00000 94 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 10 H 1S -0.00001 -0.00090 0.00000 0.00000 0.00000 97 2S -0.00023 -0.00221 -0.00001 0.00000 0.00000 98 3PX 0.00000 -0.00005 0.00000 0.00000 0.00000 99 3PY 0.00000 -0.00004 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 11 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 3S 0.00000 0.00006 0.00000 0.00000 0.00000 107 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 108 3PY 0.00000 -0.00011 0.00000 0.00000 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 111 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00001 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 41 42 43 44 45 41 5 B 1S 2.04689 42 2S -0.00228 0.20677 43 2PX 0.00000 0.00000 0.31496 44 2PY 0.00000 0.00000 0.00000 0.30598 45 2PZ 0.00000 0.00000 0.00000 0.00000 0.10990 46 3S -0.01751 0.09218 0.00000 0.00000 0.00000 47 3PX 0.00000 0.00000 0.02897 0.00000 0.00000 48 3PY 0.00000 0.00000 0.00000 0.03375 0.00000 49 3PZ 0.00000 0.00000 0.00000 0.00000 0.03778 50 4XX -0.00187 0.00248 0.00000 0.00000 0.00000 51 4YY -0.00187 0.00334 0.00000 0.00000 0.00000 52 4ZZ -0.00121 -0.00919 0.00000 0.00000 0.00000 53 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 54 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 6 H 1S -0.00205 0.02885 0.06299 0.02635 0.00000 57 2S -0.00446 0.03309 0.06784 0.02838 0.00000 58 3PX -0.00010 0.00109 0.00085 0.00098 0.00000 59 3PY -0.00004 0.00045 0.00098 -0.00001 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00028 61 7 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00001 -0.00002 -0.00001 0.00000 63 2PX 0.00000 -0.00001 -0.00002 -0.00004 0.00000 64 2PY 0.00000 -0.00001 -0.00004 0.00001 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 66 3S 0.00001 -0.00086 -0.00111 -0.00047 0.00000 67 3PX 0.00001 -0.00059 0.00034 -0.00111 0.00000 68 3PY 0.00000 -0.00024 -0.00111 0.00047 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00098 70 4XX 0.00000 0.00000 0.00001 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 -0.00001 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 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00001 0.00001 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 9 N 1S 0.00000 -0.00057 0.00000 -0.00297 0.00000 82 2S -0.00025 0.00833 -0.00001 0.03856 0.00000 83 2PX 0.00000 -0.00001 0.00192 -0.00003 0.00000 84 2PY -0.00160 0.03131 0.00011 0.08486 0.00000 85 2PZ 0.00000 0.00000 0.00000 0.00000 0.01537 86 3S -0.00284 0.01761 -0.00018 0.05004 0.00000 87 3PX -0.00003 0.00006 -0.00119 0.00000 0.00000 88 3PY -0.00750 0.04216 0.00000 0.03741 0.00000 89 3PZ 0.00000 0.00000 0.00000 0.00000 0.03552 90 4XX 0.00000 -0.00052 0.00000 -0.00125 0.00000 91 4YY -0.00011 0.00146 0.00001 -0.00006 0.00000 92 4ZZ 0.00000 -0.00020 0.00000 -0.00042 0.00000 93 4XY 0.00000 -0.00001 0.00148 -0.00001 0.00000 94 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 4YZ 0.00000 0.00000 0.00000 0.00000 0.00049 96 10 H 1S 0.00000 -0.00062 -0.00014 -0.00177 0.00000 97 2S 0.00028 -0.00353 -0.00081 -0.00868 0.00000 98 3PX 0.00000 -0.00002 0.00000 -0.00004 0.00000 99 3PY 0.00000 0.00009 0.00006 0.00037 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00004 101 11 N 1S 0.00000 -0.00057 -0.00245 -0.00052 0.00000 102 2S -0.00025 0.00833 0.03180 0.00676 0.00000 103 2PX -0.00131 0.02583 0.05150 0.01918 0.00000 104 2PY -0.00030 0.00547 0.01710 -0.00092 0.00000 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.01536 106 3S -0.00285 0.01761 0.04375 0.00611 0.00000 107 3PX -0.00575 0.03384 0.01982 0.01034 0.00000 108 3PY -0.00178 0.00837 0.01041 -0.00435 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.03552 110 4XX -0.00009 0.00115 -0.00094 0.00117 0.00000 111 4YY 0.00002 -0.00058 -0.00071 -0.00025 0.00000 112 4ZZ 0.00000 -0.00020 -0.00039 -0.00003 0.00000 113 4XY -0.00003 0.00036 0.00075 0.00014 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00037 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00012 116 12 H 1S 0.00000 -0.00062 -0.00106 -0.00085 0.00000 117 2S 0.00028 -0.00353 -0.00514 -0.00435 0.00000 118 3PX 0.00000 0.00007 0.00013 0.00016 0.00000 119 3PY 0.00000 0.00000 0.00004 0.00006 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00004 46 47 48 49 50 46 3S 0.07623 47 3PX 0.00000 0.02281 48 3PY 0.00000 0.00000 0.02079 49 3PZ 0.00000 0.00000 0.00000 0.03346 50 4XX 0.00221 0.00000 0.00000 0.00000 0.00358 51 4YY 0.00034 0.00000 0.00000 0.00000 -0.00090 52 4ZZ -0.00307 0.00000 0.00000 0.00000 -0.00001 53 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 54 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 6 H 1S 0.03037 0.01578 0.00660 0.00000 0.00264 57 2S 0.05219 0.01576 0.00659 0.00000 0.00406 58 3PX 0.00040 -0.00005 0.00012 0.00000 0.00006 59 3PY 0.00017 0.00012 -0.00006 0.00000 -0.00002 60 3PZ 0.00000 0.00000 0.00000 0.00017 0.00000 61 7 N 1S 0.00000 0.00001 0.00001 0.00000 0.00000 62 2S -0.00001 -0.00025 -0.00011 0.00000 0.00000 63 2PX -0.00020 -0.00079 0.00008 0.00000 0.00000 64 2PY -0.00008 0.00008 -0.00022 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 -0.00061 0.00000 66 3S -0.00159 -0.00037 -0.00015 0.00000 -0.00001 67 3PX -0.00097 -0.00087 -0.00048 0.00000 0.00006 68 3PY -0.00041 -0.00048 -0.00007 0.00000 -0.00012 69 3PZ 0.00000 0.00000 0.00000 -0.00375 0.00000 70 4XX 0.00000 0.00010 -0.00003 0.00000 0.00000 71 4YY 0.00003 -0.00004 0.00003 0.00000 0.00000 72 4ZZ 0.00000 -0.00003 -0.00001 0.00000 0.00000 73 4XY -0.00002 0.00002 0.00001 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00001 0.00000 76 8 H 1S 0.00001 0.00006 0.00003 0.00000 0.00000 77 2S 0.00009 0.00043 0.00018 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 9 N 1S 0.00020 0.00000 0.00024 0.00000 0.00000 82 2S -0.00370 -0.00002 -0.00242 0.00000 -0.00062 83 2PX 0.00007 0.00724 0.00001 0.00000 0.00000 84 2PY 0.01086 0.00035 0.00381 0.00000 -0.00147 85 2PZ 0.00000 0.00000 0.00000 0.01371 0.00000 86 3S -0.00960 -0.00004 -0.00561 0.00000 -0.00323 87 3PX 0.00017 0.00902 0.00003 0.00000 0.00000 88 3PY 0.01756 0.00037 0.00097 0.00000 -0.00376 89 3PZ 0.00000 0.00000 0.00000 0.03416 0.00000 90 4XX -0.00054 0.00000 -0.00014 0.00000 0.00004 91 4YY 0.00108 0.00001 -0.00002 0.00000 0.00004 92 4ZZ 0.00015 0.00000 0.00026 0.00000 0.00001 93 4XY -0.00001 0.00006 0.00000 0.00000 0.00000 94 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 4YZ 0.00000 0.00000 0.00000 0.00018 0.00000 96 10 H 1S -0.00403 0.00089 -0.00333 0.00000 0.00002 97 2S -0.00644 0.00118 -0.00428 0.00000 0.00046 98 3PX -0.00007 0.00001 -0.00008 0.00000 0.00000 99 3PY 0.00005 0.00017 0.00007 0.00000 -0.00001 100 3PZ 0.00000 0.00000 0.00000 0.00014 0.00000 101 11 N 1S 0.00020 0.00019 0.00005 0.00000 -0.00038 102 2S -0.00370 -0.00171 -0.00072 0.00000 0.00536 103 2PX 0.00785 0.00021 0.00766 0.00000 0.00202 104 2PY 0.00310 0.00236 0.00117 0.00000 0.00496 105 2PZ 0.00000 0.00000 0.00000 0.01372 0.00000 106 3S -0.00959 -0.00395 -0.00170 0.00000 0.00698 107 3PX 0.01199 0.00009 0.00730 0.00000 0.00094 108 3PY 0.00575 0.00199 0.00102 0.00000 0.00332 109 3PZ 0.00000 0.00000 0.00000 0.03417 0.00000 110 4XX 0.00127 -0.00010 0.00025 0.00000 0.00014 111 4YY -0.00077 -0.00015 -0.00008 0.00000 -0.00036 112 4ZZ 0.00015 0.00026 0.00000 0.00000 -0.00005 113 4XY 0.00003 0.00000 -0.00001 0.00000 -0.00009 114 4XZ 0.00000 0.00000 0.00000 0.00014 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00004 0.00000 116 12 H 1S -0.00403 -0.00268 0.00024 0.00000 -0.00017 117 2S -0.00644 -0.00347 0.00037 0.00000 -0.00129 118 3PX 0.00007 0.00000 0.00023 0.00000 0.00000 119 3PY -0.00009 -0.00007 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00014 0.00000 51 52 53 54 55 51 4YY 0.00357 52 4ZZ -0.00013 0.00100 53 4XY 0.00000 0.00000 0.00337 54 4XZ 0.00000 0.00000 0.00000 0.00097 55 4YZ 0.00000 0.00000 0.00000 0.00000 0.00140 56 6 H 1S -0.00079 -0.00022 0.00425 0.00000 0.00000 57 2S -0.00267 0.00021 0.00201 0.00000 0.00000 58 3PX -0.00003 -0.00001 0.00005 0.00000 0.00000 59 3PY 0.00000 -0.00001 0.00001 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 -0.00003 -0.00001 61 7 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.00001 0.00002 0.00001 0.00000 0.00000 67 3PX -0.00007 0.00002 -0.00005 0.00000 0.00000 68 3PY 0.00004 0.00001 0.00002 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 -0.00001 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 8 H 1S 0.00000 0.00000 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 9 N 1S -0.00059 0.00000 0.00000 0.00000 0.00000 82 2S 0.00804 -0.00030 -0.00002 0.00000 0.00000 83 2PX 0.00007 0.00000 0.00384 0.00000 0.00000 84 2PY 0.00971 -0.00072 0.00002 0.00000 0.00000 85 2PZ 0.00000 0.00000 0.00000 0.00001 0.00428 86 3S 0.01053 -0.00143 0.00000 0.00000 0.00000 87 3PX 0.00004 0.00000 0.00280 0.00000 0.00000 88 3PY 0.00519 -0.00200 0.00001 0.00000 0.00000 89 3PZ 0.00000 0.00000 0.00000 0.00001 0.00512 90 4XX -0.00015 0.00001 0.00000 0.00000 0.00000 91 4YY -0.00009 -0.00003 0.00000 0.00000 0.00000 92 4ZZ -0.00011 0.00001 0.00000 0.00000 0.00000 93 4XY -0.00001 0.00000 -0.00037 0.00000 0.00000 94 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00002 96 10 H 1S -0.00007 0.00000 0.00032 0.00000 0.00000 97 2S -0.00101 0.00011 0.00059 0.00000 0.00000 98 3PX 0.00001 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00003 0.00000 0.00001 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 101 11 N 1S 0.00004 0.00000 -0.00024 0.00000 0.00000 102 2S -0.00078 -0.00030 0.00283 0.00000 0.00000 103 2PX -0.00081 -0.00059 0.00574 0.00000 0.00000 104 2PY 0.00023 -0.00013 0.00002 0.00000 0.00000 105 2PZ 0.00000 0.00000 0.00000 0.00341 0.00088 106 3S -0.00186 -0.00143 0.00219 0.00000 0.00000 107 3PX -0.00062 -0.00164 0.00109 0.00000 0.00000 108 3PY -0.00065 -0.00036 0.00022 0.00000 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00399 0.00114 110 4XX -0.00009 -0.00001 -0.00018 0.00000 0.00000 111 4YY 0.00006 0.00001 0.00000 0.00000 0.00000 112 4ZZ 0.00000 0.00001 -0.00006 0.00000 0.00000 113 4XY -0.00001 -0.00002 -0.00001 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00004 115 4YZ 0.00000 0.00000 0.00000 0.00002 0.00000 116 12 H 1S 0.00024 0.00000 0.00020 0.00000 0.00000 117 2S 0.00121 0.00011 0.00011 0.00000 0.00000 118 3PX -0.00001 0.00000 0.00002 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00002 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 6 H 1S 0.21117 57 2S 0.14969 0.26854 58 3PX 0.00000 0.00000 0.00028 59 3PY 0.00000 0.00000 0.00000 0.00013 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00003 61 7 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00000 0.00006 0.00000 0.00000 0.00000 67 3PX 0.00000 -0.00008 0.00000 0.00000 0.00000 68 3PY 0.00000 -0.00003 0.00000 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 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 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00001 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 9 N 1S 0.00000 0.00010 0.00000 0.00000 0.00000 82 2S -0.00003 -0.00170 0.00000 0.00000 0.00000 83 2PX -0.00003 -0.00167 0.00000 0.00000 0.00000 84 2PY -0.00010 -0.00532 0.00000 0.00000 0.00000 85 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 3S -0.00123 -0.00864 -0.00001 0.00003 0.00000 87 3PX -0.00086 -0.00516 0.00000 0.00000 0.00000 88 3PY -0.00122 -0.01217 0.00001 0.00008 0.00000 89 3PZ 0.00000 0.00000 0.00000 0.00000 0.00004 90 4XX 0.00000 0.00002 0.00000 0.00000 0.00000 91 4YY 0.00002 0.00018 0.00000 0.00000 0.00000 92 4ZZ 0.00000 0.00005 0.00000 0.00000 0.00000 93 4XY 0.00003 0.00027 0.00000 0.00000 0.00000 94 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 10 H 1S -0.00001 -0.00090 0.00000 0.00000 0.00000 97 2S -0.00023 -0.00221 0.00000 -0.00001 0.00000 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 -0.00008 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 11 N 1S 0.00000 0.00010 0.00000 0.00000 0.00000 102 2S -0.00003 -0.00170 0.00000 0.00000 0.00000 103 2PX -0.00012 -0.00697 0.00000 0.00000 0.00000 104 2PY 0.00000 -0.00002 0.00000 0.00000 0.00000 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 3S -0.00123 -0.00864 0.00002 0.00000 0.00000 107 3PX -0.00207 -0.01726 0.00009 0.00000 0.00000 108 3PY -0.00002 -0.00007 0.00000 -0.00001 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.00004 110 4XX 0.00005 0.00069 0.00000 0.00000 0.00000 111 4YY 0.00000 -0.00022 0.00000 0.00000 0.00000 112 4ZZ 0.00000 0.00005 0.00000 0.00000 0.00000 113 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S -0.00001 -0.00090 0.00000 0.00000 0.00000 117 2S -0.00023 -0.00221 0.00000 -0.00001 0.00000 118 3PX 0.00000 -0.00008 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 61 62 63 64 65 61 7 N 1S 2.06026 62 2S -0.02569 0.38289 63 2PX 0.00000 0.00000 0.50917 64 2PY 0.00000 0.00000 0.00000 0.53517 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.57226 66 3S -0.03114 0.30353 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.11339 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 0.11614 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.22453 70 4XX -0.00074 -0.00330 0.00000 0.00000 0.00000 71 4YY -0.00076 -0.00309 0.00000 0.00000 0.00000 72 4ZZ -0.00055 -0.00793 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 8 H 1S -0.00192 0.02938 0.06780 0.02836 0.00000 77 2S -0.00033 0.00213 0.02640 0.01104 0.00000 78 3PX -0.00032 0.00378 0.00070 0.00325 0.00000 79 3PY -0.00013 0.00158 0.00325 -0.00006 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00275 81 9 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 82 2S 0.00000 -0.00001 -0.00003 0.00000 0.00000 83 2PX 0.00000 -0.00003 -0.00011 0.00000 0.00000 84 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 86 3S 0.00001 -0.00031 -0.00117 -0.00007 0.00000 87 3PX 0.00005 -0.00111 -0.00192 -0.00011 0.00000 88 3PY 0.00000 0.00000 0.00004 0.00038 0.00000 89 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00093 90 4XX 0.00000 0.00001 0.00005 0.00000 0.00000 91 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 92 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 94 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S 0.00000 0.00004 0.00017 0.00000 0.00000 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 11 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 -0.00001 -0.00001 -0.00002 0.00000 103 2PX 0.00000 -0.00001 -0.00001 -0.00002 0.00000 104 2PY 0.00000 -0.00002 -0.00001 -0.00007 0.00000 105 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 106 3S 0.00001 -0.00031 -0.00082 -0.00043 0.00000 107 3PX 0.00000 -0.00017 -0.00022 0.00047 0.00000 108 3PY 0.00005 -0.00094 -0.00069 -0.00118 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00093 110 4XX 0.00000 0.00000 0.00000 -0.00001 0.00000 111 4YY 0.00000 0.00001 0.00000 0.00003 0.00000 112 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4XY 0.00000 0.00000 0.00000 0.00002 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00004 0.00001 0.00016 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 66 67 68 69 70 66 3S 0.41238 67 3PX 0.00000 0.09587 68 3PY 0.00000 0.00000 0.09653 69 3PZ 0.00000 0.00000 0.00000 0.32849 70 4XX -0.00320 0.00000 0.00000 0.00000 0.00054 71 4YY -0.00345 0.00000 0.00000 0.00000 0.00000 72 4ZZ -0.00826 0.00000 0.00000 0.00000 0.00006 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 8 H 1S 0.04684 0.05021 0.02101 0.00000 0.00155 77 2S 0.00342 0.03207 0.01342 0.00000 0.00147 78 3PX 0.00252 -0.00003 0.00079 0.00000 0.00001 79 3PY 0.00105 0.00079 0.00052 0.00000 -0.00004 80 3PZ 0.00000 0.00000 0.00000 0.00334 0.00000 81 9 N 1S 0.00001 0.00005 0.00000 0.00000 0.00000 82 2S -0.00031 -0.00110 -0.00001 0.00000 0.00001 83 2PX -0.00131 -0.00204 -0.00003 0.00000 0.00005 84 2PY 0.00007 0.00011 0.00036 0.00000 0.00000 85 2PZ 0.00000 0.00000 0.00000 -0.00093 0.00000 86 3S -0.00109 -0.00371 -0.00026 0.00000 0.00030 87 3PX -0.00421 -0.00414 -0.00026 0.00000 0.00052 88 3PY 0.00024 0.00028 0.00205 0.00000 0.00001 89 3PZ 0.00000 0.00000 0.00000 -0.00674 0.00000 90 4XX 0.00031 0.00056 -0.00001 0.00000 0.00000 91 4YY -0.00005 -0.00010 0.00000 0.00000 0.00000 92 4ZZ -0.00001 -0.00004 0.00000 0.00000 0.00000 93 4XY 0.00000 0.00000 -0.00003 0.00000 0.00000 94 4XZ 0.00000 0.00000 0.00000 0.00011 0.00000 95 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 10 H 1S 0.00004 0.00010 0.00000 0.00000 0.00000 97 2S 0.00057 0.00130 0.00003 0.00000 -0.00002 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 11 N 1S 0.00001 0.00002 0.00003 0.00000 0.00000 102 2S -0.00031 -0.00029 -0.00082 0.00000 0.00000 103 2PX 0.00030 -0.00014 0.00082 0.00000 0.00000 104 2PY -0.00155 -0.00034 -0.00195 0.00000 0.00000 105 2PZ 0.00000 0.00000 0.00000 -0.00093 0.00000 106 3S -0.00109 -0.00284 -0.00113 0.00000 -0.00001 107 3PX 0.00119 0.00012 0.00282 0.00000 -0.00001 108 3PY -0.00516 -0.00149 -0.00352 0.00000 0.00002 109 3PZ 0.00000 0.00000 0.00000 -0.00674 0.00000 110 4XX -0.00005 0.00003 -0.00013 0.00000 0.00000 111 4YY 0.00022 0.00000 0.00039 0.00000 0.00000 112 4ZZ -0.00001 0.00001 -0.00004 0.00000 0.00000 113 4XY 0.00008 0.00000 0.00013 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00006 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00005 0.00000 116 12 H 1S 0.00004 0.00000 0.00010 0.00000 0.00000 117 2S 0.00057 0.00008 0.00126 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 71 72 73 74 75 71 4YY 0.00047 72 4ZZ 0.00009 0.00060 73 4XY 0.00000 0.00000 0.00069 74 4XZ 0.00000 0.00000 0.00000 0.00007 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00010 76 8 H 1S -0.00064 -0.00103 0.00236 0.00000 0.00000 77 2S -0.00033 -0.00096 0.00032 0.00000 0.00000 78 3PX -0.00007 -0.00007 0.00005 0.00000 0.00000 79 3PY 0.00000 -0.00003 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 -0.00002 -0.00001 81 9 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 82 2S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 3S -0.00005 -0.00001 0.00001 0.00000 0.00000 87 3PX -0.00008 -0.00003 0.00001 0.00000 0.00000 88 3PY 0.00000 0.00000 -0.00004 0.00000 0.00000 89 3PZ 0.00000 0.00000 0.00000 0.00012 0.00000 90 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 91 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 92 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 94 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 11 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00001 0.00000 0.00001 0.00000 0.00000 103 2PX 0.00001 0.00000 0.00001 0.00000 0.00000 104 2PY 0.00002 0.00000 0.00001 0.00000 0.00000 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 3S 0.00015 -0.00001 0.00012 0.00000 0.00000 107 3PX 0.00007 -0.00002 0.00004 0.00000 0.00000 108 3PY 0.00021 -0.00001 0.00009 0.00000 0.00000 109 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00013 110 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 111 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 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 76 77 78 79 80 76 8 H 1S 0.21647 77 2S 0.07940 0.07786 78 3PX 0.00000 0.00000 0.00091 79 3PY 0.00000 0.00000 0.00000 0.00071 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00058 81 9 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 82 2S 0.00000 0.00004 0.00000 0.00000 0.00000 83 2PX 0.00000 0.00016 0.00000 0.00000 0.00000 84 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 85 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 3S 0.00004 0.00057 0.00000 0.00000 0.00000 87 3PX 0.00009 0.00124 0.00000 0.00000 0.00000 88 3PY 0.00001 0.00009 0.00000 0.00000 0.00000 89 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4XX 0.00000 -0.00002 0.00000 0.00000 0.00000 91 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 92 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 94 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S 0.00000 -0.00010 0.00000 0.00000 0.00000 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 11 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00004 0.00000 0.00000 0.00000 103 2PX 0.00000 0.00006 0.00000 0.00000 0.00000 104 2PY 0.00000 0.00011 0.00000 0.00000 0.00000 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 3S 0.00004 0.00057 0.00000 0.00000 0.00000 107 3PX 0.00005 0.00055 0.00000 0.00000 0.00000 108 3PY 0.00006 0.00079 0.00000 0.00000 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 111 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 112 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 -0.00010 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 81 82 83 84 85 81 9 N 1S 2.06026 82 2S -0.02569 0.38289 83 2PX 0.00000 0.00000 0.50365 84 2PY 0.00000 0.00000 0.00000 0.54070 85 2PZ 0.00000 0.00000 0.00000 0.00000 0.57227 86 3S -0.03114 0.30353 0.00000 0.00000 0.00000 87 3PX 0.00000 0.00000 0.11279 0.00000 0.00000 88 3PY 0.00000 0.00000 0.00000 0.11672 0.00000 89 3PZ 0.00000 0.00000 0.00000 0.00000 0.22453 90 4XX -0.00073 -0.00334 0.00000 0.00000 0.00000 91 4YY -0.00076 -0.00304 0.00000 0.00000 0.00000 92 4ZZ -0.00055 -0.00793 0.00000 0.00000 0.00000 93 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 94 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 10 H 1S -0.00192 0.02938 0.07619 0.01997 0.00000 97 2S -0.00033 0.00212 0.02967 0.00778 0.00000 98 3PX -0.00036 0.00425 0.00153 0.00257 0.00000 99 3PY -0.00009 0.00111 0.00257 0.00046 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00275 101 11 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 -0.00001 -0.00001 -0.00002 0.00000 103 2PX 0.00000 -0.00001 -0.00001 -0.00002 0.00000 104 2PY 0.00000 -0.00002 -0.00002 -0.00006 0.00000 105 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 106 3S 0.00001 -0.00031 -0.00100 -0.00025 0.00000 107 3PX 0.00001 -0.00026 -0.00051 0.00060 0.00000 108 3PY 0.00004 -0.00085 -0.00071 -0.00099 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00093 110 4XX 0.00000 0.00000 0.00000 -0.00001 0.00000 111 4YY 0.00000 0.00001 0.00000 0.00002 0.00000 112 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4XY 0.00000 0.00001 0.00000 0.00003 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00004 0.00003 0.00015 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 86 87 88 89 90 86 3S 0.41241 87 3PX 0.00000 0.09572 88 3PY 0.00000 0.00000 0.09667 89 3PZ 0.00000 0.00000 0.00000 0.32849 90 4XX -0.00315 0.00000 0.00000 0.00000 0.00063 91 4YY -0.00350 0.00000 0.00000 0.00000 -0.00002 92 4ZZ -0.00826 0.00000 0.00000 0.00000 0.00005 93 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 94 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 10 H 1S 0.04684 0.05643 0.01479 0.00000 0.00226 97 2S 0.00341 0.03605 0.00945 0.00000 0.00189 98 3PX 0.00283 0.00002 0.00062 0.00000 0.00002 99 3PY 0.00074 0.00062 0.00080 0.00000 -0.00002 100 3PZ 0.00000 0.00000 0.00000 0.00334 0.00000 101 11 N 1S 0.00001 0.00002 0.00003 0.00000 0.00000 102 2S -0.00031 -0.00039 -0.00071 0.00000 0.00000 103 2PX 0.00027 -0.00030 0.00087 0.00000 0.00000 104 2PY -0.00151 -0.00043 -0.00175 0.00000 0.00000 105 2PZ 0.00000 0.00000 0.00000 -0.00093 0.00000 106 3S -0.00109 -0.00343 -0.00053 0.00000 0.00002 107 3PX 0.00110 -0.00060 0.00326 0.00000 0.00001 108 3PY -0.00506 -0.00158 -0.00315 0.00000 0.00005 109 3PZ 0.00000 0.00000 0.00000 -0.00674 0.00000 110 4XX -0.00004 0.00004 -0.00012 0.00000 0.00000 111 4YY 0.00018 0.00003 0.00029 0.00000 0.00000 112 4ZZ -0.00001 0.00001 -0.00004 0.00000 0.00000 113 4XY 0.00011 0.00001 0.00017 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00008 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00004 0.00000 116 12 H 1S 0.00004 0.00001 0.00009 0.00000 0.00000 117 2S 0.00057 0.00015 0.00118 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 91 92 93 94 95 91 4YY 0.00052 92 4ZZ 0.00010 0.00060 93 4XY 0.00000 0.00000 0.00060 94 4XZ 0.00000 0.00000 0.00000 0.00007 95 4YZ 0.00000 0.00000 0.00000 0.00000 0.00010 96 10 H 1S -0.00085 -0.00103 0.00187 0.00000 0.00000 97 2S -0.00067 -0.00096 0.00025 0.00000 0.00000 98 3PX -0.00007 -0.00008 0.00004 0.00000 0.00000 99 3PY 0.00000 -0.00002 -0.00002 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 -0.00003 -0.00001 101 11 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 0.00001 0.00000 0.00000 103 2PX 0.00000 0.00000 0.00002 0.00000 0.00000 104 2PY 0.00001 0.00000 0.00001 0.00000 0.00000 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 3S 0.00010 -0.00001 0.00014 0.00000 0.00000 107 3PX 0.00004 -0.00003 0.00009 0.00000 0.00000 108 3PY 0.00015 -0.00001 0.00008 0.00000 0.00000 109 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00012 110 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 111 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S -0.00001 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 96 97 98 99 100 96 10 H 1S 0.21648 97 2S 0.07940 0.07788 98 3PX 0.00000 0.00000 0.00095 99 3PY 0.00000 0.00000 0.00000 0.00066 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00058 101 11 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00004 0.00000 0.00000 0.00000 103 2PX 0.00000 0.00008 0.00000 0.00000 0.00000 104 2PY 0.00000 0.00009 0.00000 0.00000 0.00000 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 3S 0.00004 0.00057 0.00000 0.00000 0.00000 107 3PX 0.00006 0.00068 0.00000 0.00000 0.00000 108 3PY 0.00005 0.00065 0.00000 0.00000 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 111 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 112 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 -0.00010 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 101 102 103 104 105 101 11 N 1S 2.06025 102 2S -0.02569 0.38290 103 2PX 0.00000 0.00000 0.55370 104 2PY 0.00000 0.00000 0.00000 0.49065 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.57226 106 3S -0.03114 0.30352 0.00000 0.00000 0.00000 107 3PX 0.00000 0.00000 0.11810 0.00000 0.00000 108 3PY 0.00000 0.00000 0.00000 0.11142 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.22453 110 4XX -0.00077 -0.00293 0.00000 0.00000 0.00000 111 4YY -0.00072 -0.00345 0.00000 0.00000 0.00000 112 4ZZ -0.00055 -0.00793 0.00000 0.00000 0.00000 113 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S -0.00192 0.02938 0.00025 0.09592 0.00000 117 2S -0.00033 0.00212 0.00010 0.03735 0.00000 118 3PX 0.00000 0.00001 0.00261 0.00004 0.00000 119 3PY -0.00045 0.00535 0.00004 0.00444 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00275 106 107 108 109 110 106 3S 0.41236 107 3PX 0.00000 0.09700 108 3PY 0.00000 0.00000 0.09539 109 3PZ 0.00000 0.00000 0.00000 0.32848 110 4XX -0.00363 0.00000 0.00000 0.00000 0.00074 111 4YY -0.00302 0.00000 0.00000 0.00000 -0.00011 112 4ZZ -0.00826 0.00000 0.00000 0.00000 0.00012 113 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S 0.04684 0.00018 0.07104 0.00000 -0.00102 117 2S 0.00341 0.00012 0.04537 0.00000 -0.00145 118 3PX 0.00001 0.00170 0.00001 0.00000 0.00000 119 3PY 0.00356 0.00001 0.00035 0.00000 -0.00005 120 3PZ 0.00000 0.00000 0.00000 0.00334 0.00000 111 112 113 114 115 111 4YY 0.00092 112 4ZZ 0.00003 0.00060 113 4XY 0.00000 0.00000 0.00025 114 4XZ 0.00000 0.00000 0.00000 0.00011 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00005 116 12 H 1S 0.00427 -0.00103 0.00003 0.00000 0.00000 117 2S 0.00291 -0.00096 0.00000 0.00000 0.00000 118 3PX 0.00000 0.00000 -0.00005 0.00000 0.00000 119 3PY 0.00006 -0.00010 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 116 117 118 119 120 116 12 H 1S 0.21647 117 2S 0.07940 0.07787 118 3PX 0.00000 0.00000 0.00056 119 3PY 0.00000 0.00000 0.00000 0.00105 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00058 Gross orbital populations: 1 1 1 B 1S 1.99177 2 2S 0.54678 3 2PX 0.63646 4 2PY 0.60941 5 2PZ 0.25169 6 3S 0.24547 7 3PX 0.10256 8 3PY 0.05588 9 3PZ 0.16725 10 4XX 0.02549 11 4YY 0.02934 12 4ZZ -0.02133 13 4XY 0.03019 14 4XZ 0.00774 15 4YZ 0.01407 16 2 H 1S 0.52872 17 2S 0.55192 18 3PX 0.00415 19 3PY 0.00140 20 3PZ 0.00052 21 3 B 1S 1.99177 22 2S 0.54677 23 2PX 0.59992 24 2PY 0.64594 25 2PZ 0.25168 26 3S 0.24551 27 3PX 0.03952 28 3PY 0.11892 29 3PZ 0.16730 30 4XX 0.02928 31 4YY 0.02272 32 4ZZ -0.02133 33 4XY 0.03304 34 4XZ 0.01629 35 4YZ 0.00553 36 4 H 1S 0.52872 37 2S 0.55191 38 3PX 0.00043 39 3PY 0.00512 40 3PZ 0.00052 41 5 B 1S 1.99177 42 2S 0.54678 43 2PX 0.63243 44 2PY 0.61347 45 2PZ 0.25171 46 3S 0.24543 47 3PX 0.09557 48 3PY 0.06282 49 3PZ 0.16723 50 4XX 0.02646 51 4YY 0.02916 52 4ZZ -0.02133 53 4XY 0.02943 54 4XZ 0.00869 55 4YZ 0.01313 56 6 H 1S 0.52872 57 2S 0.55192 58 3PX 0.00374 59 3PY 0.00181 60 3PZ 0.00052 61 7 N 1S 1.99164 62 2S 0.77182 63 2PX 0.83060 64 2PY 0.86371 65 2PZ 0.86379 66 3S 0.79853 67 3PX 0.34567 68 3PY 0.33957 69 3PZ 0.68623 70 4XX -0.00561 71 4YY -0.00529 72 4ZZ -0.01870 73 4XY 0.00725 74 4XZ 0.00073 75 4YZ 0.00096 76 8 H 1S 0.52088 77 2S 0.20148 78 3PX 0.01184 79 3PY 0.00844 80 3PZ 0.00700 81 9 N 1S 1.99164 82 2S 0.77183 83 2PX 0.82356 84 2PY 0.87074 85 2PZ 0.86381 86 3S 0.79853 87 3PX 0.34693 88 3PY 0.33825 89 3PZ 0.68621 90 4XX -0.00524 91 4YY -0.00478 92 4ZZ -0.01870 93 4XY 0.00637 94 4XZ 0.00068 95 4YZ 0.00101 96 10 H 1S 0.52088 97 2S 0.20149 98 3PX 0.01256 99 3PY 0.00772 100 3PZ 0.00700 101 11 N 1S 1.99164 102 2S 0.77183 103 2PX 0.88730 104 2PY 0.80701 105 2PZ 0.86379 106 3S 0.79849 107 3PX 0.33520 108 3PY 0.35000 109 3PZ 0.68622 110 4XX -0.00297 111 4YY -0.00375 112 4ZZ -0.01870 113 4XY 0.00308 114 4XZ 0.00113 115 4YZ 0.00056 116 12 H 1S 0.52088 117 2S 0.20148 118 3PX 0.00602 119 3PY 0.01426 120 3PZ 0.00700 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 B 3.477788 0.383121 -0.009038 0.002907 -0.009048 0.002909 2 H 0.383121 0.779544 0.002906 -0.000098 0.002908 -0.000098 3 B -0.009038 0.002906 3.477833 0.383131 -0.009049 0.002908 4 H 0.002907 -0.000098 0.383131 0.779530 0.002907 -0.000098 5 B -0.009048 0.002908 -0.009049 0.002907 3.477699 0.383130 6 H 0.002909 -0.000098 0.002908 -0.000098 0.383130 0.779553 7 N 0.460235 -0.037306 0.460262 -0.037310 -0.017039 -0.000062 8 H -0.030049 -0.003448 -0.030049 -0.003449 0.000833 0.000008 9 N -0.017063 -0.000062 0.460238 -0.037315 0.460213 -0.037319 10 H 0.000834 0.000008 -0.030062 -0.003447 -0.030044 -0.003447 11 N 0.460244 -0.037312 -0.017061 -0.000062 0.460265 -0.037313 12 H -0.030058 -0.003448 0.000834 0.000008 -0.030048 -0.003449 7 8 9 10 11 12 1 B 0.460235 -0.030049 -0.017063 0.000834 0.460244 -0.030058 2 H -0.037306 -0.003448 -0.000062 0.000008 -0.037312 -0.003448 3 B 0.460262 -0.030049 0.460238 -0.030062 -0.017061 0.000834 4 H -0.037310 -0.003449 -0.037315 -0.003447 -0.000062 0.000008 5 B -0.017039 0.000833 0.460213 -0.030044 0.460265 -0.030048 6 H -0.000062 0.000008 -0.037319 -0.003447 -0.037313 -0.003449 7 N 6.334784 0.356197 -0.026677 0.002244 -0.026684 0.002245 8 H 0.356197 0.455318 0.002246 -0.000108 0.002245 -0.000108 9 N -0.026677 0.002246 6.334810 0.356183 -0.026642 0.002245 10 H 0.002244 -0.000108 0.356183 0.455350 0.002244 -0.000108 11 N -0.026684 0.002245 -0.026642 0.002244 6.334726 0.356186 12 H 0.002245 -0.000108 0.002245 -0.000108 0.356186 0.455336 Mulliken charges: 1 1 B 0.307218 2 H -0.086715 3 B 0.307146 4 H -0.086702 5 B 0.307272 6 H -0.086719 7 N -0.470889 8 H 0.250365 9 N -0.470856 10 H 0.250352 11 N -0.470837 12 H 0.250364 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.220504 3 B 0.220444 5 B 0.220553 7 N -0.220524 9 N -0.220504 11 N -0.220473 APT charges: 1 1 B 0.837869 2 H -0.206377 3 B 0.837956 4 H -0.206354 5 B 0.838059 6 H -0.206410 7 N -0.820168 8 H 0.188822 9 N -0.820526 10 H 0.188787 11 N -0.820515 12 H 0.188858 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 B 0.631491 3 B 0.631602 5 B 0.631650 7 N -0.631346 9 N -0.631739 11 N -0.631657 Electronic spatial extent (au): = 476.1805 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0004 Y= 0.0000 Z= 0.0048 Tot= 0.0048 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.2443 YY= -33.2441 ZZ= -36.8203 XY= 0.0004 XZ= 0.0024 YZ= -0.0016 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1919 YY= 1.1922 ZZ= -2.3841 XY= 0.0004 XZ= 0.0024 YZ= -0.0016 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.1692 YYY= -14.2227 ZZZ= 0.0010 XYY= -2.1720 XXY= 14.2240 XXZ= 0.0065 XZZ= 0.0002 YZZ= -0.0003 YYZ= 0.0126 XYZ= 0.0066 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -303.8470 YYYY= -303.8421 ZZZZ= -36.6031 XXXY= -0.0005 XXXZ= 0.0060 YYYX= 0.0031 YYYZ= -0.0248 ZZZX= -0.0007 ZZZY= 0.0004 XXYY= -101.2798 XXZZ= -61.7453 YYZZ= -61.7458 XXYZ= 0.0224 YYXZ= -0.0027 ZZXY= -0.0001 N-N= 1.977633094641D+02 E-N=-9.595304212967D+02 KE= 2.403815813399D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.315444 21.954808 2 O -14.315438 21.954797 3 O -14.315428 21.954790 4 O -6.746767 10.796208 5 O -6.746759 10.795092 6 O -6.746748 10.795164 7 O -0.888586 1.825048 8 O -0.835153 1.979314 9 O -0.835146 1.979304 10 O -0.551349 1.276438 11 O -0.524587 1.473373 12 O -0.524575 1.473346 13 O -0.433977 1.481337 14 O -0.433975 1.481382 15 O -0.432021 1.596736 16 O -0.386464 0.902866 17 O -0.361349 1.143127 18 O -0.319965 1.188342 19 O -0.319953 1.188378 20 O -0.275924 1.475464 21 O -0.275916 1.475475 22 V 0.024235 1.052992 23 V 0.024243 1.053001 24 V 0.089537 1.039713 25 V 0.118247 1.085490 26 V 0.118258 1.085490 27 V 0.125019 1.392315 28 V 0.168997 1.091874 29 V 0.196415 1.111710 30 V 0.196426 1.111718 31 V 0.242488 0.752657 32 V 0.271805 1.069660 33 V 0.271810 1.069657 34 V 0.287023 1.026936 35 V 0.345732 1.607344 36 V 0.345757 1.607554 37 V 0.421066 1.588848 38 V 0.455008 1.253748 39 V 0.455009 1.253707 40 V 0.479078 1.517024 41 V 0.479119 1.516964 42 V 0.500919 1.391398 43 V 0.553085 2.133278 44 V 0.553105 2.133230 45 V 0.636944 3.008361 46 V 0.670321 2.914175 47 V 0.763882 2.072971 48 V 0.763939 2.072727 49 V 0.790205 2.857722 50 V 0.790220 2.857686 51 V 0.837989 2.553165 52 V 0.837997 2.553357 53 V 0.874156 1.921855 54 V 0.880264 2.876178 55 V 0.885012 2.851907 56 V 0.889066 2.602052 57 V 0.889075 2.602084 58 V 1.020871 2.261295 59 V 1.072320 2.407288 60 V 1.072344 2.407365 61 V 1.093489 2.039250 62 V 1.110664 2.632068 63 V 1.129082 2.033195 64 V 1.209574 2.101166 65 V 1.209576 2.101167 66 V 1.247165 2.312887 67 V 1.247192 2.312979 68 V 1.308654 2.290913 69 V 1.308671 2.291615 70 V 1.310352 2.177656 71 V 1.421776 2.745374 72 V 1.421807 2.745427 73 V 1.498554 2.514644 74 V 1.662937 3.325906 75 V 1.744901 3.159588 76 V 1.744915 3.159546 77 V 1.802688 3.024254 78 V 1.802701 3.024036 79 V 1.847983 2.817967 80 V 1.847984 2.818010 81 V 1.914066 2.886513 82 V 1.932872 3.310664 83 V 1.932896 3.310661 84 V 1.989069 3.270075 85 V 2.148868 3.311434 86 V 2.148877 3.311439 87 V 2.299279 3.604280 88 V 2.325109 3.124378 89 V 2.330766 3.548089 90 V 2.330824 3.547991 91 V 2.347260 3.141217 92 V 2.347278 3.141368 93 V 2.356559 3.796418 94 V 2.377046 3.711572 95 V 2.377050 3.711581 96 V 2.441114 3.419619 97 V 2.472675 3.627644 98 V 2.496335 3.784109 99 V 2.496353 3.784112 100 V 2.598381 3.553955 101 V 2.598409 3.553989 102 V 2.711334 4.140864 103 V 2.711389 4.140880 104 V 2.735331 3.729430 105 V 2.900594 4.502880 106 V 2.900658 4.502535 107 V 2.901526 4.661045 108 V 3.113160 4.564128 109 V 3.148156 4.609089 110 V 3.148188 4.609153 111 V 3.152342 5.006020 112 V 3.442368 5.692088 113 V 3.442452 5.692456 114 V 3.565580 6.697032 115 V 3.629334 7.638053 116 V 3.629335 7.638100 117 V 4.020511 7.868269 118 V 4.166241 9.795722 119 V 4.166243 9.795687 120 V 4.313569 8.870381 Total kinetic energy from orbitals= 2.403815813399D+02 Exact polarizability: 62.441 0.000 62.439 0.004 -0.002 27.640 Approx polarizability: 84.817 0.001 84.815 0.001 -0.001 40.291 ******************************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: Borazine frequency and MOs Storage needed: 43764 in NPA, 58119 in NBO ( 805305552 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 B 1 S Cor( 1S) 1.99917 -6.65178 2 B 1 S Val( 2S) 0.62936 0.07009 3 B 1 S Ryd( 3S) 0.00092 0.77051 4 B 1 S Ryd( 4S) 0.00018 3.13980 5 B 1 px Val( 2p) 0.70176 0.19798 6 B 1 px Ryd( 3p) 0.00358 0.58593 7 B 1 py Val( 2p) 0.53738 0.19330 8 B 1 py Ryd( 3p) 0.00452 0.48506 9 B 1 pz Val( 2p) 0.37020 0.01429 10 B 1 pz Ryd( 3p) 0.00048 0.44323 11 B 1 dxy Ryd( 3d) 0.00155 2.17953 12 B 1 dxz Ryd( 3d) 0.00069 1.52295 13 B 1 dyz Ryd( 3d) 0.00105 1.56489 14 B 1 dx2y2 Ryd( 3d) 0.00172 2.10760 15 B 1 dz2 Ryd( 3d) 0.00050 1.90443 16 H 2 S Val( 1S) 1.07583 0.00995 17 H 2 S Ryd( 2S) 0.00025 0.73748 18 H 2 px Ryd( 2p) 0.00033 2.84609 19 H 2 py Ryd( 2p) 0.00009 2.51650 20 H 2 pz Ryd( 2p) 0.00001 2.22595 21 B 3 S Cor( 1S) 1.99917 -6.65177 22 B 3 S Val( 2S) 0.62936 0.07009 23 B 3 S Ryd( 3S) 0.00092 0.77042 24 B 3 S Ryd( 4S) 0.00018 3.13987 25 B 3 px Val( 2p) 0.47972 0.19165 26 B 3 px Ryd( 3p) 0.00485 0.44966 27 B 3 py Val( 2p) 0.75943 0.19963 28 B 3 py Ryd( 3p) 0.00325 0.62127 29 B 3 pz Val( 2p) 0.37022 0.01429 30 B 3 pz Ryd( 3p) 0.00048 0.44316 31 B 3 dxy Ryd( 3d) 0.00190 2.03216 32 B 3 dxz Ryd( 3d) 0.00117 1.57960 33 B 3 dyz Ryd( 3d) 0.00057 1.50825 34 B 3 dx2y2 Ryd( 3d) 0.00137 2.25498 35 B 3 dz2 Ryd( 3d) 0.00050 1.90440 36 H 4 S Val( 1S) 1.07583 0.00996 37 H 4 S Ryd( 2S) 0.00025 0.73748 38 H 4 px Ryd( 2p) 0.00001 2.40088 39 H 4 py Ryd( 2p) 0.00042 2.96172 40 H 4 pz Ryd( 2p) 0.00001 2.22595 41 B 5 S Cor( 1S) 1.99917 -6.65176 42 B 5 S Val( 2S) 0.62935 0.07013 43 B 5 S Ryd( 3S) 0.00092 0.77045 44 B 5 S Ryd( 4S) 0.00018 3.13985 45 B 5 px Val( 2p) 0.67725 0.19730 46 B 5 px Ryd( 3p) 0.00373 0.57091 47 B 5 py Val( 2p) 0.56194 0.19401 48 B 5 py Ryd( 3p) 0.00438 0.50016 49 B 5 pz Val( 2p) 0.37020 0.01431 50 B 5 pz Ryd( 3p) 0.00048 0.44323 51 B 5 dxy Ryd( 3d) 0.00146 2.21905 52 B 5 dxz Ryd( 3d) 0.00075 1.52923 53 B 5 dyz Ryd( 3d) 0.00100 1.55865 54 B 5 dx2y2 Ryd( 3d) 0.00181 2.06814 55 B 5 dz2 Ryd( 3d) 0.00050 1.90445 56 H 6 S Val( 1S) 1.07583 0.00996 57 H 6 S Ryd( 2S) 0.00025 0.73752 58 H 6 px Ryd( 2p) 0.00030 2.79690 59 H 6 py Ryd( 2p) 0.00013 2.56570 60 H 6 pz Ryd( 2p) 0.00001 2.22596 61 N 7 S Cor( 1S) 1.99943 -14.13057 62 N 7 S Val( 2S) 1.38319 -0.58955 63 N 7 S Ryd( 3S) 0.00034 1.59073 64 N 7 S Ryd( 4S) 0.00002 3.78970 65 N 7 px Val( 2p) 1.52028 -0.24054 66 N 7 px Ryd( 3p) 0.00195 1.24376 67 N 7 py Val( 2p) 1.56768 -0.26448 68 N 7 py Ryd( 3p) 0.00136 1.19192 69 N 7 pz Val( 2p) 1.62700 -0.22313 70 N 7 pz Ryd( 3p) 0.00005 0.82006 71 N 7 dxy Ryd( 3d) 0.00035 2.69983 72 N 7 dxz Ryd( 3d) 0.00006 1.95563 73 N 7 dyz Ryd( 3d) 0.00005 1.97182 74 N 7 dx2y2 Ryd( 3d) 0.00018 2.57370 75 N 7 dz2 Ryd( 3d) 0.00040 2.36155 76 H 8 S Val( 1S) 0.56575 0.16528 77 H 8 S Ryd( 2S) 0.00101 0.62903 78 H 8 px Ryd( 2p) 0.00048 2.92117 79 H 8 py Ryd( 2p) 0.00040 2.68245 80 H 8 pz Ryd( 2p) 0.00039 2.26812 81 N 9 S Cor( 1S) 1.99943 -14.13055 82 N 9 S Val( 2S) 1.38319 -0.58954 83 N 9 S Ryd( 3S) 0.00034 1.59065 84 N 9 S Ryd( 4S) 0.00002 3.78977 85 N 9 px Val( 2p) 1.51017 -0.23543 86 N 9 px Ryd( 3p) 0.00208 1.25479 87 N 9 py Val( 2p) 1.57775 -0.26957 88 N 9 py Ryd( 3p) 0.00124 1.18094 89 N 9 pz Val( 2p) 1.62700 -0.22312 90 N 9 pz Ryd( 3p) 0.00005 0.82008 91 N 9 dxy Ryd( 3d) 0.00031 2.66687 92 N 9 dxz Ryd( 3d) 0.00006 1.95218 93 N 9 dyz Ryd( 3d) 0.00005 1.97530 94 N 9 dx2y2 Ryd( 3d) 0.00023 2.60667 95 N 9 dz2 Ryd( 3d) 0.00040 2.36157 96 H 10 S Val( 1S) 0.56576 0.16528 97 H 10 S Ryd( 2S) 0.00101 0.62905 98 H 10 px Ryd( 2p) 0.00050 2.97196 99 H 10 py Ryd( 2p) 0.00039 2.63169 100 H 10 pz Ryd( 2p) 0.00039 2.26813 101 N 11 S Cor( 1S) 1.99943 -14.13056 102 N 11 S Val( 2S) 1.38319 -0.58955 103 N 11 S Ryd( 3S) 0.00034 1.59071 104 N 11 S Ryd( 4S) 0.00002 3.78975 105 N 11 px Val( 2p) 1.60146 -0.28155 106 N 11 px Ryd( 3p) 0.00094 1.15498 107 N 11 py Val( 2p) 1.48648 -0.22347 108 N 11 py Ryd( 3p) 0.00237 1.28079 109 N 11 pz Val( 2p) 1.62700 -0.22313 110 N 11 pz Ryd( 3p) 0.00005 0.82009 111 N 11 dxy Ryd( 3d) 0.00015 2.54368 112 N 11 dxz Ryd( 3d) 0.00004 1.98337 113 N 11 dyz Ryd( 3d) 0.00007 1.94409 114 N 11 dx2y2 Ryd( 3d) 0.00039 2.72987 115 N 11 dz2 Ryd( 3d) 0.00040 2.36156 116 H 12 S Val( 1S) 0.56576 0.16528 117 H 12 S Ryd( 2S) 0.00101 0.62905 118 H 12 px Ryd( 2p) 0.00035 2.51229 119 H 12 py Ryd( 2p) 0.00053 3.09135 120 H 12 pz Ryd( 2p) 0.00039 2.26812 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- B 1 0.74692 1.99917 2.23870 0.01521 4.25308 H 2 -0.07652 0.00000 1.07583 0.00069 1.07652 B 3 0.74689 1.99917 2.23874 0.01521 4.25311 H 4 -0.07652 0.00000 1.07583 0.00069 1.07652 B 5 0.74690 1.99917 2.23873 0.01521 4.25310 H 6 -0.07652 0.00000 1.07583 0.00069 1.07652 N 7 -1.10235 1.99943 6.09814 0.00478 8.10235 H 8 0.43196 0.00000 0.56575 0.00229 0.56804 N 9 -1.10233 1.99943 6.09812 0.00478 8.10233 H 10 0.43195 0.00000 0.56576 0.00229 0.56805 N 11 -1.10233 1.99943 6.09813 0.00478 8.10233 H 12 0.43196 0.00000 0.56576 0.00229 0.56804 ======================================================================= * Total * 0.00000 11.99579 29.93531 0.06890 42.00000 Natural Population -------------------------------------------------------- Core 11.99579 ( 99.9649% of 12) Valence 29.93531 ( 99.7844% of 30) Natural Minimal Basis 41.93110 ( 99.8360% of 42) Natural Rydberg Basis 0.06890 ( 0.1640% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- B 1 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) H 2 1S( 1.08) B 3 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) H 4 1S( 1.08) B 5 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) H 6 1S( 1.08) N 7 [core]2S( 1.38)2p( 4.71) H 8 1S( 0.57) N 9 [core]2S( 1.38)2p( 4.71) H 10 1S( 0.57) N 11 [core]2S( 1.38)2p( 4.71) H 12 1S( 0.57) 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 40.69801 1.30199 6 12 0 3 3 3 0.03 2(2) 1.90 40.69801 1.30199 6 12 0 3 3 3 0.03 3(1) 1.80 41.27956 0.72044 6 15 0 0 0 3 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 11.99579 ( 99.965% of 12) Valence Lewis 29.28376 ( 97.613% of 30) ================== ============================ Total Lewis 41.27956 ( 98.285% of 42) ----------------------------------------------------- Valence non-Lewis 0.67718 ( 1.612% of 42) Rydberg non-Lewis 0.04326 ( 0.103% of 42) ================== ============================ Total non-Lewis 0.72044 ( 1.715% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98670) BD ( 1) B 1 - H 2 ( 45.97%) 0.6780* B 1 s( 37.48%)p 1.67( 62.46%)d 0.00( 0.07%) -0.0007 0.6121 0.0129 -0.0016 -0.7031 0.0240 -0.3599 0.0123 0.0001 0.0000 0.0191 0.0000 0.0000 0.0138 -0.0098 ( 54.03%) 0.7350* H 2 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0171 0.0087 0.0000 2. (1.98437) BD ( 1) B 1 - N 7 ( 23.53%) 0.4851* B 1 s( 31.25%)p 2.19( 68.51%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 -0.0640 0.0336 -0.8232 -0.0471 0.0000 0.0000 -0.0102 0.0000 0.0000 0.0440 0.0206 ( 76.47%) 0.8745* N 7 s( 38.56%)p 1.59( 61.43%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.1004 0.0133 0.7772 -0.0087 0.0001 0.0000 -0.0017 0.0000 0.0000 0.0070 0.0085 3. (1.82087) BD ( 2) B 1 - N 7 ( 11.79%) 0.3433* B 1 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0002 0.0000 0.0000 0.0005 0.0000 -0.0001 0.0000 0.9976 -0.0314 0.0000 0.0127 0.0601 0.0000 0.0000 ( 88.21%) 0.9392* N 7 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 -0.0001 0.0000 0.0000 0.0003 0.0000 -0.0002 0.0000 1.0000 -0.0003 0.0000 0.0036 -0.0029 0.0000 0.0000 4. (1.98437) BD ( 1) B 1 - N 11 ( 23.53%) 0.4851* B 1 s( 31.25%)p 2.19( 68.51%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 -0.7052 -0.0185 0.4294 0.0548 0.0005 0.0000 0.0386 0.0000 0.0000 -0.0236 0.0206 ( 76.47%) 0.8745* N 11 s( 38.55%)p 1.59( 61.43%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.6891 0.0007 -0.3731 0.0159 0.0001 0.0000 0.0061 0.0000 0.0000 -0.0038 0.0085 5. (1.98670) BD ( 1) B 3 - H 4 ( 45.97%) 0.6780* B 3 s( 37.48%)p 1.67( 62.46%)d 0.00( 0.07%) -0.0007 0.6121 0.0129 -0.0016 0.0399 -0.0014 0.7888 -0.0269 0.0002 0.0000 0.0024 0.0000 0.0000 -0.0235 -0.0098 ( 54.03%) 0.7350* H 4 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 -0.0010 -0.0192 0.0000 6. (1.98437) BD ( 1) B 3 - N 7 ( 23.53%) 0.4851* B 3 s( 31.25%)p 2.19( 68.51%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.7245 -0.0567 -0.3960 0.0113 -0.0001 0.0000 0.0397 0.0000 0.0000 0.0216 -0.0206 ( 76.47%) 0.8745* N 7 s( 38.56%)p 1.59( 61.43%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.6676 -0.0134 0.4103 0.0085 -0.0001 0.0000 0.0063 0.0000 0.0000 0.0034 -0.0085 7. (1.98437) BD ( 1) B 3 - N 9 ( 23.53%) 0.4851* B 3 s( 31.25%)p 2.19( 68.51%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 0.6808 0.0576 -0.4671 0.0056 -0.0008 0.0000 -0.0432 -0.0001 0.0000 0.0132 -0.0206 ( 76.47%) 0.8745* N 9 s( 38.55%)p 1.59( 61.43%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 -0.6229 0.0142 0.4755 0.0071 -0.0003 0.0000 -0.0069 0.0000 0.0000 0.0021 -0.0085 8. (1.82089) BD ( 2) B 3 - N 9 ( 11.79%) 0.3433* B 3 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0004 0.0000 0.0000 0.0004 0.0001 -0.0006 0.0000 0.9976 -0.0315 -0.0001 0.0457 -0.0410 0.0000 0.0000 ( 88.21%) 0.9392* N 9 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 -0.0004 0.0000 0.0000 -0.0009 0.0000 -0.0001 0.0000 1.0000 -0.0003 0.0000 -0.0043 -0.0017 0.0000 0.0001 9. (1.98670) BD ( 1) B 5 - H 6 ( 45.97%) 0.6780* B 5 s( 37.48%)p 1.67( 62.46%)d 0.00( 0.07%) -0.0007 0.6120 0.0129 -0.0016 0.6632 -0.0226 -0.4289 0.0146 0.0008 0.0000 -0.0215 0.0000 0.0000 0.0097 -0.0098 ( 54.03%) 0.7350* H 6 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 -0.0161 0.0104 0.0000 10. (1.98437) BD ( 1) B 5 - N 9 ( 23.53%) 0.4851* B 5 s( 31.25%)p 2.19( 68.51%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 -0.0192 -0.0382 -0.8254 -0.0435 0.0006 0.0000 0.0011 0.0000 0.0001 0.0452 0.0206 ( 76.47%) 0.8745* N 9 s( 38.56%)p 1.59( 61.43%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 -0.0215 -0.0141 0.7833 -0.0073 -0.0002 0.0000 0.0002 0.0000 0.0000 0.0072 0.0085 11. (1.98437) BD ( 1) B 5 - N 11 ( 23.53%) 0.4851* B 5 s( 31.25%)p 2.19( 68.51%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.7449 -0.0240 -0.3561 -0.0526 -0.0007 0.0000 0.0331 0.0001 0.0000 0.0308 -0.0206 ( 76.47%) 0.8745* N 11 s( 38.56%)p 1.59( 61.43%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.7232 -0.0009 0.3016 -0.0159 0.0001 0.0000 0.0052 0.0000 0.0000 0.0049 -0.0085 12. (1.82088) BD ( 2) B 5 - N 11 ( 11.79%) 0.3433* B 5 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0003 0.0000 0.0000 -0.0011 0.0000 0.0006 -0.0001 0.9976 -0.0315 0.0000 -0.0584 -0.0191 0.0001 -0.0001 ( 88.21%) 0.9392* N 11 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 -0.0005 0.0000 0.0000 -0.0001 0.0000 0.0008 0.0000 1.0000 -0.0003 0.0000 0.0007 0.0046 0.0000 0.0001 13. (1.98494) BD ( 1) N 7 - H 8 ( 71.92%) 0.8481* N 7 s( 22.81%)p 3.38( 77.16%)d 0.00( 0.03%) 0.0002 -0.4775 0.0113 -0.0006 0.7375 0.0110 -0.4770 -0.0071 -0.0003 0.0000 0.0111 0.0000 0.0000 -0.0050 0.0119 ( 28.08%) 0.5299* H 8 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 -0.0248 0.0160 0.0000 14. (1.98494) BD ( 1) N 9 - H 10 ( 71.92%) 0.8481* N 9 s( 22.81%)p 3.38( 77.16%)d 0.00( 0.03%) -0.0002 0.4775 -0.0113 0.0006 0.7818 0.0116 0.4002 0.0059 0.0009 0.0000 0.0099 0.0001 0.0000 0.0071 -0.0119 ( 28.08%) 0.5299* H 10 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 -0.0263 -0.0135 -0.0001 15. (1.98494) BD ( 1) N 11 - H 12 ( 71.92%) 0.8481* N 11 s( 22.81%)p 3.38( 77.16%)d 0.00( 0.03%) 0.0002 -0.4775 0.0113 -0.0006 0.0444 0.0007 0.8772 0.0130 -0.0009 0.0000 -0.0012 0.0000 0.0001 0.0121 0.0119 ( 28.08%) 0.5299* H 12 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 -0.0015 -0.0295 0.0001 16. (1.99917) CR ( 1) B 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0008 0.0000 0.0000 -0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99917) CR ( 1) B 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0008 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99917) CR ( 1) B 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0008 0.0000 0.0000 0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99943) CR ( 1) N 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99943) CR ( 1) N 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99943) CR ( 1) N 11 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (0.00332) RY*( 1) B 1 s( 0.11%)p99.99( 80.11%)d99.99( 19.78%) 0.0000 -0.0053 0.0133 0.0300 0.0359 0.7959 0.0184 0.4073 0.0000 -0.0003 0.3587 0.0003 -0.0006 0.2586 -0.0479 23. (0.00272) RY*( 2) B 1 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 -0.0001 0.0000 0.0373 -0.4540 -0.0729 0.8871 0.0000 0.0006 0.0080 -0.0002 0.0006 -0.0110 0.0000 24. (0.00202) RY*( 3) B 1 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0008 0.0001 -0.0003 -0.0476 0.0167 0.0004 -0.4467 0.8933 -0.0002 0.0003 25. (0.00072) RY*( 4) B 1 s( 86.70%)p 0.03( 3.03%)d 0.12( 10.27%) 0.0000 0.0145 0.9310 0.0055 0.0265 -0.1526 0.0135 -0.0780 0.0000 0.0006 0.2589 0.0001 0.0001 0.1864 0.0306 26. (0.00042) RY*( 5) B 1 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0002 0.0000 -0.0263 -0.0084 0.0513 0.0163 0.0000 -0.0007 -0.5836 -0.0001 0.0004 0.8098 0.0000 27. (0.00021) RY*( 6) B 1 s( 86.75%)p 0.02( 1.83%)d 0.13( 11.42%) 0.0000 -0.0031 0.1350 0.9215 -0.0069 0.1203 -0.0035 0.0616 -0.0001 -0.0053 -0.2739 -0.0020 -0.0009 -0.1975 0.0136 28. (0.00012) RY*( 7) B 1 s( 0.00%)p 1.00( 63.33%)d 0.58( 36.66%) 0.0000 0.0000 -0.0001 0.0055 0.0000 0.0008 0.0000 -0.0002 0.0025 0.7958 -0.0013 0.5473 0.2590 -0.0003 -0.0004 29. (0.00000) RY*( 8) B 1 s( 26.28%)p 0.57( 15.00%)d 2.23( 58.72%) 30. (0.00000) RY*( 9) B 1 s( 0.00%)p 1.00( 36.79%)d 1.72( 63.21%) 31. (0.00001) RY*(10) B 1 s( 0.19%)p 1.20( 0.22%)d99.99( 99.59%) 32. (0.00026) RY*( 1) H 2 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 -0.0311 -0.0159 -0.0001 33. (0.00001) RY*( 2) H 2 s( 0.13%)p99.99( 99.87%) 34. (0.00001) RY*( 3) H 2 s( 0.03%)p99.99( 99.97%) 35. (0.00001) RY*( 4) H 2 s( 0.00%)p 1.00(100.00%) 36. (0.00332) RY*( 1) B 3 s( 0.11%)p99.99( 80.10%)d99.99( 19.79%) 0.0000 -0.0053 0.0133 0.0300 -0.0020 -0.0451 -0.0403 -0.8929 -0.0001 -0.0002 0.0445 0.0008 -0.0001 -0.4400 -0.0479 37. (0.00272) RY*( 2) B 3 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0001 0.0000 -0.0818 0.9953 0.0041 -0.0502 -0.0001 -0.0006 -0.0136 0.0012 0.0000 -0.0014 0.0000 38. (0.00202) RY*( 3) B 3 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 0.0000 0.0000 0.0000 0.0001 0.0001 -0.0011 0.0000 0.0009 -0.0476 0.0162 -0.0005 0.9969 -0.0597 0.0003 -0.0003 39. (0.00072) RY*( 4) B 3 s( 86.70%)p 0.03( 3.03%)d 0.12( 10.27%) 0.0000 0.0145 0.9310 0.0054 -0.0015 0.0086 -0.0297 0.1712 0.0000 0.0006 0.0324 0.0000 -0.0001 -0.3173 0.0306 40. (0.00042) RY*( 5) B 3 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0002 0.0001 -0.0576 -0.0184 0.0029 0.0010 0.0000 -0.0007 -0.9931 -0.0005 -0.0001 -0.1006 0.0001 41. (0.00021) RY*( 6) B 3 s( 86.75%)p 0.02( 1.83%)d 0.13( 11.42%) 0.0000 -0.0031 0.1350 0.9215 0.0004 -0.0068 0.0077 -0.1350 -0.0001 -0.0053 -0.0340 0.0001 0.0021 0.3359 0.0136 42. (0.00012) RY*( 7) B 3 s( 0.00%)p 1.00( 63.32%)d 0.58( 36.68%) 0.0000 0.0000 -0.0001 0.0054 0.0000 0.0005 0.0000 -0.0007 0.0026 0.7957 -0.0006 -0.0490 -0.6036 0.0012 -0.0004 43. (0.00000) RY*( 8) B 3 s( 0.00%)p 1.00( 36.80%)d 1.72( 63.20%) 44. (0.00000) RY*( 9) B 3 s( 26.29%)p 0.57( 14.96%)d 2.24( 58.75%) 45. (0.00001) RY*(10) B 3 s( 0.18%)p 1.48( 0.26%)d99.99( 99.56%) 46. (0.00026) RY*( 1) H 4 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 0.0017 0.0349 -0.0001 47. (0.00001) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 48. (0.00001) RY*( 3) H 4 s( 0.16%)p99.99( 99.84%) 49. (0.00001) RY*( 4) H 4 s( 0.00%)p 1.00(100.00%) 50. (0.00332) RY*( 1) B 5 s( 0.11%)p99.99( 80.11%)d99.99( 19.79%) 0.0000 -0.0053 0.0132 0.0299 -0.0339 -0.7507 0.0219 0.4857 0.0000 -0.0006 -0.4033 0.0002 -0.0001 0.1813 -0.0479 51. (0.00272) RY*( 2) B 5 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 -0.0444 0.5413 -0.0687 0.8367 0.0001 0.0000 -0.0055 0.0006 0.0009 -0.0124 0.0000 52. (0.00202) RY*( 3) B 5 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0006 -0.0001 0.0009 -0.0476 0.0156 0.0004 -0.5502 -0.8335 0.0009 0.0000 53. (0.00072) RY*( 4) B 5 s( 86.71%)p 0.03( 3.02%)d 0.12( 10.27%) 0.0000 0.0145 0.9310 0.0054 -0.0250 0.1438 0.0162 -0.0931 -0.0001 0.0011 -0.2909 -0.0003 0.0002 0.1310 0.0306 54. (0.00042) RY*( 5) B 5 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0001 -0.0001 -0.0313 -0.0099 -0.0484 -0.0154 0.0000 0.0000 -0.4095 -0.0005 -0.0008 -0.9103 0.0000 55. (0.00021) RY*( 6) B 5 s( 86.74%)p 0.02( 1.84%)d 0.13( 11.42%) 0.0000 -0.0031 0.1351 0.9215 0.0065 -0.1135 -0.0042 0.0734 -0.0002 -0.0090 0.3079 0.0026 -0.0018 -0.1385 0.0135 56. (0.00012) RY*( 7) B 5 s( 0.01%)p 1.00( 63.31%)d 0.58( 36.68%) 0.0000 0.0000 0.0000 0.0087 0.0001 -0.0013 0.0000 0.0009 0.0025 0.7957 0.0022 -0.4986 0.3439 -0.0010 -0.0008 57. (0.00000) RY*( 8) B 5 s( 26.28%)p 0.57( 15.00%)d 2.24( 58.73%) 58. (0.00000) RY*( 9) B 5 s( 0.00%)p 1.00( 36.81%)d 1.72( 63.19%) 59. (0.00001) RY*(10) B 5 s( 0.19%)p 1.21( 0.22%)d99.99( 99.59%) 60. (0.00025) RY*( 1) H 6 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 0.0293 -0.0190 0.0000 61. (0.00001) RY*( 2) H 6 s( 0.11%)p99.99( 99.89%) 62. (0.00001) RY*( 3) H 6 s( 0.05%)p99.99( 99.95%) 63. (0.00001) RY*( 4) H 6 s( 0.00%)p 1.00(100.00%) 64. (0.00156) RY*( 1) N 7 s( 0.72%)p99.99( 92.48%)d 9.42( 6.79%) 0.0000 -0.0249 0.0791 -0.0185 -0.0033 -0.8075 0.0021 0.5222 0.0000 0.0001 0.2377 0.0001 0.0000 -0.1069 -0.0001 65. (0.00095) RY*( 2) N 7 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 0.0000 0.0000 0.0005 0.5404 0.0008 0.8357 0.0000 0.0000 -0.0401 0.0000 0.0000 -0.0892 0.0000 66. (0.00010) RY*( 3) N 7 s( 81.11%)p 0.00( 0.12%)d 0.23( 18.77%) 0.0000 -0.0044 0.8798 0.1925 -0.0042 -0.0286 0.0027 0.0185 0.0000 -0.0004 -0.3460 0.0004 -0.0003 0.1557 -0.2092 67. (0.00009) RY*( 4) N 7 s( 0.00%)p 1.00( 58.05%)d 0.72( 41.95%) 68. (0.00004) RY*( 5) N 7 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 69. (0.00003) RY*( 6) N 7 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 70. (0.00002) RY*( 7) N 7 s( 99.68%)p 0.00( 0.11%)d 0.00( 0.22%) 71. (0.00000) RY*( 8) N 7 s( 0.00%)p 1.00( 41.95%)d 1.38( 58.05%) 72. (0.00001) RY*( 9) N 7 s( 13.29%)p 0.54( 7.23%)d 5.98( 79.48%) 73. (0.00001) RY*(10) N 7 s( 5.28%)p 0.01( 0.03%)d17.93( 94.69%) 74. (0.00102) RY*( 1) H 8 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 -0.1003 0.0649 0.0001 75. (0.00039) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0003 -0.0002 1.0000 76. (0.00035) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.5431 0.8397 0.0000 77. (0.00001) RY*( 4) H 8 s( 1.52%)p65.00( 98.48%) 78. (0.00156) RY*( 1) N 9 s( 0.72%)p99.99( 92.49%)d 9.44( 6.79%) 0.0000 -0.0249 0.0790 -0.0184 0.0035 0.8560 0.0018 0.4384 0.0000 0.0001 -0.2114 0.0000 -0.0001 -0.1524 -0.0001 79. (0.00095) RY*( 2) N 9 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 0.0001 0.0000 -0.0004 -0.4536 0.0008 0.8858 0.0000 -0.0003 0.0572 0.0000 0.0001 -0.0793 0.0000 80. (0.00010) RY*( 3) N 9 s( 81.11%)p 0.00( 0.12%)d 0.23( 18.77%) 0.0000 -0.0044 0.8798 0.1927 0.0045 0.0304 0.0023 0.0154 0.0000 -0.0005 0.3077 -0.0003 -0.0006 0.2218 -0.2092 81. (0.00009) RY*( 4) N 9 s( 0.00%)p 1.00( 58.08%)d 0.72( 41.92%) 82. (0.00004) RY*( 5) N 9 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 83. (0.00003) RY*( 6) N 9 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 84. (0.00002) RY*( 7) N 9 s( 99.67%)p 0.00( 0.11%)d 0.00( 0.22%) 85. (0.00000) RY*( 8) N 9 s( 0.00%)p 1.00( 41.91%)d 1.39( 58.09%) 86. (0.00001) RY*( 9) N 9 s( 13.27%)p 0.54( 7.22%)d 5.99( 79.51%) 87. (0.00001) RY*(10) N 9 s( 5.30%)p 0.01( 0.04%)d17.85( 94.66%) 88. (0.00102) RY*( 1) H 10 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 0.1065 0.0543 -0.0001 89. (0.00039) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 0.0000 0.0002 -0.0008 -0.0007 1.0000 90. (0.00035) RY*( 3) H 10 s( 0.00%)p 1.00(100.00%) 0.0000 0.0002 -0.4557 0.8901 0.0002 91. (0.00001) RY*( 4) H 10 s( 1.52%)p65.00( 98.48%) 92. (0.00156) RY*( 1) N 11 s( 0.72%)p99.99( 92.49%)d 9.44( 6.79%) 0.0000 -0.0249 0.0790 -0.0184 -0.0002 -0.0488 -0.0039 -0.9604 0.0000 0.0001 -0.0262 0.0001 0.0001 0.2593 -0.0001 93. (0.00095) RY*( 2) N 11 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 0.0002 0.0000 -0.0009 -0.9939 0.0000 0.0505 0.0000 -0.0003 0.0973 0.0000 -0.0001 0.0097 0.0000 94. (0.00010) RY*( 3) N 11 s( 81.11%)p 0.00( 0.12%)d 0.23( 18.77%) 0.0000 -0.0044 0.8798 0.1926 -0.0003 -0.0015 -0.0050 -0.0341 0.0000 -0.0005 0.0382 0.0005 0.0005 -0.3775 -0.2092 95. (0.00009) RY*( 4) N 11 s( 0.00%)p 1.00( 58.02%)d 0.72( 41.98%) 96. (0.00004) RY*( 5) N 11 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 97. (0.00003) RY*( 6) N 11 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 98. (0.00002) RY*( 7) N 11 s( 99.66%)p 0.00( 0.11%)d 0.00( 0.23%) 99. (0.00000) RY*( 8) N 11 s( 0.00%)p 1.00( 41.98%)d 1.38( 58.02%) 100. (0.00001) RY*( 9) N 11 s( 13.24%)p 0.54( 7.21%)d 6.01( 79.55%) 101. (0.00001) RY*(10) N 11 s( 5.35%)p 0.01( 0.04%)d17.69( 94.61%) 102. (0.00102) RY*( 1) H 12 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 -0.0058 -0.1193 -0.0001 103. (0.00039) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 0.0000 0.0002 0.0003 0.0011 1.0000 104. (0.00035) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 0.0000 0.0002 -0.9987 0.0505 0.0002 105. (0.00001) RY*( 4) H 12 s( 1.51%)p65.01( 98.49%) 106. (0.00614) BD*( 1) B 1 - H 2 ( 54.03%) 0.7350* B 1 s( 37.48%)p 1.67( 62.46%)d 0.00( 0.07%) -0.0007 0.6121 0.0129 -0.0016 -0.7031 0.0240 -0.3599 0.0123 0.0001 0.0000 0.0191 0.0000 0.0000 0.0138 -0.0098 ( 45.97%) -0.6780* H 2 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0171 0.0087 0.0000 107. (0.01540) BD*( 1) B 1 - N 7 ( 76.47%) 0.8745* B 1 s( 31.25%)p 2.19( 68.51%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 -0.0640 0.0336 -0.8232 -0.0471 0.0000 0.0000 -0.0102 0.0000 0.0000 0.0440 0.0206 ( 23.53%) -0.4851* N 7 s( 38.56%)p 1.59( 61.43%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.1004 0.0133 0.7772 -0.0087 0.0001 0.0000 -0.0017 0.0000 0.0000 0.0070 0.0085 108. (0.17644) BD*( 2) B 1 - N 7 ( 88.21%) 0.9392* B 1 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0002 0.0000 0.0000 0.0005 0.0000 -0.0001 0.0000 0.9976 -0.0314 0.0000 0.0127 0.0601 0.0000 0.0000 ( 11.79%) -0.3433* N 7 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 -0.0001 0.0000 0.0000 0.0003 0.0000 -0.0002 0.0000 1.0000 -0.0003 0.0000 0.0036 -0.0029 0.0000 0.0000 109. (0.01540) BD*( 1) B 1 - N 11 ( 76.47%) 0.8745* B 1 s( 31.25%)p 2.19( 68.51%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 -0.7052 -0.0185 0.4294 0.0548 0.0005 0.0000 0.0386 0.0000 0.0000 -0.0236 0.0206 ( 23.53%) -0.4851* N 11 s( 38.55%)p 1.59( 61.43%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.6891 0.0007 -0.3731 0.0159 0.0001 0.0000 0.0061 0.0000 0.0000 -0.0038 0.0085 110. (0.00614) BD*( 1) B 3 - H 4 ( 54.03%) 0.7350* B 3 s( 37.48%)p 1.67( 62.46%)d 0.00( 0.07%) -0.0007 0.6121 0.0129 -0.0016 0.0399 -0.0014 0.7888 -0.0269 0.0002 0.0000 0.0024 0.0000 0.0000 -0.0235 -0.0098 ( 45.97%) -0.6780* H 4 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 -0.0010 -0.0192 0.0000 111. (0.01540) BD*( 1) B 3 - N 7 ( 76.47%) 0.8745* B 3 s( 31.25%)p 2.19( 68.51%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.7245 -0.0567 -0.3960 0.0113 -0.0001 0.0000 0.0397 0.0000 0.0000 0.0216 -0.0206 ( 23.53%) -0.4851* N 7 s( 38.56%)p 1.59( 61.43%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.6676 -0.0134 0.4103 0.0085 -0.0001 0.0000 0.0063 0.0000 0.0000 0.0034 -0.0085 112. (0.01540) BD*( 1) B 3 - N 9 ( 76.47%) 0.8745* B 3 s( 31.25%)p 2.19( 68.51%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 0.6808 0.0576 -0.4671 0.0056 -0.0008 0.0000 -0.0432 -0.0001 0.0000 0.0132 -0.0206 ( 23.53%) -0.4851* N 9 s( 38.55%)p 1.59( 61.43%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 -0.6229 0.0142 0.4755 0.0071 -0.0003 0.0000 -0.0069 0.0000 0.0000 0.0021 -0.0085 113. (0.17645) BD*( 2) B 3 - N 9 ( 88.21%) 0.9392* B 3 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0004 0.0000 0.0000 0.0004 0.0001 -0.0006 0.0000 0.9976 -0.0315 -0.0001 0.0457 -0.0410 0.0000 0.0000 ( 11.79%) -0.3433* N 9 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 -0.0004 0.0000 0.0000 -0.0009 0.0000 -0.0001 0.0000 1.0000 -0.0003 0.0000 -0.0043 -0.0017 0.0000 0.0001 114. (0.00614) BD*( 1) B 5 - H 6 ( 54.03%) 0.7350* B 5 s( 37.48%)p 1.67( 62.46%)d 0.00( 0.07%) -0.0007 0.6120 0.0129 -0.0016 0.6632 -0.0226 -0.4289 0.0146 0.0008 0.0000 -0.0215 0.0000 0.0000 0.0097 -0.0098 ( 45.97%) -0.6780* H 6 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 -0.0161 0.0104 0.0000 115. (0.01540) BD*( 1) B 5 - N 9 ( 76.47%) 0.8745* B 5 s( 31.25%)p 2.19( 68.51%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 -0.0192 -0.0382 -0.8254 -0.0435 0.0006 0.0000 0.0011 0.0000 0.0001 0.0452 0.0206 ( 23.53%) -0.4851* N 9 s( 38.56%)p 1.59( 61.43%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 -0.0215 -0.0141 0.7833 -0.0073 -0.0002 0.0000 0.0002 0.0000 0.0000 0.0072 0.0085 116. (0.01540) BD*( 1) B 5 - N 11 ( 76.47%) 0.8745* B 5 s( 31.25%)p 2.19( 68.51%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.7449 -0.0240 -0.3561 -0.0526 -0.0007 0.0000 0.0331 0.0001 0.0000 0.0308 -0.0206 ( 23.53%) -0.4851* N 11 s( 38.56%)p 1.59( 61.43%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.7232 -0.0009 0.3016 -0.0159 0.0001 0.0000 0.0052 0.0000 0.0000 0.0049 -0.0085 117. (0.17643) BD*( 2) B 5 - N 11 ( 88.21%) 0.9392* B 5 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0003 0.0000 0.0000 -0.0011 0.0000 0.0006 -0.0001 0.9976 -0.0315 0.0000 -0.0584 -0.0191 0.0001 -0.0001 ( 11.79%) -0.3433* N 11 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 -0.0005 0.0000 0.0000 -0.0001 0.0000 0.0008 0.0000 1.0000 -0.0003 0.0000 0.0007 0.0046 0.0000 0.0001 118. (0.01235) BD*( 1) N 7 - H 8 ( 28.08%) 0.5299* N 7 s( 22.81%)p 3.38( 77.16%)d 0.00( 0.03%) -0.0002 0.4775 -0.0113 0.0006 -0.7375 -0.0110 0.4770 0.0071 0.0003 0.0000 -0.0111 0.0000 0.0000 0.0050 -0.0119 ( 71.92%) -0.8481* H 8 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 0.0248 -0.0160 0.0000 119. (0.01235) BD*( 1) N 9 - H 10 ( 28.08%) 0.5299* N 9 s( 22.81%)p 3.38( 77.16%)d 0.00( 0.03%) 0.0002 -0.4775 0.0113 -0.0006 -0.7818 -0.0116 -0.4002 -0.0059 -0.0009 0.0000 -0.0099 -0.0001 0.0000 -0.0071 0.0119 ( 71.92%) -0.8481* H 10 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 0.0263 0.0135 0.0001 120. (0.01235) BD*( 1) N 11 - H 12 ( 28.08%) 0.5299* N 11 s( 22.81%)p 3.38( 77.16%)d 0.00( 0.03%) -0.0002 0.4775 -0.0113 0.0006 -0.0444 -0.0007 -0.8772 -0.0130 0.0009 0.0000 0.0012 0.0000 -0.0001 -0.0121 -0.0119 ( 71.92%) -0.8481* H 12 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 0.0015 0.0295 -0.0001 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 ======================================================================================== 2. BD ( 1) B 1 - N 7 90.0 85.7 90.0 88.0 2.3 90.0 261.6 4.1 3. BD ( 2) B 1 - N 7 90.0 85.7 0.0 0.0 90.0 0.0 0.0 90.0 4. BD ( 1) B 1 - N 11 90.0 328.6 90.0 326.2 2.3 90.0 152.6 4.1 6. BD ( 1) B 3 - N 7 90.0 208.6 90.0 206.2 2.3 90.0 32.6 4.1 7. BD ( 1) B 3 - N 9 90.0 325.7 90.1 328.0 2.3 90.0 141.6 4.1 8. BD ( 2) B 3 - N 9 90.0 325.7 0.0 0.0 90.0 180.0 0.0 90.1 10. BD ( 1) B 5 - N 9 90.0 88.6 90.0 86.2 2.3 90.0 272.6 4.1 11. BD ( 1) B 5 - N 11 90.0 205.7 90.1 208.0 2.3 90.0 21.6 4.1 12. BD ( 2) B 5 - N 11 90.0 205.7 0.1 154.5 90.0 180.0 0.0 90.1 108. BD*( 2) B 1 - N 7 90.0 85.7 0.0 0.0 90.0 0.0 0.0 90.0 113. BD*( 2) B 3 - N 9 90.0 325.7 0.0 0.0 90.0 180.0 0.0 90.1 117. BD*( 2) B 5 - N 11 90.0 205.7 0.1 154.5 90.0 180.0 0.0 90.1 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) B 1 - H 2 / 64. RY*( 1) N 7 0.70 1.88 0.032 1. BD ( 1) B 1 - H 2 / 92. RY*( 1) N 11 0.70 1.88 0.032 1. BD ( 1) B 1 - H 2 /111. BD*( 1) B 3 - N 7 3.38 0.91 0.050 1. BD ( 1) B 1 - H 2 /116. BD*( 1) B 5 - N 11 3.38 0.91 0.050 2. BD ( 1) B 1 - N 7 / 37. RY*( 2) B 3 1.29 1.12 0.034 2. BD ( 1) B 1 - N 7 /110. BD*( 1) B 3 - H 4 1.52 1.20 0.038 2. BD ( 1) B 1 - N 7 /111. BD*( 1) B 3 - N 7 5.01 1.19 0.069 2. BD ( 1) B 1 - N 7 /112. BD*( 1) B 3 - N 9 0.64 1.19 0.025 2. BD ( 1) B 1 - N 7 /118. BD*( 1) N 7 - H 8 1.65 1.18 0.039 2. BD ( 1) B 1 - N 7 /120. BD*( 1) N 11 - H 12 1.89 1.18 0.042 3. BD ( 2) B 1 - N 7 / 38. RY*( 3) B 3 0.95 1.85 0.039 3. BD ( 2) B 1 - N 7 / 42. RY*( 7) B 3 1.18 1.08 0.033 3. BD ( 2) B 1 - N 7 / 75. RY*( 2) H 8 0.74 2.54 0.040 3. BD ( 2) B 1 - N 7 /108. BD*( 2) B 1 - N 7 0.72 0.33 0.014 3. BD ( 2) B 1 - N 7 /113. BD*( 2) B 3 - N 9 37.58 0.33 0.100 4. BD ( 1) B 1 - N 11 / 51. RY*( 2) B 5 1.29 1.12 0.034 4. BD ( 1) B 1 - N 11 /114. BD*( 1) B 5 - H 6 1.52 1.20 0.038 4. BD ( 1) B 1 - N 11 /115. BD*( 1) B 5 - N 9 0.64 1.19 0.025 4. BD ( 1) B 1 - N 11 /116. BD*( 1) B 5 - N 11 5.01 1.19 0.069 4. BD ( 1) B 1 - N 11 /118. BD*( 1) N 7 - H 8 1.89 1.18 0.042 4. BD ( 1) B 1 - N 11 /120. BD*( 1) N 11 - H 12 1.65 1.18 0.039 5. BD ( 1) B 3 - H 4 / 64. RY*( 1) N 7 0.70 1.88 0.032 5. BD ( 1) B 3 - H 4 / 78. RY*( 1) N 9 0.70 1.88 0.032 5. BD ( 1) B 3 - H 4 /107. BD*( 1) B 1 - N 7 3.38 0.91 0.050 5. BD ( 1) B 3 - H 4 /115. BD*( 1) B 5 - N 9 3.38 0.91 0.050 6. BD ( 1) B 3 - N 7 / 23. RY*( 2) B 1 1.29 1.12 0.034 6. BD ( 1) B 3 - N 7 /106. BD*( 1) B 1 - H 2 1.52 1.20 0.038 6. BD ( 1) B 3 - N 7 /107. BD*( 1) B 1 - N 7 5.01 1.19 0.069 6. BD ( 1) B 3 - N 7 /109. BD*( 1) B 1 - N 11 0.64 1.19 0.025 6. BD ( 1) B 3 - N 7 /118. BD*( 1) N 7 - H 8 1.65 1.18 0.039 6. BD ( 1) B 3 - N 7 /119. BD*( 1) N 9 - H 10 1.89 1.18 0.042 7. BD ( 1) B 3 - N 9 / 51. RY*( 2) B 5 1.29 1.11 0.034 7. BD ( 1) B 3 - N 9 /114. BD*( 1) B 5 - H 6 1.52 1.20 0.038 7. BD ( 1) B 3 - N 9 /115. BD*( 1) B 5 - N 9 5.01 1.19 0.069 7. BD ( 1) B 3 - N 9 /116. BD*( 1) B 5 - N 11 0.64 1.19 0.025 7. BD ( 1) B 3 - N 9 /118. BD*( 1) N 7 - H 8 1.89 1.18 0.042 7. BD ( 1) B 3 - N 9 /119. BD*( 1) N 9 - H 10 1.65 1.18 0.039 8. BD ( 2) B 3 - N 9 / 52. RY*( 3) B 5 0.95 1.85 0.039 8. BD ( 2) B 3 - N 9 / 56. RY*( 7) B 5 1.18 1.08 0.033 8. BD ( 2) B 3 - N 9 / 89. RY*( 2) H 10 0.74 2.54 0.040 8. BD ( 2) B 3 - N 9 /113. BD*( 2) B 3 - N 9 0.72 0.33 0.014 8. BD ( 2) B 3 - N 9 /117. BD*( 2) B 5 - N 11 37.57 0.33 0.100 9. BD ( 1) B 5 - H 6 / 78. RY*( 1) N 9 0.70 1.88 0.032 9. BD ( 1) B 5 - H 6 / 92. RY*( 1) N 11 0.70 1.88 0.032 9. BD ( 1) B 5 - H 6 /109. BD*( 1) B 1 - N 11 3.39 0.91 0.050 9. BD ( 1) B 5 - H 6 /112. BD*( 1) B 3 - N 9 3.39 0.91 0.050 10. BD ( 1) B 5 - N 9 / 37. RY*( 2) B 3 1.29 1.12 0.034 10. BD ( 1) B 5 - N 9 /110. BD*( 1) B 3 - H 4 1.52 1.20 0.038 10. BD ( 1) B 5 - N 9 /111. BD*( 1) B 3 - N 7 0.63 1.19 0.025 10. BD ( 1) B 5 - N 9 /112. BD*( 1) B 3 - N 9 5.01 1.19 0.069 10. BD ( 1) B 5 - N 9 /119. BD*( 1) N 9 - H 10 1.65 1.18 0.039 10. BD ( 1) B 5 - N 9 /120. BD*( 1) N 11 - H 12 1.89 1.18 0.042 11. BD ( 1) B 5 - N 11 / 23. RY*( 2) B 1 1.29 1.12 0.034 11. BD ( 1) B 5 - N 11 /106. BD*( 1) B 1 - H 2 1.52 1.20 0.038 11. BD ( 1) B 5 - N 11 /107. BD*( 1) B 1 - N 7 0.64 1.19 0.025 11. BD ( 1) B 5 - N 11 /109. BD*( 1) B 1 - N 11 5.01 1.19 0.069 11. BD ( 1) B 5 - N 11 /119. BD*( 1) N 9 - H 10 1.89 1.18 0.042 11. BD ( 1) B 5 - N 11 /120. BD*( 1) N 11 - H 12 1.65 1.18 0.039 12. BD ( 2) B 5 - N 11 / 24. RY*( 3) B 1 0.95 1.85 0.039 12. BD ( 2) B 5 - N 11 / 28. RY*( 7) B 1 1.18 1.08 0.033 12. BD ( 2) B 5 - N 11 /103. RY*( 2) H 12 0.74 2.54 0.040 12. BD ( 2) B 5 - N 11 /108. BD*( 2) B 1 - N 7 37.57 0.33 0.100 12. BD ( 2) B 5 - N 11 /117. BD*( 2) B 5 - N 11 0.72 0.33 0.014 13. BD ( 1) N 7 - H 8 / 22. RY*( 1) B 1 0.90 1.53 0.033 13. BD ( 1) N 7 - H 8 / 36. RY*( 1) B 3 0.90 1.53 0.033 13. BD ( 1) N 7 - H 8 /107. BD*( 1) B 1 - N 7 1.12 1.12 0.032 13. BD ( 1) N 7 - H 8 /109. BD*( 1) B 1 - N 11 1.83 1.12 0.040 13. BD ( 1) N 7 - H 8 /111. BD*( 1) B 3 - N 7 1.12 1.12 0.032 13. BD ( 1) N 7 - H 8 /112. BD*( 1) B 3 - N 9 1.83 1.12 0.040 14. BD ( 1) N 9 - H 10 / 36. RY*( 1) B 3 0.90 1.53 0.033 14. BD ( 1) N 9 - H 10 / 50. RY*( 1) B 5 0.90 1.53 0.033 14. BD ( 1) N 9 - H 10 /111. BD*( 1) B 3 - N 7 1.83 1.12 0.040 14. BD ( 1) N 9 - H 10 /112. BD*( 1) B 3 - N 9 1.12 1.12 0.032 14. BD ( 1) N 9 - H 10 /115. BD*( 1) B 5 - N 9 1.12 1.12 0.032 14. BD ( 1) N 9 - H 10 /116. BD*( 1) B 5 - N 11 1.83 1.12 0.040 15. BD ( 1) N 11 - H 12 / 22. RY*( 1) B 1 0.90 1.53 0.033 15. BD ( 1) N 11 - H 12 / 50. RY*( 1) B 5 0.90 1.53 0.033 15. BD ( 1) N 11 - H 12 /107. BD*( 1) B 1 - N 7 1.83 1.12 0.040 15. BD ( 1) N 11 - H 12 /109. BD*( 1) B 1 - N 11 1.12 1.12 0.032 15. BD ( 1) N 11 - H 12 /115. BD*( 1) B 5 - N 9 1.83 1.12 0.040 15. BD ( 1) N 11 - H 12 /116. BD*( 1) B 5 - N 11 1.12 1.12 0.032 16. CR ( 1) B 1 /111. BD*( 1) B 3 - N 7 2.03 7.16 0.108 16. CR ( 1) B 1 /116. BD*( 1) B 5 - N 11 2.03 7.16 0.108 16. CR ( 1) B 1 /118. BD*( 1) N 7 - H 8 0.94 7.14 0.074 16. CR ( 1) B 1 /120. BD*( 1) N 11 - H 12 0.94 7.14 0.074 17. CR ( 1) B 3 /107. BD*( 1) B 1 - N 7 2.03 7.16 0.108 17. CR ( 1) B 3 /115. BD*( 1) B 5 - N 9 2.03 7.16 0.108 17. CR ( 1) B 3 /118. BD*( 1) N 7 - H 8 0.94 7.14 0.074 17. CR ( 1) B 3 /119. BD*( 1) N 9 - H 10 0.94 7.14 0.074 18. CR ( 1) B 5 /109. BD*( 1) B 1 - N 11 2.03 7.16 0.108 18. CR ( 1) B 5 /112. BD*( 1) B 3 - N 9 2.03 7.16 0.108 18. CR ( 1) B 5 /119. BD*( 1) N 9 - H 10 0.95 7.14 0.074 18. CR ( 1) B 5 /120. BD*( 1) N 11 - H 12 0.95 7.14 0.074 19. CR ( 1) N 7 / 23. RY*( 2) B 1 1.82 14.56 0.145 19. CR ( 1) N 7 / 37. RY*( 2) B 3 1.82 14.56 0.145 19. CR ( 1) N 7 /107. BD*( 1) B 1 - N 7 0.75 14.64 0.094 19. CR ( 1) N 7 /111. BD*( 1) B 3 - N 7 0.75 14.64 0.094 20. CR ( 1) N 9 / 37. RY*( 2) B 3 1.82 14.56 0.145 20. CR ( 1) N 9 / 51. RY*( 2) B 5 1.82 14.56 0.145 20. CR ( 1) N 9 /112. BD*( 1) B 3 - N 9 0.75 14.64 0.094 20. CR ( 1) N 9 /115. BD*( 1) B 5 - N 9 0.75 14.64 0.094 21. CR ( 1) N 11 / 23. RY*( 2) B 1 1.82 14.56 0.145 21. CR ( 1) N 11 / 51. RY*( 2) B 5 1.82 14.56 0.145 21. CR ( 1) N 11 /109. BD*( 1) B 1 - N 11 0.75 14.64 0.094 21. CR ( 1) N 11 /116. BD*( 1) B 5 - N 11 0.75 14.64 0.094 108. BD*( 2) B 1 - N 7 / 24. RY*( 3) B 1 0.52 1.51 0.084 108. BD*( 2) B 1 - N 7 / 28. RY*( 7) B 1 1.61 0.75 0.104 113. BD*( 2) B 3 - N 9 / 38. RY*( 3) B 3 0.52 1.51 0.084 113. BD*( 2) B 3 - N 9 / 42. RY*( 7) B 3 1.61 0.75 0.104 117. BD*( 2) B 5 - N 11 / 52. RY*( 3) B 5 0.52 1.51 0.084 117. BD*( 2) B 5 - N 11 / 56. RY*( 7) B 5 1.61 0.75 0.104 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H6B3N3) 1. BD ( 1) B 1 - H 2 1.98670 -0.40392 111(v),116(v),64(v),92(v) 2. BD ( 1) B 1 - N 7 1.98437 -0.68881 111(g),120(v),118(g),110(v) 37(v),112(v) 3. BD ( 2) B 1 - N 7 1.82087 -0.27141 113(v),42(v),38(v),75(v) 108(g) 4. BD ( 1) B 1 - N 11 1.98437 -0.68878 116(g),118(v),120(g),114(v) 51(v),115(v) 5. BD ( 1) B 3 - H 4 1.98670 -0.40392 107(v),115(v),64(v),78(v) 6. BD ( 1) B 3 - N 7 1.98437 -0.68881 107(g),119(v),118(g),106(v) 23(v),109(v) 7. BD ( 1) B 3 - N 9 1.98437 -0.68878 115(g),118(v),119(g),114(v) 51(v),116(v) 8. BD ( 2) B 3 - N 9 1.82089 -0.27140 117(v),56(v),52(v),89(v) 113(g) 9. BD ( 1) B 5 - H 6 1.98670 -0.40391 109(v),112(v),78(v),92(v) 10. BD ( 1) B 5 - N 9 1.98437 -0.68882 112(g),120(v),119(g),110(v) 37(v),111(v) 11. BD ( 1) B 5 - N 11 1.98437 -0.68883 109(g),119(v),120(g),106(v) 23(v),107(v) 12. BD ( 2) B 5 - N 11 1.82088 -0.27141 108(v),28(v),24(v),103(v) 117(g) 13. BD ( 1) N 7 - H 8 1.98494 -0.61477 112(v),109(v),107(g),111(g) 22(v),36(v) 14. BD ( 1) N 9 - H 10 1.98494 -0.61476 111(v),116(v),115(g),112(g) 50(v),36(v) 15. BD ( 1) N 11 - H 12 1.98494 -0.61476 107(v),115(v),116(g),109(g) 22(v),50(v) 16. CR ( 1) B 1 1.99917 -6.65241 111(v),116(v),118(v),120(v) 17. CR ( 1) B 3 1.99917 -6.65240 107(v),115(v),118(v),119(v) 18. CR ( 1) B 5 1.99917 -6.65238 109(v),112(v),119(v),120(v) 19. CR ( 1) N 7 1.99943 -14.13090 23(v),37(v),107(g),111(g) 20. CR ( 1) N 9 1.99943 -14.13088 37(v),51(v),112(g),115(g) 21. CR ( 1) N 11 1.99943 -14.13089 51(v),23(v),109(g),116(g) 22. RY*( 1) B 1 0.00332 0.91855 23. RY*( 2) B 1 0.00272 0.42624 24. RY*( 3) B 1 0.00202 1.57575 25. RY*( 4) B 1 0.00072 0.92332 26. RY*( 5) B 1 0.00042 2.00912 27. RY*( 6) B 1 0.00021 2.78016 28. RY*( 7) B 1 0.00012 0.80968 29. RY*( 8) B 1 0.00000 2.16588 30. RY*( 9) B 1 0.00000 1.14514 31. RY*( 10) B 1 0.00001 1.89151 32. RY*( 1) H 2 0.00026 0.73514 33. RY*( 2) H 2 0.00001 2.84590 34. RY*( 3) H 2 0.00001 2.51635 35. RY*( 4) H 2 0.00001 2.22595 36. RY*( 1) B 3 0.00332 0.91856 37. RY*( 2) B 3 0.00272 0.42624 38. RY*( 3) B 3 0.00202 1.57577 39. RY*( 4) B 3 0.00072 0.92327 40. RY*( 5) B 3 0.00042 2.00911 41. RY*( 6) B 3 0.00021 2.78017 42. RY*( 7) B 3 0.00012 0.80979 43. RY*( 8) B 3 0.00000 1.14495 44. RY*( 9) B 3 0.00000 2.16826 45. RY*( 10) B 3 0.00001 1.88906 46. RY*( 1) H 4 0.00026 0.73514 47. RY*( 2) H 4 0.00001 2.40088 48. RY*( 3) H 4 0.00001 2.96138 49. RY*( 4) H 4 0.00001 2.22595 50. RY*( 1) B 5 0.00332 0.91865 51. RY*( 2) B 5 0.00272 0.42622 52. RY*( 3) B 5 0.00202 1.57582 53. RY*( 4) B 5 0.00072 0.92343 54. RY*( 5) B 5 0.00042 2.00917 55. RY*( 6) B 5 0.00021 2.77985 56. RY*( 7) B 5 0.00012 0.81000 57. RY*( 8) B 5 0.00000 2.16598 58. RY*( 9) B 5 0.00000 1.14493 59. RY*( 10) B 5 0.00001 1.89146 60. RY*( 1) H 6 0.00025 0.73517 61. RY*( 2) H 6 0.00001 2.79676 62. RY*( 3) H 6 0.00001 2.56550 63. RY*( 4) H 6 0.00001 2.22596 64. RY*( 1) N 7 0.00156 1.47229 65. RY*( 2) N 7 0.00095 1.19047 66. RY*( 3) N 7 0.00010 2.12687 67. RY*( 4) N 7 0.00009 1.25338 68. RY*( 5) N 7 0.00004 1.98343 69. RY*( 6) N 7 0.00003 2.50510 70. RY*( 7) N 7 0.00002 3.44311 71. RY*( 8) N 7 0.00000 1.51061 72. RY*( 9) N 7 0.00001 2.48963 73. RY*( 10) N 7 0.00001 2.22216 74. RY*( 1) H 8 0.00102 0.69909 75. RY*( 2) H 8 0.00039 2.26812 76. RY*( 3) H 8 0.00035 2.51079 77. RY*( 4) H 8 0.00001 3.01252 78. RY*( 1) N 9 0.00156 1.47225 79. RY*( 2) N 9 0.00095 1.19050 80. RY*( 3) N 9 0.00010 2.12718 81. RY*( 4) N 9 0.00009 1.25296 82. RY*( 5) N 9 0.00004 1.98344 83. RY*( 6) N 9 0.00003 2.50510 84. RY*( 7) N 9 0.00002 3.44138 85. RY*( 8) N 9 0.00000 1.51106 86. RY*( 9) N 9 0.00001 2.49169 87. RY*( 10) N 9 0.00001 2.22161 88. RY*( 1) H 10 0.00102 0.69911 89. RY*( 2) H 10 0.00039 2.26813 90. RY*( 3) H 10 0.00035 2.51080 91. RY*( 4) H 10 0.00001 3.01253 92. RY*( 1) N 11 0.00156 1.47233 93. RY*( 2) N 11 0.00095 1.19050 94. RY*( 3) N 11 0.00010 2.12698 95. RY*( 4) N 11 0.00009 1.25370 96. RY*( 5) N 11 0.00004 1.98343 97. RY*( 6) N 11 0.00003 2.50510 98. RY*( 7) N 11 0.00002 3.43879 99. RY*( 8) N 11 0.00000 1.51033 100. RY*( 9) N 11 0.00001 2.49552 101. RY*( 10) N 11 0.00001 2.22056 102. RY*( 1) H 12 0.00102 0.69909 103. RY*( 2) H 12 0.00039 2.26812 104. RY*( 3) H 12 0.00035 2.51080 105. RY*( 4) H 12 0.00001 3.01254 106. BD*( 1) B 1 - H 2 0.00614 0.50959 107. BD*( 1) B 1 - N 7 0.01540 0.50541 108. BD*( 2) B 1 - N 7 0.17644 0.06327 113(v),117(v),28(g),24(g) 109. BD*( 1) B 1 - N 11 0.01540 0.50539 110. BD*( 1) B 3 - H 4 0.00614 0.50960 111. BD*( 1) B 3 - N 7 0.01540 0.50540 112. BD*( 1) B 3 - N 9 0.01540 0.50539 113. BD*( 2) B 3 - N 9 0.17645 0.06326 108(v),117(v),42(g),38(g) 114. BD*( 1) B 5 - H 6 0.00614 0.50959 115. BD*( 1) B 5 - N 9 0.01540 0.50545 116. BD*( 1) B 5 - N 11 0.01540 0.50544 117. BD*( 2) B 5 - N 11 0.17643 0.06328 108(v),113(v),56(g),52(g) 118. BD*( 1) N 7 - H 8 0.01235 0.49138 119. BD*( 1) N 9 - H 10 0.01235 0.49139 120. BD*( 1) N 11 - H 12 0.01235 0.49139 ------------------------------- Total Lewis 41.27956 ( 98.2847%) Valence non-Lewis 0.67718 ( 1.6123%) Rydberg non-Lewis 0.04326 ( 0.1030%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 0.00000 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 --- -14.7433 -4.6797 0.0007 0.0007 0.0010 8.3272 Low frequencies --- 288.4766 290.2371 404.4033 Diagonal vibrational polarizability: 7.3559849 7.3562545 14.1265250 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 -- 288.4765 290.2369 404.4028 Red. masses -- 2.9289 2.9260 1.9271 Frc consts -- 0.1436 0.1452 0.1857 IR Inten -- 0.0000 0.0000 23.6315 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.21 0.00 0.00 -0.09 0.00 0.00 0.10 2 1 0.00 0.00 0.64 0.00 0.00 -0.27 0.00 0.00 0.53 3 5 0.00 0.00 -0.03 0.00 0.00 0.22 0.00 0.00 0.10 4 1 0.00 0.00 -0.09 0.00 0.00 0.69 0.00 0.00 0.53 5 5 0.00 0.00 -0.18 0.00 0.00 -0.14 0.00 0.00 0.10 6 1 0.00 0.00 -0.55 0.00 0.00 -0.42 0.00 0.00 0.53 7 7 0.00 0.00 -0.19 0.00 0.00 -0.15 0.00 0.00 -0.13 8 1 0.00 0.00 -0.21 0.00 0.00 -0.16 0.00 0.00 0.16 9 7 0.00 0.00 0.22 0.00 0.00 -0.09 0.00 0.00 -0.13 10 1 0.00 0.00 0.25 0.00 0.00 -0.10 0.00 0.00 0.16 11 7 0.00 0.00 -0.03 0.00 0.00 0.24 0.00 0.00 -0.13 12 1 0.00 0.00 -0.03 0.00 0.00 0.27 0.00 0.00 0.16 4 5 6 A A A Frequencies -- 525.2585 525.3275 709.3506 Red. masses -- 6.4522 6.4498 1.1572 Frc consts -- 1.0488 1.0487 0.3431 IR Inten -- 0.6266 0.6340 0.0059 Atom AN X Y Z X Y Z X Y Z 1 5 0.32 0.17 0.00 0.07 -0.11 0.00 0.00 0.00 0.04 2 1 0.32 0.16 0.00 -0.11 0.23 0.00 0.00 0.00 -0.11 3 5 -0.11 0.18 0.00 0.08 0.31 0.00 0.00 0.00 0.00 4 1 0.23 0.16 0.00 -0.10 0.32 0.00 0.00 0.00 -0.01 5 5 0.10 -0.20 0.00 -0.30 0.11 0.00 0.00 0.00 -0.05 6 1 0.27 0.08 0.00 -0.18 0.28 0.00 0.00 0.00 0.12 7 7 -0.08 0.23 0.00 0.31 -0.09 0.00 0.00 0.00 0.07 8 1 -0.24 -0.03 0.00 0.21 -0.25 0.00 0.00 0.00 -0.72 9 7 -0.32 -0.17 0.00 -0.09 0.16 0.00 0.00 0.00 -0.06 10 1 -0.32 -0.16 0.00 0.07 -0.16 0.00 0.00 0.00 0.66 11 7 0.15 -0.18 0.00 -0.10 -0.32 0.00 0.00 0.00 0.00 12 1 -0.17 -0.16 0.00 0.07 -0.32 0.00 0.00 0.00 0.04 7 8 9 A A A Frequencies -- 711.0629 732.2696 864.6931 Red. masses -- 1.1575 1.2619 7.4079 Frc consts -- 0.3448 0.3987 3.2634 IR Inten -- 0.1470 59.6824 0.0000 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 -0.03 0.00 0.00 -0.09 0.01 0.00 0.00 2 1 0.00 0.00 0.07 0.00 0.00 0.08 0.02 0.01 0.00 3 5 0.00 0.00 0.06 0.00 0.00 -0.09 0.00 -0.01 0.00 4 1 0.00 0.00 -0.14 0.00 0.00 0.07 0.00 -0.02 0.00 5 5 0.00 0.00 -0.02 0.00 0.00 -0.09 -0.01 0.00 0.00 6 1 0.00 0.00 0.06 0.00 0.00 0.09 -0.02 0.01 0.00 7 7 0.00 0.00 0.03 0.00 0.00 0.03 0.34 -0.22 0.00 8 1 0.00 0.00 -0.38 0.00 0.00 0.54 0.35 -0.22 0.00 9 7 0.00 0.00 0.04 0.00 0.00 0.02 -0.36 -0.18 0.00 10 1 0.00 0.00 -0.47 0.00 0.00 0.55 -0.37 -0.19 0.00 11 7 0.00 0.00 -0.08 0.00 0.00 0.02 0.02 0.40 0.00 12 1 0.00 0.00 0.77 0.00 0.00 0.60 0.02 0.41 0.00 10 11 12 A A A Frequencies -- 927.6069 927.9627 937.1532 Red. masses -- 1.4790 1.4795 1.4545 Frc consts -- 0.7498 0.7506 0.7526 IR Inten -- 0.0455 0.0107 236.0369 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.17 0.00 0.00 -0.02 0.00 0.00 0.10 2 1 0.00 0.00 -0.78 0.00 0.00 0.10 0.00 0.00 -0.48 3 5 0.00 0.00 -0.06 0.00 0.00 0.16 0.00 0.00 0.10 4 1 0.00 0.00 0.28 0.00 0.00 -0.72 0.00 0.00 -0.49 5 5 0.00 0.00 -0.10 0.00 0.00 -0.13 0.00 0.00 0.10 6 1 0.00 0.00 0.47 0.00 0.00 0.61 0.00 0.00 -0.50 7 7 0.00 0.00 -0.03 0.00 0.00 -0.04 0.00 0.00 -0.06 8 1 0.00 0.00 0.12 0.00 0.00 0.14 0.00 0.00 0.27 9 7 0.00 0.00 0.05 0.00 0.00 -0.01 0.00 0.00 -0.06 10 1 0.00 0.00 -0.18 0.00 0.00 0.03 0.00 0.00 0.28 11 7 0.00 0.00 -0.02 0.00 0.00 0.05 0.00 0.00 -0.06 12 1 0.00 0.00 0.07 0.00 0.00 -0.17 0.00 0.00 0.28 13 14 15 A A A Frequencies -- 944.6331 944.9934 945.1201 Red. masses -- 1.6482 1.9231 3.7899 Frc consts -- 0.8665 1.0119 1.9946 IR Inten -- 0.0085 0.0055 0.0026 Atom AN X Y Z X Y Z X Y Z 1 5 -0.02 0.11 0.00 0.21 0.08 0.00 -0.17 -0.10 0.00 2 1 -0.28 0.63 0.00 0.28 -0.03 0.00 -0.16 -0.15 0.00 3 5 -0.08 -0.10 0.00 -0.08 -0.01 0.00 -0.04 0.35 0.00 4 1 -0.48 -0.09 0.00 -0.50 0.01 0.00 -0.36 0.38 0.00 5 5 0.12 -0.04 0.00 -0.11 -0.05 0.00 0.23 -0.23 0.00 6 1 0.22 0.12 0.00 -0.41 -0.51 0.00 0.04 -0.56 0.00 7 7 0.08 -0.03 0.00 -0.01 -0.05 0.00 0.01 -0.04 0.00 8 1 0.13 0.03 0.00 -0.14 -0.27 0.00 -0.10 -0.18 0.00 9 7 0.00 0.05 0.00 0.08 0.03 0.00 0.05 0.02 0.00 10 1 -0.13 0.29 0.00 0.11 -0.02 0.00 0.08 0.01 0.00 11 7 -0.04 -0.06 0.00 -0.03 0.06 0.00 -0.02 0.04 0.00 12 1 -0.22 -0.06 0.00 -0.22 0.08 0.00 -0.17 0.04 0.00 16 17 18 A A A Frequencies -- 1052.0107 1080.7743 1081.0575 Red. masses -- 1.0306 1.2593 1.2601 Frc consts -- 0.6720 0.8666 0.8676 IR Inten -- 0.0000 0.2067 0.2077 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 -0.01 0.00 -0.01 0.02 0.00 -0.05 -0.03 0.00 2 1 -0.22 0.44 0.00 -0.24 0.46 0.00 -0.03 -0.05 0.00 3 5 -0.01 0.00 0.00 -0.01 0.04 0.00 -0.02 -0.03 0.00 4 1 0.49 -0.02 0.00 -0.28 0.06 0.00 -0.43 -0.01 0.00 5 5 0.00 0.01 0.00 -0.03 0.03 0.00 -0.03 0.00 0.00 6 1 -0.27 -0.41 0.00 0.09 0.22 0.00 -0.27 -0.37 0.00 7 7 -0.01 -0.02 0.00 -0.05 -0.02 0.00 0.03 0.08 0.00 8 1 -0.16 -0.25 0.00 -0.18 -0.22 0.00 0.28 0.47 0.00 9 7 -0.01 0.02 0.00 0.04 -0.09 0.00 -0.03 -0.01 0.00 10 1 -0.14 0.27 0.00 0.28 -0.55 0.00 -0.05 0.01 0.00 11 7 0.02 0.00 0.00 0.05 0.03 0.00 0.08 -0.02 0.00 12 1 0.30 -0.02 0.00 0.34 0.01 0.00 0.52 -0.05 0.00 19 20 21 A A A Frequencies -- 1246.0009 1314.3417 1400.2756 Red. masses -- 4.2996 1.4732 1.9475 Frc consts -- 3.9329 1.4994 2.2498 IR Inten -- 0.0001 0.0003 10.8235 Atom AN X Y Z X Y Z X Y Z 1 5 -0.13 0.26 0.00 -0.01 0.01 0.00 -0.07 0.18 0.00 2 1 0.13 -0.25 0.00 -0.11 0.22 0.00 0.23 -0.39 0.00 3 5 0.29 -0.01 0.00 0.02 0.00 0.00 -0.15 -0.05 0.00 4 1 -0.29 0.01 0.00 0.24 -0.01 0.00 0.32 -0.09 0.00 5 5 -0.16 -0.24 0.00 -0.01 -0.01 0.00 0.09 0.01 0.00 6 1 0.15 0.24 0.00 -0.13 -0.21 0.00 0.02 -0.16 0.00 7 7 -0.08 -0.12 0.00 -0.06 -0.09 0.00 0.08 -0.03 0.00 8 1 -0.21 -0.33 0.00 0.28 0.43 0.00 -0.01 -0.18 0.00 9 7 -0.07 0.13 0.00 -0.05 0.10 0.00 -0.01 0.07 0.00 10 1 -0.17 0.34 0.00 0.23 -0.46 0.00 0.29 -0.51 0.00 11 7 0.15 -0.01 0.00 0.11 -0.01 0.00 -0.05 -0.06 0.00 12 1 0.39 -0.02 0.00 -0.51 0.03 0.00 0.43 -0.09 0.00 22 23 24 A A A Frequencies -- 1400.7527 1492.5416 1492.8882 Red. masses -- 1.9491 4.2366 4.2386 Frc consts -- 2.2533 5.5606 5.5658 IR Inten -- 10.7788 493.9411 494.0679 Atom AN X Y Z X Y Z X Y Z 1 5 -0.09 0.01 0.00 -0.16 0.21 0.00 0.12 0.14 0.00 2 1 -0.03 -0.15 0.00 0.06 -0.24 0.00 0.20 0.03 0.00 3 5 0.14 -0.06 0.00 -0.18 0.13 0.00 0.19 0.11 0.00 4 1 -0.33 -0.06 0.00 0.18 0.13 0.00 -0.17 0.15 0.00 5 5 0.09 0.18 0.00 -0.10 0.15 0.00 0.18 0.19 0.00 6 1 -0.27 -0.36 0.00 -0.20 0.05 0.00 -0.09 -0.23 0.00 7 7 0.02 0.07 0.00 0.04 -0.11 0.00 -0.17 -0.22 0.00 8 1 -0.34 -0.48 0.00 0.16 0.08 0.00 0.30 0.51 0.00 9 7 -0.08 -0.02 0.00 0.15 -0.23 0.00 -0.05 -0.11 0.00 10 1 -0.01 -0.18 0.00 -0.25 0.53 0.00 -0.15 0.10 0.00 11 7 0.05 -0.06 0.00 0.20 -0.08 0.00 -0.20 -0.06 0.00 12 1 -0.44 -0.04 0.00 -0.43 -0.04 0.00 0.43 -0.09 0.00 25 26 27 A A A Frequencies -- 2640.2182 2640.4865 2650.2750 Red. masses -- 1.0987 1.0987 1.1009 Frc consts -- 4.5125 4.5134 4.5562 IR Inten -- 283.5244 283.5840 0.0979 Atom AN X Y Z X Y Z X Y Z 1 5 -0.03 -0.02 0.00 -0.06 -0.03 0.00 0.05 0.03 0.00 2 1 0.30 0.16 0.00 0.65 0.33 0.00 -0.52 -0.27 0.00 3 5 0.00 0.04 0.00 0.00 -0.06 0.00 0.00 -0.06 0.00 4 1 -0.03 -0.45 0.00 0.03 0.67 0.00 0.03 0.58 0.00 5 5 -0.07 0.04 0.00 0.00 0.00 0.00 -0.05 0.03 0.00 6 1 0.69 -0.45 0.00 0.05 -0.04 0.00 0.47 -0.30 0.00 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 11 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 28 29 30 A A A Frequencies -- 3641.4008 3643.0826 3643.5201 Red. masses -- 1.0768 1.0761 1.0761 Frc consts -- 8.4124 8.4150 8.4170 IR Inten -- 0.9486 39.2953 39.0363 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 7 0.03 -0.02 0.00 0.01 -0.01 0.00 -0.05 0.03 0.00 8 1 -0.39 0.25 0.00 -0.14 0.09 0.00 0.73 -0.47 0.00 9 7 -0.04 -0.02 0.00 0.05 0.02 0.00 -0.01 -0.01 0.00 10 1 0.60 0.31 0.00 -0.62 -0.32 0.00 0.20 0.10 0.00 11 7 0.00 0.04 0.00 0.00 0.05 0.00 0.00 0.03 0.00 12 1 -0.03 -0.57 0.00 -0.03 -0.69 0.00 -0.02 -0.43 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 5 and mass 11.00931 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 5 and mass 11.00931 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 5 and mass 11.00931 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 7 and mass 14.00307 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 7 and mass 14.00307 Atom 12 has atomic number 1 and mass 1.00783 Molecular mass: 81.08409 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 342.47869 342.48452 684.96311 X 0.94117 0.33793 0.00004 Y -0.33793 0.94117 -0.00003 Z -0.00005 0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.25290 0.25290 0.12645 Rotational constants (GHZ): 5.26965 5.26956 2.63480 Zero-point vibrational energy 245821.7 (Joules/Mol) 58.75279 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 415.05 417.59 581.84 755.73 755.83 (Kelvin) 1020.60 1023.06 1053.57 1244.10 1334.62 1335.13 1348.35 1359.11 1359.63 1359.82 1513.61 1554.99 1555.40 1792.72 1891.04 2014.68 2015.37 2147.43 2147.93 3798.68 3799.07 3813.15 5239.16 5241.58 5242.21 Zero-point correction= 0.093629 (Hartree/Particle) Thermal correction to Energy= 0.098839 Thermal correction to Enthalpy= 0.099783 Thermal correction to Gibbs Free Energy= 0.065503 Sum of electronic and zero-point Energies= -242.590968 Sum of electronic and thermal Energies= -242.585758 Sum of electronic and thermal Enthalpies= -242.584813 Sum of electronic and thermal Free Energies= -242.619094 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 62.022 20.441 72.150 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.093 Rotational 0.889 2.981 25.888 Vibrational 60.245 14.479 7.168 Vibration 1 0.685 1.695 1.483 Vibration 2 0.686 1.692 1.473 Vibration 3 0.770 1.461 0.947 Vibration 4 0.880 1.194 0.598 Vibration 5 0.880 1.194 0.598 Q Log10(Q) Ln(Q) Total Bot 0.743029D-30 -30.128994 -69.374574 Total V=0 0.865063D+13 12.937048 29.788653 Vib (Bot) 0.255170D-42 -42.593170 -98.074399 Vib (Bot) 1 0.663457D+00 -0.178187 -0.410291 Vib (Bot) 2 0.658802D+00 -0.181245 -0.417332 Vib (Bot) 3 0.439315D+00 -0.357224 -0.822539 Vib (Bot) 4 0.305819D+00 -0.514535 -1.184761 Vib (Bot) 5 0.305760D+00 -0.514620 -1.184956 Vib (V=0) 0.297079D+01 0.472872 1.088827 Vib (V=0) 1 0.133077D+01 0.124102 0.285756 Vib (V=0) 2 0.132705D+01 0.122889 0.282962 Vib (V=0) 3 0.116558D+01 0.066542 0.153219 Vib (V=0) 4 0.108611D+01 0.035874 0.082603 Vib (V=0) 5 0.108608D+01 0.035862 0.082574 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.286985D+08 7.457859 17.172354 Rotational 0.101465D+06 5.006317 11.527471 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.000122353 -0.000048683 -0.000061146 2 1 0.000039739 0.000018508 0.000016347 3 5 -0.000006939 0.000121656 -0.000061440 4 1 0.000002472 -0.000044203 0.000016433 5 5 0.000053869 -0.000063988 -0.000040415 6 1 -0.000032915 0.000022712 -0.000006446 7 7 0.000232015 -0.000136993 0.000017451 8 1 -0.000014001 0.000005630 -0.000003684 9 7 -0.000173035 -0.000102870 0.000101362 10 1 0.000007183 0.000022494 -0.000040176 11 7 0.000030914 0.000221023 0.000102470 12 1 -0.000016949 -0.000015285 -0.000040757 ------------------------------------------------------------------- Cartesian Forces: Max 0.000232015 RMS 0.000082157 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 --- 0.00857 0.00865 0.01377 0.02654 0.03931 Eigenvalues --- 0.03933 0.04351 0.04713 0.04729 0.05460 Eigenvalues --- 0.05463 0.08143 0.08147 0.13847 0.16546 Eigenvalues --- 0.16594 0.17017 0.17476 0.22382 0.32870 Eigenvalues --- 0.32892 0.60016 0.60032 0.71544 0.74306 Eigenvalues --- 0.99848 0.99897 1.15149 1.15187 1.15387 Angle between quadratic step and forces= 65.26 degrees. Linear search not attempted -- first point. TrRot= 0.000014 -0.000008 0.000345 0.000001 0.000063 0.000001 MatCor failed. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 2.44741 -0.00012 0.00000 -0.00021 -0.00020 2.44722 Y1 1.23597 -0.00005 0.00000 -0.00013 -0.00014 1.23583 Z1 0.00018 -0.00006 0.00000 -0.00004 0.00015 0.00033 X2 4.46317 0.00004 0.00000 -0.00003 -0.00002 4.46315 Y2 2.25408 0.00002 0.00000 -0.00001 -0.00002 2.25406 Z2 0.00037 0.00002 0.00000 -0.00033 -0.00027 0.00010 X3 -0.15331 -0.00001 0.00000 0.00005 0.00007 -0.15324 Y3 -2.73749 0.00012 0.00000 0.00021 0.00021 -2.73729 Z3 0.00018 -0.00006 0.00000 -0.00005 0.00031 0.00049 X4 -0.27966 0.00000 0.00000 0.00002 0.00004 -0.27963 Y4 -4.99223 -0.00004 0.00000 0.00000 -0.00001 -4.99224 Z4 0.00036 0.00002 0.00000 -0.00033 0.00004 0.00040 X5 -2.29410 0.00005 0.00000 0.00005 0.00006 -2.29403 Y5 1.50153 -0.00006 0.00000 -0.00007 -0.00008 1.50145 Z5 0.00059 -0.00004 0.00000 -0.00008 0.00041 0.00100 X6 -4.18364 -0.00003 0.00000 -0.00009 -0.00008 -4.18372 Y6 2.73826 0.00002 0.00000 0.00006 0.00005 2.73831 Z6 0.00308 -0.00001 0.00000 -0.00236 -0.00175 0.00133 X7 2.22819 0.00023 0.00000 0.00057 0.00059 2.22878 Y7 -1.45839 -0.00014 0.00000 -0.00037 -0.00037 -1.45876 Z7 0.00020 0.00002 0.00000 -0.00019 0.00002 0.00022 X8 3.82472 -0.00001 0.00000 0.00048 0.00049 3.82522 Y8 -2.50337 0.00001 0.00000 -0.00038 -0.00038 -2.50375 Z8 0.00091 0.00000 0.00000 -0.00107 -0.00097 -0.00005 X9 -2.37709 -0.00017 0.00000 -0.00037 -0.00036 -2.37745 Y9 -1.20042 -0.00010 0.00000 -0.00016 -0.00017 -1.20059 Z9 -0.00103 0.00010 0.00000 0.00141 0.00191 0.00088 X10 -4.08023 0.00001 0.00000 -0.00043 -0.00041 -4.08064 Y10 -2.06078 0.00002 0.00000 0.00008 0.00006 -2.06072 Z10 0.00173 -0.00004 0.00000 -0.00126 -0.00066 0.00108 X11 0.14887 0.00003 0.00000 -0.00001 0.00000 0.14887 Y11 2.65882 0.00022 0.00000 0.00045 0.00045 2.65927 Z11 -0.00103 0.00010 0.00000 0.00142 0.00175 0.00072 X12 0.25580 -0.00002 0.00000 -0.00019 -0.00018 0.25562 Y12 4.56394 -0.00002 0.00000 0.00040 0.00040 4.56433 Z12 0.00175 -0.00004 0.00000 -0.00127 -0.00094 0.00081 Item Value Threshold Converged? Maximum Force 0.000232 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.001909 0.001800 NO RMS Displacement 0.000626 0.001200 YES Predicted change in Energy=-4.114524D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-123|Freq|RB3LYP|6-31G(d,p)|B3H6N3|NS3516|03 -May-2018|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity| |Borazine frequency and MOs||0,1|B,1.295115,0.654048,0.000096|H,2.3618 08,1.192808,0.000194|B,-0.081128,-1.448619,0.000097|H,-0.147992,-2.641 776,0.000193|B,-1.213983,0.794575,0.000314|H,-2.213885,1.449025,0.0016 3|N,1.179108,-0.771748,0.000108|H,2.023957,-1.324726,0.000483|N,-1.257 904,-0.635235,-0.000545|H,-2.159164,-1.09052,0.000918|N,0.07878,1.4069 88,-0.000546|H,0.135364,2.415131,0.000924||Version=EM64W-G09RevD.01|St ate=1-A|HF=-242.6845966|RMSD=3.130e-009|RMSF=8.216e-005|ZeroPoint=0.09 36285|Thermal=0.0988389|Dipole=0.0001424,-0.0000157,0.0018932|DipoleDe riv=1.0222886,-0.0789182,0.00013,-0.0788658,1.1385983,-0.0000873,0.000 063,-0.0002442,0.3527187,-0.3162645,-0.093726,-0.000006,-0.0937312,-0. 1779826,-0.0000413,0.0000072,0.0000394,-0.1248849,1.1780855,-0.0109123 ,0.00013,-0.0109873,0.9832292,-0.0000846,0.0002478,0.0000404,0.3525524 ,-0.1313771,-0.0129883,0.0000353,-0.0130255,-0.3628662,0.0000222,-0.00 00331,-0.0000225,-0.1248179,1.0415958,0.0899109,-0.0003853,0.0900144,1 .1202489,0.0002527,-0.0004171,0.00027,0.352333,-0.2937879,0.1067499,0. 0001276,0.106728,-0.2005297,-0.000084,0.0001361,-0.0000891,-0.1249111, -0.852099,-0.3110364,0.0000899,-0.3109593,-1.123537,-0.0000583,0.00010 95,-0.0000718,-0.4848685,0.1435946,0.0251692,-0.0000386,0.0251515,0.16 55413,0.0000252,-0.000023,0.0000152,0.25733,-0.7866932,0.273084,-0.000 2769,0.2730514,-1.1898661,-0.0002085,-0.0008433,-0.0006619,-0.4850201, 0.1382511,-0.0221095,0.0001215,-0.0220661,0.1708565,0.0000602,0.000487 9,0.0002207,0.2572537,-1.3254597,0.0378089,0.0000788,0.0377517,-0.6509 735,0.0003401,0.0002712,0.001041,-0.4851132,0.1818658,-0.0030321,-0.00 00066,-0.0030617,0.1272809,-0.0001364,-0.0000063,-0.0005371,0.2574281| Polar=62.4407051,-0.000324,62.4392428,-0.0037673,0.0024828,27.6401121| PG=C01 [X(B3H6N3)]|NImag=0||0.55228423,0.00961386,0.53819619,0.0001128 7,-0.00001979,0.13255681,-0.18823490,-0.07243946,-0.00002208,0.2040493 6,-0.07242592,-0.08142628,-0.00001041,0.08113925,0.08439880,-0.0000048 9,-0.00001058,-0.04287973,0.00002890,0.00000624,0.02097499,0.02200761, -0.05690858,0.00001125,0.00069257,0.00480246,-0.00000159,0.53360156,-0 .02326477,-0.01295872,0.00000445,0.00101567,-0.00249336,0.00000081,0.0 0137705,0.55723781,0.00000039,-0.00001214,0.00292822,-0.00000111,0.000 00078,0.00369167,0.00006377,-0.00009462,0.13286926,-0.00411675,0.00270 341,-0.00000116,-0.00004057,-0.00116668,-0.00000016,-0.04541400,-0.010 07195,0.00000060,0.04405771,-0.00108559,0.00231976,0.00000069,-0.00024 800,-0.00065864,-0.00000002,-0.01007111,-0.22424527,0.00002417,0.01126 637,0.24438725,-0.00000137,0.00000112,0.00369357,-0.00000005,0.0000001 6,-0.00048464,0.00000761,0.00000843,-0.04288659,0.00000592,-0.00002869 ,0.02099956,-0.03905291,0.02168594,0.00002339,0.00140239,0.00048480,-0 .00000086,0.03047127,0.01838671,0.00001482,-0.00421626,0.00182143,-0.0 0000335,0.55027728,-0.01196292,0.04798743,-0.00000611,0.00427287,-0.00 321035,0.00000326,0.05205163,-0.02156853,-0.00001865,-0.00196983,0.002 41103,-0.00000051,-0.01056639,0.54103169,-0.00001376,0.00000270,0.0029 6230,-0.00000219,0.00000166,0.00369017,-0.00000819,0.00001147,0.002921 81,-0.00000238,0.00000131,0.00369482,-0.00034972,0.00022813,0.13263517 ,0.00082260,-0.00473251,0.00000885,-0.00111700,0.00054556,-0.00000204, 0.00000836,-0.00129325,0.00000297,0.00010853,0.00016209,0.00000007,-0. 17078630,0.08243411,0.00016789,0.18450492,-0.00093956,-0.00262104,0.00 000061,-0.00037329,0.00041748,-0.00000097,-0.00508470,-0.00180880,-0.0 0000836,0.00108070,-0.00080787,0.00000226,0.08243837,-0.09879570,-0.00 010998,-0.09235183,0.10385823,0.00000174,0.00000335,0.00369233,0.00000 152,-0.00000118,-0.00048500,-0.00000236,-0.00000295,0.00369138,0.00000 169,-0.00000092,-0.00048457,0.00016173,-0.00010611,-0.04291215,-0.0002 0303,0.00013310,0.02100758,-0.10479742,0.00091647,-0.00002232,0.002116 08,-0.02476250,-0.00000214,-0.24077859,-0.10547332,-0.00000232,-0.0003 2761,-0.00239904,-0.00000280,-0.01180371,-0.02239601,-0.00000650,0.000 45412,0.00169095,-0.00000096,0.72008064,-0.04618815,-0.28638661,-0.000 00728,-0.00133232,-0.01218909,0.00000217,-0.05839781,-0.15054676,0.000 02316,-0.02581516,-0.00974224,0.00000111,-0.02237879,-0.03128785,0.000 00460,0.00169197,0.00193009,0.00000062,-0.07933657,0.65089238,-0.00001 130,0.00001303,-0.04738778,-0.00000087,-0.00000200,0.01118548,-0.00001 587,0.00000520,-0.04758782,0.00000148,0.00000157,0.01117058,-0.0000070 3,0.00000437,-0.00396990,-0.00000056,0.00000036,-0.00048879,0.00017251 ,-0.00011307,0.07155880,0.00386765,-0.00324057,0.00000191,0.00002625,- 0.00027382,0.00000148,-0.01518332,0.01979598,-0.00000986,0.00206905,-0 .00021724,0.00000113,-0.00031994,-0.00131570,0.00000084,0.00007974,0.0 0006653,0.00000041,-0.33626553,0.18125283,-0.00013146,0.34774238,0.028 10156,-0.00794303,0.00001167,-0.00111122,0.00185064,-0.00000059,-0.011 56006,0.01109654,-0.00000636,0.00061471,-0.00019166,-0.00000114,-0.001 31552,-0.00146765,-0.00000054,0.00006647,0.00013791,-0.00000027,0.1812 7287,-0.17805832,0.00008605,-0.19142215,0.18065352,-0.00000075,-0.0000 0179,-0.00185797,0.00000117,-0.00000080,-0.00291186,0.00000121,0.00000 145,-0.00189041,0.00000120,-0.00000074,-0.00291526,-0.00000027,0.00000 016,-0.00035957,-0.00000055,0.00000036,-0.00055801,-0.00014157,0.00009 281,-0.01934062,0.00013727,-0.00008994,0.01854690,-0.00688583,0.019725 05,-0.00000428,0.00010514,-0.00148114,0.00000177,-0.22147936,0.1134713 4,-0.00009434,0.00268185,0.00100664,-0.00000155,-0.10211003,-0.0219379 5,0.00005325,0.00483160,0.02284070,0.00002323,-0.04821201,-0.00362155, -0.00001217,-0.00352144,-0.00359895,-0.00000062,0.73661550,0.01967673, -0.03611266,0.00000500,-0.00148021,0.00229013,0.00000038,0.06633966,-0 .16972548,0.00011344,0.02443328,-0.01275755,0.00001992,0.02528347,-0.2 8920675,-0.00019575,-0.00058694,-0.01488639,-0.00001289,0.01389613,0.0 4536482,-0.00001582,-0.00405565,-0.00016265,-0.00000728,0.07000375,0.6 3365499,0.00000561,0.00000108,-0.00397391,-0.00000092,-0.00000038,-0.0 0048792,-0.00002388,0.00006764,-0.04754813,-0.00000584,0.00000176,0.01 117678,0.00005109,-0.00010950,-0.04727398,0.00000570,-0.00002742,0.011 18041,-0.00000168,-0.00001963,0.00807456,0.00000278,0.00000139,0.00436 516,-0.00054608,-0.00019969,0.07148469,-0.00003770,0.00115817,0.000000 20,0.00006594,-0.00005842,-0.00000066,-0.01576192,-0.01678053,0.000031 21,0.00199031,-0.00002272,-0.00000597,0.00096682,0.00223566,-0.0000003 7,0.00020168,0.00046059,-0.00000506,-0.00264419,0.00432997,0.00000138, -0.00077012,-0.00080683,-0.00000086,-0.37438099,-0.15911708,0.00052228 ,0.38800223,0.00115676,-0.00174362,-0.00000037,-0.00005822,0.00015193, -0.00000029,0.01457740,0.01169123,-0.00002342,-0.00086086,-0.00011766, -0.00000161,-0.02914803,-0.00506059,0.00004385,0.00129643,0.00165806,- 0.00000204,0.00387372,-0.00105136,0.00000675,0.00093967,0.00041047,0.0 0000254,-0.15907978,-0.13967170,0.00025431,0.16803827,0.14014756,0.000 00335,-0.00000443,-0.00035481,0.00000042,0.00000006,-0.00055768,-0.000 03865,0.00000498,-0.00187632,-0.00000144,0.00000031,-0.00291674,-0.000 02001,-0.00001834,-0.00187698,-0.00000353,0.00000166,-0.00291169,0.000 00046,0.00001115,0.00437182,-0.00000255,0.00000084,0.00127937,0.000610 51,0.00028627,-0.01936960,-0.00054912,-0.00027287,0.01856470,-0.243954 17,0.05652980,-0.00014262,-0.01961188,0.01469069,-0.00001894,-0.045846 11,0.00267807,-0.00000655,0.00302687,-0.00020475,0.00000035,-0.2606129 1,-0.04381982,0.00020174,-0.01988827,-0.01137720,0.00002128,0.02649424 ,0.04665864,0.00000952,0.00210254,-0.00159240,0.00000645,0.01735862,-0 .05188493,-0.00001755,0.00230953,0.00068148,0.00000002,0.59926762,0.10 367545,-0.14714255,0.00004087,-0.00872724,0.00953740,-0.00000655,0.002 71260,0.00278530,0.00000203,-0.00020580,-0.00063404,-0.00000177,-0.091 02663,-0.13096786,0.00003000,0.01205242,0.00983780,-0.00001617,0.02911 376,-0.02954392,0.00001756,-0.00113489,-0.00579277,0.00000348,-0.03436 597,-0.02010868,0.00003168,0.00023359,-0.00599780,-0.00000710,0.009756 21,0.77159988,-0.00007175,-0.00000608,-0.04748845,-0.00000384,0.000004 61,0.01117612,0.00000130,-0.00000559,-0.00395633,-0.00000002,0.0000009 7,-0.00048988,0.00012122,-0.00000258,-0.04761879,0.00002703,0.00000578 ,0.01117640,0.00001741,0.00000923,0.00804316,-0.00000014,-0.00000314,0 .00436337,-0.00003634,0.00000352,0.00800386,0.00000442,-0.00000739,0.0 0437031,-0.00003503,0.00058283,0.07189484,0.00809760,0.02498841,0.0000 3399,0.00054661,-0.00149426,-0.00000087,-0.00231807,0.00015901,0.00000 042,0.00018086,-0.00000809,0.,0.00578430,-0.02702565,-0.00004061,0.000 78003,0.00154875,-0.00000017,-0.00431603,0.00313694,-0.00000564,0.0001 7274,0.00135152,-0.00000267,-0.00500304,-0.00250821,0.00000849,0.00005 841,-0.00141684,0.00000053,-0.06064609,-0.02208349,-0.00002427,0.05666 268,-0.00635746,-0.01216888,-0.00001933,-0.00065783,0.00133134,0.00000 614,0.00016147,0.00053604,-0.00000003,-0.00000819,0.00003690,0.0000007 3,0.00433465,-0.00986487,-0.00001744,0.00071548,0.00108023,0.00000546, 0.00360355,0.00061885,-0.00000400,-0.00039500,-0.00053301,-0.00000024, -0.00296213,0.00132193,-0.00000123,0.00032932,-0.00041652,-0.00000254, -0.02211578,-0.45357277,-0.00058216,0.02335191,0.47163077,-0.00002015, 0.00003354,-0.00189058,-0.00000095,0.00000127,-0.00291160,0.00000540,- 0.00000127,-0.00035674,0.00000011,-0.00000040,-0.00055764,0.00000899,0 .00002589,-0.00189290,-0.00000280,0.00000260,-0.00290791,-0.00001009,- 0.00000486,0.00437052,-0.00000180,0.00000203,0.00127891,0.00000662,0.0 0000290,0.00436807,0.00000255,0.00000055,0.00127763,-0.00001868,-0.000 67689,-0.01947460,0.00003080,0.00061464,0.01869684||0.00012235,0.00004 868,0.00006115,-0.00003974,-0.00001851,-0.00001635,0.00000694,-0.00012 166,0.00006144,-0.00000247,0.00004420,-0.00001643,-0.00005387,0.000063 99,0.00004041,0.00003291,-0.00002271,0.00000645,-0.00023202,0.00013699 ,-0.00001745,0.00001400,-0.00000563,0.00000368,0.00017303,0.00010287,- 0.00010136,-0.00000718,-0.00002249,0.00004018,-0.00003091,-0.00022102, -0.00010247,0.00001695,0.00001529,0.00004076|||@ LEARN FROM YESTERDAY, LIVE FOR TODAY, LOOK TO TOMORROW, REST THIS AFTERNOON. -- SNOOPY Job cpu time: 0 days 0 hours 1 minutes 7.0 seconds. File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 03 22:50:57 2018.