Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6520. 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 17-May-2018 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\pes116\2nd Year Labs\Computational\Inorganic\PES_boraz ine_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 D3h ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 0. -2.6459 0. H 2.09511 -1.20961 0. H 2.29141 1.32295 0. H 0. 2.41922 0. H -2.29141 1.32295 0. H -2.09511 -1.20961 0. B -1.25657 0.72548 0. B 1.25657 0.72548 0. B 0. -1.45096 0. N 0. 1.40949 0. N 1.22065 -0.70474 0. N -1.22065 -0.70474 0. 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 1 0 0.000000 -2.645897 0.000000 2 1 0 2.095109 -1.209612 0.000000 3 1 0 2.291414 1.322948 0.000000 4 1 0 0.000000 2.419223 0.000000 5 1 0 -2.291414 1.322948 0.000000 6 1 0 -2.095109 -1.209612 0.000000 7 5 0 -1.256568 0.725480 0.000000 8 5 0 1.256568 0.725480 0.000000 9 5 0 0.000000 -1.450960 0.000000 10 7 0 0.000000 1.409485 0.000000 11 7 0 1.220650 -0.704742 0.000000 12 7 0 -1.220650 -0.704742 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540157 0.000000 3 H 4.582828 2.540157 0.000000 4 H 5.065120 4.190218 2.540157 0.000000 5 H 4.582828 5.065120 4.582828 2.540157 0.000000 6 H 2.540157 4.190218 5.065120 4.190218 2.540157 7 B 3.597936 3.870183 3.597936 2.108964 1.194937 8 B 3.597936 2.108965 1.194937 2.108964 3.597936 9 B 1.194937 2.108964 3.597936 3.870183 3.597936 10 N 4.055382 3.353975 2.293047 1.009738 2.293047 11 N 2.293048 1.009739 2.293047 3.353974 4.055382 12 N 2.293048 3.353975 4.055382 3.353974 2.293047 6 7 8 9 10 6 H 0.000000 7 B 2.108965 0.000000 8 B 3.870183 2.513136 0.000000 9 B 2.108964 2.513136 2.513136 0.000000 10 N 3.353975 1.430673 1.430673 2.860445 0.000000 11 N 3.353975 2.860445 1.430673 1.430674 2.441299 12 N 1.009739 1.430673 2.860445 1.430674 2.441299 11 12 11 N 0.000000 12 N 2.441300 0.000000 Stoichiometry B3H6N3 Framework group C3H[SGH(B3H6N3)] Deg. of freedom 7 Full point group C3H NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.645897 0.000000 0.000000 2 1 0 1.209612 2.095109 0.000000 3 1 0 -1.322949 2.291414 0.000000 4 1 0 -2.419224 0.000000 0.000000 5 1 0 -1.322949 -2.291414 0.000000 6 1 0 1.209612 -2.095109 0.000000 7 5 0 -0.725480 -1.256568 0.000000 8 5 0 -0.725480 1.256568 0.000000 9 5 0 1.450960 0.000000 0.000000 10 7 0 -1.409485 0.000000 0.000000 11 7 0 0.704742 1.220650 0.000000 12 7 0 0.704742 -1.220650 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2684079 5.2684079 2.6342039 Standard basis: 6-31G(d,p) (6D, 7F) There are 90 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 90 symmetry adapted basis functions of A' symmetry. There are 30 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 197.7428650155 Hartrees. NAtoms= 12 NActive= 12 NUniq= 4 SFac= 4.00D+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= 8.27D-03 NBF= 90 30 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 90 30 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. Initial guess orbital symmetries: Occupied (A') (E') (E') (A') (E') (E') (A') (E') (E') (A') (E') (E') (A') (E') (E') (A') (A") (E') (E') (E") (E") Virtual (E") (E") (A") (A') (E') (E') (A') (E') (E') (A') (E') (E') (A') (E') (E') (A") (E') (E') (E") (E") (A') (E') (E') (A') (A') (E") (E") (E') (E') (E') (E') (A") (A') (E') (E') (A') (A') (E') (E') (A") (A') (A") (E") (E") (E') (E') (E") (E") (A') (E') (E') (A') (A') (E') (E') (E') (E') (E") (E") (A") (E') (E') (A') (E") (E") (A') (A") (E') (E') (E") (E") (A') (E') (E') (A') (A") (E') (E') (E") (E") (E') (E') (A") (A') (E') (E') (A') (E') (E') (A') (E') (E') (A') (E') (E') (A') (E') (E') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=40482890. 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) = -242.684582193 A.U. after 10 cycles NFock= 10 Conv=0.81D-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 symmetry-blocked form, NReq=40423315. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 15. 15 vectors produced by pass 0 Test12= 1.39D-14 6.67D-09 XBig12= 4.71D+01 3.45D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 1.39D-14 6.67D-09 XBig12= 5.81D+00 6.89D-01. 15 vectors produced by pass 2 Test12= 1.39D-14 6.67D-09 XBig12= 2.05D-01 8.92D-02. 15 vectors produced by pass 3 Test12= 1.39D-14 6.67D-09 XBig12= 2.56D-03 9.11D-03. 15 vectors produced by pass 4 Test12= 1.39D-14 6.67D-09 XBig12= 2.81D-05 8.92D-04. 15 vectors produced by pass 5 Test12= 1.39D-14 6.67D-09 XBig12= 1.36D-07 4.88D-05. 12 vectors produced by pass 6 Test12= 1.39D-14 6.67D-09 XBig12= 4.44D-10 3.83D-06. 3 vectors produced by pass 7 Test12= 1.39D-14 6.67D-09 XBig12= 6.25D-13 1.57D-07. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 105 with 15 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 (E') (E') (A') (A') (E') (E') (A') (E') (E') (A') (E') (E') (E') (E') (A') (A') (A") (E') (E') (E") (E") Virtual (E") (E") (A') (E') (E') (A") (A') (E') (E') (A') (E') (E') (A') (E') (E') (A") (E') (E') (E") (E") (A') (E') (E') (A') (A') (E') (E') (E") (E") (E') (E') (A') (A") (A') (E') (E') (A') (E') (E') (A") (A') (A") (E") (E") (E') (E') (E") (E") (A') (E') (E') (A') (A') (E') (E') (E') (E') (E") (E") (A") (E') (E') (A') (E") (E") (A') (A") (E') (E') (E") (E") (A') (E') (E') (A') (A") (E') (E') (E") (E") (E') (E') (A") (E') (E') (A') (A') (E') (E') (A') (E') (E') (A') (E') (E') (A') (E') (E') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -14.31546 -14.31546 -14.31546 -6.74680 -6.74679 Alpha occ. eigenvalues -- -6.74679 -0.88851 -0.83512 -0.83512 -0.55131 Alpha occ. eigenvalues -- -0.52454 -0.52454 -0.43400 -0.43400 -0.43197 Alpha occ. eigenvalues -- -0.38649 -0.36129 -0.31994 -0.31994 -0.27590 Alpha occ. eigenvalues -- -0.27590 Alpha virt. eigenvalues -- 0.02422 0.02422 0.08953 0.11824 0.11824 Alpha virt. eigenvalues -- 0.12498 0.16905 0.19643 0.19643 0.24252 Alpha virt. eigenvalues -- 0.27183 0.27183 0.28709 0.34562 0.34562 Alpha virt. eigenvalues -- 0.42110 0.45498 0.45498 0.47913 0.47913 Alpha virt. eigenvalues -- 0.50085 0.55303 0.55303 0.63677 0.67010 Alpha virt. eigenvalues -- 0.76392 0.76392 0.79019 0.79019 0.83803 Alpha virt. eigenvalues -- 0.83803 0.87428 0.88028 0.88499 0.88912 Alpha virt. eigenvalues -- 0.88912 1.02091 1.07220 1.07220 1.09347 Alpha virt. eigenvalues -- 1.11084 1.12903 1.20958 1.20958 1.24712 Alpha virt. eigenvalues -- 1.24712 1.30855 1.30855 1.31037 1.42169 Alpha virt. eigenvalues -- 1.42169 1.49852 1.66268 1.74471 1.74471 Alpha virt. eigenvalues -- 1.80265 1.80265 1.84795 1.84795 1.91398 Alpha virt. eigenvalues -- 1.93278 1.93278 1.98909 2.14871 2.14871 Alpha virt. eigenvalues -- 2.29922 2.32516 2.33070 2.33070 2.34731 Alpha virt. eigenvalues -- 2.34731 2.35657 2.37693 2.37693 2.44112 Alpha virt. eigenvalues -- 2.47244 2.49616 2.49616 2.59836 2.59836 Alpha virt. eigenvalues -- 2.71119 2.71119 2.73526 2.90052 2.90052 Alpha virt. eigenvalues -- 2.90130 3.11327 3.14820 3.14820 3.15237 Alpha virt. eigenvalues -- 3.44218 3.44218 3.56573 3.62912 3.62912 Alpha virt. eigenvalues -- 4.02029 4.16619 4.16619 4.31303 Molecular Orbital Coefficients: 1 2 3 4 5 (E')--O (E')--O (A')--O (A')--O (E')--O Eigenvalues -- -14.31546 -14.31546 -14.31546 -6.74680 -6.74679 1 1 H 1S 0.00000 -0.00001 0.00001 -0.00061 0.00004 2 2S 0.00000 0.00000 0.00006 0.00411 0.00002 3 3PX 0.00001 -0.00001 0.00002 0.00002 0.00001 4 3PY 0.00001 0.00000 0.00000 0.00000 -0.00009 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 H 1S -0.00010 -0.00014 0.00014 -0.00023 -0.00002 7 2S 0.00019 0.00025 -0.00033 0.00026 -0.00041 8 3PX -0.00003 -0.00003 0.00002 -0.00012 0.00032 9 3PY -0.00005 -0.00007 0.00003 -0.00021 0.00006 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 3 H 1S -0.00001 0.00000 0.00001 -0.00061 0.00050 12 2S 0.00000 0.00000 0.00006 0.00411 0.00030 13 3PX 0.00001 0.00001 -0.00001 -0.00001 -0.00011 14 3PY -0.00001 0.00001 0.00002 0.00001 0.00010 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 H 1S -0.00007 0.00016 0.00014 -0.00023 0.00000 17 2S 0.00012 -0.00029 -0.00033 0.00026 0.00003 18 3PX 0.00004 -0.00009 -0.00004 0.00024 0.00001 19 3PY 0.00001 0.00000 0.00000 0.00000 -0.00055 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5 H 1S 0.00000 0.00001 0.00001 -0.00061 -0.00053 22 2S 0.00000 0.00000 0.00006 0.00411 -0.00032 23 3PX -0.00001 0.00000 -0.00001 -0.00001 0.00011 24 3PY 0.00000 -0.00001 -0.00002 -0.00001 0.00011 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6 H 1S 0.00017 -0.00002 0.00014 -0.00023 0.00002 27 2S -0.00031 0.00004 -0.00033 0.00026 0.00038 28 3PX 0.00005 0.00000 0.00002 -0.00012 -0.00036 29 3PY -0.00008 0.00001 -0.00003 0.00021 0.00002 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 7 B 1S 0.00000 0.00000 0.00001 0.57325 0.72548 32 2S 0.00007 0.00010 0.00022 0.03277 0.04131 33 2PX 0.00039 -0.00018 0.00015 0.00080 0.00057 34 2PY -0.00011 0.00026 0.00025 0.00139 0.00108 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00029 -0.00038 -0.00054 -0.00460 -0.00872 37 3PX -0.00030 0.00013 -0.00004 0.00283 -0.00168 38 3PY 0.00007 -0.00022 -0.00007 0.00490 -0.00208 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00022 0.00001 0.00021 -0.00478 -0.00625 41 4YY -0.00009 0.00017 0.00011 -0.00456 -0.00692 42 4ZZ -0.00003 -0.00004 -0.00006 -0.00588 -0.00750 43 4XY 0.00005 -0.00012 -0.00009 0.00022 -0.00028 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 8 B 1S 0.00000 0.00000 0.00001 0.57325 -0.67584 47 2S -0.00012 0.00001 0.00022 0.03277 -0.03848 48 2PX -0.00013 -0.00041 0.00015 0.00080 -0.00052 49 2PY 0.00012 -0.00026 -0.00025 -0.00139 0.00101 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00047 -0.00006 -0.00054 -0.00460 0.00813 52 3PX 0.00011 0.00030 -0.00004 0.00283 0.00168 53 3PY -0.00011 0.00020 0.00007 -0.00490 -0.00188 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00016 -0.00015 0.00021 -0.00478 0.00578 56 4YY -0.00006 0.00018 0.00011 -0.00456 0.00649 57 4ZZ 0.00005 -0.00001 -0.00006 -0.00588 0.00699 58 4XY -0.00005 0.00012 0.00009 -0.00022 -0.00023 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 9 B 1S 0.00000 0.00000 0.00001 0.57325 -0.04964 62 2S 0.00005 -0.00011 0.00022 0.03277 -0.00283 63 2PX -0.00007 0.00016 -0.00029 -0.00160 0.00008 64 2PY -0.00045 -0.00019 0.00000 0.00000 0.00011 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.00019 0.00044 -0.00054 -0.00460 0.00060 67 3PX 0.00006 -0.00014 0.00008 -0.00566 -0.00018 68 3PY 0.00033 0.00014 0.00000 0.00000 0.00093 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00002 -0.00004 0.00007 -0.00446 0.00048 71 4YY 0.00007 -0.00016 0.00025 -0.00489 0.00042 72 4ZZ -0.00002 0.00004 -0.00006 -0.00588 0.00051 73 4XY 0.00021 0.00009 0.00000 0.00000 0.00044 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 N 1S -0.31863 0.74518 0.57308 -0.00007 -0.00002 77 2S -0.01117 0.02611 0.02017 0.00097 -0.00001 78 2PX 0.00015 -0.00035 -0.00025 0.00038 0.00001 79 2PY 0.00000 0.00000 0.00000 0.00000 -0.00027 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -0.00145 0.00338 0.00246 -0.00857 0.00007 82 3PX -0.00004 0.00010 -0.00010 -0.00492 -0.00005 83 3PY 0.00002 0.00001 0.00000 0.00000 0.00317 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.00268 -0.00626 -0.00491 0.00006 -0.00003 86 4YY 0.00277 -0.00648 -0.00501 0.00042 -0.00001 87 4ZZ 0.00272 -0.00637 -0.00486 0.00066 0.00000 88 4XY 0.00003 0.00001 0.00000 0.00000 -0.00035 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 11 N 1S -0.48603 -0.64853 0.57308 -0.00007 0.00025 92 2S -0.01703 -0.02273 0.02017 0.00097 0.00013 93 2PX -0.00011 -0.00015 0.00012 -0.00019 0.00016 94 2PY -0.00020 -0.00026 0.00021 -0.00033 0.00004 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S -0.00220 -0.00294 0.00246 -0.00857 -0.00106 97 3PX 0.00002 0.00006 0.00005 0.00246 -0.00158 98 3PY 0.00007 0.00007 0.00009 0.00426 0.00010 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX 0.00421 0.00558 -0.00499 0.00033 0.00015 101 4YY 0.00410 0.00551 -0.00493 0.00015 0.00049 102 4ZZ 0.00415 0.00554 -0.00486 0.00066 -0.00004 103 4XY -0.00006 -0.00011 0.00005 -0.00018 0.00003 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 N 1S 0.80466 -0.09665 0.57308 -0.00007 -0.00024 107 2S 0.02820 -0.00339 0.02017 0.00097 -0.00012 108 2PX 0.00019 -0.00002 0.00012 -0.00019 -0.00018 109 2PY -0.00033 0.00004 -0.00021 0.00033 0.00002 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S 0.00365 -0.00044 0.00246 -0.00857 0.00099 112 3PX -0.00005 0.00003 0.00005 0.00246 0.00185 113 3PY 0.00010 0.00000 -0.00009 -0.00426 0.00031 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX -0.00694 0.00081 -0.00499 0.00033 -0.00010 116 4YY -0.00682 0.00084 -0.00493 0.00015 -0.00049 117 4ZZ -0.00688 0.00083 -0.00486 0.00066 0.00004 118 4XY -0.00012 0.00003 -0.00005 0.00018 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (E')--O (A')--O (E')--O (E')--O (A')--O Eigenvalues -- -6.74679 -0.88851 -0.83512 -0.83512 -0.55131 1 1 H 1S -0.00059 0.01313 0.00029 -0.01367 -0.01441 2 2S -0.00036 -0.00099 -0.00004 0.00202 -0.00445 3 3PX -0.00017 -0.00180 -0.00005 0.00212 0.00219 4 3PY -0.00001 0.00000 -0.00170 -0.00004 0.00000 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 H 1S 0.00001 0.07131 -0.11541 -0.06999 -0.15888 7 2S 0.00021 0.00671 -0.02403 -0.01457 -0.08547 8 3PX 0.00038 -0.00472 0.00738 0.00444 0.00417 9 3PY -0.00034 -0.00817 0.01274 0.00775 0.00723 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 3 H 1S 0.00033 0.01313 -0.01198 0.00658 -0.01441 12 2S 0.00020 -0.00099 0.00177 -0.00097 -0.00445 13 3PX 0.00002 0.00090 -0.00164 -0.00078 -0.00110 14 3PY 0.00012 -0.00156 0.00120 -0.00163 0.00190 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 H 1S -0.00003 0.07131 -0.00291 0.13494 -0.15888 17 2S -0.00046 0.00671 -0.00061 0.02809 -0.08547 18 3PX -0.00024 0.00944 -0.00037 0.01721 -0.00834 19 3PY -0.00003 0.00000 -0.00003 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5 H 1S 0.00027 0.01313 0.01169 0.00709 -0.01441 22 2S 0.00016 -0.00099 -0.00173 -0.00104 -0.00445 23 3PX 0.00003 0.00090 0.00167 -0.00071 -0.00110 24 3PY -0.00011 0.00156 0.00113 0.00168 -0.00190 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6 H 1S 0.00001 0.07131 0.11831 -0.06495 -0.15888 27 2S 0.00025 0.00671 0.02463 -0.01352 -0.08547 28 3PX 0.00034 -0.00472 -0.00756 0.00412 0.00417 29 3PY 0.00034 0.00817 0.01306 -0.00719 -0.00723 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 7 B 1S -0.36154 -0.06918 -0.04596 -0.02787 -0.03780 32 2S -0.02059 0.09786 0.06906 0.04188 0.06509 33 2PX -0.00039 0.03314 0.07835 -0.08828 0.05595 34 2PY -0.00048 0.05739 -0.00334 0.07637 0.09691 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00435 0.01730 0.00101 0.00064 0.04679 37 3PX -0.00007 -0.00659 -0.01324 0.00323 0.01343 38 3PY 0.00156 -0.01141 -0.01140 -0.01340 0.02327 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00348 0.01124 0.01707 -0.01124 -0.00324 41 4YY 0.00308 0.00610 -0.00775 0.01689 0.01009 42 4ZZ 0.00374 -0.00994 -0.00591 -0.00359 -0.00479 43 4XY 0.00038 -0.00514 0.00071 -0.01396 0.01333 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 8 B 1S -0.44751 -0.06918 0.04712 -0.02587 -0.03780 47 2S -0.02548 0.09786 -0.07080 0.03887 0.06509 48 2PX -0.00045 0.03314 -0.07447 -0.09157 0.05595 49 2PY 0.00061 -0.05739 -0.00005 -0.07645 -0.09691 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00538 0.01730 -0.00106 0.00056 0.04679 52 3PX 0.00014 -0.00659 0.01307 0.00379 0.01344 53 3PY -0.00180 0.01142 -0.01196 0.01292 -0.02327 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00422 0.01124 -0.01657 -0.01197 -0.00324 56 4YY 0.00390 0.00610 0.00702 0.01721 0.01009 57 4ZZ 0.00463 -0.00994 0.00606 -0.00333 -0.00479 58 4XY -0.00041 0.00514 0.00011 0.01398 -0.01333 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 9 B 1S 0.80905 -0.06918 -0.00116 0.05374 -0.03780 62 2S 0.04607 0.09786 0.00174 -0.08074 0.06509 63 2PX -0.00136 -0.06627 -0.00091 0.04242 -0.11190 64 2PY 0.00001 0.00000 -0.13404 -0.00289 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.00973 0.01730 0.00004 -0.00119 0.04679 67 3PX 0.00295 0.01318 0.00040 -0.01928 -0.02687 68 3PY 0.00006 0.00000 0.01111 0.00024 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.00776 0.00353 -0.00003 0.00119 0.01675 71 4YY -0.00693 0.01381 0.00026 -0.01208 -0.00990 72 4ZZ -0.00836 -0.00994 -0.00015 0.00691 -0.00479 73 4XY 0.00003 0.00000 0.02461 0.00053 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 N 1S 0.00028 -0.11422 0.00369 -0.17104 0.01436 77 2S 0.00015 0.23216 -0.00757 0.35088 -0.02938 78 2PX -0.00013 0.01631 0.00074 -0.03452 0.26457 79 2PY -0.00002 0.00000 -0.01842 -0.00040 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -0.00118 0.23342 -0.00766 0.35554 -0.06454 82 3PX 0.00078 0.00790 0.00027 -0.01226 0.10386 83 3PY 0.00019 0.00000 -0.01459 -0.00031 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.00047 -0.00033 0.00011 -0.00503 -0.00395 86 4YY 0.00023 -0.00063 0.00007 -0.00328 0.00526 87 4ZZ -0.00005 -0.00792 0.00025 -0.01181 0.00295 88 4XY -0.00002 0.00000 -0.00368 -0.00008 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 11 N 1S -0.00013 -0.11422 0.14628 0.08871 0.01436 92 2S -0.00007 0.23216 -0.30009 -0.18199 -0.02938 93 2PX 0.00018 -0.00816 -0.00649 -0.02260 -0.13229 94 2PY -0.00017 -0.01413 -0.03035 -0.00763 -0.22913 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00053 0.23342 -0.30408 -0.18440 -0.06454 97 3PX -0.00229 -0.00395 0.00131 -0.01399 -0.05193 98 3PY 0.00172 -0.00684 -0.01286 0.00073 -0.08995 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX -0.00036 -0.00056 0.00175 0.00429 0.00296 101 4YY 0.00005 -0.00040 0.00536 0.00002 -0.00165 102 4ZZ 0.00002 -0.00792 0.01010 0.00613 0.00295 103 4XY -0.00021 0.00015 -0.00020 0.00203 -0.00461 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 N 1S -0.00016 -0.11422 -0.14997 0.08233 0.01436 107 2S -0.00008 0.23216 0.30766 -0.16889 -0.02938 108 2PX 0.00016 -0.00816 0.00745 -0.02230 -0.13229 109 2PY 0.00017 0.01413 -0.03065 0.00631 0.22913 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S 0.00065 0.23342 0.31173 -0.17114 -0.06454 112 3PX -0.00208 -0.00395 -0.00071 -0.01402 -0.05193 113 3PY -0.00170 0.00684 -0.01282 -0.00129 0.08995 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX -0.00038 -0.00056 -0.00193 0.00421 0.00296 116 4YY -0.00001 -0.00040 -0.00536 -0.00021 -0.00165 117 4ZZ 0.00003 -0.00792 -0.01036 0.00569 0.00295 118 4XY 0.00021 -0.00015 -0.00012 -0.00204 0.00461 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 (E')--O (E')--O (E')--O (E')--O (A')--O Eigenvalues -- -0.52454 -0.52454 -0.43400 -0.43400 -0.43197 1 1 H 1S 0.00023 0.10366 0.03678 0.07942 0.00000 2 2S 0.00009 0.03580 0.02617 0.05649 0.00000 3 3PX -0.00002 -0.00745 -0.00191 -0.00413 0.00000 4 3PY -0.00064 0.00000 -0.00181 0.00084 0.00125 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 H 1S -0.08217 -0.04720 0.20766 0.01872 0.00000 7 2S -0.04430 -0.02544 0.15751 0.01420 0.00000 8 3PX -0.00149 0.00823 -0.00323 0.00319 0.00975 9 3PY 0.00649 -0.00152 -0.00488 -0.00245 -0.00563 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 3 H 1S 0.08965 -0.05203 0.05039 -0.07157 0.00000 12 2S 0.03096 -0.01797 0.03584 -0.05090 0.00000 13 3PX 0.00295 -0.00235 -0.00010 -0.00286 -0.00108 14 3PY -0.00574 0.00296 -0.00309 0.00265 -0.00063 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 H 1S 0.00021 0.09476 -0.08762 -0.18920 0.00000 17 2S 0.00012 0.05109 -0.06646 -0.14351 0.00000 18 3PX 0.00001 0.00562 -0.00247 -0.00532 0.00000 19 3PY 0.00910 -0.00002 0.00363 -0.00168 0.01126 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5 H 1S -0.08988 -0.05163 -0.08717 -0.00786 0.00000 22 2S -0.03104 -0.01782 -0.06200 -0.00558 0.00000 23 3PX -0.00296 -0.00234 -0.00211 -0.00192 0.00108 24 3PY -0.00576 -0.00294 -0.00402 0.00064 -0.00063 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6 H 1S 0.08196 -0.04756 -0.12004 0.17048 0.00000 27 2S 0.04419 -0.02564 -0.09105 0.12931 0.00000 28 3PX 0.00152 0.00822 0.00452 -0.00041 -0.00975 29 3PY 0.00649 0.00149 -0.00129 0.00530 -0.00563 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 7 B 1S 0.13166 0.07562 0.01301 0.00117 0.00000 32 2S -0.22217 -0.12762 -0.01929 -0.00174 0.00000 33 2PX 0.02994 -0.07870 0.08871 -0.14785 0.21857 34 2PY -0.04379 0.03021 0.12148 0.10092 -0.12619 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.12043 -0.06916 -0.00578 -0.00050 -0.00001 37 3PX 0.03575 0.00666 0.03168 -0.00292 0.07517 38 3PY 0.04807 0.03564 0.05369 0.00819 -0.04341 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00561 -0.00526 0.00147 -0.02584 0.01253 41 4YY -0.00154 0.00116 0.00176 0.02613 -0.01254 42 4ZZ 0.01250 0.00718 -0.00078 -0.00007 0.00000 43 4XY 0.00642 0.00233 0.00648 -0.01673 0.00836 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 8 B 1S -0.13132 0.07621 -0.00752 0.01068 0.00000 47 2S 0.22161 -0.12860 0.01115 -0.01583 0.00000 48 2PX -0.03029 -0.07856 -0.17014 -0.02797 -0.21857 49 2PY -0.04392 -0.03002 0.00160 -0.15793 -0.12619 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.12011 -0.06971 0.00333 -0.00476 -0.00001 52 3PX -0.03572 0.00680 -0.02274 0.02227 -0.07518 53 3PY 0.04793 -0.03584 0.02850 -0.04623 -0.04339 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00558 -0.00529 -0.02066 -0.01559 -0.01254 56 4YY 0.00155 0.00115 0.01879 0.01824 0.01253 57 4ZZ -0.01247 0.00723 0.00045 -0.00064 0.00000 58 4XY 0.00641 -0.00235 0.01695 0.00588 0.00836 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 9 B 1S -0.00034 -0.15183 -0.00549 -0.01185 0.00000 62 2S 0.00057 0.25621 0.00814 0.01757 0.00000 63 2PX -0.00006 -0.02647 0.06311 0.13626 0.00000 64 2PY -0.09602 0.00021 -0.16263 0.07532 0.25238 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00032 0.13888 0.00246 0.00526 -0.00001 67 3PX 0.00014 0.06863 0.02629 0.05680 0.00001 68 3PY -0.01390 0.00002 -0.00604 0.00280 0.08681 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00000 -0.00260 -0.00277 -0.00597 0.00000 71 4YY 0.00002 0.01085 0.00140 0.00302 0.00000 72 4ZZ -0.00003 -0.01441 0.00033 0.00071 0.00000 73 4XY 0.00236 0.00000 0.03129 -0.01449 -0.01671 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 N 1S -0.00002 -0.01061 -0.01680 -0.03627 0.00000 77 2S 0.00006 0.02927 0.03763 0.08125 0.00000 78 2PX -0.00032 -0.14589 0.15977 0.34499 0.00000 79 2PY 0.30818 -0.00068 0.08268 -0.03829 0.30808 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -0.00001 -0.01003 0.04726 0.10202 0.00002 82 3PX -0.00017 -0.08054 0.06929 0.14960 0.00001 83 3PY 0.13739 -0.00030 0.04912 -0.02274 0.09446 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.00001 0.00328 -0.00579 -0.01250 0.00000 86 4YY -0.00001 -0.00325 0.00118 0.00254 0.00000 87 4ZZ 0.00000 -0.00066 0.00124 0.00269 0.00000 88 4XY 0.00639 -0.00001 -0.00354 0.00164 -0.00202 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 11 N 1S 0.00920 0.00528 0.03981 0.00359 0.00000 92 2S -0.02538 -0.01458 -0.08918 -0.00804 0.00000 93 2PX -0.19619 0.19510 0.18224 0.09565 0.26681 94 2PY -0.03281 -0.19655 0.33201 -0.01582 -0.15404 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00869 0.00501 -0.11198 -0.01009 0.00002 97 3PX -0.09419 0.08312 0.07789 0.05408 0.08180 98 3PY -0.02627 -0.09432 0.14463 -0.01414 -0.04724 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX 0.00379 -0.00335 0.00108 0.00304 0.00151 101 4YY -0.00382 0.00334 0.00986 -0.00205 -0.00151 102 4ZZ 0.00057 0.00033 -0.00295 -0.00027 0.00000 103 4XY -0.00124 -0.00440 0.00808 0.00269 0.00101 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 N 1S -0.00918 0.00533 -0.02301 0.03268 0.00000 107 2S 0.02532 -0.01469 0.05155 -0.07322 0.00000 108 2PX 0.19705 0.19423 -0.04492 0.20086 -0.26680 109 2PY -0.03194 0.19669 0.22681 -0.24298 -0.15404 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S -0.00869 0.00502 0.06473 -0.09194 0.00002 112 3PX 0.09456 0.08270 -0.00913 0.09439 -0.08181 113 3PY -0.02585 0.09442 0.10432 -0.10116 -0.04722 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX -0.00380 -0.00334 0.00162 0.00278 -0.00151 116 4YY 0.00383 0.00332 -0.00794 0.00619 0.00151 117 4ZZ -0.00057 0.00033 0.00170 -0.00242 0.00000 118 4XY -0.00122 0.00440 0.00318 -0.00790 0.00101 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 (A')--O (A")--O (E')--O (E')--O (E")--O Eigenvalues -- -0.38649 -0.36129 -0.31994 -0.31994 -0.27590 1 1 H 1S 0.18148 0.00000 -0.00529 0.23164 0.00000 2 2S 0.17620 0.00000 -0.00715 0.31301 0.00000 3 3PX -0.00790 0.00000 0.00015 -0.00675 0.00000 4 3PY 0.00000 0.00000 -0.00154 -0.00004 0.00000 5 3PZ 0.00000 0.00260 0.00000 0.00000 0.00000 6 2 H 1S -0.04569 0.00000 0.06295 -0.03445 0.00000 7 2S -0.01740 0.00000 0.04693 -0.02569 0.00000 8 3PX 0.00104 0.00000 -0.00341 -0.00546 0.00000 9 3PY 0.00181 0.00000 0.00121 0.00357 0.00000 10 3PZ 0.00000 0.00847 0.00000 0.00000 -0.01273 11 3 H 1S 0.18148 0.00000 -0.19796 -0.12040 0.00000 12 2S 0.17620 0.00000 -0.26750 -0.16270 0.00000 13 3PX 0.00395 0.00000 -0.00357 -0.00062 0.00000 14 3PY -0.00685 0.00000 0.00459 0.00369 0.00000 15 3PZ 0.00000 0.00260 0.00000 0.00000 -0.00281 16 4 H 1S -0.04569 0.00000 -0.00164 0.07174 0.00000 17 2S -0.01740 0.00000 -0.00122 0.05349 0.00000 18 3PX -0.00209 0.00000 -0.00002 0.00075 0.00000 19 3PY 0.00000 0.00000 0.00742 0.00017 0.00000 20 3PZ 0.00000 0.00847 0.00000 0.00000 -0.00001 21 5 H 1S 0.18148 0.00000 0.20325 -0.11123 0.00000 22 2S 0.17620 0.00000 0.27465 -0.15032 0.00000 23 3PX 0.00395 0.00000 0.00360 -0.00045 0.00000 24 3PY 0.00685 0.00000 0.00476 -0.00348 0.00000 25 3PZ 0.00000 0.00260 0.00000 0.00000 0.00281 26 6 H 1S -0.04569 0.00000 -0.06131 -0.03729 0.00000 27 2S -0.01740 0.00000 -0.04571 -0.02780 0.00000 28 3PX 0.00104 0.00000 0.00366 -0.00529 0.00000 29 3PY -0.00181 0.00000 0.00137 -0.00351 0.00000 30 3PZ 0.00000 0.00847 0.00000 0.00000 0.01274 31 7 B 1S -0.07273 0.00000 -0.01157 0.00633 0.00000 32 2S 0.11755 0.00000 0.00252 -0.00138 0.00000 33 2PX -0.08986 0.00000 -0.06101 0.19472 0.00000 34 2PY -0.15565 0.00000 -0.26258 0.05056 0.00000 35 2PZ 0.00000 0.15866 0.00000 0.00000 0.14937 36 3S 0.12205 0.00000 0.03156 -0.01729 0.00000 37 3PX -0.02264 0.00000 0.01242 0.03479 0.00000 38 3PY -0.03922 0.00000 -0.01895 -0.01366 0.00000 39 3PZ 0.00000 0.08324 0.00000 0.00000 0.08573 40 4XX -0.00539 0.00000 -0.00637 0.01279 0.00000 41 4YY 0.00479 0.00000 0.01003 -0.01479 0.00000 42 4ZZ -0.00227 0.00000 0.00319 -0.00174 0.00000 43 4XY 0.01018 0.00000 0.02685 -0.00849 0.00000 44 4XZ 0.00000 0.00783 0.00000 0.00000 0.01669 45 4YZ 0.00000 0.01356 0.00000 0.00000 -0.00037 46 8 B 1S -0.07273 0.00000 0.01127 0.00685 0.00000 47 2S 0.11755 0.00000 -0.00245 -0.00149 0.00000 48 2PX -0.08987 0.00000 0.05205 0.19731 0.00000 49 2PY 0.15565 0.00000 -0.26000 -0.06250 0.00000 50 2PZ 0.00000 0.15866 0.00000 0.00000 -0.14943 51 3S 0.12205 0.00000 -0.03076 -0.01869 0.00000 52 3PX -0.02264 0.00000 -0.01400 0.03421 0.00000 53 3PY 0.03922 0.00000 -0.01954 0.01276 0.00000 54 3PZ 0.00000 0.08324 0.00000 0.00000 -0.08580 55 4XX -0.00539 0.00000 0.00578 0.01307 0.00000 56 4YY 0.00479 0.00000 -0.00934 -0.01524 0.00000 57 4ZZ -0.00227 0.00000 -0.00310 -0.00189 0.00000 58 4XY -0.01018 0.00000 0.02644 0.00971 0.00000 59 4XZ 0.00000 0.00783 0.00000 0.00000 -0.01667 60 4YZ 0.00000 -0.01356 0.00000 0.00000 -0.00036 61 9 B 1S -0.07273 0.00000 0.00030 -0.01318 0.00000 62 2S 0.11755 0.00000 -0.00007 0.00287 0.00000 63 2PX 0.17973 0.00000 -0.00672 0.29393 0.00000 64 2PY 0.00000 0.00000 -0.16338 -0.00373 0.00000 65 2PZ 0.00000 0.15866 0.00000 0.00000 0.00006 66 3S 0.12205 0.00000 -0.00081 0.03598 0.00000 67 3PX 0.04529 0.00000 -0.00028 0.01161 0.00000 68 3PY 0.00000 0.00000 -0.04213 -0.00096 0.00000 69 3PZ 0.00000 0.08324 0.00000 0.00000 0.00007 70 4XX 0.00989 0.00000 -0.00068 0.02971 0.00000 71 4YY -0.01048 0.00000 0.00058 -0.02554 0.00000 72 4ZZ -0.00227 0.00000 -0.00008 0.00363 0.00000 73 4XY 0.00000 0.00000 0.01088 0.00025 0.00000 74 4XZ 0.00000 -0.01566 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 -0.02926 76 10 N 1S 0.02550 0.00000 0.00006 -0.00277 0.00000 77 2S -0.05830 0.00000 -0.00011 0.00450 0.00000 78 2PX 0.02465 0.00000 0.00195 -0.08561 0.00000 79 2PY 0.00000 0.00000 0.27990 0.00640 0.00000 80 2PZ 0.00000 0.27556 0.00000 0.00000 -0.00018 81 3S -0.08090 0.00000 -0.00094 0.04178 0.00000 82 3PX 0.02473 0.00000 0.00112 -0.04886 0.00000 83 3PY 0.00000 0.00000 0.13256 0.00303 0.00000 84 3PZ 0.00000 0.18253 0.00000 0.00000 -0.00012 85 4XX -0.00690 0.00000 -0.00023 0.01014 0.00000 86 4YY 0.01135 0.00000 0.00024 -0.01059 0.00000 87 4ZZ 0.00182 0.00000 0.00004 -0.00167 0.00000 88 4XY 0.00000 0.00000 0.00712 0.00016 0.00000 89 4XZ 0.00000 0.00512 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00754 91 11 N 1S 0.02550 0.00000 -0.00243 0.00133 0.00000 92 2S -0.05830 0.00000 0.00395 -0.00216 0.00000 93 2PX -0.01232 0.00000 -0.07884 -0.23325 0.00000 94 2PY -0.02135 0.00000 0.13226 0.08719 0.00000 95 2PZ 0.00000 0.27556 0.00000 0.00000 -0.39697 96 3S -0.08090 0.00000 0.03666 -0.02008 0.00000 97 3PX -0.01237 0.00000 -0.03369 -0.11246 0.00000 98 3PY -0.02142 0.00000 0.06896 0.03784 0.00000 99 3PZ 0.00000 0.18253 0.00000 0.00000 -0.31333 100 4XX 0.00679 0.00000 -0.00218 0.00728 0.00000 101 4YY -0.00234 0.00000 0.00179 -0.00707 0.00000 102 4ZZ 0.00182 0.00000 -0.00146 0.00080 0.00000 103 4XY -0.00913 0.00000 0.01080 -0.00185 0.00000 104 4XZ 0.00000 -0.00256 0.00000 0.00000 0.00331 105 4YZ 0.00000 -0.00444 0.00000 0.00000 -0.00181 106 12 N 1S 0.02550 0.00000 0.00237 0.00144 0.00000 107 2S -0.05830 0.00000 -0.00384 -0.00234 0.00000 108 2PX -0.01232 0.00000 0.08941 -0.22940 0.00000 109 2PY 0.02135 0.00000 0.13610 -0.08106 0.00000 110 2PZ 0.00000 0.27556 0.00000 0.00000 0.39714 111 3S -0.08090 0.00000 -0.03572 -0.02171 0.00000 112 3PX -0.01237 0.00000 0.03880 -0.11081 0.00000 113 3PY 0.02142 0.00000 0.07061 -0.03465 0.00000 114 3PZ 0.00000 0.18253 0.00000 0.00000 0.31345 115 4XX 0.00679 0.00000 0.00185 0.00737 0.00000 116 4YY -0.00234 0.00000 -0.00146 -0.00714 0.00000 117 4ZZ 0.00182 0.00000 0.00143 0.00087 0.00000 118 4XY 0.00913 0.00000 0.01071 0.00235 0.00000 119 4XZ 0.00000 -0.00256 0.00000 0.00000 -0.00331 120 4YZ 0.00000 0.00444 0.00000 0.00000 -0.00181 21 22 23 24 25 (E")--O (E")--V (E")--V (A')--V (E')--V Eigenvalues -- -0.27590 0.02422 0.02422 0.08953 0.11824 1 1 H 1S 0.00000 0.00000 0.00000 -0.00057 0.00012 2 2S 0.00000 0.00000 0.00000 0.21371 0.00010 3 3PX 0.00000 0.00000 0.00000 0.00295 -0.00001 4 3PY 0.00000 0.00000 0.00000 0.00000 0.00747 5 3PZ -0.00324 0.01511 -0.00024 0.00000 0.00000 6 2 H 1S 0.00000 0.00000 0.00000 0.10135 0.05317 7 2S 0.00000 0.00000 0.00000 0.94650 1.10339 8 3PX 0.00000 0.00000 0.00000 0.00362 0.00537 9 3PY 0.00000 0.00000 0.00000 0.00627 0.00312 10 3PZ -0.00736 -0.00395 0.00712 0.00000 0.00000 11 3 H 1S 0.00000 0.00000 0.00000 -0.00057 -0.01427 12 2S 0.00000 0.00000 0.00000 0.21371 -0.01293 13 3PX 0.00000 0.00000 0.00000 -0.00148 0.00280 14 3PY 0.00000 0.00000 0.00000 0.00256 0.00252 15 3PZ 0.00162 -0.00776 -0.01296 0.00000 0.00000 16 4 H 1S 0.00000 0.00000 0.00000 0.10135 0.00045 17 2S 0.00000 0.00000 0.00000 0.94650 0.00932 18 3PX 0.00000 0.00000 0.00000 -0.00724 -0.00005 19 3PY 0.00000 0.00000 0.00000 0.00000 -0.00611 20 3PZ 0.01471 0.00814 -0.00013 0.00000 0.00000 21 5 H 1S 0.00000 0.00000 0.00000 -0.00057 0.01415 22 2S 0.00000 0.00000 0.00000 0.21371 0.01284 23 3PX 0.00000 0.00000 0.00000 -0.00148 -0.00289 24 3PY 0.00000 0.00000 0.00000 -0.00256 0.00256 25 3PZ 0.00162 -0.00734 0.01320 0.00000 0.00000 26 6 H 1S 0.00000 0.00000 0.00000 0.10135 -0.05362 27 2S 0.00000 0.00000 0.00000 0.94650 -1.11270 28 3PX 0.00000 0.00000 0.00000 0.00362 -0.00533 29 3PY 0.00000 0.00000 0.00000 -0.00627 0.00320 30 3PZ -0.00735 -0.00419 -0.00698 0.00000 0.00000 31 7 B 1S 0.00000 0.00000 0.00000 0.00643 0.02031 32 2S 0.00000 0.00000 0.00000 -0.06736 -0.02349 33 2PX 0.00000 0.00000 0.00000 0.05556 -0.07543 34 2PY 0.00000 0.00000 0.00000 0.09623 -0.07067 35 2PZ 0.08631 -0.20314 0.36532 0.00000 0.00000 36 3S 0.00000 0.00000 0.00000 -0.09024 -0.02366 37 3PX 0.00000 0.00000 0.00000 0.04004 -0.20497 38 3PY 0.00000 0.00000 0.00000 0.06933 0.17763 39 3PZ 0.04958 -0.28358 0.51008 0.00000 0.00000 40 4XX 0.00000 0.00000 0.00000 -0.01008 0.01180 41 4YY 0.00000 0.00000 0.00000 0.00343 0.00105 42 4ZZ 0.00000 0.00000 0.00000 0.00045 -0.00650 43 4XY 0.00000 0.00000 0.00000 0.01352 -0.00352 44 4XZ -0.01962 -0.01353 -0.01359 0.00000 0.00000 45 4YZ 0.01668 0.01376 -0.00286 0.00000 0.00000 46 8 B 1S 0.00000 0.00000 0.00000 0.00643 -0.02049 47 2S 0.00000 0.00000 0.00000 -0.06736 0.02366 48 2PX 0.00000 0.00000 0.00000 0.05556 0.07519 49 2PY 0.00000 0.00000 0.00000 -0.09623 -0.07177 50 2PZ 0.08620 -0.21481 -0.35858 0.00000 0.00000 51 3S 0.00000 0.00000 0.00000 -0.09024 0.02406 52 3PX 0.00000 0.00000 0.00000 0.04003 0.19908 53 3PY 0.00000 0.00000 0.00000 -0.06934 0.17458 54 3PZ 0.04946 -0.29995 -0.50063 0.00000 0.00000 55 4XX 0.00000 0.00000 0.00000 -0.01008 -0.01181 56 4YY 0.00000 0.00000 0.00000 0.00344 -0.00115 57 4ZZ 0.00000 0.00000 0.00000 0.00045 0.00655 58 4XY 0.00000 0.00000 0.00000 -0.01352 -0.00361 59 4XZ -0.01963 -0.01308 0.01402 0.00000 0.00000 60 4YZ -0.01668 -0.01385 -0.00241 0.00000 0.00000 61 9 B 1S 0.00000 0.00000 0.00000 0.00643 0.00018 62 2S 0.00000 0.00000 0.00000 -0.06736 -0.00017 63 2PX 0.00000 0.00000 0.00000 -0.11111 0.00083 64 2PY 0.00000 0.00000 0.00000 0.00000 0.05922 65 2PZ -0.17251 0.41795 -0.00674 0.00000 0.00000 66 3S 0.00000 0.00000 0.00000 -0.09024 -0.00041 67 3PX 0.00000 0.00000 0.00000 -0.08006 -0.00031 68 3PY 0.00000 0.00000 0.00000 0.00001 0.52602 69 3PZ -0.09904 0.58353 -0.00945 0.00000 0.00000 70 4XX 0.00000 0.00000 0.00000 0.01019 0.00001 71 4YY 0.00000 0.00000 0.00000 -0.01684 0.00010 72 4ZZ 0.00000 0.00000 0.00000 0.00045 -0.00005 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00714 74 4XZ 0.00926 0.01061 -0.00017 0.00000 0.00000 75 4YZ -0.00001 0.00035 0.02127 0.00000 0.00000 76 10 N 1S 0.00000 0.00000 0.00000 0.05881 0.00063 77 2S 0.00000 0.00000 0.00000 -0.10672 -0.00075 78 2PX 0.00000 0.00000 0.00000 0.11328 0.00171 79 2PY 0.00000 0.00000 0.00000 0.00000 -0.01955 80 2PZ 0.45848 0.23622 -0.00385 0.00000 0.00000 81 3S 0.00000 0.00000 0.00000 -0.69399 -0.01033 82 3PX 0.00000 0.00000 0.00000 0.35510 0.00428 83 3PY 0.00000 0.00000 0.00000 -0.00001 0.05927 84 3PZ 0.36187 0.32875 -0.00531 0.00000 0.00000 85 4XX 0.00000 0.00000 0.00000 0.02778 0.00016 86 4YY 0.00000 0.00000 0.00000 -0.00109 0.00021 87 4ZZ 0.00000 0.00000 0.00000 0.00876 0.00022 88 4XY 0.00000 0.00000 0.00000 0.00000 0.01318 89 4XZ 0.00010 -0.00915 0.00015 0.00000 0.00000 90 4YZ 0.00000 -0.00051 -0.03133 0.00000 0.00000 91 11 N 1S 0.00000 0.00000 0.00000 0.05881 0.07428 92 2S 0.00000 0.00000 0.00000 -0.10672 -0.08906 93 2PX 0.00000 0.00000 0.00000 -0.05664 -0.09291 94 2PY 0.00000 0.00000 0.00000 -0.09810 -0.18073 95 2PZ -0.22939 -0.11478 0.20650 0.00000 0.00000 96 3S 0.00000 0.00000 0.00000 -0.69399 -1.21131 97 3PX 0.00000 0.00000 0.00000 -0.17755 -0.28164 98 3PY 0.00000 0.00000 0.00000 -0.30752 -0.42788 99 3PZ -0.18104 -0.15978 0.28736 0.00000 0.00000 100 4XX 0.00000 0.00000 0.00000 0.00613 0.02837 101 4YY 0.00000 0.00000 0.00000 0.02056 0.01535 102 4ZZ 0.00000 0.00000 0.00000 0.00876 0.02620 103 4XY 0.00000 0.00000 0.00000 0.01444 0.00032 104 4XZ -0.00563 0.02149 0.01719 0.00000 0.00000 105 4YZ 0.00331 -0.01754 -0.00068 0.00000 0.00000 106 12 N 1S 0.00000 0.00000 0.00000 0.05881 -0.07491 107 2S 0.00000 0.00000 0.00000 -0.10672 0.08982 108 2PX 0.00000 0.00000 0.00000 -0.05664 0.09399 109 2PY 0.00000 0.00000 0.00000 0.09810 -0.18208 110 2PZ -0.22909 -0.12144 -0.20265 0.00000 0.00000 111 3S 0.00000 0.00000 0.00000 -0.69399 1.22164 112 3PX 0.00000 0.00000 0.00000 -0.17754 0.28321 113 3PY 0.00000 0.00000 0.00000 0.30753 -0.43191 114 3PZ -0.18083 -0.16897 -0.28205 0.00000 0.00000 115 4XX 0.00000 0.00000 0.00000 0.00613 -0.02845 116 4YY 0.00000 0.00000 0.00000 0.02056 -0.01565 117 4ZZ 0.00000 0.00000 0.00000 0.00876 -0.02643 118 4XY 0.00000 0.00000 0.00000 -0.01444 0.00021 119 4XZ -0.00563 0.02092 -0.01787 0.00000 0.00000 120 4YZ -0.00331 0.01751 -0.00125 0.00000 0.00000 26 27 28 29 30 (E')--V (A")--V (A')--V (E')--V (E')--V Eigenvalues -- 0.11824 0.12498 0.16905 0.19643 0.19643 1 1 H 1S -0.01640 0.00000 -0.07669 -0.05928 0.00010 2 2S -0.01488 0.00000 -0.82905 -1.22016 0.00203 3 3PX 0.00090 0.00000 -0.00319 -0.00686 0.00001 4 3PY 0.00005 0.00000 0.00000 -0.00002 -0.01359 5 3PZ 0.00000 0.01169 0.00000 0.00000 0.00000 6 2 H 1S 0.03122 0.00000 -0.02425 -0.04652 0.08090 7 2S 0.64780 0.00000 -0.05295 -0.32064 0.55777 8 3PX -0.00298 0.00000 0.00273 -0.00499 -0.00083 9 3PY 0.00538 0.00000 0.00473 0.00085 0.00401 10 3PZ 0.00000 -0.00995 0.00000 0.00000 0.00000 11 3 H 1S 0.00810 0.00000 -0.07669 0.02972 0.05129 12 2S 0.00735 0.00000 -0.82905 0.61183 1.05567 13 3PX 0.00585 0.00000 0.00160 0.00847 -0.00887 14 3PY 0.00286 0.00000 -0.00276 0.00886 0.00173 15 3PZ 0.00000 0.01169 0.00000 0.00000 0.00000 16 4 H 1S -0.06166 0.00000 -0.02425 0.09332 -0.00017 17 2S -1.27946 0.00000 -0.05295 0.64336 -0.00120 18 3PX 0.00625 0.00000 -0.00546 -0.00353 0.00001 19 3PY -0.00004 0.00000 0.00000 0.00001 0.00547 20 3PZ 0.00000 -0.00995 0.00000 0.00000 0.00000 21 5 H 1S 0.00831 0.00000 -0.07669 0.02955 -0.05139 22 2S 0.00752 0.00000 -0.82905 0.60832 -1.05770 23 3PX 0.00580 0.00000 0.00159 0.00850 0.00884 24 3PY -0.00283 0.00000 0.00276 -0.00885 0.00176 25 3PZ 0.00000 0.01169 0.00000 0.00000 0.00000 26 6 H 1S 0.03044 0.00000 -0.02425 -0.04680 -0.08074 27 2S 0.63166 0.00000 -0.05295 -0.32272 -0.55657 28 3PX -0.00306 0.00000 0.00273 -0.00499 0.00085 29 3PY -0.00533 0.00000 -0.00473 -0.00083 0.00401 30 3PZ 0.00000 -0.00995 0.00000 0.00000 0.00000 31 7 B 1S 0.01193 0.00000 -0.07368 0.04339 -0.07543 32 2S -0.01376 0.00000 -0.03054 -0.04608 0.08020 33 2PX 0.01519 0.00000 -0.04132 0.18240 -0.01345 34 2PY -0.07582 0.00000 -0.07160 0.01280 -0.19763 35 2PZ 0.00000 0.20597 0.00000 0.00000 0.00000 36 3S -0.01413 0.00000 1.60986 -0.70474 1.22483 37 3PX 0.40786 0.00000 0.04287 0.76692 0.24143 38 3PY -0.20084 0.00000 0.07476 -0.24382 -0.48556 39 3PZ 0.00000 0.52686 0.00000 0.00000 0.00000 40 4XX 0.00071 0.00000 0.00431 -0.02204 0.00094 41 4YY 0.00683 0.00000 -0.00174 0.01411 0.01283 42 4ZZ -0.00381 0.00000 0.01933 -0.01027 0.01786 43 4XY -0.00621 0.00000 -0.00605 -0.00692 -0.01288 44 4XZ 0.00000 -0.00700 0.00000 0.00000 0.00000 45 4YZ 0.00000 -0.01212 0.00000 0.00000 0.00000 46 8 B 1S 0.01163 0.00000 -0.07368 0.04363 0.07529 47 2S -0.01346 0.00000 -0.03054 -0.04641 -0.08001 48 2PX 0.01629 0.00000 -0.04135 0.18246 0.01283 49 2PY 0.07480 0.00000 0.07158 -0.01348 -0.19757 50 2PZ 0.00000 0.20597 0.00000 0.00000 0.00000 51 3S -0.01342 0.00000 1.60986 -0.70837 -1.22274 52 3PX 0.41091 0.00000 0.04331 0.76602 -0.24434 53 3PY 0.20321 0.00000 -0.07451 0.24195 -0.48647 54 3PZ 0.00000 0.52686 0.00000 0.00000 0.00000 55 4XX 0.00054 0.00000 0.00431 -0.02204 -0.00087 56 4YY 0.00681 0.00000 -0.00174 0.01407 -0.01289 57 4ZZ -0.00372 0.00000 0.01933 -0.01033 -0.01782 58 4XY 0.00616 0.00000 0.00605 0.00688 -0.01291 59 4XZ 0.00000 -0.00700 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.01212 0.00000 0.00000 0.00000 61 9 B 1S -0.02356 0.00000 -0.07368 -0.08702 0.00014 62 2S 0.02723 0.00000 -0.03054 0.09249 -0.00019 63 2PX -0.11470 0.00000 0.08266 0.20518 -0.00036 64 2PY 0.00044 0.00000 0.00002 -0.00029 -0.17484 65 2PZ 0.00000 0.20597 0.00000 0.00000 0.00000 66 3S 0.02755 0.00000 1.60986 1.41311 -0.00209 67 3PX 0.05947 0.00000 -0.08619 0.34579 -0.00068 68 3PY 0.00382 0.00000 -0.00025 -0.00172 -0.90670 69 3PZ 0.00000 0.52686 0.00000 0.00000 0.00000 70 4XX -0.00127 0.00000 -0.00476 0.00023 0.00000 71 4YY -0.01363 0.00000 0.00733 0.01566 -0.00002 72 4ZZ 0.00754 0.00000 0.01933 0.02060 -0.00004 73 4XY 0.00005 0.00000 0.00000 -0.00004 -0.02485 74 4XZ 0.00000 0.01399 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 N 1S -0.08614 0.00000 0.06418 -0.05459 0.00009 77 2S 0.10328 0.00000 -0.06509 0.06827 -0.00012 78 2PX -0.23536 0.00000 -0.03333 0.14847 -0.00027 79 2PY -0.00015 0.00000 0.00002 0.00001 0.02042 80 2PZ 0.00000 -0.27821 0.00000 0.00000 0.00000 81 3S 1.40466 0.00000 -1.07957 0.93676 -0.00157 82 3PX -0.59295 0.00000 -0.36587 0.37722 -0.00064 83 3PY 0.00038 0.00000 0.00011 -0.00001 0.06943 84 3PZ 0.00000 -0.42568 0.00000 0.00000 0.00000 85 4XX -0.02185 0.00000 0.00506 0.01212 -0.00002 86 4YY -0.02885 0.00000 0.01687 -0.03603 0.00006 87 4ZZ -0.03039 0.00000 0.04144 -0.02289 0.00004 88 4XY 0.00010 0.00000 0.00000 0.00000 0.00311 89 4XZ 0.00000 0.01149 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 11 N 1S 0.04362 0.00000 0.06418 0.02722 -0.04732 92 2S -0.05229 0.00000 -0.06509 -0.03403 0.05918 93 2PX -0.07418 0.00000 0.01668 0.02168 -0.07319 94 2PY -0.09477 0.00000 0.02885 0.07293 -0.10637 95 2PZ 0.00000 -0.27821 0.00000 0.00000 0.00000 96 3S -0.71128 0.00000 -1.07957 -0.46702 0.81204 97 3PX -0.10580 0.00000 0.18303 0.04196 -0.19357 98 3PY -0.28554 0.00000 0.31679 0.19292 -0.26583 99 3PZ 0.00000 -0.42568 0.00000 0.00000 0.00000 100 4XX 0.00520 0.00000 0.01392 0.01398 -0.01963 101 4YY 0.02047 0.00000 0.00801 -0.00206 -0.00109 102 4ZZ 0.01539 0.00000 0.04144 0.01142 -0.01984 103 4XY -0.00745 0.00000 -0.00591 -0.01065 0.02164 104 4XZ 0.00000 -0.00574 0.00000 0.00000 0.00000 105 4YZ 0.00000 -0.00995 0.00000 0.00000 0.00000 106 12 N 1S 0.04252 0.00000 0.06418 0.02737 0.04723 107 2S -0.05099 0.00000 -0.06509 -0.03424 -0.05906 108 2PX -0.07282 0.00000 0.01664 0.02193 0.07307 109 2PY 0.09213 0.00000 -0.02887 -0.07333 -0.10613 110 2PZ 0.00000 -0.27821 0.00000 0.00000 0.00000 111 3S -0.69338 0.00000 -1.07957 -0.46974 -0.81048 112 3PX -0.10176 0.00000 0.18284 0.04251 0.19324 113 3PY 0.27931 0.00000 -0.31690 -0.19388 -0.26528 114 3PZ 0.00000 -0.42568 0.00000 0.00000 0.00000 115 4XX 0.00478 0.00000 0.01392 0.01405 0.01959 116 4YY 0.02024 0.00000 0.00801 -0.00206 0.00110 117 4ZZ 0.01500 0.00000 0.04144 0.01148 0.01981 118 4XY 0.00746 0.00000 0.00591 0.01073 0.02160 119 4XZ 0.00000 -0.00574 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00995 0.00000 0.00000 0.00000 31 32 33 34 35 (A')--V (E')--V (E')--V (A')--V (E')--V Eigenvalues -- 0.24252 0.27183 0.27183 0.28709 0.34562 1 1 H 1S -0.00002 -0.02944 0.00154 -0.01420 -0.01566 2 2S -0.00049 -1.53599 0.08009 -1.09614 -1.16232 3 3PX 0.00000 -0.00492 0.00026 -0.00954 -0.00688 4 3PY 0.01071 -0.00085 -0.01642 0.00000 -0.00010 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 H 1S -0.00001 0.04111 0.06341 -0.02471 -0.03905 7 2S 0.00019 0.40987 0.63182 0.60879 0.16080 8 3PX 0.01634 0.00821 -0.00197 -0.00393 0.01613 9 3PY -0.00943 -0.00120 0.00659 -0.00679 -0.01514 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 3 H 1S -0.00002 0.01339 -0.02626 -0.01420 0.00803 12 2S -0.00049 0.69864 -1.37025 -1.09614 0.59507 13 3PX -0.00927 -0.01380 -0.00428 0.00478 0.00292 14 3PY -0.00536 -0.00538 -0.00754 -0.00826 0.00575 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 H 1S -0.00001 -0.07547 0.00390 -0.02471 0.08008 17 2S 0.00019 -0.75210 0.03905 0.60879 -0.32935 18 3PX 0.00000 0.00562 -0.00029 0.00784 -0.01034 19 3PY 0.01886 0.00048 0.00917 -0.00001 -0.00034 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5 H 1S -0.00002 0.01605 0.02473 -0.01420 0.00763 22 2S -0.00049 0.83736 1.29017 -1.09614 0.56726 23 3PX 0.00927 -0.01329 0.00568 0.00477 0.00309 24 3PY -0.00535 0.00458 -0.00805 0.00827 -0.00566 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6 H 1S -0.00001 0.03436 -0.06731 -0.02471 -0.04103 27 2S 0.00019 0.34224 -0.67086 0.60879 0.16855 28 3PX -0.01634 0.00837 0.00111 -0.00391 0.01571 29 3PY -0.00943 0.00187 0.00643 0.00679 0.01518 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 7 B 1S -0.00003 0.02579 0.03978 -0.03999 -0.04598 32 2S 0.00008 0.02624 0.04061 0.27231 0.00366 33 2PX -0.03154 -0.00382 0.15289 -0.08552 0.27123 34 2PY 0.01813 0.16092 0.15629 -0.14811 0.04964 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00008 -0.89763 -1.38465 -0.46669 1.13685 37 3PX 1.40708 -0.75212 0.96325 -0.65183 0.86823 38 3PY -0.81288 0.93624 0.21644 -1.12794 0.82023 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00079 0.01053 -0.01480 0.00619 -0.00826 41 4YY 0.00079 -0.02123 -0.00170 -0.00475 0.01710 42 4ZZ 0.00001 -0.00739 -0.01137 -0.00639 0.01962 43 4XY -0.00053 0.00603 -0.01139 -0.01094 0.00374 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 8 B 1S -0.00003 0.02156 -0.04223 -0.03999 -0.04827 47 2S 0.00008 0.02205 -0.04303 0.27231 0.00384 48 2PX 0.03147 -0.01962 -0.15180 -0.08551 0.27257 49 2PY 0.01824 -0.14376 0.17209 0.14811 -0.05887 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00008 -0.75032 1.46970 -0.46669 1.19335 52 3PX -1.40752 -0.84821 -0.88076 -0.65091 0.89166 53 3PY -0.81212 -0.90777 0.31252 1.12847 -0.87210 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00079 0.01199 0.01364 0.00619 -0.00812 56 4YY -0.00080 -0.02093 0.00387 -0.00475 0.01741 57 4ZZ 0.00001 -0.00616 0.01208 -0.00639 0.02060 58 4XY -0.00052 -0.00717 -0.01071 0.01094 -0.00429 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 9 B 1S -0.00003 -0.04735 0.00245 -0.03999 0.09425 62 2S 0.00008 -0.04829 0.00242 0.27231 -0.00750 63 2PX 0.00006 0.25214 -0.01314 0.17102 0.36587 64 2PY -0.03638 -0.00511 -0.09967 -0.00001 -0.00346 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00008 1.64796 -0.08505 -0.46669 -2.33020 67 3PX 0.00044 0.79680 -0.04197 1.30274 2.34554 68 3PY 1.62501 -0.06898 -1.33248 -0.00053 -0.00564 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.00001 0.01609 -0.00083 -0.01022 -0.02781 71 4YY 0.00000 0.00354 -0.00018 0.01166 0.00968 72 4ZZ 0.00001 0.01354 -0.00071 -0.00639 -0.04023 73 4XY 0.00106 -0.00116 -0.02248 0.00000 -0.00019 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 N 1S 0.00000 0.02412 -0.00125 -0.03217 0.03509 77 2S -0.00003 0.01307 -0.00069 -0.01514 -0.03720 78 2PX 0.00003 -0.13384 0.00695 0.12425 -0.12113 79 2PY -0.15569 -0.01122 -0.21694 0.00005 -0.00342 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00019 -0.77164 0.04016 0.97190 -0.79863 82 3PX 0.00026 -0.39101 0.02040 0.90259 -0.63405 83 3PY -0.78535 -0.03409 -0.66129 0.00027 -0.01607 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX -0.00001 0.00568 -0.00030 -0.03688 0.03764 86 4YY 0.00001 0.02711 -0.00140 0.01790 -0.03157 87 4ZZ -0.00001 0.01378 -0.00072 -0.03854 0.02053 88 4XY -0.02597 -0.00113 -0.02172 0.00001 0.00068 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 11 N 1S 0.00000 -0.01315 -0.02026 -0.03217 -0.01713 92 2S -0.00003 -0.00713 -0.01098 -0.01514 0.01816 93 2PX -0.13485 -0.19431 0.04614 -0.06208 0.15369 94 2PY 0.07782 0.02796 -0.15646 -0.10763 -0.15700 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00019 0.42060 0.64818 0.97190 0.38983 97 3PX -0.68026 -0.58779 0.14771 -0.45106 0.71264 98 3PY 0.39245 0.09321 -0.46450 -0.78180 -0.76879 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX 0.01948 0.00184 -0.02715 0.00420 0.03905 101 4YY -0.01949 -0.01970 -0.00039 -0.02318 -0.04204 102 4ZZ -0.00001 -0.00751 -0.01158 -0.03854 -0.01002 103 4XY 0.01298 0.01495 0.00308 -0.02740 0.00452 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 N 1S 0.00000 -0.01098 0.02152 -0.03217 -0.01796 107 2S -0.00003 -0.00594 0.01167 -0.01514 0.01904 108 2PX 0.13482 -0.19801 -0.02583 -0.06217 0.14928 109 2PY 0.07787 -0.04400 -0.15276 0.10758 0.15778 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S 0.00019 0.35104 -0.68834 0.97190 0.40880 112 3PX 0.68000 -0.59965 -0.08637 -0.45153 0.69117 113 3PY 0.39290 -0.14086 -0.45265 0.78153 0.77384 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX -0.01948 0.00463 0.02681 0.00421 0.03891 116 4YY 0.01947 -0.01955 0.00243 -0.02320 -0.04200 117 4ZZ -0.00001 -0.00627 0.01229 -0.03854 -0.01051 118 4XY 0.01300 -0.01457 0.00461 0.02739 -0.00334 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 (E')--V (A")--V (E')--V (E')--V (E")--V Eigenvalues -- 0.34562 0.42110 0.45498 0.45498 0.47913 1 1 H 1S -0.00023 0.00000 -0.01677 -0.31100 0.00000 2 2S -0.01606 0.00000 -0.05003 -0.92775 0.00000 3 3PX -0.00009 0.00000 0.00113 0.02103 0.00000 4 3PY 0.00630 0.00000 0.00404 -0.00022 0.00000 5 3PZ 0.00000 0.01139 0.00000 0.00000 0.00330 6 2 H 1S -0.06992 0.00000 -0.06403 -0.03249 0.00000 7 2S 0.28746 0.00000 -0.09139 -0.04641 0.00000 8 3PX -0.01494 0.00000 -0.01968 0.02218 0.00000 9 3PY -0.00180 0.00000 -0.00410 -0.02066 0.00000 10 3PZ 0.00000 -0.01310 0.00000 0.00000 0.00545 11 3 H 1S -0.01345 0.00000 -0.26094 0.17002 0.00000 12 2S -0.99857 0.00000 -0.77844 0.50720 0.00000 13 3PX 0.00576 0.00000 -0.00691 0.00868 0.00000 14 3PY -0.00350 0.00000 0.01639 -0.00826 0.00000 15 3PZ 0.00000 0.01139 0.00000 0.00000 -0.00159 16 4 H 1S 0.00114 0.00000 0.00388 0.07170 0.00000 17 2S -0.00448 0.00000 0.00550 0.10235 0.00000 18 3PX -0.00014 0.00000 -0.00081 -0.01500 0.00000 19 3PY 0.02468 0.00000 0.03308 -0.00179 0.00000 20 3PZ 0.00000 -0.01310 0.00000 0.00000 -0.01050 21 5 H 1S 0.01368 0.00000 0.27772 0.14097 0.00000 22 2S 1.01463 0.00000 0.82847 0.42055 0.00000 23 3PX -0.00566 0.00000 0.00781 0.00789 0.00000 24 3PY -0.00367 0.00000 0.01718 0.00646 0.00000 25 3PZ 0.00000 0.01139 0.00000 0.00000 -0.00171 26 6 H 1S 0.06878 0.00000 0.06015 -0.03921 0.00000 27 2S -0.28299 0.00000 0.08589 -0.05594 0.00000 28 3PX 0.01539 0.00000 0.02196 0.01993 0.00000 29 3PY -0.00138 0.00000 -0.00185 0.02098 0.00000 30 3PZ 0.00000 -0.01310 0.00000 0.00000 0.00505 31 7 B 1S -0.08228 0.00000 0.00768 0.00391 0.00000 32 2S 0.00655 0.00000 0.68800 0.34913 0.00000 33 2PX 0.05810 0.00000 -0.30481 0.01563 0.00000 34 2PY 0.33522 0.00000 -0.36908 -0.28579 0.00000 35 2PZ 0.00000 0.67325 0.00000 0.00000 0.48450 36 3S 2.03432 0.00000 -1.23730 -0.62809 0.00000 37 3PX 0.85856 0.00000 0.82559 0.22715 0.00000 38 3PY 1.86873 0.00000 1.25098 0.74584 0.00000 39 3PZ 0.00000 -0.59887 0.00000 0.00000 -0.59223 40 4XX 0.00425 0.00000 0.06335 0.00104 0.00000 41 4YY 0.01158 0.00000 0.06352 0.06336 0.00000 42 4ZZ 0.03512 0.00000 -0.01603 -0.00815 0.00000 43 4XY 0.01938 0.00000 0.03368 -0.00366 0.00000 44 4XZ 0.00000 -0.00396 0.00000 0.00000 0.01942 45 4YZ 0.00000 -0.00686 0.00000 0.00000 0.01793 46 8 B 1S 0.08096 0.00000 -0.00722 0.00469 0.00000 47 2S -0.00645 0.00000 -0.64636 0.42126 0.00000 48 2PX -0.05041 0.00000 0.30472 -0.01717 0.00000 49 2PY 0.33388 0.00000 -0.33629 0.32375 0.00000 50 2PZ 0.00000 0.67325 0.00000 0.00000 0.45014 51 3S -2.00170 0.00000 1.16259 -0.75749 0.00000 52 3PX -0.83376 0.00000 -0.79631 0.31457 0.00000 53 3PY 1.84529 0.00000 1.16356 -0.87607 0.00000 54 3PZ 0.00000 -0.59887 0.00000 0.00000 -0.55020 55 4XX -0.00449 0.00000 -0.06286 0.00783 0.00000 56 4YY -0.01108 0.00000 -0.05635 0.06984 0.00000 57 4ZZ -0.03456 0.00000 0.01507 -0.00981 0.00000 58 4XY 0.01928 0.00000 0.03387 0.00001 0.00000 59 4XZ 0.00000 -0.00396 0.00000 0.00000 0.01871 60 4YZ 0.00000 0.00686 0.00000 0.00000 -0.01628 61 9 B 1S 0.00132 0.00000 -0.00046 -0.00860 0.00000 62 2S -0.00010 0.00000 -0.04164 -0.77040 0.00000 63 2PX 0.00500 0.00000 -0.02845 -0.52864 0.00000 64 2PY 0.24058 0.00000 0.17519 -0.00942 0.00000 65 2PZ 0.00000 0.67325 0.00000 0.00000 -0.93465 66 3S -0.03262 0.00000 0.07471 1.38558 0.00000 67 3PX 0.03270 0.00000 0.09035 1.67547 0.00000 68 3PY 0.39141 0.00000 -0.19734 0.01060 0.00000 69 3PZ 0.00000 -0.59887 0.00000 0.00000 1.14242 70 4XX -0.00039 0.00000 -0.00537 -0.09937 0.00000 71 4YY 0.00014 0.00000 -0.00230 -0.04271 0.00000 72 4ZZ -0.00057 0.00000 0.00096 0.01796 0.00000 73 4XY 0.01237 0.00000 0.03695 -0.00198 0.00000 74 4XZ 0.00000 0.00792 0.00000 0.00000 0.04870 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00021 76 10 N 1S 0.00048 0.00000 -0.00026 -0.00493 0.00000 77 2S -0.00051 0.00000 0.00525 0.09782 0.00000 78 2PX -0.00166 0.00000 0.00512 0.09543 0.00000 79 2PY 0.24236 0.00000 -0.05375 0.00287 0.00000 80 2PZ 0.00000 -0.01343 0.00000 0.00000 0.05136 81 3S -0.01095 0.00000 -0.01883 -0.34925 0.00000 82 3PX -0.00872 0.00000 -0.00523 -0.09652 0.00000 83 3PY 1.14723 0.00000 -0.12664 0.00677 0.00000 84 3PZ 0.00000 0.11946 0.00000 0.00000 0.09156 85 4XX 0.00052 0.00000 0.00182 0.03363 0.00000 86 4YY -0.00046 0.00000 -0.00122 -0.02280 0.00000 87 4ZZ 0.00028 0.00000 0.00075 0.01390 0.00000 88 4XY -0.04904 0.00000 -0.00064 0.00004 0.00000 89 4XZ 0.00000 0.02693 0.00000 0.00000 0.03146 90 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00102 91 11 N 1S -0.03063 0.00000 0.00440 0.00224 0.00000 92 2S 0.03247 0.00000 -0.08734 -0.04436 0.00000 93 2PX -0.15524 0.00000 0.06372 -0.01992 0.00000 94 2PY -0.03246 0.00000 0.06159 0.06147 0.00000 95 2PZ 0.00000 -0.01343 0.00000 0.00000 -0.02655 96 3S 0.69711 0.00000 0.31187 0.15832 0.00000 97 3PX -0.76144 0.00000 0.00666 -0.11978 0.00000 98 3PY -0.19947 0.00000 -0.10338 0.01866 0.00000 99 3PZ 0.00000 0.11946 0.00000 0.00000 -0.04754 100 4XX -0.00548 0.00000 0.00754 0.00438 0.00000 101 4YY 0.00020 0.00000 -0.01722 -0.00928 0.00000 102 4ZZ -0.01792 0.00000 -0.01241 -0.00630 0.00000 103 4XY -0.04217 0.00000 -0.02533 -0.01250 0.00000 104 4XZ 0.00000 -0.01347 0.00000 0.00000 -0.02727 105 4YZ 0.00000 -0.02332 0.00000 0.00000 0.03457 106 12 N 1S 0.03015 0.00000 -0.00414 0.00269 0.00000 107 2S -0.03197 0.00000 0.08208 -0.05346 0.00000 108 2PX 0.15955 0.00000 -0.06547 -0.01300 0.00000 109 2PY -0.02805 0.00000 0.05467 -0.06772 0.00000 110 2PZ 0.00000 -0.01343 0.00000 0.00000 -0.02481 111 3S -0.68616 0.00000 -0.29304 0.19093 0.00000 112 3PX 0.78119 0.00000 -0.01943 -0.11845 0.00000 113 3PY -0.17800 0.00000 -0.10471 -0.00743 0.00000 114 3PZ 0.00000 0.11946 0.00000 0.00000 -0.04402 115 4XX 0.00658 0.00000 -0.00702 0.00515 0.00000 116 4YY -0.00136 0.00000 0.01611 -0.01108 0.00000 117 4ZZ 0.01764 0.00000 0.01166 -0.00760 0.00000 118 4XY -0.04228 0.00000 -0.02385 0.01516 0.00000 119 4XZ 0.00000 -0.01347 0.00000 0.00000 -0.02872 120 4YZ 0.00000 0.02332 0.00000 0.00000 -0.03408 41 42 43 44 45 (E")--V (A')--V (E')--V (E')--V (A')--V Eigenvalues -- 0.47913 0.50085 0.55303 0.55303 0.63677 1 1 H 1S 0.00000 -0.25286 -0.01466 -0.00019 -0.15066 2 2S 0.00000 -0.28058 -0.20494 -0.00256 -0.01810 3 3PX 0.00000 0.00796 -0.00588 -0.00006 0.00180 4 3PY 0.00000 0.00000 0.00016 -0.01434 0.00000 5 3PZ -0.00007 0.00000 0.00000 0.00000 0.00000 6 2 H 1S 0.00000 -0.21799 -0.06726 -0.11945 0.19145 7 2S 0.00000 -0.02044 -0.14929 -0.26522 -0.13916 8 3PX 0.00000 -0.01062 -0.00448 -0.01136 0.00019 9 3PY 0.00000 -0.01839 -0.01111 -0.01778 0.00032 10 3PZ 0.00898 0.00000 0.00000 0.00000 0.00000 11 3 H 1S 0.00000 -0.25286 0.00749 -0.01260 -0.15066 12 2S 0.00000 -0.28058 0.10469 -0.17621 -0.01810 13 3PX 0.00000 -0.00398 -0.01219 -0.00380 -0.00090 14 3PY 0.00000 0.00689 -0.00358 -0.00804 0.00156 15 3PZ 0.00289 0.00000 0.00000 0.00000 0.00000 16 4 H 1S 0.00000 -0.21799 0.13708 0.00147 0.19145 17 2S 0.00000 -0.02044 0.30433 0.00332 -0.13916 18 3PX 0.00000 0.02124 -0.02419 -0.00027 -0.00037 19 3PY 0.00000 0.00000 -0.00002 0.00193 0.00000 20 3PZ 0.00023 0.00000 0.00000 0.00000 0.00000 21 5 H 1S 0.00000 -0.25286 0.00717 0.01279 -0.15066 22 2S 0.00000 -0.28058 0.10026 0.17876 -0.01810 23 3PX 0.00000 -0.00398 -0.01227 0.00353 -0.00091 24 3PY 0.00000 -0.00689 0.00375 -0.00795 -0.00156 25 3PZ -0.00282 0.00000 0.00000 0.00000 0.00000 26 6 H 1S 0.00000 -0.21799 -0.06981 0.11798 0.19145 27 2S 0.00000 -0.02044 -0.15504 0.26190 -0.13916 28 3PX 0.00000 -0.01062 -0.00472 0.01126 0.00018 29 3PY 0.00000 0.01839 0.01150 -0.01754 -0.00032 30 3PZ -0.00921 0.00000 0.00000 0.00000 0.00000 31 7 B 1S 0.00000 -0.00501 -0.01089 -0.01933 -0.08314 32 2S 0.00000 -0.50168 0.36091 0.64087 0.48440 33 2PX 0.00000 0.16573 -0.55958 0.45522 0.19884 34 2PY 0.00000 0.28704 0.46164 -0.01693 0.34456 35 2PZ 0.79951 0.00000 0.00000 0.00000 0.00000 36 3S 0.00000 0.92073 -0.32765 -0.58170 -0.39638 37 3PX 0.00000 -0.35763 0.83536 -0.44601 -0.27202 38 3PY 0.00000 -0.61942 -0.45895 0.30037 -0.47112 39 3PZ -0.97724 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00000 -0.01092 0.08879 -0.03940 -0.04753 41 4YY 0.00000 -0.07718 -0.07045 0.07203 -0.03823 42 4ZZ 0.00000 0.00383 0.01022 0.01810 0.07304 43 4XY 0.00000 -0.06626 0.06551 -0.01511 0.00932 44 4XZ 0.01669 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.03847 0.00000 0.00000 0.00000 0.00000 46 8 B 1S 0.00000 -0.00501 -0.01129 0.01910 -0.08314 47 2S 0.00000 -0.50168 0.37456 -0.63299 0.48440 48 2PX 0.00000 0.16572 -0.54961 -0.46740 0.19897 49 2PY 0.00000 -0.28705 -0.46098 -0.02691 -0.34448 50 2PZ -0.81935 0.00000 0.00000 0.00000 0.00000 51 3S 0.00000 0.92073 -0.33994 0.57460 -0.39638 52 3PX 0.00000 -0.35762 0.82598 0.46436 -0.27199 53 3PY 0.00000 0.61943 0.45143 0.30976 0.47114 54 3PZ 1.00150 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00000 -0.01092 0.08796 0.04133 -0.04755 56 4YY 0.00000 -0.07718 -0.06887 -0.07353 -0.03822 57 4ZZ 0.00000 0.00383 0.01056 -0.01790 0.07304 58 4XY 0.00000 0.06626 -0.06514 -0.01651 -0.00931 59 4XZ -0.01752 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.03918 0.00000 0.00000 0.00000 0.00000 61 9 B 1S 0.00000 -0.00501 0.02218 0.00023 -0.08314 62 2S 0.00000 -0.50168 -0.73547 -0.00788 0.48440 63 2PX 0.00000 -0.33145 0.24442 0.00255 -0.39782 64 2PY 0.00000 0.00000 0.00897 -0.82093 -0.00008 65 2PZ 0.01984 0.00000 0.00000 0.00000 0.00000 66 3S 0.00000 0.92073 0.66759 0.00710 -0.39638 67 3PX 0.00000 0.71525 0.04226 0.00105 0.54401 68 3PY 0.00000 0.00000 -0.01189 1.09347 -0.00002 69 3PZ -0.02427 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00000 -0.11031 -0.03768 -0.00040 -0.03357 71 4YY 0.00000 0.02221 0.00025 -0.00002 -0.05219 72 4ZZ 0.00000 0.00383 -0.02078 -0.00020 0.07304 73 4XY 0.00000 0.00000 0.00139 -0.12896 -0.00001 74 4XZ -0.00103 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00919 0.00000 0.00000 0.00000 0.00000 76 10 N 1S 0.00000 -0.01482 0.05579 0.00061 0.03829 77 2S 0.00000 0.06859 -0.19349 -0.00207 -0.27907 78 2PX 0.00000 0.05115 -0.10785 -0.00113 -0.31093 79 2PY 0.00000 0.00000 0.00018 -0.00981 0.00003 80 2PZ -0.00101 0.00000 0.00000 0.00000 0.00000 81 3S 0.00000 0.01264 0.36328 0.00370 0.50660 82 3PX 0.00000 0.03933 -0.14062 -0.00166 0.32898 83 3PY 0.00000 0.00000 -0.00158 0.14416 0.00006 84 3PZ -0.00203 0.00000 0.00000 0.00000 0.00000 85 4XX 0.00000 -0.04471 0.02842 0.00031 0.02973 86 4YY 0.00000 0.03278 0.11890 0.00129 0.02094 87 4ZZ 0.00000 0.03482 -0.09236 -0.00099 -0.09798 88 4XY 0.00000 0.00000 0.00010 -0.01045 -0.00001 89 4XZ -0.00067 0.00000 0.00000 0.00000 0.00000 90 4YZ -0.04781 0.00000 0.00000 0.00000 0.00000 91 11 N 1S 0.00000 -0.01482 -0.02737 -0.04862 0.03829 92 2S 0.00000 0.06859 0.09496 0.16860 -0.27907 93 2PX 0.00000 -0.02558 -0.03390 -0.04287 0.15549 94 2PY 0.00000 -0.04430 -0.04156 -0.08375 0.26926 95 2PZ -0.04397 0.00000 0.00000 0.00000 0.00000 96 3S 0.00000 0.01264 -0.17843 -0.31646 0.50660 97 3PX 0.00000 -0.01967 0.07437 -0.12255 -0.16444 98 3PY 0.00000 -0.03406 -0.12246 -0.07083 -0.28494 99 3PZ -0.07828 0.00000 0.00000 0.00000 0.00000 100 4XX 0.00000 0.01341 -0.04041 -0.08777 0.02314 101 4YY 0.00000 -0.02534 -0.03186 -0.04062 0.02753 102 4ZZ 0.00000 0.03482 0.04532 0.08048 -0.09798 103 4XY 0.00000 -0.03874 0.02675 0.03685 0.00440 104 4XZ 0.03492 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.01092 0.00000 0.00000 0.00000 0.00000 106 12 N 1S 0.00000 -0.01482 -0.02842 0.04801 0.03829 107 2S 0.00000 0.06859 0.09853 -0.16654 -0.27907 108 2PX 0.00000 -0.02558 -0.03473 0.04204 0.15544 109 2PY 0.00000 0.04430 0.04335 -0.08293 -0.26929 110 2PZ 0.04498 0.00000 0.00000 0.00000 0.00000 111 3S 0.00000 0.01264 -0.18484 0.31276 0.50660 112 3PX 0.00000 -0.01967 0.07157 0.12408 -0.16454 113 3PY 0.00000 0.03406 0.12417 -0.06802 0.28488 114 3PZ 0.08031 0.00000 0.00000 0.00000 0.00000 115 4XX 0.00000 0.01341 -0.04230 0.08684 0.02313 116 4YY 0.00000 -0.02534 -0.03276 0.03994 0.02754 117 4ZZ 0.00000 0.03482 0.04704 -0.07949 -0.09798 118 4XY 0.00000 0.03874 -0.02755 0.03628 -0.00440 119 4XZ -0.03373 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.01237 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 (A')--V (E')--V (E')--V (E")--V (E")--V Eigenvalues -- 0.67010 0.76392 0.76392 0.79019 0.79019 1 1 H 1S -0.00001 0.09916 0.00068 0.00000 0.00000 2 2S 0.00000 -2.51998 -0.01593 0.00000 0.00000 3 3PX 0.00000 0.02321 0.00015 0.00000 0.00000 4 3PY 0.03211 -0.00002 0.00304 0.00000 0.00000 5 3PZ 0.00000 0.00000 0.00000 -0.00080 0.01788 6 2 H 1S 0.00002 0.00856 0.01497 0.00000 0.00000 7 2S -0.00001 -0.02853 -0.05041 0.00000 0.00000 8 3PX -0.04176 -0.02811 -0.00116 0.00000 0.00000 9 3PY 0.02411 -0.00080 -0.02924 0.00000 0.00000 10 3PZ 0.00000 0.00000 0.00000 -0.01004 -0.00641 11 3 H 1S -0.00001 -0.05017 0.08554 0.00000 0.00000 12 2S 0.00000 1.27378 -2.17440 0.00000 0.00000 13 3PX -0.02781 0.00814 -0.00868 0.00000 0.00000 14 3PY -0.01605 -0.00885 0.01811 0.00000 0.00000 15 3PZ 0.00000 0.00000 0.00000 0.01589 -0.00824 16 4 H 1S 0.00002 -0.01725 -0.00007 0.00000 0.00000 17 2S -0.00001 0.05792 0.00050 0.00000 0.00000 18 3PX 0.00000 -0.02980 -0.00018 0.00000 0.00000 19 3PY -0.04822 0.00018 -0.02754 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 -0.00053 0.01190 21 5 H 1S -0.00001 -0.04900 -0.08622 0.00000 0.00000 22 2S 0.00000 1.24620 2.19033 0.00000 0.00000 23 3PX 0.02781 0.00803 0.00879 0.00000 0.00000 24 3PY -0.01606 0.00861 0.01822 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 -0.01508 -0.00964 26 6 H 1S 0.00002 0.00869 -0.01490 0.00000 0.00000 27 2S -0.00001 -0.02939 0.04991 0.00000 0.00000 28 3PX 0.04176 -0.02811 0.00080 0.00000 0.00000 29 3PY 0.02411 0.00116 -0.02923 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.01057 -0.00549 31 7 B 1S -0.00001 -0.01177 -0.02072 0.00000 0.00000 32 2S 0.00006 -0.50651 -0.89004 0.00000 0.00000 33 2PX 0.61870 -0.46627 -0.03833 0.00000 0.00000 34 2PY -0.35716 -0.03210 -0.50745 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.05781 0.03701 36 3S -0.00005 1.25933 2.21246 0.00000 0.00000 37 3PX -0.23716 1.87596 1.52025 0.00000 0.00000 38 3PY 0.13686 1.48556 3.63638 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 -0.35855 -0.22910 40 4XX -0.07410 0.04551 0.06979 0.00000 0.00000 41 4YY 0.07409 -0.04166 -0.06309 0.00000 0.00000 42 4ZZ 0.00000 0.00127 0.00227 0.00000 0.00000 43 4XY -0.04940 -0.07550 -0.13947 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 -0.01809 0.02054 45 4YZ 0.00000 0.00000 0.00000 0.00228 -0.01706 46 8 B 1S -0.00001 -0.01206 0.02055 0.00000 0.00000 47 2S 0.00006 -0.51755 0.88367 0.00000 0.00000 48 2PX -0.61866 -0.46666 0.03233 0.00000 0.00000 49 2PY -0.35723 0.03855 -0.50706 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 -0.06095 0.03156 51 3S -0.00005 1.28638 -2.19684 0.00000 0.00000 52 3PX 0.23710 1.89472 -1.49639 0.00000 0.00000 53 3PY 0.13696 -1.53109 3.61762 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.37769 -0.19597 55 4XX 0.07409 0.04634 -0.06920 0.00000 0.00000 56 4YY -0.07410 -0.04247 0.06251 0.00000 0.00000 57 4ZZ 0.00000 0.00134 -0.00224 0.00000 0.00000 58 4XY -0.04940 0.07726 -0.13852 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.01618 0.02206 60 4YZ 0.00000 0.00000 0.00000 0.00075 0.01721 61 9 B 1S -0.00001 0.02383 0.00016 0.00000 0.00000 62 2S 0.00006 1.02405 0.00637 0.00000 0.00000 63 2PX -0.00004 -0.52765 -0.00334 0.00000 0.00000 64 2PY 0.71439 0.00289 -0.44606 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00314 -0.06857 66 3S -0.00005 -2.54571 -0.01562 0.00000 0.00000 67 3PX 0.00006 4.49783 0.02818 0.00000 0.00000 68 3PY -0.27381 -0.00651 1.01451 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 -0.01913 0.42507 70 4XX 0.00000 0.15470 0.00099 0.00000 0.00000 71 4YY 0.00000 -0.16243 -0.00100 0.00000 0.00000 72 4ZZ 0.00000 -0.00260 -0.00004 0.00000 0.00000 73 4XY 0.09879 0.00006 -0.00670 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00036 -0.00838 75 4YZ 0.00000 0.00000 0.00000 0.03119 0.00140 76 10 N 1S 0.00000 0.02504 0.00016 0.00000 0.00000 77 2S -0.00002 -0.14121 -0.00094 0.00000 0.00000 78 2PX -0.00003 0.15829 0.00093 0.00000 0.00000 79 2PY -0.33947 0.00204 -0.33383 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.03688 -0.82421 81 3S 0.00004 -0.86559 -0.00522 0.00000 0.00000 82 3PX 0.00003 -0.90011 -0.00545 0.00000 0.00000 83 3PY -0.22720 -0.00446 0.73356 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 -0.04809 1.07429 85 4XX 0.00000 -0.06061 -0.00040 0.00000 0.00000 86 4YY 0.00000 -0.01905 -0.00010 0.00000 0.00000 87 4ZZ -0.00001 0.02961 0.00016 0.00000 0.00000 88 4XY 0.07972 -0.00078 0.12508 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00180 -0.04030 90 4YZ 0.00000 0.00000 0.00000 0.01249 0.00056 91 11 N 1S 0.00000 -0.01238 -0.02176 0.00000 0.00000 92 2S -0.00002 0.06979 0.12277 0.00000 0.00000 93 2PX -0.29398 -0.21209 0.21180 0.00000 0.00000 94 2PY 0.16976 0.21291 0.03655 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.69535 0.44405 96 3S 0.00004 0.42828 0.75223 0.00000 0.00000 97 3PX -0.19678 0.32943 -0.70542 0.00000 0.00000 98 3PY 0.11357 -0.70443 -0.49599 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 -0.90632 -0.57879 100 4XX -0.05979 -0.06697 0.07198 0.00000 0.00000 101 4YY 0.05979 0.10636 -0.00274 0.00000 0.00000 102 4ZZ -0.00001 -0.01467 -0.02572 0.00000 0.00000 103 4XY -0.03986 -0.04410 0.04900 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 -0.02283 -0.00172 105 4YZ 0.00000 0.00000 0.00000 -0.02609 -0.02407 106 12 N 1S 0.00000 -0.01265 0.02160 0.00000 0.00000 107 2S -0.00002 0.07142 -0.12182 0.00000 0.00000 108 2PX 0.29400 -0.20951 -0.21440 0.00000 0.00000 109 2PY 0.16971 -0.21328 0.03398 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 -0.73223 0.38016 111 3S 0.00004 0.43732 -0.74701 0.00000 0.00000 112 3PX 0.19675 0.32085 0.70938 0.00000 0.00000 113 3PY 0.11363 0.71038 -0.48740 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.95441 -0.49550 115 4XX 0.05979 -0.06608 -0.07282 0.00000 0.00000 116 4YY -0.05979 0.10634 0.00409 0.00000 0.00000 117 4ZZ -0.00001 -0.01494 0.02557 0.00000 0.00000 118 4XY -0.03986 0.04345 0.04953 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.02290 0.00031 120 4YZ 0.00000 0.00000 0.00000 -0.02812 0.02165 51 52 53 54 55 (E')--V (E')--V (A')--V (A")--V (A')--V Eigenvalues -- 0.83803 0.83803 0.87428 0.88028 0.88499 1 1 H 1S 0.30578 -0.00310 -0.26861 0.00000 0.19653 2 2S -1.40432 0.01438 1.68003 0.00000 -1.09651 3 3PX 0.04763 -0.00048 -0.04052 0.00000 0.00421 4 3PY -0.00028 -0.02735 0.00000 0.00000 0.00000 5 3PZ 0.00000 0.00000 0.00000 -0.04353 0.00000 6 2 H 1S 0.27284 -0.48384 -0.38460 0.00000 -0.20872 7 2S -0.71391 1.26598 0.58965 0.00000 0.84311 8 3PX 0.04505 -0.05425 -0.02252 0.00000 -0.04949 9 3PY 0.05270 -0.10825 -0.03900 0.00000 -0.08571 10 3PZ 0.00000 0.00000 0.00000 0.01187 0.00000 11 3 H 1S -0.15557 -0.26327 -0.26861 0.00000 0.19653 12 2S 0.71461 1.20898 1.68003 0.00000 -1.09651 13 3PX 0.03251 0.00845 0.02026 0.00000 -0.00211 14 3PY -0.00921 -0.04247 -0.03509 0.00000 0.00365 15 3PZ 0.00000 0.00000 0.00000 -0.04353 0.00000 16 4 H 1S -0.55544 0.00563 -0.38460 0.00000 -0.20872 17 2S 1.45333 -0.01472 0.58965 0.00000 0.84311 18 3PX 0.13876 -0.00140 0.04504 0.00000 0.09897 19 3PY -0.00015 -0.01454 0.00000 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.01187 0.00000 21 5 H 1S -0.15021 0.26636 -0.26861 0.00000 0.19653 22 2S 0.68970 -1.22337 1.68003 0.00000 -1.09651 23 3PX 0.03233 -0.00911 0.02026 0.00000 -0.00211 24 3PY 0.00835 -0.04265 0.03509 0.00000 -0.00365 25 3PZ 0.00000 0.00000 0.00000 -0.04353 0.00000 26 6 H 1S 0.28260 0.47821 -0.38460 0.00000 -0.20872 27 2S -0.73942 -1.25126 0.58965 0.00000 0.84311 28 3PX 0.04613 0.05333 -0.02252 0.00000 -0.04948 29 3PY -0.05488 -0.10716 0.03901 0.00000 0.08571 30 3PZ 0.00000 0.00000 0.00000 0.01187 0.00000 31 7 B 1S -0.02223 0.03942 0.01522 0.00000 -0.02375 32 2S 0.16179 -0.28674 0.65291 0.00000 -0.50314 33 2PX -0.06582 0.12124 -0.13566 0.00000 -0.04241 34 2PY -0.11841 0.20746 -0.23499 0.00000 -0.07346 35 2PZ 0.00000 0.00000 0.00000 -0.02510 0.00000 36 3S -0.63730 1.12968 -1.64269 0.00000 0.30353 37 3PX 0.61916 -0.29662 0.71475 0.00000 -0.57181 38 3PY 0.28024 -0.96033 1.23791 0.00000 -0.99038 39 3PZ 0.00000 0.00000 0.00000 -0.54113 0.00000 40 4XX 0.01478 0.03677 0.05780 0.00000 -0.03918 41 4YY -0.09756 0.11002 -0.10543 0.00000 0.03189 42 4ZZ 0.04881 -0.08656 0.06524 0.00000 -0.01879 43 4XY -0.04047 0.11378 -0.16321 0.00000 0.07107 44 4XZ 0.00000 0.00000 0.00000 0.03150 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.05456 0.00000 46 8 B 1S -0.02302 -0.03896 0.01522 0.00000 -0.02375 47 2S 0.16743 0.28349 0.65291 0.00000 -0.50314 48 2PX -0.06827 -0.11983 -0.13568 0.00000 -0.04241 49 2PY 0.12265 0.20500 0.23498 0.00000 0.07346 50 2PZ 0.00000 0.00000 0.00000 -0.02510 0.00000 51 3S -0.65969 -1.11676 -1.64269 0.00000 0.30353 52 3PX 0.62525 0.28376 0.71469 0.00000 -0.57179 53 3PY -0.30014 -0.95424 -1.23795 0.00000 0.99040 54 3PZ 0.00000 0.00000 0.00000 -0.54113 0.00000 55 4XX 0.01404 -0.03707 0.05779 0.00000 -0.03919 56 4YY -0.09978 -0.10802 -0.10542 0.00000 0.03189 57 4ZZ 0.05056 0.08555 0.06524 0.00000 -0.01879 58 4XY 0.04278 0.11293 0.16322 0.00000 -0.07107 59 4XZ 0.00000 0.00000 0.00000 0.03150 0.00000 60 4YZ 0.00000 0.00000 0.00000 -0.05456 0.00000 61 9 B 1S 0.04525 -0.00046 0.01522 0.00000 -0.02375 62 2S -0.32923 0.00325 0.65291 0.00000 -0.50314 63 2PX -0.27582 0.00283 0.27134 0.00000 0.08483 64 2PY -0.00001 -0.00254 0.00001 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 -0.02510 0.00000 66 3S 1.29699 -0.01293 -1.64269 0.00000 0.30353 67 3PX 1.12482 -0.01171 -1.42944 0.00000 1.14360 68 3PY -0.00467 -0.45466 0.00003 0.00000 -0.00001 69 3PZ 0.00000 0.00000 0.00000 -0.54113 0.00000 70 4XX 0.20324 -0.00207 -0.18703 0.00000 0.06742 71 4YY -0.03472 0.00036 0.13941 0.00000 -0.07472 72 4ZZ -0.09937 0.00101 0.06524 0.00000 -0.01879 73 4XY 0.00042 0.04126 -0.00001 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 -0.06300 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 N 1S -0.03119 0.00031 0.00411 0.00000 -0.02593 77 2S 0.19808 -0.00199 0.02833 0.00000 0.09778 78 2PX -0.46043 0.00465 -0.13627 0.00000 -0.48926 79 2PY -0.00185 -0.18535 0.00001 0.00000 -0.00001 80 2PZ 0.00000 0.00000 0.00000 -0.58040 0.00000 81 3S -0.23977 0.00248 -0.44197 0.00000 0.31600 82 3PX 0.85139 -0.00856 -0.25681 0.00000 1.31586 83 3PY 0.00260 0.26358 -0.00004 0.00000 0.00001 84 3PZ 0.00000 0.00000 0.00000 0.96250 0.00000 85 4XX -0.21297 0.00216 -0.12788 0.00000 -0.02697 86 4YY 0.11180 -0.00113 0.05524 0.00000 -0.00351 87 4ZZ 0.08197 -0.00084 0.04926 0.00000 0.02700 88 4XY 0.00011 0.01194 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00697 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 11 N 1S 0.01532 -0.02716 0.00411 0.00000 -0.02593 92 2S -0.09731 0.17254 0.02833 0.00000 0.09778 93 2PX 0.02672 0.27941 0.06814 0.00000 0.24462 94 2PY -0.27660 0.30180 0.11801 0.00000 0.42371 95 2PZ 0.00000 0.00000 0.00000 -0.58040 0.00000 96 3S 0.11773 -0.20889 -0.44197 0.00000 0.31600 97 3PX 0.01033 -0.48299 0.12837 0.00000 -0.65792 98 3PY 0.47702 -0.57748 0.22243 0.00000 -1.13957 99 3PZ 0.00000 0.00000 0.00000 0.96250 0.00000 100 4XX -0.00724 0.03106 0.00946 0.00000 -0.00938 101 4YY 0.05693 -0.11920 -0.08210 0.00000 -0.02110 102 4ZZ -0.04026 0.07141 0.04926 0.00000 0.02700 103 4XY 0.08497 -0.13852 -0.09156 0.00000 -0.01173 104 4XZ 0.00000 0.00000 0.00000 -0.00348 0.00000 105 4YZ 0.00000 0.00000 0.00000 -0.00604 0.00000 106 12 N 1S 0.01587 0.02685 0.00411 0.00000 -0.02593 107 2S -0.10077 -0.17054 0.02833 0.00000 0.09778 108 2PX 0.02109 -0.27985 0.06813 0.00000 0.24463 109 2PY 0.28266 0.29617 -0.11801 0.00000 -0.42371 110 2PZ 0.00000 0.00000 0.00000 -0.58040 0.00000 111 3S 0.12203 0.20640 -0.44197 0.00000 0.31600 112 3PX 0.01999 0.48260 0.12844 0.00000 -0.65794 113 3PY -0.48857 -0.56782 -0.22239 0.00000 1.13956 114 3PZ 0.00000 0.00000 0.00000 0.96250 0.00000 115 4XX -0.00785 -0.03091 0.00946 0.00000 -0.00937 116 4YY 0.05934 0.11800 -0.08210 0.00000 -0.02110 117 4ZZ -0.04171 -0.07057 0.04926 0.00000 0.02700 118 4XY -0.08776 -0.13677 0.09156 0.00000 0.01173 119 4XZ 0.00000 0.00000 0.00000 -0.00349 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00604 0.00000 56 57 58 59 60 (E')--V (E')--V (A')--V (E')--V (E')--V Eigenvalues -- 0.88912 0.88912 1.02091 1.07220 1.07220 1 1 H 1S 0.58475 -0.00527 -0.00001 0.02403 0.55775 2 2S -1.72390 0.01566 0.00003 0.00542 0.12484 3 3PX 0.05120 -0.00046 0.00000 0.00152 0.03517 4 3PY 0.00003 0.00357 -0.00850 0.00617 -0.00026 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 H 1S -0.13182 0.23313 -0.00001 -0.07160 -0.03733 7 2S 0.46684 -0.82575 0.00000 0.00126 0.00063 8 3PX -0.02169 0.03276 0.05047 -0.05567 0.07721 9 3PY -0.03202 0.05988 -0.02914 0.00414 -0.05917 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 3 H 1S -0.29694 -0.50377 -0.00001 0.47101 -0.29969 12 2S 0.87551 1.48512 0.00003 0.10540 -0.06712 13 3PX 0.01034 0.02362 0.00736 -0.01198 0.01396 14 3PY -0.02405 -0.03729 0.00425 0.02738 -0.01376 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 H 1S 0.26780 -0.00241 -0.00001 0.00347 0.08067 17 2S -0.94854 0.00858 0.00000 -0.00008 -0.00140 18 3PX -0.07838 0.00071 0.00000 -0.00118 -0.02732 19 3PY 0.00003 0.00319 0.05828 0.10868 -0.00468 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5 H 1S -0.28781 0.50905 -0.00001 -0.49505 -0.25806 22 2S 0.84839 -1.50077 0.00003 -0.11082 -0.05772 23 3PX 0.00991 -0.02380 -0.00736 0.01314 0.01288 24 3PY 0.02338 -0.03772 0.00425 0.02846 0.01136 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6 H 1S -0.13599 -0.23072 -0.00001 0.06813 -0.04334 27 2S 0.48170 0.81717 0.00000 -0.00117 0.00077 28 3PX -0.02228 -0.03236 -0.05047 0.06210 0.07214 29 3PY 0.03310 0.05929 -0.02914 0.00922 0.05860 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 7 B 1S -0.03407 0.06025 0.00000 0.05639 0.02939 32 2S 0.18241 -0.32249 0.00000 0.66004 0.34403 33 2PX -0.07852 0.11616 -0.32910 -0.10136 0.23411 34 2PY -0.11350 0.21391 0.18999 0.09606 -0.11561 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -1.28669 2.27526 -0.00006 1.23461 0.64375 37 3PX -0.47257 -0.71153 -1.41128 -0.40960 0.28176 38 3PY 0.71219 -0.36687 0.81482 -0.24058 -0.41120 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.13025 0.04276 -0.18634 0.13266 0.10743 41 4YY 0.02027 0.15175 0.18633 -0.02491 -0.05125 42 4ZZ 0.06671 -0.11799 0.00000 -0.02746 -0.01430 43 4XY -0.06380 -0.01219 -0.12422 -0.19940 -0.07844 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 8 B 1S -0.03514 -0.05963 0.00000 -0.05365 0.03413 47 2S 0.18808 0.31922 0.00000 -0.62796 0.39960 48 2PX -0.08062 -0.11471 0.32909 0.12115 0.22453 49 2PY 0.11737 0.21181 0.19001 0.10565 0.10690 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -1.32709 -2.25193 -0.00006 -1.17481 0.74732 52 3PX -0.45948 0.71975 1.41130 0.43218 0.24542 53 3PY -0.71909 -0.35378 0.81480 -0.20424 0.43057 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.13098 -0.04041 0.18633 -0.12294 0.11843 56 4YY 0.01752 -0.15209 -0.18634 0.02041 -0.05320 57 4ZZ 0.06883 0.11677 0.00000 0.02612 -0.01663 58 4XY 0.06359 -0.01335 -0.12422 -0.19192 0.09530 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 9 B 1S 0.06921 -0.00062 0.00000 -0.00274 -0.06353 62 2S -0.37049 0.00328 0.00000 -0.03208 -0.74363 63 2PX -0.27951 0.00254 0.00001 0.00159 0.03662 64 2PY 0.00012 0.01293 -0.38000 0.29355 -0.01266 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 2.61378 -0.02333 -0.00006 -0.05980 -1.39108 67 3PX 0.77350 -0.00723 -0.00002 -0.02017 -0.46541 68 3PY 0.00789 0.87920 -1.62962 0.50659 -0.02178 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.13251 -0.00120 0.00000 0.00656 0.15218 71 4YY 0.09093 -0.00081 0.00000 -0.01178 -0.27359 72 4ZZ -0.13554 0.00122 0.00000 0.00134 0.03093 73 4XY -0.00111 -0.12310 0.24845 -0.04520 0.00195 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 N 1S 0.01511 -0.00014 0.00000 0.00000 -0.00005 77 2S -0.23358 0.00211 -0.00002 0.01467 0.34057 78 2PX 0.27608 -0.00251 0.00000 0.00877 0.20347 79 2PY -0.00416 -0.46527 -0.38403 -0.45887 0.01975 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.28993 -0.00254 0.00007 -0.01318 -0.30721 82 3PX -0.59839 0.00548 0.00000 -0.00842 -0.19546 83 3PY 0.01376 1.53738 1.97821 1.95672 -0.08425 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.07044 -0.00063 -0.00001 0.00314 0.07272 86 4YY -0.05740 0.00052 0.00000 0.00261 0.06055 87 4ZZ -0.06854 0.00061 0.00000 0.00001 0.00039 88 4XY 0.00001 0.00208 -0.08716 -0.04336 0.00187 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 11 N 1S -0.00743 0.01315 0.00000 0.00005 0.00002 92 2S 0.11496 -0.20334 -0.00002 -0.30227 -0.15758 93 2PX 0.41869 0.07817 -0.33258 0.27418 -0.30563 94 2PY -0.08484 -0.32266 0.19201 0.05023 0.28516 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S -0.14277 0.25235 0.00007 0.27265 0.14219 97 3PX -1.30622 -0.39490 1.71318 -0.87084 1.45880 98 3PY 0.41415 0.82955 -0.98911 0.30246 -0.94667 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX 0.01387 -0.02138 0.06536 -0.07148 -0.00056 101 4YY -0.02029 0.03273 -0.06537 -0.04680 -0.06110 102 4ZZ 0.03374 -0.05966 0.00000 -0.00035 -0.00019 103 4XY -0.03056 0.05616 0.04358 -0.01543 0.01643 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 N 1S -0.00767 -0.01301 0.00000 -0.00004 0.00003 107 2S 0.11861 0.20123 -0.00002 0.28761 -0.18299 108 2PX 0.41725 -0.08567 0.33258 -0.29942 -0.28093 109 2PY 0.07900 -0.32409 0.19201 0.02553 -0.28844 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S -0.14716 -0.24981 0.00007 -0.25946 0.16502 112 3PX -1.29904 0.41829 -1.71318 0.99300 1.37855 113 3PY -0.39904 0.83672 -0.98910 0.38271 0.91717 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX 0.01427 0.02113 -0.06537 0.07118 -0.00671 116 4YY -0.02088 -0.03236 0.06536 0.04136 -0.06490 117 4ZZ 0.03479 0.05905 0.00000 0.00033 -0.00021 118 4XY 0.03157 0.05559 0.04358 -0.01679 -0.01503 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 (A")--V (A')--V (A")--V (E")--V (E")--V Eigenvalues -- 1.09347 1.11084 1.12903 1.20958 1.20958 1 1 H 1S 0.00000 -0.54661 0.00000 0.00000 0.00000 2 2S 0.00000 0.07446 0.00000 0.00000 0.00000 3 3PX 0.00000 -0.06367 0.00000 0.00000 0.00000 4 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 3PZ 0.00000 0.00000 0.07771 0.16527 -0.00661 6 2 H 1S 0.00000 0.32833 0.00000 0.00000 0.00000 7 2S 0.00000 0.09532 0.00000 0.00000 0.00000 8 3PX 0.00000 0.00342 0.00000 0.00000 0.00000 9 3PY 0.00000 0.00592 0.00000 0.00000 0.00000 10 3PZ 0.00000 0.00000 0.09801 0.02000 0.03164 11 3 H 1S 0.00000 -0.54661 0.00000 0.00000 0.00000 12 2S 0.00000 0.07446 0.00000 0.00000 0.00000 13 3PX 0.00000 0.03183 0.00000 0.00000 0.00000 14 3PY 0.00000 -0.05514 0.00000 0.00000 0.00000 15 3PZ 0.00000 0.00000 0.07771 -0.07691 0.14643 16 4 H 1S 0.00000 0.32833 0.00000 0.00000 0.00000 17 2S 0.00000 0.09532 0.00000 0.00000 0.00000 18 3PX 0.00000 -0.00684 0.00000 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.09801 -0.03740 0.00150 21 5 H 1S 0.00000 -0.54661 0.00000 0.00000 0.00000 22 2S 0.00000 0.07446 0.00000 0.00000 0.00000 23 3PX 0.00000 0.03183 0.00000 0.00000 0.00000 24 3PY 0.00000 0.05514 0.00000 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.07771 -0.08836 -0.13982 26 6 H 1S 0.00000 0.32833 0.00000 0.00000 0.00000 27 2S 0.00000 0.09532 0.00000 0.00000 0.00000 28 3PX 0.00000 0.00342 0.00000 0.00000 0.00000 29 3PY 0.00000 -0.00592 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.09801 0.01741 -0.03314 31 7 B 1S 0.00000 -0.03121 0.00000 0.00000 0.00000 32 2S 0.00000 -0.45665 0.00000 0.00000 0.00000 33 2PX 0.00000 -0.29091 0.00000 0.00000 0.00000 34 2PY 0.00000 -0.50387 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.01872 -0.09778 -0.15474 36 3S 0.00000 -0.41389 0.00000 0.00000 0.00000 37 3PX 0.00000 -0.33157 0.00000 0.00000 0.00000 38 3PY 0.00000 -0.57428 0.00000 0.00000 0.00000 39 3PZ 0.00000 0.00000 -0.19090 0.11808 0.18686 40 4XX 0.00000 -0.07962 0.00000 0.00000 0.00000 41 4YY 0.00000 -0.05599 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.07170 0.00000 0.00000 0.00000 43 4XY 0.00000 0.02364 0.00000 0.00000 0.00000 44 4XZ 0.37158 0.00000 -0.21245 0.32231 0.17608 45 4YZ -0.21454 0.00000 -0.36798 0.20996 0.52506 46 8 B 1S 0.00000 -0.03121 0.00000 0.00000 0.00000 47 2S 0.00000 -0.45665 0.00000 0.00000 0.00000 48 2PX 0.00000 -0.29091 0.00000 0.00000 0.00000 49 2PY 0.00000 0.50387 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.01872 -0.08512 0.16205 51 3S 0.00000 -0.41389 0.00000 0.00000 0.00000 52 3PX 0.00000 -0.33156 0.00000 0.00000 0.00000 53 3PY 0.00000 0.57429 0.00000 0.00000 0.00000 54 3PZ 0.00000 0.00000 -0.19090 0.10279 -0.19569 55 4XX 0.00000 -0.07963 0.00000 0.00000 0.00000 56 4YY 0.00000 -0.05599 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.07170 0.00000 0.00000 0.00000 58 4XY 0.00000 -0.02363 0.00000 0.00000 0.00000 59 4XZ -0.37159 0.00000 -0.21245 0.30722 -0.20124 60 4YZ -0.21453 0.00000 0.36798 -0.16736 0.54016 61 9 B 1S 0.00000 -0.03121 0.00000 0.00000 0.00000 62 2S 0.00000 -0.45665 0.00000 0.00000 0.00000 63 2PX 0.00000 0.58182 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.01872 0.18290 -0.00731 66 3S 0.00000 -0.41389 0.00000 0.00000 0.00000 67 3PX 0.00000 0.66313 0.00000 0.00000 0.00000 68 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 69 3PZ 0.00000 0.00000 -0.19090 -0.22087 0.00883 70 4XX 0.00000 -0.04417 0.00000 0.00000 0.00000 71 4YY 0.00000 -0.09144 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.07170 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.42491 0.64153 -0.02566 75 4YZ 0.42907 0.00000 0.00000 0.00823 0.20584 76 10 N 1S 0.00000 -0.03118 0.00000 0.00000 0.00000 77 2S 0.00000 -0.01791 0.00000 0.00000 0.00000 78 2PX 0.00000 -0.03291 0.00000 0.00000 0.00000 79 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00000 -0.07489 -0.01228 0.00050 81 3S 0.00000 0.95962 0.00000 0.00000 0.00000 82 3PX 0.00000 1.06843 0.00000 0.00000 0.00000 83 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.31885 -0.00876 0.00034 85 4XX 0.00000 0.09107 0.00000 0.00000 0.00000 86 4YY 0.00000 -0.07821 0.00000 0.00000 0.00000 87 4ZZ 0.00000 -0.03992 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 -0.23013 0.13858 -0.00555 90 4YZ 0.22657 0.00000 0.00000 -0.00701 -0.17529 91 11 N 1S 0.00000 -0.03118 0.00000 0.00000 0.00000 92 2S 0.00000 -0.01791 0.00000 0.00000 0.00000 93 2PX 0.00000 0.01645 0.00000 0.00000 0.00000 94 2PY 0.00000 0.02851 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 -0.07489 0.00657 0.01038 96 3S 0.00000 0.95962 0.00000 0.00000 0.00000 97 3PX 0.00000 -0.53421 0.00000 0.00000 0.00000 98 3PY 0.00000 -0.92529 0.00000 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.31885 0.00468 0.00742 100 4XX 0.00000 -0.03589 0.00000 0.00000 0.00000 101 4YY 0.00000 0.04875 0.00000 0.00000 0.00000 102 4ZZ 0.00000 -0.03992 0.00000 0.00000 0.00000 103 4XY 0.00000 0.08464 0.00000 0.00000 0.00000 104 4XZ 0.19621 0.00000 0.11506 -0.09138 0.13978 105 4YZ -0.11328 0.00000 0.19930 0.13832 0.05468 106 12 N 1S 0.00000 -0.03118 0.00000 0.00000 0.00000 107 2S 0.00000 -0.01791 0.00000 0.00000 0.00000 108 2PX 0.00000 0.01646 0.00000 0.00000 0.00000 109 2PY 0.00000 -0.02850 0.00000 0.00000 0.00000 110 2PZ 0.00000 0.00000 -0.07489 0.00571 -0.01088 111 3S 0.00000 0.95962 0.00000 0.00000 0.00000 112 3PX 0.00000 -0.53422 0.00000 0.00000 0.00000 113 3PY 0.00000 0.92528 0.00000 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.31885 0.00408 -0.00776 115 4XX 0.00000 -0.03589 0.00000 0.00000 0.00000 116 4YY 0.00000 0.04875 0.00000 0.00000 0.00000 117 4ZZ 0.00000 -0.03992 0.00000 0.00000 0.00000 118 4XY 0.00000 -0.08464 0.00000 0.00000 0.00000 119 4XZ -0.19621 0.00000 0.11507 -0.10226 -0.13204 120 4YZ -0.11328 0.00000 -0.19930 -0.13350 0.06555 66 67 68 69 70 (E')--V (E')--V (E")--V (E")--V (A')--V Eigenvalues -- 1.24712 1.24712 1.30855 1.30855 1.31037 1 1 H 1S -0.06961 0.02619 0.00000 0.00000 -0.01679 2 2S 0.27132 -0.10199 0.00000 0.00000 -0.14111 3 3PX -0.01144 0.00431 0.00000 0.00000 -0.00184 4 3PY -0.02801 -0.07449 0.00000 0.00000 0.00000 5 3PZ 0.00000 0.00000 -0.01031 0.00029 0.00000 6 2 H 1S 0.09935 -0.60114 0.00000 0.00000 -0.23799 7 2S 0.07719 -0.46715 0.00000 0.00000 -0.38248 8 3PX 0.02265 0.02347 0.00000 0.00000 0.00516 9 3PY -0.02041 0.03080 0.00000 0.00000 0.00895 10 3PZ 0.00000 0.00000 -0.10526 -0.17101 0.00000 11 3 H 1S 0.05749 0.04718 0.00000 0.00000 -0.01679 12 2S -0.22399 -0.18397 0.00000 0.00000 -0.14111 13 3PX 0.03901 -0.05714 0.00000 0.00000 0.00092 14 3PY 0.03343 -0.02404 0.00000 0.00000 -0.00159 15 3PZ 0.00000 0.00000 0.00490 -0.00907 0.00000 16 4 H 1S -0.57027 0.21453 0.00000 0.00000 -0.23799 17 2S -0.44316 0.16673 0.00000 0.00000 -0.38248 18 3PX -0.03644 0.01371 0.00000 0.00000 -0.01034 19 3PY -0.01064 -0.02829 0.00000 0.00000 -0.00001 20 3PZ 0.00000 0.00000 0.20073 -0.00565 0.00000 21 5 H 1S 0.01212 -0.07338 0.00000 0.00000 -0.01679 22 2S -0.04733 0.28597 0.00000 0.00000 -0.14111 23 3PX 0.06700 0.01727 0.00000 0.00000 0.00092 24 3PY -0.04098 0.00395 0.00000 0.00000 0.00159 25 3PZ 0.00000 0.00000 0.00541 0.00878 0.00000 26 6 H 1S 0.47093 0.38661 0.00000 0.00000 -0.23799 27 2S 0.36597 0.30042 0.00000 0.00000 -0.38248 28 3PX 0.00156 -0.03258 0.00000 0.00000 0.00517 29 3PY 0.03565 0.00971 0.00000 0.00000 -0.00895 30 3PZ 0.00000 0.00000 -0.09547 0.17667 0.00000 31 7 B 1S 0.00509 -0.03080 0.00000 0.00000 -0.01646 32 2S 0.07904 -0.47819 0.00000 0.00000 -0.25714 33 2PX 0.21245 -0.07392 0.00000 0.00000 -0.07816 34 2PY -0.08216 -0.20249 0.00000 0.00000 -0.13538 35 2PZ 0.00000 0.00000 -0.00578 -0.00940 0.00000 36 3S -0.09160 0.55351 0.00000 0.00000 -1.41000 37 3PX 0.99945 0.45600 0.00000 0.00000 -0.38617 38 3PY -0.68521 0.39018 0.00000 0.00000 -0.66888 39 3PZ 0.00000 0.00000 -0.07856 -0.12762 0.00000 40 4XX 0.06954 -0.03428 0.00000 0.00000 -0.08799 41 4YY -0.05516 -0.05274 0.00000 0.00000 0.05248 42 4ZZ -0.01775 0.10749 0.00000 0.00000 0.06503 43 4XY 0.04111 0.00899 0.00000 0.00000 0.14049 44 4XZ 0.00000 0.00000 0.38336 -0.32008 0.00000 45 4YZ 0.00000 0.00000 -0.30805 0.04392 0.00000 46 8 B 1S 0.02413 0.01981 0.00000 0.00000 -0.01646 47 2S 0.37460 0.30754 0.00000 0.00000 -0.25714 48 2PX 0.20854 -0.08442 0.00000 0.00000 -0.07816 49 2PY -0.07167 -0.20639 0.00000 0.00000 0.13538 50 2PZ 0.00000 0.00000 -0.00525 0.00970 0.00000 51 3S -0.43355 -0.35608 0.00000 0.00000 -1.41000 52 3PX 0.45139 -1.00164 0.00000 0.00000 -0.38618 53 3PY 0.77242 -0.15789 0.00000 0.00000 0.66887 54 3PZ 0.00000 0.00000 -0.07124 0.13185 0.00000 55 4XX 0.07493 -0.02004 0.00000 0.00000 -0.08801 56 4YY -0.00675 0.07600 0.00000 0.00000 0.05249 57 4ZZ -0.08421 -0.06912 0.00000 0.00000 0.06503 58 4XY -0.02500 0.03383 0.00000 0.00000 -0.14048 59 4XZ 0.00000 0.00000 0.40077 0.29800 0.00000 60 4YZ 0.00000 0.00000 0.31003 0.02651 0.00000 61 9 B 1S -0.02922 0.01099 0.00000 0.00000 -0.01646 62 2S -0.45364 0.17065 0.00000 0.00000 -0.25714 63 2PX 0.20141 -0.07579 0.00000 0.00000 0.15632 64 2PY -0.08030 -0.21353 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.01103 -0.00030 0.00000 66 3S 0.52515 -0.19743 0.00000 0.00000 -1.41000 67 3PX -0.53693 0.20182 0.00000 0.00000 0.77235 68 3PY -0.43103 -1.14621 0.00000 0.00000 0.00001 69 3PZ 0.00000 0.00000 0.14980 -0.00423 0.00000 70 4XX -0.03926 0.01477 0.00000 0.00000 0.12273 71 4YY -0.04329 0.01629 0.00000 0.00000 -0.15824 72 4ZZ 0.10196 -0.03837 0.00000 0.00000 0.06503 73 4XY 0.02956 0.07866 0.00000 0.00000 -0.00001 74 4XZ 0.00000 0.00000 -0.14321 0.00404 0.00000 75 4YZ 0.00000 0.00000 0.01606 0.57049 0.00000 76 10 N 1S -0.06463 0.02430 0.00000 0.00000 -0.07084 77 2S -0.90121 0.33886 0.00000 0.00000 -1.03985 78 2PX 0.31544 -0.11868 0.00000 0.00000 0.02302 79 2PY -0.01251 -0.03318 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.07505 -0.00212 0.00000 81 3S 3.21078 -1.20733 0.00000 0.00000 3.49558 82 3PX -1.06065 0.39913 0.00000 0.00000 0.32622 83 3PY -0.16023 -0.42609 0.00000 0.00000 -0.00001 84 3PZ 0.00000 0.00000 0.20382 -0.00574 0.00000 85 4XX -0.30867 0.11608 0.00000 0.00000 -0.15116 86 4YY -0.11894 0.04471 0.00000 0.00000 -0.24127 87 4ZZ -0.02353 0.00884 0.00000 0.00000 -0.05770 88 4XY 0.02797 0.07436 0.00000 0.00000 0.00001 89 4XZ 0.00000 0.00000 -0.33973 0.00957 0.00000 90 4YZ 0.00000 0.00000 -0.00542 -0.19254 0.00000 91 11 N 1S 0.01127 -0.06812 0.00000 0.00000 -0.07084 92 2S 0.15714 -0.94990 0.00000 0.00000 -1.03985 93 2PX 0.05777 -0.16128 0.00000 0.00000 -0.01151 94 2PY 0.03008 -0.29085 0.00000 0.00000 -0.01993 95 2PZ 0.00000 0.00000 -0.03936 -0.06394 0.00000 96 3S -0.55981 3.38428 0.00000 0.00000 3.49558 97 3PX 0.29661 0.62339 0.00000 0.00000 -0.16312 98 3PY -0.38449 0.93117 0.00000 0.00000 -0.28251 99 3PZ 0.00000 0.00000 -0.10688 -0.17365 0.00000 100 4XX 0.08780 -0.16564 0.00000 0.00000 -0.21875 101 4YY -0.01324 -0.28507 0.00000 0.00000 -0.17368 102 4ZZ 0.00411 -0.02480 0.00000 0.00000 -0.05770 103 4XY 0.05572 -0.09352 0.00000 0.00000 0.04505 104 4XZ 0.00000 0.00000 -0.23113 -0.05728 0.00000 105 4YZ 0.00000 0.00000 -0.07226 -0.30113 0.00000 106 12 N 1S 0.05336 0.04382 0.00000 0.00000 -0.07084 107 2S 0.74407 0.61104 0.00000 0.00000 -1.03985 108 2PX 0.14972 0.08317 0.00000 0.00000 -0.01151 109 2PY -0.21436 -0.19890 0.00000 0.00000 0.01994 110 2PZ 0.00000 0.00000 -0.03569 0.06606 0.00000 111 3S -2.65097 -2.17695 0.00000 0.00000 3.49558 112 3PX -0.18780 -0.66417 0.00000 0.00000 -0.16310 113 3PY 0.90307 0.44676 0.00000 0.00000 0.28252 114 3PZ 0.00000 0.00000 -0.09694 0.17939 0.00000 115 4XX 0.17517 0.06675 0.00000 0.00000 -0.21874 116 4YY 0.17788 0.22317 0.00000 0.00000 -0.17370 117 4ZZ 0.01942 0.01595 0.00000 0.00000 -0.05770 118 4XY -0.10354 -0.03361 0.00000 0.00000 -0.04506 119 4XZ 0.00000 0.00000 -0.22754 0.07019 0.00000 120 4YZ 0.00000 0.00000 0.05520 -0.30473 0.00000 71 72 73 74 75 (E')--V (E')--V (A')--V (A')--V (E')--V Eigenvalues -- 1.42169 1.42169 1.49852 1.66268 1.74471 1 1 H 1S 0.35528 -0.02457 0.21101 0.00001 -0.15210 2 2S 0.70845 -0.04889 -0.04285 -0.00001 0.17085 3 3PX 0.07739 -0.00535 0.01861 0.00000 -0.02361 4 3PY 0.00212 0.03046 0.00000 -0.20334 -0.00137 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 H 1S -0.14485 0.29649 0.09489 0.00001 0.01954 7 2S -0.22115 0.45259 0.21216 0.00000 -0.05733 8 3PX -0.02041 -0.01654 0.00427 0.03002 -0.05200 9 3PY 0.01777 -0.00270 0.00739 -0.01733 0.01026 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 3 H 1S -0.19892 -0.29539 0.21101 0.00001 0.07533 12 2S -0.39657 -0.58909 -0.04285 -0.00001 -0.08454 13 3PX -0.00027 0.04695 -0.00930 0.17609 -0.21489 14 3PY -0.05018 -0.04719 0.01612 0.10167 -0.11057 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 H 1S 0.32919 -0.02280 0.09489 0.00001 -0.03881 17 2S 0.50253 -0.03478 0.21216 0.00000 0.11370 18 3PX 0.01178 -0.00082 -0.00853 0.00000 -0.03393 19 3PY 0.00204 0.02949 0.00000 0.03466 -0.00029 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5 H 1S -0.15636 0.31996 0.21101 0.00001 0.07677 22 2S -0.31189 0.63798 -0.04285 -0.00001 -0.08632 23 3PX -0.00673 -0.04645 -0.00931 -0.17610 -0.21382 24 3PY 0.04322 -0.05366 -0.01612 0.10167 0.10968 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6 H 1S -0.18434 -0.27369 0.09489 0.00001 0.01927 27 2S -0.28138 -0.41781 0.21216 0.00000 -0.05637 28 3PX -0.01793 0.01920 0.00427 -0.03002 -0.05211 29 3PY -0.01797 -0.00022 -0.00739 -0.01733 -0.01066 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 7 B 1S 0.00348 -0.00712 0.03263 0.00000 0.02495 32 2S 0.07108 -0.14526 0.08792 -0.00001 0.02117 33 2PX 0.11505 0.23141 0.00893 -0.06086 0.07405 34 2PY -0.22596 0.19296 0.01547 0.03514 -0.08818 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.79787 1.63245 -0.41950 0.00004 -0.50766 37 3PX -0.18479 1.10836 -0.06071 -0.04787 0.16036 38 3PY -0.98542 1.59439 -0.10513 0.02765 -0.39621 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.11176 0.20893 -0.25319 0.34243 0.23275 41 4YY -0.15733 -0.11564 -0.23512 -0.34243 -0.48670 42 4ZZ 0.00855 -0.01762 0.57088 0.00000 0.28197 43 4XY 0.19123 -0.09960 0.01807 0.22827 0.30683 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 8 B 1S 0.00443 0.00657 0.03263 0.00000 0.02450 47 2S 0.09026 0.13419 0.08792 -0.00001 0.02072 48 2PX 0.08209 -0.24499 0.00893 0.06086 0.07491 49 2PY 0.25044 0.16000 -0.01547 0.03514 0.08797 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -1.01481 -1.50720 -0.41950 0.00004 -0.49872 52 3PX -0.33535 -1.07235 -0.06069 0.04788 0.16449 53 3PY 1.19529 1.44383 0.10514 0.02764 0.39288 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.08192 -0.22230 -0.25319 -0.34242 0.23759 56 4YY -0.13993 0.13619 -0.23512 0.34241 -0.48706 57 4ZZ 0.01099 0.01622 0.57088 0.00000 0.27695 58 4XY -0.20314 -0.07233 -0.01807 0.22829 -0.30749 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 9 B 1S -0.00790 0.00055 0.03263 0.00000 -0.04945 62 2S -0.16134 0.01107 0.08792 -0.00001 -0.04189 63 2PX -0.31401 0.02175 -0.01786 0.00000 -0.07807 64 2PY -0.01630 -0.23610 0.00000 -0.07028 0.00064 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 1.81268 -0.12525 -0.41950 0.00004 1.00638 67 3PX -2.14862 0.14840 0.12140 0.00000 -0.52094 68 3PY -0.02546 -0.36944 -0.00001 -0.05528 0.00191 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.12125 0.00838 -0.22609 -0.00001 0.15200 71 4YY 0.22483 -0.01557 -0.26222 0.00001 0.35142 72 4ZZ -0.01954 0.00141 0.57088 0.00000 -0.55892 73 4XY 0.01767 0.25556 0.00000 -0.45656 -0.00293 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 N 1S -0.05293 0.00365 -0.00172 0.00000 -0.03445 77 2S -0.91130 0.06293 0.22246 0.00001 0.39819 78 2PX -0.39482 0.02731 0.08362 0.00000 0.35842 79 2PY 0.01761 0.25424 0.00000 -0.46376 0.00008 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 2.93490 -0.20264 -0.02555 -0.00005 0.64409 82 3PX 2.10195 -0.14539 0.23353 0.00001 -0.03745 83 3PY -0.00400 -0.05819 0.00001 0.59542 -0.00173 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX -0.06740 0.00464 -0.05885 0.00000 -0.02532 86 4YY -0.29933 0.02070 -0.02748 0.00001 0.01102 87 4ZZ 0.03682 -0.00257 0.25509 0.00000 0.19437 88 4XY 0.00247 0.03594 0.00000 0.11520 -0.00045 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 11 N 1S 0.02330 -0.04767 -0.00172 0.00000 0.01738 92 2S 0.40115 -0.82068 0.22246 0.00001 -0.20081 93 2PX -0.28518 0.08091 -0.04181 -0.40163 0.10687 94 2PY -0.03599 0.36388 -0.07242 0.23188 0.14702 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S -1.29196 2.64302 -0.02555 -0.00005 -0.32491 97 3PX 0.50791 -0.92433 -0.11676 0.51564 -0.26984 98 3PY 0.77493 -1.65223 -0.20225 -0.29771 0.13404 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX 0.13050 -0.20548 -0.03532 -0.08640 0.05806 101 4YY 0.03092 -0.12479 -0.05100 0.08640 -0.05083 102 4ZZ -0.01619 0.03317 0.25509 0.00000 -0.09803 103 4XY -0.03484 0.11236 -0.01568 -0.05761 0.04854 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 N 1S 0.02963 0.04401 -0.00172 0.00000 0.01708 107 2S 0.51015 0.75775 0.22246 0.00001 -0.19738 108 2PX -0.29359 -0.04084 -0.04181 0.40163 0.10538 109 2PY 0.08576 0.35547 0.07242 0.23188 -0.14430 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S -1.64294 -2.44037 -0.02555 -0.00005 -0.31919 112 3PX 0.63035 0.84562 -0.11677 -0.51565 -0.27122 113 3PY -0.99502 -1.52979 0.20224 -0.29770 -0.13511 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX 0.15754 0.18558 -0.03532 0.08641 0.05841 116 4YY 0.04777 0.11934 -0.05101 -0.08640 -0.05134 117 4ZZ -0.02063 -0.03060 0.25509 0.00000 -0.09634 118 4XY 0.04999 0.10647 0.01568 -0.05760 -0.04857 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 (E')--V (E')--V (E')--V (E")--V (E")--V Eigenvalues -- 1.74471 1.80265 1.80265 1.84795 1.84795 1 1 H 1S 0.00083 0.38917 0.00524 0.00000 0.00000 2 2S -0.00103 -1.39169 -0.01882 0.00000 0.00000 3 3PX 0.00013 0.07729 0.00104 0.00000 0.00000 4 3PY -0.27793 0.00244 -0.17691 0.00000 0.00000 5 3PZ 0.00000 0.00000 0.00000 -0.18295 0.00091 6 2 H 1S 0.03353 0.10990 0.19641 0.00000 0.00000 7 2S -0.09819 -0.05319 -0.09515 0.00000 0.00000 8 3PX 0.01072 0.02445 -0.01248 0.00000 0.00000 9 3PY -0.04003 -0.01293 0.00930 0.00000 0.00000 10 3PZ 0.00000 0.00000 0.00000 0.16262 0.27844 11 3 H 1S -0.13213 -0.19913 0.33441 0.00000 0.00000 12 2S 0.14848 0.71214 -1.19583 0.00000 0.00000 13 3PX -0.10906 -0.11186 -0.11164 0.00000 0.00000 14 3PY -0.08666 -0.11025 0.01223 0.00000 0.00000 15 3PZ 0.00000 0.00000 0.00000 0.09069 -0.15889 16 4 H 1S 0.00016 -0.22505 -0.00303 0.00000 0.00000 17 2S -0.00055 0.10900 0.00151 0.00000 0.00000 18 3PX 0.00017 0.00208 0.00002 0.00000 0.00000 19 3PY -0.05810 -0.00043 0.03166 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 -0.32245 0.00161 21 5 H 1S 0.13130 -0.19005 -0.33965 0.00000 0.00000 22 2S -0.14745 0.67955 1.21465 0.00000 0.00000 23 3PX 0.11119 -0.11487 0.10851 0.00000 0.00000 24 3PY -0.08773 0.10990 0.01525 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.09226 0.15798 26 6 H 1S -0.03369 0.11515 -0.19338 0.00000 0.00000 27 2S 0.09874 -0.05581 0.09364 0.00000 0.00000 28 3PX -0.01020 0.02409 0.01313 0.00000 0.00000 29 3PY -0.03992 0.01269 0.00966 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.15983 -0.28005 31 7 B 1S 0.04270 -0.04366 -0.07804 0.00000 0.00000 32 2S 0.03615 -0.31175 -0.55733 0.00000 0.00000 33 2PX -0.08846 -0.07746 -0.11075 0.00000 0.00000 34 2PY -0.02679 -0.10692 -0.20716 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 -0.07009 -0.12003 36 3S -0.86897 0.85164 1.52229 0.00000 0.00000 37 3PX -0.39526 0.96535 0.91010 0.00000 0.00000 38 3PY -0.29109 0.86951 2.02505 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 -0.14689 -0.25149 40 4XX -0.48514 0.38314 0.04846 0.00000 0.00000 41 4YY 0.05045 -0.09768 0.46175 0.00000 0.00000 42 4ZZ 0.48259 -0.35272 -0.63046 0.00000 0.00000 43 4XY -0.06370 0.24240 0.00898 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.28571 -0.36580 45 4YZ 0.00000 0.00000 0.00000 -0.36503 -0.13138 46 8 B 1S -0.04296 -0.04576 0.07683 0.00000 0.00000 47 2S -0.03640 -0.32679 0.54865 0.00000 0.00000 48 2PX 0.08769 -0.08048 0.10867 0.00000 0.00000 49 2PY -0.02765 0.11249 -0.20414 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 -0.06891 0.12072 51 3S 0.87413 0.89252 -1.49869 0.00000 0.00000 52 3PX 0.39382 0.98953 -0.88347 0.00000 0.00000 53 3PY -0.29522 -0.92406 2.00087 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 -0.14435 0.25295 55 4XX 0.48285 0.38421 -0.03791 0.00000 0.00000 56 4YY -0.04558 -0.08508 -0.46441 0.00000 0.00000 57 4ZZ -0.48549 -0.36964 0.62070 0.00000 0.00000 58 4XY -0.06070 -0.24246 0.00233 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.28935 0.36293 60 4YZ 0.00000 0.00000 0.00000 0.36370 -0.13502 61 9 B 1S 0.00026 0.08942 0.00121 0.00000 0.00000 62 2S 0.00025 0.63854 0.00868 0.00000 0.00000 63 2PX 0.00035 -0.26899 -0.00366 0.00000 0.00000 64 2PY 0.12533 0.00017 -0.01563 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.13900 -0.00068 66 3S -0.00516 -1.74416 -0.02360 0.00000 0.00000 67 3PX 0.00286 2.53072 0.03425 0.00000 0.00000 68 3PY 0.39022 -0.00634 0.45968 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.29124 -0.00147 70 4XX -0.00083 -0.41840 -0.00564 0.00000 0.00000 71 4YY -0.00176 -0.16618 -0.00226 0.00000 0.00000 72 4ZZ 0.00290 0.72236 0.00977 0.00000 0.00000 73 4XY -0.59421 0.00573 -0.41424 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 -0.34357 0.00171 75 4YZ 0.00000 0.00000 0.00000 0.00248 0.49789 76 10 N 1S 0.00017 0.00059 0.00000 0.00000 0.00000 77 2S -0.00198 0.34534 0.00473 0.00000 0.00000 78 2PX -0.00179 0.12656 0.00177 0.00000 0.00000 79 2PY 0.02203 -0.00465 0.33978 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 -0.02552 0.00013 81 3S -0.00330 -0.99644 -0.01337 0.00000 0.00000 82 3PX 0.00014 -0.60742 -0.00820 0.00000 0.00000 83 3PY -0.34823 -0.00062 0.04730 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.57479 -0.00287 85 4XX 0.00016 0.16525 0.00221 0.00000 0.00000 86 4YY -0.00006 0.07305 0.00102 0.00000 0.00000 87 4ZZ -0.00098 -0.13024 -0.00176 0.00000 0.00000 88 4XY -0.09114 0.00085 -0.06137 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.51030 -0.00254 90 4YZ 0.00000 0.00000 0.00000 -0.00092 -0.18587 91 11 N 1S 0.02975 -0.00029 -0.00051 0.00000 0.00000 92 2S -0.34385 -0.16857 -0.30144 0.00000 0.00000 93 2PX 0.14515 0.28773 -0.08840 0.00000 0.00000 94 2PY 0.27358 -0.09482 0.17862 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.01287 0.02204 96 3S -0.55615 0.48665 0.86963 0.00000 0.00000 97 3PX 0.13590 -0.11256 -0.28509 0.00000 0.00000 98 3PY -0.11583 -0.27751 -0.44756 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 -0.28987 -0.49635 100 4XX -0.03614 -0.00673 -0.10634 0.00000 0.00000 101 4YY 0.04848 -0.10962 -0.10165 0.00000 0.00000 102 4ZZ -0.16784 0.06359 0.11367 0.00000 0.00000 103 4XY -0.00730 0.00425 -0.05520 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 -0.01032 0.30151 105 4YZ 0.00000 0.00000 0.00000 0.30312 0.33476 106 12 N 1S -0.02993 -0.00029 0.00051 0.00000 0.00000 107 2S 0.34583 -0.17677 0.29671 0.00000 0.00000 108 2PX -0.14617 0.28523 0.09626 0.00000 0.00000 109 2PY 0.27506 0.08984 0.18112 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.01265 -0.02216 111 3S 0.55945 0.50980 -0.85626 0.00000 0.00000 112 3PX -0.13324 -0.12019 0.28192 0.00000 0.00000 113 3PY -0.11445 0.28950 -0.43992 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 -0.28491 0.49921 115 4XX 0.03557 -0.00965 0.10613 0.00000 0.00000 116 4YY -0.04800 -0.11230 0.09862 0.00000 0.00000 117 4ZZ 0.16882 0.06665 -0.11191 0.00000 0.00000 118 4XY -0.00680 -0.00279 -0.05533 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 -0.01333 -0.30139 120 4YZ 0.00000 0.00000 0.00000 -0.29977 0.33776 81 82 83 84 85 (A")--V (E')--V (E')--V (A')--V (E")--V Eigenvalues -- 1.91398 1.93278 1.93278 1.98909 2.14871 1 1 H 1S 0.00000 -0.38607 0.00324 0.28811 0.00000 2 2S 0.00000 0.97641 -0.00825 -0.93526 0.00000 3 3PX 0.00000 -0.10577 0.00088 0.10966 0.00000 4 3PY 0.00000 -0.00119 -0.14287 0.00001 0.00000 5 3PZ 0.21254 0.00000 0.00000 0.00000 0.00425 6 2 H 1S 0.00000 -0.30040 -0.51042 0.44706 0.00000 7 2S 0.00000 -0.17924 -0.30457 0.20918 0.00000 8 3PX 0.00000 0.09609 -0.10853 0.04643 0.00000 9 3PY 0.00000 -0.10796 -0.02651 0.08044 0.00000 10 3PZ -0.28551 0.00000 0.00000 0.00000 -0.01263 11 3 H 1S 0.00000 0.19023 -0.33597 0.28811 0.00000 12 2S 0.00000 -0.48106 0.84973 -0.93526 0.00000 13 3PX 0.00000 -0.13372 -0.01496 -0.05484 0.00000 14 3PY 0.00000 -0.01702 -0.11491 0.09496 0.00000 15 3PZ 0.21254 0.00000 0.00000 0.00000 0.10470 16 4 H 1S 0.00000 0.59224 -0.00495 0.44706 0.00000 17 2S 0.00000 0.35339 -0.00294 0.20918 0.00000 18 3PX 0.00000 -0.08960 0.00075 -0.09287 0.00000 19 3PY 0.00000 0.00132 0.15918 -0.00001 0.00000 20 3PZ -0.28551 0.00000 0.00000 0.00000 0.00049 21 5 H 1S 0.00000 0.19584 0.33273 0.28811 0.00000 22 2S 0.00000 -0.49535 -0.84147 -0.93526 0.00000 23 3PX 0.00000 -0.13346 0.01718 -0.05482 0.00000 24 3PY 0.00000 0.01511 -0.11517 -0.09497 0.00000 25 3PZ 0.21254 0.00000 0.00000 0.00000 -0.10895 26 6 H 1S 0.00000 -0.29183 0.51537 0.44706 0.00000 27 2S 0.00000 -0.17415 0.30752 0.20918 0.00000 28 3PX 0.00000 0.09788 0.10693 0.04644 0.00000 29 3PY 0.00000 0.10750 -0.02830 -0.08043 0.00000 30 3PZ -0.28551 0.00000 0.00000 0.00000 0.01214 31 7 B 1S 0.00000 -0.01325 -0.02252 -0.02989 0.00000 32 2S 0.00000 -0.02428 -0.04141 -0.88992 0.00000 33 2PX 0.00000 0.25498 -0.11667 -0.15641 0.00000 34 2PY 0.00000 -0.11348 0.12462 -0.27089 0.00000 35 2PZ -0.17261 0.00000 0.00000 0.00000 0.18522 36 3S 0.00000 -0.04560 -0.07710 -0.11303 0.00000 37 3PX 0.00000 -0.33015 -0.50640 -0.60465 0.00000 38 3PY 0.00000 -0.51699 -0.90943 -1.04725 0.00000 39 3PZ -0.32633 0.00000 0.00000 0.00000 0.03933 40 4XX 0.00000 0.36674 0.26408 0.23124 0.00000 41 4YY 0.00000 -0.26588 -0.09258 -0.16056 0.00000 42 4ZZ 0.00000 -0.10873 -0.18485 0.08898 0.00000 43 4XY 0.00000 -0.21397 -0.60301 -0.39183 0.00000 44 4XZ -0.16113 0.00000 0.00000 0.00000 -0.15521 45 4YZ -0.27909 0.00000 0.00000 0.00000 0.24006 46 8 B 1S 0.00000 -0.01288 0.02273 -0.02989 0.00000 47 2S 0.00000 -0.02372 0.04174 -0.88992 0.00000 48 2PX 0.00000 0.25687 0.11239 -0.15640 0.00000 49 2PY 0.00000 0.11557 0.12273 0.27090 0.00000 50 2PZ -0.17261 0.00000 0.00000 0.00000 -0.17800 51 3S 0.00000 -0.04397 0.07804 -0.11303 0.00000 52 3PX 0.00000 -0.32146 0.51198 -0.60462 0.00000 53 3PY 0.00000 0.50139 -0.91811 1.04727 0.00000 54 3PZ -0.32633 0.00000 0.00000 0.00000 -0.03779 55 4XX 0.00000 0.36233 -0.27011 0.23126 0.00000 56 4YY 0.00000 -0.26424 0.09701 -0.16058 0.00000 57 4ZZ 0.00000 -0.10572 0.18659 0.08898 0.00000 58 4XY 0.00000 0.20390 -0.60650 0.39181 0.00000 59 4XZ -0.16113 0.00000 0.00000 0.00000 0.18571 60 4YZ 0.27909 0.00000 0.00000 0.00000 0.25180 61 9 B 1S 0.00000 0.02612 -0.00021 -0.02989 0.00000 62 2S 0.00000 0.04800 -0.00033 -0.88992 0.00000 63 2PX 0.00000 0.05756 -0.00050 0.31281 0.00000 64 2PY 0.00000 0.00269 0.32204 -0.00001 0.00000 65 2PZ -0.17261 0.00000 0.00000 0.00000 -0.00722 66 3S 0.00000 0.08956 -0.00094 -0.11303 0.00000 67 3PX 0.00000 -1.20775 0.01031 1.20927 0.00000 68 3PY 0.00000 -0.00028 -0.03182 -0.00002 0.00000 69 3PZ -0.32633 0.00000 0.00000 0.00000 -0.00154 70 4XX 0.00000 0.52872 -0.00443 -0.35648 0.00000 71 4YY 0.00000 -0.72768 0.00603 0.42716 0.00000 72 4ZZ 0.00000 0.21445 -0.00174 0.08898 0.00000 73 4XY 0.00000 -0.00201 -0.24287 0.00001 0.00000 74 4XZ 0.32227 0.00000 0.00000 0.00000 0.00508 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.54118 76 10 N 1S 0.00000 -0.00276 0.00002 -0.01373 0.00000 77 2S 0.00000 -0.27277 0.00230 -0.46637 0.00000 78 2PX 0.00000 -0.21812 0.00182 -0.16812 0.00000 79 2PY 0.00000 0.00295 0.35601 0.00001 0.00000 80 2PZ -0.07369 0.00000 0.00000 0.00000 0.00154 81 3S 0.00000 0.60971 -0.00521 1.46761 0.00000 82 3PX 0.00000 1.54793 -0.01295 1.50361 0.00000 83 3PY 0.00000 0.00106 0.12948 0.00001 0.00000 84 3PZ 0.55938 0.00000 0.00000 0.00000 0.00401 85 4XX 0.00000 -0.20264 0.00170 -0.15504 0.00000 86 4YY 0.00000 0.03573 -0.00029 0.11644 0.00000 87 4ZZ 0.00000 0.14300 -0.00121 -0.01025 0.00000 88 4XY 0.00000 0.00025 0.03081 0.00000 0.00000 89 4XZ 0.35213 0.00000 0.00000 0.00000 0.00417 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.82859 91 11 N 1S 0.00000 0.00140 0.00238 -0.01373 0.00000 92 2S 0.00000 0.13838 0.23508 -0.46637 0.00000 93 2PX 0.00000 0.21041 -0.25036 0.08407 0.00000 94 2PY 0.00000 -0.24924 -0.07252 0.14559 0.00000 95 2PZ -0.07369 0.00000 0.00000 0.00000 -0.03957 96 3S 0.00000 -0.30936 -0.52542 1.46761 0.00000 97 3PX 0.00000 0.48924 0.61017 -0.75180 0.00000 98 3PY 0.00000 0.62419 1.18817 -1.30217 0.00000 99 3PZ 0.55938 0.00000 0.00000 0.00000 -0.10298 100 4XX 0.00000 -0.00781 0.03228 0.04856 0.00000 101 4YY 0.00000 0.09249 0.11156 -0.08717 0.00000 102 4ZZ 0.00000 -0.07255 -0.12324 -0.01025 0.00000 103 4XY 0.00000 0.04717 0.11054 -0.13574 0.00000 104 4XZ -0.17606 0.00000 0.00000 0.00000 -0.28393 105 4YZ -0.30495 0.00000 0.00000 0.00000 0.28738 106 12 N 1S 0.00000 0.00136 -0.00240 -0.01373 0.00000 107 2S 0.00000 0.13439 -0.23738 -0.46637 0.00000 108 2PX 0.00000 0.21454 0.24685 0.08405 0.00000 109 2PY 0.00000 0.24798 -0.07665 -0.14560 0.00000 110 2PZ -0.07369 0.00000 0.00000 0.00000 0.03802 111 3S 0.00000 -0.30034 0.53063 1.46761 0.00000 112 3PX 0.00000 0.47894 -0.61824 -0.75182 0.00000 113 3PY 0.00000 -0.60423 1.19847 1.30216 0.00000 114 3PZ 0.55938 0.00000 0.00000 0.00000 0.09897 115 4XX 0.00000 -0.00836 -0.03216 0.04857 0.00000 116 4YY 0.00000 0.09059 -0.11309 -0.08718 0.00000 117 4ZZ 0.00000 -0.07045 0.12445 -0.01025 0.00000 118 4XY 0.00000 -0.04533 0.11131 0.13574 0.00000 119 4XZ -0.17606 0.00000 0.00000 0.00000 0.32882 120 4YZ 0.30495 0.00000 0.00000 0.00000 0.30849 86 87 88 89 90 (E")--V (A')--V (A")--V (E')--V (E')--V Eigenvalues -- 2.14871 2.29922 2.32516 2.33070 2.33070 1 1 H 1S 0.00000 0.00000 0.00000 -0.15803 0.00170 2 2S 0.00000 0.00002 0.00000 0.34206 -0.00368 3 3PX 0.00000 0.00000 0.00000 -0.19213 0.00206 4 3PY 0.00000 0.06985 0.00000 -0.00117 -0.11020 5 3PZ 0.12335 0.00000 0.51128 0.00000 0.00000 6 2 H 1S 0.00000 -0.00002 0.00000 0.27522 0.46509 7 2S 0.00000 0.00000 0.00000 -0.16383 -0.27682 8 3PX 0.00000 -0.42246 0.00000 0.34770 -0.05321 9 3PY 0.00000 0.24390 0.00000 -0.04638 0.29158 10 3PZ -0.00673 0.00000 0.31453 0.00000 0.00000 11 3 H 1S 0.00000 0.00000 0.00000 0.07755 -0.13771 12 2S 0.00000 0.00002 0.00000 -0.16784 0.29807 13 3PX 0.00000 -0.06049 0.00000 -0.13030 0.03687 14 3PY 0.00000 -0.03492 0.00000 0.03363 -0.17203 15 3PZ -0.06536 0.00000 0.51128 0.00000 0.00000 16 4 H 1S 0.00000 -0.00002 0.00000 -0.54039 0.00580 17 2S 0.00000 0.00000 0.00000 0.32165 -0.00347 18 3PX 0.00000 0.00001 0.00000 0.26248 -0.00282 19 3PY 0.00000 -0.48781 0.00000 0.00401 0.37679 20 3PZ 0.01430 0.00000 0.31453 0.00000 0.00000 21 5 H 1S 0.00000 0.00000 0.00000 0.08049 0.13601 22 2S 0.00000 0.00002 0.00000 -0.17422 -0.29439 23 3PX 0.00000 0.06049 0.00000 -0.13107 -0.03408 24 3PY 0.00000 -0.03493 0.00000 -0.03732 -0.17126 25 3PZ -0.05800 0.00000 0.51128 0.00000 0.00000 26 6 H 1S 0.00000 -0.00002 0.00000 0.26517 -0.47089 27 2S 0.00000 0.00000 0.00000 -0.15782 0.28029 28 3PX 0.00000 0.42245 0.00000 0.34873 0.04579 29 3PY 0.00000 0.24391 0.00000 0.05262 0.29054 30 3PZ -0.00758 0.00000 0.31453 0.00000 0.00000 31 7 B 1S 0.00000 0.00000 0.00000 0.02123 0.03588 32 2S 0.00000 0.00000 0.00000 -0.16308 -0.27564 33 2PX 0.00000 -0.66255 0.00000 -0.06820 -0.07471 34 2PY 0.00000 0.38251 0.00000 -0.07704 -0.15360 35 2PZ 0.09860 0.00000 -0.03434 0.00000 0.00000 36 3S 0.00000 -0.00001 0.00000 -0.44546 -0.75288 37 3PX 0.00000 -0.75647 0.00000 0.21952 -0.45704 38 3PY 0.00000 0.43678 0.00000 -0.45782 -0.29562 39 3PZ 0.02093 0.00000 0.00208 0.00000 0.00000 40 4XX 0.00000 -0.19223 0.00000 0.12440 0.07384 41 4YY 0.00000 0.19222 0.00000 -0.07016 0.01784 42 4ZZ 0.00000 0.00001 0.00000 0.16726 0.28268 43 4XY 0.00000 -0.12814 0.00000 -0.03519 -0.15038 44 4XZ 0.44863 0.00000 0.13301 0.00000 0.00000 45 4YZ -0.17893 0.00000 0.23038 0.00000 0.00000 46 8 B 1S 0.00000 0.00000 0.00000 0.02045 -0.03632 47 2S 0.00000 0.00000 0.00000 -0.15717 0.27905 48 2PX 0.00000 0.66254 0.00000 -0.06654 0.07609 49 2PY 0.00000 0.38253 0.00000 0.07376 -0.15526 50 2PZ 0.11111 0.00000 -0.03434 0.00000 0.00000 51 3S 0.00000 -0.00001 0.00000 -0.42929 0.76222 52 3PX 0.00000 0.75649 0.00000 0.22931 0.45217 53 3PY 0.00000 0.43673 0.00000 0.45139 -0.30542 54 3PZ 0.02359 0.00000 0.00208 0.00000 0.00000 55 4XX 0.00000 0.19221 0.00000 0.12281 -0.07653 56 4YY 0.00000 -0.19223 0.00000 -0.07054 -0.01628 57 4ZZ 0.00000 0.00001 0.00000 0.16117 -0.28619 58 4XY 0.00000 -0.12815 0.00000 0.03193 -0.15108 59 4XZ 0.43689 0.00000 0.13301 0.00000 0.00000 60 4YZ 0.16199 0.00000 -0.23038 0.00000 0.00000 61 9 B 1S 0.00000 0.00000 0.00000 -0.04168 0.00045 62 2S 0.00000 0.00000 0.00000 0.32025 -0.00341 63 2PX 0.00000 0.00001 0.00000 -0.19796 0.00212 64 2PY 0.00000 -0.76505 0.00000 -0.00021 -0.02383 65 2PZ -0.20970 0.00000 -0.03434 0.00000 0.00000 66 3S 0.00000 -0.00001 0.00000 0.87475 -0.00934 67 3PX 0.00000 -0.00003 0.00000 -0.56299 0.00604 68 3PY 0.00000 -0.87351 0.00000 0.00527 0.48688 69 3PZ -0.04452 0.00000 0.00208 0.00000 0.00000 70 4XX 0.00000 0.00000 0.00000 0.09406 -0.00102 71 4YY 0.00000 -0.00001 0.00000 -0.20057 0.00215 72 4ZZ 0.00000 0.00001 0.00000 -0.32844 0.00352 73 4XY 0.00000 0.25630 0.00000 -0.00103 -0.09261 74 4XZ 0.14751 0.00000 -0.26602 0.00000 0.00000 75 4YZ -0.01864 0.00000 0.00000 0.00000 0.00000 76 10 N 1S 0.00000 0.00000 0.00000 -0.02597 0.00028 77 2S 0.00000 0.00001 0.00000 -0.55402 0.00596 78 2PX 0.00000 0.00001 0.00000 0.06645 -0.00072 79 2PY 0.00000 -0.00978 0.00000 0.00010 0.00924 80 2PZ 0.04480 0.00000 -0.03621 0.00000 0.00000 81 3S 0.00000 0.00000 0.00000 1.59321 -0.01718 82 3PX 0.00000 -0.00003 0.00000 0.14879 -0.00163 83 3PY 0.00000 1.61220 0.00000 -0.00343 -0.32678 84 3PZ 0.11660 0.00000 -0.11268 0.00000 0.00000 85 4XX 0.00000 0.00001 0.00000 0.58057 -0.00623 86 4YY 0.00000 0.00000 0.00000 -0.26597 0.00283 87 4ZZ 0.00000 -0.00003 0.00000 -0.40026 0.00433 88 4XY 0.00000 0.34402 0.00000 -0.00007 -0.00828 89 4XZ 0.12104 0.00000 0.09013 0.00000 0.00000 90 4YZ -0.02854 0.00000 0.00000 0.00000 0.00000 91 11 N 1S 0.00000 0.00000 0.00000 0.01323 0.02235 92 2S 0.00000 0.00001 0.00000 0.28217 0.47682 93 2PX 0.00000 -0.00848 0.00000 0.02380 0.02452 94 2PY 0.00000 0.00488 0.00000 0.02534 0.05188 95 2PZ -0.02106 0.00000 -0.03621 0.00000 0.00000 96 3S 0.00000 0.00000 0.00000 -0.81148 -1.37117 97 3PX 0.00000 1.39622 0.00000 -0.20569 0.20809 98 3PY 0.00000 -0.80608 0.00000 0.20629 0.02771 99 3PZ -0.05482 0.00000 -0.11268 0.00000 0.00000 100 4XX 0.00000 -0.25801 0.00000 0.03301 0.04362 101 4YY 0.00000 0.25802 0.00000 -0.19326 -0.31437 102 4ZZ 0.00000 -0.00003 0.00000 0.20388 0.34448 103 4XY 0.00000 -0.17201 0.00000 -0.21199 -0.36640 104 4XZ 0.66226 0.00000 -0.04506 0.00000 0.00000 105 4YZ -0.31664 0.00000 -0.07806 0.00000 0.00000 106 12 N 1S 0.00000 0.00000 0.00000 0.01274 -0.02263 107 2S 0.00000 0.00001 0.00000 0.27185 -0.48278 108 2PX 0.00000 0.00847 0.00000 0.02327 -0.02503 109 2PY 0.00000 0.00490 0.00000 -0.02421 0.05241 110 2PZ -0.02374 0.00000 -0.03621 0.00000 0.00000 111 3S 0.00000 0.00000 0.00000 -0.78173 1.38835 112 3PX 0.00000 -1.39620 0.00000 -0.21008 -0.20376 113 3PY 0.00000 -0.80612 0.00000 -0.20556 0.03209 114 3PZ -0.06177 0.00000 -0.11268 0.00000 0.00000 115 4XX 0.00000 0.25802 0.00000 0.03208 -0.04428 116 4YY 0.00000 -0.25801 0.00000 -0.18644 0.31844 117 4ZZ 0.00000 -0.00003 0.00000 0.19638 -0.34880 118 4XY 0.00000 -0.17201 0.00000 0.20411 -0.37087 119 4XZ 0.64115 0.00000 -0.04507 0.00000 0.00000 120 4YZ 0.29611 0.00000 0.07806 0.00000 0.00000 91 92 93 94 95 (E")--V (E")--V (A')--V (E')--V (E')--V Eigenvalues -- 2.34731 2.34731 2.35657 2.37693 2.37693 1 1 H 1S 0.00000 0.00000 0.10179 0.00241 0.00024 2 2S 0.00000 0.00000 -0.09666 0.39463 0.03808 3 3PX 0.00000 0.00000 0.20082 -0.09122 -0.00880 4 3PY 0.00000 0.00000 0.00000 0.00334 -0.03470 5 3PZ -0.04779 0.77551 0.00000 0.00000 0.00000 6 2 H 1S 0.00000 0.00000 -0.28137 0.08324 0.18271 7 2S 0.00000 0.00000 0.09312 -0.14545 -0.31935 8 3PX 0.00000 0.00000 -0.10520 -0.40457 0.20089 9 3PY 0.00000 0.00000 -0.18226 0.24811 -0.08412 10 3PZ -0.28107 0.13997 0.00000 0.00000 0.00000 11 3 H 1S 0.00000 0.00000 0.10179 -0.00141 0.00197 12 2S 0.00000 0.00000 -0.09666 -0.23029 0.32272 13 3PX 0.00000 0.00000 -0.10041 -0.05119 0.01977 14 3PY 0.00000 0.00000 0.17392 0.03191 -0.07472 15 3PZ -0.64771 -0.42914 0.00000 0.00000 0.00000 16 4 H 1S 0.00000 0.00000 -0.28137 -0.19985 -0.01927 17 2S 0.00000 0.00000 0.09312 0.34929 0.03371 18 3PX 0.00000 0.00000 0.21044 0.03019 0.00290 19 3PY 0.00000 0.00000 0.00002 0.05012 -0.51888 20 3PZ 0.01931 -0.31340 0.00000 0.00000 0.00000 21 5 H 1S 0.00000 0.00000 0.10179 -0.00100 -0.00221 22 2S 0.00000 0.00000 -0.09666 -0.16434 -0.36080 23 3PX 0.00000 0.00000 -0.10041 -0.04646 -0.02918 24 3PY 0.00000 0.00000 -0.17392 -0.01704 -0.07945 25 3PZ 0.69551 -0.34636 0.00000 0.00000 0.00000 26 6 H 1S 0.00000 0.00000 -0.28137 0.11661 -0.16345 27 2S 0.00000 0.00000 0.09312 -0.20384 0.28564 28 3PX 0.00000 0.00000 -0.10524 -0.35865 -0.27462 29 3PY 0.00000 0.00000 0.18223 -0.22740 -0.13003 30 3PZ 0.26176 0.17343 0.00000 0.00000 0.00000 31 7 B 1S 0.00000 0.00000 0.02465 0.01095 0.02405 32 2S 0.00000 0.00000 -0.43931 0.35263 0.77426 33 2PX 0.00000 0.00000 -0.18483 0.76405 -0.22550 34 2PY 0.00000 0.00000 -0.32019 -0.33447 0.36438 35 2PZ -0.03801 0.01893 0.00000 0.00000 0.00000 36 3S 0.00000 0.00000 -0.57437 0.48694 1.06939 37 3PX 0.00000 0.00000 -0.06363 0.69625 -0.45408 38 3PY 0.00000 0.00000 -0.11028 -0.52135 0.00019 39 3PZ -0.05210 0.02594 0.00000 0.00000 0.00000 40 4XX 0.00000 0.00000 -0.05916 0.40887 0.00367 41 4YY 0.00000 0.00000 -0.06724 -0.36013 0.10336 42 4ZZ 0.00000 0.00000 0.37571 -0.05941 -0.13048 43 4XY 0.00000 0.00000 -0.00805 0.13034 -0.30986 44 4XZ 0.18058 -0.10574 0.00000 0.00000 0.00000 45 4YZ 0.32734 -0.15389 0.00000 0.00000 0.00000 46 8 B 1S 0.00000 0.00000 0.02465 0.01535 -0.02151 47 2S 0.00000 0.00000 -0.43931 0.49422 -0.69252 48 2PX 0.00000 0.00000 -0.18488 0.70677 0.36754 49 2PY 0.00000 0.00000 0.32016 0.25857 0.42166 50 2PZ 0.03540 0.02345 0.00000 0.00000 0.00000 51 3S 0.00000 0.00000 -0.57437 0.68265 -0.95640 52 3PX 0.00000 0.00000 -0.06369 0.59658 0.57889 53 3PY 0.00000 0.00000 0.11025 0.51163 0.09986 54 3PZ 0.04852 0.03215 0.00000 0.00000 0.00000 55 4XX 0.00000 0.00000 -0.05918 0.40201 0.07463 56 4YY 0.00000 0.00000 -0.06722 -0.33368 -0.17035 57 4ZZ 0.00000 0.00000 0.37571 -0.08329 0.11669 58 4XY 0.00000 0.00000 0.00806 -0.06866 -0.32909 59 4XZ -0.16623 -0.12711 0.00000 0.00000 0.00000 60 4YZ 0.30597 0.19292 0.00000 0.00000 0.00000 61 9 B 1S 0.00000 0.00000 0.02465 -0.02630 -0.00254 62 2S 0.00000 0.00000 -0.43931 -0.84685 -0.08174 63 2PX 0.00000 0.00000 0.36971 0.22182 0.02141 64 2PY 0.00000 0.00000 0.00003 -0.08756 0.90661 65 2PZ 0.00261 -0.04238 0.00000 0.00000 0.00000 66 3S 0.00000 0.00000 -0.57437 -1.16959 -0.11299 67 3PX 0.00000 0.00000 0.12732 -0.24817 -0.02391 68 3PY 0.00000 0.00000 0.00003 -0.09118 0.94461 69 3PZ 0.00358 -0.05809 0.00000 0.00000 0.00000 70 4XX 0.00000 0.00000 -0.07126 0.16839 0.01625 71 4YY 0.00000 0.00000 -0.05514 -0.28546 -0.02756 72 4ZZ 0.00000 0.00000 0.37571 0.14270 0.01379 73 4XY 0.00000 0.00000 -0.00001 0.04749 -0.49181 74 4XZ 0.02568 -0.41677 0.00000 0.00000 0.00000 75 4YZ 0.01631 0.00101 0.00000 0.00000 0.00000 76 10 N 1S 0.00000 0.00000 -0.05542 -0.04021 -0.00388 77 2S 0.00000 0.00000 -0.22119 -0.31935 -0.03080 78 2PX 0.00000 0.00000 0.18410 0.03708 0.00358 79 2PY 0.00000 0.00000 0.00000 -0.00422 0.04365 80 2PZ -0.00247 0.04010 0.00000 0.00000 0.00000 81 3S 0.00000 0.00000 1.26991 1.53938 0.14857 82 3PX 0.00000 0.00000 0.16169 0.47470 0.04585 83 3PY 0.00000 0.00000 -0.00006 -0.19594 2.02917 84 3PZ -0.00462 0.07499 0.00000 0.00000 0.00000 85 4XX 0.00000 0.00000 0.23056 0.17451 0.01682 86 4YY 0.00000 0.00000 0.06617 0.23038 0.02227 87 4ZZ 0.00000 0.00000 -0.57902 -0.45095 -0.04354 88 4XY 0.00000 0.00000 -0.00001 -0.05301 0.54898 89 4XZ 0.00732 -0.11881 0.00000 0.00000 0.00000 90 4YZ 0.11680 0.00720 0.00000 0.00000 0.00000 91 11 N 1S 0.00000 0.00000 -0.05542 0.01674 0.03676 92 2S 0.00000 0.00000 -0.22119 0.13300 0.29197 93 2PX 0.00000 0.00000 -0.09205 0.04228 0.00121 94 2PY 0.00000 0.00000 -0.15944 -0.00658 0.03844 95 2PZ 0.03596 -0.01791 0.00000 0.00000 0.00000 96 3S 0.00000 0.00000 1.26991 -0.64103 -1.40743 97 3PX 0.00000 0.00000 -0.08090 1.70555 -0.51469 98 3PY 0.00000 0.00000 -0.13999 -0.75648 0.79833 99 3PZ 0.06725 -0.03350 0.00000 0.00000 0.00000 100 4XX 0.00000 0.00000 0.10727 -0.46655 -0.02643 101 4YY 0.00000 0.00000 0.18945 0.29796 -0.34375 102 4ZZ 0.00000 0.00000 -0.57902 0.18777 0.41231 103 4XY 0.00000 0.00000 0.08220 -0.23936 0.13985 104 4XZ 0.00810 -0.11725 0.00000 0.00000 0.00000 105 4YZ 0.11836 0.00642 0.00000 0.00000 0.00000 106 12 N 1S 0.00000 0.00000 -0.05542 0.02347 -0.03288 107 2S 0.00000 0.00000 -0.22119 0.18635 -0.26116 108 2PX 0.00000 0.00000 -0.09205 0.04173 0.00690 109 2PY 0.00000 0.00000 0.15944 -0.00089 0.03900 110 2PZ -0.03349 -0.02219 0.00000 0.00000 0.00000 111 3S 0.00000 0.00000 1.26991 -0.89835 1.25886 112 3PX 0.00000 0.00000 -0.08079 1.57556 0.83152 113 3PY 0.00000 0.00000 0.14006 0.58973 0.92831 114 3PZ -0.06264 -0.04149 0.00000 0.00000 0.00000 115 4XX 0.00000 0.00000 0.10725 -0.46301 -0.06333 116 4YY 0.00000 0.00000 0.18947 0.22671 0.39443 117 4ZZ 0.00000 0.00000 -0.57902 0.26319 -0.36876 118 4XY 0.00000 0.00000 -0.08219 0.20813 0.18303 119 4XZ 0.00636 -0.11735 0.00000 0.00000 0.00000 120 4YZ 0.11825 0.00817 0.00000 0.00000 0.00000 96 97 98 99 100 (A')--V (A")--V (E')--V (E')--V (E")--V Eigenvalues -- 2.44112 2.47244 2.49616 2.49616 2.59836 1 1 H 1S 0.00000 0.00000 -0.07761 0.00053 0.00000 2 2S 0.00001 0.00000 0.35851 -0.00243 0.00000 3 3PX 0.00000 0.00000 -0.07510 0.00052 0.00000 4 3PY 0.52420 0.00000 -0.00395 -0.56795 0.00000 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.26529 6 2 H 1S 0.00000 0.00000 -0.15680 0.27601 0.00000 7 2S 0.00000 0.00000 -0.08518 0.14994 0.00000 8 3PX 0.20876 0.00000 -0.05105 -0.03746 0.00000 9 3PY -0.12053 0.00000 0.03788 0.00686 0.00000 10 3PZ 0.00000 0.00000 0.00000 0.00000 -0.39944 11 3 H 1S 0.00000 0.00000 0.03926 0.06695 0.00000 12 2S 0.00001 0.00000 -0.18136 -0.30926 0.00000 13 3PX -0.45397 0.00000 0.40525 -0.28128 0.00000 14 3PY -0.26210 0.00000 0.27785 -0.08760 0.00000 15 3PZ 0.00000 0.00000 0.00000 0.00000 -0.12643 16 4 H 1S 0.00000 0.00000 0.31743 -0.00222 0.00000 17 2S 0.00000 0.00000 0.17244 -0.00120 0.00000 18 3PX 0.00000 0.00000 0.01472 -0.00009 0.00000 19 3PY 0.24105 0.00000 0.00051 0.07263 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.76312 21 5 H 1S 0.00000 0.00000 0.03835 -0.06748 0.00000 22 2S 0.00001 0.00000 -0.17715 0.31169 0.00000 23 3PX 0.45397 0.00000 0.40913 0.27562 0.00000 24 3PY -0.26209 0.00000 -0.27905 -0.08373 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 -0.13886 26 6 H 1S 0.00000 0.00000 -0.16063 -0.27379 0.00000 27 2S 0.00000 0.00000 -0.08726 -0.14874 0.00000 28 3PX -0.20876 0.00000 -0.05053 0.03818 0.00000 29 3PY -0.12053 0.00000 -0.03776 0.00738 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 -0.36368 31 7 B 1S 0.00000 0.00000 -0.00764 0.01344 0.00000 32 2S 0.00001 0.00000 -0.41435 0.72946 0.00000 33 2PX -0.26946 0.00000 0.11950 0.41644 0.00000 34 2PY 0.15558 0.00000 -0.41473 0.36816 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 -0.02022 36 3S 0.00001 0.00000 -0.82891 1.45879 0.00000 37 3PX -0.65371 0.00000 -0.75521 0.15171 0.00000 38 3PY 0.37743 0.00000 -0.14017 0.92630 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.03121 40 4XX 0.07700 0.00000 0.21480 0.39332 0.00000 41 4YY -0.07700 0.00000 -0.40818 -0.05301 0.00000 42 4ZZ 0.00000 0.00000 0.14640 -0.25767 0.00000 43 4XY 0.05134 0.00000 0.26059 0.05560 0.00000 44 4XZ 0.00000 -0.45320 0.00000 0.00000 -0.06995 45 4YZ 0.00000 0.26165 0.00000 0.00000 -0.11592 46 8 B 1S 0.00000 0.00000 -0.00782 -0.01333 0.00000 47 2S 0.00001 0.00000 -0.42456 -0.72357 0.00000 48 2PX 0.26946 0.00000 0.11366 -0.41809 0.00000 49 2PY 0.15557 0.00000 0.41981 0.36232 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 -0.01841 51 3S 0.00001 0.00000 -0.84889 -1.44726 0.00000 52 3PX 0.65371 0.00000 -0.75714 -0.14128 0.00000 53 3PY 0.37741 0.00000 0.15282 0.92437 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.02841 55 4XX -0.07701 0.00000 0.20933 -0.39631 0.00000 56 4YY 0.07700 0.00000 -0.40735 0.05868 0.00000 57 4ZZ 0.00000 0.00000 0.14995 0.25562 0.00000 58 4XY 0.05133 0.00000 -0.25979 0.05924 0.00000 59 4XZ 0.00000 0.45319 0.00000 0.00000 -0.06396 60 4YZ 0.00000 0.26165 0.00000 0.00000 0.10539 61 9 B 1S 0.00000 0.00000 0.01546 -0.00011 0.00000 62 2S 0.00001 0.00000 0.83890 -0.00589 0.00000 63 2PX -0.00001 0.00000 -0.60615 0.00422 0.00000 64 2PY -0.31115 0.00000 -0.00251 -0.35749 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.03863 66 3S 0.00001 0.00000 1.67781 -0.01154 0.00000 67 3PX -0.00001 0.00000 -1.00991 0.00688 0.00000 68 3PY -0.75484 0.00000 0.00466 0.67160 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 -0.05961 70 4XX 0.00000 0.00000 0.11534 -0.00078 0.00000 71 4YY 0.00000 0.00000 0.27607 -0.00190 0.00000 72 4ZZ 0.00000 0.00000 -0.29635 0.00205 0.00000 73 4XY -0.10267 0.00000 0.00355 0.50808 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 -0.25862 75 4YZ 0.00000 -0.52330 0.00000 0.00000 -0.00008 76 10 N 1S 0.00000 0.00000 -0.05398 0.00038 0.00000 77 2S 0.00001 0.00000 -0.06806 0.00046 0.00000 78 2PX 0.00000 0.00000 0.03791 -0.00026 0.00000 79 2PY -0.14862 0.00000 -0.00042 -0.05988 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 -0.02789 81 3S -0.00002 0.00000 1.06343 -0.00735 0.00000 82 3PX -0.00001 0.00000 1.41177 -0.00981 0.00000 83 3PY 0.83513 0.00000 0.00854 1.23447 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 -0.16076 85 4XX 0.00000 0.00000 -0.07650 0.00054 0.00000 86 4YY 0.00000 0.00000 0.44732 -0.00313 0.00000 87 4ZZ 0.00000 0.00000 -0.47519 0.00332 0.00000 88 4XY 0.28004 0.00000 0.00347 0.50101 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.62610 90 4YZ 0.00000 0.63513 0.00000 0.00000 -0.00285 91 11 N 1S 0.00000 0.00000 0.02666 -0.04694 0.00000 92 2S 0.00001 0.00000 0.03363 -0.05917 0.00000 93 2PX -0.12871 0.00000 0.05446 0.00913 0.00000 94 2PY 0.07431 0.00000 -0.00982 -0.04333 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.01460 96 3S -0.00002 0.00000 -0.52535 0.92463 0.00000 97 3PX 0.72325 0.00000 -0.58086 -1.14190 0.00000 98 3PY -0.41756 0.00000 1.14063 -0.75816 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.08415 100 4XX -0.21003 0.00000 0.17045 0.46071 0.00000 101 4YY 0.21003 0.00000 -0.35362 -0.13828 0.00000 102 4ZZ 0.00000 0.00000 0.23472 -0.41319 0.00000 103 4XY -0.14002 0.00000 0.34717 -0.10399 0.00000 104 4XZ 0.00000 0.55004 0.00000 0.00000 0.08605 105 4YZ 0.00000 -0.31756 0.00000 0.00000 0.32874 106 12 N 1S 0.00000 0.00000 0.02732 0.04656 0.00000 107 2S 0.00001 0.00000 0.03443 0.05871 0.00000 108 2PX 0.12871 0.00000 0.05432 -0.00990 0.00000 109 2PY 0.07431 0.00000 0.00922 -0.04347 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.01329 111 3S -0.00002 0.00000 -0.53808 -0.91729 0.00000 112 3PX -0.72324 0.00000 -0.56496 1.14981 0.00000 113 3PY -0.41757 0.00000 -1.15108 -0.74226 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.07662 115 4XX 0.21003 0.00000 0.16402 -0.46300 0.00000 116 4YY -0.21003 0.00000 -0.35167 0.14316 0.00000 117 4ZZ 0.00000 0.00000 0.24047 0.40987 0.00000 118 4XY -0.14002 0.00000 -0.34862 -0.09914 0.00000 119 4XZ 0.00000 -0.55004 0.00000 0.00000 0.06891 120 4YZ 0.00000 -0.31756 0.00000 0.00000 -0.30475 101 102 103 104 105 (E")--V (E')--V (E')--V (A")--V (E')--V Eigenvalues -- 2.59836 2.71119 2.71119 2.73526 2.90052 1 1 H 1S 0.00000 -0.00204 0.00003 0.00000 -0.00138 2 2S 0.00000 0.10875 -0.00187 0.00000 -0.00094 3 3PX 0.00000 0.10745 -0.00186 0.00000 0.01099 4 3PY 0.00000 0.00837 0.48409 0.00000 0.28701 5 3PZ -0.00718 0.00000 0.00000 -0.24887 0.00000 6 2 H 1S 0.00000 0.01520 -0.02740 0.00000 0.02043 7 2S 0.00000 0.01178 -0.02124 0.00000 0.06846 8 3PX 0.00000 0.07214 0.14430 0.00000 -0.31868 9 3PY 0.00000 -0.14379 0.10091 0.00000 -0.04359 10 3PZ -0.65056 0.00000 0.00000 0.47901 0.00000 11 3 H 1S 0.00000 0.00104 0.00175 0.00000 -0.02991 12 2S 0.00000 -0.05599 -0.09324 0.00000 -0.02045 13 3PX 0.00000 -0.33178 0.26196 0.00000 0.01364 14 3PY 0.00000 -0.25544 0.04486 0.00000 0.28282 15 3PZ 0.23334 0.00000 0.00000 -0.24887 0.00000 16 4 H 1S 0.00000 -0.03133 0.00054 0.00000 -0.00090 17 2S 0.00000 -0.02428 0.00041 0.00000 -0.00302 18 3PX 0.00000 -0.18239 0.00316 0.00000 -0.00870 19 3PY 0.00000 -0.00266 -0.15363 0.00000 0.54530 20 3PZ -0.02065 0.00000 0.00000 0.47901 0.00000 21 5 H 1S 0.00000 0.00099 -0.00178 0.00000 0.03128 22 2S 0.00000 -0.05276 0.09511 0.00000 0.02139 23 3PX 0.00000 -0.34063 -0.25033 0.00000 0.00868 24 3PY 0.00000 0.25684 0.03601 0.00000 0.28262 25 3PZ -0.22616 0.00000 0.00000 -0.24887 0.00000 26 6 H 1S 0.00000 0.01613 0.02687 0.00000 -0.01954 27 2S 0.00000 0.01250 0.02082 0.00000 -0.06544 28 3PX 0.00000 0.06710 -0.14671 0.00000 0.34630 29 3PY 0.00000 0.14721 0.09587 0.00000 -0.01759 30 3PZ 0.67120 0.00000 0.00000 0.47901 0.00000 31 7 B 1S 0.00000 0.01410 -0.02543 0.00000 0.11030 32 2S 0.00000 -0.35492 0.64016 0.00000 -0.73828 33 2PX 0.00000 0.37797 0.37019 0.00000 0.05501 34 2PY 0.00000 -0.37553 0.06998 0.00000 0.41127 35 2PZ -0.03293 0.00000 0.00000 -0.04609 0.00000 36 3S 0.00000 -0.61704 1.11270 0.00000 -0.64076 37 3PX 0.00000 -0.02629 0.38452 0.00000 -0.15222 38 3PY 0.00000 -0.37574 0.48290 0.00000 -0.36872 39 3PZ 0.05082 0.00000 0.00000 0.05858 0.00000 40 4XX 0.00000 -0.22761 0.15529 0.00000 0.22442 41 4YY 0.00000 0.12045 0.03788 0.00000 0.63637 42 4ZZ 0.00000 0.18414 -0.33208 0.00000 0.46922 43 4XY 0.00000 0.05953 -0.27745 0.00000 -0.07347 44 4XZ -0.10884 0.00000 0.00000 -0.14396 0.00000 45 4YZ -0.19174 0.00000 0.00000 -0.24935 0.00000 46 8 B 1S 0.00000 0.01497 0.02493 0.00000 -0.10543 47 2S 0.00000 -0.37693 -0.62745 0.00000 0.70567 48 2PX 0.00000 0.36491 -0.38307 0.00000 -0.02664 49 2PY 0.00000 0.37773 0.05692 0.00000 0.40811 50 2PZ 0.03397 0.00000 0.00000 -0.04609 0.00000 51 3S 0.00000 -0.65510 -1.09072 0.00000 0.61247 52 3PX 0.00000 -0.03955 -0.38339 0.00000 0.13687 53 3PY 0.00000 0.39217 0.46965 0.00000 -0.35742 54 3PZ -0.05243 0.00000 0.00000 0.05858 0.00000 55 4XX 0.00000 -0.23283 -0.14737 0.00000 -0.18003 56 4YY 0.00000 0.11912 -0.04202 0.00000 -0.64275 57 4ZZ 0.00000 0.19552 0.32551 0.00000 -0.44850 58 4XY 0.00000 -0.06908 -0.27521 0.00000 -0.09322 59 4XZ 0.11247 0.00000 0.00000 -0.14396 0.00000 60 4YZ -0.19772 0.00000 0.00000 0.24935 0.00000 61 9 B 1S 0.00000 -0.02907 0.00050 0.00000 -0.00487 62 2S 0.00000 0.73185 -0.01271 0.00000 0.03262 63 2PX 0.00000 -0.28089 0.00487 0.00000 0.01692 64 2PY 0.00000 -0.01021 -0.58889 0.00000 0.33898 65 2PZ -0.00105 0.00000 0.00000 -0.04609 0.00000 66 3S 0.00000 1.27214 -0.02197 0.00000 0.02830 67 3PX 0.00000 -0.69795 0.01204 0.00000 -0.01746 68 3PY 0.00000 -0.00326 -0.18876 0.00000 -0.11272 69 3PZ 0.00162 0.00000 0.00000 0.05858 0.00000 70 4XX 0.00000 -0.16103 0.00280 0.00000 -0.02112 71 4YY 0.00000 0.38190 -0.00659 0.00000 -0.01689 72 4ZZ 0.00000 -0.37966 0.00658 0.00000 -0.02072 73 4XY 0.00000 -0.00284 -0.16495 0.00000 -0.52067 74 4XZ 0.00700 0.00000 0.00000 0.28793 0.00000 75 4YZ -0.00307 0.00000 0.00000 0.00000 0.00000 76 10 N 1S 0.00000 -0.05470 0.00095 0.00000 -0.00122 77 2S 0.00000 -0.59298 0.01026 0.00000 0.00737 78 2PX 0.00000 -0.16351 0.00283 0.00000 -0.00147 79 2PY 0.00000 0.00328 0.18965 0.00000 0.19712 80 2PZ 0.00075 0.00000 0.00000 0.01516 0.00000 81 3S 0.00000 2.22469 -0.03849 0.00000 0.02024 82 3PX 0.00000 0.64876 -0.01125 0.00000 0.00878 83 3PY 0.00000 0.00921 0.53366 0.00000 -0.12274 84 3PZ 0.00435 0.00000 0.00000 -0.08824 0.00000 85 4XX 0.00000 -0.21526 0.00372 0.00000 -0.00018 86 4YY 0.00000 0.71354 -0.01236 0.00000 0.00313 87 4ZZ 0.00000 -0.54516 0.00945 0.00000 -0.00531 88 4XY 0.00000 0.00282 0.16349 0.00000 0.78831 89 4XZ -0.01694 0.00000 0.00000 0.49895 0.00000 90 4YZ -0.10539 0.00000 0.00000 0.00000 0.00000 91 11 N 1S 0.00000 0.02653 -0.04784 0.00000 0.02768 92 2S 0.00000 0.28760 -0.51866 0.00000 -0.16732 93 2PX 0.00000 -0.18331 -0.00816 0.00000 -0.09610 94 2PY 0.00000 0.01426 0.16985 0.00000 0.01733 95 2PZ 0.02378 0.00000 0.00000 0.01516 0.00000 96 3S 0.00000 -1.07901 1.94588 0.00000 -0.45772 97 3PX 0.00000 -0.24692 -0.50791 0.00000 0.14864 98 3PY 0.00000 0.50587 -0.36202 0.00000 0.14303 99 3PZ 0.13705 0.00000 0.00000 -0.08824 0.00000 100 4XX 0.00000 -0.12620 0.48050 0.00000 0.22384 101 4YY 0.00000 -0.11546 -0.04466 0.00000 -0.29006 102 4ZZ 0.00000 0.26440 -0.47685 0.00000 0.11998 103 4XY 0.00000 0.29673 -0.36655 0.00000 0.22105 104 4XZ 0.31465 0.00000 0.00000 -0.24948 0.00000 105 4YZ 0.43466 0.00000 0.00000 -0.43211 0.00000 106 12 N 1S 0.00000 0.02817 0.04690 0.00000 -0.02646 107 2S 0.00000 0.30537 0.50840 0.00000 0.15995 108 2PX 0.00000 -0.18292 0.01449 0.00000 0.10692 109 2PY 0.00000 -0.00838 0.17024 0.00000 0.02527 110 2PZ -0.02453 0.00000 0.00000 0.01516 0.00000 111 3S 0.00000 -1.14568 -1.90739 0.00000 0.43748 112 3PX 0.00000 -0.22919 0.51610 0.00000 -0.15145 113 3PY 0.00000 -0.51814 -0.34430 0.00000 0.13126 114 3PZ -0.14140 0.00000 0.00000 -0.08824 0.00000 115 4XX 0.00000 -0.14275 -0.47582 0.00000 -0.26616 116 4YY 0.00000 -0.11386 0.04862 0.00000 0.32943 117 4ZZ 0.00000 0.28076 0.46740 0.00000 -0.11467 118 4XY 0.00000 -0.30926 -0.35607 0.00000 0.24608 119 4XZ -0.31885 0.00000 0.00000 -0.24948 0.00000 120 4YZ 0.45180 0.00000 0.00000 0.43211 0.00000 106 107 108 109 110 (E')--V (A')--V (A')--V (E')--V (E')--V Eigenvalues -- 2.90052 2.90130 3.11327 3.14820 3.14820 1 1 H 1S -0.03533 0.03579 0.00000 0.00012 -0.45667 2 2S -0.02416 0.20150 0.00000 0.00012 -0.49956 3 3PX 0.28129 -0.32287 0.00001 -0.00023 0.90382 4 3PY -0.01122 0.00000 -0.28843 -0.02006 0.00000 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 H 1S 0.01076 -0.08280 -0.00001 -0.37001 -0.21375 7 2S 0.03604 -0.24085 -0.00001 -0.39217 -0.22656 8 3PX 0.36633 0.12706 0.32305 0.33371 0.07876 9 3PY -0.33129 0.22007 -0.18650 0.46395 0.33385 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 3 H 1S 0.01886 0.03579 0.00000 -0.39555 0.22823 12 2S 0.01289 0.20150 0.00000 -0.43269 0.24968 13 3PX 0.28548 0.16143 0.24978 -0.40011 0.21080 14 3PY -0.00857 -0.27961 0.14422 0.67295 -0.39988 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 H 1S -0.02308 -0.08280 -0.00001 -0.00011 0.42732 17 2S -0.07730 -0.24085 -0.00001 -0.00012 0.45291 18 3PX -0.22255 -0.25412 -0.00001 -0.00017 0.65672 19 3PY -0.02131 0.00000 0.37303 -0.11400 -0.00003 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5 H 1S 0.01647 0.03579 0.00000 0.39543 0.22844 22 2S 0.01126 0.20150 0.00000 0.43257 0.24988 23 3PX 0.28568 0.16143 -0.24979 0.40000 0.21101 24 3PY -0.01352 0.27961 0.14421 0.67274 0.40023 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6 H 1S 0.01232 -0.08280 -0.00001 0.37012 -0.21356 27 2S 0.04126 -0.24085 -0.00001 0.39229 -0.22635 28 3PX 0.34034 0.12706 -0.32304 -0.33375 0.07859 29 3PY 0.33369 -0.22008 -0.18652 0.46412 -0.33361 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 7 B 1S 0.05806 0.05981 0.00000 0.00294 0.00170 32 2S -0.38858 -1.01614 0.00000 -0.22857 -0.13206 33 2PX 0.36097 -0.02834 -0.32058 0.16184 0.13883 34 2PY 0.02482 -0.04909 0.18508 0.32569 0.16197 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.33727 -0.64850 0.00000 -0.23364 -0.13501 37 3PX -0.19052 -0.08489 -0.06543 0.09964 0.08883 38 3PY -0.13034 -0.14704 0.03778 0.20387 0.09968 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.55977 -0.12891 -0.48518 -0.01587 0.01850 41 4YY -0.10668 0.12746 0.48518 -0.41402 -0.26684 42 4ZZ 0.24698 0.51245 0.00000 0.12158 0.07025 43 4XY 0.25575 0.25637 -0.32345 -0.43011 -0.23003 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 8 B 1S 0.06649 0.05981 0.00000 -0.00295 0.00170 47 2S -0.44508 -1.01614 0.00000 0.22865 -0.13192 48 2PX 0.36413 -0.02835 0.32058 -0.16193 0.13876 49 2PY -0.05683 0.04909 0.18509 0.32576 -0.16180 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.38628 -0.64850 0.00000 0.23374 -0.13483 52 3PX -0.20182 -0.08490 0.06544 -0.09966 0.08881 53 3PY 0.15874 0.14704 0.03778 0.20390 -0.09962 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.57558 -0.12891 0.48518 0.01585 0.01850 56 4YY -0.05666 0.12746 -0.48517 0.41417 -0.26663 57 4ZZ 0.28287 0.51245 0.00000 -0.12163 0.07017 58 4XY -0.24924 -0.25637 -0.32346 -0.43023 0.22981 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 9 B 1S -0.12455 0.05981 0.00000 0.00000 -0.00340 62 2S 0.83366 -1.01614 0.00000 -0.00008 0.26398 63 2PX 0.43326 0.05669 0.00000 -0.00011 0.41919 64 2PY -0.01327 0.00001 -0.37018 0.04533 0.00002 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.72355 -0.64850 0.00000 -0.00010 0.26985 67 3PX -0.44652 0.16979 0.00000 -0.00004 0.26142 68 3PY 0.00441 0.00001 -0.07556 0.03129 0.00001 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.54007 0.25565 0.00001 -0.00018 0.73573 71 4YY -0.43194 -0.25710 0.00000 0.00006 -0.23926 72 4ZZ -0.52985 0.51245 0.00000 0.00005 -0.14042 73 4XY 0.02036 0.00000 0.64690 -0.03194 -0.00002 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 N 1S -0.03126 -0.07300 0.00000 -0.00001 0.04294 77 2S 0.18895 -0.07014 0.00001 0.00010 -0.33345 78 2PX -0.03730 -0.05421 -0.00001 -0.00008 0.31941 79 2PY -0.00770 0.00000 0.29603 0.07812 0.00002 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.51685 1.55983 0.00000 0.00005 -0.30897 82 3PX 0.22378 0.14436 -0.00001 -0.00016 0.54069 83 3PY 0.00480 -0.00001 0.15062 -0.03785 -0.00002 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX -0.00475 -0.24278 0.00000 0.00005 -0.21481 86 4YY 0.07952 0.47159 0.00000 -0.00007 0.21956 87 4ZZ -0.13548 -0.47106 0.00000 -0.00004 0.16472 88 4XY -0.03081 0.00000 0.70058 -0.15056 -0.00004 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 11 N 1S 0.01457 -0.07300 0.00000 -0.03718 -0.02148 92 2S -0.08809 -0.07014 0.00001 0.28873 0.16681 93 2PX 0.14248 0.02710 0.25637 0.10445 0.13846 94 2PY -0.10233 0.04694 -0.14801 0.25906 0.10455 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S -0.24090 1.55983 0.00000 0.26755 0.15453 97 3PX -0.04199 -0.07219 0.13044 0.25048 0.10686 98 3PY 0.14466 -0.12501 -0.07530 0.39598 0.25063 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX -0.55081 0.29300 -0.52544 -0.15256 0.04226 101 4YY 0.51598 -0.06419 0.52544 0.14846 -0.04465 102 4ZZ 0.06314 -0.47106 0.00000 -0.14263 -0.08239 103 4XY -0.32942 -0.35719 -0.35029 0.15041 0.17383 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 N 1S 0.01669 -0.07300 0.00000 0.03719 -0.02146 107 2S -0.10086 -0.07014 0.00001 -0.28883 0.16664 108 2PX 0.13454 0.02710 -0.25637 -0.10452 0.13841 109 2PY 0.10068 -0.04694 -0.14802 0.25911 -0.10442 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S -0.27595 1.55983 0.00000 -0.26760 0.15444 112 3PX -0.03023 -0.07217 -0.13043 -0.25054 0.10671 113 3PY -0.15543 0.12502 -0.07532 0.39613 -0.25039 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX -0.53169 0.29300 0.52543 0.15255 0.04235 116 4YY 0.49176 -0.06418 -0.52543 -0.14844 -0.04471 117 4ZZ 0.07234 -0.47106 0.00000 0.14267 -0.08233 118 4XY 0.31115 0.35719 -0.35029 0.15049 -0.17374 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 112 113 114 115 (A')--V (E')--V (E')--V (A')--V (E')--V Eigenvalues -- 3.15237 3.44218 3.44218 3.56573 3.62912 1 1 H 1S 0.27677 0.00024 -0.24475 0.08303 -0.04989 2 2S 0.15470 0.00032 -0.34497 0.46149 -0.00144 3 3PX -0.53148 -0.00041 0.42304 -0.15755 0.05159 4 3PY -0.00001 0.03898 0.00004 0.00000 -0.03248 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 H 1S 0.36252 -0.69473 0.40021 -0.34147 -0.18359 7 2S 0.40260 -0.38607 0.22240 -0.12140 -0.14271 8 3PX -0.28035 0.22935 -0.42594 0.13227 0.23089 9 3PY -0.48559 0.69074 -0.22828 0.22910 0.15318 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 3 H 1S 0.27677 0.21184 0.12258 0.08303 0.35210 12 2S 0.15470 0.29859 0.17276 0.46149 0.01023 13 3PX 0.26575 0.19999 0.07672 0.07878 0.17121 14 3PY -0.46027 -0.30734 -0.20036 -0.13645 -0.32160 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 H 1S 0.36252 0.00077 -0.80176 -0.34147 -0.03030 17 2S 0.40260 0.00043 -0.44554 -0.12140 -0.02355 18 3PX 0.56071 0.00079 -0.82270 -0.26454 -0.04096 19 3PY 0.00001 0.29399 0.00028 0.00000 -0.20079 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5 H 1S 0.27677 -0.21208 0.12217 0.08303 -0.30222 22 2S 0.15470 -0.29891 0.17220 0.46149 -0.00879 23 3PX 0.26574 -0.20013 0.07634 0.07878 -0.13898 24 3PY 0.46028 -0.30773 0.19976 0.13644 -0.28064 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6 H 1S 0.36252 0.69396 0.40155 -0.34147 0.21389 27 2S 0.40260 0.38564 0.22314 -0.12140 0.16626 28 3PX -0.28036 -0.22853 -0.42638 0.13227 -0.21158 29 3PY 0.48558 0.69030 0.22960 -0.22910 0.21162 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 7 B 1S 0.01556 -0.13202 0.07606 0.22258 0.28228 32 2S -0.26883 0.95041 -0.54754 -1.46773 -2.18666 33 2PX 0.11442 -0.24175 -0.14268 0.19003 -0.00787 34 2PY 0.19820 -0.13709 0.24175 0.32914 -0.02518 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.16646 -0.06237 0.03595 -0.10772 0.51499 37 3PX -0.02317 -0.04588 0.27197 0.29186 0.07720 38 3PY -0.04012 -0.32473 0.04533 0.50552 0.17594 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.07776 -0.73511 0.23455 1.30737 1.40891 41 4YY -0.24693 -0.14745 0.27391 0.87580 1.42567 42 4ZZ 0.12358 -0.56361 0.32469 0.81110 1.04453 43 4XY -0.32472 0.36972 -0.33895 -0.43156 0.11766 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 8 B 1S 0.01556 0.13188 0.07630 0.22258 -0.32888 47 2S -0.26883 -0.94939 -0.54931 -1.46773 2.54762 48 2PX 0.11443 0.24202 -0.14221 0.19003 0.01187 49 2PY -0.19819 -0.13662 -0.24201 -0.32914 -0.02777 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.16646 0.06232 0.03604 -0.10772 -0.60003 52 3PX -0.02316 0.04538 0.27205 0.29186 -0.09980 53 3PY 0.04012 -0.32466 -0.04593 -0.50552 0.19933 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.07778 0.73467 0.23593 1.30737 -1.62114 56 4YY -0.24695 0.14694 0.27416 0.87581 -1.68135 57 4ZZ 0.12358 0.56299 0.32575 0.81110 -1.21696 58 4XY 0.32470 0.36907 0.33966 0.43157 0.12352 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 9 B 1S 0.01556 0.00014 -0.15236 0.22258 0.04660 62 2S -0.26883 -0.00102 1.09685 -1.46773 -0.36096 63 2PX -0.22886 -0.00027 0.27651 -0.38006 0.00424 64 2PY -0.00001 0.28210 0.00027 0.00000 -0.00937 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.16646 0.00005 -0.07199 -0.10772 0.08505 67 3PX 0.04633 -0.00032 0.35104 -0.58372 -0.03155 68 3PY 0.00000 -0.24566 -0.00023 0.00000 0.03435 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.40929 0.00000 -0.01971 0.66002 0.24921 71 4YY 0.24013 0.00094 -0.99883 1.52315 0.21871 72 4ZZ 0.12358 0.00061 -0.65044 0.81110 0.17242 73 4XY 0.00001 -0.21830 -0.00021 0.00000 0.08211 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 N 1S 0.06397 0.00006 -0.06566 -0.01435 -0.01669 77 2S -0.34739 -0.00018 0.19013 0.22099 0.02024 78 2PX 0.26086 0.00045 -0.47024 -0.23121 -0.01675 79 2PY 0.00001 -0.07811 -0.00007 0.00000 0.14531 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -0.40871 -0.00061 0.62392 -0.65336 0.18315 82 3PX 0.46307 0.00076 -0.79131 -0.64822 0.03209 83 3PY 0.00000 -0.34093 -0.00032 0.00001 0.70222 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX -0.09440 -0.00064 0.66695 0.37281 0.00276 86 4YY 0.19341 0.00070 -0.73171 -0.79809 -0.03554 87 4ZZ 0.25957 0.00033 -0.33853 -0.02546 -0.07312 88 4XY 0.00001 0.29170 0.00028 0.00000 0.09857 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 11 N 1S 0.06397 -0.05690 0.03278 -0.01435 -0.10115 92 2S -0.34739 0.16475 -0.09491 0.22099 0.12271 93 2PX -0.13042 0.23750 -0.05875 0.11560 -0.02657 94 2PY -0.22591 0.33338 -0.23713 0.20023 0.13252 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S -0.40871 0.54064 -0.31144 -0.65336 1.10953 97 3PX -0.23153 0.49023 0.05834 0.32412 -0.47075 98 3PY -0.40103 0.50871 -0.48979 0.56137 0.04751 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX 0.12145 -0.22184 0.38027 -0.50536 -0.11201 101 4YY -0.02244 0.16572 -0.34795 0.08009 -0.08680 102 4ZZ 0.25957 -0.29334 0.16898 -0.02546 -0.44302 103 4XY -0.14391 0.67878 -0.22271 0.58545 0.14633 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 N 1S 0.06397 0.05683 0.03289 -0.01435 0.11784 107 2S -0.34739 -0.16457 -0.09523 0.22099 -0.14295 108 2PX -0.13043 -0.23739 -0.05920 0.11561 -0.01059 109 2PY 0.22591 0.33293 0.23776 -0.20023 0.13041 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S -0.40871 -0.54003 -0.31249 -0.65336 -1.29268 112 3PX -0.23154 -0.49032 0.05741 0.32411 0.34767 113 3PY 0.40103 0.50778 0.49076 -0.56138 -0.06061 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX 0.12146 0.22111 0.38070 -0.50537 0.15489 116 4YY -0.02246 -0.16506 -0.34827 0.08009 0.07671 117 4ZZ 0.25957 0.29301 0.16955 -0.02546 0.51614 118 4XY 0.14389 0.67835 0.22400 -0.58545 0.15421 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 (E')--V (A')--V (E')--V (E')--V (A')--V Eigenvalues -- 3.62912 4.02029 4.16619 4.16619 4.31303 1 1 H 1S 0.37777 0.43369 -0.00107 0.02581 -0.10153 2 2S 0.01098 -0.17195 -0.01708 0.41389 -0.14977 3 3PX -0.39066 -0.45363 0.00311 -0.07530 0.14886 4 3PY -0.00429 0.00000 -0.13679 -0.00564 0.00000 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 H 1S -0.14098 -0.20244 -0.43286 -0.27428 0.59192 7 2S -0.10959 -0.15138 -0.02744 -0.01738 -0.05672 8 3PX -0.04384 0.12650 0.25177 0.12531 -0.27264 9 3PY 0.24532 0.21910 0.40034 0.27343 -0.47223 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 3 H 1S -0.14568 0.43369 0.02289 -0.01198 -0.10153 12 2S -0.00424 -0.17195 0.36698 -0.19216 -0.14977 13 3PX -0.10155 0.22682 -0.02162 -0.12251 -0.07443 14 3PY 0.11533 -0.39286 -0.08958 -0.03037 0.12892 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 H 1S 0.22948 -0.20244 -0.02110 0.51200 0.59192 17 2S 0.17839 -0.15138 -0.00133 0.03246 -0.05672 18 3PX 0.31013 -0.25299 -0.02304 0.55900 0.54529 19 3PY -0.02652 0.00000 -0.03335 -0.00137 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5 H 1S -0.23209 0.43369 -0.02182 -0.01383 -0.10153 22 2S -0.00674 -0.17195 -0.34990 -0.22173 -0.14977 23 3PX -0.14251 0.22682 0.03163 -0.12032 -0.07443 24 3PY -0.19486 0.39286 -0.09177 0.02288 -0.12892 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6 H 1S -0.08850 -0.20244 0.45396 -0.23773 0.59192 27 2S -0.06880 -0.15138 0.02878 -0.01508 -0.05672 28 3PX -0.10228 0.12650 -0.26123 0.10417 -0.27264 29 3PY -0.19715 -0.21910 0.42148 -0.23956 0.47223 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 7 B 1S 0.21678 -0.19177 0.05601 0.03550 0.02315 32 2S -1.67927 1.28642 -0.40621 -0.25741 -0.59768 33 2PX -0.01637 0.05738 0.10007 -0.07492 0.04712 34 2PY -0.01337 0.09938 0.02889 0.09818 0.08162 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.39553 -0.57832 -0.76286 -0.48342 -0.54304 37 3PX 0.09714 -0.28576 -0.71240 0.23055 -0.19190 38 3PY 0.11330 -0.49495 -0.52185 -0.72444 -0.33238 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 1.00368 -0.68597 0.55640 0.06741 0.47258 41 4YY 1.17318 -1.19001 0.23371 0.43328 0.53093 42 4ZZ 0.80216 -0.63586 0.22932 0.14533 0.14152 43 4XY 0.03814 -0.50403 0.02113 -0.17672 0.05835 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 8 B 1S 0.13607 -0.19177 -0.05875 0.03076 0.02315 47 2S -1.05407 1.28642 0.42603 -0.22308 -0.59768 48 2PX -0.01378 0.05738 -0.09357 -0.08291 0.04712 49 2PY 0.00638 -0.09939 0.03687 -0.09546 -0.08162 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.24823 -0.57832 0.80009 -0.41895 -0.54304 52 3PX 0.07375 -0.28576 0.69103 0.28842 -0.19190 53 3PY -0.06370 0.49495 -0.57973 0.67899 0.33238 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.60351 -0.68597 -0.56007 0.02136 0.47259 56 4YY 0.76287 -1.19001 -0.26860 0.41255 0.53093 57 4ZZ 0.50351 -0.63586 -0.24052 0.12593 0.14152 58 4XY -0.00630 0.50403 0.00652 0.17787 -0.05835 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 9 B 1S -0.35286 -0.19177 0.00274 -0.06626 0.02315 62 2S 2.73334 1.28642 -0.01982 0.48049 -0.59768 63 2PX -0.03217 -0.11476 -0.00366 0.08878 -0.09424 64 2PY -0.00125 0.00000 -0.13482 -0.00556 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.64375 -0.57832 -0.03722 0.90237 -0.54304 67 3PX 0.23873 0.57152 0.03944 -0.95592 0.38380 68 3PY 0.00455 0.00000 0.66462 0.02739 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -1.88716 -1.44202 0.01612 -0.39062 0.56011 71 4YY -1.65608 -0.43396 0.02243 -0.54397 0.44341 72 4ZZ -1.30567 -0.63586 0.01120 -0.27127 0.14152 73 4XY 0.01085 0.00000 0.32090 0.01323 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 N 1S 0.12643 -0.16789 0.01704 -0.41347 -0.23298 77 2S -0.15338 0.10046 -0.02026 0.49149 0.45174 78 2PX 0.12685 -0.10650 -0.00397 0.09616 0.18475 79 2PY 0.01919 0.00000 -0.03201 -0.00132 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -1.38692 2.07739 -0.14311 3.47193 1.60308 82 3PX -0.24281 0.50654 -0.02592 0.62906 0.35283 83 3PY 0.09275 -0.00001 0.27456 0.01131 -0.00001 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX -0.02082 0.00622 0.07193 -1.74519 -1.40056 86 4YY 0.26931 -0.67200 0.05474 -1.32817 -0.73981 87 4ZZ 0.55377 -0.59841 0.05076 -1.23179 -0.54765 88 4XY 0.01301 0.00000 0.00716 0.00030 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 11 N 1S -0.07767 -0.16789 0.34956 0.22149 -0.23298 92 2S 0.09422 0.10046 -0.41551 -0.26329 0.45174 93 2PX 0.13964 0.05325 0.05550 0.00232 -0.09238 94 2PY 0.00937 0.09223 0.06183 0.05814 -0.16000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.85207 2.07739 -2.93522 -1.85990 1.60308 97 3PX 0.41191 -0.25328 0.13854 0.36951 -0.17642 98 3PY -0.41009 -0.43868 0.53411 0.17577 -0.30556 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX -0.18002 -0.50244 1.21388 0.76280 -0.90500 101 4YY 0.02738 -0.16334 1.38440 0.88358 -1.23538 102 4ZZ -0.34021 -0.59841 1.04138 0.65986 -0.54765 103 4XY 0.04969 0.33911 0.17820 0.10867 -0.33038 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 N 1S -0.04876 -0.16789 -0.36660 0.19198 -0.23298 107 2S 0.05916 0.10046 0.43577 -0.22820 0.45174 108 2PX 0.14175 0.05325 -0.05550 -0.00226 -0.09238 109 2PY 0.02536 -0.09223 0.06640 -0.05285 0.16000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S 0.53485 2.07739 3.07833 -1.61203 1.60308 112 3PX 0.52002 -0.25327 -0.16847 0.35686 -0.17641 113 3PY 0.40833 0.43868 0.54675 -0.13124 0.30557 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX -0.14481 -0.50244 -1.27253 0.66032 -0.90500 116 4YY 0.04895 -0.16334 -1.45242 0.76666 -1.23538 117 4ZZ -0.21356 -0.59841 -1.09215 0.57194 -0.54765 118 4XY -0.01001 -0.33911 0.18653 -0.09364 0.33038 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 H 1S 0.21119 2 2S 0.22740 0.26855 3 3PX -0.00851 -0.00812 0.00039 4 3PY 0.00000 0.00000 0.00000 0.00002 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00003 6 2 H 1S -0.01649 -0.02798 -0.00028 -0.00041 0.00000 7 2S -0.00714 -0.01417 -0.00016 -0.00055 0.00000 8 3PX -0.00050 -0.00223 -0.00003 0.00003 0.00000 9 3PY 0.00061 0.00219 0.00008 -0.00006 0.00000 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00009 11 3 H 1S -0.00565 -0.01763 -0.00022 0.00024 0.00000 12 2S -0.01762 -0.04102 -0.00014 0.00057 0.00000 13 3PX 0.00032 0.00057 -0.00001 0.00001 0.00000 14 3PY -0.00007 0.00016 0.00001 0.00000 0.00000 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 H 1S 0.00258 0.01148 -0.00014 0.00000 0.00000 17 2S 0.00325 0.01220 -0.00005 0.00000 0.00000 18 3PX -0.00025 -0.00047 0.00000 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00000 -0.00002 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00005 21 5 H 1S -0.00565 -0.01762 -0.00022 -0.00024 0.00000 22 2S -0.01763 -0.04102 -0.00014 -0.00057 0.00000 23 3PX 0.00032 0.00057 -0.00001 -0.00001 0.00000 24 3PY 0.00007 -0.00016 -0.00001 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6 H 1S -0.01649 -0.02798 -0.00028 0.00041 0.00000 27 2S -0.00714 -0.01417 -0.00016 0.00055 0.00000 28 3PX -0.00050 -0.00223 -0.00003 -0.00003 0.00000 29 3PY -0.00061 -0.00219 -0.00008 -0.00006 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00009 31 7 B 1S -0.00667 -0.00989 -0.00001 -0.00015 0.00000 32 2S 0.01332 0.02982 0.00027 0.00010 0.00000 33 2PX 0.02669 0.07249 0.00057 -0.00015 0.00000 34 2PY -0.00246 -0.00019 0.00049 0.00028 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00026 36 3S 0.02014 0.02591 -0.00048 0.00008 0.00000 37 3PX 0.01037 0.01537 -0.00021 0.00003 0.00000 38 3PY -0.00832 -0.01601 0.00008 -0.00025 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00011 40 4XX -0.00034 0.00290 0.00009 -0.00005 0.00000 41 4YY -0.00130 -0.00466 -0.00002 0.00000 0.00000 42 4ZZ -0.00027 -0.00147 -0.00004 0.00000 0.00000 43 4XY -0.00236 -0.00366 0.00006 -0.00012 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00017 45 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00004 46 8 B 1S -0.00667 -0.00989 -0.00001 0.00015 0.00000 47 2S 0.01332 0.02982 0.00027 -0.00010 0.00000 48 2PX 0.02669 0.07250 0.00057 0.00015 0.00000 49 2PY 0.00246 0.00019 -0.00049 0.00028 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00026 51 3S 0.02015 0.02593 -0.00048 -0.00008 0.00000 52 3PX 0.01038 0.01537 -0.00021 -0.00003 0.00000 53 3PY 0.00832 0.01600 -0.00008 -0.00025 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00011 55 4XX -0.00034 0.00290 0.00009 0.00005 0.00000 56 4YY -0.00130 -0.00466 -0.00002 0.00000 0.00000 57 4ZZ -0.00027 -0.00147 -0.00004 0.00000 0.00000 58 4XY 0.00236 0.00366 -0.00006 -0.00012 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00017 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00004 61 9 B 1S -0.07013 -0.04157 0.00377 0.00000 0.00000 62 2S 0.10331 0.06311 -0.00632 0.00000 0.00000 63 2PX 0.22260 0.26553 -0.00786 0.00000 0.00000 64 2PY 0.00000 -0.00001 0.00000 0.00243 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00194 66 3S 0.08994 0.07573 -0.00440 0.00000 0.00000 67 3PX 0.04866 0.03603 -0.00271 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 0.00035 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00107 70 4XX 0.01526 0.02090 -0.00039 0.00000 0.00000 71 4YY -0.01182 -0.01852 0.00018 0.00000 0.00000 72 4ZZ -0.00229 0.00059 0.00024 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 -0.00030 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00014 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 N 1S 0.00004 0.00098 -0.00010 0.00000 0.00000 77 2S 0.00001 -0.00326 0.00013 0.00000 0.00000 78 2PX -0.00068 -0.01057 0.00043 0.00000 0.00000 79 2PY 0.00000 0.00001 0.00000 -0.00078 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00154 81 3S 0.00589 0.01242 0.00023 0.00000 0.00000 82 3PX -0.00396 -0.00816 0.00034 0.00000 0.00000 83 3PY 0.00000 0.00000 0.00000 -0.00051 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00140 85 4XX 0.00071 0.00245 0.00001 0.00000 0.00000 86 4YY -0.00105 -0.00257 0.00000 0.00000 0.00000 87 4ZZ 0.00030 -0.00014 -0.00003 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 -0.00001 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00003 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 11 N 1S 0.00876 0.01324 0.00019 -0.00066 0.00000 92 2S -0.02134 -0.02947 -0.00013 0.00136 0.00000 93 2PX -0.03853 -0.11386 -0.00172 0.00070 0.00000 94 2PY 0.01882 0.04872 0.00001 -0.00188 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00292 96 3S -0.03499 -0.04892 0.00012 0.00131 0.00000 97 3PX -0.02295 -0.05772 -0.00055 0.00024 0.00000 98 3PY 0.00024 0.01523 0.00045 -0.00080 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00212 100 4XX 0.00551 0.00714 -0.00015 0.00000 0.00000 101 4YY -0.00301 -0.00474 0.00006 -0.00006 0.00000 102 4ZZ 0.00040 0.00102 0.00003 -0.00002 0.00000 103 4XY -0.00410 -0.00407 0.00017 -0.00005 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00002 105 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00004 106 12 N 1S 0.00876 0.01323 0.00019 0.00066 0.00000 107 2S -0.02134 -0.02947 -0.00013 -0.00136 0.00000 108 2PX -0.03853 -0.11385 -0.00172 -0.00070 0.00000 109 2PY -0.01882 -0.04871 -0.00001 -0.00188 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00292 111 3S -0.03499 -0.04890 0.00012 -0.00131 0.00000 112 3PX -0.02295 -0.05772 -0.00055 -0.00024 0.00000 113 3PY -0.00023 -0.01522 -0.00045 -0.00080 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00212 115 4XX 0.00551 0.00713 -0.00015 0.00000 0.00000 116 4YY -0.00301 -0.00474 0.00006 0.00006 0.00000 117 4ZZ 0.00040 0.00102 0.00003 0.00002 0.00000 118 4XY 0.00410 0.00407 -0.00017 -0.00005 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00002 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00004 6 7 8 9 10 6 2 H 1S 0.21647 7 2S 0.12060 0.07785 8 3PX -0.00623 -0.00255 0.00068 9 3PY -0.01079 -0.00442 0.00021 0.00093 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00058 11 3 H 1S -0.01649 -0.00714 0.00078 -0.00013 0.00000 12 2S -0.02798 -0.01417 0.00301 -0.00084 0.00000 13 3PX -0.00022 -0.00039 -0.00010 -0.00001 0.00000 14 3PY -0.00044 -0.00041 0.00004 0.00001 0.00000 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00009 16 4 H 1S -0.01099 -0.01574 -0.00079 0.00039 0.00000 17 2S -0.01574 -0.01597 -0.00079 0.00059 0.00000 18 3PX 0.00005 -0.00011 0.00005 0.00001 0.00000 19 3PY 0.00088 0.00098 0.00010 -0.00002 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00007 21 5 H 1S 0.00258 0.00325 0.00013 0.00022 0.00000 22 2S 0.01148 0.01220 0.00023 0.00040 0.00000 23 3PX 0.00007 0.00002 -0.00002 0.00001 0.00000 24 3PY 0.00012 0.00004 0.00001 -0.00001 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00005 26 6 H 1S -0.01099 -0.01574 0.00074 -0.00049 0.00000 27 2S -0.01574 -0.01597 0.00091 -0.00039 0.00000 28 3PX 0.00074 0.00091 -0.00005 0.00005 0.00000 29 3PY 0.00049 0.00039 -0.00005 0.00008 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00007 31 7 B 1S -0.00222 -0.00216 0.00010 0.00017 0.00000 32 2S 0.00161 0.00189 -0.00007 -0.00012 0.00000 33 2PX 0.00215 0.00219 -0.00001 -0.00016 0.00000 34 2PY 0.00373 0.00379 -0.00016 -0.00020 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00238 36 3S 0.00519 0.00413 -0.00027 -0.00047 0.00000 37 3PX 0.00517 0.00472 0.00074 -0.00049 0.00000 38 3PY 0.00896 0.00817 -0.00049 0.00018 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00150 40 4XX 0.00014 -0.00036 -0.00009 0.00000 0.00000 41 4YY 0.00079 0.00115 0.00010 0.00002 0.00000 42 4ZZ -0.00036 -0.00017 0.00001 0.00002 0.00000 43 4XY 0.00065 0.00151 0.00001 0.00012 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 46 8 B 1S 0.01391 0.01362 0.00135 -0.00073 0.00000 47 2S -0.02703 -0.02178 -0.00380 0.00178 0.00000 48 2PX -0.04119 -0.05270 -0.00900 0.00226 0.00000 49 2PY -0.00453 -0.00715 -0.00200 -0.00046 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00523 51 3S -0.03793 -0.02009 -0.00066 0.00237 0.00000 52 3PX -0.01419 -0.00912 -0.00088 0.00130 0.00000 53 3PY 0.00866 0.00571 -0.00235 0.00073 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00287 55 4XX -0.00113 -0.00527 -0.00098 -0.00024 0.00000 56 4YY 0.00120 0.00349 0.00078 -0.00002 0.00000 57 4ZZ 0.00065 0.00123 0.00031 -0.00002 0.00000 58 4XY 0.01300 0.00933 -0.00031 -0.00016 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00085 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00002 61 9 B 1S 0.01391 0.01362 -0.00131 0.00080 0.00000 62 2S -0.02703 -0.02178 0.00344 -0.00240 0.00000 63 2PX 0.01667 0.02016 -0.00271 0.00163 0.00000 64 2PY -0.03793 -0.04921 0.00589 -0.00675 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00523 66 3S -0.03792 -0.02008 0.00238 0.00061 0.00000 67 3PX 0.01459 0.00950 0.00078 -0.00139 0.00000 68 3PY -0.00796 -0.00504 0.00226 -0.00093 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00287 70 4XX -0.00914 -0.00570 -0.00025 0.00052 0.00000 71 4YY 0.00921 0.00392 0.00012 -0.00082 0.00000 72 4ZZ 0.00065 0.00123 -0.00017 0.00026 0.00000 73 4XY 0.00766 0.00905 -0.00034 0.00065 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00040 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00075 76 10 N 1S -0.00720 -0.00582 -0.00049 -0.00007 0.00000 77 2S 0.01598 0.01273 0.00115 -0.00001 0.00000 78 2PX 0.01990 0.02727 0.00149 -0.00028 0.00000 79 2PY 0.02143 0.02453 0.00205 0.00016 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00207 81 3S 0.03459 0.02304 -0.00013 -0.00036 0.00000 82 3PX 0.01304 0.01464 0.00045 -0.00023 0.00000 83 3PY 0.01689 0.01566 -0.00019 0.00032 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00223 85 4XX -0.00139 -0.00183 -0.00018 0.00003 0.00000 86 4YY -0.00071 -0.00003 0.00011 -0.00001 0.00000 87 4ZZ 0.00016 0.00025 0.00002 -0.00003 0.00000 88 4XY -0.00071 -0.00080 -0.00013 0.00006 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00009 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00019 91 11 N 1S -0.05466 -0.00411 0.00412 0.00714 0.00000 92 2S 0.11138 0.00501 -0.00824 -0.01427 0.00000 93 2PX 0.14590 0.09607 0.01016 -0.01258 0.00000 94 2PY 0.25270 0.16638 -0.01258 -0.00436 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.01815 96 3S 0.11440 0.00484 -0.00835 -0.01446 0.00000 97 3PX 0.06423 0.04240 0.00401 -0.00522 0.00000 98 3PY 0.11126 0.07344 -0.00522 -0.00201 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.01374 100 4XX -0.00317 -0.00127 0.00002 0.00025 0.00000 101 4YY 0.00448 0.00385 0.00009 -0.00007 0.00000 102 4ZZ -0.00703 -0.00251 0.00033 0.00057 0.00000 103 4XY 0.00765 0.00512 -0.00018 -0.00017 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00004 105 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00008 106 12 N 1S -0.00720 -0.00582 0.00019 -0.00046 0.00000 107 2S 0.01598 0.01273 -0.00059 0.00099 0.00000 108 2PX 0.00861 0.00761 -0.00027 0.00103 0.00000 109 2PY 0.02795 0.03588 -0.00130 0.00192 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00207 111 3S 0.03459 0.02304 -0.00024 -0.00030 0.00000 112 3PX 0.00811 0.00625 0.00053 -0.00014 0.00000 113 3PY 0.01973 0.02051 -0.00018 0.00023 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00223 115 4XX -0.00034 0.00011 -0.00011 0.00010 0.00000 116 4YY -0.00175 -0.00198 0.00016 -0.00015 0.00000 117 4ZZ 0.00016 0.00025 -0.00004 0.00000 0.00000 118 4XY -0.00001 0.00050 -0.00003 0.00008 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00012 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00017 11 12 13 14 15 11 3 H 1S 0.21119 12 2S 0.22740 0.26855 13 3PX 0.00425 0.00406 0.00012 14 3PY -0.00737 -0.00703 -0.00016 0.00030 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00003 16 4 H 1S -0.01649 -0.02798 0.00049 -0.00004 0.00000 17 2S -0.00714 -0.01417 0.00056 0.00013 0.00000 18 3PX -0.00028 -0.00078 0.00000 -0.00006 0.00000 19 3PY -0.00074 -0.00303 -0.00001 -0.00008 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00009 21 5 H 1S -0.00565 -0.01763 -0.00010 -0.00031 0.00000 22 2S -0.01762 -0.04102 -0.00042 -0.00041 0.00000 23 3PX -0.00010 -0.00042 0.00001 0.00000 0.00000 24 3PY 0.00031 0.00041 0.00000 -0.00001 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6 H 1S 0.00258 0.01148 0.00007 -0.00012 0.00000 27 2S 0.00325 0.01220 0.00002 -0.00004 0.00000 28 3PX 0.00013 0.00023 -0.00002 -0.00001 0.00000 29 3PY -0.00022 -0.00040 -0.00001 -0.00001 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00005 31 7 B 1S -0.00667 -0.00989 -0.00012 -0.00008 0.00000 32 2S 0.01332 0.02982 -0.00005 0.00028 0.00000 33 2PX -0.01548 -0.03641 0.00020 0.00028 0.00000 34 2PY 0.02189 0.06269 -0.00036 0.00065 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00026 36 3S 0.02015 0.02593 0.00031 -0.00038 0.00000 37 3PX -0.01239 -0.02154 -0.00029 0.00003 0.00000 38 3PY 0.00483 0.00531 -0.00002 -0.00017 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00011 40 4XX 0.00071 -0.00003 0.00009 0.00001 0.00000 41 4YY -0.00235 -0.00174 -0.00016 0.00003 0.00000 42 4ZZ -0.00027 -0.00147 0.00002 -0.00004 0.00000 43 4XY -0.00165 -0.00561 -0.00002 -0.00004 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00012 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00013 46 8 B 1S -0.07013 -0.04157 -0.00188 0.00326 0.00000 47 2S 0.10331 0.06311 0.00316 -0.00547 0.00000 48 2PX -0.11130 -0.13276 -0.00014 0.00445 0.00000 49 2PY 0.19278 0.22996 0.00445 -0.00528 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00194 51 3S 0.08994 0.07573 0.00220 -0.00381 0.00000 52 3PX -0.02433 -0.01801 -0.00041 0.00133 0.00000 53 3PY 0.04214 0.03120 0.00133 -0.00195 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00107 55 4XX -0.00505 -0.00867 0.00018 0.00014 0.00000 56 4YY 0.00849 0.01105 -0.00007 -0.00033 0.00000 57 4ZZ -0.00229 0.00059 -0.00012 0.00021 0.00000 58 4XY -0.01354 -0.01971 -0.00027 0.00017 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00007 60 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00012 61 9 B 1S -0.00667 -0.00989 0.00013 0.00007 0.00000 62 2S 0.01332 0.02982 -0.00022 0.00019 0.00000 63 2PX -0.01122 -0.03608 0.00050 -0.00053 0.00000 64 2PY 0.02435 0.06288 0.00010 0.00035 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00026 66 3S 0.02014 0.02591 0.00017 -0.00045 0.00000 67 3PX 0.00202 0.00618 -0.00019 -0.00007 0.00000 68 3PY 0.01314 0.02131 -0.00002 -0.00026 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00011 70 4XX -0.00283 -0.00552 0.00006 0.00009 0.00000 71 4YY 0.00118 0.00375 -0.00006 -0.00001 0.00000 72 4ZZ -0.00027 -0.00147 0.00002 -0.00004 0.00000 73 4XY 0.00070 -0.00195 -0.00003 -0.00012 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00005 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00016 76 10 N 1S 0.00876 0.01324 0.00048 0.00049 0.00000 77 2S -0.02134 -0.02947 -0.00111 -0.00079 0.00000 78 2PX 0.00296 0.01473 -0.00153 0.00010 0.00000 79 2PY -0.04278 -0.12297 -0.00060 -0.00207 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00292 81 3S -0.03499 -0.04892 -0.00120 -0.00055 0.00000 82 3PX 0.01127 0.01568 -0.00044 -0.00039 0.00000 83 3PY -0.01999 -0.05760 -0.00018 -0.00092 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00212 85 4XX -0.00395 -0.00482 0.00001 0.00016 0.00000 86 4YY 0.00645 0.00722 0.00009 -0.00021 0.00000 87 4ZZ 0.00040 0.00102 0.00000 0.00004 0.00000 88 4XY -0.00221 -0.00390 -0.00001 0.00002 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00003 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00004 91 11 N 1S 0.00876 0.01323 -0.00066 -0.00017 0.00000 92 2S -0.02134 -0.02947 0.00124 0.00057 0.00000 93 2PX 0.03557 0.09911 -0.00215 -0.00024 0.00000 94 2PY -0.02395 -0.07424 0.00045 -0.00145 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00292 96 3S -0.03499 -0.04890 0.00108 0.00076 0.00000 97 3PX 0.01168 0.04204 -0.00104 0.00017 0.00000 98 3PY -0.01976 -0.04238 -0.00004 -0.00031 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00212 100 4XX 0.00219 0.00129 0.00006 -0.00011 0.00000 101 4YY 0.00031 0.00111 -0.00006 0.00000 0.00000 102 4ZZ 0.00040 0.00102 -0.00004 0.00002 0.00000 103 4XY -0.00631 -0.00797 -0.00015 0.00014 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00005 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 N 1S 0.00004 0.00098 0.00005 -0.00008 0.00000 107 2S 0.00001 -0.00326 -0.00007 0.00012 0.00000 108 2PX 0.00034 0.00528 -0.00048 -0.00053 0.00000 109 2PY -0.00059 -0.00916 -0.00053 0.00013 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00154 111 3S 0.00589 0.01242 -0.00011 0.00020 0.00000 112 3PX 0.00198 0.00408 -0.00030 -0.00037 0.00000 113 3PY -0.00342 -0.00707 -0.00037 0.00013 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00140 115 4XX -0.00061 -0.00132 0.00000 0.00000 0.00000 116 4YY 0.00027 0.00120 -0.00001 0.00000 0.00000 117 4ZZ 0.00030 -0.00014 0.00002 -0.00003 0.00000 118 4XY -0.00088 -0.00251 0.00000 -0.00001 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00001 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00002 16 17 18 19 20 16 4 H 1S 0.21647 17 2S 0.12060 0.07785 18 3PX 0.01246 0.00510 0.00105 19 3PY 0.00000 0.00000 0.00000 0.00056 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00058 21 5 H 1S -0.01649 -0.00714 -0.00028 0.00074 0.00000 22 2S -0.02798 -0.01417 -0.00078 0.00303 0.00000 23 3PX 0.00049 0.00056 0.00000 0.00001 0.00000 24 3PY 0.00004 -0.00013 0.00006 -0.00008 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00009 26 6 H 1S -0.01099 -0.01574 0.00005 -0.00088 0.00000 27 2S -0.01574 -0.01597 -0.00011 -0.00098 0.00000 28 3PX -0.00079 -0.00079 0.00005 -0.00010 0.00000 29 3PY -0.00039 -0.00059 -0.00001 -0.00002 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00007 31 7 B 1S 0.01391 0.01362 -0.00004 0.00154 0.00000 32 2S -0.02703 -0.02178 0.00036 -0.00418 0.00000 33 2PX 0.02452 0.03254 -0.00248 0.00576 0.00000 34 2PY -0.03341 -0.04207 0.00150 -0.00698 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00523 36 3S -0.03793 -0.02009 -0.00172 -0.00176 0.00000 37 3PX -0.00041 -0.00039 -0.00013 0.00278 0.00000 38 3PY -0.01662 -0.01075 -0.00086 -0.00003 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00287 40 4XX 0.01037 0.00830 0.00011 0.00019 0.00000 41 4YY -0.01030 -0.01008 0.00021 -0.00023 0.00000 42 4ZZ 0.00065 0.00123 -0.00014 0.00028 0.00000 43 4XY -0.00534 -0.00028 -0.00068 0.00080 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00044 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00072 46 8 B 1S 0.01391 0.01362 -0.00004 -0.00154 0.00000 47 2S -0.02703 -0.02178 0.00036 0.00418 0.00000 48 2PX 0.02452 0.03254 -0.00248 -0.00576 0.00000 49 2PY 0.03341 0.04206 -0.00150 -0.00698 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00523 51 3S -0.03792 -0.02008 -0.00172 0.00176 0.00000 52 3PX -0.00041 -0.00039 -0.00013 -0.00278 0.00000 53 3PY 0.01662 0.01075 0.00086 -0.00002 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00287 55 4XX 0.01037 0.00830 0.00011 -0.00019 0.00000 56 4YY -0.01030 -0.01008 0.00021 0.00023 0.00000 57 4ZZ 0.00065 0.00123 -0.00014 -0.00028 0.00000 58 4XY 0.00534 0.00028 0.00068 0.00080 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00044 60 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00072 61 9 B 1S -0.00222 -0.00216 -0.00020 0.00000 0.00000 62 2S 0.00161 0.00189 0.00014 0.00000 0.00000 63 2PX -0.00431 -0.00438 -0.00029 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00009 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00238 66 3S 0.00519 0.00413 0.00054 0.00000 0.00000 67 3PX -0.01035 -0.00944 -0.00011 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 0.00102 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00150 70 4XX 0.00111 0.00191 -0.00012 0.00000 0.00000 71 4YY -0.00018 -0.00111 0.00010 0.00000 0.00000 72 4ZZ -0.00036 -0.00017 -0.00002 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00010 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 N 1S -0.05466 -0.00411 -0.00824 0.00000 0.00000 77 2S 0.11138 0.00501 0.01648 0.00000 0.00000 78 2PX -0.29179 -0.19213 -0.01163 0.00000 0.00000 79 2PY 0.00000 0.00001 0.00000 0.01743 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.01815 81 3S 0.11440 0.00484 0.01669 0.00000 0.00000 82 3PX -0.12847 -0.08481 -0.00503 0.00000 0.00000 83 3PY 0.00000 0.00000 0.00000 0.00702 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.01374 85 4XX 0.00830 0.00641 0.00013 0.00000 0.00000 86 4YY -0.00699 -0.00383 -0.00034 0.00000 0.00000 87 4ZZ -0.00703 -0.00251 -0.00066 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00015 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00009 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 11 N 1S -0.00720 -0.00582 0.00030 0.00039 0.00000 92 2S 0.01598 0.01273 -0.00057 -0.00100 0.00000 93 2PX -0.02851 -0.03488 0.00126 0.00218 0.00000 94 2PY -0.00652 -0.01135 -0.00015 0.00040 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00207 96 3S 0.03459 0.02304 0.00038 -0.00006 0.00000 97 3PX -0.02114 -0.02088 0.00017 -0.00003 0.00000 98 3PY -0.00284 -0.00484 -0.00007 0.00060 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00223 100 4XX -0.00141 -0.00108 -0.00001 0.00007 0.00000 101 4YY -0.00069 -0.00079 0.00003 0.00000 0.00000 102 4ZZ 0.00016 0.00025 0.00002 -0.00003 0.00000 103 4XY -0.00070 -0.00130 0.00007 0.00021 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00021 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00002 106 12 N 1S -0.00720 -0.00582 0.00030 -0.00039 0.00000 107 2S 0.01598 0.01273 -0.00057 0.00100 0.00000 108 2PX -0.02851 -0.03488 0.00126 -0.00218 0.00000 109 2PY 0.00652 0.01135 0.00015 0.00040 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00207 111 3S 0.03459 0.02304 0.00038 0.00006 0.00000 112 3PX -0.02114 -0.02088 0.00017 0.00003 0.00000 113 3PY 0.00284 0.00484 0.00007 0.00060 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00223 115 4XX -0.00141 -0.00108 -0.00001 -0.00007 0.00000 116 4YY -0.00069 -0.00079 0.00003 0.00000 0.00000 117 4ZZ 0.00016 0.00025 0.00002 0.00003 0.00000 118 4XY 0.00070 0.00130 -0.00007 0.00021 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00021 120 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00002 21 22 23 24 25 21 5 H 1S 0.21119 22 2S 0.22740 0.26855 23 3PX 0.00425 0.00406 0.00012 24 3PY 0.00737 0.00703 0.00016 0.00030 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00003 26 6 H 1S -0.01649 -0.02798 -0.00022 0.00044 0.00000 27 2S -0.00714 -0.01417 -0.00039 0.00042 0.00000 28 3PX 0.00078 0.00302 -0.00010 -0.00004 0.00000 29 3PY 0.00013 0.00084 0.00001 0.00001 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00009 31 7 B 1S -0.07013 -0.04157 -0.00188 -0.00326 0.00000 32 2S 0.10331 0.06311 0.00316 0.00547 0.00000 33 2PX -0.11130 -0.13277 -0.00014 -0.00445 0.00000 34 2PY -0.19278 -0.22995 -0.00445 -0.00529 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00194 36 3S 0.08994 0.07573 0.00220 0.00381 0.00000 37 3PX -0.02433 -0.01801 -0.00041 -0.00133 0.00000 38 3PY -0.04214 -0.03120 -0.00133 -0.00195 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00107 40 4XX -0.00505 -0.00867 0.00018 -0.00014 0.00000 41 4YY 0.00849 0.01105 -0.00007 0.00033 0.00000 42 4ZZ -0.00229 0.00059 -0.00012 -0.00021 0.00000 43 4XY 0.01354 0.01971 0.00027 0.00017 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00007 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00012 46 8 B 1S -0.00667 -0.00989 -0.00012 0.00008 0.00000 47 2S 0.01332 0.02982 -0.00005 -0.00028 0.00000 48 2PX -0.01548 -0.03641 0.00020 -0.00028 0.00000 49 2PY -0.02189 -0.06269 0.00036 0.00065 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00026 51 3S 0.02014 0.02591 0.00031 0.00038 0.00000 52 3PX -0.01239 -0.02155 -0.00029 -0.00003 0.00000 53 3PY -0.00482 -0.00530 0.00002 -0.00017 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00011 55 4XX 0.00071 -0.00003 0.00009 -0.00001 0.00000 56 4YY -0.00235 -0.00174 -0.00016 -0.00003 0.00000 57 4ZZ -0.00027 -0.00147 0.00002 0.00004 0.00000 58 4XY 0.00165 0.00561 0.00002 -0.00004 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00012 60 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00013 61 9 B 1S -0.00667 -0.00989 0.00013 -0.00007 0.00000 62 2S 0.01332 0.02982 -0.00022 -0.00019 0.00000 63 2PX -0.01122 -0.03609 0.00050 0.00053 0.00000 64 2PY -0.02435 -0.06288 -0.00010 0.00035 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00026 66 3S 0.02015 0.02593 0.00017 0.00045 0.00000 67 3PX 0.00202 0.00617 -0.00019 0.00007 0.00000 68 3PY -0.01314 -0.02131 0.00002 -0.00026 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00011 70 4XX -0.00282 -0.00552 0.00006 -0.00009 0.00000 71 4YY 0.00118 0.00375 -0.00006 0.00001 0.00000 72 4ZZ -0.00027 -0.00147 0.00002 0.00004 0.00000 73 4XY -0.00070 0.00195 0.00003 -0.00012 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00005 75 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00016 76 10 N 1S 0.00876 0.01323 0.00048 -0.00049 0.00000 77 2S -0.02134 -0.02947 -0.00111 0.00079 0.00000 78 2PX 0.00296 0.01474 -0.00153 -0.00010 0.00000 79 2PY 0.04278 0.12295 0.00060 -0.00207 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00292 81 3S -0.03499 -0.04890 -0.00120 0.00055 0.00000 82 3PX 0.01127 0.01569 -0.00044 0.00039 0.00000 83 3PY 0.01999 0.05760 0.00018 -0.00091 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00212 85 4XX -0.00395 -0.00482 0.00001 -0.00016 0.00000 86 4YY 0.00645 0.00722 0.00009 0.00021 0.00000 87 4ZZ 0.00040 0.00102 0.00000 -0.00004 0.00000 88 4XY 0.00221 0.00390 0.00001 0.00002 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00003 90 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00004 91 11 N 1S 0.00004 0.00098 0.00005 0.00008 0.00000 92 2S 0.00001 -0.00326 -0.00007 -0.00012 0.00000 93 2PX 0.00034 0.00529 -0.00048 0.00053 0.00000 94 2PY 0.00059 0.00915 0.00053 0.00013 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00154 96 3S 0.00589 0.01242 -0.00011 -0.00020 0.00000 97 3PX 0.00198 0.00408 -0.00030 0.00037 0.00000 98 3PY 0.00343 0.00707 0.00037 0.00013 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00140 100 4XX -0.00061 -0.00132 0.00000 0.00000 0.00000 101 4YY 0.00027 0.00120 -0.00001 0.00000 0.00000 102 4ZZ 0.00030 -0.00014 0.00002 0.00003 0.00000 103 4XY 0.00088 0.00251 0.00000 -0.00001 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00001 105 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00002 106 12 N 1S 0.00876 0.01324 -0.00066 0.00017 0.00000 107 2S -0.02134 -0.02947 0.00124 -0.00057 0.00000 108 2PX 0.03557 0.09912 -0.00215 0.00024 0.00000 109 2PY 0.02395 0.07424 -0.00046 -0.00145 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00292 111 3S -0.03499 -0.04892 0.00108 -0.00076 0.00000 112 3PX 0.01168 0.04205 -0.00104 -0.00017 0.00000 113 3PY 0.01976 0.04238 0.00004 -0.00031 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00212 115 4XX 0.00219 0.00129 0.00006 0.00011 0.00000 116 4YY 0.00031 0.00111 -0.00006 0.00000 0.00000 117 4ZZ 0.00040 0.00102 -0.00004 -0.00002 0.00000 118 4XY 0.00631 0.00797 0.00015 0.00014 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00005 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 6 H 1S 0.21647 27 2S 0.12060 0.07785 28 3PX -0.00623 -0.00255 0.00068 29 3PY 0.01079 0.00442 -0.00021 0.00093 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00058 31 7 B 1S 0.01391 0.01362 0.00135 0.00073 0.00000 32 2S -0.02703 -0.02178 -0.00380 -0.00178 0.00000 33 2PX -0.04119 -0.05270 -0.00900 -0.00226 0.00000 34 2PY 0.00453 0.00715 0.00200 -0.00046 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00523 36 3S -0.03792 -0.02008 -0.00066 -0.00237 0.00000 37 3PX -0.01419 -0.00911 -0.00088 -0.00130 0.00000 38 3PY -0.00866 -0.00571 0.00235 0.00073 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00287 40 4XX -0.00113 -0.00527 -0.00098 0.00024 0.00000 41 4YY 0.00120 0.00349 0.00078 0.00002 0.00000 42 4ZZ 0.00065 0.00123 0.00031 0.00002 0.00000 43 4XY -0.01300 -0.00933 0.00031 -0.00016 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00085 45 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00002 46 8 B 1S -0.00222 -0.00216 0.00010 -0.00017 0.00000 47 2S 0.00161 0.00189 -0.00007 0.00012 0.00000 48 2PX 0.00215 0.00219 -0.00001 0.00016 0.00000 49 2PY -0.00373 -0.00379 0.00016 -0.00020 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00238 51 3S 0.00519 0.00413 -0.00027 0.00047 0.00000 52 3PX 0.00517 0.00472 0.00074 0.00049 0.00000 53 3PY -0.00896 -0.00817 0.00049 0.00018 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00150 55 4XX 0.00014 -0.00036 -0.00009 0.00000 0.00000 56 4YY 0.00079 0.00115 0.00010 -0.00002 0.00000 57 4ZZ -0.00036 -0.00017 0.00001 -0.00002 0.00000 58 4XY -0.00065 -0.00151 -0.00001 0.00012 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 61 9 B 1S 0.01391 0.01362 -0.00131 -0.00080 0.00000 62 2S -0.02703 -0.02178 0.00344 0.00240 0.00000 63 2PX 0.01667 0.02016 -0.00271 -0.00163 0.00000 64 2PY 0.03793 0.04922 -0.00589 -0.00675 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00523 66 3S -0.03793 -0.02009 0.00238 -0.00061 0.00000 67 3PX 0.01460 0.00951 0.00078 0.00139 0.00000 68 3PY 0.00796 0.00504 -0.00226 -0.00093 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00287 70 4XX -0.00914 -0.00570 -0.00025 -0.00052 0.00000 71 4YY 0.00921 0.00391 0.00012 0.00082 0.00000 72 4ZZ 0.00065 0.00123 -0.00017 -0.00026 0.00000 73 4XY -0.00766 -0.00905 0.00034 0.00065 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00040 75 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00075 76 10 N 1S -0.00720 -0.00582 -0.00049 0.00007 0.00000 77 2S 0.01598 0.01273 0.00115 0.00001 0.00000 78 2PX 0.01990 0.02727 0.00149 0.00028 0.00000 79 2PY -0.02143 -0.02453 -0.00205 0.00016 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00207 81 3S 0.03459 0.02304 -0.00014 0.00036 0.00000 82 3PX 0.01303 0.01463 0.00045 0.00023 0.00000 83 3PY -0.01689 -0.01566 0.00019 0.00032 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00223 85 4XX -0.00139 -0.00183 -0.00018 -0.00003 0.00000 86 4YY -0.00071 -0.00003 0.00011 0.00001 0.00000 87 4ZZ 0.00016 0.00025 0.00002 0.00003 0.00000 88 4XY 0.00071 0.00080 0.00013 0.00006 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00009 90 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00019 91 11 N 1S -0.00720 -0.00582 0.00019 0.00046 0.00000 92 2S 0.01598 0.01273 -0.00059 -0.00099 0.00000 93 2PX 0.00861 0.00761 -0.00027 -0.00103 0.00000 94 2PY -0.02795 -0.03588 0.00130 0.00192 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00207 96 3S 0.03459 0.02304 -0.00024 0.00030 0.00000 97 3PX 0.00811 0.00625 0.00053 0.00014 0.00000 98 3PY -0.01973 -0.02051 0.00018 0.00023 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00223 100 4XX -0.00034 0.00011 -0.00011 -0.00010 0.00000 101 4YY -0.00175 -0.00198 0.00016 0.00015 0.00000 102 4ZZ 0.00016 0.00025 -0.00004 0.00000 0.00000 103 4XY 0.00001 -0.00050 0.00003 0.00008 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00012 105 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00017 106 12 N 1S -0.05466 -0.00411 0.00412 -0.00714 0.00000 107 2S 0.11138 0.00501 -0.00824 0.01427 0.00000 108 2PX 0.14590 0.09606 0.01016 0.01258 0.00000 109 2PY -0.25270 -0.16639 0.01258 -0.00436 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.01815 111 3S 0.11440 0.00484 -0.00835 0.01446 0.00000 112 3PX 0.06424 0.04240 0.00401 0.00522 0.00000 113 3PY -0.11126 -0.07344 0.00522 -0.00201 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.01374 115 4XX -0.00317 -0.00127 0.00002 -0.00025 0.00000 116 4YY 0.00448 0.00385 0.00009 0.00007 0.00000 117 4ZZ -0.00703 -0.00251 0.00033 -0.00057 0.00000 118 4XY -0.00765 -0.00512 0.00018 -0.00017 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00004 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00008 31 32 33 34 35 31 7 B 1S 2.04689 32 2S -0.01024 0.20677 33 2PX 0.00582 -0.00078 0.30494 34 2PY 0.01008 -0.00136 0.00951 0.31592 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.10987 36 3S -0.08816 0.10876 -0.02332 -0.04035 0.00000 37 3PX 0.01647 -0.02521 0.05496 -0.00812 0.00000 38 3PY 0.02852 -0.04365 -0.00814 0.04561 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.06059 40 4XX -0.02053 0.00476 0.02563 -0.00273 0.00000 41 4YY -0.02058 0.00330 -0.02369 0.00607 0.00000 42 4ZZ -0.01325 -0.01271 -0.00267 -0.00462 0.00000 43 4XY -0.00005 -0.00145 0.00508 -0.02261 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00408 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00707 46 8 B 1S -0.00307 0.00813 -0.00635 0.01488 0.00000 47 2S 0.00813 -0.01727 0.01460 -0.03283 0.00000 48 2PX -0.00635 0.01461 -0.00731 0.02784 0.00000 49 2PY -0.01488 0.03283 -0.02784 0.04711 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.02058 51 3S 0.00064 0.00243 0.00081 -0.02747 0.00000 52 3PX -0.00080 0.01235 -0.02514 0.04170 0.00000 53 3PY -0.00373 -0.00577 0.00256 0.00036 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00932 55 4XX 0.00164 -0.00307 0.00188 -0.00691 0.00000 56 4YY -0.00141 0.00435 -0.00273 0.01213 0.00000 57 4ZZ -0.00038 0.00112 -0.00123 0.00103 0.00000 58 4XY 0.00201 -0.00477 0.00446 -0.00710 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00588 60 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00729 61 9 B 1S -0.00307 0.00813 0.01606 0.00194 0.00000 62 2S 0.00813 -0.01727 -0.03574 -0.00377 0.00000 63 2PX -0.00971 0.02113 0.03350 -0.00427 0.00000 64 2PY -0.01294 0.02906 0.05140 0.00629 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.02058 66 3S 0.00065 0.00242 -0.02419 -0.01304 0.00000 67 3PX -0.00284 -0.01116 -0.02518 0.00255 0.00000 68 3PY -0.00256 0.00781 0.04168 0.00040 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00934 70 4XX -0.00215 0.00607 0.01345 0.00208 0.00000 71 4YY 0.00239 -0.00480 -0.00851 -0.00021 0.00000 72 4ZZ -0.00038 0.00112 0.00151 -0.00054 0.00000 73 4XY -0.00052 0.00133 0.00521 0.00292 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00337 75 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00874 76 10 N 1S 0.01774 -0.02448 0.02820 -0.05602 0.00000 77 2S -0.03362 0.04707 -0.06076 0.12060 0.00000 78 2PX -0.04177 0.07093 -0.05183 0.13018 0.00000 79 2PY 0.07805 -0.14103 0.14475 -0.23871 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.16653 81 3S -0.04313 0.04675 -0.04501 0.12999 0.00000 82 3PX -0.02888 0.03711 -0.02854 0.04809 0.00000 83 3PY 0.04014 -0.06392 0.04778 -0.09780 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.12035 85 4XX 0.00176 -0.00323 0.00781 -0.00202 0.00000 86 4YY -0.00209 0.00379 -0.00508 -0.00369 0.00000 87 4ZZ 0.00196 -0.00153 0.00048 -0.00210 0.00000 88 4XY 0.00129 -0.00321 -0.00298 -0.00429 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00164 90 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00225 91 11 N 1S -0.00266 0.00622 0.00328 0.00568 0.00000 92 2S 0.00632 -0.01021 -0.00631 -0.01092 0.00000 93 2PX -0.00365 0.00575 -0.01315 0.01689 0.00000 94 2PY -0.00632 0.00997 0.01689 0.00636 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 -0.07075 96 3S 0.00985 -0.04039 -0.02176 -0.03768 0.00000 97 3PX -0.00160 0.00628 -0.02599 0.01998 0.00000 98 3PY -0.00278 0.01088 0.01998 -0.00292 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 -0.06694 100 4XX -0.00001 0.00161 0.00240 0.00088 0.00000 101 4YY 0.00049 0.00045 -0.00098 0.00158 0.00000 102 4ZZ 0.00018 0.00098 0.00001 0.00002 0.00000 103 4XY 0.00050 -0.00116 0.00040 -0.00149 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00080 105 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00138 106 12 N 1S 0.01774 -0.02448 -0.06262 -0.00359 0.00000 107 2S -0.03362 0.04708 0.13482 0.00768 0.00000 108 2PX 0.08848 -0.15760 -0.31104 -0.00490 0.00000 109 2PY 0.00285 -0.00908 -0.01947 0.02050 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.16654 111 3S -0.04313 0.04676 0.13512 0.02601 0.00000 112 3PX 0.04921 -0.07391 -0.12202 -0.00617 0.00000 113 3PY -0.00494 0.00019 -0.00586 -0.00434 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.12034 115 4XX -0.00210 0.00444 -0.00023 0.00030 0.00000 116 4YY 0.00176 -0.00389 -0.00607 -0.00079 0.00000 117 4ZZ 0.00196 -0.00153 -0.00206 -0.00063 0.00000 118 4XY -0.00128 0.00190 0.00139 -0.00837 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00277 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00030 36 37 38 39 40 36 3S 0.07624 37 3PX -0.01484 0.02057 38 3PY -0.02569 0.00212 0.02302 39 3PZ 0.00000 0.00000 0.00000 0.03348 40 4XX 0.00022 0.00187 -0.00246 0.00000 0.00350 41 4YY 0.00383 -0.00252 0.00134 0.00000 -0.00263 42 4ZZ -0.00488 0.00113 0.00195 0.00000 -0.00041 43 4XY 0.00361 0.00219 -0.00001 0.00000 0.00047 44 4XZ 0.00000 0.00000 0.00000 0.00222 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00385 0.00000 46 8 B 1S 0.00065 -0.00080 0.00374 0.00000 0.00164 47 2S 0.00242 0.01235 0.00576 0.00000 -0.00308 48 2PX 0.00080 -0.02515 -0.00257 0.00000 0.00188 49 2PY 0.02747 -0.04170 0.00037 0.00000 0.00691 50 2PZ 0.00000 0.00000 0.00000 0.00934 0.00000 51 3S 0.01410 0.00131 0.00069 0.00000 -0.00174 52 3PX 0.00132 -0.01214 0.00327 0.00000 -0.00140 53 3PY -0.00070 -0.00327 0.00398 0.00000 0.00114 54 3PZ 0.00000 0.00000 0.00000 0.00405 0.00000 55 4XX -0.00174 -0.00140 -0.00115 0.00000 0.00072 56 4YY 0.00149 0.00165 0.00150 0.00000 -0.00101 57 4ZZ 0.00050 -0.00111 -0.00041 0.00000 0.00020 58 4XY -0.00362 0.00418 0.00005 0.00000 -0.00018 59 4XZ 0.00000 0.00000 0.00000 -0.00350 0.00000 60 4YZ 0.00000 0.00000 0.00000 -0.00397 0.00000 61 9 B 1S 0.00064 0.00363 0.00117 0.00000 0.00086 62 2S 0.00243 -0.00118 0.01358 0.00000 -0.00108 63 2PX 0.02338 0.01315 -0.01959 0.00000 -0.00265 64 2PY 0.01443 0.01955 -0.03793 0.00000 0.00051 65 2PZ 0.00000 0.00000 0.00000 0.00932 0.00000 66 3S 0.01410 -0.00005 0.00149 0.00000 -0.00203 67 3PX -0.00125 -0.00005 0.00371 0.00000 -0.00277 68 3PY 0.00079 0.01025 -0.00811 0.00000 0.00304 69 3PZ 0.00000 0.00000 0.00000 0.00405 0.00000 70 4XX 0.00340 0.00181 -0.00154 0.00000 0.00092 71 4YY -0.00365 -0.00163 0.00194 0.00000 -0.00017 72 4ZZ 0.00050 0.00019 -0.00116 0.00000 -0.00013 73 4XY -0.00019 -0.00064 0.00380 0.00000 0.00109 74 4XZ 0.00000 0.00000 0.00000 -0.00169 0.00000 75 4YZ 0.00000 0.00000 0.00000 -0.00502 0.00000 76 10 N 1S 0.00421 -0.00132 0.00225 0.00000 0.00302 77 2S -0.01331 0.00389 -0.00398 0.00000 -0.00639 78 2PX 0.05244 0.00577 0.02556 0.00000 -0.01885 79 2PY -0.05764 0.08169 0.00073 0.00000 0.00247 80 2PZ 0.00000 0.00000 0.00000 0.09131 0.00000 81 3S -0.01798 0.00646 -0.00651 0.00000 -0.00559 82 3PX 0.02806 0.00051 0.00841 0.00000 -0.00836 83 3PY -0.02542 0.03115 0.00511 0.00000 0.00001 84 3PZ 0.00000 0.00000 0.00000 0.06625 0.00000 85 4XX -0.00280 0.00062 -0.00036 0.00000 0.00107 86 4YY 0.00406 -0.00110 -0.00032 0.00000 -0.00047 87 4ZZ 0.00057 -0.00004 0.00067 0.00000 -0.00012 88 4XY -0.00106 0.00021 0.00025 0.00000 -0.00042 89 4XZ 0.00000 0.00000 0.00000 0.00086 0.00000 90 4YZ 0.00000 0.00000 0.00000 -0.00129 0.00000 91 11 N 1S 0.00056 0.00078 0.00135 0.00000 -0.00010 92 2S -0.00030 -0.00210 -0.00364 0.00000 0.00036 93 2PX 0.00544 0.01862 -0.00188 0.00000 -0.00144 94 2PY 0.00939 -0.00189 0.01643 0.00000 0.00145 95 2PZ 0.00000 0.00000 0.00000 -0.04494 0.00000 96 3S -0.01693 -0.00116 -0.00203 0.00000 -0.00054 97 3PX 0.00395 0.00174 0.00238 0.00000 -0.00206 98 3PY 0.00683 0.00237 0.00447 0.00000 0.00152 99 3PZ 0.00000 0.00000 0.00000 -0.04129 0.00000 100 4XX 0.00106 0.00072 -0.00049 0.00000 -0.00006 101 4YY -0.00004 -0.00034 0.00114 0.00000 0.00010 102 4ZZ 0.00020 -0.00024 -0.00042 0.00000 0.00002 103 4XY -0.00110 0.00095 0.00048 0.00000 -0.00014 104 4XZ 0.00000 0.00000 0.00000 -0.00042 0.00000 105 4YZ 0.00000 0.00000 0.00000 -0.00072 0.00000 106 12 N 1S 0.00422 0.00261 -0.00001 0.00000 -0.01101 107 2S -0.01334 -0.00541 0.00136 0.00000 0.02415 108 2PX -0.07610 -0.04442 0.05273 0.00000 -0.02690 109 2PY 0.01659 -0.00343 0.05095 0.00000 0.00126 110 2PZ 0.00000 0.00000 0.00000 0.09126 0.00000 111 3S -0.01800 -0.00887 0.00232 0.00000 0.02599 112 3PX -0.03603 -0.01316 0.02326 0.00000 -0.01161 113 3PY 0.01159 0.00052 0.01879 0.00000 0.00082 114 3PZ 0.00000 0.00000 0.00000 0.06620 0.00000 115 4XX 0.00314 -0.00003 -0.00097 0.00000 -0.00021 116 4YY -0.00188 -0.00031 0.00022 0.00000 -0.00070 117 4ZZ 0.00057 0.00060 0.00030 0.00000 -0.00057 118 4XY 0.00290 0.00050 -0.00059 0.00000 0.00024 119 4XZ 0.00000 0.00000 0.00000 -0.00155 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00010 0.00000 41 42 43 44 45 41 4YY 0.00350 42 4ZZ 0.00000 0.00100 43 4XY -0.00046 0.00041 0.00347 44 4XZ 0.00000 0.00000 0.00000 0.00145 45 4YZ 0.00000 0.00000 0.00000 -0.00045 0.00092 46 8 B 1S -0.00141 -0.00038 -0.00201 0.00000 0.00000 47 2S 0.00435 0.00112 0.00477 0.00000 0.00000 48 2PX -0.00273 -0.00123 -0.00446 0.00000 0.00000 49 2PY -0.01213 -0.00103 -0.00710 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 -0.00589 0.00729 51 3S 0.00149 0.00050 0.00362 0.00000 0.00000 52 3PX 0.00165 -0.00111 -0.00418 0.00000 0.00000 53 3PY -0.00150 0.00042 0.00005 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 -0.00350 0.00397 55 4XX -0.00101 0.00020 0.00018 0.00000 0.00000 56 4YY 0.00174 -0.00044 -0.00054 0.00000 0.00000 57 4ZZ -0.00044 -0.00002 -0.00021 0.00000 0.00000 58 4XY 0.00054 0.00021 0.00048 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00034 -0.00043 60 4YZ 0.00000 0.00000 0.00000 0.00043 -0.00092 61 9 B 1S -0.00063 -0.00038 -0.00253 0.00000 0.00000 62 2S 0.00236 0.00112 0.00610 0.00000 0.00000 63 2PX -0.00144 -0.00028 -0.00905 0.00000 0.00000 64 2PY -0.00386 -0.00158 -0.01046 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00926 -0.00145 66 3S 0.00178 0.00050 0.00343 0.00000 0.00000 67 3PX 0.00234 0.00091 -0.00084 0.00000 0.00000 68 3PY -0.00300 -0.00075 -0.00114 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00519 -0.00105 70 4XX -0.00072 -0.00044 0.00018 0.00000 0.00000 71 4YY 0.00041 0.00020 0.00014 0.00000 0.00000 72 4ZZ -0.00011 -0.00002 -0.00043 0.00000 0.00000 73 4XY -0.00039 -0.00022 0.00124 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 -0.00061 -0.00012 75 4YZ 0.00000 0.00000 0.00000 -0.00098 0.00002 76 10 N 1S -0.00815 0.00298 0.00753 0.00000 0.00000 77 2S 0.01797 -0.00618 -0.01635 0.00000 0.00000 78 2PX 0.02542 -0.00483 -0.00024 0.00000 0.00000 79 2PY -0.00468 0.00956 0.02636 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 -0.01368 0.02277 81 3S 0.01719 -0.00641 -0.01932 0.00000 0.00000 82 3PX 0.01140 -0.00223 -0.00006 0.00000 0.00000 83 3PY -0.00107 0.00432 0.01179 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 -0.01134 0.01702 85 4XX -0.00129 0.00014 0.00008 0.00000 0.00000 86 4YY 0.00054 -0.00008 0.00058 0.00000 0.00000 87 4ZZ -0.00024 0.00019 0.00048 0.00000 0.00000 88 4XY 0.00030 0.00026 0.00032 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00008 0.00014 90 4YZ 0.00000 0.00000 0.00000 -0.00025 0.00001 91 11 N 1S 0.00009 -0.00012 0.00019 0.00000 0.00000 92 2S -0.00037 0.00010 -0.00073 0.00000 0.00000 93 2PX 0.00178 -0.00037 -0.00133 0.00000 0.00000 94 2PY -0.00086 -0.00063 0.00032 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00007 0.00012 96 3S -0.00026 0.00215 0.00028 0.00000 0.00000 97 3PX 0.00246 -0.00042 -0.00136 0.00000 0.00000 98 3PY -0.00083 -0.00072 0.00104 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 -0.00050 -0.00085 100 4XX 0.00007 -0.00010 -0.00016 0.00000 0.00000 101 4YY 0.00008 -0.00006 0.00027 0.00000 0.00000 102 4ZZ -0.00005 -0.00004 -0.00007 0.00000 0.00000 103 4XY 0.00030 0.00004 0.00024 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00029 -0.00026 105 4YZ 0.00000 0.00000 0.00000 -0.00026 -0.00001 106 12 N 1S 0.00587 0.00298 -0.00182 0.00000 0.00000 107 2S -0.01257 -0.00617 0.00401 0.00000 0.00000 108 2PX 0.02170 0.01069 -0.00269 0.00000 0.00000 109 2PY 0.00333 0.00060 0.02386 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.02656 -0.00046 111 3S -0.01439 -0.00641 0.00173 0.00000 0.00000 112 3PX 0.00917 0.00485 -0.00029 0.00000 0.00000 113 3PY 0.00129 0.00023 0.01121 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.02042 -0.00131 115 4XX 0.00030 -0.00022 -0.00009 0.00000 0.00000 116 4YY 0.00046 0.00028 -0.00027 0.00000 0.00000 117 4ZZ 0.00021 0.00019 0.00018 0.00000 0.00000 118 4XY -0.00016 0.00002 0.00123 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00007 -0.00025 120 4YZ 0.00000 0.00000 0.00000 0.00014 0.00001 46 47 48 49 50 46 8 B 1S 2.04689 47 2S -0.01024 0.20677 48 2PX 0.00582 -0.00079 0.30494 49 2PY -0.01008 0.00136 -0.00952 0.31592 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.10987 51 3S -0.08816 0.10876 -0.02328 0.04037 0.00000 52 3PX 0.01646 -0.02520 0.05499 0.00812 0.00000 53 3PY -0.02852 0.04366 0.00810 0.04559 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.06059 55 4XX -0.02053 0.00476 0.02563 0.00273 0.00000 56 4YY -0.02058 0.00330 -0.02369 -0.00607 0.00000 57 4ZZ -0.01325 -0.01271 -0.00267 0.00462 0.00000 58 4XY 0.00005 0.00145 -0.00508 -0.02261 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00408 60 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00707 61 9 B 1S -0.00307 0.00813 0.01606 -0.00194 0.00000 62 2S 0.00813 -0.01727 -0.03573 0.00377 0.00000 63 2PX -0.00971 0.02113 0.03350 0.00427 0.00000 64 2PY 0.01294 -0.02906 -0.05141 0.00629 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.02058 66 3S 0.00064 0.00243 -0.02419 0.01303 0.00000 67 3PX -0.00283 -0.01117 -0.02518 -0.00254 0.00000 68 3PY 0.00256 -0.00781 -0.04168 0.00040 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00932 70 4XX -0.00215 0.00607 0.01346 -0.00208 0.00000 71 4YY 0.00239 -0.00479 -0.00851 0.00021 0.00000 72 4ZZ -0.00038 0.00112 0.00151 0.00054 0.00000 73 4XY 0.00052 -0.00133 -0.00521 0.00292 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00337 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00874 76 10 N 1S 0.01774 -0.02448 0.02820 0.05602 0.00000 77 2S -0.03362 0.04708 -0.06076 -0.12059 0.00000 78 2PX -0.04177 0.07094 -0.05183 -0.13018 0.00000 79 2PY -0.07805 0.14103 -0.14475 -0.23871 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.16654 81 3S -0.04313 0.04676 -0.04503 -0.13002 0.00000 82 3PX -0.02889 0.03712 -0.02855 -0.04811 0.00000 83 3PY -0.04014 0.06392 -0.04779 -0.09781 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.12034 85 4XX 0.00176 -0.00323 0.00782 0.00202 0.00000 86 4YY -0.00209 0.00379 -0.00508 0.00369 0.00000 87 4ZZ 0.00196 -0.00153 0.00048 0.00210 0.00000 88 4XY -0.00129 0.00321 0.00298 -0.00429 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00164 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00225 91 11 N 1S 0.01774 -0.02448 -0.06262 0.00359 0.00000 92 2S -0.03362 0.04707 0.13482 -0.00768 0.00000 93 2PX 0.08848 -0.15760 -0.31104 0.00490 0.00000 94 2PY -0.00285 0.00908 0.01947 0.02050 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.16653 96 3S -0.04313 0.04675 0.13508 -0.02602 0.00000 97 3PX 0.04921 -0.07391 -0.12200 0.00618 0.00000 98 3PY 0.00494 -0.00018 0.00587 -0.00434 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.12035 100 4XX -0.00210 0.00444 -0.00023 -0.00030 0.00000 101 4YY 0.00176 -0.00389 -0.00607 0.00079 0.00000 102 4ZZ 0.00196 -0.00153 -0.00206 0.00063 0.00000 103 4XY 0.00128 -0.00190 -0.00139 -0.00837 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00277 105 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00030 106 12 N 1S -0.00266 0.00622 0.00328 -0.00568 0.00000 107 2S 0.00632 -0.01021 -0.00630 0.01092 0.00000 108 2PX -0.00365 0.00576 -0.01315 -0.01689 0.00000 109 2PY 0.00632 -0.00996 -0.01689 0.00636 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 -0.07075 111 3S 0.00985 -0.04039 -0.02175 0.03768 0.00000 112 3PX -0.00160 0.00628 -0.02599 -0.01998 0.00000 113 3PY 0.00278 -0.01087 -0.01998 -0.00292 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 -0.06694 115 4XX -0.00001 0.00161 0.00240 -0.00088 0.00000 116 4YY 0.00049 0.00045 -0.00098 -0.00158 0.00000 117 4ZZ 0.00018 0.00098 0.00001 -0.00002 0.00000 118 4XY -0.00050 0.00116 -0.00040 -0.00149 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00080 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00138 51 52 53 54 55 51 3S 0.07624 52 3PX -0.01483 0.02057 53 3PY 0.02569 -0.00212 0.02302 54 3PZ 0.00000 0.00000 0.00000 0.03348 55 4XX 0.00022 0.00187 0.00246 0.00000 0.00350 56 4YY 0.00383 -0.00252 -0.00133 0.00000 -0.00263 57 4ZZ -0.00488 0.00113 -0.00195 0.00000 -0.00041 58 4XY -0.00361 -0.00219 0.00000 0.00000 -0.00047 59 4XZ 0.00000 0.00000 0.00000 0.00222 0.00000 60 4YZ 0.00000 0.00000 0.00000 -0.00385 0.00000 61 9 B 1S 0.00065 0.00364 -0.00118 0.00000 0.00086 62 2S 0.00242 -0.00118 -0.01357 0.00000 -0.00108 63 2PX 0.02339 0.01316 0.01958 0.00000 -0.00265 64 2PY -0.01443 -0.01954 -0.03793 0.00000 -0.00051 65 2PZ 0.00000 0.00000 0.00000 0.00934 0.00000 66 3S 0.01410 -0.00006 -0.00148 0.00000 -0.00203 67 3PX -0.00126 -0.00006 -0.00371 0.00000 -0.00277 68 3PY -0.00079 -0.01025 -0.00811 0.00000 -0.00304 69 3PZ 0.00000 0.00000 0.00000 0.00405 0.00000 70 4XX 0.00340 0.00181 0.00154 0.00000 0.00092 71 4YY -0.00365 -0.00163 -0.00194 0.00000 -0.00017 72 4ZZ 0.00050 0.00019 0.00116 0.00000 -0.00013 73 4XY 0.00019 0.00064 0.00380 0.00000 -0.00109 74 4XZ 0.00000 0.00000 0.00000 -0.00169 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00502 0.00000 76 10 N 1S 0.00422 -0.00132 -0.00226 0.00000 0.00302 77 2S -0.01334 0.00388 0.00401 0.00000 -0.00639 78 2PX 0.05242 0.00576 -0.02554 0.00000 -0.01885 79 2PY 0.05761 -0.08170 0.00077 0.00000 -0.00248 80 2PZ 0.00000 0.00000 0.00000 0.09126 0.00000 81 3S -0.01800 0.00644 0.00653 0.00000 -0.00559 82 3PX 0.02805 0.00051 -0.00841 0.00000 -0.00836 83 3PY 0.02540 -0.03115 0.00512 0.00000 -0.00001 84 3PZ 0.00000 0.00000 0.00000 0.06620 0.00000 85 4XX -0.00280 0.00062 0.00036 0.00000 0.00107 86 4YY 0.00406 -0.00110 0.00032 0.00000 -0.00047 87 4ZZ 0.00057 -0.00004 -0.00067 0.00000 -0.00012 88 4XY 0.00106 -0.00021 0.00025 0.00000 0.00042 89 4XZ 0.00000 0.00000 0.00000 0.00086 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00129 0.00000 91 11 N 1S 0.00421 0.00261 0.00002 0.00000 -0.01101 92 2S -0.01331 -0.00539 -0.00138 0.00000 0.02415 93 2PX -0.07614 -0.04445 -0.05270 0.00000 -0.02690 94 2PY -0.01659 0.00343 0.05095 0.00000 -0.00125 95 2PZ 0.00000 0.00000 0.00000 0.09131 0.00000 96 3S -0.01798 -0.00886 -0.00234 0.00000 0.02599 97 3PX -0.03604 -0.01317 -0.02325 0.00000 -0.01160 98 3PY -0.01159 -0.00051 0.01879 0.00000 -0.00082 99 3PZ 0.00000 0.00000 0.00000 0.06625 0.00000 100 4XX 0.00314 -0.00003 0.00097 0.00000 -0.00021 101 4YY -0.00188 -0.00031 -0.00022 0.00000 -0.00070 102 4ZZ 0.00057 0.00060 -0.00030 0.00000 -0.00057 103 4XY -0.00290 -0.00050 -0.00059 0.00000 -0.00024 104 4XZ 0.00000 0.00000 0.00000 -0.00155 0.00000 105 4YZ 0.00000 0.00000 0.00000 -0.00010 0.00000 106 12 N 1S 0.00056 0.00078 -0.00135 0.00000 -0.00010 107 2S -0.00030 -0.00210 0.00364 0.00000 0.00036 108 2PX 0.00542 0.01861 0.00190 0.00000 -0.00144 109 2PY -0.00940 0.00188 0.01644 0.00000 -0.00145 110 2PZ 0.00000 0.00000 0.00000 -0.04494 0.00000 111 3S -0.01693 -0.00117 0.00202 0.00000 -0.00054 112 3PX 0.00394 0.00174 -0.00237 0.00000 -0.00206 113 3PY -0.00683 -0.00238 0.00448 0.00000 -0.00152 114 3PZ 0.00000 0.00000 0.00000 -0.04129 0.00000 115 4XX 0.00106 0.00072 0.00049 0.00000 -0.00006 116 4YY -0.00004 -0.00034 -0.00114 0.00000 0.00010 117 4ZZ 0.00020 -0.00024 0.00042 0.00000 0.00002 118 4XY 0.00110 -0.00095 0.00048 0.00000 0.00014 119 4XZ 0.00000 0.00000 0.00000 -0.00042 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00072 0.00000 56 57 58 59 60 56 4YY 0.00350 57 4ZZ 0.00000 0.00100 58 4XY 0.00046 -0.00041 0.00347 59 4XZ 0.00000 0.00000 0.00000 0.00145 60 4YZ 0.00000 0.00000 0.00000 0.00045 0.00092 61 9 B 1S -0.00063 -0.00038 0.00253 0.00000 0.00000 62 2S 0.00236 0.00112 -0.00610 0.00000 0.00000 63 2PX -0.00144 -0.00028 0.00905 0.00000 0.00000 64 2PY 0.00385 0.00158 -0.01046 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00926 0.00145 66 3S 0.00178 0.00050 -0.00343 0.00000 0.00000 67 3PX 0.00234 0.00091 0.00084 0.00000 0.00000 68 3PY 0.00300 0.00075 -0.00114 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00519 0.00105 70 4XX -0.00072 -0.00044 -0.00018 0.00000 0.00000 71 4YY 0.00041 0.00020 -0.00014 0.00000 0.00000 72 4ZZ -0.00011 -0.00002 0.00043 0.00000 0.00000 73 4XY 0.00039 0.00022 0.00124 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 -0.00061 0.00012 75 4YZ 0.00000 0.00000 0.00000 0.00098 0.00002 76 10 N 1S -0.00815 0.00298 -0.00753 0.00000 0.00000 77 2S 0.01797 -0.00617 0.01635 0.00000 0.00000 78 2PX 0.02542 -0.00482 0.00024 0.00000 0.00000 79 2PY 0.00468 -0.00956 0.02636 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 -0.01368 -0.02277 81 3S 0.01719 -0.00641 0.01932 0.00000 0.00000 82 3PX 0.01141 -0.00223 0.00006 0.00000 0.00000 83 3PY 0.00107 -0.00432 0.01179 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 -0.01135 -0.01702 85 4XX -0.00129 0.00014 -0.00008 0.00000 0.00000 86 4YY 0.00054 -0.00008 -0.00058 0.00000 0.00000 87 4ZZ -0.00024 0.00019 -0.00048 0.00000 0.00000 88 4XY -0.00030 -0.00026 0.00032 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00008 -0.00014 90 4YZ 0.00000 0.00000 0.00000 0.00025 0.00001 91 11 N 1S 0.00587 0.00298 0.00182 0.00000 0.00000 92 2S -0.01257 -0.00618 -0.00400 0.00000 0.00000 93 2PX 0.02170 0.01069 0.00269 0.00000 0.00000 94 2PY -0.00333 -0.00060 0.02386 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.02656 0.00046 96 3S -0.01438 -0.00641 -0.00173 0.00000 0.00000 97 3PX 0.00917 0.00485 0.00029 0.00000 0.00000 98 3PY -0.00129 -0.00023 0.01121 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.02042 0.00131 100 4XX 0.00030 -0.00022 0.00009 0.00000 0.00000 101 4YY 0.00046 0.00028 0.00027 0.00000 0.00000 102 4ZZ 0.00021 0.00019 -0.00018 0.00000 0.00000 103 4XY 0.00016 -0.00002 0.00123 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00007 0.00025 105 4YZ 0.00000 0.00000 0.00000 -0.00014 0.00001 106 12 N 1S 0.00009 -0.00012 -0.00019 0.00000 0.00000 107 2S -0.00037 0.00010 0.00073 0.00000 0.00000 108 2PX 0.00178 -0.00036 0.00133 0.00000 0.00000 109 2PY 0.00086 0.00063 0.00032 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00007 -0.00012 111 3S -0.00026 0.00215 -0.00028 0.00000 0.00000 112 3PX 0.00246 -0.00042 0.00136 0.00000 0.00000 113 3PY 0.00083 0.00072 0.00104 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 -0.00049 0.00086 115 4XX 0.00007 -0.00010 0.00016 0.00000 0.00000 116 4YY 0.00008 -0.00006 -0.00027 0.00000 0.00000 117 4ZZ -0.00005 -0.00004 0.00007 0.00000 0.00000 118 4XY -0.00030 -0.00004 0.00024 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00029 0.00026 120 4YZ 0.00000 0.00000 0.00000 0.00026 -0.00001 61 62 63 64 65 61 9 B 1S 2.04689 62 2S -0.01024 0.20677 63 2PX -0.01164 0.00157 0.32142 64 2PY 0.00000 0.00000 0.00000 0.29944 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.10987 66 3S -0.08816 0.10876 0.04661 -0.00003 0.00000 67 3PX -0.03293 0.05041 0.04091 0.00002 0.00000 68 3PY 0.00000 0.00000 0.00001 0.05966 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.06059 70 4XX -0.02061 0.00258 0.01511 0.00000 0.00000 71 4YY -0.02050 0.00548 -0.01897 0.00000 0.00000 72 4ZZ -0.01325 -0.01271 0.00533 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 -0.03141 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00817 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 N 1S -0.00266 0.00622 -0.00656 0.00000 0.00000 77 2S 0.00632 -0.01021 0.01261 0.00000 0.00000 78 2PX 0.00730 -0.01151 0.01611 0.00000 0.00000 79 2PY 0.00000 0.00000 0.00000 -0.02290 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 -0.07075 81 3S 0.00985 -0.04039 0.04351 0.00000 0.00000 82 3PX 0.00321 -0.01256 0.00861 0.00000 0.00000 83 3PY 0.00000 0.00000 0.00000 -0.03753 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 -0.06694 85 4XX 0.00074 -0.00013 -0.00033 0.00000 0.00000 86 4YY -0.00026 0.00219 -0.00251 0.00000 0.00000 87 4ZZ 0.00018 0.00098 -0.00002 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 -0.00219 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00159 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 11 N 1S 0.01774 -0.02448 0.03442 -0.05244 0.00000 92 2S -0.03362 0.04708 -0.07406 0.11292 0.00000 93 2PX -0.04671 0.08667 -0.07294 0.15694 0.00000 94 2PY 0.07520 -0.13195 0.14237 -0.21760 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.16654 96 3S -0.04313 0.04676 -0.09009 0.10401 0.00000 97 3PX -0.02032 0.03679 -0.03897 0.05380 0.00000 98 3PY 0.04509 -0.06410 0.05412 -0.08739 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.12034 100 4XX -0.00017 -0.00038 0.00767 0.00030 0.00000 101 4YY -0.00017 0.00093 -0.00409 -0.00552 0.00000 102 4ZZ 0.00196 -0.00153 0.00158 -0.00147 0.00000 103 4XY 0.00257 -0.00512 -0.00135 -0.00495 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00113 105 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00255 106 12 N 1S 0.01774 -0.02448 0.03442 0.05244 0.00000 107 2S -0.03362 0.04707 -0.07406 -0.11292 0.00000 108 2PX -0.04671 0.08666 -0.07294 -0.15694 0.00000 109 2PY -0.07520 0.13194 -0.14237 -0.21760 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.16653 111 3S -0.04313 0.04675 -0.09007 -0.10397 0.00000 112 3PX -0.02032 0.03679 -0.03897 -0.05381 0.00000 113 3PY -0.04509 0.06410 -0.05412 -0.08737 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.12035 115 4XX -0.00017 -0.00038 0.00767 -0.00030 0.00000 116 4YY -0.00017 0.00093 -0.00409 0.00552 0.00000 117 4ZZ 0.00196 -0.00153 0.00157 0.00147 0.00000 118 4XY -0.00257 0.00512 0.00135 -0.00495 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00113 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00255 66 67 68 69 70 66 3S 0.07624 67 3PX 0.02966 0.02424 68 3PY -0.00001 0.00000 0.01935 69 3PZ 0.00000 0.00000 0.00000 0.03348 70 4XX 0.00563 -0.00044 0.00000 0.00000 0.00281 71 4YY -0.00159 0.00174 0.00000 0.00000 -0.00194 72 4ZZ -0.00488 -0.00226 0.00000 0.00000 0.00020 73 4XY 0.00000 0.00000 -0.00380 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 -0.00444 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 N 1S 0.00056 -0.00156 0.00000 0.00000 0.00019 77 2S -0.00030 0.00420 0.00000 0.00000 -0.00074 78 2PX -0.01085 0.01535 0.00000 0.00000 0.00005 79 2PY 0.00001 -0.00001 0.01970 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 -0.04494 0.00000 81 3S -0.01693 0.00234 0.00001 0.00000 -0.00012 82 3PX -0.00789 0.00585 0.00000 0.00000 -0.00063 83 3PY 0.00001 -0.00001 0.00037 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 -0.04129 0.00000 85 4XX -0.00058 -0.00126 0.00000 0.00000 0.00048 86 4YY 0.00161 0.00051 0.00000 0.00000 -0.00027 87 4ZZ 0.00020 0.00049 0.00000 0.00000 -0.00009 88 4XY 0.00000 0.00000 -0.00116 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00083 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 11 N 1S 0.00422 -0.00130 0.00227 0.00000 0.00029 92 2S -0.01334 0.00153 -0.00537 0.00000 -0.00038 93 2PX 0.02368 0.04845 0.05706 0.00000 -0.02170 94 2PY -0.07420 0.00090 -0.04192 0.00000 -0.00383 95 2PZ 0.00000 0.00000 0.00000 0.09126 0.00000 96 3S -0.01800 0.00243 -0.00884 0.00000 -0.00300 97 3PX 0.00797 0.02110 0.01926 0.00000 -0.01018 98 3PY -0.03700 -0.00348 -0.01547 0.00000 -0.00153 99 3PZ 0.00000 0.00000 0.00000 0.06620 0.00000 100 4XX 0.00155 0.00038 0.00038 0.00000 0.00065 101 4YY -0.00029 0.00044 -0.00030 0.00000 -0.00058 102 4ZZ 0.00057 -0.00056 0.00037 0.00000 0.00015 103 4XY -0.00396 -0.00058 -0.00078 0.00000 -0.00050 104 4XZ 0.00000 0.00000 0.00000 0.00069 0.00000 105 4YZ 0.00000 0.00000 0.00000 -0.00139 0.00000 106 12 N 1S 0.00421 -0.00129 -0.00227 0.00000 0.00029 107 2S -0.01331 0.00151 0.00536 0.00000 -0.00039 108 2PX 0.02370 0.04843 -0.05706 0.00000 -0.02170 109 2PY 0.07424 -0.00093 -0.04194 0.00000 0.00383 110 2PZ 0.00000 0.00000 0.00000 0.09131 0.00000 111 3S -0.01798 0.00241 0.00885 0.00000 -0.00300 112 3PX 0.00798 0.02109 -0.01926 0.00000 -0.01018 113 3PY 0.03701 0.00347 -0.01547 0.00000 0.00153 114 3PZ 0.00000 0.00000 0.00000 0.06625 0.00000 115 4XX 0.00155 0.00038 -0.00038 0.00000 0.00065 116 4YY -0.00029 0.00044 0.00030 0.00000 -0.00058 117 4ZZ 0.00057 -0.00056 -0.00037 0.00000 0.00015 118 4XY 0.00396 0.00057 -0.00078 0.00000 0.00050 119 4XZ 0.00000 0.00000 0.00000 0.00069 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00139 0.00000 71 72 73 74 75 71 4YY 0.00280 72 4ZZ -0.00062 0.00100 73 4XY 0.00000 0.00000 0.00440 74 4XZ 0.00000 0.00000 0.00000 0.00066 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00171 76 10 N 1S -0.00020 -0.00012 0.00000 0.00000 0.00000 77 2S 0.00073 0.00010 0.00000 0.00000 0.00000 78 2PX -0.00073 0.00073 0.00000 0.00000 0.00000 79 2PY 0.00000 0.00000 0.00263 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 -0.00014 0.00000 81 3S -0.00068 0.00215 0.00000 0.00000 0.00000 82 3PX -0.00018 0.00084 0.00000 0.00000 0.00000 83 3PY 0.00000 0.00000 0.00340 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00099 0.00000 85 4XX -0.00021 -0.00005 0.00000 0.00000 0.00000 86 4YY 0.00020 -0.00012 0.00000 0.00000 0.00000 87 4ZZ 0.00006 -0.00004 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 -0.00020 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 -0.00016 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00044 91 11 N 1S -0.00543 0.00298 0.00935 0.00000 0.00000 92 2S 0.01196 -0.00617 -0.02036 0.00000 0.00000 93 2PX 0.02033 -0.00586 -0.00339 0.00000 0.00000 94 2PY -0.00296 0.00896 0.02765 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 -0.01288 0.02323 96 3S 0.01460 -0.00641 -0.02105 0.00000 0.00000 97 3PX 0.00957 -0.00263 -0.00061 0.00000 0.00000 98 3PY -0.00163 0.00409 0.01180 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 -0.00907 0.01834 100 4XX -0.00075 0.00017 0.00000 0.00000 0.00000 101 4YY 0.00052 -0.00011 0.00101 0.00000 0.00000 102 4ZZ -0.00051 0.00019 0.00030 0.00000 0.00000 103 4XY 0.00029 0.00024 0.00061 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 -0.00002 -0.00019 105 4YZ 0.00000 0.00000 0.00000 0.00020 0.00011 106 12 N 1S -0.00543 0.00298 -0.00935 0.00000 0.00000 107 2S 0.01196 -0.00618 0.02036 0.00000 0.00000 108 2PX 0.02033 -0.00586 0.00339 0.00000 0.00000 109 2PY 0.00296 -0.00896 0.02765 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 -0.01288 -0.02323 111 3S 0.01460 -0.00641 0.02105 0.00000 0.00000 112 3PX 0.00957 -0.00263 0.00061 0.00000 0.00000 113 3PY 0.00163 -0.00409 0.01180 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 -0.00907 -0.01834 115 4XX -0.00075 0.00017 0.00000 0.00000 0.00000 116 4YY 0.00052 -0.00011 -0.00101 0.00000 0.00000 117 4ZZ -0.00051 0.00019 -0.00030 0.00000 0.00000 118 4XY -0.00029 -0.00024 0.00061 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 -0.00002 0.00019 120 4YZ 0.00000 0.00000 0.00000 -0.00020 0.00011 76 77 78 79 80 76 10 N 1S 2.06025 77 2S -0.11558 0.38289 78 2PX -0.01078 0.02366 0.49045 79 2PY 0.00000 0.00000 0.00000 0.55383 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.57227 81 3S -0.18121 0.39144 0.02617 0.00003 0.00000 82 3PX -0.00450 0.01044 0.21451 0.00002 0.00000 83 3PY 0.00000 0.00000 0.00000 0.22753 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.43242 85 4XX -0.01435 -0.00542 -0.01526 0.00000 0.00000 86 4YY -0.01528 -0.00461 0.00845 0.00000 0.00000 87 4ZZ -0.01098 -0.01247 0.00495 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00611 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00292 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 11 N 1S -0.00317 0.00720 0.01266 0.00516 0.00000 92 2S 0.00720 -0.01574 -0.02811 -0.01637 0.00000 93 2PX -0.01080 0.02824 0.03774 0.01915 0.00000 94 2PY -0.00838 0.01616 0.01586 0.01752 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 -0.05834 96 3S 0.00588 -0.01318 -0.05888 0.01923 0.00000 97 3PX -0.00397 0.01133 0.02989 -0.01936 0.00000 98 3PY -0.00433 0.00872 0.00884 0.01939 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 -0.06531 100 4XX -0.00121 0.00220 0.00375 0.00202 0.00000 101 4YY -0.00031 0.00065 0.00098 -0.00079 0.00000 102 4ZZ 0.00012 -0.00015 -0.00038 -0.00130 0.00000 103 4XY -0.00175 0.00360 0.00305 0.00702 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00657 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00059 106 12 N 1S -0.00317 0.00720 0.01266 -0.00517 0.00000 107 2S 0.00720 -0.01574 -0.02811 0.01637 0.00000 108 2PX -0.01080 0.02824 0.03774 -0.01915 0.00000 109 2PY 0.00838 -0.01616 -0.01586 0.01752 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 -0.05834 111 3S 0.00588 -0.01320 -0.05889 -0.01923 0.00000 112 3PX -0.00397 0.01134 0.02989 0.01936 0.00000 113 3PY 0.00433 -0.00872 -0.00885 0.01940 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 -0.06533 115 4XX -0.00121 0.00220 0.00375 -0.00202 0.00000 116 4YY -0.00031 0.00065 0.00099 0.00079 0.00000 117 4ZZ 0.00012 -0.00015 -0.00038 0.00130 0.00000 118 4XY 0.00175 -0.00360 -0.00305 0.00702 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00657 120 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00059 81 82 83 84 85 81 3S 0.41249 82 3PX 0.01225 0.09538 83 3PY 0.00002 0.00001 0.09707 84 3PZ 0.00000 0.00000 0.00000 0.32853 85 4XX -0.00450 -0.00711 0.00000 0.00000 0.00093 86 4YY -0.00542 0.00420 0.00000 0.00000 -0.00033 87 4ZZ -0.01232 0.00211 0.00000 0.00000 0.00010 88 4XY 0.00000 0.00000 0.00295 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00195 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 11 N 1S 0.00588 0.00573 0.00128 0.00000 -0.00185 92 2S -0.01320 -0.01322 -0.00546 0.00000 0.00374 93 2PX 0.01279 0.01747 -0.01218 0.00000 -0.00647 94 2PY 0.06061 0.01602 0.03182 0.00000 -0.00085 95 2PZ 0.00000 0.00000 0.00000 -0.06533 0.00000 96 3S -0.01042 -0.02658 0.01042 0.00000 0.00442 97 3PX 0.00426 0.01339 -0.01494 0.00000 -0.00325 98 3PY 0.02823 0.00755 0.01765 0.00000 -0.00020 99 3PZ 0.00000 0.00000 0.00000 -0.06432 0.00000 100 4XX 0.00268 0.00172 0.00071 0.00000 -0.00012 101 4YY 0.00019 0.00045 0.00000 0.00000 -0.00014 102 4ZZ -0.00045 -0.00019 -0.00080 0.00000 -0.00004 103 4XY 0.00482 0.00138 0.00338 0.00000 -0.00009 104 4XZ 0.00000 0.00000 0.00000 -0.00501 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00078 0.00000 106 12 N 1S 0.00588 0.00573 -0.00128 0.00000 -0.00185 107 2S -0.01318 -0.01321 0.00546 0.00000 0.00374 108 2PX 0.01278 0.01746 0.01219 0.00000 -0.00647 109 2PY -0.06061 -0.01602 0.03182 0.00000 0.00085 110 2PZ 0.00000 0.00000 0.00000 -0.06531 0.00000 111 3S -0.01042 -0.02658 -0.01043 0.00000 0.00442 112 3PX 0.00426 0.01339 0.01494 0.00000 -0.00325 113 3PY -0.02823 -0.00755 0.01765 0.00000 0.00020 114 3PZ 0.00000 0.00000 0.00000 -0.06432 0.00000 115 4XX 0.00268 0.00172 -0.00071 0.00000 -0.00012 116 4YY 0.00019 0.00045 0.00000 0.00000 -0.00014 117 4ZZ -0.00045 -0.00019 0.00080 0.00000 -0.00004 118 4XY -0.00482 -0.00138 0.00338 0.00000 0.00009 119 4XZ 0.00000 0.00000 0.00000 -0.00501 0.00000 120 4YZ 0.00000 0.00000 0.00000 -0.00078 0.00000 86 87 88 89 90 86 4YY 0.00075 87 4ZZ 0.00036 0.00060 88 4XY 0.00000 0.00000 0.00025 89 4XZ 0.00000 0.00000 0.00000 0.00005 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00011 91 11 N 1S 0.00033 0.00012 -0.00132 0.00000 0.00000 92 2S -0.00089 -0.00015 0.00257 0.00000 0.00000 93 2PX 0.00304 0.00132 -0.00571 0.00000 0.00000 94 2PY -0.00264 -0.00032 -0.00006 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00278 0.00599 96 3S -0.00156 -0.00045 0.00366 0.00000 0.00000 97 3PX 0.00155 0.00079 -0.00243 0.00000 0.00000 98 3PY -0.00132 -0.00023 -0.00012 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00183 0.00473 100 4XX 0.00004 -0.00005 0.00000 0.00000 0.00000 101 4YY 0.00007 0.00002 -0.00014 0.00000 0.00000 102 4ZZ 0.00002 0.00000 -0.00007 0.00000 0.00000 103 4XY -0.00016 -0.00006 0.00009 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 -0.00003 -0.00005 105 4YZ 0.00000 0.00000 0.00000 -0.00004 0.00003 106 12 N 1S 0.00033 0.00012 0.00132 0.00000 0.00000 107 2S -0.00089 -0.00015 -0.00257 0.00000 0.00000 108 2PX 0.00304 0.00132 0.00572 0.00000 0.00000 109 2PY 0.00264 0.00032 -0.00006 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00278 -0.00599 111 3S -0.00156 -0.00045 -0.00366 0.00000 0.00000 112 3PX 0.00155 0.00079 0.00243 0.00000 0.00000 113 3PY 0.00132 0.00023 -0.00012 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00183 -0.00473 115 4XX 0.00004 -0.00005 0.00000 0.00000 0.00000 116 4YY 0.00007 0.00002 0.00014 0.00000 0.00000 117 4ZZ 0.00002 0.00000 0.00007 0.00000 0.00000 118 4XY 0.00016 0.00006 0.00009 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 -0.00003 0.00005 120 4YZ 0.00000 0.00000 0.00000 0.00004 0.00003 91 92 93 94 95 91 11 N 1S 2.06025 92 2S -0.11558 0.38289 93 2PX 0.00539 -0.01184 0.53799 94 2PY 0.00933 -0.02049 -0.02744 0.50629 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.57227 96 3S -0.18121 0.39144 -0.01306 -0.02268 0.00000 97 3PX 0.00225 -0.00522 0.22427 -0.00564 0.00000 98 3PY 0.00390 -0.00904 -0.00565 0.21777 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.43242 100 4XX -0.01505 -0.00481 -0.00523 0.00011 0.00000 101 4YY -0.01458 -0.00522 0.00863 0.00579 0.00000 102 4ZZ -0.01098 -0.01247 -0.00247 -0.00428 0.00000 103 4XY 0.00046 -0.00040 0.00328 0.01179 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00146 105 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00253 106 12 N 1S -0.00317 0.00720 -0.00186 -0.01354 0.00000 107 2S 0.00720 -0.01574 -0.00012 0.03253 0.00000 108 2PX -0.00186 -0.00012 0.00741 0.00164 0.00000 109 2PY 0.01354 -0.03253 -0.00164 0.04784 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 -0.05834 111 3S 0.00588 -0.01318 0.04610 0.04137 0.00000 112 3PX -0.00176 0.00188 0.02657 -0.00693 0.00000 113 3PY 0.00560 -0.01417 0.02128 0.02271 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 -0.06531 115 4XX 0.00078 -0.00166 -0.00433 0.00321 0.00000 116 4YY -0.00230 0.00451 0.00303 -0.00792 0.00000 117 4ZZ 0.00012 -0.00015 -0.00094 0.00098 0.00000 118 4XY 0.00043 -0.00103 -0.00175 0.00118 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00380 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00540 96 97 98 99 100 96 3S 0.41249 97 3PX -0.00611 0.09664 98 3PY -0.01062 -0.00073 0.09581 99 3PZ 0.00000 0.00000 0.00000 0.32853 100 4XX -0.00519 -0.00260 -0.00009 0.00000 0.00049 101 4YY -0.00473 0.00405 0.00260 0.00000 -0.00003 102 4ZZ -0.01232 -0.00105 -0.00182 0.00000 0.00030 103 4XY 0.00046 0.00155 0.00563 0.00000 -0.00015 104 4XZ 0.00000 0.00000 0.00000 -0.00097 0.00000 105 4YZ 0.00000 0.00000 0.00000 -0.00169 0.00000 106 12 N 1S 0.00588 -0.00176 -0.00561 0.00000 0.00078 107 2S -0.01320 0.00188 0.01418 0.00000 -0.00166 108 2PX 0.04609 0.02657 -0.02127 0.00000 -0.00433 109 2PY -0.04138 0.00693 0.02272 0.00000 -0.00321 110 2PZ 0.00000 0.00000 0.00000 -0.06533 0.00000 111 3S -0.01042 0.02232 0.01781 0.00000 -0.00280 112 3PX 0.02232 0.01979 -0.01125 0.00000 -0.00191 113 3PY -0.01780 0.01125 0.01126 0.00000 -0.00141 114 3PZ 0.00000 0.00000 0.00000 -0.06432 0.00000 115 4XX -0.00280 -0.00191 0.00141 0.00000 0.00025 116 4YY 0.00567 0.00144 -0.00364 0.00000 -0.00013 117 4ZZ -0.00045 -0.00060 0.00057 0.00000 0.00005 118 4XY -0.00116 -0.00113 0.00072 0.00000 0.00004 119 4XZ 0.00000 0.00000 0.00000 0.00318 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00395 0.00000 101 102 103 104 105 101 4YY 0.00058 102 4ZZ 0.00016 0.00060 103 4XY 0.00024 -0.00013 0.00065 104 4XZ 0.00000 0.00000 0.00000 0.00010 105 4YZ 0.00000 0.00000 0.00000 -0.00003 0.00007 106 12 N 1S -0.00230 0.00012 -0.00043 0.00000 0.00000 107 2S 0.00451 -0.00015 0.00103 0.00000 0.00000 108 2PX 0.00303 -0.00094 0.00175 0.00000 0.00000 109 2PY 0.00793 -0.00098 0.00118 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00380 -0.00540 111 3S 0.00567 -0.00045 0.00116 0.00000 0.00000 112 3PX 0.00144 -0.00060 0.00113 0.00000 0.00000 113 3PY 0.00364 -0.00057 0.00072 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00318 -0.00395 115 4XX -0.00013 0.00005 -0.00004 0.00000 0.00000 116 4YY -0.00014 -0.00008 -0.00008 0.00000 0.00000 117 4ZZ -0.00008 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00008 0.00000 -0.00002 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00005 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00005 106 107 108 109 110 106 12 N 1S 2.06025 107 2S -0.11558 0.38289 108 2PX 0.00539 -0.01183 0.53798 109 2PY -0.00933 0.02050 0.02744 0.50630 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.57227 111 3S -0.18121 0.39144 -0.01312 0.02265 0.00000 112 3PX 0.00225 -0.00522 0.22429 0.00564 0.00000 113 3PY -0.00390 0.00904 0.00563 0.21776 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.43242 115 4XX -0.01505 -0.00481 -0.00523 -0.00011 0.00000 116 4YY -0.01458 -0.00522 0.00863 -0.00579 0.00000 117 4ZZ -0.01098 -0.01247 -0.00247 0.00428 0.00000 118 4XY -0.00046 0.00040 -0.00328 0.01179 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00146 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00253 111 112 113 114 115 111 3S 0.41249 112 3PX -0.00614 0.09666 113 3PY 0.01060 0.00073 0.09580 114 3PZ 0.00000 0.00000 0.00000 0.32853 115 4XX -0.00519 -0.00260 0.00009 0.00000 0.00049 116 4YY -0.00473 0.00405 -0.00260 0.00000 -0.00003 117 4ZZ -0.01232 -0.00105 0.00182 0.00000 0.00030 118 4XY -0.00046 -0.00155 0.00563 0.00000 0.00015 119 4XZ 0.00000 0.00000 0.00000 -0.00097 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00169 0.00000 116 117 118 119 120 116 4YY 0.00058 117 4ZZ 0.00016 0.00060 118 4XY -0.00024 0.00013 0.00065 119 4XZ 0.00000 0.00000 0.00000 0.00010 120 4YZ 0.00000 0.00000 0.00000 0.00003 0.00007 Full Mulliken population analysis: 1 2 3 4 5 1 1 H 1S 0.21119 2 2S 0.14970 0.26855 3 3PX 0.00000 0.00000 0.00039 4 3PY 0.00000 0.00000 0.00000 0.00002 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00003 6 2 H 1S -0.00001 -0.00090 0.00000 0.00000 0.00000 7 2S -0.00023 -0.00221 0.00000 -0.00001 0.00000 8 3PX 0.00000 -0.00003 0.00000 0.00000 0.00000 9 3PY 0.00000 -0.00005 0.00000 0.00000 0.00000 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 2S 0.00000 -0.00010 0.00000 0.00000 0.00000 13 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 2S 0.00000 0.00001 0.00000 0.00000 0.00000 18 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 2S 0.00000 -0.00010 0.00000 0.00000 0.00000 23 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6 H 1S -0.00001 -0.00090 0.00000 0.00000 0.00000 27 2S -0.00023 -0.00221 0.00000 -0.00001 0.00000 28 3PX 0.00000 -0.00003 0.00000 0.00000 0.00000 29 3PY 0.00000 -0.00005 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 7 B 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00017 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00069 0.00000 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00008 0.00096 0.00000 0.00000 0.00000 37 3PX 0.00016 0.00145 0.00000 0.00000 0.00000 38 3PY -0.00005 -0.00056 0.00000 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00000 0.00002 0.00000 0.00000 0.00000 41 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 8 B 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00017 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00069 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00008 0.00096 0.00000 0.00000 0.00000 52 3PX 0.00016 0.00145 0.00000 0.00000 0.00000 53 3PY -0.00005 -0.00056 0.00000 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00000 0.00002 0.00000 0.00000 0.00000 56 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 9 B 1S -0.00205 -0.00446 -0.00014 0.00000 0.00000 62 2S 0.02886 0.03310 0.00154 0.00000 0.00000 63 2PX 0.08936 0.09623 0.00244 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00035 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00028 66 3S 0.03036 0.05216 0.00057 0.00000 0.00000 67 3PX 0.02237 0.02234 0.00007 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 0.00006 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00017 70 4XX 0.00723 0.00991 0.00016 0.00000 0.00000 71 4YY -0.00114 -0.00651 -0.00002 0.00000 0.00000 72 4ZZ -0.00022 0.00021 -0.00002 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 -0.00008 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00004 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00000 0.00006 0.00000 0.00000 0.00000 82 3PX 0.00000 -0.00011 0.00000 0.00000 0.00000 83 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 11 N 1S 0.00000 0.00010 0.00000 0.00000 0.00000 92 2S -0.00003 -0.00170 0.00000 0.00000 0.00000 93 2PX -0.00010 -0.00551 0.00000 0.00000 0.00000 94 2PY -0.00003 -0.00148 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S -0.00123 -0.00864 0.00000 0.00002 0.00000 97 3PX -0.00207 -0.01488 0.00003 0.00001 0.00000 98 3PY -0.00001 -0.00247 0.00002 0.00001 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00004 100 4XX 0.00003 0.00062 0.00000 0.00000 0.00000 101 4YY -0.00001 -0.00030 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00005 0.00000 0.00000 0.00000 103 4XY 0.00002 0.00016 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 N 1S 0.00000 0.00010 0.00000 0.00000 0.00000 107 2S -0.00003 -0.00170 0.00000 0.00000 0.00000 108 2PX -0.00010 -0.00551 0.00000 0.00000 0.00000 109 2PY -0.00003 -0.00148 0.00000 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S -0.00123 -0.00863 0.00000 0.00002 0.00000 112 3PX -0.00207 -0.01488 0.00003 0.00001 0.00000 113 3PY -0.00001 -0.00247 0.00002 0.00001 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00004 115 4XX 0.00003 0.00062 0.00000 0.00000 0.00000 116 4YY -0.00001 -0.00030 0.00000 0.00000 0.00000 117 4ZZ 0.00000 0.00005 0.00000 0.00000 0.00000 118 4XY 0.00002 0.00016 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 2 H 1S 0.21647 7 2S 0.07939 0.07785 8 3PX 0.00000 0.00000 0.00068 9 3PY 0.00000 0.00000 0.00000 0.00093 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00058 11 3 H 1S -0.00001 -0.00023 0.00000 0.00000 0.00000 12 2S -0.00090 -0.00221 -0.00008 0.00000 0.00000 13 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 14 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 2S 0.00000 -0.00010 0.00000 0.00000 0.00000 18 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 2S 0.00000 0.00001 0.00000 0.00000 0.00000 23 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 2S 0.00000 -0.00010 0.00000 0.00000 0.00000 28 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 7 B 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00000 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00001 0.00000 0.00000 0.00000 34 2PY 0.00000 0.00002 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00001 0.00009 0.00000 0.00000 0.00000 37 3PX 0.00002 0.00015 0.00000 0.00000 0.00000 38 3PY 0.00006 0.00046 0.00000 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 8 B 1S 0.00000 0.00028 0.00000 0.00000 0.00000 47 2S -0.00062 -0.00353 0.00009 -0.00002 0.00000 48 2PX -0.00183 -0.00896 0.00039 -0.00005 0.00000 49 2PY -0.00009 -0.00053 0.00004 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00004 51 3S -0.00403 -0.00644 0.00004 -0.00006 0.00000 52 3PX -0.00332 -0.00426 0.00009 -0.00008 0.00000 53 3PY 0.00088 0.00116 0.00015 0.00001 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00014 55 4XX -0.00004 -0.00090 0.00003 0.00000 0.00000 56 4YY 0.00001 0.00037 -0.00001 0.00000 0.00000 57 4ZZ 0.00000 0.00011 0.00000 0.00000 0.00000 58 4XY 0.00029 0.00057 0.00001 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 9 B 1S 0.00000 0.00028 0.00000 0.00000 0.00000 62 2S -0.00062 -0.00353 0.00001 0.00006 0.00000 63 2PX -0.00009 -0.00043 -0.00002 0.00001 0.00000 64 2PY -0.00182 -0.00906 0.00004 0.00035 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00004 66 3S -0.00403 -0.00644 0.00002 -0.00004 0.00000 67 3PX -0.00043 -0.00055 0.00004 -0.00003 0.00000 68 3PY -0.00201 -0.00255 0.00004 0.00011 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00014 70 4XX -0.00003 -0.00052 0.00000 0.00000 0.00000 71 4YY 0.00036 0.00072 0.00000 0.00004 0.00000 72 4ZZ 0.00000 0.00011 0.00000 0.00000 0.00000 73 4XY -0.00005 -0.00017 0.00000 0.00001 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 76 10 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00004 0.00000 0.00000 0.00000 78 2PX 0.00000 0.00010 0.00000 0.00000 0.00000 79 2PY 0.00000 0.00007 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00004 0.00057 0.00000 0.00000 0.00000 82 3PX 0.00005 0.00072 0.00000 0.00000 0.00000 83 3PY 0.00005 0.00061 0.00000 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 11 N 1S -0.00192 -0.00033 -0.00011 -0.00034 0.00000 92 2S 0.02938 0.00213 0.00134 0.00403 0.00000 93 2PX 0.02404 0.00936 0.00017 0.00293 0.00000 94 2PY 0.07212 0.02808 0.00293 0.00110 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00275 96 3S 0.04685 0.00342 0.00089 0.00268 0.00000 97 3PX 0.01780 0.01137 0.00066 0.00071 0.00000 98 3PY 0.05341 0.03411 0.00071 -0.00001 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00334 100 4XX -0.00076 -0.00051 0.00000 -0.00007 0.00000 101 4YY 0.00190 0.00168 -0.00003 0.00001 0.00000 102 4ZZ -0.00103 -0.00096 -0.00002 -0.00007 0.00000 103 4XY 0.00213 0.00029 -0.00001 0.00005 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00001 105 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00002 106 12 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00004 0.00000 0.00000 0.00000 108 2PX 0.00000 0.00001 0.00000 0.00000 0.00000 109 2PY 0.00000 0.00017 0.00000 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S 0.00004 0.00057 0.00000 0.00000 0.00000 112 3PX 0.00001 0.00006 0.00000 0.00000 0.00000 113 3PY 0.00010 0.00127 0.00000 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 116 4YY 0.00000 -0.00002 0.00000 0.00000 0.00000 117 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 3 H 1S 0.21119 12 2S 0.14970 0.26855 13 3PX 0.00000 0.00000 0.00012 14 3PY 0.00000 0.00000 0.00000 0.00030 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00003 16 4 H 1S -0.00001 -0.00090 0.00000 0.00000 0.00000 17 2S -0.00023 -0.00221 -0.00001 0.00000 0.00000 18 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 19 3PY 0.00000 -0.00008 0.00000 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 2S 0.00000 -0.00010 0.00000 0.00000 0.00000 23 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 2S 0.00000 0.00001 0.00000 0.00000 0.00000 28 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 7 B 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00017 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00006 0.00000 0.00000 0.00000 34 2PY 0.00000 0.00063 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00008 0.00096 0.00000 0.00000 0.00000 37 3PX 0.00003 0.00036 0.00000 0.00000 0.00000 38 3PY 0.00008 0.00053 0.00000 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 8 B 1S -0.00205 -0.00446 -0.00004 -0.00011 0.00000 47 2S 0.02886 0.03310 0.00039 0.00116 0.00000 48 2PX 0.02234 0.02406 0.00000 0.00088 0.00000 49 2PY 0.06702 0.07218 0.00088 0.00104 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00028 51 3S 0.03036 0.05216 0.00014 0.00043 0.00000 52 3PX 0.00559 0.00559 -0.00005 0.00011 0.00000 53 3PY 0.01678 0.01676 0.00011 -0.00004 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00017 55 4XX -0.00096 -0.00331 -0.00001 -0.00003 0.00000 56 4YY 0.00322 0.00490 -0.00002 0.00007 0.00000 57 4ZZ -0.00022 0.00021 -0.00001 -0.00002 0.00000 58 4XY 0.00384 0.00181 0.00000 0.00005 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00001 60 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00003 61 9 B 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00017 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00028 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00041 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00008 0.00096 0.00000 0.00000 0.00000 67 3PX -0.00003 -0.00048 0.00000 0.00000 0.00000 68 3PY 0.00014 0.00137 0.00000 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00000 -0.00003 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00002 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 N 1S 0.00000 0.00010 0.00000 0.00000 0.00000 77 2S -0.00003 -0.00170 0.00000 0.00000 0.00000 78 2PX 0.00000 0.00003 0.00000 0.00000 0.00000 79 2PY -0.00013 -0.00702 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -0.00123 -0.00864 0.00000 0.00002 0.00000 82 3PX 0.00005 0.00018 -0.00001 0.00000 0.00000 83 3PY -0.00213 -0.01752 0.00000 0.00009 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00004 85 4XX 0.00000 -0.00024 0.00000 0.00000 0.00000 86 4YY 0.00005 0.00073 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00005 0.00000 0.00000 0.00000 88 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 11 N 1S 0.00000 0.00010 0.00000 0.00000 0.00000 92 2S -0.00003 -0.00170 0.00000 0.00000 0.00000 93 2PX -0.00009 -0.00501 0.00000 0.00000 0.00000 94 2PY -0.00003 -0.00198 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S -0.00123 -0.00863 0.00003 -0.00001 0.00000 97 3PX -0.00110 -0.01132 0.00007 0.00001 0.00000 98 3PY -0.00098 -0.00603 0.00000 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00004 100 4XX 0.00001 0.00012 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00007 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00005 0.00000 0.00000 0.00000 103 4XY 0.00003 0.00029 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S 0.00000 0.00006 0.00000 0.00000 0.00000 112 3PX 0.00000 -0.00003 0.00000 0.00000 0.00000 113 3PY 0.00000 -0.00008 0.00000 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 116 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 117 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 4 H 1S 0.21647 17 2S 0.07939 0.07785 18 3PX 0.00000 0.00000 0.00105 19 3PY 0.00000 0.00000 0.00000 0.00056 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00058 21 5 H 1S -0.00001 -0.00023 0.00000 0.00000 0.00000 22 2S -0.00090 -0.00221 -0.00001 -0.00008 0.00000 23 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 24 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 2S 0.00000 -0.00010 0.00000 0.00000 0.00000 28 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 7 B 1S 0.00000 0.00028 0.00000 0.00000 0.00000 32 2S -0.00062 -0.00353 0.00001 0.00006 0.00000 33 2PX -0.00095 -0.00484 0.00008 0.00017 0.00000 34 2PY -0.00096 -0.00464 0.00004 0.00010 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00004 36 3S -0.00403 -0.00644 -0.00009 0.00007 0.00000 37 3PX 0.00008 0.00016 0.00001 0.00023 0.00000 38 3PY -0.00252 -0.00326 -0.00007 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00014 40 4XX 0.00027 0.00126 0.00000 0.00000 0.00000 41 4YY -0.00017 -0.00125 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00011 0.00000 0.00000 0.00000 43 4XY 0.00016 0.00002 0.00002 0.00002 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 8 B 1S 0.00000 0.00028 0.00000 0.00000 0.00000 47 2S -0.00062 -0.00353 0.00001 0.00006 0.00000 48 2PX -0.00095 -0.00484 0.00008 0.00017 0.00000 49 2PY -0.00096 -0.00464 0.00004 0.00010 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00004 51 3S -0.00403 -0.00644 -0.00009 0.00007 0.00000 52 3PX 0.00008 0.00016 0.00001 0.00023 0.00000 53 3PY -0.00252 -0.00326 -0.00007 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00014 55 4XX 0.00027 0.00126 0.00000 0.00000 0.00000 56 4YY -0.00017 -0.00125 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00011 0.00000 0.00000 0.00000 58 4XY 0.00016 0.00002 0.00002 0.00002 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 9 B 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 0.00002 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 0.00009 0.00000 0.00000 0.00000 67 3PX 0.00009 0.00061 0.00000 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00000 0.00001 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 N 1S -0.00192 -0.00033 -0.00045 0.00000 0.00000 77 2S 0.02938 0.00213 0.00537 0.00000 0.00000 78 2PX 0.09615 0.03744 0.00449 0.00000 0.00000 79 2PY 0.00000 0.00000 0.00000 0.00264 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00275 81 3S 0.04685 0.00342 0.00357 0.00000 0.00000 82 3PX 0.07121 0.04548 0.00036 0.00000 0.00000 83 3PY 0.00000 0.00000 0.00000 0.00171 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00334 85 4XX 0.00430 0.00292 0.00006 0.00000 0.00000 86 4YY -0.00102 -0.00146 -0.00005 0.00000 0.00000 87 4ZZ -0.00103 -0.00096 -0.00010 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 -0.00005 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00003 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 11 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00004 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00015 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00002 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00004 0.00057 0.00000 0.00000 0.00000 97 3PX 0.00010 0.00122 0.00000 0.00000 0.00000 98 3PY 0.00001 0.00011 0.00000 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00004 0.00000 0.00000 0.00000 108 2PX 0.00000 0.00015 0.00000 0.00000 0.00000 109 2PY 0.00000 0.00002 0.00000 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S 0.00004 0.00057 0.00000 0.00000 0.00000 112 3PX 0.00010 0.00122 0.00000 0.00000 0.00000 113 3PY 0.00001 0.00011 0.00000 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 116 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 117 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 5 H 1S 0.21119 22 2S 0.14970 0.26855 23 3PX 0.00000 0.00000 0.00012 24 3PY 0.00000 0.00000 0.00000 0.00030 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00003 26 6 H 1S -0.00001 -0.00090 0.00000 0.00000 0.00000 27 2S -0.00023 -0.00221 -0.00001 0.00000 0.00000 28 3PX 0.00000 -0.00008 0.00000 0.00000 0.00000 29 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 7 B 1S -0.00205 -0.00446 -0.00004 -0.00011 0.00000 32 2S 0.02886 0.03310 0.00039 0.00116 0.00000 33 2PX 0.02234 0.02406 0.00000 0.00088 0.00000 34 2PY 0.06702 0.07217 0.00088 0.00104 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00028 36 3S 0.03036 0.05216 0.00014 0.00043 0.00000 37 3PX 0.00559 0.00559 -0.00005 0.00011 0.00000 38 3PY 0.01678 0.01676 0.00011 -0.00004 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00017 40 4XX -0.00096 -0.00331 -0.00001 -0.00003 0.00000 41 4YY 0.00322 0.00490 -0.00002 0.00007 0.00000 42 4ZZ -0.00022 0.00021 -0.00001 -0.00002 0.00000 43 4XY 0.00384 0.00181 0.00000 0.00005 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00001 45 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00003 46 8 B 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00017 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00006 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00063 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00008 0.00096 0.00000 0.00000 0.00000 52 3PX 0.00003 0.00036 0.00000 0.00000 0.00000 53 3PY 0.00008 0.00053 0.00000 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 9 B 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00017 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00028 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00041 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00008 0.00096 0.00000 0.00000 0.00000 67 3PX -0.00003 -0.00048 0.00000 0.00000 0.00000 68 3PY 0.00014 0.00137 0.00000 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00000 -0.00003 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00002 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 N 1S 0.00000 0.00010 0.00000 0.00000 0.00000 77 2S -0.00003 -0.00170 0.00000 0.00000 0.00000 78 2PX 0.00000 0.00003 0.00000 0.00000 0.00000 79 2PY -0.00013 -0.00702 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -0.00123 -0.00863 0.00000 0.00002 0.00000 82 3PX 0.00005 0.00018 -0.00001 0.00000 0.00000 83 3PY -0.00213 -0.01752 0.00000 0.00009 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00004 85 4XX 0.00000 -0.00024 0.00000 0.00000 0.00000 86 4YY 0.00005 0.00073 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00005 0.00000 0.00000 0.00000 88 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 11 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00000 0.00006 0.00000 0.00000 0.00000 97 3PX 0.00000 -0.00003 0.00000 0.00000 0.00000 98 3PY 0.00000 -0.00008 0.00000 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 N 1S 0.00000 0.00010 0.00000 0.00000 0.00000 107 2S -0.00003 -0.00170 0.00000 0.00000 0.00000 108 2PX -0.00009 -0.00501 0.00000 0.00000 0.00000 109 2PY -0.00003 -0.00198 0.00000 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S -0.00123 -0.00864 0.00003 -0.00001 0.00000 112 3PX -0.00110 -0.01132 0.00007 0.00001 0.00000 113 3PY -0.00098 -0.00602 0.00000 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00004 115 4XX 0.00001 0.00012 0.00000 0.00000 0.00000 116 4YY 0.00000 0.00007 0.00000 0.00000 0.00000 117 4ZZ 0.00000 0.00005 0.00000 0.00000 0.00000 118 4XY 0.00003 0.00029 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 6 H 1S 0.21647 27 2S 0.07939 0.07785 28 3PX 0.00000 0.00000 0.00068 29 3PY 0.00000 0.00000 0.00000 0.00093 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00058 31 7 B 1S 0.00000 0.00028 0.00000 0.00000 0.00000 32 2S -0.00062 -0.00353 0.00009 -0.00002 0.00000 33 2PX -0.00183 -0.00896 0.00039 -0.00005 0.00000 34 2PY -0.00009 -0.00053 0.00004 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00004 36 3S -0.00403 -0.00644 0.00004 -0.00006 0.00000 37 3PX -0.00332 -0.00426 0.00009 -0.00008 0.00000 38 3PY 0.00088 0.00116 0.00015 0.00001 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00014 40 4XX -0.00004 -0.00090 0.00003 0.00000 0.00000 41 4YY 0.00001 0.00037 -0.00001 0.00000 0.00000 42 4ZZ 0.00000 0.00011 0.00000 0.00000 0.00000 43 4XY 0.00029 0.00057 0.00001 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 8 B 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00001 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00002 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00001 0.00009 0.00000 0.00000 0.00000 52 3PX 0.00002 0.00015 0.00000 0.00000 0.00000 53 3PY 0.00006 0.00046 0.00000 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 9 B 1S 0.00000 0.00028 0.00000 0.00000 0.00000 62 2S -0.00062 -0.00353 0.00001 0.00006 0.00000 63 2PX -0.00009 -0.00043 -0.00002 0.00001 0.00000 64 2PY -0.00182 -0.00906 0.00004 0.00035 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00004 66 3S -0.00403 -0.00644 0.00002 -0.00004 0.00000 67 3PX -0.00043 -0.00055 0.00004 -0.00003 0.00000 68 3PY -0.00201 -0.00255 0.00004 0.00011 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00014 70 4XX -0.00003 -0.00052 0.00000 0.00000 0.00000 71 4YY 0.00036 0.00072 0.00000 0.00004 0.00000 72 4ZZ 0.00000 0.00011 0.00000 0.00000 0.00000 73 4XY -0.00005 -0.00017 0.00000 0.00001 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 76 10 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00004 0.00000 0.00000 0.00000 78 2PX 0.00000 0.00010 0.00000 0.00000 0.00000 79 2PY 0.00000 0.00007 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00004 0.00057 0.00000 0.00000 0.00000 82 3PX 0.00005 0.00072 0.00000 0.00000 0.00000 83 3PY 0.00005 0.00061 0.00000 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 11 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00004 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00001 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00017 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00004 0.00057 0.00000 0.00000 0.00000 97 3PX 0.00001 0.00006 0.00000 0.00000 0.00000 98 3PY 0.00010 0.00127 0.00000 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00000 -0.00002 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 N 1S -0.00192 -0.00033 -0.00011 -0.00034 0.00000 107 2S 0.02938 0.00213 0.00134 0.00403 0.00000 108 2PX 0.02404 0.00936 0.00017 0.00293 0.00000 109 2PY 0.07212 0.02808 0.00293 0.00110 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00275 111 3S 0.04685 0.00342 0.00089 0.00268 0.00000 112 3PX 0.01780 0.01137 0.00066 0.00071 0.00000 113 3PY 0.05341 0.03411 0.00071 -0.00001 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00334 115 4XX -0.00076 -0.00051 0.00000 -0.00007 0.00000 116 4YY 0.00190 0.00168 -0.00003 0.00001 0.00000 117 4ZZ -0.00103 -0.00096 -0.00002 -0.00007 0.00000 118 4XY 0.00213 0.00029 -0.00001 0.00005 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00001 120 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00002 31 32 33 34 35 31 7 B 1S 2.04689 32 2S -0.00228 0.20677 33 2PX 0.00000 0.00000 0.30494 34 2PY 0.00000 0.00000 0.00000 0.31592 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.10987 36 3S -0.01752 0.09220 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.03428 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.02845 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.03778 40 4XX -0.00187 0.00344 0.00000 0.00000 0.00000 41 4YY -0.00187 0.00239 0.00000 0.00000 0.00000 42 4ZZ -0.00121 -0.00919 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 8 B 1S 0.00000 0.00000 0.00000 0.00002 0.00000 47 2S 0.00000 -0.00037 0.00000 -0.00138 0.00000 48 2PX 0.00000 0.00000 -0.00007 0.00000 0.00000 49 2PY 0.00002 -0.00138 0.00000 -0.00354 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00021 51 3S 0.00001 0.00026 0.00000 -0.00331 0.00000 52 3PX 0.00000 0.00000 -0.00179 0.00000 0.00000 53 3PY 0.00015 0.00151 0.00000 -0.00009 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00067 55 4XX 0.00000 -0.00002 0.00000 -0.00008 0.00000 56 4YY 0.00000 0.00015 0.00000 0.00083 0.00000 57 4ZZ 0.00000 0.00001 0.00000 0.00001 0.00000 58 4XY 0.00000 0.00000 -0.00005 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00009 61 9 B 1S 0.00000 0.00000 0.00001 0.00000 0.00000 62 2S 0.00000 -0.00037 -0.00130 -0.00008 0.00000 63 2PX 0.00001 -0.00077 -0.00180 0.00016 0.00000 64 2PY 0.00001 -0.00061 -0.00190 -0.00007 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00021 66 3S 0.00001 0.00026 -0.00253 -0.00079 0.00000 67 3PX 0.00010 0.00254 0.00402 -0.00034 0.00000 68 3PY 0.00005 -0.00103 -0.00556 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00067 70 4XX 0.00000 0.00016 0.00059 0.00007 0.00000 71 4YY 0.00000 -0.00006 -0.00022 0.00000 0.00000 72 4ZZ 0.00000 0.00001 0.00001 0.00000 0.00000 73 4XY 0.00000 0.00003 0.00021 0.00005 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00004 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00005 76 10 N 1S 0.00000 -0.00057 -0.00064 -0.00233 0.00000 77 2S -0.00025 0.00832 0.00829 0.03023 0.00000 78 2PX -0.00036 0.00673 -0.00046 0.01994 0.00000 79 2PY -0.00124 0.02456 0.02218 0.04518 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.01536 81 3S -0.00284 0.01759 0.00790 0.04193 0.00000 82 3PX -0.00212 0.01014 -0.00450 0.01215 0.00000 83 3PY -0.00541 0.03208 0.01207 0.01652 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.03551 85 4XX 0.00002 -0.00056 -0.00036 -0.00053 0.00000 86 4YY -0.00008 0.00104 0.00128 -0.00105 0.00000 87 4ZZ 0.00000 -0.00020 -0.00005 -0.00037 0.00000 88 4XY -0.00004 0.00044 0.00002 0.00080 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00014 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00035 91 11 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 -0.00001 -0.00001 -0.00002 0.00000 93 2PX 0.00000 -0.00001 0.00001 -0.00004 0.00000 94 2PY 0.00000 -0.00002 -0.00004 -0.00002 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 96 3S 0.00001 -0.00086 -0.00039 -0.00118 0.00000 97 3PX 0.00000 -0.00021 0.00037 -0.00100 0.00000 98 3PY 0.00001 -0.00062 -0.00100 0.00021 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00098 100 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 -0.00001 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 N 1S 0.00000 -0.00057 -0.00297 0.00000 0.00000 107 2S -0.00025 0.00832 0.03847 0.00006 0.00000 108 2PX -0.00160 0.03125 0.08473 0.00004 0.00000 109 2PY 0.00000 0.00005 0.00018 0.00189 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.01536 111 3S -0.00284 0.01760 0.04961 0.00024 0.00000 112 3PX -0.00755 0.04222 0.03734 0.00009 0.00000 113 3PY 0.00002 0.00000 0.00009 -0.00128 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.03551 115 4XX -0.00010 0.00141 -0.00010 0.00000 0.00000 116 4YY 0.00000 -0.00050 -0.00123 0.00000 0.00000 117 4ZZ 0.00000 -0.00020 -0.00042 0.00000 0.00000 118 4XY 0.00000 0.00002 0.00002 0.00147 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00049 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 3S 0.07624 37 3PX 0.00000 0.02057 38 3PY 0.00000 0.00000 0.02302 39 3PZ 0.00000 0.00000 0.00000 0.03348 40 4XX 0.00014 0.00000 0.00000 0.00000 0.00350 41 4YY 0.00241 0.00000 0.00000 0.00000 -0.00088 42 4ZZ -0.00307 0.00000 0.00000 0.00000 -0.00014 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 8 B 1S 0.00001 0.00000 0.00015 0.00000 0.00000 47 2S 0.00026 0.00000 0.00151 0.00000 -0.00002 48 2PX 0.00000 -0.00179 0.00000 0.00000 0.00000 49 2PY -0.00331 0.00000 -0.00009 0.00000 -0.00008 50 2PZ 0.00000 0.00000 0.00000 0.00067 0.00000 51 3S 0.00338 0.00000 0.00028 0.00000 -0.00010 52 3PX 0.00000 -0.00291 0.00000 0.00000 0.00000 53 3PY 0.00028 0.00000 -0.00177 0.00000 -0.00019 54 3PZ 0.00000 0.00000 0.00000 0.00097 0.00000 55 4XX -0.00010 0.00000 -0.00019 0.00000 0.00000 56 4YY 0.00018 0.00000 0.00039 0.00000 -0.00001 57 4ZZ 0.00003 0.00000 -0.00007 0.00000 0.00000 58 4XY 0.00000 -0.00025 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00024 0.00000 61 9 B 1S 0.00001 0.00013 0.00002 0.00000 0.00000 62 2S 0.00026 -0.00027 0.00178 0.00000 -0.00003 63 2PX -0.00244 -0.00210 0.00261 0.00000 0.00012 64 2PY -0.00087 -0.00261 0.00021 0.00000 -0.00002 65 2PZ 0.00000 0.00000 0.00000 0.00067 0.00000 66 3S 0.00338 -0.00002 0.00030 0.00000 -0.00021 67 3PX 0.00044 0.00001 -0.00110 0.00000 0.00053 68 3PY -0.00016 -0.00304 -0.00055 0.00000 -0.00044 69 3PZ 0.00000 0.00000 0.00000 0.00097 0.00000 70 4XX 0.00035 0.00035 -0.00022 0.00000 0.00003 71 4YY -0.00027 -0.00029 0.00013 0.00000 0.00000 72 4ZZ 0.00003 0.00003 -0.00010 0.00000 0.00000 73 4XY -0.00001 -0.00005 0.00004 0.00000 0.00004 74 4XZ 0.00000 0.00000 0.00000 0.00009 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00015 0.00000 76 10 N 1S 0.00020 0.00006 0.00018 0.00000 0.00004 77 2S -0.00369 -0.00084 -0.00159 0.00000 -0.00072 78 2PX 0.00363 0.00055 0.00260 0.00000 0.00008 79 2PY 0.00732 0.00830 -0.00003 0.00000 -0.00039 80 2PZ 0.00000 0.00000 0.00000 0.01372 0.00000 81 3S -0.00958 -0.00198 -0.00367 0.00000 -0.00148 82 3PX 0.00666 0.00019 0.00211 0.00000 -0.00079 83 3PY 0.01109 0.00783 0.00028 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.03418 0.00000 85 4XX -0.00076 -0.00009 -0.00014 0.00000 0.00006 86 4YY 0.00124 0.00027 -0.00010 0.00000 -0.00012 87 4ZZ 0.00015 0.00001 0.00025 0.00000 -0.00001 88 4XY 0.00005 -0.00001 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00005 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00013 0.00000 91 11 N 1S 0.00000 0.00000 0.00001 0.00000 0.00000 92 2S -0.00001 -0.00009 -0.00027 0.00000 0.00000 93 2PX -0.00007 -0.00015 0.00007 0.00000 0.00000 94 2PY -0.00021 0.00007 -0.00085 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 -0.00061 0.00000 96 3S -0.00159 -0.00013 -0.00040 0.00000 -0.00001 97 3PX -0.00034 -0.00003 -0.00043 0.00000 0.00003 98 3PY -0.00103 -0.00043 -0.00101 0.00000 -0.00006 99 3PZ 0.00000 0.00000 0.00000 -0.00375 0.00000 100 4XX 0.00003 0.00003 -0.00004 0.00000 0.00000 101 4YY 0.00000 -0.00002 0.00011 0.00000 0.00000 102 4ZZ 0.00000 -0.00001 -0.00003 0.00000 0.00000 103 4XY -0.00002 0.00001 0.00002 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00001 0.00000 106 12 N 1S 0.00020 0.00024 0.00000 0.00000 -0.00059 107 2S -0.00370 -0.00246 0.00002 0.00000 0.00795 108 2PX 0.01100 0.00406 -0.00032 0.00000 0.00974 109 2PY -0.00006 0.00002 0.00765 0.00000 -0.00002 110 2PZ 0.00000 0.00000 0.00000 0.01371 0.00000 111 3S -0.00960 -0.00570 0.00004 0.00000 0.01051 112 3PX 0.01789 0.00108 -0.00035 0.00000 0.00526 113 3PY -0.00014 -0.00001 0.00969 0.00000 -0.00002 114 3PZ 0.00000 0.00000 0.00000 0.03416 0.00000 115 4XX 0.00100 -0.00001 -0.00001 0.00000 -0.00010 116 4YY -0.00048 -0.00013 0.00000 0.00000 -0.00014 117 4ZZ 0.00015 0.00026 0.00000 0.00000 -0.00012 118 4XY 0.00001 0.00000 0.00007 0.00000 0.00001 119 4XZ 0.00000 0.00000 0.00000 0.00018 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 4YY 0.00350 42 4ZZ 0.00000 0.00100 43 4XY 0.00000 0.00000 0.00347 44 4XZ 0.00000 0.00000 0.00000 0.00145 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00092 46 8 B 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00015 0.00001 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 -0.00005 0.00000 0.00000 49 2PY 0.00083 0.00001 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00009 51 3S 0.00018 0.00003 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 -0.00025 0.00000 0.00000 53 3PY 0.00039 -0.00007 0.00000 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00024 55 4XX -0.00001 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00011 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 61 9 B 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00003 0.00001 0.00013 0.00000 0.00000 63 2PX 0.00004 0.00000 0.00036 0.00000 0.00000 64 2PY 0.00003 0.00001 0.00017 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00010 -0.00001 66 3S 0.00013 0.00003 0.00015 0.00000 0.00000 67 3PX -0.00042 -0.00013 0.00006 0.00000 0.00000 68 3PY 0.00021 0.00006 0.00001 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00027 -0.00003 70 4XX -0.00001 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 0.00003 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 10 N 1S -0.00034 0.00000 -0.00029 0.00000 0.00000 77 2S 0.00476 -0.00029 0.00335 0.00000 0.00000 78 2PX 0.00533 -0.00015 0.00001 0.00000 0.00000 79 2PY 0.00104 -0.00056 0.00608 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00106 0.00323 81 3S 0.00624 -0.00143 0.00254 0.00000 0.00000 82 3PX 0.00364 -0.00044 -0.00001 0.00000 0.00000 83 3PY 0.00035 -0.00156 0.00109 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00137 0.00376 85 4XX -0.00039 0.00001 0.00000 0.00000 0.00000 86 4YY 0.00015 -0.00001 -0.00018 0.00000 0.00000 87 4ZZ -0.00004 0.00001 -0.00006 0.00000 0.00000 88 4XY -0.00008 -0.00002 0.00001 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00002 90 4YZ 0.00000 0.00000 0.00000 -0.00004 0.00000 91 11 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S -0.00001 0.00002 0.00000 0.00000 0.00000 97 3PX -0.00011 0.00001 0.00002 0.00000 0.00000 98 3PY 0.00005 0.00002 -0.00005 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 100 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S -0.00060 -0.00029 0.00005 0.00000 0.00000 108 2PX -0.00146 -0.00072 0.00005 0.00000 0.00000 109 2PY 0.00001 0.00000 0.00384 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00429 0.00000 111 3S -0.00322 -0.00143 0.00001 0.00000 0.00000 112 3PX -0.00377 -0.00200 0.00000 0.00000 0.00000 113 3PY 0.00000 0.00000 0.00282 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00514 -0.00001 115 4XX 0.00004 -0.00003 0.00000 0.00000 0.00000 116 4YY 0.00004 0.00001 0.00000 0.00000 0.00000 117 4ZZ 0.00001 0.00001 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 -0.00039 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 -0.00002 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 8 B 1S 2.04689 47 2S -0.00228 0.20677 48 2PX 0.00000 0.00000 0.30494 49 2PY 0.00000 0.00000 0.00000 0.31592 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.10987 51 3S -0.01752 0.09220 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.03429 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.02843 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.03778 55 4XX -0.00187 0.00344 0.00000 0.00000 0.00000 56 4YY -0.00187 0.00239 0.00000 0.00000 0.00000 57 4ZZ -0.00121 -0.00919 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 9 B 1S 0.00000 0.00000 0.00001 0.00000 0.00000 62 2S 0.00000 -0.00037 -0.00130 -0.00008 0.00000 63 2PX 0.00001 -0.00077 -0.00180 0.00016 0.00000 64 2PY 0.00001 -0.00061 -0.00190 -0.00007 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00021 66 3S 0.00001 0.00026 -0.00253 -0.00079 0.00000 67 3PX 0.00010 0.00254 0.00402 -0.00034 0.00000 68 3PY 0.00005 -0.00103 -0.00556 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00067 70 4XX 0.00000 0.00016 0.00059 0.00007 0.00000 71 4YY 0.00000 -0.00006 -0.00022 0.00000 0.00000 72 4ZZ 0.00000 0.00001 0.00002 0.00000 0.00000 73 4XY 0.00000 0.00003 0.00021 0.00005 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00004 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00005 76 10 N 1S 0.00000 -0.00057 -0.00064 -0.00233 0.00000 77 2S -0.00025 0.00832 0.00829 0.03023 0.00000 78 2PX -0.00036 0.00673 -0.00046 0.01994 0.00000 79 2PY -0.00124 0.02456 0.02218 0.04518 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.01536 81 3S -0.00284 0.01760 0.00791 0.04194 0.00000 82 3PX -0.00212 0.01014 -0.00450 0.01215 0.00000 83 3PY -0.00541 0.03208 0.01207 0.01652 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.03551 85 4XX 0.00002 -0.00056 -0.00036 -0.00053 0.00000 86 4YY -0.00008 0.00104 0.00128 -0.00105 0.00000 87 4ZZ 0.00000 -0.00020 -0.00005 -0.00037 0.00000 88 4XY -0.00004 0.00044 0.00002 0.00080 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00014 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00035 91 11 N 1S 0.00000 -0.00057 -0.00297 0.00000 0.00000 92 2S -0.00025 0.00832 0.03847 0.00006 0.00000 93 2PX -0.00160 0.03124 0.08473 0.00004 0.00000 94 2PY 0.00000 0.00005 0.00018 0.00189 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.01536 96 3S -0.00284 0.01759 0.04960 0.00024 0.00000 97 3PX -0.00755 0.04222 0.03734 0.00009 0.00000 98 3PY 0.00002 0.00000 0.00009 -0.00128 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.03551 100 4XX -0.00010 0.00141 -0.00010 0.00000 0.00000 101 4YY 0.00000 -0.00050 -0.00123 0.00000 0.00000 102 4ZZ 0.00000 -0.00020 -0.00042 0.00000 0.00000 103 4XY 0.00000 0.00002 0.00002 0.00147 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00049 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 -0.00001 -0.00001 -0.00002 0.00000 108 2PX 0.00000 -0.00001 0.00001 -0.00004 0.00000 109 2PY 0.00000 -0.00002 -0.00004 -0.00002 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 111 3S 0.00001 -0.00086 -0.00039 -0.00118 0.00000 112 3PX 0.00000 -0.00021 0.00037 -0.00100 0.00000 113 3PY 0.00001 -0.00062 -0.00100 0.00021 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00098 115 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 116 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 117 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 -0.00001 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 3S 0.07624 52 3PX 0.00000 0.02057 53 3PY 0.00000 0.00000 0.02302 54 3PZ 0.00000 0.00000 0.00000 0.03348 55 4XX 0.00014 0.00000 0.00000 0.00000 0.00350 56 4YY 0.00241 0.00000 0.00000 0.00000 -0.00088 57 4ZZ -0.00307 0.00000 0.00000 0.00000 -0.00014 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 9 B 1S 0.00001 0.00013 0.00002 0.00000 0.00000 62 2S 0.00026 -0.00027 0.00178 0.00000 -0.00003 63 2PX -0.00244 -0.00210 0.00261 0.00000 0.00012 64 2PY -0.00087 -0.00261 0.00021 0.00000 -0.00002 65 2PZ 0.00000 0.00000 0.00000 0.00067 0.00000 66 3S 0.00338 -0.00002 0.00030 0.00000 -0.00021 67 3PX 0.00044 0.00002 -0.00110 0.00000 0.00053 68 3PY -0.00016 -0.00304 -0.00055 0.00000 -0.00044 69 3PZ 0.00000 0.00000 0.00000 0.00097 0.00000 70 4XX 0.00035 0.00035 -0.00022 0.00000 0.00003 71 4YY -0.00027 -0.00029 0.00013 0.00000 0.00000 72 4ZZ 0.00003 0.00003 -0.00010 0.00000 0.00000 73 4XY -0.00001 -0.00005 0.00004 0.00000 0.00004 74 4XZ 0.00000 0.00000 0.00000 0.00009 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00015 0.00000 76 10 N 1S 0.00020 0.00006 0.00018 0.00000 0.00004 77 2S -0.00370 -0.00084 -0.00160 0.00000 -0.00072 78 2PX 0.00362 0.00055 0.00259 0.00000 0.00008 79 2PY 0.00732 0.00830 -0.00003 0.00000 -0.00039 80 2PZ 0.00000 0.00000 0.00000 0.01371 0.00000 81 3S -0.00960 -0.00198 -0.00368 0.00000 -0.00148 82 3PX 0.00666 0.00019 0.00211 0.00000 -0.00079 83 3PY 0.01108 0.00783 0.00028 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.03416 0.00000 85 4XX -0.00076 -0.00009 -0.00014 0.00000 0.00006 86 4YY 0.00124 0.00027 -0.00010 0.00000 -0.00012 87 4ZZ 0.00015 0.00001 0.00025 0.00000 -0.00001 88 4XY 0.00005 -0.00001 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00005 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00013 0.00000 91 11 N 1S 0.00020 0.00024 0.00000 0.00000 -0.00059 92 2S -0.00369 -0.00245 0.00002 0.00000 0.00795 93 2PX 0.01101 0.00407 -0.00032 0.00000 0.00974 94 2PY -0.00006 0.00002 0.00765 0.00000 -0.00002 95 2PZ 0.00000 0.00000 0.00000 0.01372 0.00000 96 3S -0.00958 -0.00569 0.00004 0.00000 0.01051 97 3PX 0.01790 0.00108 -0.00035 0.00000 0.00526 98 3PY -0.00014 -0.00001 0.00969 0.00000 -0.00002 99 3PZ 0.00000 0.00000 0.00000 0.03418 0.00000 100 4XX 0.00100 -0.00001 -0.00001 0.00000 -0.00010 101 4YY -0.00048 -0.00013 0.00000 0.00000 -0.00014 102 4ZZ 0.00015 0.00026 0.00000 0.00000 -0.00012 103 4XY 0.00001 0.00000 0.00007 0.00000 0.00001 104 4XZ 0.00000 0.00000 0.00000 0.00018 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 N 1S 0.00000 0.00000 0.00001 0.00000 0.00000 107 2S -0.00001 -0.00009 -0.00027 0.00000 0.00000 108 2PX -0.00007 -0.00015 0.00007 0.00000 0.00000 109 2PY -0.00021 0.00007 -0.00085 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 -0.00061 0.00000 111 3S -0.00159 -0.00013 -0.00040 0.00000 -0.00001 112 3PX -0.00034 -0.00003 -0.00043 0.00000 0.00003 113 3PY -0.00103 -0.00043 -0.00101 0.00000 -0.00006 114 3PZ 0.00000 0.00000 0.00000 -0.00375 0.00000 115 4XX 0.00003 0.00003 -0.00004 0.00000 0.00000 116 4YY 0.00000 -0.00002 0.00011 0.00000 0.00000 117 4ZZ 0.00000 -0.00001 -0.00003 0.00000 0.00000 118 4XY -0.00002 0.00001 0.00002 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00001 0.00000 56 57 58 59 60 56 4YY 0.00350 57 4ZZ 0.00000 0.00100 58 4XY 0.00000 0.00000 0.00347 59 4XZ 0.00000 0.00000 0.00000 0.00145 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00092 61 9 B 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00003 0.00001 0.00013 0.00000 0.00000 63 2PX 0.00004 0.00000 0.00036 0.00000 0.00000 64 2PY 0.00003 0.00001 0.00017 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00010 -0.00001 66 3S 0.00013 0.00003 0.00015 0.00000 0.00000 67 3PX -0.00042 -0.00013 0.00006 0.00000 0.00000 68 3PY 0.00021 0.00006 0.00001 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00027 -0.00003 70 4XX -0.00001 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 0.00003 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 10 N 1S -0.00034 0.00000 -0.00029 0.00000 0.00000 77 2S 0.00477 -0.00029 0.00335 0.00000 0.00000 78 2PX 0.00533 -0.00015 0.00001 0.00000 0.00000 79 2PY 0.00104 -0.00056 0.00608 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00106 0.00323 81 3S 0.00624 -0.00143 0.00254 0.00000 0.00000 82 3PX 0.00364 -0.00044 -0.00001 0.00000 0.00000 83 3PY 0.00035 -0.00156 0.00109 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00137 0.00376 85 4XX -0.00039 0.00001 0.00000 0.00000 0.00000 86 4YY 0.00015 -0.00001 -0.00018 0.00000 0.00000 87 4ZZ -0.00004 0.00001 -0.00006 0.00000 0.00000 88 4XY -0.00008 -0.00002 0.00001 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00002 90 4YZ 0.00000 0.00000 0.00000 -0.00004 0.00000 91 11 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S -0.00060 -0.00029 0.00005 0.00000 0.00000 93 2PX -0.00146 -0.00072 0.00005 0.00000 0.00000 94 2PY 0.00001 0.00000 0.00384 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00429 0.00000 96 3S -0.00322 -0.00143 0.00001 0.00000 0.00000 97 3PX -0.00377 -0.00200 0.00000 0.00000 0.00000 98 3PY 0.00000 0.00000 0.00282 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00514 -0.00001 100 4XX 0.00004 -0.00003 0.00000 0.00000 0.00000 101 4YY 0.00004 0.00001 0.00000 0.00000 0.00000 102 4ZZ 0.00001 0.00001 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 -0.00039 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 -0.00002 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S -0.00001 0.00002 0.00000 0.00000 0.00000 112 3PX -0.00011 0.00001 0.00002 0.00000 0.00000 113 3PY 0.00005 0.00002 -0.00005 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 115 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 116 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 117 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 9 B 1S 2.04689 62 2S -0.00228 0.20677 63 2PX 0.00000 0.00000 0.32142 64 2PY 0.00000 0.00000 0.00000 0.29944 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.10987 66 3S -0.01752 0.09220 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.02551 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 0.03721 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.03778 70 4XX -0.00188 0.00186 0.00000 0.00000 0.00000 71 4YY -0.00187 0.00396 0.00000 0.00000 0.00000 72 4ZZ -0.00121 -0.00919 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00001 -0.00003 0.00000 0.00000 78 2PX 0.00000 -0.00002 -0.00008 0.00000 0.00000 79 2PY 0.00000 0.00000 0.00000 -0.00001 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 81 3S 0.00001 -0.00086 -0.00158 0.00000 0.00000 82 3PX 0.00001 -0.00083 -0.00087 0.00000 0.00000 83 3PY 0.00000 0.00000 0.00000 -0.00055 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00098 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 11 N 1S 0.00000 -0.00057 -0.00085 -0.00212 0.00000 92 2S -0.00025 0.00832 0.01103 0.02750 0.00000 93 2PX -0.00044 0.00896 0.00051 0.02548 0.00000 94 2PY -0.00116 0.02233 0.02312 0.03773 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.01536 96 3S -0.00284 0.01760 0.01726 0.03259 0.00000 97 3PX -0.00163 0.01097 -0.00512 0.01440 0.00000 98 3PY -0.00590 0.03125 0.01449 0.01248 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.03551 100 4XX 0.00000 -0.00007 -0.00045 0.00008 0.00000 101 4YY -0.00001 0.00025 0.00109 -0.00144 0.00000 102 4ZZ 0.00000 -0.00020 -0.00017 -0.00025 0.00000 103 4XY -0.00009 0.00075 -0.00003 0.00092 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00010 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00038 106 12 N 1S 0.00000 -0.00057 -0.00085 -0.00212 0.00000 107 2S -0.00025 0.00832 0.01103 0.02750 0.00000 108 2PX -0.00044 0.00896 0.00051 0.02548 0.00000 109 2PY -0.00116 0.02233 0.02312 0.03773 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.01536 111 3S -0.00284 0.01759 0.01726 0.03258 0.00000 112 3PX -0.00163 0.01097 -0.00512 0.01440 0.00000 113 3PY -0.00590 0.03125 0.01448 0.01247 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.03551 115 4XX 0.00000 -0.00007 -0.00045 0.00008 0.00000 116 4YY -0.00001 0.00025 0.00109 -0.00144 0.00000 117 4ZZ 0.00000 -0.00020 -0.00017 -0.00025 0.00000 118 4XY -0.00009 0.00075 -0.00003 0.00092 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00010 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00038 66 67 68 69 70 66 3S 0.07624 67 3PX 0.00000 0.02424 68 3PY 0.00000 0.00000 0.01935 69 3PZ 0.00000 0.00000 0.00000 0.03348 70 4XX 0.00355 0.00000 0.00000 0.00000 0.00281 71 4YY -0.00100 0.00000 0.00000 0.00000 -0.00065 72 4ZZ -0.00307 0.00000 0.00000 0.00000 0.00007 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 N 1S 0.00000 0.00002 0.00000 0.00000 0.00000 77 2S -0.00001 -0.00036 0.00000 0.00000 0.00000 78 2PX -0.00028 -0.00112 0.00000 0.00000 0.00000 79 2PY 0.00000 0.00000 0.00027 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 -0.00061 0.00000 81 3S -0.00159 -0.00053 0.00000 0.00000 0.00000 82 3PX -0.00138 -0.00193 0.00000 0.00000 -0.00006 83 3PY 0.00000 0.00000 0.00003 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 -0.00375 0.00000 85 4XX -0.00003 0.00017 0.00000 0.00000 0.00000 86 4YY 0.00004 -0.00004 0.00000 0.00000 0.00000 87 4ZZ 0.00000 -0.00004 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 -0.00002 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00002 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 11 N 1S 0.00020 0.00006 0.00018 0.00000 0.00000 92 2S -0.00370 -0.00036 -0.00208 0.00000 -0.00005 93 2PX 0.00179 0.00409 0.00614 0.00000 -0.00013 94 2PY 0.00916 0.00010 0.00108 0.00000 0.00065 95 2PZ 0.00000 0.00000 0.00000 0.01371 0.00000 96 3S -0.00960 -0.00081 -0.00485 0.00000 -0.00082 97 3PX 0.00207 0.00745 0.00513 0.00000 -0.00112 98 3PY 0.01568 -0.00093 -0.00124 0.00000 0.00066 99 3PZ 0.00000 0.00000 0.00000 0.03416 0.00000 100 4XX 0.00042 -0.00006 0.00015 0.00000 0.00004 101 4YY -0.00009 -0.00012 -0.00009 0.00000 -0.00016 102 4ZZ 0.00015 0.00012 0.00013 0.00000 0.00001 103 4XY 0.00020 0.00003 0.00001 0.00000 0.00001 104 4XZ 0.00000 0.00000 0.00000 0.00004 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00014 0.00000 106 12 N 1S 0.00020 0.00006 0.00018 0.00000 0.00000 107 2S -0.00369 -0.00036 -0.00208 0.00000 -0.00005 108 2PX 0.00179 0.00409 0.00614 0.00000 -0.00013 109 2PY 0.00916 0.00010 0.00108 0.00000 0.00065 110 2PZ 0.00000 0.00000 0.00000 0.01372 0.00000 111 3S -0.00958 -0.00081 -0.00485 0.00000 -0.00082 112 3PX 0.00207 0.00745 0.00513 0.00000 -0.00112 113 3PY 0.01568 -0.00092 -0.00124 0.00000 0.00066 114 3PZ 0.00000 0.00000 0.00000 0.03418 0.00000 115 4XX 0.00042 -0.00006 0.00015 0.00000 0.00004 116 4YY -0.00009 -0.00012 -0.00009 0.00000 -0.00016 117 4ZZ 0.00015 0.00012 0.00013 0.00000 0.00001 118 4XY 0.00020 0.00003 0.00001 0.00000 0.00001 119 4XZ 0.00000 0.00000 0.00000 0.00004 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00014 0.00000 71 72 73 74 75 71 4YY 0.00280 72 4ZZ -0.00021 0.00100 73 4XY 0.00000 0.00000 0.00440 74 4XZ 0.00000 0.00000 0.00000 0.00066 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00171 76 10 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00000 0.00002 0.00000 0.00000 0.00000 82 3PX 0.00000 0.00002 0.00000 0.00000 0.00000 83 3PY 0.00000 0.00000 -0.00006 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 -0.00002 0.00000 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 11 N 1S -0.00021 0.00000 -0.00038 0.00000 0.00000 92 2S 0.00303 -0.00029 0.00442 0.00000 0.00000 93 2PX 0.00443 -0.00021 0.00019 0.00000 0.00000 94 2PY 0.00059 -0.00051 0.00644 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00109 0.00320 96 3S 0.00519 -0.00143 0.00294 0.00000 0.00000 97 3PX 0.00326 -0.00056 -0.00005 0.00000 0.00000 98 3PY 0.00050 -0.00143 0.00103 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00119 0.00394 100 4XX -0.00023 0.00001 0.00000 0.00000 0.00000 101 4YY 0.00013 -0.00001 -0.00031 0.00000 0.00000 102 4ZZ -0.00008 0.00001 -0.00004 0.00000 0.00000 103 4XY -0.00007 -0.00002 0.00005 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00003 105 4YZ 0.00000 0.00000 0.00000 0.00004 -0.00002 106 12 N 1S -0.00021 0.00000 -0.00038 0.00000 0.00000 107 2S 0.00303 -0.00029 0.00442 0.00000 0.00000 108 2PX 0.00443 -0.00021 0.00019 0.00000 0.00000 109 2PY 0.00059 -0.00051 0.00644 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00109 0.00320 111 3S 0.00519 -0.00143 0.00294 0.00000 0.00000 112 3PX 0.00326 -0.00056 -0.00005 0.00000 0.00000 113 3PY 0.00050 -0.00143 0.00103 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00119 0.00394 115 4XX -0.00023 0.00001 0.00000 0.00000 0.00000 116 4YY 0.00013 -0.00001 -0.00031 0.00000 0.00000 117 4ZZ -0.00008 0.00001 -0.00004 0.00000 0.00000 118 4XY -0.00007 -0.00002 0.00005 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00003 120 4YZ 0.00000 0.00000 0.00000 0.00004 -0.00002 76 77 78 79 80 76 10 N 1S 2.06025 77 2S -0.02568 0.38289 78 2PX 0.00000 0.00000 0.49045 79 2PY 0.00000 0.00000 0.00000 0.55383 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.57227 81 3S -0.03114 0.30356 0.00000 0.00000 0.00000 82 3PX 0.00000 0.00000 0.11139 0.00000 0.00000 83 3PY 0.00000 0.00000 0.00000 0.11816 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.22455 85 4XX -0.00072 -0.00345 0.00000 0.00000 0.00000 86 4YY -0.00077 -0.00293 0.00000 0.00000 0.00000 87 4ZZ -0.00055 -0.00793 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 11 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 -0.00001 -0.00002 -0.00001 0.00000 93 2PX 0.00000 -0.00002 -0.00006 -0.00002 0.00000 94 2PY 0.00000 -0.00001 -0.00002 -0.00001 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 96 3S 0.00001 -0.00031 -0.00153 0.00029 0.00000 97 3PX 0.00003 -0.00077 -0.00185 0.00085 0.00000 98 3PY 0.00002 -0.00034 -0.00039 -0.00022 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00092 100 4XX 0.00000 0.00000 0.00002 0.00001 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00001 0.00001 0.00001 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 -0.00001 -0.00002 -0.00001 0.00000 108 2PX 0.00000 -0.00002 -0.00006 -0.00002 0.00000 109 2PY 0.00000 -0.00001 -0.00002 -0.00001 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 111 3S 0.00001 -0.00031 -0.00153 0.00029 0.00000 112 3PX 0.00003 -0.00077 -0.00185 0.00085 0.00000 113 3PY 0.00002 -0.00034 -0.00039 -0.00022 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00092 115 4XX 0.00000 0.00000 0.00002 0.00001 0.00000 116 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 117 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00001 0.00001 0.00001 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 81 3S 0.41249 82 3PX 0.00000 0.09538 83 3PY 0.00000 0.00000 0.09707 84 3PZ 0.00000 0.00000 0.00000 0.32853 85 4XX -0.00302 0.00000 0.00000 0.00000 0.00093 86 4YY -0.00363 0.00000 0.00000 0.00000 -0.00011 87 4ZZ -0.00826 0.00000 0.00000 0.00000 0.00003 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 11 N 1S 0.00001 0.00004 0.00001 0.00000 0.00000 92 2S -0.00031 -0.00089 -0.00021 0.00000 0.00001 93 2PX -0.00033 -0.00108 0.00054 0.00000 0.00003 94 2PY -0.00091 -0.00070 -0.00036 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 -0.00092 0.00000 96 3S -0.00109 -0.00512 0.00116 0.00000 0.00020 97 3PX -0.00082 -0.00334 0.00306 0.00000 0.00034 98 3PY -0.00314 -0.00155 -0.00024 0.00000 0.00002 99 3PZ 0.00000 0.00000 0.00000 -0.00674 0.00000 100 4XX 0.00012 0.00018 0.00005 0.00000 0.00000 101 4YY 0.00001 0.00004 0.00000 0.00000 0.00000 102 4ZZ -0.00001 -0.00001 -0.00003 0.00000 0.00000 103 4XY 0.00013 0.00009 0.00007 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00013 0.00000 105 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 106 12 N 1S 0.00001 0.00004 0.00001 0.00000 0.00000 107 2S -0.00031 -0.00089 -0.00021 0.00000 0.00001 108 2PX -0.00033 -0.00108 0.00054 0.00000 0.00003 109 2PY -0.00091 -0.00070 -0.00036 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 -0.00092 0.00000 111 3S -0.00109 -0.00512 0.00116 0.00000 0.00020 112 3PX -0.00082 -0.00334 0.00306 0.00000 0.00034 113 3PY -0.00314 -0.00155 -0.00024 0.00000 0.00002 114 3PZ 0.00000 0.00000 0.00000 -0.00674 0.00000 115 4XX 0.00012 0.00018 0.00005 0.00000 0.00000 116 4YY 0.00001 0.00004 0.00000 0.00000 0.00000 117 4ZZ -0.00001 -0.00001 -0.00003 0.00000 0.00000 118 4XY 0.00013 0.00009 0.00007 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00013 0.00000 120 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 86 87 88 89 90 86 4YY 0.00075 87 4ZZ 0.00012 0.00060 88 4XY 0.00000 0.00000 0.00025 89 4XZ 0.00000 0.00000 0.00000 0.00005 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00011 91 11 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2PX -0.00001 0.00000 0.00002 0.00000 0.00000 94 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S -0.00004 -0.00001 0.00010 0.00000 0.00000 97 3PX -0.00013 -0.00004 0.00015 0.00000 0.00000 98 3PY 0.00004 0.00001 0.00000 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00005 0.00007 100 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2PX -0.00001 0.00000 0.00002 0.00000 0.00000 109 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S -0.00004 -0.00001 0.00010 0.00000 0.00000 112 3PX -0.00013 -0.00004 0.00015 0.00000 0.00000 113 3PY 0.00004 0.00001 0.00000 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00005 0.00007 115 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 116 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 117 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 92 93 94 95 91 11 N 1S 2.06025 92 2S -0.02568 0.38289 93 2PX 0.00000 0.00000 0.53799 94 2PY 0.00000 0.00000 0.00000 0.50629 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.57227 96 3S -0.03114 0.30356 0.00000 0.00000 0.00000 97 3PX 0.00000 0.00000 0.11646 0.00000 0.00000 98 3PY 0.00000 0.00000 0.00000 0.11309 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.22455 100 4XX -0.00076 -0.00306 0.00000 0.00000 0.00000 101 4YY -0.00074 -0.00332 0.00000 0.00000 0.00000 102 4ZZ -0.00055 -0.00793 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 -0.00001 0.00000 -0.00003 0.00000 108 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PY 0.00000 -0.00003 0.00000 -0.00011 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 111 3S 0.00001 -0.00031 0.00000 -0.00124 0.00000 112 3PX 0.00000 0.00000 0.00038 0.00000 0.00000 113 3PY 0.00005 -0.00111 0.00000 -0.00198 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00092 115 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 116 4YY 0.00000 0.00001 0.00000 0.00005 0.00000 117 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 97 98 99 100 96 3S 0.41249 97 3PX 0.00000 0.09664 98 3PY 0.00000 0.00000 0.09581 99 3PZ 0.00000 0.00000 0.00000 0.32853 100 4XX -0.00348 0.00000 0.00000 0.00000 0.00049 101 4YY -0.00317 0.00000 0.00000 0.00000 -0.00001 102 4ZZ -0.00826 0.00000 0.00000 0.00000 0.00010 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 N 1S 0.00001 0.00000 0.00005 0.00000 0.00000 107 2S -0.00031 0.00000 -0.00111 0.00000 0.00000 108 2PX 0.00000 0.00038 0.00000 0.00000 0.00000 109 2PY -0.00124 0.00000 -0.00198 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 -0.00092 0.00000 111 3S -0.00109 0.00000 -0.00396 0.00000 -0.00005 112 3PX 0.00000 0.00207 0.00000 0.00000 0.00000 113 3PY -0.00396 0.00000 -0.00414 0.00000 -0.00009 114 3PZ 0.00000 0.00000 0.00000 -0.00674 0.00000 115 4XX -0.00005 0.00000 -0.00009 0.00000 0.00000 116 4YY 0.00031 0.00000 0.00055 0.00000 0.00000 117 4ZZ -0.00001 0.00000 -0.00004 0.00000 0.00000 118 4XY 0.00000 -0.00003 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00012 0.00000 101 102 103 104 105 101 4YY 0.00058 102 4ZZ 0.00005 0.00060 103 4XY 0.00000 0.00000 0.00065 104 4XZ 0.00000 0.00000 0.00000 0.00010 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00007 106 12 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00001 0.00000 0.00000 0.00000 0.00000 108 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PY 0.00005 0.00000 0.00000 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S 0.00031 -0.00001 0.00000 0.00000 0.00000 112 3PX 0.00000 0.00000 -0.00003 0.00000 0.00000 113 3PY 0.00055 -0.00004 0.00000 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00012 115 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 116 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 117 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 107 108 109 110 106 12 N 1S 2.06025 107 2S -0.02568 0.38289 108 2PX 0.00000 0.00000 0.53798 109 2PY 0.00000 0.00000 0.00000 0.50630 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.57227 111 3S -0.03114 0.30356 0.00000 0.00000 0.00000 112 3PX 0.00000 0.00000 0.11647 0.00000 0.00000 113 3PY 0.00000 0.00000 0.00000 0.11308 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.22455 115 4XX -0.00076 -0.00306 0.00000 0.00000 0.00000 116 4YY -0.00074 -0.00332 0.00000 0.00000 0.00000 117 4ZZ -0.00055 -0.00793 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 112 113 114 115 111 3S 0.41249 112 3PX 0.00000 0.09666 113 3PY 0.00000 0.00000 0.09580 114 3PZ 0.00000 0.00000 0.00000 0.32853 115 4XX -0.00348 0.00000 0.00000 0.00000 0.00049 116 4YY -0.00317 0.00000 0.00000 0.00000 -0.00001 117 4ZZ -0.00826 0.00000 0.00000 0.00000 0.00010 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 116 4YY 0.00058 117 4ZZ 0.00005 0.00060 118 4XY 0.00000 0.00000 0.00065 119 4XZ 0.00000 0.00000 0.00000 0.00010 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00007 Gross orbital populations: 1 1 1 H 1S 0.52875 2 2S 0.55189 3 3PX 0.00513 4 3PY 0.00042 5 3PZ 0.00052 6 2 H 1S 0.52087 7 2S 0.20148 8 3PX 0.00807 9 3PY 0.01221 10 3PZ 0.00700 11 3 H 1S 0.52875 12 2S 0.55189 13 3PX 0.00160 14 3PY 0.00395 15 3PZ 0.00052 16 4 H 1S 0.52087 17 2S 0.20148 18 3PX 0.01428 19 3PY 0.00600 20 3PZ 0.00700 21 5 H 1S 0.52875 22 2S 0.55189 23 3PX 0.00160 24 3PY 0.00395 25 3PZ 0.00052 26 6 H 1S 0.52087 27 2S 0.20148 28 3PX 0.00807 29 3PY 0.01221 30 3PZ 0.00700 31 7 B 1S 1.99177 32 2S 0.54678 33 2PX 0.61130 34 2PY 0.63447 35 2PZ 0.25163 36 3S 0.24549 37 3PX 0.05924 38 3PY 0.09914 39 3PZ 0.16726 40 4XX 0.02927 41 4YY 0.02597 42 4ZZ -0.02133 43 4XY 0.02978 44 4XZ 0.01361 45 4YZ 0.00820 46 8 B 1S 1.99177 47 2S 0.54678 48 2PX 0.61130 49 2PY 0.63447 50 2PZ 0.25163 51 3S 0.24549 52 3PX 0.05927 53 3PY 0.09911 54 3PZ 0.16726 55 4XX 0.02927 56 4YY 0.02597 57 4ZZ -0.02133 58 4XY 0.02978 59 4XZ 0.01361 60 4YZ 0.00820 61 9 B 1S 1.99177 62 2S 0.54678 63 2PX 0.64605 64 2PY 0.59972 65 2PZ 0.25163 66 3S 0.24549 67 3PX 0.11906 68 3PY 0.03932 69 3PZ 0.16726 70 4XX 0.02267 71 4YY 0.02927 72 4ZZ -0.02133 73 4XY 0.03307 74 4XZ 0.00549 75 4YZ 0.01631 76 10 N 1S 1.99164 77 2S 0.77181 78 2PX 0.80676 79 2PY 0.88743 80 2PZ 0.86380 81 3S 0.79864 82 3PX 0.35005 83 3PY 0.33531 84 3PZ 0.68628 85 4XX -0.00372 86 4YY -0.00295 87 4ZZ -0.01870 88 4XY 0.00303 89 4XZ 0.00056 90 4YZ 0.00113 91 11 N 1S 1.99164 92 2S 0.77181 93 2PX 0.86727 94 2PY 0.82693 95 2PZ 0.86380 96 3S 0.79864 97 3PX 0.33899 98 3PY 0.34638 99 3PZ 0.68628 100 4XX -0.00505 101 4YY -0.00543 102 4ZZ -0.01870 103 4XY 0.00683 104 4XZ 0.00099 105 4YZ 0.00070 106 12 N 1S 1.99164 107 2S 0.77181 108 2PX 0.86726 109 2PY 0.82693 110 2PZ 0.86380 111 3S 0.79864 112 3PX 0.33901 113 3PY 0.34636 114 3PZ 0.68628 115 4XX -0.00505 116 4YY -0.00543 117 4ZZ -0.01870 118 4XY 0.00683 119 4XZ 0.00099 120 4YZ 0.00070 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.779576 -0.003444 -0.000098 0.000008 -0.000098 -0.003444 2 H -0.003444 0.455291 -0.003444 -0.000107 0.000008 -0.000107 3 H -0.000098 -0.003444 0.779576 -0.003444 -0.000098 0.000008 4 H 0.000008 -0.000107 -0.003444 0.455291 -0.003444 -0.000107 5 H -0.000098 0.000008 -0.000098 -0.003444 0.779576 -0.003444 6 H -0.003444 -0.000107 0.000008 -0.000107 -0.003444 0.455291 7 B 0.002906 0.000832 0.002907 -0.030044 0.383120 -0.030036 8 B 0.002907 -0.030044 0.383120 -0.030036 0.002906 0.000832 9 B 0.383120 -0.030036 0.002906 0.000832 0.002907 -0.030044 10 N -0.000062 0.002242 -0.037329 0.356184 -0.037323 0.002242 11 N -0.037329 0.356184 -0.037323 0.002242 -0.000062 0.002242 12 N -0.037323 0.002242 -0.000062 0.002242 -0.037329 0.356184 7 8 9 10 11 12 1 H 0.002906 0.002907 0.383120 -0.000062 -0.037329 -0.037323 2 H 0.000832 -0.030044 -0.030036 0.002242 0.356184 0.002242 3 H 0.002907 0.383120 0.002906 -0.037329 -0.037323 -0.000062 4 H -0.030044 -0.030036 0.000832 0.356184 0.002242 0.002242 5 H 0.383120 0.002906 0.002907 -0.037323 -0.000062 -0.037329 6 H -0.030036 0.000832 -0.030044 0.002242 0.002242 0.356184 7 B 3.477652 -0.009038 -0.009038 0.460208 -0.017041 0.460149 8 B -0.009038 3.477652 -0.009038 0.460149 0.460208 -0.017041 9 B -0.009038 -0.009038 3.477652 -0.017041 0.460149 0.460208 10 N 0.460208 0.460149 -0.017041 6.335089 -0.026636 -0.026636 11 N -0.017041 0.460208 0.460149 -0.026636 6.335089 -0.026636 12 N 0.460149 -0.017041 0.460208 -0.026636 -0.026636 6.335089 Mulliken charges: 1 1 H -0.086719 2 H 0.250384 3 H -0.086719 4 H 0.250384 5 H -0.086719 6 H 0.250384 7 B 0.307422 8 B 0.307422 9 B 0.307422 10 N -0.471087 11 N -0.471087 12 N -0.471087 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B 0.220703 8 B 0.220703 9 B 0.220703 10 N -0.220703 11 N -0.220703 12 N -0.220703 APT charges: 1 1 H -0.206391 2 H 0.188865 3 H -0.206397 4 H 0.188874 5 H -0.206397 6 H 0.188865 7 B 0.838017 8 B 0.838017 9 B 0.838010 10 N -0.820546 11 N -0.820500 12 N -0.820500 Sum of APT charges = -0.00008 APT charges with hydrogens summed into heavy atoms: 1 7 B 0.631620 8 B 0.631620 9 B 0.631619 10 N -0.631672 11 N -0.631635 12 N -0.631635 Electronic spatial extent (au): = 476.2633 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.2435 YY= -33.2435 ZZ= -36.8214 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1926 YY= 1.1926 ZZ= -2.3853 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -14.3917 YYY= -0.0003 ZZZ= 0.0000 XYY= 14.3917 XXY= 0.0003 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -303.8723 YYYY= -303.8723 ZZZZ= -36.6048 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -101.2908 XXZZ= -61.7555 YYZZ= -61.7555 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.977428650155D+02 E-N=-9.594881124468D+02 KE= 2.403796382909D+02 Symmetry A' KE= 2.321915810781D+02 Symmetry A" KE= 8.188057212790D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (E')--O -14.315462 21.954831 2 (E')--O -14.315462 21.954831 3 (A')--O -14.315459 21.954763 4 (A')--O -6.746798 10.796650 5 (E')--O -6.746790 10.794926 6 (E')--O -6.746790 10.794926 7 (A')--O -0.888510 1.824992 8 (E')--O -0.835120 1.979202 9 (E')--O -0.835120 1.979202 10 (A')--O -0.551314 1.276483 11 (E')--O -0.524544 1.473060 12 (E')--O -0.524544 1.473060 13 (E')--O -0.433999 1.481273 14 (E')--O -0.433999 1.481273 15 (A')--O -0.431973 1.596568 16 (A')--O -0.386486 0.902867 17 (A")--O -0.361292 1.143142 18 (E')--O -0.319945 1.188442 19 (E')--O -0.319945 1.188442 20 (E")--O -0.275903 1.475444 21 (E")--O -0.275903 1.475444 22 (E")--V 0.024221 1.052964 23 (E")--V 0.024221 1.052964 24 (A')--V 0.089530 1.039917 25 (E')--V 0.118244 1.085611 26 (E')--V 0.118244 1.085611 27 (A")--V 0.124976 1.392549 28 (A')--V 0.169045 1.092047 29 (E')--V 0.196431 1.111775 30 (E')--V 0.196431 1.111775 31 (A')--V 0.242525 0.752738 32 (E')--V 0.271827 1.069783 33 (E')--V 0.271827 1.069783 34 (A')--V 0.287087 1.027270 35 (E')--V 0.345617 1.607863 36 (E')--V 0.345617 1.607863 37 (A")--V 0.421098 1.588635 38 (E')--V 0.454976 1.253652 39 (E')--V 0.454976 1.253652 40 (E")--V 0.479131 1.517012 41 (E")--V 0.479131 1.517012 42 (A')--V 0.500847 1.391419 43 (E')--V 0.553033 2.133044 44 (E')--V 0.553033 2.133044 45 (A')--V 0.636774 3.007501 46 (A')--V 0.670099 2.913794 47 (E')--V 0.763920 2.073276 48 (E')--V 0.763920 2.073276 49 (E")--V 0.790192 2.857757 50 (E")--V 0.790192 2.857757 51 (E')--V 0.838026 2.552414 52 (E')--V 0.838026 2.552414 53 (A')--V 0.874280 1.928351 54 (A")--V 0.880283 2.876413 55 (A')--V 0.884994 2.845197 56 (E')--V 0.889116 2.602058 57 (E')--V 0.889116 2.602058 58 (A')--V 1.020906 2.261565 59 (E')--V 1.072197 2.407036 60 (E')--V 1.072197 2.407036 61 (A")--V 1.093473 2.039153 62 (A')--V 1.110842 2.632466 63 (A")--V 1.129030 2.032555 64 (E")--V 1.209580 2.101116 65 (E")--V 1.209580 2.101116 66 (E')--V 1.247117 2.313100 67 (E')--V 1.247117 2.313100 68 (E")--V 1.308546 2.291377 69 (E")--V 1.308546 2.291377 70 (A')--V 1.310368 2.176759 71 (E')--V 1.421694 2.745413 72 (E')--V 1.421694 2.745413 73 (A')--V 1.498524 2.514552 74 (A')--V 1.662682 3.325409 75 (E')--V 1.744712 3.159494 76 (E')--V 1.744712 3.159494 77 (E')--V 1.802647 3.023624 78 (E')--V 1.802647 3.023624 79 (E")--V 1.847953 2.817966 80 (E")--V 1.847953 2.817966 81 (A")--V 1.913979 2.886402 82 (E')--V 1.932778 3.310368 83 (E')--V 1.932778 3.310368 84 (A')--V 1.989086 3.270362 85 (E")--V 2.148712 3.311191 86 (E")--V 2.148712 3.311191 87 (A')--V 2.299223 3.603817 88 (A")--V 2.325158 3.124081 89 (E')--V 2.330703 3.547974 90 (E')--V 2.330703 3.547974 91 (E")--V 2.347314 3.141233 92 (E")--V 2.347314 3.141233 93 (A')--V 2.356571 3.796386 94 (E')--V 2.376931 3.711611 95 (E')--V 2.376931 3.711611 96 (A')--V 2.441123 3.419812 97 (A")--V 2.472440 3.627344 98 (E')--V 2.496162 3.783993 99 (E')--V 2.496162 3.783993 100 (E")--V 2.598357 3.553896 101 (E")--V 2.598357 3.553896 102 (E')--V 2.711189 4.140370 103 (E')--V 2.711189 4.140370 104 (A")--V 2.735256 3.729301 105 (E')--V 2.900523 4.501334 106 (E')--V 2.900523 4.501334 107 (A')--V 2.901296 4.661280 108 (A')--V 3.113273 4.563996 109 (E')--V 3.148205 4.609139 110 (E')--V 3.148205 4.609139 111 (A')--V 3.152370 5.005724 112 (E')--V 3.442176 5.692391 113 (E')--V 3.442176 5.692391 114 (A')--V 3.565733 6.696989 115 (E')--V 3.629122 7.638133 116 (E')--V 3.629122 7.638133 117 (A')--V 4.020292 7.867262 118 (E')--V 4.166186 9.795189 119 (E')--V 4.166186 9.795189 120 (A')--V 4.313033 8.870829 Total kinetic energy from orbitals= 2.403796382909D+02 Exact polarizability: 62.444 0.000 62.446 0.000 0.000 27.638 Approx polarizability: 84.827 0.000 84.827 0.000 0.000 40.288 ******************************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 D3h 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 H 1 S Val( 1S) 1.07585 0.01000 2 H 1 S Ryd( 2S) 0.00025 0.73748 3 H 1 px Ryd( 2p) 0.00042 2.96324 4 H 1 py Ryd( 2p) 0.00001 2.39949 5 H 1 pz Ryd( 2p) 0.00001 2.22599 6 H 2 S Val( 1S) 0.56573 0.16529 7 H 2 S Ryd( 2S) 0.00101 0.62900 8 H 2 px Ryd( 2p) 0.00040 2.65617 9 H 2 py Ryd( 2p) 0.00049 2.94725 10 H 2 pz Ryd( 2p) 0.00039 2.26811 11 H 3 S Val( 1S) 1.07585 0.01000 12 H 3 S Ryd( 2S) 0.00025 0.73748 13 H 3 px Ryd( 2p) 0.00011 2.54043 14 H 3 py Ryd( 2p) 0.00032 2.82230 15 H 3 pz Ryd( 2p) 0.00001 2.22599 16 H 4 S Val( 1S) 0.56573 0.16529 17 H 4 S Ryd( 2S) 0.00101 0.62900 18 H 4 px Ryd( 2p) 0.00053 3.09278 19 H 4 py Ryd( 2p) 0.00035 2.51064 20 H 4 pz Ryd( 2p) 0.00039 2.26811 21 H 5 S Val( 1S) 1.07585 0.01000 22 H 5 S Ryd( 2S) 0.00025 0.73748 23 H 5 px Ryd( 2p) 0.00011 2.54043 24 H 5 py Ryd( 2p) 0.00032 2.82231 25 H 5 pz Ryd( 2p) 0.00001 2.22599 26 H 6 S Val( 1S) 0.56573 0.16529 27 H 6 S Ryd( 2S) 0.00101 0.62900 28 H 6 px Ryd( 2p) 0.00040 2.65617 29 H 6 py Ryd( 2p) 0.00049 2.94725 30 H 6 pz Ryd( 2p) 0.00039 2.26811 31 B 7 S Cor( 1S) 1.99917 -6.65184 32 B 7 S Val( 2S) 0.62940 0.07001 33 B 7 S Ryd( 3S) 0.00092 0.77018 34 B 7 S Ryd( 4S) 0.00018 3.14033 35 B 7 px Val( 2p) 0.54927 0.19360 36 B 7 px Ryd( 3p) 0.00446 0.49240 37 B 7 py Val( 2p) 0.68983 0.19762 38 B 7 py Ryd( 3p) 0.00365 0.57867 39 B 7 pz Val( 2p) 0.37016 0.01427 40 B 7 pz Ryd( 3p) 0.00048 0.44326 41 B 7 dxy Ryd( 3d) 0.00150 2.20027 42 B 7 dxz Ryd( 3d) 0.00102 1.56178 43 B 7 dyz Ryd( 3d) 0.00072 1.52590 44 B 7 dx2y2 Ryd( 3d) 0.00177 2.08651 45 B 7 dz2 Ryd( 3d) 0.00050 1.90434 46 B 8 S Cor( 1S) 1.99917 -6.65184 47 B 8 S Val( 2S) 0.62940 0.07001 48 B 8 S Ryd( 3S) 0.00092 0.77018 49 B 8 S Ryd( 4S) 0.00018 3.14033 50 B 8 px Val( 2p) 0.54927 0.19360 51 B 8 px Ryd( 3p) 0.00446 0.49235 52 B 8 py Val( 2p) 0.68982 0.19762 53 B 8 py Ryd( 3p) 0.00365 0.57872 54 B 8 pz Val( 2p) 0.37016 0.01427 55 B 8 pz Ryd( 3p) 0.00048 0.44326 56 B 8 dxy Ryd( 3d) 0.00150 2.20026 57 B 8 dxz Ryd( 3d) 0.00102 1.56178 58 B 8 dyz Ryd( 3d) 0.00072 1.52590 59 B 8 dx2y2 Ryd( 3d) 0.00177 2.08652 60 B 8 dz2 Ryd( 3d) 0.00050 1.90434 61 B 9 S Cor( 1S) 1.99917 -6.65184 62 B 9 S Val( 2S) 0.62940 0.07001 63 B 9 S Ryd( 3S) 0.00092 0.77018 64 B 9 S Ryd( 4S) 0.00018 3.14033 65 B 9 px Val( 2p) 0.76010 0.19962 66 B 9 px Ryd( 3p) 0.00325 0.62186 67 B 9 py Val( 2p) 0.47899 0.19160 68 B 9 py Ryd( 3p) 0.00486 0.44922 69 B 9 pz Val( 2p) 0.37016 0.01427 70 B 9 pz Ryd( 3p) 0.00048 0.44326 71 B 9 dxy Ryd( 3d) 0.00190 2.02964 72 B 9 dxz Ryd( 3d) 0.00057 1.50796 73 B 9 dyz Ryd( 3d) 0.00117 1.57972 74 B 9 dx2y2 Ryd( 3d) 0.00136 2.25714 75 B 9 dz2 Ryd( 3d) 0.00050 1.90434 76 N 10 S Cor( 1S) 1.99943 -14.13063 77 N 10 S Val( 2S) 1.38325 -0.58958 78 N 10 S Ryd( 3S) 0.00034 1.59056 79 N 10 S Ryd( 4S) 0.00002 3.78969 80 N 10 px Val( 2p) 1.48619 -0.22333 81 N 10 px Ryd( 3p) 0.00238 1.28104 82 N 10 py Val( 2p) 1.60172 -0.28165 83 N 10 py Ryd( 3p) 0.00094 1.15452 84 N 10 pz Val( 2p) 1.62705 -0.22312 85 N 10 pz Ryd( 3p) 0.00005 0.82007 86 N 10 dxy Ryd( 3d) 0.00014 2.54161 87 N 10 dxz Ryd( 3d) 0.00007 1.94398 88 N 10 dyz Ryd( 3d) 0.00004 1.98330 89 N 10 dx2y2 Ryd( 3d) 0.00039 2.73150 90 N 10 dz2 Ryd( 3d) 0.00040 2.36136 91 N 11 S Cor( 1S) 1.99943 -14.13063 92 N 11 S Val( 2S) 1.38325 -0.58958 93 N 11 S Ryd( 3S) 0.00034 1.59056 94 N 11 S Ryd( 4S) 0.00002 3.78969 95 N 11 px Val( 2p) 1.57283 -0.26707 96 N 11 px Ryd( 3p) 0.00130 1.18615 97 N 11 py Val( 2p) 1.51507 -0.23791 98 N 11 py Ryd( 3p) 0.00202 1.24941 99 N 11 pz Val( 2p) 1.62705 -0.22312 100 N 11 pz Ryd( 3p) 0.00005 0.82007 101 N 11 dxy Ryd( 3d) 0.00033 2.68403 102 N 11 dxz Ryd( 3d) 0.00005 1.97347 103 N 11 dyz Ryd( 3d) 0.00006 1.95381 104 N 11 dx2y2 Ryd( 3d) 0.00021 2.58908 105 N 11 dz2 Ryd( 3d) 0.00040 2.36136 106 N 12 S Cor( 1S) 1.99943 -14.13063 107 N 12 S Val( 2S) 1.38325 -0.58958 108 N 12 S Ryd( 3S) 0.00034 1.59056 109 N 12 S Ryd( 4S) 0.00002 3.78969 110 N 12 px Val( 2p) 1.57284 -0.26707 111 N 12 px Ryd( 3p) 0.00130 1.18615 112 N 12 py Val( 2p) 1.51507 -0.23791 113 N 12 py Ryd( 3p) 0.00202 1.24941 114 N 12 pz Val( 2p) 1.62705 -0.22312 115 N 12 pz Ryd( 3p) 0.00005 0.82007 116 N 12 dxy Ryd( 3d) 0.00033 2.68403 117 N 12 dxz Ryd( 3d) 0.00005 1.97347 118 N 12 dyz Ryd( 3d) 0.00006 1.95381 119 N 12 dx2y2 Ryd( 3d) 0.00021 2.58908 120 N 12 dz2 Ryd( 3d) 0.00040 2.36136 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 -0.07655 0.00000 1.07585 0.00069 1.07655 H 2 0.43198 0.00000 0.56573 0.00228 0.56802 H 3 -0.07655 0.00000 1.07585 0.00069 1.07655 H 4 0.43198 0.00000 0.56573 0.00228 0.56802 H 5 -0.07655 0.00000 1.07585 0.00069 1.07655 H 6 0.43198 0.00000 0.56573 0.00228 0.56802 B 7 0.74698 1.99917 2.23865 0.01520 4.25302 B 8 0.74698 1.99917 2.23865 0.01520 4.25302 B 9 0.74698 1.99917 2.23865 0.01520 4.25302 N 10 -1.10241 1.99943 6.09820 0.00478 8.10241 N 11 -1.10241 1.99943 6.09820 0.00478 8.10241 N 12 -1.10241 1.99943 6.09820 0.00478 8.10241 ======================================================================= * Total * 0.00000 11.99579 29.93532 0.06889 42.00000 Natural Population -------------------------------------------------------- Core 11.99579 ( 99.9649% of 12) Valence 29.93532 ( 99.7844% of 30) Natural Minimal Basis 41.93111 ( 99.8360% of 42) Natural Rydberg Basis 0.06889 ( 0.1640% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- H 1 1S( 1.08) H 2 1S( 0.57) H 3 1S( 1.08) H 4 1S( 0.57) H 5 1S( 1.08) H 6 1S( 0.57) B 7 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) B 8 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) B 9 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) N 10 [core]2S( 1.38)2p( 4.71) N 11 [core]2S( 1.38)2p( 4.71) N 12 [core]2S( 1.38)2p( 4.71) 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 40.69826 1.30174 6 12 0 3 3 3 0.03 2(2) 1.90 40.69826 1.30174 6 12 0 3 3 3 0.03 3(1) 1.80 41.27977 0.72023 6 15 0 0 0 3 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 11.99579 ( 99.965% of 12) Valence Lewis 29.28398 ( 97.613% of 30) ================== ============================ Total Lewis 41.27977 ( 98.285% of 42) ----------------------------------------------------- Valence non-Lewis 0.67697 ( 1.612% of 42) Rydberg non-Lewis 0.04325 ( 0.103% of 42) ================== ============================ Total non-Lewis 0.72023 ( 1.715% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98670) BD ( 1) H 1 - B 9 ( 54.03%) 0.7351* H 1 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 -0.0192 0.0000 0.0000 ( 45.97%) 0.6780* B 9 s( 37.47%)p 1.67( 62.46%)d 0.00( 0.07%) -0.0006 0.6120 0.0129 -0.0016 0.7899 -0.0269 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0236 -0.0098 2. (1.98495) BD ( 1) H 2 - N 11 ( 28.08%) 0.5299* H 2 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 -0.0148 -0.0256 0.0000 ( 71.92%) 0.8481* N 11 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) -0.0002 0.4776 -0.0114 0.0006 0.4391 0.0065 0.7606 0.0113 0.0000 0.0000 0.0105 0.0000 0.0000 -0.0061 -0.0119 3. (1.98670) BD ( 1) H 3 - B 8 ( 54.03%) 0.7351* H 3 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0096 -0.0166 0.0000 ( 45.97%) 0.6780* B 8 s( 37.47%)p 1.67( 62.46%)d 0.00( 0.07%) -0.0006 0.6120 0.0129 -0.0016 -0.3949 0.0134 0.6840 -0.0233 0.0000 0.0000 -0.0204 0.0000 0.0000 -0.0118 -0.0098 4. (1.98495) BD ( 1) H 4 - N 10 ( 28.08%) 0.5299* H 4 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 -0.0295 0.0000 0.0000 ( 71.92%) 0.8481* N 10 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) 0.0002 -0.4776 0.0114 -0.0006 0.8782 0.0131 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0122 0.0119 5. (1.98670) BD ( 1) H 5 - B 7 ( 54.03%) 0.7351* H 5 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0096 0.0166 0.0000 ( 45.97%) 0.6780* B 7 s( 37.47%)p 1.67( 62.46%)d 0.00( 0.07%) -0.0006 0.6120 0.0129 -0.0016 -0.3949 0.0135 -0.6840 0.0233 0.0000 0.0000 0.0204 0.0000 0.0000 -0.0118 -0.0098 6. (1.98495) BD ( 1) H 6 - N 12 ( 28.08%) 0.5299* H 6 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 0.0148 -0.0256 0.0000 ( 71.92%) 0.8481* N 12 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) 0.0002 -0.4776 0.0114 -0.0006 -0.4391 -0.0065 0.7606 0.0113 0.0000 0.0000 0.0105 0.0000 0.0000 0.0061 0.0119 7. (1.98438) BD ( 1) B 7 - N 10 ( 23.53%) 0.4851* B 7 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 0.3933 0.0538 -0.7260 -0.0213 0.0000 0.0000 0.0360 0.0000 0.0000 0.0273 0.0206 ( 76.47%) 0.8745* N 10 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 -0.3379 0.0159 0.7071 -0.0001 0.0000 0.0000 0.0057 0.0000 0.0000 0.0044 0.0085 8. (1.82091) BD ( 2) B 7 - N 10 ( 11.79%) 0.3433* B 7 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 -0.0220 0.0573 0.0000 0.0000 ( 88.21%) 0.9392* N 10 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0046 -0.0005 0.0000 0.0000 9. (1.98438) BD ( 1) B 7 - N 12 ( 23.53%) 0.4851* B 7 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 -0.8253 -0.0453 -0.0224 0.0359 0.0000 0.0000 -0.0057 0.0000 0.0000 -0.0449 0.0206 ( 76.47%) 0.8745* N 12 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.7813 -0.0081 0.0609 0.0137 0.0000 0.0000 -0.0009 0.0000 0.0000 -0.0071 0.0085 10. (1.98438) BD ( 1) B 8 - N 10 ( 23.53%) 0.4851* B 8 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.3933 -0.0538 -0.7260 -0.0213 0.0000 0.0000 0.0360 0.0000 0.0000 -0.0273 -0.0206 ( 76.47%) 0.8745* N 10 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.3379 -0.0159 0.7071 -0.0001 0.0000 0.0000 0.0057 0.0000 0.0000 -0.0044 -0.0085 11. (1.98438) BD ( 1) B 8 - N 11 ( 23.53%) 0.4851* B 8 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 -0.8253 -0.0453 0.0224 -0.0359 0.0000 0.0000 0.0057 0.0000 0.0000 -0.0449 0.0206 ( 76.47%) 0.8745* N 11 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.7813 -0.0080 -0.0609 -0.0137 0.0000 0.0000 0.0009 0.0000 0.0000 -0.0071 0.0085 12. (1.82091) BD ( 2) B 8 - N 11 ( 11.79%) 0.3433* B 8 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 0.0606 -0.0096 0.0000 0.0000 ( 88.21%) 0.9392* N 11 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 -0.0027 -0.0037 0.0000 0.0000 13. (1.98438) BD ( 1) B 9 - N 11 ( 23.53%) 0.4851* B 9 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.4321 0.0085 0.7036 0.0572 0.0000 0.0000 -0.0417 0.0000 0.0000 -0.0175 -0.0206 ( 76.47%) 0.8745* N 11 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.4434 0.0079 -0.6461 0.0138 0.0000 0.0000 -0.0067 0.0000 0.0000 -0.0028 -0.0085 14. (1.98438) BD ( 1) B 9 - N 12 ( 23.53%) 0.4851* B 9 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.4321 0.0085 -0.7036 -0.0572 0.0000 0.0000 0.0417 0.0000 0.0000 -0.0175 -0.0206 ( 76.47%) 0.8745* N 12 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.4434 0.0079 0.6461 -0.0138 0.0000 0.0000 0.0067 0.0000 0.0000 -0.0028 -0.0085 15. (1.82091) BD ( 2) B 9 - N 12 ( 11.79%) 0.3433* B 9 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 -0.0386 -0.0477 0.0000 0.0000 ( 88.21%) 0.9392* N 12 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 -0.0019 0.0042 0.0000 0.0000 16. (1.99917) CR ( 1) B 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0008 0.0000 0.0000 -0.0001 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99917) CR ( 1) B 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0008 0.0000 0.0000 -0.0001 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 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0008 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99943) CR ( 1) N 10 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99943) CR ( 1) N 11 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 12 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 22. (0.00025) RY*( 1) H 1 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 0.0347 0.0000 0.0000 23. (0.00001) RY*( 2) H 1 s( 0.16%)p99.99( 99.84%) 24. (0.00001) RY*( 3) H 1 s( 0.00%)p 1.00(100.00%) 25. (0.00001) RY*( 4) H 1 s( 0.00%)p 1.00(100.00%) 26. (0.00102) RY*( 1) H 2 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 0.0598 0.1036 0.0000 27. (0.00039) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 28. (0.00035) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.8660 -0.5000 0.0000 29. (0.00001) RY*( 4) H 2 s( 1.52%)p64.90( 98.48%) 30. (0.00025) RY*( 1) H 3 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 -0.0173 0.0301 0.0000 31. (0.00001) RY*( 2) H 3 s( 0.04%)p99.99( 99.96%) 32. (0.00001) RY*( 3) H 3 s( 0.12%)p99.99( 99.88%) 33. (0.00001) RY*( 4) H 3 s( 0.00%)p 1.00(100.00%) 34. (0.00102) RY*( 1) H 4 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 -0.1196 0.0000 0.0000 35. (0.00039) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 36. (0.00035) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 37. (0.00001) RY*( 4) H 4 s( 1.52%)p64.90( 98.48%) 38. (0.00025) RY*( 1) H 5 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 -0.0174 -0.0301 0.0000 39. (0.00001) RY*( 2) H 5 s( 0.04%)p99.99( 99.96%) 40. (0.00001) RY*( 3) H 5 s( 0.12%)p99.99( 99.88%) 41. (0.00001) RY*( 4) H 5 s( 0.00%)p 1.00(100.00%) 42. (0.00102) RY*( 1) H 6 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 0.0598 -0.1036 0.0000 43. (0.00039) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 44. (0.00035) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.8660 0.5000 0.0000 45. (0.00001) RY*( 4) H 6 s( 1.52%)p64.90( 98.48%) 46. (0.00332) RY*( 1) B 7 s( 0.11%)p99.99( 80.11%)d99.99( 19.78%) 0.0000 -0.0053 0.0132 0.0299 0.0201 0.4472 0.0349 0.7743 0.0000 0.0000 0.3829 0.0000 0.0000 -0.2210 -0.0479 47. (0.00272) RY*( 2) B 7 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 -0.0709 0.8630 0.0409 -0.4984 0.0000 0.0000 0.0066 0.0000 0.0000 0.0117 0.0000 48. (0.00202) RY*( 3) B 7 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0476 -0.0156 0.0000 0.8603 -0.5074 0.0000 0.0000 49. (0.00072) RY*( 4) B 7 s( 86.72%)p 0.03( 3.02%)d 0.12( 10.26%) 0.0000 0.0144 0.9311 0.0054 0.0149 -0.0856 0.0258 -0.1483 0.0000 0.0000 0.2762 0.0000 0.0000 -0.1594 0.0306 50. (0.00042) RY*( 5) B 7 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0000 0.0001 0.0499 0.0158 -0.0288 -0.0091 0.0000 0.0000 -0.4992 0.0000 0.0000 -0.8644 0.0000 51. (0.00021) RY*( 6) B 7 s( 86.72%)p 0.02( 1.84%)d 0.13( 11.45%) 0.0000 -0.0031 0.1352 0.9213 -0.0039 0.0677 -0.0067 0.1172 0.0000 0.0000 -0.2927 0.0000 0.0000 0.1692 0.0136 52. (0.00012) RY*( 7) B 7 s( 0.00%)p 1.00( 63.32%)d 0.58( 36.68%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0026 0.7957 0.0000 0.3182 0.5153 0.0000 0.0000 53. (0.00000) RY*( 8) B 7 s( 0.00%)p 1.00( 36.81%)d 1.72( 63.19%) 54. (0.00000) RY*( 9) B 7 s( 26.30%)p 0.57( 14.99%)d 2.23( 58.71%) 55. (0.00001) RY*(10) B 7 s( 0.19%)p 1.20( 0.22%)d99.99( 99.59%) 56. (0.00332) RY*( 1) B 8 s( 0.11%)p99.99( 80.11%)d99.99( 19.78%) 0.0000 -0.0053 0.0132 0.0299 0.0202 0.4469 -0.0349 -0.7744 0.0000 0.0000 -0.3829 0.0000 0.0000 -0.2211 -0.0479 57. (0.00272) RY*( 2) B 8 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 -0.0709 0.8631 -0.0409 0.4982 0.0000 0.0000 -0.0068 0.0000 0.0000 0.0116 0.0000 58. (0.00202) RY*( 3) B 8 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0476 0.0156 0.0000 0.8695 0.4913 0.0000 0.0000 59. (0.00072) RY*( 4) B 8 s( 86.72%)p 0.03( 3.02%)d 0.12( 10.26%) 0.0000 0.0144 0.9311 0.0054 0.0149 -0.0856 -0.0258 0.1482 0.0000 0.0000 -0.2762 0.0000 0.0000 -0.1594 0.0306 60. (0.00042) RY*( 5) B 8 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0000 0.0001 -0.0499 -0.0157 -0.0288 -0.0092 0.0000 0.0000 -0.4990 0.0000 0.0000 0.8645 0.0000 61. (0.00021) RY*( 6) B 8 s( 86.72%)p 0.02( 1.84%)d 0.13( 11.45%) 0.0000 -0.0031 0.1352 0.9213 -0.0039 0.0677 0.0067 -0.1172 0.0000 0.0000 0.2928 0.0000 0.0000 0.1689 0.0136 62. (0.00012) RY*( 7) B 8 s( 0.00%)p 1.00( 63.32%)d 0.58( 36.68%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0026 0.7957 0.0000 0.2872 -0.5332 0.0000 0.0000 63. (0.00000) RY*( 8) B 8 s( 0.00%)p 1.00( 36.81%)d 1.72( 63.19%) 64. (0.00000) RY*( 9) B 8 s( 26.30%)p 0.57( 14.99%)d 2.23( 58.71%) 65. (0.00001) RY*(10) B 8 s( 0.19%)p 1.20( 0.22%)d99.99( 99.59%) 66. (0.00332) RY*( 1) B 9 s( 0.11%)p99.99( 80.11%)d99.99( 19.78%) 0.0000 -0.0053 0.0132 0.0299 -0.0403 -0.8942 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.4421 -0.0479 67. (0.00272) RY*( 2) B 9 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 -0.0818 0.9966 0.0000 0.0000 -0.0135 0.0000 0.0000 -0.0001 0.0000 68. (0.00202) RY*( 3) B 9 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0476 -0.0156 0.0000 0.0093 0.9987 0.0000 0.0000 69. (0.00072) RY*( 4) B 9 s( 86.72%)p 0.03( 3.02%)d 0.12( 10.26%) 0.0000 0.0144 0.9311 0.0054 -0.0297 0.1712 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3189 0.0306 70. (0.00042) RY*( 5) B 9 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0577 0.0182 0.0000 0.0000 0.9982 0.0000 0.0000 -0.0001 0.0000 71. (0.00021) RY*( 6) B 9 s( 86.72%)p 0.02( 1.84%)d 0.13( 11.45%) 0.0000 -0.0031 0.1352 0.9213 0.0077 -0.1354 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 -0.3380 0.0136 72. (0.00012) RY*( 7) B 9 s( 0.00%)p 1.00( 63.32%)d 0.58( 36.68%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0026 0.7957 0.0000 -0.6054 0.0179 0.0000 0.0000 73. (0.00000) RY*( 8) B 9 s( 26.31%)p 0.57( 14.95%)d 2.23( 58.74%) 74. (0.00000) RY*( 9) B 9 s( 0.00%)p 1.00( 36.81%)d 1.72( 63.19%) 75. (0.00001) RY*(10) B 9 s( 0.18%)p 1.47( 0.26%)d99.99( 99.56%) 76. (0.00156) RY*( 1) N 10 s( 0.72%)p99.99( 92.49%)d 9.48( 6.79%) 0.0000 -0.0249 0.0788 -0.0183 -0.0039 -0.9617 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2607 -0.0002 77. (0.00095) RY*( 2) N 10 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0009 0.9952 0.0000 0.0000 -0.0978 0.0000 0.0000 0.0000 0.0000 78. (0.00010) RY*( 3) N 10 s( 81.15%)p 0.00( 0.12%)d 0.23( 18.73%) 0.0000 -0.0044 0.8799 0.1930 -0.0051 -0.0342 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.3793 -0.2086 79. (0.00009) RY*( 4) N 10 s( 0.00%)p 1.00( 58.05%)d 0.72( 41.95%) 80. (0.00004) RY*( 5) N 10 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 81. (0.00003) RY*( 6) N 10 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 82. (0.00002) RY*( 7) N 10 s( 99.66%)p 0.00( 0.11%)d 0.00( 0.22%) 83. (0.00000) RY*( 8) N 10 s( 0.00%)p 1.00( 41.94%)d 1.38( 58.06%) 84. (0.00001) RY*( 9) N 10 s( 13.24%)p 0.54( 7.21%)d 6.01( 79.55%) 85. (0.00001) RY*(10) N 10 s( 5.32%)p 0.01( 0.04%)d17.80( 94.65%) 86. (0.00156) RY*( 1) N 11 s( 0.72%)p99.99( 92.49%)d 9.48( 6.79%) 0.0000 -0.0249 0.0788 -0.0183 0.0019 0.4809 0.0034 0.8328 0.0000 0.0000 -0.2257 0.0000 0.0000 0.1303 -0.0002 87. (0.00095) RY*( 2) N 11 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 0.0000 0.0000 0.0008 0.8618 -0.0005 -0.4977 0.0000 0.0000 0.0489 0.0000 0.0000 0.0847 0.0000 88. (0.00010) RY*( 3) N 11 s( 81.15%)p 0.00( 0.12%)d 0.23( 18.73%) 0.0000 -0.0044 0.8799 0.1930 0.0025 0.0171 0.0044 0.0296 0.0000 0.0000 0.3284 0.0000 0.0000 -0.1897 -0.2086 89. (0.00009) RY*( 4) N 11 s( 0.00%)p 1.00( 58.05%)d 0.72( 41.95%) 90. (0.00004) RY*( 5) N 11 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 91. (0.00003) RY*( 6) N 11 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 92. (0.00002) RY*( 7) N 11 s( 99.68%)p 0.00( 0.11%)d 0.00( 0.22%) 93. (0.00000) RY*( 8) N 11 s( 0.00%)p 1.00( 41.94%)d 1.38( 58.06%) 94. (0.00001) RY*( 9) N 11 s( 13.27%)p 0.54( 7.22%)d 5.99( 79.50%) 95. (0.00001) RY*(10) N 11 s( 5.26%)p 0.01( 0.03%)d17.99( 94.70%) 96. (0.00156) RY*( 1) N 12 s( 0.72%)p99.99( 92.49%)d 9.48( 6.79%) 0.0000 -0.0249 0.0788 -0.0183 0.0020 0.4808 -0.0034 -0.8329 0.0000 0.0000 0.2257 0.0000 0.0000 0.1303 -0.0002 97. (0.00095) RY*( 2) N 12 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 0.0000 0.0000 0.0008 0.8619 0.0005 0.4975 0.0000 0.0000 -0.0489 0.0000 0.0000 0.0847 0.0000 98. (0.00010) RY*( 3) N 12 s( 81.15%)p 0.00( 0.12%)d 0.23( 18.73%) 0.0000 -0.0044 0.8799 0.1930 0.0025 0.0171 -0.0044 -0.0296 0.0000 0.0000 -0.3285 0.0000 0.0000 -0.1896 -0.2086 99. (0.00009) RY*( 4) N 12 s( 0.00%)p 1.00( 58.05%)d 0.72( 41.95%) 100. (0.00004) RY*( 5) N 12 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 101. (0.00003) RY*( 6) N 12 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 102. (0.00002) RY*( 7) N 12 s( 99.68%)p 0.00( 0.11%)d 0.00( 0.22%) 103. (0.00000) RY*( 8) N 12 s( 0.00%)p 1.00( 41.94%)d 1.38( 58.06%) 104. (0.00001) RY*( 9) N 12 s( 13.27%)p 0.54( 7.22%)d 5.99( 79.50%) 105. (0.00001) RY*(10) N 12 s( 5.27%)p 0.01( 0.03%)d17.99( 94.70%) 106. (0.00614) BD*( 1) H 1 - B 9 ( 45.97%) 0.6780* H 1 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0002 0.0192 0.0000 0.0000 ( 54.03%) -0.7351* B 9 s( 37.47%)p 1.67( 62.46%)d 0.00( 0.07%) 0.0006 -0.6120 -0.0129 0.0016 -0.7899 0.0269 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0236 0.0098 107. (0.01234) BD*( 1) H 2 - N 11 ( 71.92%) 0.8481* H 2 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 -0.0148 -0.0256 0.0000 ( 28.08%) -0.5299* N 11 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) -0.0002 0.4776 -0.0114 0.0006 0.4391 0.0065 0.7606 0.0113 0.0000 0.0000 0.0105 0.0000 0.0000 -0.0061 -0.0119 108. (0.00614) BD*( 1) H 3 - B 8 ( 45.97%) 0.6780* H 3 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0002 -0.0096 0.0166 0.0000 ( 54.03%) -0.7351* B 8 s( 37.47%)p 1.67( 62.46%)d 0.00( 0.07%) 0.0006 -0.6120 -0.0129 0.0016 0.3949 -0.0134 -0.6840 0.0233 0.0000 0.0000 0.0204 0.0000 0.0000 0.0118 0.0098 109. (0.01234) BD*( 1) H 4 - N 10 ( 71.92%) 0.8481* H 4 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 -0.0295 0.0000 0.0000 ( 28.08%) -0.5299* N 10 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) 0.0002 -0.4776 0.0114 -0.0006 0.8782 0.0131 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0122 0.0119 110. (0.00614) BD*( 1) H 5 - B 7 ( 45.97%) 0.6780* H 5 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0002 -0.0096 -0.0166 0.0000 ( 54.03%) -0.7351* B 7 s( 37.47%)p 1.67( 62.46%)d 0.00( 0.07%) 0.0006 -0.6120 -0.0129 0.0016 0.3949 -0.0135 0.6840 -0.0233 0.0000 0.0000 -0.0204 0.0000 0.0000 0.0118 0.0098 111. (0.01234) BD*( 1) H 6 - N 12 ( 71.92%) 0.8481* H 6 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 0.0148 -0.0256 0.0000 ( 28.08%) -0.5299* N 12 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) 0.0002 -0.4776 0.0114 -0.0006 -0.4391 -0.0065 0.7606 0.0113 0.0000 0.0000 0.0105 0.0000 0.0000 0.0061 0.0119 112. (0.01539) BD*( 1) B 7 - N 10 ( 76.47%) 0.8745* B 7 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 0.3933 0.0538 -0.7260 -0.0213 0.0000 0.0000 0.0360 0.0000 0.0000 0.0273 0.0206 ( 23.53%) -0.4851* N 10 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 -0.3379 0.0159 0.7071 -0.0001 0.0000 0.0000 0.0057 0.0000 0.0000 0.0044 0.0085 113. (0.17641) BD*( 2) B 7 - N 10 ( 88.21%) 0.9392* B 7 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 -0.0220 0.0573 0.0000 0.0000 ( 11.79%) -0.3433* N 10 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0046 -0.0005 0.0000 0.0000 114. (0.01539) BD*( 1) B 7 - N 12 ( 76.47%) 0.8745* B 7 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 -0.8253 -0.0453 -0.0224 0.0359 0.0000 0.0000 -0.0057 0.0000 0.0000 -0.0449 0.0206 ( 23.53%) -0.4851* N 12 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.7813 -0.0081 0.0609 0.0137 0.0000 0.0000 -0.0009 0.0000 0.0000 -0.0071 0.0085 115. (0.01539) BD*( 1) B 8 - N 10 ( 76.47%) 0.8745* B 8 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.3933 -0.0538 -0.7260 -0.0213 0.0000 0.0000 0.0360 0.0000 0.0000 -0.0273 -0.0206 ( 23.53%) -0.4851* N 10 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.3379 -0.0159 0.7071 -0.0001 0.0000 0.0000 0.0057 0.0000 0.0000 -0.0044 -0.0085 116. (0.01539) BD*( 1) B 8 - N 11 ( 76.47%) 0.8745* B 8 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 -0.8253 -0.0453 0.0224 -0.0359 0.0000 0.0000 0.0057 0.0000 0.0000 -0.0449 0.0206 ( 23.53%) -0.4851* N 11 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.7813 -0.0080 -0.0609 -0.0137 0.0000 0.0000 0.0009 0.0000 0.0000 -0.0071 0.0085 117. (0.17641) BD*( 2) B 8 - N 11 ( 88.21%) 0.9392* B 8 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 0.0606 -0.0096 0.0000 0.0000 ( 11.79%) -0.3433* N 11 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 -0.0027 -0.0037 0.0000 0.0000 118. (0.01539) BD*( 1) B 9 - N 11 ( 76.47%) 0.8745* B 9 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.4321 0.0085 0.7036 0.0572 0.0000 0.0000 -0.0417 0.0000 0.0000 -0.0175 -0.0206 ( 23.53%) -0.4851* N 11 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.4434 0.0079 -0.6461 0.0138 0.0000 0.0000 -0.0067 0.0000 0.0000 -0.0028 -0.0085 119. (0.01539) BD*( 1) B 9 - N 12 ( 76.47%) 0.8745* B 9 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.4321 0.0085 -0.7036 -0.0572 0.0000 0.0000 0.0417 0.0000 0.0000 -0.0175 -0.0206 ( 23.53%) -0.4851* N 12 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.4434 0.0079 0.6461 -0.0138 0.0000 0.0000 0.0067 0.0000 0.0000 -0.0028 -0.0085 120. (0.17641) BD*( 2) B 9 - N 12 ( 88.21%) 0.9392* B 9 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 -0.0386 -0.0477 0.0000 0.0000 ( 11.79%) -0.3433* N 12 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 -0.0019 0.0042 0.0000 0.0000 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 ======================================================================================== 7. BD ( 1) B 7 - N 10 90.0 118.6 90.0 120.9 2.3 90.0 294.5 4.1 8. BD ( 2) B 7 - N 10 90.0 118.6 0.0 0.0 90.0 0.0 0.0 90.0 9. BD ( 1) B 7 - N 12 90.0 1.4 90.0 359.1 2.3 90.0 185.5 4.1 10. BD ( 1) B 8 - N 10 90.0 241.4 90.0 239.1 2.3 90.0 65.5 4.1 11. BD ( 1) B 8 - N 11 90.0 358.6 90.0 0.9 2.3 90.0 174.5 4.1 12. BD ( 2) B 8 - N 11 90.0 358.6 0.0 0.0 90.0 0.0 0.0 90.0 13. BD ( 1) B 9 - N 11 90.0 121.4 90.0 119.1 2.3 90.0 305.5 4.1 14. BD ( 1) B 9 - N 12 90.0 238.6 90.0 240.9 2.3 90.0 54.5 4.1 15. BD ( 2) B 9 - N 12 90.0 238.6 0.0 0.0 90.0 0.0 0.0 90.0 113. BD*( 2) B 7 - N 10 90.0 118.6 0.0 0.0 90.0 0.0 0.0 90.0 117. BD*( 2) B 8 - N 11 90.0 358.6 0.0 0.0 90.0 0.0 0.0 90.0 120. BD*( 2) B 9 - N 12 90.0 238.6 0.0 0.0 90.0 0.0 0.0 90.0 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) H 1 - B 9 / 86. RY*( 1) N 11 0.70 1.88 0.032 1. BD ( 1) H 1 - B 9 / 96. RY*( 1) N 12 0.70 1.88 0.032 1. BD ( 1) H 1 - B 9 /114. BD*( 1) B 7 - N 12 3.38 0.91 0.050 1. BD ( 1) H 1 - B 9 /116. BD*( 1) B 8 - N 11 3.38 0.91 0.050 2. BD ( 1) H 2 - N 11 / 56. RY*( 1) B 8 0.90 1.53 0.033 2. BD ( 1) H 2 - N 11 / 66. RY*( 1) B 9 0.90 1.53 0.033 2. BD ( 1) H 2 - N 11 /115. BD*( 1) B 8 - N 10 1.83 1.12 0.040 2. BD ( 1) H 2 - N 11 /116. BD*( 1) B 8 - N 11 1.12 1.12 0.032 2. BD ( 1) H 2 - N 11 /118. BD*( 1) B 9 - N 11 1.12 1.12 0.032 2. BD ( 1) H 2 - N 11 /119. BD*( 1) B 9 - N 12 1.83 1.12 0.040 3. BD ( 1) H 3 - B 8 / 76. RY*( 1) N 10 0.70 1.88 0.032 3. BD ( 1) H 3 - B 8 / 86. RY*( 1) N 11 0.70 1.88 0.032 3. BD ( 1) H 3 - B 8 /112. BD*( 1) B 7 - N 10 3.38 0.91 0.050 3. BD ( 1) H 3 - B 8 /118. BD*( 1) B 9 - N 11 3.38 0.91 0.050 4. BD ( 1) H 4 - N 10 / 46. RY*( 1) B 7 0.90 1.53 0.033 4. BD ( 1) H 4 - N 10 / 56. RY*( 1) B 8 0.90 1.53 0.033 4. BD ( 1) H 4 - N 10 /112. BD*( 1) B 7 - N 10 1.12 1.12 0.032 4. BD ( 1) H 4 - N 10 /114. BD*( 1) B 7 - N 12 1.83 1.12 0.040 4. BD ( 1) H 4 - N 10 /115. BD*( 1) B 8 - N 10 1.12 1.12 0.032 4. BD ( 1) H 4 - N 10 /116. BD*( 1) B 8 - N 11 1.83 1.12 0.040 5. BD ( 1) H 5 - B 7 / 76. RY*( 1) N 10 0.70 1.88 0.032 5. BD ( 1) H 5 - B 7 / 96. RY*( 1) N 12 0.70 1.88 0.032 5. BD ( 1) H 5 - B 7 /115. BD*( 1) B 8 - N 10 3.38 0.91 0.050 5. BD ( 1) H 5 - B 7 /119. BD*( 1) B 9 - N 12 3.38 0.91 0.050 6. BD ( 1) H 6 - N 12 / 46. RY*( 1) B 7 0.90 1.53 0.033 6. BD ( 1) H 6 - N 12 / 66. RY*( 1) B 9 0.90 1.53 0.033 6. BD ( 1) H 6 - N 12 /112. BD*( 1) B 7 - N 10 1.83 1.12 0.040 6. BD ( 1) H 6 - N 12 /114. BD*( 1) B 7 - N 12 1.12 1.12 0.032 6. BD ( 1) H 6 - N 12 /118. BD*( 1) B 9 - N 11 1.83 1.12 0.040 6. BD ( 1) H 6 - N 12 /119. BD*( 1) B 9 - N 12 1.12 1.12 0.032 7. BD ( 1) B 7 - N 10 / 57. RY*( 2) B 8 1.29 1.11 0.034 7. BD ( 1) B 7 - N 10 /108. BD*( 1) H 3 - B 8 1.52 1.20 0.038 7. BD ( 1) B 7 - N 10 /109. BD*( 1) H 4 - N 10 1.65 1.18 0.039 7. BD ( 1) B 7 - N 10 /111. BD*( 1) H 6 - N 12 1.89 1.18 0.042 7. BD ( 1) B 7 - N 10 /115. BD*( 1) B 8 - N 10 5.00 1.19 0.069 7. BD ( 1) B 7 - N 10 /116. BD*( 1) B 8 - N 11 0.63 1.19 0.025 8. BD ( 2) B 7 - N 10 / 35. RY*( 2) H 4 0.74 2.54 0.040 8. BD ( 2) B 7 - N 10 / 58. RY*( 3) B 8 0.95 1.85 0.039 8. BD ( 2) B 7 - N 10 / 62. RY*( 7) B 8 1.18 1.08 0.033 8. BD ( 2) B 7 - N 10 /113. BD*( 2) B 7 - N 10 0.72 0.33 0.014 8. BD ( 2) B 7 - N 10 /117. BD*( 2) B 8 - N 11 37.56 0.33 0.100 9. BD ( 1) B 7 - N 12 / 67. RY*( 2) B 9 1.29 1.11 0.034 9. BD ( 1) B 7 - N 12 /106. BD*( 1) H 1 - B 9 1.52 1.20 0.038 9. BD ( 1) B 7 - N 12 /109. BD*( 1) H 4 - N 10 1.89 1.18 0.042 9. BD ( 1) B 7 - N 12 /111. BD*( 1) H 6 - N 12 1.65 1.18 0.039 9. BD ( 1) B 7 - N 12 /118. BD*( 1) B 9 - N 11 0.63 1.19 0.025 9. BD ( 1) B 7 - N 12 /119. BD*( 1) B 9 - N 12 5.00 1.19 0.069 10. BD ( 1) B 8 - N 10 / 47. RY*( 2) B 7 1.29 1.11 0.034 10. BD ( 1) B 8 - N 10 /107. BD*( 1) H 2 - N 11 1.89 1.18 0.042 10. BD ( 1) B 8 - N 10 /109. BD*( 1) H 4 - N 10 1.65 1.18 0.039 10. BD ( 1) B 8 - N 10 /110. BD*( 1) H 5 - B 7 1.52 1.20 0.038 10. BD ( 1) B 8 - N 10 /112. BD*( 1) B 7 - N 10 5.00 1.19 0.069 10. BD ( 1) B 8 - N 10 /114. BD*( 1) B 7 - N 12 0.63 1.19 0.025 11. BD ( 1) B 8 - N 11 / 67. RY*( 2) B 9 1.29 1.11 0.034 11. BD ( 1) B 8 - N 11 /106. BD*( 1) H 1 - B 9 1.52 1.20 0.038 11. BD ( 1) B 8 - N 11 /107. BD*( 1) H 2 - N 11 1.65 1.18 0.039 11. BD ( 1) B 8 - N 11 /109. BD*( 1) H 4 - N 10 1.89 1.18 0.042 11. BD ( 1) B 8 - N 11 /118. BD*( 1) B 9 - N 11 5.00 1.19 0.069 11. BD ( 1) B 8 - N 11 /119. BD*( 1) B 9 - N 12 0.63 1.19 0.025 12. BD ( 2) B 8 - N 11 / 27. RY*( 2) H 2 0.74 2.54 0.040 12. BD ( 2) B 8 - N 11 / 68. RY*( 3) B 9 0.95 1.85 0.039 12. BD ( 2) B 8 - N 11 / 72. RY*( 7) B 9 1.18 1.08 0.033 12. BD ( 2) B 8 - N 11 /117. BD*( 2) B 8 - N 11 0.72 0.33 0.014 12. BD ( 2) B 8 - N 11 /120. BD*( 2) B 9 - N 12 37.56 0.33 0.100 13. BD ( 1) B 9 - N 11 / 57. RY*( 2) B 8 1.29 1.11 0.034 13. BD ( 1) B 9 - N 11 /107. BD*( 1) H 2 - N 11 1.65 1.18 0.039 13. BD ( 1) B 9 - N 11 /108. BD*( 1) H 3 - B 8 1.52 1.20 0.038 13. BD ( 1) B 9 - N 11 /111. BD*( 1) H 6 - N 12 1.89 1.18 0.042 13. BD ( 1) B 9 - N 11 /115. BD*( 1) B 8 - N 10 0.63 1.19 0.025 13. BD ( 1) B 9 - N 11 /116. BD*( 1) B 8 - N 11 5.00 1.19 0.069 14. BD ( 1) B 9 - N 12 / 47. RY*( 2) B 7 1.29 1.11 0.034 14. BD ( 1) B 9 - N 12 /107. BD*( 1) H 2 - N 11 1.89 1.18 0.042 14. BD ( 1) B 9 - N 12 /110. BD*( 1) H 5 - B 7 1.52 1.20 0.038 14. BD ( 1) B 9 - N 12 /111. BD*( 1) H 6 - N 12 1.65 1.18 0.039 14. BD ( 1) B 9 - N 12 /112. BD*( 1) B 7 - N 10 0.63 1.19 0.025 14. BD ( 1) B 9 - N 12 /114. BD*( 1) B 7 - N 12 5.00 1.19 0.069 15. BD ( 2) B 9 - N 12 / 43. RY*( 2) H 6 0.74 2.54 0.040 15. BD ( 2) B 9 - N 12 / 48. RY*( 3) B 7 0.95 1.85 0.039 15. BD ( 2) B 9 - N 12 / 52. RY*( 7) B 7 1.18 1.08 0.033 15. BD ( 2) B 9 - N 12 /113. BD*( 2) B 7 - N 10 37.56 0.33 0.100 15. BD ( 2) B 9 - N 12 /120. BD*( 2) B 9 - N 12 0.72 0.33 0.014 16. CR ( 1) B 7 /109. BD*( 1) H 4 - N 10 0.94 7.14 0.074 16. CR ( 1) B 7 /111. BD*( 1) H 6 - N 12 0.94 7.14 0.074 16. CR ( 1) B 7 /115. BD*( 1) B 8 - N 10 2.03 7.16 0.108 16. CR ( 1) B 7 /119. BD*( 1) B 9 - N 12 2.03 7.16 0.108 17. CR ( 1) B 8 /107. BD*( 1) H 2 - N 11 0.94 7.14 0.074 17. CR ( 1) B 8 /109. BD*( 1) H 4 - N 10 0.94 7.14 0.074 17. CR ( 1) B 8 /112. BD*( 1) B 7 - N 10 2.03 7.16 0.108 17. CR ( 1) B 8 /118. BD*( 1) B 9 - N 11 2.03 7.16 0.108 18. CR ( 1) B 9 /107. BD*( 1) H 2 - N 11 0.94 7.14 0.074 18. CR ( 1) B 9 /111. BD*( 1) H 6 - N 12 0.94 7.14 0.074 18. CR ( 1) B 9 /114. BD*( 1) B 7 - N 12 2.03 7.16 0.108 18. CR ( 1) B 9 /116. BD*( 1) B 8 - N 11 2.03 7.16 0.108 19. CR ( 1) N 10 / 47. RY*( 2) B 7 1.82 14.56 0.145 19. CR ( 1) N 10 / 57. RY*( 2) B 8 1.82 14.56 0.145 19. CR ( 1) N 10 /112. BD*( 1) B 7 - N 10 0.75 14.64 0.094 19. CR ( 1) N 10 /115. BD*( 1) B 8 - N 10 0.75 14.64 0.094 20. CR ( 1) N 11 / 57. RY*( 2) B 8 1.82 14.56 0.145 20. CR ( 1) N 11 / 67. RY*( 2) B 9 1.82 14.56 0.145 20. CR ( 1) N 11 /116. BD*( 1) B 8 - N 11 0.75 14.64 0.094 20. CR ( 1) N 11 /118. BD*( 1) B 9 - N 11 0.75 14.64 0.094 21. CR ( 1) N 12 / 47. RY*( 2) B 7 1.82 14.56 0.145 21. CR ( 1) N 12 / 67. RY*( 2) B 9 1.82 14.56 0.145 21. CR ( 1) N 12 /114. BD*( 1) B 7 - N 12 0.75 14.64 0.094 21. CR ( 1) N 12 /119. BD*( 1) B 9 - N 12 0.75 14.64 0.094 113. BD*( 2) B 7 - N 10 / 48. RY*( 3) B 7 0.52 1.51 0.084 113. BD*( 2) B 7 - N 10 / 52. RY*( 7) B 7 1.61 0.75 0.104 117. BD*( 2) B 8 - N 11 / 58. RY*( 3) B 8 0.52 1.51 0.084 117. BD*( 2) B 8 - N 11 / 62. RY*( 7) B 8 1.61 0.75 0.104 120. BD*( 2) B 9 - N 12 / 68. RY*( 3) B 9 0.52 1.51 0.084 120. BD*( 2) B 9 - N 12 / 72. RY*( 7) B 9 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) H 1 - B 9 1.98670 -0.40393 116(v),114(v),96(v),86(v) 2. BD ( 1) H 2 - N 11 1.98495 -0.61481 115(v),119(v),116(g),118(g) 66(v),56(v) 3. BD ( 1) H 3 - B 8 1.98670 -0.40393 112(v),118(v),86(v),76(v) 4. BD ( 1) H 4 - N 10 1.98495 -0.61481 114(v),116(v),112(g),115(g) 56(v),46(v) 5. BD ( 1) H 5 - B 7 1.98670 -0.40393 119(v),115(v),76(v),96(v) 6. BD ( 1) H 6 - N 12 1.98495 -0.61481 112(v),118(v),114(g),119(g) 46(v),66(v) 7. BD ( 1) B 7 - N 10 1.98438 -0.68870 115(g),111(v),109(g),108(v) 57(v),116(v) 8. BD ( 2) B 7 - N 10 1.82091 -0.27139 117(v),62(v),58(v),35(v) 113(g) 9. BD ( 1) B 7 - N 12 1.98438 -0.68871 119(g),109(v),111(g),106(v) 67(v),118(v) 10. BD ( 1) B 8 - N 10 1.98438 -0.68871 112(g),107(v),109(g),110(v) 47(v),114(v) 11. BD ( 1) B 8 - N 11 1.98438 -0.68870 118(g),109(v),107(g),106(v) 67(v),119(v) 12. BD ( 2) B 8 - N 11 1.82091 -0.27139 120(v),72(v),68(v),27(v) 117(g) 13. BD ( 1) B 9 - N 11 1.98438 -0.68871 116(g),111(v),107(g),108(v) 57(v),115(v) 14. BD ( 1) B 9 - N 12 1.98438 -0.68870 114(g),107(v),111(g),110(v) 47(v),112(v) 15. BD ( 2) B 9 - N 12 1.82091 -0.27139 113(v),52(v),48(v),43(v) 120(g) 16. CR ( 1) B 7 1.99917 -6.65246 115(v),119(v),109(v),111(v) 17. CR ( 1) B 8 1.99917 -6.65246 112(v),118(v),107(v),109(v) 18. CR ( 1) B 9 1.99917 -6.65246 114(v),116(v),107(v),111(v) 19. CR ( 1) N 10 1.99943 -14.13097 47(v),57(v),112(g),115(g) 20. CR ( 1) N 11 1.99943 -14.13097 57(v),67(v),116(g),118(g) 21. CR ( 1) N 12 1.99943 -14.13097 47(v),67(v),114(g),119(g) 22. RY*( 1) H 1 0.00025 0.73513 23. RY*( 2) H 1 0.00001 2.96290 24. RY*( 3) H 1 0.00001 2.39949 25. RY*( 4) H 1 0.00001 2.22599 26. RY*( 1) H 2 0.00102 0.69914 27. RY*( 2) H 2 0.00039 2.26811 28. RY*( 3) H 2 0.00035 2.51064 29. RY*( 4) H 2 0.00001 3.01238 30. RY*( 1) H 3 0.00025 0.73513 31. RY*( 2) H 3 0.00001 2.54043 32. RY*( 3) H 3 0.00001 2.82197 33. RY*( 4) H 3 0.00001 2.22599 34. RY*( 1) H 4 0.00102 0.69914 35. RY*( 2) H 4 0.00039 2.26811 36. RY*( 3) H 4 0.00035 2.51064 37. RY*( 4) H 4 0.00001 3.01238 38. RY*( 1) H 5 0.00025 0.73513 39. RY*( 2) H 5 0.00001 2.54043 40. RY*( 3) H 5 0.00001 2.82197 41. RY*( 4) H 5 0.00001 2.22599 42. RY*( 1) H 6 0.00102 0.69914 43. RY*( 2) H 6 0.00039 2.26811 44. RY*( 3) H 6 0.00035 2.51064 45. RY*( 4) H 6 0.00001 3.01238 46. RY*( 1) B 7 0.00332 0.91845 47. RY*( 2) B 7 0.00272 0.42622 48. RY*( 3) B 7 0.00202 1.57574 49. RY*( 4) B 7 0.00072 0.92299 50. RY*( 5) B 7 0.00042 2.00895 51. RY*( 6) B 7 0.00021 2.78007 52. RY*( 7) B 7 0.00012 0.80977 53. RY*( 8) B 7 0.00000 1.14486 54. RY*( 9) B 7 0.00000 2.16665 55. RY*( 10) B 7 0.00001 1.89139 56. RY*( 1) B 8 0.00332 0.91845 57. RY*( 2) B 8 0.00272 0.42622 58. RY*( 3) B 8 0.00202 1.57574 59. RY*( 4) B 8 0.00072 0.92299 60. RY*( 5) B 8 0.00042 2.00895 61. RY*( 6) B 8 0.00021 2.78007 62. RY*( 7) B 8 0.00012 0.80977 63. RY*( 8) B 8 0.00000 1.14486 64. RY*( 9) B 8 0.00000 2.16665 65. RY*( 10) B 8 0.00001 1.89139 66. RY*( 1) B 9 0.00332 0.91845 67. RY*( 2) B 9 0.00272 0.42622 68. RY*( 3) B 9 0.00202 1.57574 69. RY*( 4) B 9 0.00072 0.92299 70. RY*( 5) B 9 0.00042 2.00895 71. RY*( 6) B 9 0.00021 2.78007 72. RY*( 7) B 9 0.00012 0.80977 73. RY*( 8) B 9 0.00000 2.16903 74. RY*( 9) B 9 0.00000 1.14486 75. RY*( 10) B 9 0.00001 1.88901 76. RY*( 1) N 10 0.00156 1.47224 77. RY*( 2) N 10 0.00095 1.19038 78. RY*( 3) N 10 0.00010 2.12705 79. RY*( 4) N 10 0.00009 1.25327 80. RY*( 5) N 10 0.00004 1.98326 81. RY*( 6) N 10 0.00003 2.50497 82. RY*( 7) N 10 0.00002 3.43786 83. RY*( 8) N 10 0.00000 1.51071 84. RY*( 9) N 10 0.00001 2.49536 85. RY*( 10) N 10 0.00001 2.22088 86. RY*( 1) N 11 0.00156 1.47224 87. RY*( 2) N 11 0.00095 1.19038 88. RY*( 3) N 11 0.00010 2.12705 89. RY*( 4) N 11 0.00009 1.25327 90. RY*( 5) N 11 0.00004 1.98326 91. RY*( 6) N 11 0.00003 2.50497 92. RY*( 7) N 11 0.00002 3.44135 93. RY*( 8) N 11 0.00000 1.51071 94. RY*( 9) N 11 0.00001 2.49071 95. RY*( 10) N 11 0.00001 2.22204 96. RY*( 1) N 12 0.00156 1.47224 97. RY*( 2) N 12 0.00095 1.19038 98. RY*( 3) N 12 0.00010 2.12705 99. RY*( 4) N 12 0.00009 1.25327 100. RY*( 5) N 12 0.00004 1.98326 101. RY*( 6) N 12 0.00003 2.50497 102. RY*( 7) N 12 0.00002 3.44134 103. RY*( 8) N 12 0.00000 1.51071 104. RY*( 9) N 12 0.00001 2.49072 105. RY*( 10) N 12 0.00001 2.22204 106. BD*( 1) H 1 - B 9 0.00614 0.50974 107. BD*( 1) H 2 - N 11 0.01234 0.49140 108. BD*( 1) H 3 - B 8 0.00614 0.50974 109. BD*( 1) H 4 - N 10 0.01234 0.49140 110. BD*( 1) H 5 - B 7 0.00614 0.50974 111. BD*( 1) H 6 - N 12 0.01234 0.49140 112. BD*( 1) B 7 - N 10 0.01539 0.50520 113. BD*( 2) B 7 - N 10 0.17641 0.06322 120(v),117(v),52(g),48(g) 114. BD*( 1) B 7 - N 12 0.01539 0.50521 115. BD*( 1) B 8 - N 10 0.01539 0.50521 116. BD*( 1) B 8 - N 11 0.01539 0.50520 117. BD*( 2) B 8 - N 11 0.17641 0.06322 113(v),120(v),62(g),58(g) 118. BD*( 1) B 9 - N 11 0.01539 0.50521 119. BD*( 1) B 9 - N 12 0.01539 0.50520 120. BD*( 2) B 9 - N 12 0.17641 0.06322 113(v),117(v),72(g),68(g) ------------------------------- Total Lewis 41.27977 ( 98.2852%) Valence non-Lewis 0.67697 ( 1.6118%) Rydberg non-Lewis 0.04325 ( 0.1030%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -12.7375 -12.7375 -9.0340 -0.0211 -0.0104 -0.0104 Low frequencies --- 289.1108 289.1108 403.8400 Diagonal vibrational polarizability: 7.3630004 7.3636480 14.1871850 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 E" E" A" Frequencies -- 289.1066 289.1066 403.8400 Red. masses -- 2.9287 2.9287 1.9261 Frc consts -- 0.1442 0.1442 0.1851 IR Inten -- 0.0000 0.0000 23.8577 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.58 0.00 0.00 -0.38 0.00 0.00 0.53 2 1 0.00 0.00 -0.02 0.00 0.00 0.27 0.00 0.00 0.16 3 1 0.00 0.00 0.62 0.00 0.00 -0.31 0.00 0.00 0.53 4 1 0.00 0.00 -0.22 0.00 0.00 -0.15 0.00 0.00 0.16 5 1 0.00 0.00 -0.04 0.00 0.00 0.69 0.00 0.00 0.53 6 1 0.00 0.00 0.24 0.00 0.00 -0.12 0.00 0.00 0.16 7 5 0.00 0.00 -0.01 0.00 0.00 0.23 0.00 0.00 0.10 8 5 0.00 0.00 0.20 0.00 0.00 -0.10 0.00 0.00 0.10 9 5 0.00 0.00 -0.19 0.00 0.00 -0.12 0.00 0.00 0.10 10 7 0.00 0.00 -0.20 0.00 0.00 -0.13 0.00 0.00 -0.13 11 7 0.00 0.00 -0.01 0.00 0.00 0.24 0.00 0.00 -0.13 12 7 0.00 0.00 0.22 0.00 0.00 -0.11 0.00 0.00 -0.13 4 5 6 E' E' E" Frequencies -- 524.8054 524.8054 708.7959 Red. masses -- 6.4516 6.4516 1.1571 Frc consts -- 1.0469 1.0469 0.3425 IR Inten -- 0.6389 0.6393 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.34 0.07 0.00 -0.09 0.24 0.00 0.00 0.00 -0.13 2 1 -0.24 -0.16 0.00 -0.02 -0.28 0.00 0.00 0.00 -0.36 3 1 0.26 0.04 0.00 -0.12 0.33 0.00 0.00 0.00 0.07 4 1 -0.35 -0.05 0.00 0.09 -0.17 0.00 0.00 0.00 0.80 5 1 0.28 0.13 0.00 -0.03 0.31 0.00 0.00 0.00 0.06 6 1 -0.20 -0.01 0.00 0.13 -0.32 0.00 0.00 0.00 -0.44 7 5 0.05 0.27 0.00 0.21 0.17 0.00 0.00 0.00 -0.02 8 5 -0.06 -0.14 0.00 -0.20 0.29 0.00 0.00 0.00 -0.03 9 5 0.35 -0.03 0.00 -0.09 -0.13 0.00 0.00 0.00 0.05 10 7 -0.35 0.05 0.00 0.10 0.17 0.00 0.00 0.00 -0.07 11 7 -0.02 -0.29 0.00 -0.24 -0.16 0.00 0.00 0.00 0.03 12 7 0.10 0.17 0.00 0.22 -0.28 0.00 0.00 0.00 0.04 7 8 9 E" A" A' Frequencies -- 708.7959 731.1577 864.3462 Red. masses -- 1.1571 1.2621 7.4068 Frc consts -- 0.3425 0.3975 3.2603 IR Inten -- 0.0000 60.0903 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.01 0.00 0.00 0.08 -0.02 0.00 0.00 2 1 0.00 0.00 0.72 0.00 0.00 0.56 -0.21 -0.36 0.00 3 1 0.00 0.00 0.11 0.00 0.00 0.08 0.01 -0.02 0.00 4 1 0.00 0.00 -0.05 0.00 0.00 0.56 0.41 0.00 0.00 5 1 0.00 0.00 -0.12 0.00 0.00 0.08 0.01 0.02 0.00 6 1 0.00 0.00 -0.67 0.00 0.00 0.56 -0.21 0.36 0.00 7 5 0.00 0.00 0.05 0.00 0.00 -0.09 0.00 0.01 0.00 8 5 0.00 0.00 -0.04 0.00 0.00 -0.09 0.00 -0.01 0.00 9 5 0.00 0.00 0.00 0.00 0.00 -0.09 -0.01 0.00 0.00 10 7 0.00 0.00 0.00 0.00 0.00 0.02 0.41 0.00 0.00 11 7 0.00 0.00 -0.07 0.00 0.00 0.02 -0.20 -0.35 0.00 12 7 0.00 0.00 0.06 0.00 0.00 0.02 -0.20 0.35 0.00 10 11 12 E" E" A" Frequencies -- 927.6890 927.6890 936.8988 Red. masses -- 1.4791 1.4791 1.4551 Frc consts -- 0.7500 0.7500 0.7525 IR Inten -- 0.0000 0.0000 235.6774 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.77 0.00 0.00 -0.10 0.00 0.00 0.49 2 1 0.00 0.00 -0.07 0.00 0.00 0.17 0.00 0.00 -0.27 3 1 0.00 0.00 -0.47 0.00 0.00 -0.62 0.00 0.00 0.49 4 1 0.00 0.00 0.18 0.00 0.00 -0.02 0.00 0.00 -0.27 5 1 0.00 0.00 -0.30 0.00 0.00 0.72 0.00 0.00 0.49 6 1 0.00 0.00 -0.11 0.00 0.00 -0.14 0.00 0.00 -0.27 7 5 0.00 0.00 0.07 0.00 0.00 -0.15 0.00 0.00 -0.10 8 5 0.00 0.00 0.10 0.00 0.00 0.13 0.00 0.00 -0.10 9 5 0.00 0.00 -0.17 0.00 0.00 0.02 0.00 0.00 -0.10 10 7 0.00 0.00 -0.05 0.00 0.00 0.01 0.00 0.00 0.06 11 7 0.00 0.00 0.02 0.00 0.00 -0.05 0.00 0.00 0.06 12 7 0.00 0.00 0.03 0.00 0.00 0.04 0.00 0.00 0.06 13 14 15 E' E' A' Frequencies -- 944.4342 944.4342 944.8452 Red. masses -- 1.6472 1.6472 5.7238 Frc consts -- 0.8657 0.8657 3.0106 IR Inten -- 0.0041 0.0041 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.08 0.57 0.00 -0.11 0.42 0.00 -0.42 0.00 0.00 2 1 -0.28 0.12 0.00 0.07 -0.14 0.00 -0.01 -0.01 0.00 3 1 0.00 -0.16 0.00 0.61 0.34 0.00 0.21 -0.36 0.00 4 1 0.06 0.26 0.00 -0.08 0.19 0.00 0.01 0.00 0.00 5 1 -0.59 0.27 0.00 0.18 -0.25 0.00 0.21 0.36 0.00 6 1 0.02 -0.10 0.00 0.28 0.15 0.00 0.00 0.01 0.00 7 5 -0.11 0.00 0.00 -0.02 -0.13 0.00 0.20 0.34 0.00 8 5 0.05 -0.12 0.00 0.10 0.04 0.00 0.20 -0.34 0.00 9 5 0.08 0.09 0.00 -0.11 0.07 0.00 -0.40 0.00 0.00 10 7 0.05 0.04 0.00 -0.07 0.03 0.00 -0.01 0.00 0.00 11 7 -0.06 -0.01 0.00 -0.02 -0.08 0.00 0.00 0.01 0.00 12 7 0.04 -0.08 0.00 0.05 0.02 0.00 0.00 -0.01 0.00 16 17 18 A' E' E' Frequencies -- 1051.7146 1080.4843 1080.4843 Red. masses -- 1.0305 1.2593 1.2593 Frc consts -- 0.6716 0.8662 0.8662 IR Inten -- 0.0000 0.1998 0.1997 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.49 0.00 -0.04 0.28 0.00 -0.03 -0.44 0.00 2 1 0.26 -0.15 0.00 0.53 -0.31 0.00 0.00 -0.04 0.00 3 1 -0.43 -0.25 0.00 -0.23 -0.08 0.00 -0.39 -0.25 0.00 4 1 0.00 0.30 0.00 -0.03 -0.33 0.00 -0.02 0.52 0.00 5 1 0.43 -0.25 0.00 -0.45 0.26 0.00 -0.04 -0.03 0.00 6 1 -0.26 -0.15 0.00 0.23 0.17 0.00 0.48 0.26 0.00 7 5 -0.01 0.00 0.00 -0.02 0.01 0.00 -0.03 -0.04 0.00 8 5 0.01 0.00 0.00 -0.03 0.03 0.00 -0.01 -0.03 0.00 9 5 0.00 -0.01 0.00 -0.04 0.01 0.00 -0.03 -0.02 0.00 10 7 0.00 0.02 0.00 -0.03 -0.05 0.00 -0.02 0.08 0.00 11 7 0.02 -0.01 0.00 0.08 -0.05 0.00 -0.01 -0.03 0.00 12 7 -0.02 -0.01 0.00 0.02 0.05 0.00 0.08 0.03 0.00 19 20 21 A' A' E' Frequencies -- 1245.1071 1313.9204 1400.0229 Red. masses -- 4.3439 1.4682 1.9473 Frc consts -- 3.9677 1.4934 2.2489 IR Inten -- 0.0000 0.0000 10.8666 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.28 0.00 0.00 -0.25 0.00 -0.08 0.29 0.00 2 1 0.33 -0.19 0.00 0.44 -0.26 0.00 -0.52 0.31 0.00 3 1 0.25 0.14 0.00 0.21 0.12 0.00 -0.20 0.00 0.00 4 1 0.00 0.38 0.00 0.00 0.51 0.00 -0.07 0.38 0.00 5 1 -0.25 0.14 0.00 -0.21 0.12 0.00 -0.39 0.24 0.00 6 1 -0.33 -0.19 0.00 -0.44 -0.26 0.00 -0.24 -0.04 0.00 7 5 0.25 -0.14 0.00 -0.01 0.01 0.00 0.18 -0.09 0.00 8 5 -0.25 -0.14 0.00 0.01 0.01 0.00 0.03 0.10 0.00 9 5 0.00 0.29 0.00 0.00 -0.01 0.00 -0.06 -0.13 0.00 10 7 0.00 0.15 0.00 0.00 -0.11 0.00 -0.06 -0.04 0.00 11 7 0.13 -0.07 0.00 -0.09 0.05 0.00 0.07 -0.03 0.00 12 7 -0.13 -0.07 0.00 0.09 0.05 0.00 -0.01 0.08 0.00 22 23 24 E' E' E' Frequencies -- 1400.0229 1492.0288 1492.0288 Red. masses -- 1.9473 4.2321 4.2321 Frc consts -- 2.2489 5.5509 5.5509 IR Inten -- 10.8675 494.0397 494.0402 Atom AN X Y Z X Y Z X Y Z 1 1 -0.06 -0.37 0.00 -0.14 -0.17 0.00 0.14 -0.18 0.00 2 1 -0.12 -0.03 0.00 -0.52 0.27 0.00 0.09 -0.15 0.00 3 1 -0.35 -0.25 0.00 -0.04 0.20 0.00 -0.23 -0.07 0.00 4 1 -0.06 -0.48 0.00 0.07 0.43 0.00 -0.06 0.43 0.00 5 1 -0.11 -0.06 0.00 0.23 -0.08 0.00 0.04 0.20 0.00 6 1 -0.47 -0.31 0.00 -0.09 -0.16 0.00 0.52 0.27 0.00 7 5 -0.01 -0.08 0.00 -0.20 0.17 0.00 0.14 0.11 0.00 8 5 0.18 0.07 0.00 -0.14 0.11 0.00 0.20 0.17 0.00 9 5 -0.05 0.16 0.00 -0.12 0.19 0.00 0.12 0.19 0.00 10 7 -0.05 0.06 0.00 0.07 -0.20 0.00 -0.07 -0.20 0.00 11 7 -0.03 -0.08 0.00 0.23 -0.16 0.00 -0.11 -0.04 0.00 12 7 0.07 0.01 0.00 0.11 -0.04 0.00 -0.22 -0.16 0.00 25 26 27 E' E' A' Frequencies -- 2641.0197 2641.0197 2650.9398 Red. masses -- 1.0987 1.0987 1.1009 Frc consts -- 4.5151 4.5151 4.5583 IR Inten -- 283.5865 283.5913 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.61 0.00 0.00 -0.53 0.00 0.00 0.57 0.00 0.00 2 1 -0.01 0.00 0.00 0.01 -0.01 0.00 0.00 -0.01 0.00 3 1 -0.08 0.13 0.00 -0.40 0.69 0.00 -0.29 0.50 0.00 4 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 5 1 0.38 0.67 0.00 0.14 0.23 0.00 -0.29 -0.50 0.00 6 1 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 7 5 -0.04 -0.06 0.00 -0.01 -0.02 0.00 0.03 0.05 0.00 8 5 0.01 -0.01 0.00 0.04 -0.07 0.00 0.03 -0.05 0.00 9 5 -0.06 0.00 0.00 0.05 0.00 0.00 -0.06 0.00 0.00 10 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 A' E' E' Frequencies -- 3641.2537 3643.0762 3643.0762 Red. masses -- 1.0768 1.0761 1.0761 Frc consts -- 8.4118 8.4149 8.4149 IR Inten -- 0.0000 39.7027 39.7050 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.29 -0.50 0.00 0.01 0.02 0.00 0.41 0.71 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.58 0.00 0.00 0.71 0.00 0.00 0.39 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.29 0.50 0.00 0.35 -0.60 0.00 -0.21 0.37 0.00 7 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 7 -0.04 0.00 0.00 -0.05 0.00 0.00 -0.03 0.00 0.00 11 7 0.02 0.04 0.00 0.00 0.00 0.00 -0.03 -0.05 0.00 12 7 0.02 -0.04 0.00 -0.02 0.04 0.00 0.02 -0.03 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 5 and mass 11.00931 Atom 8 has atomic number 5 and mass 11.00931 Atom 9 has atomic number 5 and mass 11.00931 Atom 10 has atomic number 7 and mass 14.00307 Atom 11 has atomic number 7 and mass 14.00307 Atom 12 has atomic number 7 and mass 14.00307 Molecular mass: 81.08409 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 342.55913 342.55913 685.11826 X 0.47186 0.88167 0.00000 Y 0.88167 -0.47186 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 0.25284 0.25284 0.12642 Rotational constants (GHZ): 5.26841 5.26841 2.63420 Zero-point vibrational energy 245754.5 (Joules/Mol) 58.73674 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 415.96 415.96 581.03 755.08 755.08 (Kelvin) 1019.80 1019.80 1051.97 1243.60 1334.74 1334.74 1347.99 1358.83 1358.83 1359.42 1513.18 1554.57 1554.57 1791.43 1890.44 2014.32 2014.32 2146.69 2146.69 3799.83 3799.83 3814.11 5238.95 5241.57 5241.57 Zero-point correction= 0.093603 (Hartree/Particle) Thermal correction to Energy= 0.098817 Thermal correction to Enthalpy= 0.099761 Thermal correction to Gibbs Free Energy= 0.066512 Sum of electronic and zero-point Energies= -242.590979 Sum of electronic and thermal Energies= -242.585765 Sum of electronic and thermal Enthalpies= -242.584821 Sum of electronic and thermal Free Energies= -242.618071 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 62.009 20.457 69.980 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.093 Rotational 0.889 2.981 23.706 Vibrational 60.231 14.495 7.181 Vibration 1 0.686 1.694 1.479 Vibration 2 0.686 1.694 1.479 Vibration 3 0.769 1.462 0.949 Vibration 4 0.880 1.195 0.599 Vibration 5 0.880 1.195 0.599 Q Log10(Q) Ln(Q) Total Bot 0.255179D-30 -30.593155 -70.443342 Total V=0 0.289152D+13 12.461126 28.692802 Vib (Bot) 0.262811D-42 -42.580357 -98.044895 Vib (Bot) 1 0.661785D+00 -0.179283 -0.412815 Vib (Bot) 2 0.661785D+00 -0.179283 -0.412815 Vib (Bot) 3 0.440110D+00 -0.356439 -0.820731 Vib (Bot) 4 0.306212D+00 -0.513978 -1.183479 Vib (Bot) 5 0.306212D+00 -0.513978 -1.183479 Vib (V=0) 0.297799D+01 0.473923 1.091249 Vib (V=0) 1 0.132943D+01 0.123666 0.284753 Vib (V=0) 2 0.132943D+01 0.123666 0.284753 Vib (V=0) 3 0.116611D+01 0.066738 0.153670 Vib (V=0) 4 0.108632D+01 0.035956 0.082791 Vib (V=0) 5 0.108632D+01 0.035956 0.082791 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.286985D+08 7.457859 17.172354 Rotational 0.338332D+05 4.529343 10.429199 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000000491 -0.000091046 0.000000000 2 1 -0.000024024 0.000017251 0.000000000 3 1 0.000079094 0.000045098 0.000000000 4 1 -0.000002928 -0.000029431 0.000000000 5 1 -0.000078603 0.000045948 0.000000000 6 1 0.000026952 0.000012180 0.000000000 7 5 0.000178929 -0.000110428 0.000000000 8 5 -0.000185098 -0.000099743 0.000000000 9 5 0.000006169 0.000210171 0.000000000 10 7 -0.000011169 0.000004658 0.000000000 11 7 0.000009618 0.000007343 0.000000000 12 7 0.000001550 -0.000012001 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000210171 RMS 0.000066784 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 --- 0.00859 0.00859 0.01374 0.02645 0.03929 Eigenvalues --- 0.03929 0.04348 0.04707 0.04707 0.05458 Eigenvalues --- 0.05458 0.08135 0.08135 0.13845 0.16558 Eigenvalues --- 0.16558 0.17008 0.17465 0.22363 0.32873 Eigenvalues --- 0.32873 0.59998 0.59998 0.71549 0.74186 Eigenvalues --- 0.99781 0.99781 1.15110 1.15110 1.15357 Angle between quadratic step and forces= 21.40 degrees. ClnCor: largest displacement from symmetrization is 6.47D-13 for atom 6. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 8.95D-16 for atom 4. TrRot= 0.000000 0.000000 0.000000 0.000001 0.000000 0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 -0.00007 -0.00006 -0.00006 Y1 -5.00002 -0.00009 0.00000 -0.00008 -0.00008 -5.00010 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 3.95918 -0.00002 0.00000 -0.00009 -0.00009 3.95910 Y2 -2.28584 0.00002 0.00000 0.00008 0.00009 -2.28574 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 4.33015 0.00008 0.00000 0.00010 0.00010 4.33024 Y3 2.50001 0.00005 0.00000 -0.00002 -0.00001 2.50000 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 0.00000 0.00000 0.00000 -0.00003 -0.00004 -0.00004 Y4 4.57167 -0.00003 0.00000 -0.00012 -0.00012 4.57155 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X5 -4.33015 -0.00008 0.00000 -0.00003 -0.00004 -4.33018 Y5 2.50001 0.00005 0.00000 0.00010 0.00009 2.50010 Z5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X6 -3.95918 0.00003 0.00000 0.00012 0.00012 -3.95906 Y6 -2.28583 0.00001 0.00000 0.00004 0.00003 -2.28581 Z6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X7 -2.37457 0.00018 0.00000 0.00027 0.00026 -2.37430 Y7 1.37096 -0.00011 0.00000 -0.00017 -0.00018 1.37078 Z7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X8 2.37457 -0.00019 0.00000 -0.00028 -0.00028 2.37429 Y8 1.37096 -0.00010 0.00000 -0.00015 -0.00014 1.37082 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X9 0.00000 0.00001 0.00000 0.00001 0.00002 0.00002 Y9 -2.74192 0.00021 0.00000 0.00032 0.00032 -2.74160 Z9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X10 0.00000 -0.00001 0.00000 -0.00002 -0.00002 -0.00002 Y10 2.66354 0.00000 0.00000 -0.00005 -0.00005 2.66349 Z10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X11 2.30669 0.00001 0.00000 -0.00003 -0.00003 2.30666 Y11 -1.33177 0.00001 0.00000 0.00004 0.00004 -1.33173 Z11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X12 -2.30669 0.00000 0.00000 0.00005 0.00005 -2.30664 Y12 -1.33177 -0.00001 0.00000 0.00001 0.00000 -1.33177 Z12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000210 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.000317 0.001800 YES RMS Displacement 0.000104 0.001200 YES Predicted change in Energy=-1.166825D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-102|Freq|RB3LYP|6-31G(d,p)|B3H6N3|PES116|17 -May-2018|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity| |Borazine frequency D3h||0,1|H,0.,-2.645897,0.|H,2.095109,-1.209612,0. |H,2.2914141209,1.3229486786,0.|H,0.0000003238,2.4192237963,0.|H,-2.29 14141209,1.3229486786,0.|H,-2.0951093238,-1.2096114391,0.|B,-1.256568, 0.72548,0.|B,1.2565680068,0.7254799882,0.|B,-0.0000000068,-1.450959631 ,0.|N,0.,1.409485,0.|N,1.2206497132,-0.7047423214,0.|N,-1.2206497132,- 0.7047423214,0.||Version=EM64W-G09RevD.01|State=1-A'|HF=-242.6845822|R MSD=8.076e-009|RMSF=6.678e-005|ZeroPoint=0.093603|Thermal=0.0988173|Di pole=0.,0.,0.|DipoleDeriv=-0.1306584,0.0000035,0.,-0.0000126,-0.363631 2,0.,0.,0.,-0.1248837,0.1409353,0.0237422,0.,0.0236949,0.1683267,0.,0. ,0.,0.2573341,-0.3054102,-0.1008525,0.,-0.1008704,-0.1888884,0.,0.,0., -0.1248927,0.1820236,0.0000146,0.,-0.0000108,0.1272476,0.,0.,0.,0.2573 502,-0.3054023,0.1008732,0.,0.1008588,-0.1888962,0.,0.,0.,-0.1248927,0 .1409386,-0.0237186,0.,-0.0237223,0.1683234,0.,0.,0.,0.2573341,1.03168 18,0.0850347,0.,0.0849469,1.1297141,0.,0.,0.,0.3526553,1.0316498,-0.08 49275,0.,-0.0850173,1.129746,0.,0.,0.,0.3526557,1.1788435,0.000026,0., -0.0000628,0.9825586,0.,0.,0.,0.3526293,-1.3277369,-0.0000503,0.,0.000 0593,-0.6487767,0.,0.,0.,-0.4851234,-0.8184909,-0.2940397,0.,-0.293925 1,-1.1579125,0.,0.,0.,-0.4850964,-0.818483,0.2939256,0.,0.2940303,-1.1 579204,0.,0.,0.,-0.4850964|Polar=62.446018,0.0000002,62.4443189,0.,0., 27.638423|PG=C03H [SGH(B3H6N3)]|NImag=0||0.04340342,-0.00000430,0.2451 2768,0.,0.,0.02099459,0.00203212,-0.00009980,0.,0.36851930,0.00074028, -0.00016306,0.,-0.18082078,0.15967383,0.,0.,-0.00291373,0.,0.,0.018527 05,0.00003657,-0.00020923,0.,0.00010634,-0.00120892,0.,0.19469288,-0.0 0112861,-0.00073585,0.,-0.00036891,0.00176498,0.,0.08735132,0.09383821 ,0.,0.,-0.00048526,0.,0.,-0.00291839,0.,0.,0.02099459,0.00018133,0.000 00003,0.,0.00011783,0.00138735,0.,0.00066308,-0.00153071,0.,0.05528981 ,-0.00000001,0.00003639,0.,-0.00035849,-0.00047642,0.,-0.00069062,0.00 120599,0.,-0.00002235,0.47290332,0.,0.,-0.00055774,0.,0.,0.00127896,0. ,0.,-0.00291373,0.,0.,0.01852705,0.00003656,0.00020924,0.,0.00007262,0 .00006273,0.,-0.00112204,0.00045968,0.,0.00066710,0.00069266,0.,0.1947 0034,0.00112861,-0.00073583,0.,0.00006278,0.00014511,0.,-0.00045970,0. 00042277,0.,0.00153268,0.00120423,0.,-0.08734701,0.09383075,0.,0.,-0.0 0048526,0.,0.,-0.00055774,0.,0.,-0.00048526,0.,0.,-0.00291839,0.,0.,0. 02099459,0.00203355,0.00009625,0.,-0.00077337,-0.00087281,0.,0.0000726 4,-0.00006274,0.,0.00011765,0.00035838,0.,0.00010840,0.00037038,0.,0.3 6848058,-0.00074376,-0.00016222,0.,0.00087302,0.00041478,0.,-0.0000627 8,0.00014509,0.,-0.00138745,-0.00047624,0.,0.00121046,0.00176067,0.,0. 18084313,0.15971255,0.,0.,-0.00291839,0.,0.,0.00127896,0.,0.,-0.000557 74,0.,0.,0.00127896,0.,0.,-0.00291373,0.,0.,0.01852705,-0.00418940,0.0 0145062,0.,-0.00017416,-0.00124425,0.,0.00112677,0.00072973,0.,0.00699 732,0.00528678,0.,-0.17989318,0.07798370,0.,0.00244501,-0.02869397,0., 0.55109578,-0.00233931,0.00238650,0.,-0.00124385,-0.00161008,0.,0.0045 2124,-0.00292962,0.,-0.02606665,-0.01106070,0.,0.07798852,-0.08983364, 0.,0.00265955,-0.00652306,0.,-0.01039894,0.53905466,0.,0.,0.00369494,0 .,0.,-0.00035690,0.,0.,0.00369020,0.,0.,-0.00188965,0.,0.,-0.04288699, 0.,0.,-0.00186162,0.,0.,0.13260886,-0.00418926,-0.00145202,0.,0.002451 75,0.02869103,0.,-0.17988648,-0.07799239,0.,0.00699219,-0.00528487,0., 0.00112734,-0.00073030,0.,-0.00017372,0.00124359,0.,-0.03929092,-0.016 80976,0.,0.55107069,0.00233948,0.00238641,0.,-0.00266239,-0.00651513,0 .,-0.07798756,-0.08984034,0.,0.02606865,-0.01107024,0.,-0.00452024,-0. 00293024,0.,0.00124400,-0.00161052,0.,0.01681327,0.04826058,0.,0.01041 343,0.53907975,0.,0.,0.00369020,0.,0.,-0.00188965,0.,0.,-0.04288699,0. ,0.,-0.00186162,0.,0.,0.00369494,0.,0.,-0.00035690,0.,0.,0.00292887,0. ,0.,0.13260886,-0.04481058,0.00000145,0.,-0.01555427,-0.01305145,0.,0. 00035771,0.00496459,0.,-0.00232848,0.00000005,0.,0.00035821,-0.0049649 7,0.,-0.01554415,0.01305233,0.,0.02637423,0.05472155,0.,0.02637118,-0. 05472331,0.,0.53305919,0.00000628,-0.22491625,0.,0.01830207,0.01147623 ,0.,0.00117465,-0.00216061,0.,0.00000046,0.00054424,0.,-0.00117346,-0. 00216106,0.,-0.01830110,0.01148076,0.,0.02109852,-0.01740457,0.,-0.021 10027,-0.01740152,0.,-0.00001449,0.55709125,0.,0.,-0.04288699,0.,0.,-0 .00186162,0.,0.,0.00369494,0.,0.,-0.00035690,0.,0.,0.00369020,0.,0.,-0 .00188965,0.,0.,0.00292887,0.,0.,0.00292887,0.,0.,0.13260886,0.0030386 2,0.00000338,0.,0.00222934,-0.00114734,0.,-0.01985111,0.01305181,0.,-0 .05934980,0.00001544,0.,-0.01985353,-0.01305317,0.,0.00223733,0.001145 79,0.,-0.25229661,-0.05054703,0.,-0.25234982,0.05044978,0.,-0.04600211 ,-0.00003894,0.,0.59781722,0.00000038,-0.00064897,0.,-0.00068930,-0.00 591754,0.,-0.01038079,0.00977853,0.,0.00001453,-0.45479346,0.,0.010377 07,0.00977983,0.,0.00068871,-0.00591808,0.,-0.09768910,-0.13856062,0., 0.09756489,-0.13856100,0.,-0.00001008,0.00293411,0.,0.00007941,0.77166 525,0.,0.,-0.00048776,0.,0.,0.00436707,0.,0.,0.01118227,0.,0.,-0.01931 853,0.,0.,0.01117490,0.,0.,0.00436509,0.,0.,-0.04756509,0.,0.,-0.04731 481,0.,0.,-0.00397699,0.,0.,0.07149202,0.00121454,-0.00178146,0.,-0.35 594552,0.17122509,0.,0.00353028,-0.02387772,0.,-0.00467358,0.00330131, 0.,0.00027130,0.00159733,0.,-0.00308553,0.00375784,0.,-0.00927871,-0.0 2119218,0.,-0.10280649,0.01138094,0.,-0.23110044,-0.10983323,0.,0.0221 5790,0.03211941,0.,0.72813447,-0.02521407,-0.01128711,0.,0.17122418,-0 .15819773,0.,-0.00044748,-0.01360398,0.,0.00284423,0.00099284,0.,0.001 59433,0.00211836,0.,0.00421588,-0.00060267,0.,-0.02116332,-0.03378928, 0.,-0.03576113,-0.28805074,0.,-0.06271812,-0.15981038,0.,0.04945184,-0 .02484329,0.,-0.07531811,0.64134800,0.,0.,0.01118227,0.,0.,-0.01931853 ,0.,0.,0.01117490,0.,0.,0.00436509,0.,0.,-0.00048776,0.,0.,0.00436707, 0.,0.,-0.00397699,0.,0.,-0.04756509,0.,0.,-0.04731481,0.,0.,0.00803989 ,0.,0.,0.07149202,0.00121270,0.00178553,0.,-0.00308486,-0.00376148,0., 0.00027456,-0.00159621,0.,-0.00467611,-0.00329756,0.,0.00352771,0.0238 7856,0.,-0.35591957,-0.17123917,0.,-0.10291597,-0.01128922,0.,-0.00932 117,0.02118783,0.,-0.23118275,0.10987920,0.,0.02222840,-0.03207871,0., -0.04841437,-0.00870691,0.,0.72827202,0.02521577,-0.01128640,0.,-0.004 21857,-0.00059588,0.,-0.00159921,0.00211510,0.,-0.00283952,0.00098791, 0.,0.00044596,-0.01360028,0.,-0.17124008,-0.15822369,0.,0.03582589,-0. 28799484,0.,0.02121669,-0.03374683,0.,0.06273712,-0.15967449,0.,-0.049 41114,-0.02491378,0.,0.00862551,0.04572899,0.,0.07523870,0.64121045,0. ,0.,0.01117490,0.,0.,0.00436509,0.,0.,-0.00048776,0.,0.,0.00436707,0., 0.,0.01118227,0.,0.,-0.01931853,0.,0.,-0.04731481,0.,0.,-0.00397699,0. ,0.,-0.04756509,0.,0.,0.00803989,0.,0.,0.00803989,0.,0.,0.07149202||0. 00000049,0.00009105,0.,0.00002402,-0.00001725,0.,-0.00007909,-0.000045 10,0.,0.00000293,0.00002943,0.,0.00007860,-0.00004595,0.,-0.00002695,- 0.00001218,0.,-0.00017893,0.00011043,0.,0.00018510,0.00009974,0.,-0.00 000617,-0.00021017,0.,0.00001117,-0.00000466,0.,-0.00000962,-0.0000073 4,0.,-0.00000155,0.00001200,0.|||@ SATCHEL PAIGE'S GUIDE TO LONGEVITY 1. AVOID FRIED MEATS, WHICH ANGRY UP THE BLOOD. 2. IF YOUR STOMACH DISPUTES YOU, LIE DOWN AND PACIFY IT WITH COOL THOUGHTS. 3. KEEP THE JUICES FLOWING BY JANGLING AROUND GENTLY AS YOU MOVE. 4. GO VERY LIGHT ON THE VICES, SUCH AS CARRYING ON IN SOCIETY. THE SOCIAL RUMBLE AIN'T RESTFUL. 5. AVOID RUNNING AT ALL TIMES. 6. DON'T LOOK BACK. SOMETHING MAY BE GAINING ON YOU. Job cpu time: 0 days 0 hours 0 minutes 47.0 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 17 14:58:58 2018.