Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8212. 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 24-May-2018 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\gab116\3rdyearlab\gab116_borazine_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 ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 2.09511 -1.20961 0. H 2.29142 1.32295 0. H 0. 2.41923 0. H -2.29142 1.32295 0. H -2.09511 -1.20961 0. H 0. -2.6459 0. B 0. -1.45097 0. B -1.25657 0.72548 0. B 1.25657 0.72548 0. N -1.22064 -0.70474 0. N 1.22064 -0.70474 0. N 0. 1.40948 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 2.095113 -1.209614 0.000000 2 1 0 2.291417 1.322950 0.000000 3 1 0 0.000000 2.419228 0.000000 4 1 0 -2.291417 1.322950 0.000000 5 1 0 -2.095113 -1.209614 0.000000 6 1 0 0.000000 -2.645900 0.000000 7 5 0 0.000000 -1.450968 0.000000 8 5 0 -1.256575 0.725484 0.000000 9 5 0 1.256575 0.725484 0.000000 10 7 0 -1.220644 -0.704739 0.000000 11 7 0 1.220644 -0.704739 0.000000 12 7 0 0.000000 1.409479 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540161 0.000000 3 H 4.190226 2.540161 0.000000 4 H 5.065128 4.582834 2.540161 0.000000 5 H 4.190226 5.065128 4.190226 2.540161 0.000000 6 H 2.540161 4.582834 5.065128 4.582834 2.540161 7 B 2.108969 3.597945 3.870196 3.597945 2.108969 8 B 3.870196 3.597945 2.108969 1.194932 2.108969 9 B 2.108969 1.194932 2.108969 3.597945 3.870196 10 N 3.353975 4.055379 3.353975 2.293050 1.009749 11 N 1.009749 2.293050 3.353975 4.055379 3.353975 12 N 3.353975 2.293050 1.009749 2.293050 3.353975 6 7 8 9 10 6 H 0.000000 7 B 1.194932 0.000000 8 B 3.597945 2.513150 0.000000 9 B 3.597945 2.513150 2.513150 0.000000 10 N 2.293050 1.430675 1.430675 2.860447 0.000000 11 N 2.293050 1.430675 2.860447 1.430675 2.441289 12 N 4.055379 2.860447 1.430675 1.430675 2.441289 11 12 11 N 0.000000 12 N 2.441289 0.000000 Stoichiometry B3H6N3 Framework group D3H[3C2(HB.NH)] Deg. of freedom 4 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.095113 -1.209614 0.000000 2 1 0 0.000000 -2.645900 0.000000 3 1 0 -2.095113 -1.209614 0.000000 4 1 0 -2.291417 1.322950 0.000000 5 1 0 0.000000 2.419228 0.000000 6 1 0 2.291417 1.322950 0.000000 7 5 0 1.256575 0.725484 0.000000 8 5 0 -1.256575 0.725484 0.000000 9 5 0 0.000000 -1.450968 0.000000 10 7 0 0.000000 1.409479 0.000000 11 7 0 1.220644 -0.704739 0.000000 12 7 0 -1.220644 -0.704739 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2684033 5.2684033 2.6342016 Standard basis: 6-31G(d,p) (6D, 7F) There are 52 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 38 symmetry adapted cartesian basis functions of B1 symmetry. There are 18 symmetry adapted cartesian basis functions of B2 symmetry. There are 52 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 38 symmetry adapted basis functions of B1 symmetry. There are 18 symmetry adapted basis functions of B2 symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 197.7426996234 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= 5.87D-03 NBF= 52 12 38 18 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 52 12 38 18 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 (A1') (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') (E') (E') (A2') (E') (E') (A1') (A2") (E') (E') (E") (E") Virtual (E") (E") (A2") (A1') (E') (E') (A1') (E') (E') (A2') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A1') (E') (E') (A1') (A2') (E") (E") (E') (E') (E') (E') (A2") (A1') (E') (E') (A1') (A2') (E') (E') (A1") (A1') (A2") (E") (E") (E') (E') (E") (E") (A1') (E') (E') (A1') (A2') (E') (E') (E') (E') (E") (E") (A2") (E') (E') (A1') (E") (E") (A2') (A2") (E') (E') (E") (E") (A1') (E') (E') (A2') (A1") (E') (E') (E") (E") (E') (E') (A2") (A1') (E') (E') (A2') (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') The electronic state of the initial guess is 1-A1'. Keep R1 ints in memory in symmetry-blocked form, NReq=33473238. 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) = -242.684581818 A.U. after 11 cycles NFock= 11 Conv=0.43D-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=33413847. 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= 5.68D+00 6.81D-01. 15 vectors produced by pass 2 Test12= 1.39D-14 6.67D-09 XBig12= 1.27D-01 8.18D-02. 15 vectors produced by pass 3 Test12= 1.39D-14 6.67D-09 XBig12= 2.87D-03 1.19D-02. 15 vectors produced by pass 4 Test12= 1.39D-14 6.67D-09 XBig12= 3.03D-05 9.27D-04. 15 vectors produced by pass 5 Test12= 1.39D-14 6.67D-09 XBig12= 1.10D-07 4.69D-05. 10 vectors produced by pass 6 Test12= 1.39D-14 6.67D-09 XBig12= 1.79D-10 2.29D-06. 3 vectors produced by pass 7 Test12= 1.39D-14 6.67D-09 XBig12= 3.54D-13 1.00D-07. InvSVY: IOpt=1 It= 1 EMax= 1.03D-15 Solved reduced A of dimension 103 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') (A1') (A1') (E') (E') (A1') (E') (E') (A1') (E') (E') (E') (E') (A2') (A1') (A2") (E') (E') (E") (E") Virtual (E") (E") (A1') (E') (E') (A2") (A1') (E') (E') (A2') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A1') (E') (E') (A1') (A2') (E') (E') (E") (E") (E') (E') (A1') (A2") (A1') (E') (E') (A2') (E') (E') (A1") (A1') (A2") (E") (E") (E') (E') (E") (E") (A1') (E') (E') (A1') (A2') (E') (E') (E') (E') (E") (E") (A2") (E') (E') (A1') (E") (E") (A2') (A2") (E') (E') (E") (E") (A1') (E') (E') (A2') (A1") (E') (E') (E") (E") (E') (E') (A2") (E') (E') (A1') (A2') (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') The electronic state is 1-A1'. 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 -0.31995 -0.31995 -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 0.16904 0.19643 0.19643 0.24252 Alpha virt. eigenvalues -- 0.27182 0.27182 0.28709 0.34562 0.34562 Alpha virt. eigenvalues -- 0.42110 0.45497 0.45497 0.47913 0.47913 Alpha virt. eigenvalues -- 0.50084 0.55303 0.55303 0.63677 0.67010 Alpha virt. eigenvalues -- 0.76392 0.76392 0.79019 0.79019 0.83802 Alpha virt. eigenvalues -- 0.83802 0.87428 0.88028 0.88499 0.88911 Alpha virt. eigenvalues -- 0.88911 1.02090 1.07220 1.07220 1.09347 Alpha virt. eigenvalues -- 1.11083 1.12904 1.20958 1.20958 1.24712 Alpha virt. eigenvalues -- 1.24712 1.30855 1.30855 1.31037 1.42169 Alpha virt. eigenvalues -- 1.42169 1.49853 1.66268 1.74471 1.74471 Alpha virt. eigenvalues -- 1.80264 1.80264 1.84795 1.84795 1.91398 Alpha virt. eigenvalues -- 1.93277 1.93277 1.98908 2.14871 2.14871 Alpha virt. eigenvalues -- 2.29922 2.32516 2.33069 2.33069 2.34732 Alpha virt. eigenvalues -- 2.34732 2.35656 2.37693 2.37693 2.44112 Alpha virt. eigenvalues -- 2.47244 2.49617 2.49617 2.59835 2.59835 Alpha virt. eigenvalues -- 2.71119 2.71119 2.73525 2.90052 2.90052 Alpha virt. eigenvalues -- 2.90130 3.11325 3.14820 3.14820 3.15236 Alpha virt. eigenvalues -- 3.44217 3.44217 3.56572 3.62912 3.62912 Alpha virt. eigenvalues -- 4.02028 4.16618 4.16618 4.31303 Molecular Orbital Coefficients: 1 2 3 4 5 (E')--O (E')--O (A1')--O (A1')--O (E')--O Eigenvalues -- -14.31546 -14.31546 -14.31546 -6.74680 -6.74679 1 1 H 1S 0.00015 -0.00009 0.00014 -0.00023 0.00001 2 2S -0.00027 0.00016 -0.00033 0.00026 0.00023 3 3PX 0.00007 -0.00004 0.00003 -0.00021 -0.00034 4 3PY -0.00004 0.00002 -0.00002 0.00012 -0.00036 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 H 1S 0.00000 -0.00001 0.00001 -0.00061 -0.00059 7 2S 0.00000 0.00000 0.00006 0.00411 -0.00036 8 3PX -0.00001 0.00000 0.00000 0.00000 0.00000 9 3PY 0.00000 0.00001 -0.00002 -0.00002 0.00017 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 3 H 1S -0.00015 -0.00009 0.00014 -0.00023 0.00001 12 2S 0.00027 0.00016 -0.00033 0.00026 0.00023 13 3PX 0.00007 0.00004 -0.00003 0.00021 0.00034 14 3PY 0.00004 0.00002 -0.00002 0.00012 -0.00036 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 H 1S -0.00001 0.00000 0.00001 -0.00061 0.00030 17 2S 0.00000 0.00000 0.00006 0.00411 0.00018 18 3PX 0.00001 -0.00001 -0.00002 -0.00001 -0.00011 19 3PY -0.00001 0.00000 0.00001 0.00001 -0.00003 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5 H 1S 0.00000 0.00017 0.00014 -0.00023 -0.00003 22 2S 0.00000 -0.00031 -0.00033 0.00026 -0.00046 23 3PX -0.00001 0.00000 0.00000 0.00000 0.00000 24 3PY 0.00000 0.00009 0.00004 -0.00024 0.00024 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6 H 1S 0.00001 0.00000 0.00001 -0.00061 0.00030 27 2S 0.00000 0.00000 0.00006 0.00411 0.00018 28 3PX 0.00001 0.00001 0.00002 0.00001 0.00011 29 3PY 0.00001 0.00000 0.00001 0.00001 -0.00003 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 7 B 1S 0.00000 0.00000 0.00001 0.57325 -0.40529 32 2S 0.00010 0.00006 0.00022 0.03277 -0.02308 33 2PX -0.00001 -0.00028 -0.00025 -0.00139 0.00054 34 2PY -0.00028 0.00032 -0.00015 -0.00080 0.00042 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00041 -0.00024 -0.00054 -0.00460 0.00487 37 3PX 0.00002 0.00022 0.00007 -0.00490 -0.00169 38 3PY 0.00022 -0.00023 0.00004 -0.00283 -0.00004 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00002 0.00019 0.00011 -0.00456 0.00350 41 4YY 0.00021 -0.00008 0.00021 -0.00478 0.00386 42 4ZZ -0.00004 -0.00002 -0.00006 -0.00588 0.00419 43 4XY 0.00000 -0.00013 -0.00009 0.00022 0.00040 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 -0.40529 47 2S -0.00010 0.00006 0.00022 0.03277 -0.02308 48 2PX -0.00001 0.00028 0.00025 0.00139 -0.00054 49 2PY 0.00028 0.00032 -0.00015 -0.00080 0.00042 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00041 -0.00024 -0.00054 -0.00460 0.00487 52 3PX 0.00002 -0.00022 -0.00007 0.00490 0.00169 53 3PY -0.00022 -0.00023 0.00004 -0.00283 -0.00004 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00002 0.00019 0.00011 -0.00456 0.00350 56 4YY -0.00021 -0.00008 0.00021 -0.00478 0.00386 57 4ZZ 0.00004 -0.00002 -0.00006 -0.00588 0.00419 58 4XY 0.00000 0.00013 0.00009 -0.00022 -0.00040 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 0.81057 62 2S 0.00000 -0.00012 0.00022 0.03277 0.04615 63 2PX 0.00048 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 -0.00017 0.00029 0.00160 0.00136 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00000 0.00048 -0.00054 -0.00460 -0.00975 67 3PX -0.00036 0.00000 0.00000 0.00000 0.00000 68 3PY 0.00000 0.00015 -0.00008 0.00566 -0.00295 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00000 -0.00018 0.00025 -0.00489 -0.00694 71 4YY 0.00000 -0.00004 0.00007 -0.00446 -0.00778 72 4ZZ 0.00000 0.00005 -0.00006 -0.00588 -0.00838 73 4XY 0.00023 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 0.81044 0.57308 -0.00007 0.00028 77 2S 0.00000 0.02840 0.02017 0.00097 0.00015 78 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PY 0.00000 0.00038 0.00025 -0.00038 0.00013 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00000 0.00368 0.00246 -0.00857 -0.00118 82 3PX -0.00003 0.00000 0.00000 0.00000 0.00000 83 3PY 0.00000 -0.00011 0.00010 0.00492 -0.00079 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.00000 -0.00705 -0.00501 0.00042 0.00023 86 4YY 0.00000 -0.00681 -0.00491 0.00006 0.00048 87 4ZZ 0.00000 -0.00693 -0.00486 0.00066 -0.00005 88 4XY 0.00003 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 0.70187 -0.40522 0.57308 -0.00007 -0.00014 92 2S 0.02460 -0.01420 0.02017 0.00097 -0.00007 93 2PX 0.00028 -0.00016 0.00021 -0.00033 -0.00017 94 2PY -0.00016 0.00009 -0.00012 0.00019 -0.00017 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00318 -0.00184 0.00246 -0.00857 0.00059 97 3PX -0.00009 0.00004 0.00009 0.00426 0.00171 98 3PY 0.00004 -0.00005 -0.00005 -0.00246 0.00218 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX -0.00594 0.00345 -0.00493 0.00015 0.00002 101 4YY -0.00607 0.00347 -0.00499 0.00033 -0.00037 102 4ZZ -0.00600 0.00346 -0.00486 0.00066 0.00002 103 4XY -0.00010 0.00007 -0.00005 0.00018 0.00021 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 -0.70187 -0.40522 0.57308 -0.00007 -0.00014 107 2S -0.02460 -0.01420 0.02017 0.00097 -0.00007 108 2PX 0.00028 0.00016 -0.00021 0.00033 0.00017 109 2PY 0.00016 0.00009 -0.00012 0.00019 -0.00017 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S -0.00318 -0.00184 0.00246 -0.00857 0.00059 112 3PX -0.00009 -0.00004 -0.00009 -0.00426 -0.00171 113 3PY -0.00004 -0.00005 -0.00005 -0.00246 0.00218 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX 0.00594 0.00345 -0.00493 0.00015 0.00002 116 4YY 0.00607 0.00347 -0.00499 0.00033 -0.00037 117 4ZZ 0.00600 0.00346 -0.00486 0.00066 0.00002 118 4XY -0.00010 -0.00007 0.00005 -0.00018 -0.00021 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 (A1')--O (E')--O (E')--O (A1')--O Eigenvalues -- -6.74679 -0.88851 -0.83512 -0.83512 -0.55131 1 1 H 1S 0.00002 0.07131 0.11689 -0.06748 0.15888 2 2S 0.00040 0.00671 0.02434 -0.01405 0.08547 3 3PX -0.00004 -0.00817 -0.01290 0.00747 -0.00723 4 3PY 0.00034 0.00472 0.00747 -0.00428 0.00417 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 H 1S 0.00000 0.01313 0.00000 -0.01367 0.01442 7 2S 0.00000 -0.00099 0.00000 0.00202 0.00445 8 3PX 0.00009 0.00000 0.00170 0.00000 0.00000 9 3PY 0.00000 0.00180 0.00000 -0.00212 0.00219 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 3 H 1S -0.00002 0.07131 -0.11689 -0.06748 0.15888 12 2S -0.00040 0.00671 -0.02434 -0.01405 0.08547 13 3PX -0.00004 0.00817 -0.01290 -0.00747 0.00723 14 3PY -0.00034 0.00472 -0.00747 -0.00428 0.00417 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 H 1S 0.00051 0.01313 -0.01184 0.00683 0.01442 17 2S 0.00031 -0.00099 0.00175 -0.00101 0.00445 18 3PX -0.00010 0.00156 -0.00117 0.00165 0.00190 19 3PY 0.00011 -0.00090 0.00165 0.00074 -0.00110 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5 H 1S 0.00000 0.07131 0.00000 0.13497 0.15888 22 2S 0.00000 0.00671 0.00000 0.02810 0.08547 23 3PX 0.00056 0.00000 0.00003 0.00000 0.00000 24 3PY 0.00000 -0.00944 0.00000 -0.01722 -0.00834 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6 H 1S -0.00051 0.01313 0.01184 0.00683 0.01442 27 2S -0.00031 -0.00099 -0.00175 -0.00101 0.00445 28 3PX -0.00010 -0.00156 -0.00117 -0.00165 -0.00190 29 3PY -0.00011 -0.00090 -0.00165 0.00074 -0.00110 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 7 B 1S 0.70198 -0.06918 -0.04655 -0.02688 0.03780 32 2S 0.03997 0.09786 0.06994 0.04038 -0.06509 33 2PX -0.00105 -0.05739 0.00170 -0.07643 0.09691 34 2PY -0.00054 -0.03314 -0.07643 0.08995 0.05595 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00844 0.01730 0.00103 0.00060 -0.04679 37 3PX 0.00198 0.01142 0.01168 0.01316 0.02327 38 3PY 0.00169 0.00659 0.01316 -0.00351 0.01343 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00672 0.00610 -0.00739 0.01705 -0.01009 41 4YY -0.00603 0.01124 0.01682 -0.01161 0.00324 42 4ZZ -0.00726 -0.00994 -0.00599 -0.00346 0.00478 43 4XY -0.00025 -0.00514 0.00041 -0.01398 -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 -0.70198 -0.06918 0.04655 -0.02688 0.03780 47 2S -0.03997 0.09786 -0.06994 0.04038 -0.06509 48 2PX -0.00105 0.05739 0.00170 0.07643 -0.09691 49 2PY 0.00054 -0.03314 0.07643 0.08995 0.05595 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00844 0.01730 -0.00103 0.00060 -0.04679 52 3PX 0.00198 -0.01142 0.01168 -0.01316 -0.02327 53 3PY -0.00169 0.00659 -0.01316 -0.00351 0.01343 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00672 0.00610 0.00739 0.01705 -0.01009 56 4YY 0.00603 0.01124 -0.01682 -0.01161 0.00324 57 4ZZ 0.00726 -0.00994 0.00599 -0.00346 0.00478 58 4XY -0.00025 0.00514 0.00041 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 0.00000 -0.06918 0.00000 0.05375 0.03780 62 2S 0.00000 0.09786 0.00000 -0.08076 -0.06509 63 2PX -0.00011 0.00000 0.13407 0.00000 0.00000 64 2PY 0.00000 0.06627 0.00000 -0.04243 -0.11190 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00000 0.01730 0.00000 -0.00119 -0.04679 67 3PX -0.00094 0.00000 -0.01111 0.00000 0.00000 68 3PY 0.00000 -0.01318 0.00000 0.01928 -0.02687 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00000 0.01381 0.00000 -0.01208 0.00990 71 4YY 0.00000 0.00353 0.00000 0.00119 -0.01675 72 4ZZ 0.00000 -0.00994 0.00000 0.00692 0.00478 73 4XY 0.00044 0.00000 0.02462 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 -0.11422 0.00000 -0.17108 -0.01436 77 2S 0.00000 0.23216 0.00000 0.35096 0.02938 78 2PX 0.00027 0.00000 0.01843 0.00000 0.00000 79 2PY 0.00000 -0.01631 0.00000 0.03453 0.26457 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00000 0.23342 0.00000 0.35562 0.06453 82 3PX -0.00317 0.00000 0.01459 0.00000 0.00000 83 3PY 0.00000 -0.00790 0.00000 0.01226 0.10386 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.00000 -0.00063 0.00000 -0.00328 -0.00526 86 4YY 0.00000 -0.00033 0.00000 -0.00504 0.00395 87 4ZZ 0.00000 -0.00792 0.00000 -0.01181 -0.00295 88 4XY -0.00035 0.00000 -0.00368 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 -0.00025 -0.11422 -0.14816 0.08554 -0.01436 92 2S -0.00013 0.23216 0.30394 -0.17548 0.02938 93 2PX -0.00003 -0.01413 0.03050 -0.00697 0.22913 94 2PY 0.00017 0.00816 -0.00697 0.02245 -0.13229 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00102 0.23342 0.30798 -0.17781 0.06453 97 3PX -0.00020 -0.00684 0.01284 0.00101 0.08995 98 3PY -0.00171 0.00395 0.00101 0.01401 -0.05193 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX -0.00049 -0.00040 -0.00536 -0.00009 0.00165 101 4YY -0.00013 -0.00056 -0.00184 0.00425 -0.00296 102 4ZZ 0.00004 -0.00792 -0.01023 0.00591 -0.00295 103 4XY 0.00002 -0.00015 -0.00016 -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 0.00025 -0.11422 0.14816 0.08554 -0.01436 107 2S 0.00013 0.23216 -0.30394 -0.17548 0.02938 108 2PX -0.00003 0.01413 0.03050 0.00697 -0.22913 109 2PY -0.00017 0.00816 0.00697 0.02245 -0.13229 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S -0.00102 0.23342 -0.30798 -0.17781 0.06453 112 3PX -0.00020 0.00684 0.01284 -0.00101 -0.08995 113 3PY 0.00171 0.00395 -0.00101 0.01401 -0.05193 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX 0.00049 -0.00040 0.00536 -0.00009 0.00165 116 4YY 0.00013 -0.00056 0.00184 0.00425 -0.00296 117 4ZZ -0.00004 -0.00792 0.01023 0.00591 -0.00295 118 4XY 0.00002 0.00015 -0.00016 0.00203 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 (A2')--O Eigenvalues -- -0.52454 -0.52454 -0.43400 -0.43400 -0.43197 1 1 H 1S -0.04738 -0.08206 -0.10425 0.18057 0.00000 2 2S -0.02554 -0.04424 -0.07908 0.13696 0.00000 3 3PX -0.00150 0.00649 0.00427 -0.00340 -0.00563 4 3PY -0.00823 0.00150 0.00153 0.00427 -0.00975 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 H 1S 0.10366 0.00000 -0.08753 0.00000 0.00000 7 2S 0.03580 0.00000 -0.06226 0.00000 0.00000 8 3PX 0.00000 -0.00064 0.00000 -0.00199 0.00125 9 3PY 0.00745 0.00000 -0.00456 0.00000 0.00000 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 3 H 1S -0.04738 0.08206 -0.10425 -0.18057 0.00000 12 2S -0.02554 0.04424 -0.07908 -0.13696 0.00000 13 3PX 0.00150 0.00649 -0.00427 -0.00340 -0.00563 14 3PY -0.00823 -0.00150 0.00153 -0.00427 0.00975 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 H 1S -0.05183 -0.08977 0.04377 -0.07580 0.00000 17 2S -0.01790 -0.03100 0.03113 -0.05392 0.00000 18 3PX -0.00295 -0.00575 0.00111 -0.00391 -0.00063 19 3PY 0.00234 0.00295 -0.00263 0.00111 -0.00108 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5 H 1S 0.09476 0.00000 0.20850 0.00000 0.00000 22 2S 0.05109 0.00000 0.15815 0.00000 0.00000 23 3PX 0.00000 0.00910 0.00000 0.00400 0.01126 24 3PY -0.00562 0.00000 -0.00587 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6 H 1S -0.05183 0.08977 0.04377 0.07580 0.00000 27 2S -0.01790 0.03100 0.03113 0.05392 0.00000 28 3PX 0.00295 -0.00575 -0.00111 -0.00391 -0.00063 29 3PY 0.00234 -0.00295 -0.00263 -0.00111 0.00108 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 7 B 1S 0.07592 -0.13149 -0.00653 -0.01131 0.00000 32 2S -0.12811 0.22189 0.00968 0.01677 0.00000 33 2PX -0.03012 -0.04386 0.14263 0.06782 -0.12619 34 2PY 0.07863 0.03012 -0.09687 0.14263 0.21857 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.06944 0.12027 0.00290 0.00503 0.00000 37 3PX -0.03574 0.04800 0.02998 0.04528 -0.04340 38 3PY -0.00673 0.03574 0.01066 0.02998 0.07518 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00115 0.00154 -0.02445 0.00938 0.01253 41 4YY -0.00528 0.00560 0.02282 -0.01219 -0.01253 42 4ZZ 0.00721 -0.01248 0.00039 0.00068 0.00000 43 4XY 0.00234 -0.00641 0.01246 -0.01291 -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 0.07592 0.13149 -0.00653 0.01131 0.00000 47 2S -0.12811 -0.22189 0.00968 -0.01677 0.00000 48 2PX 0.03012 -0.04386 -0.14263 0.06782 -0.12619 49 2PY 0.07863 -0.03012 -0.09687 -0.14263 -0.21857 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.06944 -0.12027 0.00290 -0.00503 0.00000 52 3PX 0.03574 0.04800 -0.02998 0.04528 -0.04340 53 3PY -0.00673 -0.03574 0.01066 -0.02998 -0.07518 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00115 -0.00154 -0.02445 -0.00938 -0.01253 56 4YY -0.00528 -0.00560 0.02282 0.01219 0.01253 57 4ZZ 0.00721 0.01248 0.00039 -0.00068 0.00000 58 4XY -0.00234 -0.00641 -0.01246 -0.01291 -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 -0.15183 0.00000 0.01306 0.00000 0.00000 62 2S 0.25622 0.00000 -0.01936 0.00000 0.00000 63 2PX 0.00000 -0.09602 0.00000 -0.17922 0.25238 64 2PY 0.02647 0.00000 0.15017 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.13888 0.00000 -0.00580 0.00000 0.00000 67 3PX 0.00000 -0.01390 0.00000 -0.00665 0.08681 68 3PY -0.06864 0.00000 0.06259 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.01085 0.00000 -0.00333 0.00000 0.00000 71 4YY -0.00260 0.00000 0.00658 0.00000 0.00000 72 4ZZ -0.01441 0.00000 -0.00078 0.00000 0.00000 73 4XY 0.00000 -0.00236 0.00000 -0.03448 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 -0.01061 0.00000 0.03997 0.00000 0.00000 77 2S 0.02927 0.00000 -0.08955 0.00000 0.00000 78 2PX 0.00000 0.30818 0.00000 0.09110 0.30808 79 2PY 0.14589 0.00000 0.38019 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -0.01003 0.00000 -0.11244 0.00000 0.00000 82 3PX 0.00000 0.13740 0.00000 0.05412 0.09446 83 3PY 0.08054 0.00000 0.16486 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX -0.00325 0.00000 -0.00280 0.00000 0.00000 86 4YY 0.00328 0.00000 0.01378 0.00000 0.00000 87 4ZZ -0.00066 0.00000 -0.00296 0.00000 0.00000 88 4XY 0.00000 -0.00639 0.00000 0.00390 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 0.00531 0.00919 -0.01999 0.03462 0.00000 92 2S -0.01464 -0.02535 0.04477 -0.07755 0.00000 93 2PX -0.19662 -0.03237 -0.12518 0.30791 -0.15404 94 2PY -0.19467 0.19662 0.16337 -0.12518 -0.26680 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00502 0.00869 0.05622 -0.09738 0.00000 97 3PX -0.09437 -0.02606 -0.04795 0.13718 -0.04723 98 3PY -0.08291 0.09437 0.08181 -0.04795 -0.08180 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX 0.00333 -0.00383 -0.00228 0.00980 -0.00151 101 4YY -0.00334 0.00380 -0.00321 -0.00030 0.00151 102 4ZZ 0.00033 0.00057 0.00148 -0.00256 0.00000 103 4XY 0.00440 0.00123 0.00583 -0.00620 -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 0.00531 -0.00919 -0.01999 -0.03462 0.00000 107 2S -0.01464 0.02535 0.04477 0.07755 0.00000 108 2PX 0.19662 -0.03237 0.12518 0.30791 -0.15404 109 2PY -0.19467 -0.19662 0.16337 0.12518 0.26680 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S 0.00502 -0.00869 0.05622 0.09738 0.00000 112 3PX 0.09437 -0.02606 0.04795 0.13718 -0.04723 113 3PY -0.08291 -0.09437 0.08181 0.04795 0.08180 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX 0.00333 0.00383 -0.00228 -0.00980 0.00151 116 4YY -0.00334 -0.00380 -0.00321 0.00030 -0.00151 117 4ZZ 0.00033 -0.00057 0.00148 0.00256 0.00000 118 4XY -0.00440 0.00123 -0.00583 -0.00620 -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 (A1')--O (A2")--O (E')--O (E')--O (E")--O Eigenvalues -- -0.38649 -0.36129 -0.31995 -0.31995 -0.27590 1 1 H 1S -0.04569 0.00000 -0.03588 0.06215 0.00000 2 2S -0.01740 0.00000 -0.02675 0.04634 0.00000 3 3PX 0.00181 0.00000 0.00354 0.00129 0.00000 4 3PY -0.00104 0.00000 0.00538 0.00354 0.00000 5 3PZ 0.00000 0.00847 0.00000 0.00000 0.01273 6 2 H 1S 0.18148 0.00000 0.23170 0.00000 0.00000 7 2S 0.17620 0.00000 0.31309 0.00000 0.00000 8 3PX 0.00000 0.00000 0.00000 -0.00154 0.00000 9 3PY 0.00790 0.00000 0.00675 0.00000 0.00000 10 3PZ 0.00000 0.00260 0.00000 0.00000 0.00000 11 3 H 1S -0.04569 0.00000 -0.03588 -0.06215 0.00000 12 2S -0.01740 0.00000 -0.02675 -0.04634 0.00000 13 3PX -0.00181 0.00000 -0.00354 0.00129 0.00000 14 3PY -0.00104 0.00000 0.00538 -0.00354 0.00000 15 3PZ 0.00000 0.00847 0.00000 0.00000 -0.01273 16 4 H 1S 0.18148 0.00000 -0.11585 0.20066 0.00000 17 2S 0.17620 0.00000 -0.15655 0.27115 0.00000 18 3PX 0.00685 0.00000 -0.00359 0.00468 0.00000 19 3PY -0.00395 0.00000 0.00053 -0.00359 0.00000 20 3PZ 0.00000 0.00260 0.00000 0.00000 -0.00281 21 5 H 1S -0.04569 0.00000 0.07176 0.00000 0.00000 22 2S -0.01740 0.00000 0.05351 0.00000 0.00000 23 3PX 0.00000 0.00000 0.00000 0.00742 0.00000 24 3PY 0.00209 0.00000 -0.00075 0.00000 0.00000 25 3PZ 0.00000 0.00847 0.00000 0.00000 0.00000 26 6 H 1S 0.18148 0.00000 -0.11585 -0.20066 0.00000 27 2S 0.17620 0.00000 -0.15655 -0.27115 0.00000 28 3PX -0.00685 0.00000 0.00359 0.00468 0.00000 29 3PY -0.00395 0.00000 0.00053 0.00359 0.00000 30 3PZ 0.00000 0.00260 0.00000 0.00000 0.00281 31 7 B 1S -0.07273 0.00000 0.00659 0.01142 0.00000 32 2S 0.11755 0.00000 -0.00144 -0.00249 0.00000 33 2PX 0.15565 0.00000 -0.05654 -0.26136 0.00000 34 2PY 0.08986 0.00000 -0.19607 -0.05654 0.00000 35 2PZ 0.00000 0.15866 0.00000 0.00000 0.14940 36 3S 0.12205 0.00000 -0.01799 -0.03117 0.00000 37 3PX 0.03922 0.00000 0.01322 -0.01925 0.00000 38 3PY 0.02264 0.00000 -0.03451 0.01322 0.00000 39 3PZ 0.00000 0.08324 0.00000 0.00000 0.08577 40 4XX 0.00479 0.00000 -0.01502 -0.00969 0.00000 41 4YY -0.00539 0.00000 0.01294 0.00608 0.00000 42 4ZZ -0.00227 0.00000 -0.00182 -0.00315 0.00000 43 4XY 0.01018 0.00000 -0.00910 -0.02665 0.00000 44 4XZ 0.00000 -0.01356 0.00000 0.00000 0.00037 45 4YZ 0.00000 -0.00783 0.00000 0.00000 -0.01668 46 8 B 1S -0.07273 0.00000 0.00659 -0.01142 0.00000 47 2S 0.11755 0.00000 -0.00144 0.00249 0.00000 48 2PX -0.15565 0.00000 0.05654 -0.26136 0.00000 49 2PY 0.08986 0.00000 -0.19607 0.05654 0.00000 50 2PZ 0.00000 0.15866 0.00000 0.00000 -0.14940 51 3S 0.12205 0.00000 -0.01799 0.03117 0.00000 52 3PX -0.03922 0.00000 -0.01322 -0.01925 0.00000 53 3PY 0.02264 0.00000 -0.03451 -0.01322 0.00000 54 3PZ 0.00000 0.08324 0.00000 0.00000 -0.08577 55 4XX 0.00479 0.00000 -0.01502 0.00969 0.00000 56 4YY -0.00539 0.00000 0.01294 -0.00608 0.00000 57 4ZZ -0.00227 0.00000 -0.00182 0.00315 0.00000 58 4XY -0.01018 0.00000 0.00910 -0.02665 0.00000 59 4XZ 0.00000 0.01356 0.00000 0.00000 0.00037 60 4YZ 0.00000 -0.00783 0.00000 0.00000 0.01668 61 9 B 1S -0.07273 0.00000 -0.01319 0.00000 0.00000 62 2S 0.11755 0.00000 0.00287 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00000 -0.16342 0.00000 64 2PY -0.17973 0.00000 -0.29400 0.00000 0.00000 65 2PZ 0.00000 0.15866 0.00000 0.00000 0.00000 66 3S 0.12205 0.00000 0.03599 0.00000 0.00000 67 3PX 0.00000 0.00000 0.00000 -0.04214 0.00000 68 3PY -0.04528 0.00000 -0.01161 0.00000 0.00000 69 3PZ 0.00000 0.08324 0.00000 0.00000 0.00000 70 4XX -0.01048 0.00000 -0.02555 0.00000 0.00000 71 4YY 0.00989 0.00000 0.02972 0.00000 0.00000 72 4ZZ -0.00227 0.00000 0.00363 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 -0.01088 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.02926 75 4YZ 0.00000 0.01566 0.00000 0.00000 0.00000 76 10 N 1S 0.02550 0.00000 -0.00277 0.00000 0.00000 77 2S -0.05830 0.00000 0.00449 0.00000 0.00000 78 2PX 0.00000 0.00000 0.00000 0.27997 0.00000 79 2PY -0.02465 0.00000 0.08564 0.00000 0.00000 80 2PZ 0.00000 0.27556 0.00000 0.00000 0.00000 81 3S -0.08090 0.00000 0.04179 0.00000 0.00000 82 3PX 0.00000 0.00000 0.00000 0.13260 0.00000 83 3PY -0.02473 0.00000 0.04888 0.00000 0.00000 84 3PZ 0.00000 0.18253 0.00000 0.00000 0.00000 85 4XX 0.01135 0.00000 -0.01059 0.00000 0.00000 86 4YY -0.00690 0.00000 0.01014 0.00000 0.00000 87 4ZZ 0.00182 0.00000 -0.00167 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 -0.00712 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00754 90 4YZ 0.00000 -0.00512 0.00000 0.00000 0.00000 91 11 N 1S 0.02550 0.00000 0.00138 -0.00240 0.00000 92 2S -0.05830 0.00000 -0.00225 0.00389 0.00000 93 2PX -0.02135 0.00000 0.08415 0.13422 0.00000 94 2PY 0.01233 0.00000 0.23139 0.08415 0.00000 95 2PZ 0.00000 0.27556 0.00000 0.00000 0.39706 96 3S -0.08090 0.00000 -0.02089 0.03619 0.00000 97 3PX -0.02142 0.00000 0.03625 0.06981 0.00000 98 3PY 0.01237 0.00000 0.11167 0.03625 0.00000 99 3PZ 0.00000 0.18253 0.00000 0.00000 0.31339 100 4XX -0.00234 0.00000 -0.00710 0.00162 0.00000 101 4YY 0.00679 0.00000 0.00733 -0.00201 0.00000 102 4ZZ 0.00182 0.00000 0.00083 -0.00145 0.00000 103 4XY 0.00913 0.00000 0.00210 -0.01076 0.00000 104 4XZ 0.00000 -0.00444 0.00000 0.00000 0.00181 105 4YZ 0.00000 0.00256 0.00000 0.00000 0.00331 106 12 N 1S 0.02550 0.00000 0.00138 0.00240 0.00000 107 2S -0.05830 0.00000 -0.00225 -0.00389 0.00000 108 2PX 0.02135 0.00000 -0.08415 0.13422 0.00000 109 2PY 0.01233 0.00000 0.23139 -0.08415 0.00000 110 2PZ 0.00000 0.27556 0.00000 0.00000 -0.39706 111 3S -0.08090 0.00000 -0.02089 -0.03619 0.00000 112 3PX 0.02142 0.00000 -0.03625 0.06981 0.00000 113 3PY 0.01237 0.00000 0.11167 -0.03625 0.00000 114 3PZ 0.00000 0.18253 0.00000 0.00000 -0.31339 115 4XX -0.00234 0.00000 -0.00710 -0.00162 0.00000 116 4YY 0.00679 0.00000 0.00733 0.00201 0.00000 117 4ZZ 0.00182 0.00000 0.00083 0.00145 0.00000 118 4XY -0.00913 0.00000 -0.00210 -0.01076 0.00000 119 4XZ 0.00000 0.00444 0.00000 0.00000 0.00181 120 4YZ 0.00000 0.00256 0.00000 0.00000 -0.00331 21 22 23 24 25 (E")--O (E")--V (E")--V (A1')--V (E')--V Eigenvalues -- -0.27590 0.02422 0.02422 0.08953 0.11824 1 1 H 1S 0.00000 0.00000 0.00000 0.10135 -0.05340 2 2S 0.00000 0.00000 0.00000 0.94649 -1.10804 3 3PX 0.00000 0.00000 0.00000 0.00627 -0.00316 4 3PY 0.00000 0.00000 0.00000 -0.00362 0.00535 5 3PZ -0.00735 -0.00407 -0.00705 0.00000 0.00000 6 2 H 1S 0.00000 0.00000 0.00000 -0.00057 0.00000 7 2S 0.00000 0.00000 0.00000 0.21370 0.00000 8 3PX 0.00000 0.00000 0.00000 0.00000 -0.00747 9 3PY 0.00000 0.00000 0.00000 -0.00295 0.00000 10 3PZ -0.00324 0.01511 0.00000 0.00000 0.00000 11 3 H 1S 0.00000 0.00000 0.00000 0.10135 0.05340 12 2S 0.00000 0.00000 0.00000 0.94649 1.10804 13 3PX 0.00000 0.00000 0.00000 -0.00627 -0.00316 14 3PY 0.00000 0.00000 0.00000 -0.00362 -0.00535 15 3PZ -0.00735 -0.00407 0.00705 0.00000 0.00000 16 4 H 1S 0.00000 0.00000 0.00000 -0.00057 -0.01421 17 2S 0.00000 0.00000 0.00000 0.21370 -0.01289 18 3PX 0.00000 0.00000 0.00000 -0.00256 -0.00254 19 3PY 0.00000 0.00000 0.00000 0.00148 -0.00284 20 3PZ 0.00162 -0.00755 -0.01308 0.00000 0.00000 21 5 H 1S 0.00000 0.00000 0.00000 0.10135 0.00000 22 2S 0.00000 0.00000 0.00000 0.94649 0.00000 23 3PX 0.00000 0.00000 0.00000 0.00000 0.00611 24 3PY 0.00000 0.00000 0.00000 0.00724 0.00000 25 3PZ 0.01471 0.00814 0.00000 0.00000 0.00000 26 6 H 1S 0.00000 0.00000 0.00000 -0.00057 0.01421 27 2S 0.00000 0.00000 0.00000 0.21370 0.01289 28 3PX 0.00000 0.00000 0.00000 0.00256 -0.00254 29 3PY 0.00000 0.00000 0.00000 0.00148 0.00284 30 3PZ 0.00162 -0.00755 0.01308 0.00000 0.00000 31 7 B 1S 0.00000 0.00000 0.00000 0.00643 0.02041 32 2S 0.00000 0.00000 0.00000 -0.06736 -0.02358 33 2PX 0.00000 0.00000 0.00000 -0.09623 0.07122 34 2PY 0.00000 0.00000 0.00000 -0.05556 0.07531 35 2PZ 0.08626 -0.20900 0.36200 0.00000 0.00000 36 3S 0.00000 0.00000 0.00000 -0.09023 -0.02387 37 3PX 0.00000 0.00000 0.00000 -0.06933 -0.17612 38 3PY 0.00000 0.00000 0.00000 -0.04003 0.20204 39 3PZ 0.04952 -0.29180 0.50542 0.00000 0.00000 40 4XX 0.00000 0.00000 0.00000 0.00344 0.00110 41 4YY 0.00000 0.00000 0.00000 -0.01008 0.01181 42 4ZZ 0.00000 0.00000 0.00000 0.00045 -0.00653 43 4XY 0.00000 0.00000 0.00000 0.01352 -0.00357 44 4XZ -0.01668 -0.01381 0.00264 0.00000 0.00000 45 4YZ 0.01963 0.01330 0.01381 0.00000 0.00000 46 8 B 1S 0.00000 0.00000 0.00000 0.00643 -0.02041 47 2S 0.00000 0.00000 0.00000 -0.06736 0.02358 48 2PX 0.00000 0.00000 0.00000 0.09623 0.07122 49 2PY 0.00000 0.00000 0.00000 -0.05556 -0.07531 50 2PZ 0.08626 -0.20900 -0.36200 0.00000 0.00000 51 3S 0.00000 0.00000 0.00000 -0.09023 0.02387 52 3PX 0.00000 0.00000 0.00000 0.06933 -0.17612 53 3PY 0.00000 0.00000 0.00000 -0.04003 -0.20204 54 3PZ 0.04952 -0.29180 -0.50542 0.00000 0.00000 55 4XX 0.00000 0.00000 0.00000 0.00344 -0.00110 56 4YY 0.00000 0.00000 0.00000 -0.01008 -0.01181 57 4ZZ 0.00000 0.00000 0.00000 0.00045 0.00653 58 4XY 0.00000 0.00000 0.00000 -0.01352 -0.00357 59 4XZ 0.01668 0.01381 0.00264 0.00000 0.00000 60 4YZ 0.01963 0.01330 -0.01381 0.00000 0.00000 61 9 B 1S 0.00000 0.00000 0.00000 0.00643 0.00000 62 2S 0.00000 0.00000 0.00000 -0.06736 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 -0.05923 64 2PY 0.00000 0.00000 0.00000 0.11111 0.00000 65 2PZ -0.17252 0.41800 0.00000 0.00000 0.00000 66 3S 0.00000 0.00000 0.00000 -0.09023 0.00000 67 3PX 0.00000 0.00000 0.00000 0.00000 -0.52606 68 3PY 0.00000 0.00000 0.00000 0.08006 0.00000 69 3PZ -0.09904 0.58361 0.00000 0.00000 0.00000 70 4XX 0.00000 0.00000 0.00000 -0.01684 0.00000 71 4YY 0.00000 0.00000 0.00000 0.01019 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00045 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00714 74 4XZ 0.00000 0.00000 -0.02127 0.00000 0.00000 75 4YZ -0.00926 -0.01061 0.00000 0.00000 0.00000 76 10 N 1S 0.00000 0.00000 0.00000 0.05881 0.00000 77 2S 0.00000 0.00000 0.00000 -0.10672 0.00000 78 2PX 0.00000 0.00000 0.00000 0.00000 0.01955 79 2PY 0.00000 0.00000 0.00000 -0.11328 0.00000 80 2PZ 0.45848 0.23626 0.00000 0.00000 0.00000 81 3S 0.00000 0.00000 0.00000 -0.69399 0.00000 82 3PX 0.00000 0.00000 0.00000 0.00000 -0.05928 83 3PY 0.00000 0.00000 0.00000 -0.35509 0.00000 84 3PZ 0.36187 0.32879 0.00000 0.00000 0.00000 85 4XX 0.00000 0.00000 0.00000 -0.00109 0.00000 86 4YY 0.00000 0.00000 0.00000 0.02778 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00876 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.01318 89 4XZ 0.00000 0.00000 0.03133 0.00000 0.00000 90 4YZ -0.00010 0.00915 0.00000 0.00000 0.00000 91 11 N 1S 0.00000 0.00000 0.00000 0.05881 -0.07460 92 2S 0.00000 0.00000 0.00000 -0.10672 0.08944 93 2PX 0.00000 0.00000 0.00000 -0.09811 0.18141 94 2PY 0.00000 0.00000 0.00000 0.05664 -0.09345 95 2PZ -0.22924 -0.11813 -0.20460 0.00000 0.00000 96 3S 0.00000 0.00000 0.00000 -0.69399 1.21651 97 3PX 0.00000 0.00000 0.00000 -0.30752 0.42990 98 3PY 0.00000 0.00000 0.00000 0.17755 -0.28243 99 3PZ -0.18094 -0.16440 -0.28474 0.00000 0.00000 100 4XX 0.00000 0.00000 0.00000 0.02056 -0.01550 101 4YY 0.00000 0.00000 0.00000 0.00613 -0.02841 102 4ZZ 0.00000 0.00000 0.00000 0.00876 -0.02632 103 4XY 0.00000 0.00000 0.00000 -0.01444 0.00026 104 4XZ 0.00331 -0.01753 0.00097 0.00000 0.00000 105 4YZ 0.00563 -0.02121 0.01753 0.00000 0.00000 106 12 N 1S 0.00000 0.00000 0.00000 0.05881 0.07460 107 2S 0.00000 0.00000 0.00000 -0.10672 -0.08944 108 2PX 0.00000 0.00000 0.00000 0.09811 0.18141 109 2PY 0.00000 0.00000 0.00000 0.05664 0.09345 110 2PZ -0.22924 -0.11813 0.20460 0.00000 0.00000 111 3S 0.00000 0.00000 0.00000 -0.69399 -1.21651 112 3PX 0.00000 0.00000 0.00000 0.30752 0.42990 113 3PY 0.00000 0.00000 0.00000 0.17755 0.28243 114 3PZ -0.18094 -0.16440 0.28474 0.00000 0.00000 115 4XX 0.00000 0.00000 0.00000 0.02056 0.01550 116 4YY 0.00000 0.00000 0.00000 0.00613 0.02841 117 4ZZ 0.00000 0.00000 0.00000 0.00876 0.02632 118 4XY 0.00000 0.00000 0.00000 0.01444 0.00026 119 4XZ -0.00331 0.01753 0.00097 0.00000 0.00000 120 4YZ 0.00563 -0.02121 -0.01753 0.00000 0.00000 26 27 28 29 30 (E')--V (A2")--V (A1')--V (E')--V (E')--V Eigenvalues -- 0.11824 0.12498 0.16904 0.19643 0.19643 1 1 H 1S 0.03083 0.00000 -0.02425 -0.04666 -0.08082 2 2S 0.63973 0.00000 -0.05295 -0.32170 -0.55720 3 3PX 0.00535 0.00000 0.00473 0.00084 -0.00401 4 3PY 0.00302 0.00000 -0.00273 0.00499 -0.00084 5 3PZ 0.00000 -0.00995 0.00000 0.00000 0.00000 6 2 H 1S -0.01640 0.00000 -0.07669 -0.05928 0.00000 7 2S -0.01488 0.00000 -0.82907 -1.22013 0.00000 8 3PX 0.00000 0.00000 0.00000 0.00000 0.01359 9 3PY -0.00090 0.00000 0.00319 0.00685 0.00000 10 3PZ 0.00000 0.01169 0.00000 0.00000 0.00000 11 3 H 1S 0.03083 0.00000 -0.02425 -0.04666 0.08082 12 2S 0.63973 0.00000 -0.05295 -0.32170 0.55720 13 3PX -0.00535 0.00000 -0.00473 -0.00084 -0.00401 14 3PY 0.00302 0.00000 -0.00273 0.00499 0.00084 15 3PZ 0.00000 -0.00995 0.00000 0.00000 0.00000 16 4 H 1S 0.00820 0.00000 -0.07669 0.02964 0.05134 17 2S 0.00744 0.00000 -0.82907 0.61006 1.05666 18 3PX -0.00284 0.00000 0.00276 -0.00885 -0.00174 19 3PY -0.00582 0.00000 -0.00160 -0.00848 0.00885 20 3PZ 0.00000 0.01169 0.00000 0.00000 0.00000 21 5 H 1S -0.06166 0.00000 -0.02425 0.09333 0.00000 22 2S -1.27946 0.00000 -0.05295 0.64339 0.00000 23 3PX 0.00000 0.00000 0.00000 0.00000 -0.00547 24 3PY -0.00625 0.00000 0.00546 0.00353 0.00000 25 3PZ 0.00000 -0.00995 0.00000 0.00000 0.00000 26 6 H 1S 0.00820 0.00000 -0.07669 0.02964 -0.05134 27 2S 0.00744 0.00000 -0.82907 0.61006 -1.05666 28 3PX 0.00284 0.00000 -0.00276 0.00885 -0.00174 29 3PY -0.00582 0.00000 -0.00160 -0.00848 -0.00885 30 3PZ 0.00000 0.01169 0.00000 0.00000 0.00000 31 7 B 1S 0.01178 0.00000 -0.07368 0.04351 -0.07536 32 2S -0.01361 0.00000 -0.03053 -0.04625 0.08010 33 2PX 0.07531 0.00000 0.07159 -0.01313 0.19759 34 2PY -0.01574 0.00000 0.04133 -0.18243 0.01313 35 2PZ 0.00000 0.20597 0.00000 0.00000 0.00000 36 3S -0.01378 0.00000 1.60986 -0.70652 1.22372 37 3PX 0.20204 0.00000 -0.07463 0.24290 0.48603 38 3PY -0.40941 0.00000 -0.04309 -0.76651 -0.24290 39 3PZ 0.00000 0.52686 0.00000 0.00000 0.00000 40 4XX 0.00682 0.00000 -0.00174 0.01409 0.01286 41 4YY 0.00063 0.00000 0.00431 -0.02204 0.00091 42 4ZZ -0.00377 0.00000 0.01933 -0.01030 0.01784 43 4XY -0.00618 0.00000 -0.00605 -0.00690 -0.01289 44 4XZ 0.00000 0.01212 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00700 0.00000 0.00000 0.00000 46 8 B 1S 0.01178 0.00000 -0.07368 0.04351 0.07536 47 2S -0.01361 0.00000 -0.03053 -0.04625 -0.08010 48 2PX -0.07531 0.00000 -0.07159 0.01313 0.19759 49 2PY -0.01574 0.00000 0.04133 -0.18243 -0.01313 50 2PZ 0.00000 0.20597 0.00000 0.00000 0.00000 51 3S -0.01378 0.00000 1.60986 -0.70652 -1.22372 52 3PX -0.20204 0.00000 0.07463 -0.24290 0.48603 53 3PY -0.40941 0.00000 -0.04309 -0.76651 0.24290 54 3PZ 0.00000 0.52686 0.00000 0.00000 0.00000 55 4XX 0.00682 0.00000 -0.00174 0.01409 -0.01286 56 4YY 0.00063 0.00000 0.00431 -0.02204 -0.00091 57 4ZZ -0.00377 0.00000 0.01933 -0.01030 -0.01784 58 4XY 0.00618 0.00000 0.00605 0.00690 -0.01289 59 4XZ 0.00000 -0.01212 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00700 0.00000 0.00000 0.00000 61 9 B 1S -0.02356 0.00000 -0.07368 -0.08702 0.00000 62 2S 0.02722 0.00000 -0.03053 0.09250 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 0.17485 64 2PY 0.11470 0.00000 -0.08266 -0.20518 0.00000 65 2PZ 0.00000 0.20597 0.00000 0.00000 0.00000 66 3S 0.02756 0.00000 1.60986 1.41303 0.00000 67 3PX 0.00000 0.00000 0.00000 0.00000 0.90675 68 3PY -0.05947 0.00000 0.08617 -0.34579 0.00000 69 3PZ 0.00000 0.52686 0.00000 0.00000 0.00000 70 4XX -0.01363 0.00000 0.00733 0.01566 0.00000 71 4YY -0.00127 0.00000 -0.00476 0.00023 0.00000 72 4ZZ 0.00754 0.00000 0.01933 0.02060 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 -0.02485 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 -0.01399 0.00000 0.00000 0.00000 76 10 N 1S -0.08614 0.00000 0.06418 -0.05459 0.00000 77 2S 0.10328 0.00000 -0.06509 0.06827 0.00000 78 2PX 0.00000 0.00000 0.00000 0.00000 -0.02041 79 2PY 0.23537 0.00000 0.03332 -0.14848 0.00000 80 2PZ 0.00000 -0.27821 0.00000 0.00000 0.00000 81 3S 1.40470 0.00000 -1.07956 0.93677 0.00000 82 3PX 0.00000 0.00000 0.00000 0.00000 -0.06939 83 3PY 0.59296 0.00000 0.36585 -0.37722 0.00000 84 3PZ 0.00000 -0.42568 0.00000 0.00000 0.00000 85 4XX -0.02885 0.00000 0.01687 -0.03603 0.00000 86 4YY -0.02185 0.00000 0.00506 0.01212 0.00000 87 4ZZ -0.03039 0.00000 0.04144 -0.02289 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00311 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 -0.01149 0.00000 0.00000 0.00000 91 11 N 1S 0.04307 0.00000 0.06418 0.02730 0.04728 92 2S -0.05164 0.00000 -0.06509 -0.03413 -0.05912 93 2PX -0.09345 0.00000 0.02886 0.07313 0.10626 94 2PY 0.07350 0.00000 -0.01666 -0.02181 -0.07313 95 2PZ 0.00000 -0.27821 0.00000 0.00000 0.00000 96 3S -0.70235 0.00000 -1.07956 -0.46838 -0.81126 97 3PX -0.28243 0.00000 0.31683 0.19339 0.26557 98 3PY 0.10378 0.00000 -0.18292 -0.04226 -0.19339 99 3PZ 0.00000 -0.42568 0.00000 0.00000 0.00000 100 4XX 0.02036 0.00000 0.00801 -0.00206 0.00110 101 4YY 0.00499 0.00000 0.01392 0.01402 0.01961 102 4ZZ 0.01519 0.00000 0.04144 0.01145 0.01983 103 4XY 0.00746 0.00000 0.00591 0.01069 0.02162 104 4XZ 0.00000 -0.00995 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00574 0.00000 0.00000 0.00000 106 12 N 1S 0.04307 0.00000 0.06418 0.02730 -0.04728 107 2S -0.05164 0.00000 -0.06509 -0.03413 0.05912 108 2PX 0.09345 0.00000 -0.02886 -0.07313 0.10626 109 2PY 0.07350 0.00000 -0.01666 -0.02181 0.07313 110 2PZ 0.00000 -0.27821 0.00000 0.00000 0.00000 111 3S -0.70235 0.00000 -1.07956 -0.46838 0.81126 112 3PX 0.28243 0.00000 -0.31683 -0.19339 0.26557 113 3PY 0.10378 0.00000 -0.18292 -0.04226 0.19339 114 3PZ 0.00000 -0.42568 0.00000 0.00000 0.00000 115 4XX 0.02036 0.00000 0.00801 -0.00206 -0.00110 116 4YY 0.00499 0.00000 0.01392 0.01402 -0.01961 117 4ZZ 0.01519 0.00000 0.04144 0.01145 -0.01983 118 4XY -0.00746 0.00000 -0.00591 -0.01069 0.02162 119 4XZ 0.00000 0.00995 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00574 0.00000 0.00000 0.00000 31 32 33 34 35 (A2')--V (E')--V (E')--V (A1')--V (E')--V Eigenvalues -- 0.24252 0.27182 0.27182 0.28709 0.34562 1 1 H 1S 0.00000 0.03778 0.06544 0.02471 0.04004 2 2S 0.00000 0.37655 0.65220 -0.60877 -0.16469 3 3PX -0.00943 -0.00154 0.00652 0.00679 0.01516 4 3PY -0.01634 -0.00830 0.00154 -0.00392 0.01592 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 H 1S 0.00000 -0.02948 0.00000 0.01420 0.01566 7 2S 0.00000 -1.53814 0.00000 1.09616 1.16244 8 3PX 0.01071 0.00000 -0.01644 0.00000 0.00000 9 3PY 0.00000 0.00492 0.00000 -0.00954 -0.00688 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 3 H 1S 0.00000 0.03778 -0.06544 0.02471 0.04004 12 2S 0.00000 0.37655 -0.65220 -0.60877 -0.16469 13 3PX -0.00943 0.00154 0.00652 -0.00679 -0.01516 14 3PY 0.01634 -0.00830 -0.00154 -0.00392 0.01592 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 H 1S 0.00000 0.01474 0.02553 0.01420 -0.00783 17 2S 0.00000 0.76907 1.33207 1.09616 -0.58122 18 3PX -0.00535 0.00499 -0.00780 -0.00827 0.00571 19 3PY -0.00927 0.01356 -0.00499 0.00477 0.00301 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5 H 1S 0.00000 -0.07556 0.00000 0.02471 -0.08009 22 2S 0.00000 -0.75309 0.00000 -0.60877 0.32937 23 3PX 0.01886 0.00000 0.00919 0.00000 0.00000 24 3PY 0.00000 -0.00563 0.00000 0.00784 -0.01034 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6 H 1S 0.00000 0.01474 -0.02553 0.01420 -0.00783 27 2S 0.00000 0.76907 -1.33207 1.09616 -0.58122 28 3PX -0.00535 -0.00499 -0.00780 0.00827 -0.00571 29 3PY 0.00927 0.01356 0.00499 0.00477 0.00301 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 7 B 1S 0.00000 0.02371 -0.04106 0.03999 0.04713 32 2S 0.00000 0.02417 -0.04187 -0.27232 -0.00375 33 2PX 0.01819 -0.15254 0.16442 -0.14811 0.05426 34 2PY -0.03150 0.01172 0.15254 -0.08551 0.27193 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00000 -0.82510 1.42912 0.46671 -1.16520 37 3PX -0.81250 -0.92325 0.26489 -1.12823 0.84625 38 3PY 1.40729 0.80119 0.92325 -0.65138 0.88003 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00079 -0.02110 0.00279 0.00475 -0.01726 41 4YY 0.00079 0.01128 0.01423 -0.00619 0.00819 42 4ZZ 0.00000 -0.00678 0.01174 0.00639 -0.02012 43 4XY 0.00053 0.00661 0.01107 0.01094 -0.00402 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 0.02371 0.04106 0.03999 0.04713 47 2S 0.00000 0.02417 0.04187 -0.27232 -0.00375 48 2PX 0.01819 0.15254 0.16442 0.14811 -0.05426 49 2PY 0.03150 0.01172 -0.15254 -0.08551 0.27193 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00000 -0.82510 -1.42912 0.46671 -1.16520 52 3PX -0.81250 0.92325 0.26489 1.12823 -0.84625 53 3PY -1.40729 0.80119 -0.92325 -0.65138 0.88003 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00079 -0.02110 -0.00279 0.00475 -0.01726 56 4YY -0.00079 0.01128 -0.01423 -0.00619 0.00819 57 4ZZ 0.00000 -0.00678 -0.01174 0.00639 -0.02012 58 4XY 0.00053 -0.00661 0.01107 -0.01094 0.00402 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 -0.04742 0.00000 0.03999 -0.09426 62 2S 0.00000 -0.04835 0.00000 -0.27232 0.00751 63 2PX -0.03637 0.00000 -0.09980 0.00000 0.00000 64 2PY 0.00000 -0.25249 0.00000 0.17102 0.36591 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00000 1.65021 0.00000 0.46671 2.33041 67 3PX 1.62500 0.00000 -1.33423 0.00000 0.00000 68 3PY 0.00000 -0.79792 0.00000 1.30276 2.34578 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00000 0.00355 0.00000 -0.01166 -0.00969 71 4YY 0.00000 0.01611 0.00000 0.01022 0.02782 72 4ZZ 0.00000 0.01356 0.00000 0.00639 0.04024 73 4XY -0.00106 0.00000 0.02251 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 0.02415 0.00000 0.03217 -0.03509 77 2S 0.00000 0.01310 0.00000 0.01514 0.03721 78 2PX -0.15569 0.00000 -0.21722 0.00000 0.00000 79 2PY 0.00000 0.13402 0.00000 0.12425 -0.12114 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00000 -0.77265 0.00000 -0.97195 0.79872 82 3PX -0.78535 0.00000 -0.66217 0.00000 0.00000 83 3PY 0.00000 0.39152 0.00000 0.90259 -0.63411 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.00000 0.02714 0.00000 -0.01790 0.03157 86 4YY 0.00000 0.00569 0.00000 0.03688 -0.03764 87 4ZZ 0.00000 0.01380 0.00000 0.03854 -0.02053 88 4XY 0.02597 0.00000 0.02175 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 -0.01208 -0.02092 0.03217 0.01755 92 2S 0.00000 -0.00655 -0.01134 0.01514 -0.01860 93 2PX 0.07785 0.03603 -0.15482 0.10760 0.15741 94 2PY 0.13483 0.19642 -0.03603 -0.06212 0.15150 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00000 0.38632 0.66913 -0.97195 -0.39936 97 3PX 0.39268 0.11720 -0.45918 0.78166 0.77139 98 3PY 0.68013 0.59451 -0.11720 -0.45129 0.70199 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX -0.01948 -0.01965 -0.00141 0.02319 0.04202 101 4YY 0.01948 0.00324 -0.02702 -0.00420 -0.03899 102 4ZZ 0.00000 -0.00690 -0.01195 0.03854 0.01027 103 4XY -0.01299 -0.01478 -0.00385 -0.02739 0.00393 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 -0.01208 0.02092 0.03217 0.01755 107 2S 0.00000 -0.00655 0.01134 0.01514 -0.01860 108 2PX 0.07785 -0.03603 -0.15482 -0.10760 -0.15741 109 2PY -0.13483 0.19642 0.03603 -0.06212 0.15150 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S 0.00000 0.38632 -0.66913 -0.97195 -0.39936 112 3PX 0.39268 -0.11720 -0.45918 -0.78166 -0.77139 113 3PY -0.68013 0.59451 0.11720 -0.45129 0.70199 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX 0.01948 -0.01965 0.00141 0.02319 0.04202 116 4YY -0.01948 0.00324 0.02702 -0.00420 -0.03899 117 4ZZ 0.00000 -0.00690 0.01195 0.03854 0.01027 118 4XY -0.01299 0.01478 -0.00385 0.02739 -0.00393 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 (A2")--V (E')--V (E')--V (E")--V Eigenvalues -- 0.34562 0.42110 0.45497 0.45497 0.47913 1 1 H 1S 0.06936 0.00000 0.03590 -0.06218 0.00000 2 2S -0.28525 0.00000 0.05125 -0.08876 0.00000 3 3PX 0.00159 0.00000 0.02085 -0.00298 0.00000 4 3PY -0.01516 0.00000 0.02109 0.02085 0.00000 5 3PZ 0.00000 -0.01310 0.00000 0.00000 0.00525 6 2 H 1S 0.00000 0.00000 0.31145 0.00000 0.00000 7 2S 0.00000 0.00000 0.92908 0.00000 0.00000 8 3PX -0.00630 0.00000 0.00000 0.00404 0.00000 9 3PY 0.00000 0.00000 0.02106 0.00000 0.00000 10 3PZ 0.00000 0.01139 0.00000 0.00000 0.00330 11 3 H 1S -0.06936 0.00000 0.03590 0.06218 0.00000 12 2S 0.28525 0.00000 0.05125 0.08876 0.00000 13 3PX 0.00159 0.00000 -0.02085 -0.00298 0.00000 14 3PY 0.01516 0.00000 0.02109 -0.02085 0.00000 15 3PZ 0.00000 -0.01310 0.00000 0.00000 0.00525 16 4 H 1S -0.01356 0.00000 -0.15572 0.26972 0.00000 17 2S -1.00670 0.00000 -0.46454 0.80461 0.00000 18 3PX 0.00359 0.00000 -0.00737 0.01681 0.00000 19 3PY -0.00571 0.00000 0.00830 -0.00737 0.00000 20 3PZ 0.00000 0.01139 0.00000 0.00000 -0.00165 21 5 H 1S 0.00000 0.00000 -0.07180 0.00000 0.00000 22 2S 0.00000 0.00000 -0.10249 0.00000 0.00000 23 3PX -0.02468 0.00000 0.00000 0.03313 0.00000 24 3PY 0.00000 0.00000 -0.01502 0.00000 0.00000 25 3PZ 0.00000 -0.01310 0.00000 0.00000 -0.01050 26 6 H 1S 0.01356 0.00000 -0.15572 -0.26972 0.00000 27 2S 1.00670 0.00000 -0.46454 -0.80461 0.00000 28 3PX 0.00359 0.00000 0.00737 0.01681 0.00000 29 3PY 0.00571 0.00000 0.00830 0.00737 0.00000 30 3PZ 0.00000 0.01139 0.00000 0.00000 -0.00165 31 7 B 1S -0.08163 0.00000 -0.00431 -0.00746 0.00000 32 2S 0.00650 0.00000 -0.38575 -0.66815 0.00000 33 2PX -0.33458 0.00000 -0.30521 -0.35320 0.00000 34 2PY -0.05426 0.00000 -0.00077 -0.30521 0.00000 35 2PZ 0.00000 0.67325 0.00000 0.00000 0.46743 36 3S 2.01819 0.00000 0.69379 1.20168 0.00000 37 3PX -1.85720 0.00000 0.81213 1.20901 0.00000 38 3PY -0.84625 0.00000 0.27125 0.81213 0.00000 39 3PZ 0.00000 -0.59887 0.00000 0.00000 -0.57134 40 4XX 0.01133 0.00000 -0.06670 -0.06002 0.00000 41 4YY 0.00437 0.00000 -0.00444 -0.06320 0.00000 42 4ZZ 0.03484 0.00000 0.00899 0.01557 0.00000 43 4XY 0.01933 0.00000 0.00183 -0.03382 0.00000 44 4XZ 0.00000 0.00686 0.00000 0.00000 -0.01711 45 4YZ 0.00000 0.00396 0.00000 0.00000 -0.01907 46 8 B 1S 0.08163 0.00000 -0.00431 0.00746 0.00000 47 2S -0.00650 0.00000 -0.38575 0.66815 0.00000 48 2PX -0.33458 0.00000 0.30521 -0.35320 0.00000 49 2PY 0.05426 0.00000 -0.00077 0.30521 0.00000 50 2PZ 0.00000 0.67325 0.00000 0.00000 0.46743 51 3S -2.01819 0.00000 0.69379 -1.20168 0.00000 52 3PX -1.85720 0.00000 -0.81213 1.20901 0.00000 53 3PY 0.84625 0.00000 0.27125 -0.81213 0.00000 54 3PZ 0.00000 -0.59887 0.00000 0.00000 -0.57134 55 4XX -0.01133 0.00000 -0.06670 0.06002 0.00000 56 4YY -0.00437 0.00000 -0.00444 0.06320 0.00000 57 4ZZ -0.03484 0.00000 0.00899 -0.01557 0.00000 58 4XY 0.01933 0.00000 -0.00183 -0.03382 0.00000 59 4XZ 0.00000 -0.00686 0.00000 0.00000 0.01711 60 4YZ 0.00000 0.00396 0.00000 0.00000 -0.01907 61 9 B 1S 0.00000 0.00000 0.00861 0.00000 0.00000 62 2S 0.00000 0.00000 0.77151 0.00000 0.00000 63 2PX -0.24060 0.00000 0.00000 0.17545 0.00000 64 2PY 0.00000 0.00000 -0.52941 0.00000 0.00000 65 2PZ 0.00000 0.67325 0.00000 0.00000 -0.93486 66 3S 0.00000 0.00000 -1.38759 0.00000 0.00000 67 3PX -0.39145 0.00000 0.00000 -0.19764 0.00000 68 3PY 0.00000 0.00000 1.67789 0.00000 0.00000 69 3PZ 0.00000 -0.59887 0.00000 0.00000 1.14268 70 4XX 0.00000 0.00000 0.04277 0.00000 0.00000 71 4YY 0.00000 0.00000 0.09952 0.00000 0.00000 72 4ZZ 0.00000 0.00000 -0.01798 0.00000 0.00000 73 4XY 0.01237 0.00000 0.00000 -0.03700 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 -0.00792 0.00000 0.00000 -0.04871 76 10 N 1S 0.00000 0.00000 0.00493 0.00000 0.00000 77 2S 0.00000 0.00000 -0.09796 0.00000 0.00000 78 2PX -0.24238 0.00000 0.00000 -0.05383 0.00000 79 2PY 0.00000 0.00000 0.09557 0.00000 0.00000 80 2PZ 0.00000 -0.01343 0.00000 0.00000 0.05137 81 3S 0.00000 0.00000 0.34976 0.00000 0.00000 82 3PX -1.14735 0.00000 0.00000 -0.12683 0.00000 83 3PY 0.00000 0.00000 -0.09666 0.00000 0.00000 84 3PZ 0.00000 0.11946 0.00000 0.00000 0.09158 85 4XX 0.00000 0.00000 0.02283 0.00000 0.00000 86 4YY 0.00000 0.00000 -0.03368 0.00000 0.00000 87 4ZZ 0.00000 0.00000 -0.01392 0.00000 0.00000 88 4XY -0.04904 0.00000 0.00000 0.00064 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 -0.02693 0.00000 0.00000 -0.03147 91 11 N 1S 0.03039 0.00000 -0.00247 0.00427 0.00000 92 2S -0.03222 0.00000 0.04898 -0.08483 0.00000 93 2PX 0.03026 0.00000 -0.06469 0.05822 0.00000 94 2PY -0.15741 0.00000 -0.01648 -0.06469 0.00000 95 2PZ 0.00000 -0.01343 0.00000 0.00000 -0.02568 96 3S -0.69171 0.00000 -0.17488 0.30290 0.00000 97 3PX 0.18874 0.00000 -0.01306 -0.10420 0.00000 98 3PY -0.77139 0.00000 -0.11929 -0.01306 0.00000 99 3PZ 0.00000 0.11946 0.00000 0.00000 -0.04579 100 4XX -0.00078 0.00000 0.01019 -0.01669 0.00000 101 4YY 0.00603 0.00000 -0.00477 0.00730 0.00000 102 4ZZ 0.01778 0.00000 0.00696 -0.01206 0.00000 103 4XY -0.04223 0.00000 -0.01385 0.02463 0.00000 104 4XZ 0.00000 -0.02332 0.00000 0.00000 0.03434 105 4YZ 0.00000 0.01347 0.00000 0.00000 0.02800 106 12 N 1S -0.03039 0.00000 -0.00247 -0.00427 0.00000 107 2S 0.03222 0.00000 0.04898 0.08483 0.00000 108 2PX 0.03026 0.00000 0.06469 0.05822 0.00000 109 2PY 0.15741 0.00000 -0.01648 0.06469 0.00000 110 2PZ 0.00000 -0.01343 0.00000 0.00000 -0.02568 111 3S 0.69171 0.00000 -0.17488 -0.30290 0.00000 112 3PX 0.18874 0.00000 0.01306 -0.10420 0.00000 113 3PY 0.77139 0.00000 -0.11929 0.01306 0.00000 114 3PZ 0.00000 0.11946 0.00000 0.00000 -0.04579 115 4XX 0.00078 0.00000 0.01019 0.01669 0.00000 116 4YY -0.00603 0.00000 -0.00477 -0.00730 0.00000 117 4ZZ -0.01778 0.00000 0.00696 0.01206 0.00000 118 4XY -0.04223 0.00000 0.01385 0.02463 0.00000 119 4XZ 0.00000 0.02332 0.00000 0.00000 -0.03434 120 4YZ 0.00000 0.01347 0.00000 0.00000 0.02800 41 42 43 44 45 (E")--V (A1')--V (E')--V (E')--V (A1')--V Eigenvalues -- 0.47913 0.50084 0.55303 0.55303 0.63677 1 1 H 1S 0.00000 -0.21799 0.06854 -0.11872 -0.19146 2 2S 0.00000 -0.02044 0.15218 -0.26358 0.13918 3 3PX 0.00000 -0.01839 0.01131 -0.01766 -0.00032 4 3PY 0.00000 0.01062 -0.00460 0.01131 0.00019 5 3PZ 0.00909 0.00000 0.00000 0.00000 0.00000 6 2 H 1S 0.00000 -0.25286 0.01466 0.00000 0.15065 7 2S 0.00000 -0.28060 0.20500 0.00000 0.01805 8 3PX 0.00000 0.00000 0.00000 -0.01434 0.00000 9 3PY 0.00000 -0.00796 -0.00588 0.00000 0.00180 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 3 H 1S 0.00000 -0.21799 0.06854 0.11872 -0.19146 12 2S 0.00000 -0.02044 0.15218 0.26358 0.13918 13 3PX 0.00000 0.01839 -0.01131 -0.01766 0.00032 14 3PY 0.00000 0.01062 -0.00460 -0.01131 0.00019 15 3PZ -0.00909 0.00000 0.00000 0.00000 0.00000 16 4 H 1S 0.00000 -0.25286 -0.00733 0.01270 0.15065 17 2S 0.00000 -0.28060 -0.10250 0.17754 0.01805 18 3PX 0.00000 -0.00689 -0.00366 -0.00800 0.00156 19 3PY 0.00000 0.00398 -0.01223 -0.00366 -0.00090 20 3PZ -0.00286 0.00000 0.00000 0.00000 0.00000 21 5 H 1S 0.00000 -0.21799 -0.13708 0.00000 -0.19146 22 2S 0.00000 -0.02044 -0.30436 0.00000 0.13918 23 3PX 0.00000 0.00000 0.00000 0.00193 0.00000 24 3PY 0.00000 -0.02124 -0.02419 0.00000 -0.00037 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6 H 1S 0.00000 -0.25286 -0.00733 -0.01270 0.15065 27 2S 0.00000 -0.28060 -0.10250 -0.17754 0.01805 28 3PX 0.00000 0.00689 0.00366 -0.00800 -0.00156 29 3PY 0.00000 0.00398 -0.01223 0.00366 -0.00090 30 3PZ 0.00286 0.00000 0.00000 0.00000 0.00000 31 7 B 1S 0.00000 -0.00501 0.01109 0.01921 0.08314 32 2S 0.00000 -0.50167 -0.36775 -0.63696 -0.48443 33 2PX 0.00000 -0.28706 0.46133 -0.02193 0.34451 34 2PY 0.00000 -0.16573 -0.55464 0.46133 0.19890 35 2PZ -0.80961 0.00000 0.00000 0.00000 0.00000 36 3S 0.00000 0.92071 0.33380 0.57816 0.39642 37 3PX 0.00000 0.61945 -0.45518 0.30516 -0.47106 38 3PY 0.00000 0.35764 0.83076 -0.45518 -0.27197 39 3PZ 0.98959 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00000 -0.07718 0.06966 -0.07278 0.03823 41 4YY 0.00000 -0.01092 -0.08838 0.04037 0.04754 42 4ZZ 0.00000 0.00383 -0.01039 -0.01800 -0.07304 43 4XY 0.00000 -0.06626 -0.06533 0.01581 -0.00931 44 4XZ 0.03883 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.01711 0.00000 0.00000 0.00000 0.00000 46 8 B 1S 0.00000 -0.00501 0.01109 -0.01921 0.08314 47 2S 0.00000 -0.50167 -0.36775 0.63696 -0.48443 48 2PX 0.00000 0.28706 -0.46133 -0.02193 -0.34451 49 2PY 0.00000 -0.16573 -0.55464 -0.46133 0.19890 50 2PZ 0.80961 0.00000 0.00000 0.00000 0.00000 51 3S 0.00000 0.92071 0.33380 -0.57816 0.39642 52 3PX 0.00000 -0.61945 0.45518 0.30516 0.47106 53 3PY 0.00000 0.35764 0.83076 0.45518 -0.27197 54 3PZ -0.98959 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00000 -0.07718 0.06966 0.07278 0.03823 56 4YY 0.00000 -0.01092 -0.08838 -0.04037 0.04754 57 4ZZ 0.00000 0.00383 -0.01039 0.01800 -0.07304 58 4XY 0.00000 0.06626 0.06533 0.01581 0.00931 59 4XZ 0.03883 0.00000 0.00000 0.00000 0.00000 60 4YZ -0.01711 0.00000 0.00000 0.00000 0.00000 61 9 B 1S 0.00000 -0.00501 -0.02219 0.00000 0.08314 62 2S 0.00000 -0.50167 0.73550 0.00000 -0.48443 63 2PX 0.00000 0.00000 0.00000 -0.82099 0.00000 64 2PY 0.00000 0.33146 0.24442 0.00000 -0.39781 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00000 0.92071 -0.66760 0.00000 0.39642 67 3PX 0.00000 0.00000 0.00000 1.09356 0.00000 68 3PY 0.00000 -0.71528 0.04236 0.00000 0.54394 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00000 0.02220 -0.00025 0.00000 0.05219 71 4YY 0.00000 -0.11031 0.03768 0.00000 0.03357 72 4ZZ 0.00000 0.00383 0.02078 0.00000 -0.07304 73 4XY 0.00000 0.00000 0.00000 0.12896 0.00000 74 4XZ 0.00919 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 -0.01482 -0.05579 0.00000 -0.03829 77 2S 0.00000 0.06858 0.19350 0.00000 0.27908 78 2PX 0.00000 0.00000 0.00000 -0.00981 0.00000 79 2PY 0.00000 -0.05114 -0.10785 0.00000 -0.31092 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00000 0.01266 -0.36329 0.00000 -0.50657 82 3PX 0.00000 0.00000 0.00000 0.14419 0.00000 83 3PY 0.00000 -0.03936 -0.14065 0.00000 0.32894 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.00000 0.03278 -0.11891 0.00000 -0.02094 86 4YY 0.00000 -0.04471 -0.02842 0.00000 -0.02974 87 4ZZ 0.00000 0.03482 0.09236 0.00000 0.09798 88 4XY 0.00000 0.00000 0.00000 0.01045 0.00000 89 4XZ -0.04783 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 -0.01482 0.02790 -0.04832 -0.03829 92 2S 0.00000 0.06858 -0.09675 0.16758 0.27908 93 2PX 0.00000 -0.04429 0.04245 -0.08334 -0.26927 94 2PY 0.00000 0.02557 -0.03432 0.04245 0.15546 95 2PZ -0.04448 0.00000 0.00000 0.00000 0.00000 96 3S 0.00000 0.01266 0.18164 -0.31462 -0.50657 97 3PX 0.00000 -0.03409 0.12334 -0.06944 0.28487 98 3PY 0.00000 0.01968 0.07298 0.12334 -0.16447 99 3PZ -0.07931 0.00000 0.00000 0.00000 0.00000 100 4XX 0.00000 -0.02534 0.03231 -0.04028 -0.02754 101 4YY 0.00000 0.01341 0.04135 -0.08731 -0.02314 102 4ZZ 0.00000 0.03482 -0.04618 0.07999 0.09798 103 4XY 0.00000 0.03874 0.02715 -0.03657 0.00440 104 4XZ 0.01165 0.00000 0.00000 0.00000 0.00000 105 4YZ -0.03434 0.00000 0.00000 0.00000 0.00000 106 12 N 1S 0.00000 -0.01482 0.02790 0.04832 -0.03829 107 2S 0.00000 0.06858 -0.09675 -0.16758 0.27908 108 2PX 0.00000 0.04429 -0.04245 -0.08334 0.26927 109 2PY 0.00000 0.02557 -0.03432 -0.04245 0.15546 110 2PZ 0.04448 0.00000 0.00000 0.00000 0.00000 111 3S 0.00000 0.01266 0.18164 0.31462 -0.50657 112 3PX 0.00000 0.03409 -0.12334 -0.06944 -0.28487 113 3PY 0.00000 0.01968 0.07298 -0.12334 -0.16447 114 3PZ 0.07931 0.00000 0.00000 0.00000 0.00000 115 4XX 0.00000 -0.02534 0.03231 0.04028 -0.02754 116 4YY 0.00000 0.01341 0.04135 0.08731 -0.02314 117 4ZZ 0.00000 0.03482 -0.04618 -0.07999 0.09798 118 4XY 0.00000 -0.03874 -0.02715 -0.03657 -0.00440 119 4XZ 0.01165 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.03434 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 (A2')--V (E')--V (E')--V (E")--V (E")--V Eigenvalues -- 0.67010 0.76392 0.76392 0.79019 0.79019 1 1 H 1S 0.00000 -0.00862 0.01494 0.00000 0.00000 2 2S 0.00000 0.02896 -0.05016 0.00000 0.00000 3 3PX 0.02411 0.00098 -0.02924 0.00000 0.00000 4 3PY 0.04176 -0.02811 0.00098 0.00000 0.00000 5 3PZ 0.00000 0.00000 0.00000 0.01032 -0.00596 6 2 H 1S 0.00000 -0.09916 0.00000 0.00000 0.00000 7 2S 0.00000 2.52003 0.00000 0.00000 0.00000 8 3PX 0.03211 0.00000 0.00304 0.00000 0.00000 9 3PY 0.00000 0.02321 0.00000 0.00000 0.00000 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.01790 11 3 H 1S 0.00000 -0.00862 -0.01494 0.00000 0.00000 12 2S 0.00000 0.02896 0.05016 0.00000 0.00000 13 3PX 0.02411 -0.00098 -0.02924 0.00000 0.00000 14 3PY -0.04176 -0.02811 -0.00098 0.00000 0.00000 15 3PZ 0.00000 0.00000 0.00000 -0.01032 -0.00596 16 4 H 1S 0.00000 0.04958 -0.08588 0.00000 0.00000 17 2S 0.00000 -1.26001 2.18241 0.00000 0.00000 18 3PX -0.01605 -0.00873 0.01817 0.00000 0.00000 19 3PY -0.02781 0.00808 -0.00873 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.01550 -0.00895 21 5 H 1S 0.00000 0.01725 0.00000 0.00000 0.00000 22 2S 0.00000 -0.05792 0.00000 0.00000 0.00000 23 3PX -0.04822 0.00000 -0.02754 0.00000 0.00000 24 3PY 0.00000 -0.02980 0.00000 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.01191 26 6 H 1S 0.00000 0.04958 0.08588 0.00000 0.00000 27 2S 0.00000 -1.26001 -2.18241 0.00000 0.00000 28 3PX -0.01605 0.00873 0.01817 0.00000 0.00000 29 3PY 0.02781 0.00808 0.00873 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 -0.01550 -0.00895 31 7 B 1S 0.00000 0.01191 0.02064 0.00000 0.00000 32 2S 0.00000 0.51204 0.88688 0.00000 0.00000 33 2PX -0.35720 -0.03534 -0.50726 0.00000 0.00000 34 2PY 0.61868 -0.46646 -0.03534 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.05944 0.03432 36 3S 0.00000 -1.27285 -2.20464 0.00000 0.00000 37 3PX 0.13692 1.50834 3.62703 0.00000 0.00000 38 3PY -0.23716 1.88535 1.50834 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 -0.36849 -0.21275 40 4XX -0.07410 0.04206 0.06280 0.00000 0.00000 41 4YY 0.07410 -0.04593 -0.06949 0.00000 0.00000 42 4ZZ 0.00000 -0.00130 -0.00226 0.00000 0.00000 43 4XY 0.04940 0.07638 0.13900 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 -0.00152 0.01715 45 4YZ 0.00000 0.00000 0.00000 0.01715 -0.02132 46 8 B 1S 0.00000 0.01191 -0.02064 0.00000 0.00000 47 2S 0.00000 0.51204 -0.88688 0.00000 0.00000 48 2PX -0.35720 0.03534 -0.50726 0.00000 0.00000 49 2PY -0.61868 -0.46646 0.03534 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 -0.05944 0.03432 51 3S 0.00000 -1.27285 2.20464 0.00000 0.00000 52 3PX 0.13692 -1.50834 3.62703 0.00000 0.00000 53 3PY 0.23716 1.88535 -1.50834 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.36849 -0.21275 55 4XX 0.07410 0.04206 -0.06280 0.00000 0.00000 56 4YY -0.07410 -0.04593 0.06949 0.00000 0.00000 57 4ZZ 0.00000 -0.00130 0.00226 0.00000 0.00000 58 4XY 0.04940 -0.07638 0.13900 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 -0.00152 -0.01715 60 4YZ 0.00000 0.00000 0.00000 -0.01715 -0.02132 61 9 B 1S 0.00000 -0.02383 0.00000 0.00000 0.00000 62 2S 0.00000 -1.02408 0.00000 0.00000 0.00000 63 2PX 0.71439 0.00000 -0.44606 0.00000 0.00000 64 2PY 0.00000 -0.52766 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 -0.06864 66 3S 0.00000 2.54569 0.00000 0.00000 0.00000 67 3PX -0.27384 0.00000 1.01451 0.00000 0.00000 68 3PY 0.00000 4.49787 0.00000 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.42550 70 4XX 0.00000 0.16243 0.00000 0.00000 0.00000 71 4YY 0.00000 -0.15471 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00261 0.00000 0.00000 0.00000 73 4XY -0.09880 0.00000 0.00670 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 -0.03122 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00839 76 10 N 1S 0.00000 -0.02503 0.00000 0.00000 0.00000 77 2S 0.00000 0.14122 0.00000 0.00000 0.00000 78 2PX -0.33947 0.00000 -0.33384 0.00000 0.00000 79 2PY 0.00000 0.15830 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 -0.82504 81 3S 0.00000 0.86559 0.00000 0.00000 0.00000 82 3PX -0.22717 0.00000 0.73358 0.00000 0.00000 83 3PY 0.00000 -0.90011 0.00000 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 1.07537 85 4XX 0.00000 0.01905 0.00000 0.00000 0.00000 86 4YY 0.00000 0.06061 0.00000 0.00000 0.00000 87 4ZZ 0.00000 -0.02961 0.00000 0.00000 0.00000 88 4XY -0.07972 0.00000 -0.12508 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 -0.01251 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.04035 91 11 N 1S 0.00000 0.01252 -0.02168 0.00000 0.00000 92 2S 0.00000 -0.07061 0.12230 0.00000 0.00000 93 2PX 0.16974 -0.21310 0.03527 0.00000 0.00000 94 2PY 0.29399 -0.21080 -0.21310 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 -0.71450 0.41252 96 3S 0.00000 -0.43279 0.74962 0.00000 0.00000 97 3PX 0.11359 0.70741 -0.49169 0.00000 0.00000 98 3PY 0.19674 0.32516 0.70741 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.93130 -0.53768 100 4XX 0.05979 -0.10636 -0.00341 0.00000 0.00000 101 4YY -0.05979 0.06652 0.07240 0.00000 0.00000 102 4ZZ 0.00000 0.01481 -0.02565 0.00000 0.00000 103 4XY 0.03986 -0.04377 -0.04927 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.02713 -0.02289 105 4YZ 0.00000 0.00000 0.00000 -0.02289 0.00071 106 12 N 1S 0.00000 0.01252 0.02168 0.00000 0.00000 107 2S 0.00000 -0.07061 -0.12230 0.00000 0.00000 108 2PX 0.16974 0.21310 0.03527 0.00000 0.00000 109 2PY -0.29399 -0.21080 0.21310 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.71450 0.41252 111 3S 0.00000 -0.43279 -0.74962 0.00000 0.00000 112 3PX 0.11359 -0.70741 -0.49169 0.00000 0.00000 113 3PY -0.19674 0.32516 -0.70741 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 -0.93130 -0.53768 115 4XX -0.05979 -0.10636 0.00341 0.00000 0.00000 116 4YY 0.05979 0.06652 -0.07240 0.00000 0.00000 117 4ZZ 0.00000 0.01481 0.02565 0.00000 0.00000 118 4XY 0.03986 0.04377 -0.04927 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.02713 0.02289 120 4YZ 0.00000 0.00000 0.00000 0.02289 0.00071 51 52 53 54 55 (E')--V (E')--V (A1')--V (A2")--V (A1')--V Eigenvalues -- 0.83802 0.83802 0.87428 0.88028 0.88499 1 1 H 1S 0.27775 -0.48107 -0.38462 0.00000 0.20870 2 2S -0.72672 1.25872 0.58969 0.00000 -0.84307 3 3PX 0.05379 -0.10771 -0.03901 0.00000 0.08571 4 3PY -0.04559 0.05379 0.02252 0.00000 -0.04948 5 3PZ 0.00000 0.00000 0.00000 0.01187 0.00000 6 2 H 1S 0.30576 0.00000 -0.26859 0.00000 -0.19653 7 2S -1.40431 0.00000 1.68000 0.00000 1.09658 8 3PX 0.00000 -0.02735 0.00000 0.00000 0.00000 9 3PY -0.04763 0.00000 0.04052 0.00000 0.00421 10 3PZ 0.00000 0.00000 0.00000 -0.04353 0.00000 11 3 H 1S 0.27775 0.48107 -0.38462 0.00000 0.20870 12 2S -0.72672 -1.25872 0.58969 0.00000 -0.84307 13 3PX -0.05379 -0.10771 0.03901 0.00000 -0.08571 14 3PY -0.04559 -0.05379 0.02252 0.00000 -0.04948 15 3PZ 0.00000 0.00000 0.00000 0.01187 0.00000 16 4 H 1S -0.15288 0.26480 -0.26859 0.00000 -0.19653 17 2S 0.70216 -1.21617 1.68000 0.00000 1.09658 18 3PX 0.00878 -0.04256 0.03509 0.00000 0.00365 19 3PY -0.03242 0.00878 -0.02026 0.00000 -0.00211 20 3PZ 0.00000 0.00000 0.00000 -0.04353 0.00000 21 5 H 1S -0.55550 0.00000 -0.38462 0.00000 0.20870 22 2S 1.45345 0.00000 0.58969 0.00000 -0.84307 23 3PX 0.00000 -0.01454 0.00000 0.00000 0.00000 24 3PY -0.13876 0.00000 -0.04504 0.00000 0.09896 25 3PZ 0.00000 0.00000 0.00000 0.01187 0.00000 26 6 H 1S -0.15288 -0.26480 -0.26859 0.00000 -0.19653 27 2S 0.70216 1.21617 1.68000 0.00000 1.09658 28 3PX -0.00878 -0.04256 -0.03509 0.00000 -0.00365 29 3PY -0.03242 -0.00878 -0.02026 0.00000 -0.00211 30 3PZ 0.00000 0.00000 0.00000 -0.04353 0.00000 31 7 B 1S -0.02262 -0.03918 0.01522 0.00000 0.02375 32 2S 0.16461 0.28511 0.65291 0.00000 0.50315 33 2PX 0.12053 0.20623 0.23497 0.00000 -0.07345 34 2PY 0.06705 0.12053 0.13566 0.00000 -0.04241 35 2PZ 0.00000 0.00000 0.00000 -0.02510 0.00000 36 3S -0.64845 -1.12315 -1.64266 0.00000 -0.30359 37 3PX -0.29018 -0.95733 -1.23792 0.00000 -0.99044 38 3PY -0.62226 -0.29018 -0.71471 0.00000 -0.57183 39 3PZ 0.00000 0.00000 0.00000 -0.54113 0.00000 40 4XX -0.09867 -0.10902 -0.10542 0.00000 -0.03189 41 4YY 0.01442 -0.03692 0.05780 0.00000 0.03919 42 4ZZ 0.04968 0.08605 0.06524 0.00000 0.01879 43 4XY -0.04163 -0.11336 -0.16322 0.00000 -0.07108 44 4XZ 0.00000 0.00000 0.00000 -0.05456 0.00000 45 4YZ 0.00000 0.00000 0.00000 -0.03150 0.00000 46 8 B 1S -0.02262 0.03918 0.01522 0.00000 0.02375 47 2S 0.16461 -0.28511 0.65291 0.00000 0.50315 48 2PX -0.12053 0.20623 -0.23497 0.00000 0.07345 49 2PY 0.06705 -0.12053 0.13566 0.00000 -0.04241 50 2PZ 0.00000 0.00000 0.00000 -0.02510 0.00000 51 3S -0.64845 1.12315 -1.64266 0.00000 -0.30359 52 3PX 0.29018 -0.95733 1.23792 0.00000 0.99044 53 3PY -0.62226 0.29018 -0.71471 0.00000 -0.57183 54 3PZ 0.00000 0.00000 0.00000 -0.54113 0.00000 55 4XX -0.09867 0.10902 -0.10542 0.00000 -0.03189 56 4YY 0.01442 0.03692 0.05780 0.00000 0.03919 57 4ZZ 0.04968 -0.08605 0.06524 0.00000 0.01879 58 4XY 0.04163 -0.11336 0.16322 0.00000 0.07108 59 4XZ 0.00000 0.00000 0.00000 0.05456 0.00000 60 4YZ 0.00000 0.00000 0.00000 -0.03150 0.00000 61 9 B 1S 0.04525 0.00000 0.01522 0.00000 0.02375 62 2S -0.32922 0.00000 0.65291 0.00000 0.50315 63 2PX 0.00000 -0.00254 0.00000 0.00000 0.00000 64 2PY 0.27582 0.00000 -0.27132 0.00000 0.08481 65 2PZ 0.00000 0.00000 0.00000 -0.02510 0.00000 66 3S 1.29691 0.00000 -1.64266 0.00000 -0.30359 67 3PX 0.00000 -0.45472 0.00000 0.00000 0.00000 68 3PY -1.12486 0.00000 1.42942 0.00000 1.14366 69 3PZ 0.00000 0.00000 0.00000 -0.54113 0.00000 70 4XX -0.03473 0.00000 0.13941 0.00000 0.07473 71 4YY 0.20324 0.00000 -0.18702 0.00000 -0.06743 72 4ZZ -0.09937 0.00000 0.06524 0.00000 0.01879 73 4XY 0.00000 -0.04126 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 0.06300 0.00000 76 10 N 1S -0.03119 0.00000 0.00411 0.00000 0.02593 77 2S 0.19810 0.00000 0.02835 0.00000 -0.09778 78 2PX 0.00000 -0.18534 0.00000 0.00000 0.00000 79 2PY 0.46046 0.00000 0.13628 0.00000 -0.48926 80 2PZ 0.00000 0.00000 0.00000 -0.58040 0.00000 81 3S -0.23981 0.00000 -0.44202 0.00000 -0.31603 82 3PX 0.00000 0.26351 0.00000 0.00000 0.00000 83 3PY -0.85145 0.00000 0.25679 0.00000 1.31586 84 3PZ 0.00000 0.00000 0.00000 0.96249 0.00000 85 4XX 0.11181 0.00000 0.05524 0.00000 0.00351 86 4YY -0.21298 0.00000 -0.12788 0.00000 0.02696 87 4ZZ 0.08198 0.00000 0.04927 0.00000 -0.02699 88 4XY 0.00000 -0.01194 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 -0.00697 0.00000 91 11 N 1S 0.01559 -0.02701 0.00411 0.00000 0.02593 92 2S -0.09905 0.17156 0.02835 0.00000 -0.09778 93 2PX -0.27964 0.29901 0.11802 0.00000 -0.42371 94 2PY -0.02389 -0.27964 -0.06814 0.00000 0.24463 95 2PZ 0.00000 0.00000 0.00000 -0.58040 0.00000 96 3S 0.11991 -0.20768 -0.44202 0.00000 -0.31603 97 3PX 0.48279 -0.57271 0.22239 0.00000 1.13957 98 3PY -0.01523 0.48279 -0.12840 0.00000 -0.65793 99 3PZ 0.00000 0.00000 0.00000 0.96249 0.00000 100 4XX 0.05814 -0.11861 -0.08210 0.00000 0.02109 101 4YY -0.00755 0.03099 0.00946 0.00000 0.00937 102 4ZZ -0.04099 0.07100 0.04927 0.00000 -0.02699 103 4XY -0.08637 0.13765 0.09156 0.00000 -0.01172 104 4XZ 0.00000 0.00000 0.00000 -0.00604 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00349 0.00000 106 12 N 1S 0.01559 0.02701 0.00411 0.00000 0.02593 107 2S -0.09905 -0.17156 0.02835 0.00000 -0.09778 108 2PX 0.27964 0.29901 -0.11802 0.00000 0.42371 109 2PY -0.02389 0.27964 -0.06814 0.00000 0.24463 110 2PZ 0.00000 0.00000 0.00000 -0.58040 0.00000 111 3S 0.11991 0.20768 -0.44202 0.00000 -0.31603 112 3PX -0.48279 -0.57271 -0.22239 0.00000 -1.13957 113 3PY -0.01523 -0.48279 -0.12840 0.00000 -0.65793 114 3PZ 0.00000 0.00000 0.00000 0.96249 0.00000 115 4XX 0.05814 0.11861 -0.08210 0.00000 0.02109 116 4YY -0.00755 -0.03099 0.00946 0.00000 0.00937 117 4ZZ -0.04099 -0.07100 0.04927 0.00000 -0.02699 118 4XY 0.08637 0.13765 -0.09156 0.00000 0.01172 119 4XZ 0.00000 0.00000 0.00000 0.00604 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00349 0.00000 56 57 58 59 60 (E')--V (E')--V (A2')--V (E')--V (E')--V Eigenvalues -- 0.88911 0.88911 1.02090 1.07220 1.07220 1 1 H 1S -0.13389 -0.23191 0.00000 0.04037 -0.06993 2 2S 0.47424 0.82141 0.00000 -0.00070 0.00121 3 3PX -0.03256 -0.05958 -0.02914 0.05894 0.00669 4 3PY 0.02199 0.03256 -0.05047 0.07475 0.05894 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 H 1S 0.58479 0.00000 0.00000 -0.55827 0.00000 7 2S -1.72405 0.00000 0.00000 -0.12496 0.00000 8 3PX 0.00000 -0.00357 -0.00850 0.00000 0.00617 9 3PY -0.05120 0.00000 0.00000 0.03521 0.00000 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 3 H 1S -0.13389 0.23191 0.00000 0.04037 0.06993 12 2S 0.47424 -0.82141 0.00000 -0.00070 -0.00121 13 3PX 0.03256 -0.05958 -0.02914 -0.05894 0.00669 14 3PY 0.02199 -0.03256 0.05047 0.07475 -0.05894 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 H 1S -0.29240 -0.50644 0.00000 0.27914 -0.48348 17 2S 0.86202 1.49307 0.00000 0.06248 -0.10821 18 3PX 0.02372 0.03751 0.00425 -0.01257 0.02795 19 3PY -0.01013 -0.02372 0.00736 0.01343 -0.01257 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5 H 1S 0.26779 0.00000 0.00000 -0.08075 0.00000 22 2S -0.94849 0.00000 0.00000 0.00139 0.00000 23 3PX 0.00000 -0.00319 0.05828 0.00000 0.10878 24 3PY 0.07838 0.00000 0.00000 -0.02734 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6 H 1S -0.29240 0.50644 0.00000 0.27914 0.48348 27 2S 0.86202 -1.49307 0.00000 0.06248 0.10821 28 3PX -0.02372 0.03751 0.00425 0.01257 0.02795 29 3PY -0.01013 0.02372 -0.00736 0.01343 0.01257 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 7 B 1S -0.03461 0.05994 0.00000 -0.03179 -0.05507 32 2S 0.18526 -0.32089 0.00000 -0.37216 -0.64460 33 2PX 0.11544 -0.21288 0.19001 -0.11136 0.10095 34 2PY 0.07958 -0.11544 -0.32910 0.22954 -0.11136 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -1.30698 2.26375 0.00000 -0.69618 -1.20583 37 3PX -0.71567 0.36038 0.81479 -0.42127 -0.22261 38 3PY 0.46601 0.71567 -1.41126 0.26383 -0.42127 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.01889 0.15193 -0.18634 0.05228 0.02268 41 4YY -0.13062 0.04159 0.18634 -0.11303 -0.12792 42 4ZZ 0.06778 -0.11739 0.00000 0.01548 0.02681 43 4XY -0.06371 -0.01276 0.12422 0.08695 0.19584 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 -0.03461 -0.05994 0.00000 -0.03179 0.05507 47 2S 0.18526 0.32089 0.00000 -0.37216 0.64460 48 2PX -0.11544 -0.21288 0.19001 0.11136 0.10095 49 2PY 0.07958 0.11544 0.32910 0.22954 0.11136 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -1.30698 -2.26375 0.00000 -0.69618 1.20583 52 3PX 0.71567 0.36038 0.81479 0.42127 -0.22261 53 3PY 0.46601 -0.71567 1.41126 0.26383 0.42127 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.01889 -0.15193 0.18634 0.05228 -0.02268 56 4YY -0.13062 -0.04159 -0.18634 -0.11303 0.12792 57 4ZZ 0.06778 0.11739 0.00000 0.01548 -0.02681 58 4XY 0.06371 -0.01276 0.12422 -0.08695 0.19584 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 0.00000 0.00000 0.06359 0.00000 62 2S -0.37053 0.00000 0.00000 0.74432 0.00000 63 2PX 0.00000 -0.01293 -0.38002 0.00000 0.29383 64 2PY 0.27953 0.00000 0.00000 0.03665 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 2.61395 0.00000 0.00000 1.39237 0.00000 67 3PX 0.00000 -0.87920 -1.62958 0.00000 0.50706 68 3PY -0.77357 0.00000 0.00000 -0.46583 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.09092 0.00000 0.00000 0.27383 0.00000 71 4YY 0.13253 0.00000 0.00000 -0.15232 0.00000 72 4ZZ -0.13555 0.00000 0.00000 -0.03096 0.00000 73 4XY 0.00000 -0.12310 -0.24845 0.00000 0.04524 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 0.00000 0.00000 0.00005 0.00000 77 2S -0.23357 0.00000 0.00000 -0.34088 0.00000 78 2PX 0.00000 0.46529 -0.38402 0.00000 -0.45930 79 2PY -0.27607 0.00000 0.00000 0.20365 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.28991 0.00000 0.00000 0.30750 0.00000 82 3PX 0.00000 -1.53745 1.97821 0.00000 1.95854 83 3PY 0.59836 0.00000 0.00000 -0.19562 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX -0.05740 0.00000 0.00000 -0.06060 0.00000 86 4YY 0.07043 0.00000 0.00000 -0.07278 0.00000 87 4ZZ -0.06853 0.00000 0.00000 -0.00039 0.00000 88 4XY 0.00000 0.00208 0.08716 0.00000 0.04340 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 -0.00755 -0.01308 0.00000 -0.00003 0.00005 92 2S 0.11678 0.20228 0.00000 0.17044 -0.29521 93 2PX -0.08194 0.32338 0.19201 -0.28706 0.03791 94 2PY -0.41799 0.08194 0.33257 -0.29356 -0.28706 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S -0.14496 -0.25107 0.00000 -0.15375 0.26630 97 3PX 0.40664 -0.83313 -0.98910 0.93278 0.34292 98 3PY 1.30267 -0.40664 -1.71318 1.42000 0.93278 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX -0.02058 -0.03254 -0.06537 0.06306 -0.04412 101 4YY 0.01407 0.02125 0.06537 0.00364 -0.07140 102 4ZZ 0.03427 0.05935 0.00000 0.00020 -0.00034 103 4XY 0.03106 0.05587 -0.04358 0.01575 0.01612 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 -0.00755 0.01308 0.00000 -0.00003 -0.00005 107 2S 0.11678 -0.20228 0.00000 0.17044 0.29521 108 2PX 0.08194 0.32338 0.19201 0.28706 0.03791 109 2PY -0.41799 -0.08194 -0.33257 -0.29356 0.28706 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S -0.14496 0.25107 0.00000 -0.15375 -0.26630 112 3PX -0.40664 -0.83313 -0.98910 -0.93278 0.34292 113 3PY 1.30267 0.40664 1.71318 1.42000 -0.93278 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX -0.02058 0.03254 0.06537 0.06306 0.04412 116 4YY 0.01407 -0.02125 -0.06537 0.00364 0.07140 117 4ZZ 0.03427 -0.05935 0.00000 0.00020 0.00034 118 4XY -0.03106 0.05587 -0.04358 -0.01575 0.01612 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 (A1")--V (A1')--V (A2")--V (E")--V (E")--V Eigenvalues -- 1.09347 1.11083 1.12904 1.20958 1.20958 1 1 H 1S 0.00000 -0.32831 0.00000 0.00000 0.00000 2 2S 0.00000 -0.09529 0.00000 0.00000 0.00000 3 3PX 0.00000 -0.00592 0.00000 0.00000 0.00000 4 3PY 0.00000 0.00342 0.00000 0.00000 0.00000 5 3PZ 0.00000 0.00000 -0.09801 -0.01872 0.03242 6 2 H 1S 0.00000 0.54662 0.00000 0.00000 0.00000 7 2S 0.00000 -0.07450 0.00000 0.00000 0.00000 8 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PY 0.00000 -0.06367 0.00000 0.00000 0.00000 10 3PZ 0.00000 0.00000 -0.07771 -0.16540 0.00000 11 3 H 1S 0.00000 -0.32831 0.00000 0.00000 0.00000 12 2S 0.00000 -0.09529 0.00000 0.00000 0.00000 13 3PX 0.00000 0.00592 0.00000 0.00000 0.00000 14 3PY 0.00000 0.00342 0.00000 0.00000 0.00000 15 3PZ 0.00000 0.00000 -0.09801 -0.01872 -0.03242 16 4 H 1S 0.00000 0.54662 0.00000 0.00000 0.00000 17 2S 0.00000 -0.07450 0.00000 0.00000 0.00000 18 3PX 0.00000 -0.05514 0.00000 0.00000 0.00000 19 3PY 0.00000 0.03183 0.00000 0.00000 0.00000 20 3PZ 0.00000 0.00000 -0.07771 0.08270 -0.14324 21 5 H 1S 0.00000 -0.32831 0.00000 0.00000 0.00000 22 2S 0.00000 -0.09529 0.00000 0.00000 0.00000 23 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PY 0.00000 -0.00684 0.00000 0.00000 0.00000 25 3PZ 0.00000 0.00000 -0.09801 0.03743 0.00000 26 6 H 1S 0.00000 0.54662 0.00000 0.00000 0.00000 27 2S 0.00000 -0.07450 0.00000 0.00000 0.00000 28 3PX 0.00000 0.05514 0.00000 0.00000 0.00000 29 3PY 0.00000 0.03183 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 -0.07771 0.08270 0.14324 31 7 B 1S 0.00000 0.03121 0.00000 0.00000 0.00000 32 2S 0.00000 0.45662 0.00000 0.00000 0.00000 33 2PX 0.00000 -0.50388 0.00000 0.00000 0.00000 34 2PY 0.00000 -0.29091 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 -0.01872 0.09152 0.15852 36 3S 0.00000 0.41396 0.00000 0.00000 0.00000 37 3PX 0.00000 -0.57428 0.00000 0.00000 0.00000 38 3PY 0.00000 -0.33156 0.00000 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.19091 -0.11052 -0.19143 40 4XX 0.00000 0.05600 0.00000 0.00000 0.00000 41 4YY 0.00000 0.07962 0.00000 0.00000 0.00000 42 4ZZ 0.00000 -0.07171 0.00000 0.00000 0.00000 43 4XY 0.00000 -0.02363 0.00000 0.00000 0.00000 44 4XZ -0.21453 0.00000 -0.36798 0.18880 0.53303 45 4YZ 0.37159 0.00000 -0.21245 0.31502 0.18880 46 8 B 1S 0.00000 0.03121 0.00000 0.00000 0.00000 47 2S 0.00000 0.45662 0.00000 0.00000 0.00000 48 2PX 0.00000 0.50388 0.00000 0.00000 0.00000 49 2PY 0.00000 -0.29091 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 -0.01872 0.09152 -0.15852 51 3S 0.00000 0.41396 0.00000 0.00000 0.00000 52 3PX 0.00000 0.57428 0.00000 0.00000 0.00000 53 3PY 0.00000 -0.33156 0.00000 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.19091 -0.11052 0.19143 55 4XX 0.00000 0.05600 0.00000 0.00000 0.00000 56 4YY 0.00000 0.07962 0.00000 0.00000 0.00000 57 4ZZ 0.00000 -0.07171 0.00000 0.00000 0.00000 58 4XY 0.00000 0.02363 0.00000 0.00000 0.00000 59 4XZ -0.21453 0.00000 0.36798 -0.18880 0.53303 60 4YZ -0.37159 0.00000 -0.21245 0.31502 -0.18880 61 9 B 1S 0.00000 0.03121 0.00000 0.00000 0.00000 62 2S 0.00000 0.45662 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 0.58183 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 -0.01872 -0.18305 0.00000 66 3S 0.00000 0.41396 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 3PY 0.00000 0.66312 0.00000 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.19091 0.22104 0.00000 70 4XX 0.00000 0.09144 0.00000 0.00000 0.00000 71 4YY 0.00000 0.04418 0.00000 0.00000 0.00000 72 4ZZ 0.00000 -0.07171 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.42907 0.00000 0.00000 0.00000 0.20602 75 4YZ 0.00000 0.00000 0.42490 0.64204 0.00000 76 10 N 1S 0.00000 0.03118 0.00000 0.00000 0.00000 77 2S 0.00000 0.01795 0.00000 0.00000 0.00000 78 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PY 0.00000 -0.03291 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.07489 0.01229 0.00000 81 3S 0.00000 -0.95972 0.00000 0.00000 0.00000 82 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 83 3PY 0.00000 1.06840 0.00000 0.00000 0.00000 84 3PZ 0.00000 0.00000 -0.31886 0.00876 0.00000 85 4XX 0.00000 0.07821 0.00000 0.00000 0.00000 86 4YY 0.00000 -0.09106 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 0.22657 0.00000 0.00000 0.00000 -0.17543 90 4YZ 0.00000 0.00000 -0.23013 0.13869 0.00000 91 11 N 1S 0.00000 0.03118 0.00000 0.00000 0.00000 92 2S 0.00000 0.01795 0.00000 0.00000 0.00000 93 2PX 0.00000 -0.02850 0.00000 0.00000 0.00000 94 2PY 0.00000 0.01646 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.07489 -0.00614 0.01064 96 3S 0.00000 -0.95972 0.00000 0.00000 0.00000 97 3PX 0.00000 0.92526 0.00000 0.00000 0.00000 98 3PY 0.00000 -0.53420 0.00000 0.00000 0.00000 99 3PZ 0.00000 0.00000 -0.31886 -0.00438 0.00759 100 4XX 0.00000 -0.04874 0.00000 0.00000 0.00000 101 4YY 0.00000 0.03589 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 -0.11328 0.00000 -0.19930 -0.13602 0.06016 105 4YZ -0.19621 0.00000 0.11507 -0.09690 -0.13602 106 12 N 1S 0.00000 0.03118 0.00000 0.00000 0.00000 107 2S 0.00000 0.01795 0.00000 0.00000 0.00000 108 2PX 0.00000 0.02850 0.00000 0.00000 0.00000 109 2PY 0.00000 0.01646 0.00000 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.07489 -0.00614 -0.01064 111 3S 0.00000 -0.95972 0.00000 0.00000 0.00000 112 3PX 0.00000 -0.92526 0.00000 0.00000 0.00000 113 3PY 0.00000 -0.53420 0.00000 0.00000 0.00000 114 3PZ 0.00000 0.00000 -0.31886 -0.00438 -0.00759 115 4XX 0.00000 -0.04874 0.00000 0.00000 0.00000 116 4YY 0.00000 0.03589 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 -0.11328 0.00000 0.19930 0.13602 0.06016 120 4YZ 0.19621 0.00000 0.11507 -0.09690 0.13602 66 67 68 69 70 (E')--V (E')--V (E")--V (E")--V (A1')--V Eigenvalues -- 1.24712 1.24712 1.30855 1.30855 1.31037 1 1 H 1S -0.52766 0.30464 0.00000 0.00000 -0.23800 2 2S -0.41003 0.23673 0.00000 0.00000 -0.38248 3 3PX 0.02164 -0.02995 0.00000 0.00000 0.00895 4 3PY -0.02995 -0.01293 0.00000 0.00000 -0.00517 5 3PZ 0.00000 0.00000 0.10041 -0.17391 0.00000 6 2 H 1S 0.00000 -0.07436 0.00000 0.00000 -0.01677 7 2S 0.00000 0.28988 0.00000 0.00000 -0.14112 8 3PX -0.07958 0.00000 0.00000 0.00000 0.00000 9 3PY 0.00000 0.01222 0.00000 0.00000 0.00184 10 3PZ 0.00000 0.00000 0.01032 0.00000 0.00000 11 3 H 1S 0.52766 0.30464 0.00000 0.00000 -0.23800 12 2S 0.41003 0.23673 0.00000 0.00000 -0.38248 13 3PX 0.02164 0.02995 0.00000 0.00000 -0.00895 14 3PY 0.02995 -0.01293 0.00000 0.00000 -0.00517 15 3PZ 0.00000 0.00000 0.10041 0.17391 0.00000 16 4 H 1S -0.06440 0.03718 0.00000 0.00000 -0.01677 17 2S 0.25105 -0.14494 0.00000 0.00000 -0.14112 18 3PX -0.01073 -0.03975 0.00000 0.00000 0.00159 19 3PY -0.03975 -0.05663 0.00000 0.00000 -0.00092 20 3PZ 0.00000 0.00000 -0.00516 0.00894 0.00000 21 5 H 1S 0.00000 -0.60929 0.00000 0.00000 -0.23800 22 2S 0.00000 -0.47346 0.00000 0.00000 -0.38248 23 3PX -0.03022 0.00000 0.00000 0.00000 0.00000 24 3PY 0.00000 0.03893 0.00000 0.00000 0.01034 25 3PZ 0.00000 0.00000 -0.20081 0.00000 0.00000 26 6 H 1S 0.06440 0.03718 0.00000 0.00000 -0.01677 27 2S -0.25105 -0.14494 0.00000 0.00000 -0.14112 28 3PX -0.01073 0.03975 0.00000 0.00000 -0.00159 29 3PY 0.03975 -0.05663 0.00000 0.00000 -0.00092 30 3PZ 0.00000 0.00000 -0.00516 -0.00894 0.00000 31 7 B 1S 0.02704 0.01561 0.00000 0.00000 -0.01646 32 2S 0.41975 0.24234 0.00000 0.00000 -0.25712 33 2PX -0.21843 0.00560 0.00000 0.00000 0.13537 34 2PY 0.00560 -0.22490 0.00000 0.00000 0.07816 35 2PZ 0.00000 0.00000 0.00552 0.00955 0.00000 36 3S -0.48592 -0.28054 0.00000 0.00000 -1.40999 37 3PX 0.12411 0.77865 0.00000 0.00000 0.66888 38 3PY 0.77865 -0.77499 0.00000 0.00000 0.38618 39 3PZ 0.00000 0.00000 0.07493 0.12979 0.00000 40 4XX 0.06877 -0.03307 0.00000 0.00000 0.05248 41 4YY 0.00761 0.07717 0.00000 0.00000 -0.08799 42 4ZZ -0.09435 -0.05447 0.00000 0.00000 0.06502 43 4XY -0.02287 0.03531 0.00000 0.00000 0.14047 44 4XZ 0.00000 0.00000 -0.30917 0.03522 0.00000 45 4YZ 0.00000 0.00000 0.39221 -0.30917 0.00000 46 8 B 1S -0.02704 0.01561 0.00000 0.00000 -0.01646 47 2S -0.41975 0.24234 0.00000 0.00000 -0.25712 48 2PX -0.21843 -0.00560 0.00000 0.00000 -0.13537 49 2PY -0.00560 -0.22490 0.00000 0.00000 0.07816 50 2PZ 0.00000 0.00000 0.00552 -0.00955 0.00000 51 3S 0.48592 -0.28054 0.00000 0.00000 -1.40999 52 3PX 0.12411 -0.77865 0.00000 0.00000 -0.66888 53 3PY -0.77865 -0.77499 0.00000 0.00000 0.38618 54 3PZ 0.00000 0.00000 0.07493 -0.12979 0.00000 55 4XX -0.06877 -0.03307 0.00000 0.00000 0.05248 56 4YY -0.00761 0.07717 0.00000 0.00000 -0.08799 57 4ZZ 0.09435 -0.05447 0.00000 0.00000 0.06502 58 4XY -0.02287 -0.03531 0.00000 0.00000 -0.14047 59 4XZ 0.00000 0.00000 0.30917 0.03522 0.00000 60 4YZ 0.00000 0.00000 0.39221 0.30917 0.00000 61 9 B 1S 0.00000 -0.03122 0.00000 0.00000 -0.01646 62 2S 0.00000 -0.48469 0.00000 0.00000 -0.25712 63 2PX -0.22814 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 -0.21520 0.00000 0.00000 -0.15631 65 2PZ 0.00000 0.00000 -0.01103 0.00000 0.00000 66 3S 0.00000 0.56109 0.00000 0.00000 -1.40999 67 3PX -1.22455 0.00000 0.00000 0.00000 0.00000 68 3PY 0.00000 0.57367 0.00000 0.00000 -0.77235 69 3PZ 0.00000 0.00000 -0.14987 0.00000 0.00000 70 4XX 0.00000 -0.04625 0.00000 0.00000 -0.15823 71 4YY 0.00000 -0.04195 0.00000 0.00000 0.12272 72 4ZZ 0.00000 0.10895 0.00000 0.00000 0.06502 73 4XY -0.08403 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.57071 0.00000 75 4YZ 0.00000 0.00000 -0.14328 0.00000 0.00000 76 10 N 1S 0.00000 -0.06905 0.00000 0.00000 -0.07084 77 2S 0.00000 -0.96283 0.00000 0.00000 -1.03985 78 2PX -0.03546 0.00000 0.00000 0.00000 0.00000 79 2PY 0.00000 -0.33702 0.00000 0.00000 -0.02302 80 2PZ 0.00000 0.00000 -0.07508 0.00000 0.00000 81 3S 0.00000 3.43028 0.00000 0.00000 3.49557 82 3PX -0.45522 0.00000 0.00000 0.00000 0.00000 83 3PY 0.00000 1.13323 0.00000 0.00000 -0.32619 84 3PZ 0.00000 0.00000 -0.20390 0.00000 0.00000 85 4XX 0.00000 -0.12708 0.00000 0.00000 -0.24127 86 4YY 0.00000 -0.32978 0.00000 0.00000 -0.15116 87 4ZZ 0.00000 -0.02514 0.00000 0.00000 -0.05770 88 4XY -0.07945 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 -0.19262 0.00000 90 4YZ 0.00000 0.00000 -0.33986 0.00000 0.00000 91 11 N 1S -0.05980 0.03452 0.00000 0.00000 -0.07084 92 2S -0.83383 0.48141 0.00000 0.00000 -1.03985 93 2PX -0.26163 0.13058 0.00000 0.00000 -0.01993 94 2PY 0.13058 -0.11085 0.00000 0.00000 0.01151 95 2PZ 0.00000 0.00000 0.03754 -0.06502 0.00000 96 3S 2.97071 -1.71514 0.00000 0.00000 3.49557 97 3PX 0.73612 -0.68782 0.00000 0.00000 -0.28249 98 3PY -0.68782 -0.05811 0.00000 0.00000 0.16309 99 3PZ 0.00000 0.00000 0.10195 -0.17659 0.00000 100 4XX -0.27150 0.08795 0.00000 0.00000 -0.17369 101 4YY -0.12414 0.14048 0.00000 0.00000 -0.21874 102 4ZZ -0.02177 0.01257 0.00000 0.00000 -0.05770 103 4XY 0.06791 -0.08508 0.00000 0.00000 -0.04505 104 4XZ 0.00000 0.00000 0.06376 -0.30305 0.00000 105 4YZ 0.00000 0.00000 -0.22943 0.06376 0.00000 106 12 N 1S 0.05980 0.03452 0.00000 0.00000 -0.07084 107 2S 0.83383 0.48141 0.00000 0.00000 -1.03985 108 2PX -0.26163 -0.13058 0.00000 0.00000 0.01993 109 2PY -0.13058 -0.11085 0.00000 0.00000 0.01151 110 2PZ 0.00000 0.00000 0.03754 0.06502 0.00000 111 3S -2.97071 -1.71514 0.00000 0.00000 3.49557 112 3PX 0.73612 0.68782 0.00000 0.00000 0.28249 113 3PY 0.68782 -0.05811 0.00000 0.00000 0.16309 114 3PZ 0.00000 0.00000 0.10195 0.17659 0.00000 115 4XX 0.27150 0.08795 0.00000 0.00000 -0.17369 116 4YY 0.12414 0.14048 0.00000 0.00000 -0.21874 117 4ZZ 0.02177 0.01257 0.00000 0.00000 -0.05770 118 4XY 0.06791 0.08508 0.00000 0.00000 0.04505 119 4XZ 0.00000 0.00000 -0.06376 -0.30305 0.00000 120 4YZ 0.00000 0.00000 -0.22943 -0.06376 0.00000 71 72 73 74 75 (E')--V (E')--V (A1')--V (A2')--V (E')--V Eigenvalues -- 1.42169 1.42169 1.49853 1.66268 1.74471 1 1 H 1S -0.16499 0.28577 0.09488 0.00000 0.01943 2 2S -0.25186 0.43624 0.21215 0.00000 -0.05684 3 3PX 0.01791 -0.00146 0.00739 -0.01733 0.01046 4 3PY 0.01922 0.01791 -0.00427 -0.03001 0.05205 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 H 1S 0.35613 0.00000 0.21099 0.00000 -0.15208 7 2S 0.71013 0.00000 -0.04284 0.00000 0.17078 8 3PX 0.00000 0.03054 0.00000 -0.20334 0.00000 9 3PY -0.07757 0.00000 -0.01861 0.00000 0.02361 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 3 H 1S -0.16499 -0.28577 0.09488 0.00000 0.01943 12 2S -0.25186 -0.43624 0.21215 0.00000 -0.05684 13 3PX -0.01791 -0.00146 -0.00739 -0.01733 -0.01046 14 3PY 0.01922 -0.01791 -0.00427 0.03001 0.05205 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 H 1S -0.17806 0.30841 0.21099 0.00000 0.07604 17 2S -0.35507 0.61499 -0.04284 0.00000 -0.08539 18 3PX 0.04682 -0.05054 -0.01612 0.10167 0.11013 19 3PY 0.00351 0.04682 0.00930 0.17609 0.21436 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5 H 1S 0.32998 0.00000 0.09488 0.00000 -0.03885 22 2S 0.50372 0.00000 0.21215 0.00000 0.11369 23 3PX 0.00000 0.02956 0.00000 0.03466 0.00000 24 3PY -0.01181 0.00000 0.00853 0.00000 0.03393 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6 H 1S -0.17806 -0.30841 0.21099 0.00000 0.07604 27 2S -0.35507 -0.61499 -0.04284 0.00000 -0.08539 28 3PX -0.04682 -0.05054 0.01612 0.10167 -0.11013 29 3PY 0.00351 -0.04682 0.00930 -0.17609 0.21436 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 7 B 1S 0.00396 0.00686 0.03263 0.00000 0.02473 32 2S 0.08085 0.14004 0.08793 0.00000 0.02094 33 2PX 0.23877 0.17692 -0.01547 0.03514 0.08807 34 2PY -0.09879 0.23877 -0.00893 -0.06086 -0.07447 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.90851 -1.57358 -0.41951 0.00000 -0.50315 37 3PX 1.09293 1.52272 0.10513 0.02763 0.39450 38 3PY 0.26072 1.09293 0.06070 -0.04786 -0.16248 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.14899 0.12622 -0.23511 0.34242 -0.48689 41 4YY 0.09707 -0.21614 -0.25319 -0.34242 0.23518 42 4ZZ 0.00980 0.01697 0.57088 0.00000 0.27945 43 4XY 0.19766 0.08618 0.01808 -0.22828 0.30717 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 0.00396 -0.00686 0.03263 0.00000 0.02473 47 2S 0.08085 -0.14004 0.08793 0.00000 0.02094 48 2PX -0.23877 0.17692 0.01547 0.03514 -0.08807 49 2PY -0.09879 -0.23877 -0.00893 0.06086 -0.07447 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.90851 1.57358 -0.41951 0.00000 -0.50315 52 3PX -1.09293 1.52272 -0.10513 0.02763 -0.39450 53 3PY 0.26072 -1.09293 0.06070 0.04786 -0.16248 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.14899 -0.12622 -0.23511 -0.34242 -0.48689 56 4YY 0.09707 0.21614 -0.25319 0.34242 0.23518 57 4ZZ 0.00980 -0.01697 0.57088 0.00000 0.27945 58 4XY -0.19766 0.08618 -0.01808 -0.22828 -0.30717 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 -0.00792 0.00000 0.03263 0.00000 -0.04945 62 2S -0.16170 0.00000 0.08793 0.00000 -0.04187 63 2PX 0.00000 -0.23665 0.00000 -0.07027 0.00000 64 2PY 0.31477 0.00000 0.01786 0.00000 0.07807 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 1.81701 0.00000 -0.41951 0.00000 1.00629 67 3PX 0.00000 -0.37028 0.00000 -0.05527 0.00000 68 3PY 2.15372 0.00000 -0.12140 0.00000 0.52081 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.22538 0.00000 -0.26223 0.00000 0.35142 71 4YY -0.12154 0.00000 -0.22608 0.00000 0.15198 72 4ZZ -0.01959 0.00000 0.57088 0.00000 -0.55891 73 4XY 0.00000 -0.25618 0.00000 0.45656 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 -0.05306 0.00000 -0.00172 0.00000 -0.03446 77 2S -0.91345 0.00000 0.22246 0.00000 0.39822 78 2PX 0.00000 0.25483 0.00000 -0.46376 0.00000 79 2PY 0.39577 0.00000 -0.08362 0.00000 -0.35843 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 2.94184 0.00000 -0.02553 0.00000 0.64403 82 3PX 0.00000 -0.05827 0.00000 0.59540 0.00000 83 3PY -2.10698 0.00000 -0.23352 0.00000 0.03756 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX -0.30004 0.00000 -0.02748 0.00000 0.01103 86 4YY -0.06756 0.00000 -0.05885 0.00000 -0.02531 87 4ZZ 0.03691 0.00000 0.25510 0.00000 0.19437 88 4XY 0.00000 -0.03603 0.00000 -0.11521 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 0.02653 -0.04595 -0.00172 0.00000 0.01723 92 2S 0.45673 -0.79107 0.22246 0.00000 -0.19911 93 2PX -0.06103 0.36054 -0.07242 0.23188 0.14566 94 2PY 0.29007 -0.06103 0.04181 0.40163 -0.10614 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S -1.47092 2.54771 -0.02553 0.00000 -0.32202 97 3PX 0.88711 -1.59480 -0.20223 -0.29770 0.13452 98 3PY -0.57045 0.88711 0.11676 -0.51563 0.27056 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX 0.03944 -0.12235 -0.05101 0.08641 -0.05109 101 4YY 0.14436 -0.19600 -0.03532 -0.08641 0.05823 102 4ZZ -0.01846 0.03197 0.25510 0.00000 -0.09718 103 4XY 0.04252 -0.10968 0.01568 0.05760 -0.04855 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 0.02653 0.04595 -0.00172 0.00000 0.01723 107 2S 0.45673 0.79107 0.22246 0.00000 -0.19911 108 2PX 0.06103 0.36054 0.07242 0.23188 -0.14566 109 2PY 0.29007 0.06103 0.04181 -0.40163 -0.10614 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S -1.47092 -2.54771 -0.02553 0.00000 -0.32202 112 3PX -0.88711 -1.59480 0.20223 -0.29770 -0.13452 113 3PY -0.57045 -0.88711 0.11676 0.51563 0.27056 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX 0.03944 0.12235 -0.05101 -0.08641 -0.05109 116 4YY 0.14436 0.19600 -0.03532 0.08641 0.05823 117 4ZZ -0.01846 -0.03197 0.25510 0.00000 -0.09718 118 4XY -0.04252 -0.10968 -0.01568 0.05760 0.04855 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 1.80264 1.80264 1.84795 1.84795 1 1 H 1S 0.03365 -0.11254 0.19492 0.00000 0.00000 2 2S -0.09846 0.05450 -0.09440 0.00000 0.00000 3 3PX -0.03997 0.01281 0.00948 0.00000 0.00000 4 3PY -0.01046 0.02427 0.01281 0.00000 0.00000 5 3PZ 0.00000 0.00000 0.00000 0.27925 0.16122 6 2 H 1S 0.00000 -0.38921 0.00000 0.00000 0.00000 7 2S 0.00000 1.39184 0.00000 0.00000 0.00000 8 3PX -0.27794 0.00000 -0.17692 0.00000 0.00000 9 3PY 0.00000 0.07730 0.00000 0.00000 0.00000 10 3PZ 0.00000 0.00000 0.00000 0.00000 -0.18295 11 3 H 1S -0.03365 -0.11254 -0.19492 0.00000 0.00000 12 2S 0.09846 0.05450 0.09440 0.00000 0.00000 13 3PX -0.03997 -0.01281 0.00948 0.00000 0.00000 14 3PY 0.01046 0.02427 -0.01281 0.00000 0.00000 15 3PZ 0.00000 0.00000 0.00000 -0.27925 0.16122 16 4 H 1S 0.13171 0.19461 -0.33707 0.00000 0.00000 17 2S -0.14790 -0.69592 1.20537 0.00000 0.00000 18 3PX -0.08720 -0.11008 0.01374 0.00000 0.00000 19 3PY -0.11013 -0.11336 -0.11008 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.15844 0.09148 21 5 H 1S 0.00000 0.22508 0.00000 0.00000 0.00000 22 2S 0.00000 -0.10900 0.00000 0.00000 0.00000 23 3PX -0.05809 0.00000 0.03167 0.00000 0.00000 24 3PY 0.00000 0.00209 0.00000 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 -0.32245 26 6 H 1S -0.13171 0.19461 0.33707 0.00000 0.00000 27 2S 0.14790 -0.69592 -1.20537 0.00000 0.00000 28 3PX -0.08720 0.11008 0.01374 0.00000 0.00000 29 3PY 0.11013 -0.11336 0.11008 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 -0.15844 0.09148 31 7 B 1S -0.04283 0.04471 0.07745 0.00000 0.00000 32 2S -0.03626 0.31930 0.55304 0.00000 0.00000 33 2PX -0.02723 -0.10971 -0.20567 0.00000 0.00000 34 2PY -0.08807 -0.07898 -0.10971 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.12037 -0.06950 36 3S 0.87148 -0.87217 -1.51065 0.00000 0.00000 37 3PX -0.29304 0.89689 2.01317 0.00000 0.00000 38 3PY -0.39450 0.97753 0.89689 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.25222 -0.14562 40 4XX -0.04803 0.09137 -0.46311 0.00000 0.00000 41 4YY 0.48400 -0.38370 -0.04321 0.00000 0.00000 42 4ZZ -0.48403 0.36122 0.62565 0.00000 0.00000 43 4XY 0.06220 -0.24243 -0.00565 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 -0.13320 0.36437 45 4YZ 0.00000 0.00000 0.00000 -0.36437 -0.28754 46 8 B 1S 0.04283 0.04471 -0.07745 0.00000 0.00000 47 2S 0.03626 0.31930 -0.55304 0.00000 0.00000 48 2PX -0.02723 0.10971 -0.20567 0.00000 0.00000 49 2PY 0.08807 -0.07898 0.10971 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 -0.12037 -0.06950 51 3S -0.87148 -0.87217 1.51065 0.00000 0.00000 52 3PX -0.29304 -0.89689 2.01317 0.00000 0.00000 53 3PY 0.39450 0.97753 -0.89689 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 -0.25222 -0.14562 55 4XX 0.04803 0.09137 0.46311 0.00000 0.00000 56 4YY -0.48400 -0.38370 0.04321 0.00000 0.00000 57 4ZZ 0.48403 0.36122 -0.62565 0.00000 0.00000 58 4XY 0.06220 0.24243 -0.00565 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 -0.13320 -0.36437 60 4YZ 0.00000 0.00000 0.00000 0.36437 -0.28754 61 9 B 1S 0.00000 -0.08943 0.00000 0.00000 0.00000 62 2S 0.00000 -0.63860 0.00000 0.00000 0.00000 63 2PX 0.12532 0.00000 -0.01564 0.00000 0.00000 64 2PY 0.00000 -0.26901 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.13899 66 3S 0.00000 1.74435 0.00000 0.00000 0.00000 67 3PX 0.39025 0.00000 0.45971 0.00000 0.00000 68 3PY 0.00000 2.53099 0.00000 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.29124 70 4XX 0.00000 0.16621 0.00000 0.00000 0.00000 71 4YY 0.00000 0.41844 0.00000 0.00000 0.00000 72 4ZZ 0.00000 -0.72244 0.00000 0.00000 0.00000 73 4XY 0.59423 0.00000 0.41425 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.49791 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.34357 76 10 N 1S 0.00000 -0.00059 0.00000 0.00000 0.00000 77 2S 0.00000 -0.34536 0.00000 0.00000 0.00000 78 2PX 0.02204 0.00000 0.33982 0.00000 0.00000 79 2PY 0.00000 0.12657 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 -0.02552 81 3S 0.00000 0.99658 0.00000 0.00000 0.00000 82 3PX -0.34823 0.00000 0.04733 0.00000 0.00000 83 3PY 0.00000 -0.60751 0.00000 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.57480 85 4XX 0.00000 -0.07305 0.00000 0.00000 0.00000 86 4YY 0.00000 -0.16527 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.13026 0.00000 0.00000 0.00000 88 4XY 0.09115 0.00000 0.06137 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 -0.18585 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 -0.51031 91 11 N 1S 0.02984 0.00029 -0.00051 0.00000 0.00000 92 2S -0.34487 0.17268 -0.29909 0.00000 0.00000 93 2PX 0.27434 0.09234 0.17988 0.00000 0.00000 94 2PY -0.14566 0.28651 0.09234 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.02210 0.01276 96 3S -0.55775 -0.49829 0.86306 0.00000 0.00000 97 3PX -0.11523 0.28355 -0.44380 0.00000 0.00000 98 3PY -0.13452 -0.11638 0.28355 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 -0.49779 -0.28740 100 4XX 0.04823 0.11097 -0.10015 0.00000 0.00000 101 4YY -0.03586 0.00819 -0.10625 0.00000 0.00000 102 4ZZ -0.16833 -0.06513 0.11281 0.00000 0.00000 103 4XY 0.00705 0.00352 0.05527 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.33627 0.30145 105 4YZ 0.00000 0.00000 0.00000 -0.30145 0.01181 106 12 N 1S -0.02984 0.00029 0.00051 0.00000 0.00000 107 2S 0.34487 0.17268 0.29909 0.00000 0.00000 108 2PX 0.27434 -0.09234 0.17988 0.00000 0.00000 109 2PY 0.14566 0.28651 -0.09234 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 -0.02210 0.01276 111 3S 0.55775 -0.49829 -0.86306 0.00000 0.00000 112 3PX -0.11523 -0.28355 -0.44380 0.00000 0.00000 113 3PY 0.13452 -0.11638 -0.28355 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.49779 -0.28740 115 4XX -0.04823 0.11097 0.10015 0.00000 0.00000 116 4YY 0.03586 0.00819 0.10625 0.00000 0.00000 117 4ZZ 0.16833 -0.06513 -0.11281 0.00000 0.00000 118 4XY 0.00705 -0.00352 0.05527 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.33627 -0.30145 120 4YZ 0.00000 0.00000 0.00000 0.30145 0.01181 81 82 83 84 85 (A2")--V (E')--V (E')--V (A1')--V (E")--V Eigenvalues -- 1.91398 1.93277 1.93277 1.98908 2.14871 1 1 H 1S 0.00000 -0.51291 0.29613 -0.44705 0.00000 2 2S 0.00000 -0.30604 0.17669 -0.20916 0.00000 3 3PX 0.00000 -0.02741 0.10773 -0.08043 0.00000 4 3PY 0.00000 0.10773 0.09698 0.04644 0.00000 5 3PZ -0.28551 0.00000 0.00000 0.00000 0.00716 6 2 H 1S 0.00000 0.00000 0.38609 -0.28812 0.00000 7 2S 0.00000 0.00000 -0.97645 0.93526 0.00000 8 3PX 0.00000 -0.14288 0.00000 0.00000 0.00000 9 3PY 0.00000 0.00000 -0.10577 0.10966 0.00000 10 3PZ 0.21254 0.00000 0.00000 0.00000 -0.12345 11 3 H 1S 0.00000 0.51291 0.29613 -0.44705 0.00000 12 2S 0.00000 0.30604 0.17669 -0.20916 0.00000 13 3PX 0.00000 -0.02741 -0.10773 0.08043 0.00000 14 3PY 0.00000 -0.10773 0.09698 0.04644 0.00000 15 3PZ -0.28551 0.00000 0.00000 0.00000 0.00716 16 4 H 1S 0.00000 0.33436 -0.19304 -0.28812 0.00000 17 2S 0.00000 -0.84563 0.48823 0.93526 0.00000 18 3PX 0.00000 -0.11505 -0.01607 0.09497 0.00000 19 3PY 0.00000 -0.01607 -0.13360 -0.05483 0.00000 20 3PZ 0.21254 0.00000 0.00000 0.00000 0.06172 21 5 H 1S 0.00000 0.00000 -0.59225 -0.44705 0.00000 22 2S 0.00000 0.00000 -0.35339 -0.20916 0.00000 23 3PX 0.00000 0.15918 0.00000 0.00000 0.00000 24 3PY 0.00000 0.00000 -0.08961 -0.09288 0.00000 25 3PZ -0.28551 0.00000 0.00000 0.00000 -0.01432 26 6 H 1S 0.00000 -0.33436 -0.19304 -0.28812 0.00000 27 2S 0.00000 0.84563 0.48823 0.93526 0.00000 28 3PX 0.00000 -0.11505 0.01607 -0.09497 0.00000 29 3PY 0.00000 0.01607 -0.13360 -0.05483 0.00000 30 3PZ 0.21254 0.00000 0.00000 0.00000 0.06172 31 7 B 1S 0.00000 0.02262 0.01306 0.02989 0.00000 32 2S 0.00000 0.04156 0.02399 0.88990 0.00000 33 2PX 0.00000 0.12369 -0.11453 -0.27089 0.00000 34 2PY 0.00000 -0.11453 0.25594 -0.15640 0.00000 35 2PZ -0.17261 0.00000 0.00000 0.00000 -0.10492 36 3S 0.00000 0.07752 0.04476 0.11301 0.00000 37 3PX 0.00000 -0.91378 -0.50921 -1.04725 0.00000 38 3PY 0.00000 -0.50921 -0.32580 -0.60463 0.00000 39 3PZ -0.32634 0.00000 0.00000 0.00000 -0.02228 40 4XX 0.00000 0.09479 0.26507 0.16058 0.00000 41 4YY 0.00000 -0.26710 -0.36456 -0.23125 0.00000 42 4ZZ 0.00000 0.18572 0.10723 -0.08899 0.00000 43 4XY 0.00000 0.60478 0.20894 0.39183 0.00000 44 4XZ 0.27909 0.00000 0.00000 0.00000 -0.17056 45 4YZ 0.16114 0.00000 0.00000 0.00000 0.44301 46 8 B 1S 0.00000 -0.02262 0.01306 0.02989 0.00000 47 2S 0.00000 -0.04156 0.02399 0.88990 0.00000 48 2PX 0.00000 0.12369 0.11453 0.27089 0.00000 49 2PY 0.00000 0.11453 0.25594 -0.15640 0.00000 50 2PZ -0.17261 0.00000 0.00000 0.00000 -0.10492 51 3S 0.00000 -0.07752 0.04476 0.11301 0.00000 52 3PX 0.00000 -0.91378 0.50921 1.04725 0.00000 53 3PY 0.00000 0.50921 -0.32580 -0.60463 0.00000 54 3PZ -0.32634 0.00000 0.00000 0.00000 -0.02228 55 4XX 0.00000 -0.09479 0.26507 0.16058 0.00000 56 4YY 0.00000 0.26710 -0.36456 -0.23125 0.00000 57 4ZZ 0.00000 -0.18572 0.10723 -0.08899 0.00000 58 4XY 0.00000 0.60478 -0.20894 -0.39183 0.00000 59 4XZ -0.27909 0.00000 0.00000 0.00000 0.17056 60 4YZ 0.16114 0.00000 0.00000 0.00000 0.44301 61 9 B 1S 0.00000 0.00000 -0.02612 0.02989 0.00000 62 2S 0.00000 0.00000 -0.04799 0.88990 0.00000 63 2PX 0.00000 0.32206 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00000 0.05757 0.31280 0.00000 65 2PZ -0.17261 0.00000 0.00000 0.00000 0.20983 66 3S 0.00000 0.00000 -0.08951 0.11301 0.00000 67 3PX 0.00000 -0.03181 0.00000 0.00000 0.00000 68 3PY 0.00000 0.00000 -1.20777 1.20926 0.00000 69 3PZ -0.32634 0.00000 0.00000 0.00000 0.04456 70 4XX 0.00000 0.00000 0.72771 -0.42716 0.00000 71 4YY 0.00000 0.00000 -0.52874 0.35649 0.00000 72 4ZZ 0.00000 0.00000 -0.21446 -0.08899 0.00000 73 4XY 0.00000 0.24289 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ -0.32227 0.00000 0.00000 0.00000 0.14760 76 10 N 1S 0.00000 0.00000 0.00276 0.01373 0.00000 77 2S 0.00000 0.00000 0.27277 0.46635 0.00000 78 2PX 0.00000 0.35602 0.00000 0.00000 0.00000 79 2PY 0.00000 0.00000 -0.21813 -0.16812 0.00000 80 2PZ -0.07369 0.00000 0.00000 0.00000 -0.04482 81 3S 0.00000 0.00000 -0.60973 -1.46757 0.00000 82 3PX 0.00000 0.12953 0.00000 0.00000 0.00000 83 3PY 0.00000 0.00000 1.54795 1.50356 0.00000 84 3PZ 0.55937 0.00000 0.00000 0.00000 -0.11665 85 4XX 0.00000 0.00000 -0.03574 -0.11644 0.00000 86 4YY 0.00000 0.00000 0.20265 0.15504 0.00000 87 4ZZ 0.00000 0.00000 -0.14302 0.01024 0.00000 88 4XY 0.00000 -0.03083 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ -0.35213 0.00000 0.00000 0.00000 0.12111 91 11 N 1S 0.00000 0.00239 -0.00138 0.01373 0.00000 92 2S 0.00000 0.23622 -0.13638 0.46635 0.00000 93 2PX 0.00000 -0.07459 0.24861 -0.14559 0.00000 94 2PY 0.00000 0.24861 0.21248 0.08406 0.00000 95 2PZ -0.07369 0.00000 0.00000 0.00000 0.02241 96 3S 0.00000 -0.52804 0.30487 -1.46757 0.00000 97 3PX 0.00000 1.19335 -0.61420 1.30212 0.00000 98 3PY 0.00000 -0.61420 0.48413 -0.75178 0.00000 99 3PZ 0.55937 0.00000 0.00000 0.00000 0.05833 100 4XX 0.00000 0.11233 -0.09155 0.08717 0.00000 101 4YY 0.00000 0.03222 0.00809 -0.04857 0.00000 102 4ZZ 0.00000 -0.12385 0.07151 0.01024 0.00000 103 4XY 0.00000 -0.11093 0.04625 -0.13574 0.00000 104 4XZ -0.30495 0.00000 0.00000 0.00000 0.30656 105 4YZ 0.17606 0.00000 0.00000 0.00000 0.65209 106 12 N 1S 0.00000 -0.00239 -0.00138 0.01373 0.00000 107 2S 0.00000 -0.23622 -0.13638 0.46635 0.00000 108 2PX 0.00000 -0.07459 -0.24861 0.14559 0.00000 109 2PY 0.00000 -0.24861 0.21248 0.08406 0.00000 110 2PZ -0.07369 0.00000 0.00000 0.00000 0.02241 111 3S 0.00000 0.52804 0.30487 -1.46757 0.00000 112 3PX 0.00000 1.19335 0.61420 -1.30212 0.00000 113 3PY 0.00000 0.61420 0.48413 -0.75178 0.00000 114 3PZ 0.55937 0.00000 0.00000 0.00000 0.05833 115 4XX 0.00000 -0.11233 -0.09155 0.08717 0.00000 116 4YY 0.00000 -0.03222 0.00809 -0.04857 0.00000 117 4ZZ 0.00000 0.12385 0.07151 0.01024 0.00000 118 4XY 0.00000 -0.11093 -0.04625 0.13574 0.00000 119 4XZ 0.30495 0.00000 0.00000 0.00000 -0.30656 120 4YZ 0.17606 0.00000 0.00000 0.00000 0.65209 86 87 88 89 90 (E")--V (A2')--V (A2")--V (E')--V (E')--V Eigenvalues -- 2.14871 2.29922 2.32516 2.33069 2.33069 1 1 H 1S 0.00000 0.00000 0.00000 0.27021 -0.46802 2 2S 0.00000 0.00000 0.00000 -0.16087 0.27863 3 3PX 0.00000 0.24390 0.00000 -0.04946 -0.29106 4 3PY 0.00000 0.42245 0.00000 -0.34818 -0.04946 5 3PZ -0.01240 0.00000 0.31454 0.00000 0.00000 6 2 H 1S 0.00000 0.00000 0.00000 -0.15805 0.00000 7 2S 0.00000 0.00000 0.00000 0.34218 0.00000 8 3PX 0.00000 0.06986 0.00000 0.00000 0.11020 9 3PY 0.00000 0.00000 0.00000 0.19215 0.00000 10 3PZ 0.00000 0.00000 0.51127 0.00000 0.00000 11 3 H 1S 0.00000 0.00000 0.00000 0.27021 0.46802 12 2S 0.00000 0.00000 0.00000 -0.16087 -0.27863 13 3PX 0.00000 0.24390 0.00000 0.04946 -0.29106 14 3PY 0.00000 -0.42245 0.00000 -0.34818 0.04946 15 3PZ 0.01240 0.00000 0.31454 0.00000 0.00000 16 4 H 1S 0.00000 0.00000 0.00000 0.07903 -0.13688 17 2S 0.00000 0.00000 0.00000 -0.17109 0.29633 18 3PX 0.00000 -0.03493 0.00000 -0.03549 0.17167 19 3PY 0.00000 -0.06050 0.00000 0.13069 -0.03549 20 3PZ -0.10691 0.00000 0.51127 0.00000 0.00000 21 5 H 1S 0.00000 0.00000 0.00000 -0.54042 0.00000 22 2S 0.00000 0.00000 0.00000 0.32174 0.00000 23 3PX 0.00000 -0.48781 0.00000 0.00000 -0.37673 24 3PY 0.00000 0.00000 0.00000 -0.26250 0.00000 25 3PZ 0.00000 0.00000 0.31454 0.00000 0.00000 26 6 H 1S 0.00000 0.00000 0.00000 0.07903 0.13688 27 2S 0.00000 0.00000 0.00000 -0.17109 -0.29633 28 3PX 0.00000 -0.03493 0.00000 0.03549 0.17167 29 3PY 0.00000 0.06050 0.00000 0.13069 0.03549 30 3PZ 0.10691 0.00000 0.51127 0.00000 0.00000 31 7 B 1S 0.00000 0.00000 0.00000 0.02085 0.03611 32 2S 0.00000 0.00000 0.00000 -0.16006 -0.27723 33 2PX 0.00000 0.38253 0.00000 0.07544 0.15437 34 2PY 0.00000 -0.66255 0.00000 0.06725 0.07544 35 2PZ -0.18172 0.00000 -0.03434 0.00000 0.00000 36 3S 0.00000 0.00000 0.00000 -0.43731 -0.75744 37 3PX 0.00000 0.43675 0.00000 0.45473 0.30057 38 3PY 0.00000 -0.75648 0.00000 -0.22450 0.45473 39 3PZ -0.03859 0.00000 0.00209 0.00000 0.00000 40 4XX 0.00000 -0.19222 0.00000 -0.07041 0.01708 41 4YY 0.00000 0.19222 0.00000 0.12368 0.07519 42 4ZZ 0.00000 0.00000 0.00000 0.16422 0.28443 43 4XY 0.00000 0.12815 0.00000 -0.03355 -0.15080 44 4XZ 0.24607 0.00000 -0.23038 0.00000 0.00000 45 4YZ -0.17056 0.00000 -0.13301 0.00000 0.00000 46 8 B 1S 0.00000 0.00000 0.00000 0.02085 -0.03611 47 2S 0.00000 0.00000 0.00000 -0.16006 0.27723 48 2PX 0.00000 0.38253 0.00000 -0.07544 0.15437 49 2PY 0.00000 0.66255 0.00000 0.06725 -0.07544 50 2PZ 0.18172 0.00000 -0.03434 0.00000 0.00000 51 3S 0.00000 0.00000 0.00000 -0.43731 0.75744 52 3PX 0.00000 0.43675 0.00000 -0.45473 0.30057 53 3PY 0.00000 0.75648 0.00000 -0.22450 -0.45473 54 3PZ 0.03859 0.00000 0.00209 0.00000 0.00000 55 4XX 0.00000 0.19222 0.00000 -0.07041 -0.01708 56 4YY 0.00000 -0.19222 0.00000 0.12368 -0.07519 57 4ZZ 0.00000 0.00000 0.00000 0.16422 -0.28443 58 4XY 0.00000 0.12815 0.00000 0.03355 -0.15080 59 4XZ 0.24607 0.00000 0.23038 0.00000 0.00000 60 4YZ 0.17056 0.00000 -0.13301 0.00000 0.00000 61 9 B 1S 0.00000 0.00000 0.00000 -0.04169 0.00000 62 2S 0.00000 0.00000 0.00000 0.32011 0.00000 63 2PX 0.00000 -0.76505 0.00000 0.00000 0.02369 64 2PY 0.00000 0.00000 0.00000 0.19792 0.00000 65 2PZ 0.00000 0.00000 -0.03434 0.00000 0.00000 66 3S 0.00000 0.00000 0.00000 0.87461 0.00000 67 3PX 0.00000 -0.87351 0.00000 0.00000 -0.48704 68 3PY 0.00000 0.00000 0.00000 0.56311 0.00000 69 3PZ 0.00000 0.00000 0.00209 0.00000 0.00000 70 4XX 0.00000 0.00000 0.00000 -0.20065 0.00000 71 4YY 0.00000 0.00000 0.00000 0.09411 0.00000 72 4ZZ 0.00000 0.00000 0.00000 -0.32843 0.00000 73 4XY 0.00000 -0.25630 0.00000 0.00000 -0.09269 74 4XZ 0.54148 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.26602 0.00000 0.00000 76 10 N 1S 0.00000 0.00000 0.00000 -0.02597 0.00000 77 2S 0.00000 0.00000 0.00000 -0.55411 0.00000 78 2PX 0.00000 -0.00979 0.00000 0.00000 -0.00925 79 2PY 0.00000 0.00000 0.00000 -0.06646 0.00000 80 2PZ 0.00000 0.00000 -0.03621 0.00000 0.00000 81 3S 0.00000 0.00000 0.00000 1.59351 0.00000 82 3PX 0.00000 1.61222 0.00000 0.00000 0.32646 83 3PY 0.00000 0.00000 0.00000 -0.14891 0.00000 84 3PZ 0.00000 0.00000 -0.11269 0.00000 0.00000 85 4XX 0.00000 0.00000 0.00000 -0.26595 0.00000 86 4YY 0.00000 0.00000 0.00000 0.58063 0.00000 87 4ZZ 0.00000 0.00000 0.00000 -0.40035 0.00000 88 4XY 0.00000 -0.34403 0.00000 0.00000 -0.00818 89 4XZ 0.82908 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 -0.09014 0.00000 0.00000 91 11 N 1S 0.00000 0.00000 0.00000 0.01299 -0.02249 92 2S 0.00000 0.00000 0.00000 0.27705 -0.47987 93 2PX 0.00000 0.00489 0.00000 0.02477 -0.05215 94 2PY 0.00000 0.00848 0.00000 -0.02355 0.02477 95 2PZ -0.03882 0.00000 -0.03621 0.00000 0.00000 96 3S 0.00000 0.00000 0.00000 -0.79676 1.38002 97 3PX 0.00000 -0.80611 0.00000 0.20584 -0.03007 98 3PY 0.00000 -1.39622 0.00000 0.20762 0.20584 99 3PZ -0.10103 0.00000 -0.11269 0.00000 0.00000 100 4XX 0.00000 0.25802 0.00000 -0.18981 0.31648 101 4YY 0.00000 -0.25802 0.00000 0.03247 -0.04396 102 4ZZ 0.00000 0.00000 0.00000 0.20017 -0.34671 103 4XY 0.00000 0.17201 0.00000 0.20810 -0.36863 104 4XZ 0.29810 0.00000 -0.07806 0.00000 0.00000 105 4YZ 0.30656 0.00000 0.04507 0.00000 0.00000 106 12 N 1S 0.00000 0.00000 0.00000 0.01299 0.02249 107 2S 0.00000 0.00000 0.00000 0.27705 0.47987 108 2PX 0.00000 0.00489 0.00000 -0.02477 -0.05215 109 2PY 0.00000 -0.00848 0.00000 -0.02355 -0.02477 110 2PZ 0.03882 0.00000 -0.03621 0.00000 0.00000 111 3S 0.00000 0.00000 0.00000 -0.79676 -1.38002 112 3PX 0.00000 -0.80611 0.00000 -0.20584 -0.03007 113 3PY 0.00000 1.39622 0.00000 0.20762 -0.20584 114 3PZ 0.10103 0.00000 -0.11269 0.00000 0.00000 115 4XX 0.00000 -0.25802 0.00000 -0.18981 -0.31648 116 4YY 0.00000 0.25802 0.00000 0.03247 0.04396 117 4ZZ 0.00000 0.00000 0.00000 0.20017 0.34671 118 4XY 0.00000 0.17201 0.00000 -0.20810 -0.36863 119 4XZ 0.29810 0.00000 0.07806 0.00000 0.00000 120 4YZ -0.30656 0.00000 0.04507 0.00000 0.00000 91 92 93 94 95 (E")--V (E")--V (A1')--V (E')--V (E')--V Eigenvalues -- 2.34732 2.34732 2.35656 2.37693 2.37693 1 1 H 1S 0.00000 0.00000 -0.28137 -0.10035 0.17381 2 2S 0.00000 0.00000 0.09312 0.17543 -0.30385 3 3PX 0.00000 0.00000 -0.18225 -0.23887 -0.10762 4 3PY 0.00000 0.00000 0.10522 -0.38345 -0.23887 5 3PZ -0.27194 0.15701 0.00000 0.00000 0.00000 6 2 H 1S 0.00000 0.00000 0.10180 -0.00245 0.00000 7 2S 0.00000 0.00000 -0.09665 -0.39637 0.00000 8 3PX 0.00000 0.00000 0.00000 0.00000 -0.03485 9 3PY 0.00000 0.00000 -0.20082 -0.09160 0.00000 10 3PZ 0.00000 0.77697 0.00000 0.00000 0.00000 11 3 H 1S 0.00000 0.00000 -0.28137 -0.10035 -0.17381 12 2S 0.00000 0.00000 0.09312 0.17543 0.30385 13 3PX 0.00000 0.00000 0.18225 0.23887 -0.10762 14 3PY 0.00000 0.00000 0.10522 -0.38345 0.23887 15 3PZ 0.27194 0.15701 0.00000 0.00000 0.00000 16 4 H 1S 0.00000 0.00000 0.10180 0.00122 -0.00212 17 2S 0.00000 0.00000 -0.09665 0.19819 -0.34327 18 3PX 0.00000 0.00000 -0.17392 0.02457 -0.07741 19 3PY 0.00000 0.00000 0.10041 -0.04904 0.02457 20 3PZ 0.67288 -0.38849 0.00000 0.00000 0.00000 21 5 H 1S 0.00000 0.00000 -0.28137 0.20070 0.00000 22 2S 0.00000 0.00000 0.09312 -0.35085 0.00000 23 3PX 0.00000 0.00000 0.00000 0.00000 -0.52136 24 3PY 0.00000 0.00000 -0.21044 0.03029 0.00000 25 3PZ 0.00000 -0.31401 0.00000 0.00000 0.00000 26 6 H 1S 0.00000 0.00000 0.10180 0.00122 0.00212 27 2S 0.00000 0.00000 -0.09665 0.19819 0.34327 28 3PX 0.00000 0.00000 0.17392 -0.02457 -0.07741 29 3PY 0.00000 0.00000 0.10041 -0.04904 -0.02457 30 3PZ -0.67288 -0.38849 0.00000 0.00000 0.00000 31 7 B 1S 0.00000 0.00000 0.02465 -0.01321 -0.02288 32 2S 0.00000 0.00000 -0.43929 -0.42544 -0.73689 33 2PX 0.00000 0.00000 0.32017 -0.29786 0.39489 34 2PY 0.00000 0.00000 0.18485 0.73883 -0.29786 35 2PZ 0.03677 0.02123 0.00000 0.00000 0.00000 36 3S 0.00000 0.00000 -0.57435 -0.58764 -1.01782 37 3PX 0.00000 0.00000 0.11025 -0.51878 0.05038 38 3PY 0.00000 0.00000 0.06365 0.64941 -0.51878 39 3PZ 0.05040 0.02910 0.00000 0.00000 0.00000 40 4XX 0.00000 0.00000 -0.06724 0.34850 -0.13749 41 4YY 0.00000 0.00000 -0.05916 -0.40729 0.03565 42 4ZZ 0.00000 0.00000 0.37571 0.07172 0.12422 43 4XY 0.00000 0.00000 -0.00807 -0.09996 0.32093 44 4XZ 0.31726 0.17373 0.00000 0.00000 0.00000 45 4YZ 0.17373 0.11665 0.00000 0.00000 0.00000 46 8 B 1S 0.00000 0.00000 0.02465 -0.01321 0.02288 47 2S 0.00000 0.00000 -0.43929 -0.42544 0.73689 48 2PX 0.00000 0.00000 -0.32017 0.29786 0.39489 49 2PY 0.00000 0.00000 0.18485 0.73883 0.29786 50 2PZ -0.03677 0.02123 0.00000 0.00000 0.00000 51 3S 0.00000 0.00000 -0.57435 -0.58764 1.01782 52 3PX 0.00000 0.00000 -0.11025 0.51878 0.05038 53 3PY 0.00000 0.00000 0.06365 0.64941 0.51878 54 3PZ -0.05040 0.02910 0.00000 0.00000 0.00000 55 4XX 0.00000 0.00000 -0.06724 0.34850 0.13749 56 4YY 0.00000 0.00000 -0.05916 -0.40729 -0.03565 57 4ZZ 0.00000 0.00000 0.37571 0.07172 -0.12422 58 4XY 0.00000 0.00000 0.00807 0.09996 0.32093 59 4XZ 0.31726 -0.17373 0.00000 0.00000 0.00000 60 4YZ -0.17373 0.11665 0.00000 0.00000 0.00000 61 9 B 1S 0.00000 0.00000 0.02465 0.02642 0.00000 62 2S 0.00000 0.00000 -0.43929 0.85089 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 0.91080 64 2PY 0.00000 0.00000 -0.36970 0.22292 0.00000 65 2PZ 0.00000 -0.04246 0.00000 0.00000 0.00000 66 3S 0.00000 0.00000 -0.57435 1.17528 0.00000 67 3PX 0.00000 0.00000 0.00000 0.00000 0.94893 68 3PY 0.00000 0.00000 -0.12730 -0.24914 0.00000 69 3PZ 0.00000 -0.05820 0.00000 0.00000 0.00000 70 4XX 0.00000 0.00000 -0.05513 0.28676 0.00000 71 4YY 0.00000 0.00000 -0.07127 -0.16916 0.00000 72 4ZZ 0.00000 0.00000 0.37571 -0.14344 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.49407 74 4XZ 0.01635 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.41756 0.00000 0.00000 0.00000 76 10 N 1S 0.00000 0.00000 -0.05542 0.04039 0.00000 77 2S 0.00000 0.00000 -0.22118 0.32072 0.00000 78 2PX 0.00000 0.00000 0.00000 0.00000 0.04384 79 2PY 0.00000 0.00000 -0.18410 0.03724 0.00000 80 2PZ 0.00000 0.04017 0.00000 0.00000 0.00000 81 3S 0.00000 0.00000 1.26985 -1.54616 0.00000 82 3PX 0.00000 0.00000 0.00000 0.00000 2.03872 83 3PY 0.00000 0.00000 -0.16167 0.47681 0.00000 84 3PZ 0.00000 0.07514 0.00000 0.00000 0.00000 85 4XX 0.00000 0.00000 0.06616 -0.23147 0.00000 86 4YY 0.00000 0.00000 0.23056 -0.17523 0.00000 87 4ZZ 0.00000 0.00000 -0.57901 0.45296 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 -0.55155 89 4XZ 0.11703 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.11905 0.00000 0.00000 0.00000 91 11 N 1S 0.00000 0.00000 -0.05542 -0.02019 0.03498 92 2S 0.00000 0.00000 -0.22118 -0.16036 0.27775 93 2PX 0.00000 0.00000 -0.15944 0.00286 0.03889 94 2PY 0.00000 0.00000 0.09205 0.04219 0.00286 95 2PZ 0.03479 -0.02009 0.00000 0.00000 0.00000 96 3S 0.00000 0.00000 1.26985 0.77308 -1.33902 97 3PX 0.00000 0.00000 -0.14001 0.67633 0.86729 98 3PY 0.00000 0.00000 0.08083 1.64825 0.67633 99 3PZ 0.06507 -0.03757 0.00000 0.00000 0.00000 100 4XX 0.00000 0.00000 0.18946 -0.26360 -0.37076 101 4YY 0.00000 0.00000 0.10726 0.46695 0.01855 102 4ZZ 0.00000 0.00000 -0.57901 -0.22648 0.39228 103 4XY 0.00000 0.00000 -0.08220 -0.22477 -0.16224 104 4XZ 0.11854 -0.00087 0.00000 0.00000 0.00000 105 4YZ -0.00087 0.11754 0.00000 0.00000 0.00000 106 12 N 1S 0.00000 0.00000 -0.05542 -0.02019 -0.03498 107 2S 0.00000 0.00000 -0.22118 -0.16036 -0.27775 108 2PX 0.00000 0.00000 0.15944 -0.00286 0.03889 109 2PY 0.00000 0.00000 0.09205 0.04219 -0.00286 110 2PZ -0.03479 -0.02009 0.00000 0.00000 0.00000 111 3S 0.00000 0.00000 1.26985 0.77308 1.33902 112 3PX 0.00000 0.00000 0.14001 -0.67633 0.86729 113 3PY 0.00000 0.00000 0.08083 1.64825 -0.67633 114 3PZ -0.06507 -0.03757 0.00000 0.00000 0.00000 115 4XX 0.00000 0.00000 0.18946 -0.26360 0.37076 116 4YY 0.00000 0.00000 0.10726 0.46695 -0.01855 117 4ZZ 0.00000 0.00000 -0.57901 -0.22648 -0.39228 118 4XY 0.00000 0.00000 0.08220 0.22477 -0.16224 119 4XZ 0.11854 0.00087 0.00000 0.00000 0.00000 120 4YZ 0.00087 0.11754 0.00000 0.00000 0.00000 96 97 98 99 100 (A2')--V (A1")--V (E')--V (E')--V (E")--V Eigenvalues -- 2.44112 2.47244 2.49617 2.49617 2.59835 1 1 H 1S 0.00000 0.00000 -0.15871 -0.27490 0.00000 2 2S 0.00000 0.00000 -0.08622 -0.14935 0.00000 3 3PX -0.12054 0.00000 0.03783 -0.00713 0.00000 4 3PY -0.20877 0.00000 0.05081 -0.03783 0.00000 5 3PZ 0.00000 0.00000 0.00000 0.00000 -0.38169 6 2 H 1S 0.00000 0.00000 -0.07762 0.00000 0.00000 7 2S 0.00000 0.00000 0.35856 0.00000 0.00000 8 3PX 0.52419 0.00000 0.00000 0.56797 0.00000 9 3PY 0.00000 0.00000 0.07512 0.00000 0.00000 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.26540 11 3 H 1S 0.00000 0.00000 -0.15871 0.27490 0.00000 12 2S 0.00000 0.00000 -0.08622 0.14935 0.00000 13 3PX -0.12054 0.00000 -0.03783 -0.00713 0.00000 14 3PY 0.20877 0.00000 0.05081 0.03783 0.00000 15 3PZ 0.00000 0.00000 0.00000 0.00000 -0.38169 16 4 H 1S 0.00000 0.00000 0.03881 0.06722 0.00000 17 2S 0.00000 0.00000 -0.17928 -0.31052 0.00000 18 3PX -0.26209 0.00000 -0.27846 0.08565 0.00000 19 3PY -0.45396 0.00000 -0.40720 0.27846 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 -0.13270 21 5 H 1S 0.00000 0.00000 0.31743 0.00000 0.00000 22 2S 0.00000 0.00000 0.17245 0.00000 0.00000 23 3PX 0.24107 0.00000 0.00000 -0.07265 0.00000 24 3PY 0.00000 0.00000 -0.01472 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.76339 26 6 H 1S 0.00000 0.00000 0.03881 -0.06722 0.00000 27 2S 0.00000 0.00000 -0.17928 0.31052 0.00000 28 3PX -0.26209 0.00000 0.27846 0.08565 0.00000 29 3PY 0.45396 0.00000 -0.40720 -0.27846 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 -0.13270 31 7 B 1S 0.00000 0.00000 -0.00773 0.01339 0.00000 32 2S 0.00000 0.00000 -0.41944 0.72650 0.00000 33 2PX 0.15557 0.00000 0.41729 -0.36524 0.00000 34 2PY -0.26945 0.00000 -0.11660 -0.41729 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 -0.01932 36 3S 0.00000 0.00000 -0.83889 1.45300 0.00000 37 3PX 0.37740 0.00000 0.14653 -0.92537 0.00000 38 3PY -0.65368 0.00000 0.75617 -0.14653 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.02982 40 4XX 0.07700 0.00000 -0.40779 -0.05585 0.00000 41 4YY -0.07700 0.00000 0.21209 0.39481 0.00000 42 4ZZ 0.00000 0.00000 0.14817 -0.25664 0.00000 43 4XY -0.05133 0.00000 0.26019 0.05745 0.00000 44 4XZ 0.00000 0.26165 0.00000 0.00000 0.11070 45 4YZ 0.00000 -0.45319 0.00000 0.00000 0.06699 46 8 B 1S 0.00000 0.00000 -0.00773 -0.01339 0.00000 47 2S 0.00000 0.00000 -0.41944 -0.72650 0.00000 48 2PX 0.15557 0.00000 -0.41729 -0.36524 0.00000 49 2PY 0.26945 0.00000 -0.11660 0.41729 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 -0.01932 51 3S 0.00000 0.00000 -0.83889 -1.45300 0.00000 52 3PX 0.37740 0.00000 -0.14653 -0.92537 0.00000 53 3PY 0.65368 0.00000 0.75617 0.14653 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.02982 55 4XX -0.07700 0.00000 -0.40779 0.05585 0.00000 56 4YY 0.07700 0.00000 0.21209 -0.39481 0.00000 57 4ZZ 0.00000 0.00000 0.14817 0.25664 0.00000 58 4XY -0.05133 0.00000 -0.26019 0.05745 0.00000 59 4XZ 0.00000 0.26165 0.00000 0.00000 -0.11070 60 4YZ 0.00000 0.45319 0.00000 0.00000 0.06699 61 9 B 1S 0.00000 0.00000 0.01546 0.00000 0.00000 62 2S 0.00000 0.00000 0.83889 0.00000 0.00000 63 2PX -0.31113 0.00000 0.00000 0.35752 0.00000 64 2PY 0.00000 0.00000 0.60616 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.03864 66 3S 0.00000 0.00000 1.67778 0.00000 0.00000 67 3PX -0.75480 0.00000 0.00000 -0.67157 0.00000 68 3PY 0.00000 0.00000 1.00997 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 -0.05964 70 4XX 0.00000 0.00000 0.27604 0.00000 0.00000 71 4YY 0.00000 0.00000 0.11536 0.00000 0.00000 72 4ZZ 0.00000 0.00000 -0.29635 0.00000 0.00000 73 4XY 0.10267 0.00000 0.00000 0.50811 0.00000 74 4XZ 0.00000 -0.52330 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.25872 76 10 N 1S 0.00000 0.00000 -0.05398 0.00000 0.00000 77 2S 0.00000 0.00000 -0.06807 0.00000 0.00000 78 2PX -0.14862 0.00000 0.00000 0.05990 0.00000 79 2PY 0.00000 0.00000 -0.03790 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 -0.02790 81 3S 0.00000 0.00000 1.06353 0.00000 0.00000 82 3PX 0.83509 0.00000 0.00000 -1.23442 0.00000 83 3PY 0.00000 0.00000 -1.41181 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 -0.16082 85 4XX 0.00000 0.00000 0.44733 0.00000 0.00000 86 4YY 0.00000 0.00000 -0.07650 0.00000 0.00000 87 4ZZ 0.00000 0.00000 -0.47521 0.00000 0.00000 88 4XY -0.28004 0.00000 0.00000 0.50101 0.00000 89 4XZ 0.00000 0.63513 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 -0.62632 91 11 N 1S 0.00000 0.00000 0.02699 0.04675 0.00000 92 2S 0.00000 0.00000 0.03403 0.05895 0.00000 93 2PX 0.07431 0.00000 -0.00952 0.04340 0.00000 94 2PY 0.12870 0.00000 -0.05440 0.00952 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.01395 96 3S 0.00000 0.00000 -0.53176 -0.92104 0.00000 97 3PX -0.41754 0.00000 1.14585 0.75025 0.00000 98 3PY -0.72321 0.00000 0.57286 -1.14585 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.08041 100 4XX 0.21003 0.00000 -0.35264 0.14072 0.00000 101 4YY -0.21003 0.00000 0.16723 -0.46186 0.00000 102 4ZZ 0.00000 0.00000 0.23761 0.41154 0.00000 103 4XY 0.14002 0.00000 -0.34790 -0.10157 0.00000 104 4XZ 0.00000 -0.31756 0.00000 0.00000 0.31687 105 4YZ 0.00000 -0.55004 0.00000 0.00000 -0.07750 106 12 N 1S 0.00000 0.00000 0.02699 -0.04675 0.00000 107 2S 0.00000 0.00000 0.03403 -0.05895 0.00000 108 2PX 0.07431 0.00000 0.00952 0.04340 0.00000 109 2PY -0.12870 0.00000 -0.05440 -0.00952 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.01395 111 3S 0.00000 0.00000 -0.53176 0.92104 0.00000 112 3PX -0.41754 0.00000 -1.14585 0.75025 0.00000 113 3PY 0.72321 0.00000 0.57286 1.14585 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.08041 115 4XX -0.21003 0.00000 -0.35264 -0.14072 0.00000 116 4YY 0.21003 0.00000 0.16723 0.46186 0.00000 117 4ZZ 0.00000 0.00000 0.23761 -0.41154 0.00000 118 4XY 0.14002 0.00000 0.34790 -0.10157 0.00000 119 4XZ 0.00000 -0.31756 0.00000 0.00000 -0.31687 120 4YZ 0.00000 0.55004 0.00000 0.00000 -0.07750 101 102 103 104 105 (E")--V (E')--V (E')--V (A2")--V (E')--V Eigenvalues -- 2.59835 2.71119 2.71119 2.73525 2.90052 1 1 H 1S 0.00000 0.01567 -0.02715 0.00000 -0.02001 2 2S 0.00000 0.01214 -0.02103 0.00000 -0.06701 3 3PX 0.00000 -0.14551 0.09840 0.00000 0.03063 4 3PY 0.00000 -0.06962 -0.14551 0.00000 -0.33275 5 3PZ 0.66111 0.00000 0.00000 -0.47900 0.00000 6 2 H 1S 0.00000 -0.00204 0.00000 0.00000 0.00000 7 2S 0.00000 0.10879 0.00000 0.00000 0.00000 8 3PX 0.00000 0.00000 0.48417 0.00000 -0.28722 9 3PY 0.00000 -0.10745 0.00000 0.00000 0.00000 10 3PZ 0.00000 0.00000 0.00000 0.24888 0.00000 11 3 H 1S 0.00000 0.01567 0.02715 0.00000 0.02001 12 2S 0.00000 0.01214 0.02103 0.00000 0.06701 13 3PX 0.00000 0.14551 0.09840 0.00000 0.03063 14 3PY 0.00000 -0.06962 0.14551 0.00000 0.33275 15 3PZ -0.66111 0.00000 0.00000 -0.47900 0.00000 16 4 H 1S 0.00000 0.00102 -0.00176 0.00000 -0.03062 17 2S 0.00000 -0.05440 0.09422 0.00000 -0.02093 18 3PX 0.00000 0.25618 0.04046 0.00000 -0.28294 19 3PY 0.00000 0.33626 0.25618 0.00000 -0.00247 20 3PZ 0.22984 0.00000 0.00000 0.24888 0.00000 21 5 H 1S 0.00000 -0.03135 0.00000 0.00000 0.00000 22 2S 0.00000 -0.02428 0.00000 0.00000 0.00000 23 3PX 0.00000 0.00000 -0.15363 0.00000 -0.54571 24 3PY 0.00000 0.18241 0.00000 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 -0.47900 0.00000 26 6 H 1S 0.00000 0.00102 0.00176 0.00000 0.03062 27 2S 0.00000 -0.05440 -0.09422 0.00000 0.02093 28 3PX 0.00000 -0.25618 0.04046 0.00000 -0.28294 29 3PY 0.00000 0.33626 -0.25618 0.00000 0.00247 30 3PZ -0.22984 0.00000 0.00000 0.24888 0.00000 31 7 B 1S 0.00000 0.01454 0.02518 0.00000 0.10794 32 2S 0.00000 -0.36597 -0.63388 0.00000 -0.72253 33 2PX 0.00000 0.37670 0.06347 0.00000 -0.41000 34 2PY 0.00000 -0.37150 0.37670 0.00000 -0.04085 35 2PZ -0.03346 0.00000 0.00000 0.04609 0.00000 36 3S 0.00000 -0.63617 -1.10187 0.00000 -0.62712 37 3PX 0.00000 0.38403 0.47637 0.00000 0.36336 38 3PY 0.00000 0.03293 0.38403 0.00000 0.14466 39 3PZ 0.05165 0.00000 0.00000 -0.05858 0.00000 40 4XX 0.00000 0.11979 -0.03996 0.00000 0.64004 41 4YY 0.00000 -0.23025 -0.15136 0.00000 0.20236 42 4ZZ 0.00000 0.18985 0.32884 0.00000 0.45921 43 4XY 0.00000 0.06432 0.27636 0.00000 -0.08339 44 4XZ 0.19481 0.00000 0.00000 -0.24935 0.00000 45 4YZ 0.11070 0.00000 0.00000 -0.14397 0.00000 46 8 B 1S 0.00000 0.01454 -0.02518 0.00000 -0.10794 47 2S 0.00000 -0.36597 0.63388 0.00000 0.72253 48 2PX 0.00000 -0.37670 0.06347 0.00000 -0.41000 49 2PY 0.00000 -0.37150 -0.37670 0.00000 0.04085 50 2PZ 0.03346 0.00000 0.00000 0.04609 0.00000 51 3S 0.00000 -0.63617 1.10187 0.00000 0.62712 52 3PX 0.00000 -0.38403 0.47637 0.00000 0.36336 53 3PY 0.00000 0.03293 -0.38403 0.00000 -0.14466 54 3PZ -0.05165 0.00000 0.00000 -0.05858 0.00000 55 4XX 0.00000 0.11979 0.03996 0.00000 -0.64004 56 4YY 0.00000 -0.23025 0.15136 0.00000 -0.20236 57 4ZZ 0.00000 0.18985 -0.32884 0.00000 -0.45921 58 4XY 0.00000 -0.06432 0.27636 0.00000 -0.08339 59 4XZ 0.19481 0.00000 0.00000 0.24935 0.00000 60 4YZ -0.11070 0.00000 0.00000 -0.14397 0.00000 61 9 B 1S 0.00000 -0.02908 0.00000 0.00000 0.00000 62 2S 0.00000 0.73195 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00000 -0.58899 0.00000 -0.33925 64 2PY 0.00000 0.28096 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.04609 0.00000 66 3S 0.00000 1.27234 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 -0.18879 0.00000 0.11280 68 3PY 0.00000 0.69809 0.00000 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 -0.05858 0.00000 70 4XX 0.00000 0.38196 0.00000 0.00000 0.00000 71 4YY 0.00000 -0.16103 0.00000 0.00000 0.00000 72 4ZZ 0.00000 -0.37971 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.16497 0.00000 -0.52107 74 4XZ 0.00308 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.28793 0.00000 76 10 N 1S 0.00000 -0.05471 0.00000 0.00000 0.00000 77 2S 0.00000 -0.59309 0.00000 0.00000 0.00000 78 2PX 0.00000 0.00000 0.18968 0.00000 -0.19727 79 2PY 0.00000 0.16353 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 -0.01517 0.00000 81 3S 0.00000 2.22509 0.00000 0.00000 0.00000 82 3PX 0.00000 0.00000 0.53374 0.00000 0.12286 83 3PY 0.00000 -0.64887 0.00000 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.08824 0.00000 85 4XX 0.00000 0.71365 0.00000 0.00000 0.00000 86 4YY 0.00000 -0.21528 0.00000 0.00000 0.00000 87 4ZZ 0.00000 -0.54526 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 -0.16353 0.00000 0.78890 89 4XZ 0.10545 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.49895 0.00000 91 11 N 1S 0.00000 0.02735 -0.04738 0.00000 -0.02709 92 2S 0.00000 0.29654 -0.51363 0.00000 0.16374 93 2PX 0.00000 0.01132 0.17007 0.00000 -0.02131 94 2PY 0.00000 0.18314 0.01132 0.00000 -0.10159 95 2PZ -0.02416 0.00000 0.00000 -0.01517 0.00000 96 3S 0.00000 -1.11254 1.92698 0.00000 0.44802 97 3PX 0.00000 0.51209 -0.35322 0.00000 -0.13725 98 3PY 0.00000 0.23809 0.51209 0.00000 0.15017 99 3PZ -0.13928 0.00000 0.00000 0.08824 0.00000 100 4XX 0.00000 -0.11469 -0.04664 0.00000 0.30998 101 4YY 0.00000 -0.13449 0.47824 0.00000 -0.24517 102 4ZZ 0.00000 0.27263 -0.47221 0.00000 -0.11744 103 4XY 0.00000 -0.30304 0.36135 0.00000 0.23375 104 4XZ -0.44338 0.00000 0.00000 0.43210 0.00000 105 4YZ 0.31687 0.00000 0.00000 -0.24947 0.00000 106 12 N 1S 0.00000 0.02735 0.04738 0.00000 0.02709 107 2S 0.00000 0.29654 0.51363 0.00000 -0.16374 108 2PX 0.00000 -0.01132 0.17007 0.00000 -0.02131 109 2PY 0.00000 0.18314 -0.01132 0.00000 0.10159 110 2PZ 0.02416 0.00000 0.00000 -0.01517 0.00000 111 3S 0.00000 -1.11254 -1.92698 0.00000 -0.44802 112 3PX 0.00000 -0.51209 -0.35322 0.00000 -0.13725 113 3PY 0.00000 0.23809 -0.51209 0.00000 -0.15017 114 3PZ 0.13928 0.00000 0.00000 0.08824 0.00000 115 4XX 0.00000 -0.11469 0.04664 0.00000 -0.30998 116 4YY 0.00000 -0.13449 -0.47824 0.00000 0.24517 117 4ZZ 0.00000 0.27263 0.47221 0.00000 0.11744 118 4XY 0.00000 0.30304 0.36135 0.00000 0.23375 119 4XZ -0.44338 0.00000 0.00000 -0.43210 0.00000 120 4YZ -0.31687 0.00000 0.00000 -0.24947 0.00000 106 107 108 109 110 (E')--V (A1')--V (A2')--V (E')--V (E')--V Eigenvalues -- 2.90052 2.90130 3.11325 3.14820 3.14820 1 1 H 1S 0.01155 -0.08281 0.00000 0.21367 -0.37009 2 2S 0.03869 -0.24087 0.00000 0.22647 -0.39225 3 3PX -0.33275 0.22008 0.18651 -0.33374 0.46406 4 3PY -0.35359 -0.12707 0.32304 0.07870 -0.33374 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 H 1S -0.03535 0.03579 0.00000 0.45667 0.00000 7 2S -0.02417 0.20149 0.00000 0.49954 0.00000 8 3PX 0.00000 0.00000 0.28844 0.00000 -0.02006 9 3PY -0.28151 0.32286 0.00000 0.90380 0.00000 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 3 H 1S 0.01155 -0.08281 0.00000 0.21367 0.37009 12 2S 0.03869 -0.24087 0.00000 0.22647 0.39225 13 3PX 0.33275 -0.22008 0.18651 0.33374 0.46406 14 3PY -0.35359 -0.12707 -0.32304 0.07870 0.33374 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 H 1S 0.01768 0.03579 0.00000 -0.22833 0.39549 17 2S 0.01209 0.20149 0.00000 -0.24977 0.43261 18 3PX -0.00247 0.27960 -0.14422 -0.40004 0.67284 19 3PY -0.28580 -0.16143 -0.24980 0.21091 -0.40004 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5 H 1S -0.02311 -0.08281 0.00000 -0.42735 0.00000 22 2S -0.07738 -0.24087 0.00000 -0.45293 0.00000 23 3PX 0.00000 0.00000 -0.37301 0.00000 -0.11399 24 3PY 0.22275 0.25413 0.00000 0.65675 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6 H 1S 0.01768 0.03579 0.00000 -0.22833 -0.39549 27 2S 0.01209 0.20149 0.00000 -0.24977 -0.43261 28 3PX 0.00247 -0.27960 -0.14422 0.40004 0.67284 29 3PY -0.28580 -0.16143 0.24980 0.21091 0.40004 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 7 B 1S 0.06232 0.05981 0.00000 -0.00170 -0.00294 32 2S -0.41715 -1.01612 0.00000 0.13199 0.22862 33 2PX -0.04085 0.04910 -0.18508 0.16188 0.32572 34 2PY -0.36283 0.02835 0.32057 0.13880 0.16188 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.36207 -0.64850 0.00000 0.13494 0.23372 37 3PX 0.14466 0.14704 -0.03778 0.09964 0.20385 38 3PY 0.19632 0.08490 0.06543 0.08879 0.09964 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.08174 0.12745 0.48518 0.26674 0.41409 41 4YY 0.56809 -0.12892 -0.48518 -0.01850 0.01588 42 4ZZ 0.26513 0.51244 0.00000 -0.07020 -0.12160 43 4XY 0.25270 0.25638 -0.32345 0.22990 0.43016 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 0.06232 0.05981 0.00000 -0.00170 0.00294 47 2S -0.41715 -1.01612 0.00000 0.13199 -0.22862 48 2PX 0.04085 -0.04910 -0.18508 -0.16188 0.32572 49 2PY -0.36283 0.02835 -0.32057 0.13880 -0.16188 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.36207 -0.64850 0.00000 0.13494 -0.23372 52 3PX -0.14466 -0.14704 -0.03778 -0.09964 0.20385 53 3PY 0.19632 0.08490 -0.06543 0.08879 -0.09964 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.08174 0.12745 -0.48518 0.26674 -0.41409 56 4YY 0.56809 -0.12892 0.48518 -0.01850 -0.01588 57 4ZZ 0.26513 0.51244 0.00000 -0.07020 0.12160 58 4XY -0.25270 -0.25638 -0.32345 -0.22990 0.43016 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 -0.12464 0.05981 0.00000 0.00340 0.00000 62 2S 0.83431 -1.01612 0.00000 -0.26398 0.00000 63 2PX 0.00000 0.00000 0.37016 0.00000 0.04534 64 2PY -0.43358 -0.05670 0.00000 0.41918 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.72413 -0.64850 0.00000 -0.26988 0.00000 67 3PX 0.00000 0.00000 0.07556 0.00000 0.03126 68 3PY 0.44688 -0.16979 0.00000 0.26138 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.43223 -0.25711 0.00000 0.23924 0.00000 71 4YY -0.54049 0.25564 0.00000 -0.73572 0.00000 72 4ZZ -0.53025 0.51244 0.00000 0.14041 0.00000 73 4XY 0.00000 0.00000 0.64691 0.00000 0.03195 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 -0.03129 -0.07300 0.00000 -0.04295 0.00000 77 2S 0.18908 -0.07015 0.00000 0.33344 0.00000 78 2PX 0.00000 0.00000 -0.29604 0.00000 0.07811 79 2PY 0.03734 0.05421 0.00000 0.31942 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.51733 1.55986 0.00000 0.30899 0.00000 82 3PX 0.00000 0.00000 -0.15061 0.00000 -0.03788 83 3PY -0.22395 -0.14434 0.00000 0.54074 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.07960 0.47159 0.00000 -0.21960 0.00000 86 4YY -0.00476 -0.24277 0.00000 0.21485 0.00000 87 4ZZ -0.13561 -0.47107 0.00000 -0.16474 0.00000 88 4XY 0.00000 0.00000 0.70057 0.00000 0.15055 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 0.01564 -0.07300 0.00000 0.02147 -0.03719 92 2S -0.09454 -0.07015 0.00000 -0.16672 0.28877 93 2PX -0.10159 0.04695 0.14802 -0.10449 0.25909 94 2PY -0.13861 -0.02710 0.25638 0.13844 -0.10449 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S -0.25867 1.55986 0.00000 -0.15450 0.26760 97 3PX 0.15017 -0.12500 0.07531 -0.25055 0.39609 98 3PY 0.03615 0.07217 0.13044 0.10677 -0.25055 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX 0.50424 -0.06418 -0.52542 0.04467 0.14846 101 4YY -0.54166 0.29300 0.52542 -0.04229 -0.15257 102 4ZZ 0.06780 -0.47107 0.00000 0.08237 -0.14267 103 4XY 0.32051 0.35718 -0.35028 0.17380 -0.15048 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 0.01564 -0.07300 0.00000 0.02147 0.03719 107 2S -0.09454 -0.07015 0.00000 -0.16672 -0.28877 108 2PX 0.10159 -0.04695 0.14802 0.10449 0.25909 109 2PY -0.13861 -0.02710 -0.25638 0.13844 0.10449 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S -0.25867 1.55986 0.00000 -0.15450 -0.26760 112 3PX -0.15017 0.12500 0.07531 0.25055 0.39609 113 3PY 0.03615 0.07217 -0.13044 0.10677 0.25055 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX 0.50424 -0.06418 0.52542 0.04467 -0.14846 116 4YY -0.54166 0.29300 -0.52542 -0.04229 0.15257 117 4ZZ 0.06780 -0.47107 0.00000 0.08237 0.14267 118 4XY -0.32051 -0.35718 -0.35028 -0.17380 -0.15048 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 (A1')--V (E')--V (E')--V (A1')--V (E')--V Eigenvalues -- 3.15236 3.44217 3.44217 3.56572 3.62912 1 1 H 1S -0.36252 0.69431 0.40086 -0.34145 -0.11573 2 2S -0.40259 0.38583 0.22276 -0.12138 -0.08996 3 3PX 0.48559 -0.69049 -0.22892 0.22909 0.22315 4 3PY -0.28035 0.22892 0.42616 -0.13227 0.07369 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 H 1S -0.27677 0.00000 -0.24477 0.08303 0.38106 7 2S -0.15469 0.00000 -0.34500 0.46150 0.01106 8 3PX 0.00000 -0.03899 0.00000 0.00000 0.00000 9 3PY -0.53148 0.00000 -0.42308 0.15757 0.39406 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 3 H 1S -0.36252 -0.69431 0.40086 -0.34145 -0.11573 12 2S -0.40259 -0.38583 0.22276 -0.12138 -0.08996 13 3PX -0.48559 -0.69049 0.22892 -0.22909 -0.22315 14 3PY -0.28035 -0.22892 0.42616 -0.13227 0.07369 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 H 1S -0.27677 0.21198 0.12239 0.08303 -0.19053 17 2S -0.15469 0.29878 0.17250 0.46150 -0.00553 18 3PX -0.46028 0.30757 0.20008 0.13646 -0.15645 19 3PY 0.26574 -0.20008 -0.07653 -0.07879 0.12309 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5 H 1S -0.36252 0.00000 -0.80172 -0.34145 0.23146 22 2S -0.40259 0.00000 -0.44552 -0.12138 0.17993 23 3PX 0.00000 -0.29399 0.00000 0.00000 0.00000 24 3PY 0.56071 0.00000 0.82266 0.26453 -0.31282 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6 H 1S -0.27677 -0.21198 0.12239 0.08303 -0.19053 27 2S -0.15469 -0.29878 0.17250 0.46150 -0.00553 28 3PX 0.46028 0.30757 -0.20008 -0.13646 0.15645 29 3PY 0.26574 0.20008 -0.07653 -0.07879 0.12309 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 7 B 1S -0.01556 -0.13194 0.07618 0.22258 0.17796 32 2S 0.26884 0.94989 -0.54842 -1.46774 -1.37854 33 2PX 0.19819 0.13687 -0.24190 -0.32915 0.00996 34 2PY 0.11443 0.24190 0.14245 -0.19004 0.01520 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.16646 -0.06234 0.03599 -0.10773 0.32468 37 3PX -0.04014 0.32471 -0.04564 -0.50552 -0.08927 38 3PY -0.02317 0.04564 -0.27201 -0.29186 -0.08620 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.24694 -0.14715 0.27403 0.87580 0.97644 41 4YY -0.07775 -0.73488 0.23522 1.30736 0.81058 42 4ZZ -0.12358 -0.56330 0.32522 0.81110 0.65851 43 4XY 0.32469 0.36941 -0.33933 -0.43156 0.02242 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 0.13194 0.07618 0.22258 0.17796 47 2S 0.26884 -0.94989 -0.54842 -1.46774 -1.37854 48 2PX -0.19819 0.13687 0.24190 0.32915 -0.00996 49 2PY 0.11443 -0.24190 0.14245 -0.19004 0.01520 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.16646 0.06234 0.03599 -0.10773 0.32468 52 3PX 0.04014 0.32471 0.04564 0.50552 0.08927 53 3PY -0.02317 -0.04564 -0.27201 -0.29186 -0.08620 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.24694 0.14715 0.27403 0.87580 0.97644 56 4YY -0.07775 0.73488 0.23522 1.30736 0.81058 57 4ZZ -0.12358 0.56330 0.32522 0.81110 0.65851 58 4XY -0.32469 0.36941 0.33933 0.43156 -0.02242 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 0.00000 -0.15236 0.22258 -0.35592 62 2S 0.26884 0.00000 1.09684 -1.46774 2.75707 63 2PX 0.00000 -0.28211 0.00000 0.00000 0.00000 64 2PY -0.22885 0.00000 -0.27653 0.38007 0.03245 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.16646 0.00000 -0.07198 -0.10773 -0.64936 67 3PX 0.00000 0.24565 0.00000 0.00000 0.00000 68 3PY 0.04635 0.00000 -0.35106 0.58372 -0.24082 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.24010 0.00000 -0.99883 1.52314 -1.67047 71 4YY 0.40929 0.00000 -0.01966 0.66001 -1.90357 72 4ZZ -0.12358 0.00000 -0.65044 0.81110 -1.31702 73 4XY 0.00000 -0.21832 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 -0.06397 0.00000 -0.06566 -0.01435 0.12753 77 2S 0.34738 0.00000 0.19010 0.22098 -0.15469 78 2PX 0.00000 0.07810 0.00000 0.00000 0.00000 79 2PY 0.26085 0.00000 0.47021 0.23119 -0.12794 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.40869 0.00000 0.62386 -0.65338 -1.39893 82 3PX 0.00000 0.34092 0.00000 0.00000 0.00000 83 3PY 0.46308 0.00000 0.79129 0.64820 0.24492 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX -0.19344 0.00000 -0.73170 -0.79808 0.27163 86 4YY 0.09442 0.00000 0.66695 0.37281 -0.02100 87 4ZZ -0.25957 0.00000 -0.33851 -0.02546 0.55856 88 4XY 0.00000 0.29172 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 -0.06397 0.05686 0.03283 -0.01435 -0.06376 92 2S 0.34738 -0.16463 -0.09505 0.22098 0.07735 93 2PX 0.22591 -0.33313 -0.23743 0.20022 -0.00807 94 2PY -0.13043 0.23743 0.05898 -0.11560 -0.14192 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.40869 -0.54028 -0.31193 -0.65338 0.69947 97 3PX 0.40104 -0.50824 -0.49026 0.56136 -0.41278 98 3PY -0.23154 0.49026 -0.05787 -0.32410 -0.47003 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX 0.02245 -0.16538 -0.34812 0.08009 0.03851 101 4YY -0.12147 0.22146 0.38050 -0.50536 -0.16383 102 4ZZ -0.25957 0.29316 0.16926 -0.02546 -0.27928 103 4XY -0.14393 0.67856 0.22334 -0.58545 -0.03010 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 -0.05686 0.03283 -0.01435 -0.06376 107 2S 0.34738 0.16463 -0.09505 0.22098 0.07735 108 2PX -0.22591 -0.33313 0.23743 -0.20022 0.00807 109 2PY -0.13043 -0.23743 0.05898 -0.11560 -0.14192 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S 0.40869 0.54028 -0.31193 -0.65338 0.69947 112 3PX -0.40104 -0.50824 0.49026 -0.56136 0.41278 113 3PY -0.23154 -0.49026 -0.05787 -0.32410 -0.47003 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX 0.02245 0.16538 -0.34812 0.08009 0.03851 116 4YY -0.12147 -0.22146 0.38050 -0.50536 -0.16383 117 4ZZ -0.25957 -0.29316 0.16926 -0.02546 -0.27928 118 4XY 0.14393 0.67856 -0.22334 0.58545 0.03010 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 (A1')--V (E')--V (E')--V (A1')--V Eigenvalues -- 3.62912 4.02028 4.16618 4.16618 4.31303 1 1 H 1S -0.20045 -0.20243 0.44375 -0.25620 0.59189 2 2S -0.15582 -0.15138 0.02814 -0.01624 -0.05672 3 3PX 0.18398 0.21909 -0.41125 0.25670 -0.47222 4 3PY -0.22315 -0.12649 0.25670 -0.11483 0.27264 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 H 1S 0.00000 0.43371 0.00000 0.02583 -0.10153 7 2S 0.00000 -0.17196 0.00000 0.41424 -0.14978 8 3PX -0.03276 0.00000 0.13691 0.00000 0.00000 9 3PY 0.00000 0.45364 0.00000 0.07536 -0.14887 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 3 H 1S 0.20045 -0.20243 -0.44375 -0.25620 0.59189 12 2S 0.15582 -0.15138 -0.02814 -0.01624 -0.05672 13 3PX 0.18398 -0.21909 -0.41125 -0.25670 0.47222 14 3PY 0.22315 -0.12649 -0.25670 -0.11483 0.27264 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 H 1S -0.33001 0.43371 0.02237 -0.01292 -0.10153 17 2S -0.00958 -0.17196 0.35874 -0.20712 -0.14978 18 3PX -0.30373 0.39287 0.09075 0.02665 -0.12892 19 3PY 0.15645 -0.22682 0.02665 0.12152 0.07443 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5 H 1S 0.00000 -0.20243 0.00000 0.51240 0.59189 22 2S 0.00000 -0.15138 0.00000 0.03249 -0.05672 23 3PX -0.20253 0.00000 0.03338 0.00000 0.00000 24 3PY 0.00000 0.25298 0.00000 -0.55946 -0.54527 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6 H 1S 0.33001 0.43371 -0.02237 -0.01292 -0.10153 27 2S 0.00958 -0.17196 -0.35874 -0.20712 -0.14978 28 3PX -0.30373 -0.39287 0.09075 -0.02665 0.12892 29 3PY -0.15645 -0.22682 -0.02665 0.12152 0.07443 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 7 B 1S -0.30824 -0.19177 0.05743 0.03316 0.02315 32 2S 2.38769 1.28644 -0.41646 -0.24044 -0.59768 33 2PX -0.02670 -0.09940 -0.03291 -0.09690 -0.08161 34 2PY -0.00996 -0.05739 -0.09690 0.07898 -0.04712 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.56236 -0.57830 -0.78215 -0.45157 -0.54304 37 3PX 0.18928 0.49495 0.55126 0.70231 0.33239 38 3PY 0.08927 0.28576 0.70231 -0.25969 0.19191 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -1.56702 -1.19001 0.25136 0.42327 0.53094 41 4YY -1.52819 -0.68598 0.55870 0.04442 0.47258 42 4ZZ -1.14057 -0.63586 0.23512 0.13575 0.14152 43 4XY -0.12164 -0.50404 0.01383 -0.17744 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 0.30824 -0.19177 -0.05743 0.03316 0.02315 47 2S -2.38769 1.28644 0.41646 -0.24044 -0.59768 48 2PX -0.02670 0.09940 -0.03291 0.09690 0.08161 49 2PY 0.00996 -0.05739 0.09690 0.07898 -0.04712 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.56236 -0.57830 0.78215 -0.45157 -0.54304 52 3PX 0.18928 -0.49495 0.55126 -0.70231 -0.33239 53 3PY -0.08927 0.28576 -0.70231 -0.25969 0.19191 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 1.56702 -1.19001 -0.25136 0.42327 0.53094 56 4YY 1.52819 -0.68598 -0.55870 0.04442 0.47258 57 4ZZ 1.14057 -0.63586 -0.23512 0.13575 0.14152 58 4XY -0.12164 0.50404 0.01383 0.17744 -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 0.00000 -0.19177 0.00000 -0.06631 0.02315 62 2S 0.00000 1.28644 0.00000 0.48088 -0.59768 63 2PX -0.00945 0.00000 0.13493 0.00000 0.00000 64 2PY 0.00000 0.11478 0.00000 -0.08886 0.09424 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00000 -0.57830 0.00000 0.90315 -0.54304 67 3PX 0.03466 0.00000 -0.66517 0.00000 0.00000 68 3PY 0.00000 -0.57151 0.00000 0.95674 -0.38381 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00000 -0.43396 0.00000 -0.54443 0.44340 71 4YY 0.00000 -1.44203 0.00000 -0.39095 0.56011 72 4ZZ 0.00000 -0.63586 0.00000 -0.27149 0.14152 73 4XY -0.08281 0.00000 0.32117 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 -0.16789 0.00000 -0.41383 -0.23298 77 2S 0.00000 0.10046 0.00000 0.49193 0.45175 78 2PX 0.14657 0.00000 0.03204 0.00000 0.00000 79 2PY 0.00000 0.10649 0.00000 -0.09622 -0.18473 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00000 2.07733 0.00000 3.47487 1.60311 82 3PX 0.70835 0.00000 -0.27478 0.00000 0.00000 83 3PY 0.00000 -0.50651 0.00000 -0.62959 -0.35283 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.00000 -0.67199 0.00000 -1.32931 -0.73982 86 4YY 0.00000 0.00621 0.00000 -1.74665 -1.40056 87 4ZZ 0.00000 -0.59840 0.00000 -1.23285 -0.54766 88 4XY -0.09945 0.00000 0.00717 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 -0.11044 -0.16789 -0.35838 0.20691 -0.23298 92 2S 0.13397 0.10046 0.42602 -0.24596 0.45175 93 2PX 0.13260 0.09222 -0.06416 0.05554 -0.15998 94 2PY 0.00807 -0.05324 0.05554 -0.00003 0.09237 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 1.21151 2.07733 3.00933 -1.73744 1.60311 97 3PX -0.00661 -0.43865 -0.54089 0.15364 -0.30556 98 3PY 0.41278 0.25326 0.15364 -0.36348 0.17642 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX -0.08246 -0.16334 -1.41960 0.82581 -1.23537 101 4YY -0.13459 -0.50244 -1.24426 0.71216 -0.90500 102 4ZZ -0.48373 -0.59840 -1.06768 0.61642 -0.54766 103 4XY -0.15158 -0.33910 0.18251 -0.10123 0.33037 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 0.11044 -0.16789 0.35838 0.20691 -0.23298 107 2S -0.13397 0.10046 -0.42602 -0.24596 0.45175 108 2PX 0.13260 -0.09222 -0.06416 -0.05554 0.15998 109 2PY -0.00807 -0.05324 -0.05554 -0.00003 0.09237 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S -1.21151 2.07733 -3.00933 -1.73744 1.60311 112 3PX -0.00661 0.43865 -0.54089 -0.15364 0.30556 113 3PY -0.41278 0.25326 -0.15364 -0.36348 0.17642 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX 0.08246 -0.16334 1.41960 0.82581 -1.23537 116 4YY 0.13459 -0.50244 1.24426 0.71216 -0.90500 117 4ZZ 0.48373 -0.59840 1.06768 0.61642 -0.54766 118 4XY -0.15158 0.33910 0.18251 0.10123 -0.33037 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 0.21647 2 2S 0.12060 0.07786 3 3PX -0.01079 -0.00442 0.00093 4 3PY 0.00623 0.00255 -0.00021 0.00068 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00058 6 2 H 1S -0.01649 -0.00714 0.00061 0.00050 0.00000 7 2S -0.02798 -0.01417 0.00219 0.00223 0.00000 8 3PX -0.00041 -0.00055 -0.00006 -0.00003 0.00000 9 3PY 0.00028 0.00016 -0.00008 -0.00003 0.00000 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00009 11 3 H 1S -0.01099 -0.01574 -0.00049 -0.00074 0.00000 12 2S -0.01574 -0.01597 -0.00039 -0.00091 0.00000 13 3PX 0.00049 0.00039 0.00008 0.00005 0.00000 14 3PY -0.00074 -0.00091 -0.00005 -0.00005 0.00000 15 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00007 16 4 H 1S 0.00258 0.00325 0.00022 -0.00013 0.00000 17 2S 0.01148 0.01220 0.00040 -0.00023 0.00000 18 3PX 0.00012 0.00004 -0.00001 -0.00001 0.00000 19 3PY -0.00007 -0.00002 -0.00001 -0.00002 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00005 21 5 H 1S -0.01099 -0.01574 0.00039 0.00079 0.00000 22 2S -0.01574 -0.01597 0.00059 0.00079 0.00000 23 3PX 0.00088 0.00098 -0.00002 -0.00010 0.00000 24 3PY -0.00005 0.00011 -0.00001 0.00005 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00007 26 6 H 1S -0.01649 -0.00714 -0.00013 -0.00078 0.00000 27 2S -0.02798 -0.01417 -0.00084 -0.00302 0.00000 28 3PX -0.00044 -0.00042 0.00001 -0.00004 0.00000 29 3PY 0.00022 0.00039 0.00001 -0.00010 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00009 31 7 B 1S 0.01391 0.01362 -0.00073 -0.00135 0.00000 32 2S -0.02703 -0.02178 0.00178 0.00380 0.00000 33 2PX -0.00453 -0.00715 -0.00046 0.00200 0.00000 34 2PY 0.04119 0.05270 -0.00226 -0.00900 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00523 36 3S -0.03792 -0.02009 0.00237 0.00066 0.00000 37 3PX 0.00866 0.00571 0.00073 0.00235 0.00000 38 3PY 0.01419 0.00912 -0.00130 -0.00088 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00287 40 4XX 0.00120 0.00349 -0.00002 -0.00078 0.00000 41 4YY -0.00113 -0.00527 -0.00024 0.00098 0.00000 42 4ZZ 0.00065 0.00123 -0.00002 -0.00031 0.00000 43 4XY -0.01300 -0.00933 0.00016 -0.00031 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00002 45 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00085 46 8 B 1S -0.00222 -0.00216 0.00017 -0.00010 0.00000 47 2S 0.00161 0.00189 -0.00012 0.00007 0.00000 48 2PX 0.00373 0.00379 -0.00020 0.00016 0.00000 49 2PY -0.00215 -0.00219 0.00016 -0.00001 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00238 51 3S 0.00519 0.00413 -0.00047 0.00027 0.00000 52 3PX 0.00896 0.00817 0.00018 0.00049 0.00000 53 3PY -0.00517 -0.00472 0.00049 0.00074 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00150 55 4XX 0.00079 0.00115 0.00002 -0.00010 0.00000 56 4YY 0.00014 -0.00036 0.00000 0.00009 0.00000 57 4ZZ -0.00036 -0.00017 0.00002 -0.00001 0.00000 58 4XY -0.00065 -0.00151 -0.00012 0.00001 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 0.01391 0.01362 0.00080 0.00131 0.00000 62 2S -0.02703 -0.02178 -0.00240 -0.00344 0.00000 63 2PX -0.03793 -0.04922 -0.00675 -0.00589 0.00000 64 2PY -0.01667 -0.02016 -0.00163 -0.00271 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00523 66 3S -0.03792 -0.02009 0.00061 -0.00238 0.00000 67 3PX -0.00796 -0.00504 -0.00093 -0.00226 0.00000 68 3PY -0.01460 -0.00950 0.00139 0.00078 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00287 70 4XX 0.00921 0.00392 -0.00082 -0.00012 0.00000 71 4YY -0.00914 -0.00570 0.00052 0.00025 0.00000 72 4ZZ 0.00065 0.00123 0.00026 0.00017 0.00000 73 4XY -0.00766 -0.00905 -0.00065 -0.00034 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00075 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00040 76 10 N 1S -0.00720 -0.00582 -0.00007 0.00049 0.00000 77 2S 0.01598 0.01273 -0.00001 -0.00115 0.00000 78 2PX 0.02143 0.02453 0.00016 -0.00205 0.00000 79 2PY -0.01990 -0.02727 0.00028 0.00149 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00207 81 3S 0.03459 0.02304 -0.00036 0.00013 0.00000 82 3PX 0.01689 0.01566 0.00032 0.00019 0.00000 83 3PY -0.01303 -0.01464 0.00023 0.00045 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00223 85 4XX -0.00071 -0.00003 -0.00001 -0.00011 0.00000 86 4YY -0.00139 -0.00183 0.00003 0.00018 0.00000 87 4ZZ 0.00016 0.00025 -0.00003 -0.00002 0.00000 88 4XY 0.00071 0.00080 -0.00006 -0.00013 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00019 90 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00009 91 11 N 1S -0.05466 -0.00411 0.00714 -0.00412 0.00000 92 2S 0.11138 0.00501 -0.01427 0.00824 0.00000 93 2PX 0.25270 0.16639 -0.00436 0.01258 0.00000 94 2PY -0.14590 -0.09606 0.01258 0.01016 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.01815 96 3S 0.11440 0.00484 -0.01446 0.00835 0.00000 97 3PX 0.11126 0.07345 -0.00201 0.00522 0.00000 98 3PY -0.06424 -0.04240 0.00522 0.00401 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.01374 100 4XX 0.00448 0.00385 -0.00007 -0.00009 0.00000 101 4YY -0.00317 -0.00127 0.00025 -0.00002 0.00000 102 4ZZ -0.00703 -0.00251 0.00057 -0.00033 0.00000 103 4XY -0.00765 -0.00512 0.00017 -0.00018 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00008 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00004 106 12 N 1S -0.00720 -0.00582 -0.00046 -0.00019 0.00000 107 2S 0.01598 0.01273 0.00099 0.00059 0.00000 108 2PX 0.02795 0.03588 0.00192 0.00130 0.00000 109 2PY -0.00861 -0.00761 -0.00103 -0.00027 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00207 111 3S 0.03459 0.02304 -0.00030 0.00024 0.00000 112 3PX 0.01973 0.02051 0.00023 0.00018 0.00000 113 3PY -0.00811 -0.00625 0.00014 0.00053 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00223 115 4XX -0.00175 -0.00198 -0.00015 -0.00016 0.00000 116 4YY -0.00034 0.00011 0.00010 0.00011 0.00000 117 4ZZ 0.00016 0.00025 0.00000 0.00004 0.00000 118 4XY 0.00001 -0.00050 -0.00008 -0.00003 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00017 120 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00012 6 7 8 9 10 6 2 H 1S 0.21119 7 2S 0.22740 0.26855 8 3PX 0.00000 0.00000 0.00002 9 3PY 0.00851 0.00812 0.00000 0.00039 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00003 11 3 H 1S -0.01649 -0.02798 0.00041 0.00028 0.00000 12 2S -0.00714 -0.01417 0.00055 0.00016 0.00000 13 3PX -0.00061 -0.00219 -0.00006 0.00008 0.00000 14 3PY 0.00050 0.00223 0.00003 -0.00003 0.00000 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00009 16 4 H 1S -0.00565 -0.01762 -0.00024 0.00022 0.00000 17 2S -0.01762 -0.04102 -0.00057 0.00014 0.00000 18 3PX 0.00007 -0.00016 0.00000 0.00001 0.00000 19 3PY -0.00032 -0.00057 0.00001 -0.00001 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5 H 1S 0.00258 0.01148 0.00000 0.00014 0.00000 22 2S 0.00325 0.01220 0.00000 0.00005 0.00000 23 3PX 0.00000 0.00000 -0.00002 0.00000 0.00000 24 3PY 0.00025 0.00047 0.00000 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00005 26 6 H 1S -0.00565 -0.01762 0.00024 0.00022 0.00000 27 2S -0.01762 -0.04102 0.00057 0.00014 0.00000 28 3PX -0.00007 0.00016 0.00000 -0.00001 0.00000 29 3PY -0.00032 -0.00057 -0.00001 -0.00001 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 7 B 1S -0.00667 -0.00989 0.00015 0.00001 0.00000 32 2S 0.01332 0.02982 -0.00010 -0.00027 0.00000 33 2PX 0.00246 0.00019 0.00028 0.00049 0.00000 34 2PY -0.02669 -0.07249 -0.00015 0.00057 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00026 36 3S 0.02015 0.02592 -0.00008 0.00048 0.00000 37 3PX 0.00832 0.01600 -0.00025 0.00008 0.00000 38 3PY -0.01037 -0.01537 0.00003 -0.00021 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00011 40 4XX -0.00130 -0.00466 0.00000 0.00002 0.00000 41 4YY -0.00034 0.00290 0.00005 -0.00009 0.00000 42 4ZZ -0.00027 -0.00147 0.00000 0.00004 0.00000 43 4XY -0.00236 -0.00366 0.00012 -0.00006 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00004 45 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00017 46 8 B 1S -0.00667 -0.00989 -0.00015 0.00001 0.00000 47 2S 0.01332 0.02982 0.00010 -0.00027 0.00000 48 2PX -0.00246 -0.00019 0.00028 -0.00049 0.00000 49 2PY -0.02669 -0.07249 0.00015 0.00057 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00026 51 3S 0.02015 0.02592 0.00008 0.00048 0.00000 52 3PX -0.00832 -0.01600 -0.00025 -0.00008 0.00000 53 3PY -0.01037 -0.01537 -0.00003 -0.00021 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00011 55 4XX -0.00130 -0.00466 0.00000 0.00002 0.00000 56 4YY -0.00034 0.00290 -0.00005 -0.00009 0.00000 57 4ZZ -0.00027 -0.00147 0.00000 0.00004 0.00000 58 4XY 0.00236 0.00366 0.00012 0.00006 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00004 60 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00017 61 9 B 1S -0.07013 -0.04157 0.00000 -0.00377 0.00000 62 2S 0.10331 0.06311 0.00000 0.00632 0.00000 63 2PX 0.00000 0.00000 0.00243 0.00000 0.00000 64 2PY -0.22260 -0.26553 0.00000 -0.00786 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00194 66 3S 0.08994 0.07573 0.00000 0.00440 0.00000 67 3PX 0.00000 0.00000 0.00035 0.00000 0.00000 68 3PY -0.04866 -0.03602 0.00000 -0.00271 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00107 70 4XX -0.01182 -0.01852 0.00000 -0.00018 0.00000 71 4YY 0.01526 0.02090 0.00000 0.00039 0.00000 72 4ZZ -0.00229 0.00059 0.00000 -0.00024 0.00000 73 4XY 0.00000 0.00000 0.00030 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 0.00014 76 10 N 1S 0.00004 0.00098 0.00000 0.00010 0.00000 77 2S 0.00001 -0.00326 0.00000 -0.00013 0.00000 78 2PX 0.00000 0.00000 -0.00078 0.00000 0.00000 79 2PY 0.00068 0.01057 0.00000 0.00043 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00154 81 3S 0.00588 0.01242 0.00000 -0.00023 0.00000 82 3PX 0.00000 0.00000 -0.00051 0.00000 0.00000 83 3PY 0.00396 0.00816 0.00000 0.00034 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00140 85 4XX -0.00105 -0.00257 0.00000 0.00000 0.00000 86 4YY 0.00071 0.00245 0.00000 -0.00001 0.00000 87 4ZZ 0.00030 -0.00014 0.00000 0.00003 0.00000 88 4XY 0.00000 0.00000 0.00001 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 -0.00003 91 11 N 1S 0.00876 0.01323 -0.00066 -0.00019 0.00000 92 2S -0.02134 -0.02947 0.00136 0.00013 0.00000 93 2PX 0.01882 0.04872 -0.00188 -0.00001 0.00000 94 2PY 0.03853 0.11385 -0.00070 -0.00172 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00292 96 3S -0.03499 -0.04891 0.00131 -0.00012 0.00000 97 3PX 0.00023 0.01522 -0.00080 -0.00045 0.00000 98 3PY 0.02295 0.05772 -0.00024 -0.00055 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00212 100 4XX -0.00301 -0.00474 -0.00006 -0.00006 0.00000 101 4YY 0.00551 0.00714 0.00000 0.00015 0.00000 102 4ZZ 0.00040 0.00102 -0.00002 -0.00003 0.00000 103 4XY 0.00410 0.00407 0.00005 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 -0.00002 106 12 N 1S 0.00876 0.01323 0.00066 -0.00019 0.00000 107 2S -0.02134 -0.02947 -0.00136 0.00013 0.00000 108 2PX -0.01882 -0.04872 -0.00188 0.00001 0.00000 109 2PY 0.03853 0.11385 0.00070 -0.00172 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00292 111 3S -0.03499 -0.04891 -0.00131 -0.00012 0.00000 112 3PX -0.00023 -0.01522 -0.00080 0.00045 0.00000 113 3PY 0.02295 0.05772 0.00024 -0.00055 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00212 115 4XX -0.00301 -0.00474 0.00006 -0.00006 0.00000 116 4YY 0.00551 0.00714 0.00000 0.00015 0.00000 117 4ZZ 0.00040 0.00102 0.00002 -0.00003 0.00000 118 4XY -0.00410 -0.00407 0.00005 -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 -0.00002 11 12 13 14 15 11 3 H 1S 0.21647 12 2S 0.12060 0.07786 13 3PX 0.01079 0.00442 0.00093 14 3PY 0.00623 0.00255 0.00021 0.00068 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00058 16 4 H 1S -0.01649 -0.00714 0.00013 -0.00078 0.00000 17 2S -0.02798 -0.01417 0.00084 -0.00302 0.00000 18 3PX 0.00044 0.00042 0.00001 0.00004 0.00000 19 3PY 0.00022 0.00039 -0.00001 -0.00010 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00009 21 5 H 1S -0.01099 -0.01574 -0.00039 0.00079 0.00000 22 2S -0.01574 -0.01597 -0.00059 0.00079 0.00000 23 3PX -0.00088 -0.00098 -0.00002 0.00010 0.00000 24 3PY -0.00005 0.00011 0.00001 0.00005 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00007 26 6 H 1S 0.00258 0.00325 -0.00022 -0.00013 0.00000 27 2S 0.01148 0.01220 -0.00040 -0.00023 0.00000 28 3PX -0.00012 -0.00004 -0.00001 0.00001 0.00000 29 3PY -0.00007 -0.00002 0.00001 -0.00002 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00005 31 7 B 1S -0.00222 -0.00216 -0.00017 -0.00010 0.00000 32 2S 0.00161 0.00189 0.00012 0.00007 0.00000 33 2PX -0.00373 -0.00379 -0.00020 -0.00016 0.00000 34 2PY -0.00215 -0.00219 -0.00016 -0.00001 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00238 36 3S 0.00519 0.00413 0.00047 0.00027 0.00000 37 3PX -0.00896 -0.00817 0.00018 -0.00049 0.00000 38 3PY -0.00517 -0.00472 -0.00049 0.00074 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00150 40 4XX 0.00079 0.00115 -0.00002 -0.00010 0.00000 41 4YY 0.00014 -0.00036 0.00000 0.00009 0.00000 42 4ZZ -0.00036 -0.00017 -0.00002 -0.00001 0.00000 43 4XY 0.00065 0.00151 -0.00012 -0.00001 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 0.01391 0.01362 0.00073 -0.00135 0.00000 47 2S -0.02703 -0.02178 -0.00178 0.00380 0.00000 48 2PX 0.00453 0.00715 -0.00046 -0.00200 0.00000 49 2PY 0.04119 0.05270 0.00226 -0.00900 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00523 51 3S -0.03792 -0.02009 -0.00237 0.00066 0.00000 52 3PX -0.00866 -0.00571 0.00073 -0.00235 0.00000 53 3PY 0.01419 0.00912 0.00130 -0.00088 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00287 55 4XX 0.00120 0.00349 0.00002 -0.00078 0.00000 56 4YY -0.00113 -0.00527 0.00024 0.00098 0.00000 57 4ZZ 0.00065 0.00123 0.00002 -0.00031 0.00000 58 4XY 0.01300 0.00933 0.00016 0.00031 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00002 60 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00085 61 9 B 1S 0.01391 0.01362 -0.00080 0.00131 0.00000 62 2S -0.02703 -0.02178 0.00240 -0.00344 0.00000 63 2PX 0.03793 0.04922 -0.00675 0.00589 0.00000 64 2PY -0.01667 -0.02016 0.00163 -0.00271 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00523 66 3S -0.03792 -0.02009 -0.00061 -0.00238 0.00000 67 3PX 0.00796 0.00504 -0.00093 0.00226 0.00000 68 3PY -0.01460 -0.00950 -0.00139 0.00078 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00287 70 4XX 0.00921 0.00392 0.00082 -0.00012 0.00000 71 4YY -0.00914 -0.00570 -0.00052 0.00025 0.00000 72 4ZZ 0.00065 0.00123 -0.00026 0.00017 0.00000 73 4XY 0.00766 0.00905 -0.00065 0.00034 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00075 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00040 76 10 N 1S -0.00720 -0.00582 0.00007 0.00049 0.00000 77 2S 0.01598 0.01273 0.00001 -0.00115 0.00000 78 2PX -0.02143 -0.02453 0.00016 0.00205 0.00000 79 2PY -0.01990 -0.02727 -0.00028 0.00149 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00207 81 3S 0.03459 0.02304 0.00036 0.00013 0.00000 82 3PX -0.01689 -0.01566 0.00032 -0.00019 0.00000 83 3PY -0.01303 -0.01464 -0.00023 0.00045 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00223 85 4XX -0.00071 -0.00003 0.00001 -0.00011 0.00000 86 4YY -0.00139 -0.00183 -0.00003 0.00018 0.00000 87 4ZZ 0.00016 0.00025 0.00003 -0.00002 0.00000 88 4XY -0.00071 -0.00080 -0.00006 0.00013 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00019 90 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00009 91 11 N 1S -0.00720 -0.00582 0.00046 -0.00019 0.00000 92 2S 0.01598 0.01273 -0.00099 0.00059 0.00000 93 2PX -0.02795 -0.03588 0.00192 -0.00130 0.00000 94 2PY -0.00861 -0.00761 0.00103 -0.00027 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00207 96 3S 0.03459 0.02304 0.00030 0.00024 0.00000 97 3PX -0.01973 -0.02051 0.00023 -0.00018 0.00000 98 3PY -0.00811 -0.00625 -0.00014 0.00053 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00223 100 4XX -0.00175 -0.00198 0.00015 -0.00016 0.00000 101 4YY -0.00034 0.00011 -0.00010 0.00011 0.00000 102 4ZZ 0.00016 0.00025 0.00000 0.00004 0.00000 103 4XY -0.00001 0.00050 -0.00008 0.00003 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00017 105 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00012 106 12 N 1S -0.05466 -0.00411 -0.00714 -0.00412 0.00000 107 2S 0.11138 0.00501 0.01427 0.00824 0.00000 108 2PX -0.25270 -0.16639 -0.00436 -0.01258 0.00000 109 2PY -0.14590 -0.09606 -0.01258 0.01016 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.01815 111 3S 0.11440 0.00484 0.01446 0.00835 0.00000 112 3PX -0.11126 -0.07345 -0.00201 -0.00522 0.00000 113 3PY -0.06424 -0.04240 -0.00522 0.00401 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.01374 115 4XX 0.00448 0.00385 0.00007 -0.00009 0.00000 116 4YY -0.00317 -0.00127 -0.00025 -0.00002 0.00000 117 4ZZ -0.00703 -0.00251 -0.00057 -0.00033 0.00000 118 4XY 0.00765 0.00512 0.00017 0.00018 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00008 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00004 16 17 18 19 20 16 4 H 1S 0.21119 17 2S 0.22740 0.26855 18 3PX 0.00737 0.00703 0.00030 19 3PY -0.00425 -0.00406 -0.00016 0.00012 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00003 21 5 H 1S -0.01649 -0.02798 0.00004 -0.00049 0.00000 22 2S -0.00714 -0.01417 -0.00013 -0.00056 0.00000 23 3PX 0.00074 0.00303 -0.00008 -0.00001 0.00000 24 3PY 0.00028 0.00078 -0.00006 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00009 26 6 H 1S -0.00565 -0.01762 0.00031 0.00010 0.00000 27 2S -0.01762 -0.04102 0.00041 0.00042 0.00000 28 3PX -0.00031 -0.00041 -0.00001 0.00000 0.00000 29 3PY 0.00010 0.00042 0.00000 0.00001 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 7 B 1S -0.00667 -0.00989 0.00008 0.00012 0.00000 32 2S 0.01332 0.02982 -0.00028 0.00005 0.00000 33 2PX -0.02189 -0.06269 0.00065 -0.00036 0.00000 34 2PY 0.01548 0.03641 0.00028 0.00020 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00026 36 3S 0.02015 0.02592 0.00038 -0.00031 0.00000 37 3PX -0.00482 -0.00531 -0.00017 -0.00002 0.00000 38 3PY 0.01239 0.02154 0.00003 -0.00029 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00011 40 4XX -0.00235 -0.00174 -0.00003 0.00016 0.00000 41 4YY 0.00071 -0.00003 -0.00001 -0.00009 0.00000 42 4ZZ -0.00027 -0.00147 0.00004 -0.00002 0.00000 43 4XY -0.00165 -0.00561 0.00004 0.00002 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00013 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00012 46 8 B 1S -0.07013 -0.04157 -0.00326 0.00188 0.00000 47 2S 0.10331 0.06311 0.00547 -0.00316 0.00000 48 2PX -0.19278 -0.22995 -0.00529 0.00445 0.00000 49 2PY 0.11130 0.13276 0.00445 -0.00014 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00194 51 3S 0.08994 0.07573 0.00381 -0.00220 0.00000 52 3PX -0.04214 -0.03120 -0.00195 0.00133 0.00000 53 3PY 0.02433 0.01801 0.00133 -0.00041 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00107 55 4XX 0.00849 0.01105 0.00033 0.00007 0.00000 56 4YY -0.00505 -0.00867 -0.00014 -0.00018 0.00000 57 4ZZ -0.00229 0.00059 -0.00021 0.00012 0.00000 58 4XY -0.01354 -0.01971 -0.00017 0.00027 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00012 60 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00007 61 9 B 1S -0.00667 -0.00989 -0.00007 -0.00013 0.00000 62 2S 0.01332 0.02982 -0.00019 0.00022 0.00000 63 2PX -0.02435 -0.06288 0.00035 0.00010 0.00000 64 2PY 0.01122 0.03609 -0.00053 0.00050 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00026 66 3S 0.02015 0.02592 0.00045 -0.00017 0.00000 67 3PX -0.01314 -0.02131 -0.00026 -0.00002 0.00000 68 3PY -0.00202 -0.00618 -0.00007 -0.00019 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00011 70 4XX 0.00118 0.00375 0.00001 0.00006 0.00000 71 4YY -0.00283 -0.00552 -0.00009 -0.00006 0.00000 72 4ZZ -0.00027 -0.00147 0.00004 -0.00002 0.00000 73 4XY 0.00070 -0.00195 0.00012 0.00003 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00016 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00005 76 10 N 1S 0.00876 0.01323 -0.00049 -0.00048 0.00000 77 2S -0.02134 -0.02947 0.00079 0.00111 0.00000 78 2PX 0.04278 0.12296 -0.00207 -0.00060 0.00000 79 2PY -0.00296 -0.01474 0.00010 -0.00153 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00292 81 3S -0.03499 -0.04891 0.00055 0.00120 0.00000 82 3PX 0.01999 0.05760 -0.00091 -0.00018 0.00000 83 3PY -0.01127 -0.01568 -0.00039 -0.00044 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00212 85 4XX 0.00645 0.00722 0.00021 -0.00009 0.00000 86 4YY -0.00395 -0.00482 -0.00016 -0.00001 0.00000 87 4ZZ 0.00040 0.00102 -0.00004 0.00000 0.00000 88 4XY -0.00221 -0.00390 -0.00002 0.00001 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00004 90 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00003 91 11 N 1S 0.00004 0.00098 0.00008 -0.00005 0.00000 92 2S 0.00001 -0.00326 -0.00012 0.00007 0.00000 93 2PX 0.00059 0.00916 0.00013 -0.00053 0.00000 94 2PY -0.00034 -0.00529 -0.00053 -0.00048 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00154 96 3S 0.00588 0.01242 -0.00020 0.00011 0.00000 97 3PX 0.00343 0.00707 0.00013 -0.00037 0.00000 98 3PY -0.00198 -0.00408 -0.00037 -0.00030 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00140 100 4XX 0.00027 0.00120 0.00000 0.00001 0.00000 101 4YY -0.00061 -0.00132 0.00000 0.00000 0.00000 102 4ZZ 0.00030 -0.00014 0.00003 -0.00002 0.00000 103 4XY -0.00088 -0.00251 0.00001 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00002 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 106 12 N 1S 0.00876 0.01323 0.00017 0.00066 0.00000 107 2S -0.02134 -0.02947 -0.00057 -0.00124 0.00000 108 2PX 0.02395 0.07424 -0.00145 0.00046 0.00000 109 2PY -0.03557 -0.09912 -0.00024 -0.00215 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00292 111 3S -0.03499 -0.04891 -0.00076 -0.00108 0.00000 112 3PX 0.01976 0.04238 -0.00031 -0.00004 0.00000 113 3PY -0.01168 -0.04204 0.00017 -0.00104 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00212 115 4XX 0.00031 0.00111 0.00000 0.00006 0.00000 116 4YY 0.00219 0.00129 0.00011 -0.00006 0.00000 117 4ZZ 0.00040 0.00102 -0.00002 0.00004 0.00000 118 4XY -0.00631 -0.00797 -0.00014 0.00015 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00005 21 22 23 24 25 21 5 H 1S 0.21647 22 2S 0.12060 0.07786 23 3PX 0.00000 0.00000 0.00056 24 3PY -0.01246 -0.00510 0.00000 0.00105 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00058 26 6 H 1S -0.01649 -0.00714 -0.00074 0.00028 0.00000 27 2S -0.02798 -0.01417 -0.00303 0.00078 0.00000 28 3PX -0.00004 0.00013 -0.00008 0.00006 0.00000 29 3PY -0.00049 -0.00056 0.00001 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00009 31 7 B 1S 0.01391 0.01362 -0.00154 0.00004 0.00000 32 2S -0.02703 -0.02178 0.00418 -0.00036 0.00000 33 2PX 0.03341 0.04207 -0.00698 0.00150 0.00000 34 2PY -0.02452 -0.03254 0.00576 -0.00248 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00523 36 3S -0.03792 -0.02009 0.00176 0.00172 0.00000 37 3PX 0.01662 0.01075 -0.00002 -0.00086 0.00000 38 3PY 0.00041 0.00039 0.00278 -0.00013 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00287 40 4XX -0.01030 -0.01008 0.00023 -0.00021 0.00000 41 4YY 0.01037 0.00830 -0.00019 -0.00011 0.00000 42 4ZZ 0.00065 0.00123 -0.00028 0.00014 0.00000 43 4XY -0.00534 -0.00028 -0.00080 0.00068 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00072 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00044 46 8 B 1S 0.01391 0.01362 0.00154 0.00004 0.00000 47 2S -0.02703 -0.02178 -0.00418 -0.00036 0.00000 48 2PX -0.03341 -0.04207 -0.00698 -0.00150 0.00000 49 2PY -0.02452 -0.03254 -0.00576 -0.00248 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00523 51 3S -0.03792 -0.02009 -0.00176 0.00172 0.00000 52 3PX -0.01662 -0.01075 -0.00002 0.00086 0.00000 53 3PY 0.00041 0.00039 -0.00278 -0.00013 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00287 55 4XX -0.01030 -0.01008 -0.00023 -0.00021 0.00000 56 4YY 0.01037 0.00830 0.00019 -0.00011 0.00000 57 4ZZ 0.00065 0.00123 0.00028 0.00014 0.00000 58 4XY 0.00534 0.00028 -0.00080 -0.00068 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00072 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00044 61 9 B 1S -0.00222 -0.00216 0.00000 0.00020 0.00000 62 2S 0.00161 0.00189 0.00000 -0.00014 0.00000 63 2PX 0.00000 0.00000 0.00009 0.00000 0.00000 64 2PY 0.00431 0.00438 0.00000 -0.00029 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00238 66 3S 0.00519 0.00413 0.00000 -0.00054 0.00000 67 3PX 0.00000 0.00000 0.00102 0.00000 0.00000 68 3PY 0.01035 0.00944 0.00000 -0.00011 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00150 70 4XX -0.00018 -0.00111 0.00000 -0.00010 0.00000 71 4YY 0.00111 0.00191 0.00000 0.00012 0.00000 72 4ZZ -0.00036 -0.00017 0.00000 0.00002 0.00000 73 4XY 0.00000 0.00000 -0.00010 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 -0.00001 76 10 N 1S -0.05466 -0.00411 0.00000 0.00824 0.00000 77 2S 0.11138 0.00501 0.00000 -0.01648 0.00000 78 2PX 0.00000 0.00000 0.01743 0.00000 0.00000 79 2PY 0.29179 0.19213 0.00000 -0.01163 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.01815 81 3S 0.11440 0.00484 0.00000 -0.01669 0.00000 82 3PX 0.00000 0.00000 0.00702 0.00000 0.00000 83 3PY 0.12847 0.08481 0.00000 -0.00503 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.01374 85 4XX -0.00699 -0.00383 0.00000 0.00034 0.00000 86 4YY 0.00830 0.00641 0.00000 -0.00013 0.00000 87 4ZZ -0.00703 -0.00251 0.00000 0.00066 0.00000 88 4XY 0.00000 0.00000 -0.00015 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 -0.00009 91 11 N 1S -0.00720 -0.00582 0.00039 -0.00030 0.00000 92 2S 0.01598 0.01273 -0.00100 0.00057 0.00000 93 2PX -0.00652 -0.01135 0.00040 0.00015 0.00000 94 2PY 0.02851 0.03488 -0.00218 0.00126 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00207 96 3S 0.03459 0.02304 -0.00006 -0.00038 0.00000 97 3PX -0.00284 -0.00484 0.00060 0.00007 0.00000 98 3PY 0.02114 0.02088 0.00003 0.00017 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00223 100 4XX -0.00069 -0.00079 0.00000 -0.00003 0.00000 101 4YY -0.00141 -0.00108 0.00007 0.00001 0.00000 102 4ZZ 0.00016 0.00025 -0.00003 -0.00002 0.00000 103 4XY 0.00070 0.00130 -0.00021 0.00007 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00002 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00021 106 12 N 1S -0.00720 -0.00582 -0.00039 -0.00030 0.00000 107 2S 0.01598 0.01273 0.00100 0.00057 0.00000 108 2PX 0.00652 0.01135 0.00040 -0.00015 0.00000 109 2PY 0.02851 0.03488 0.00218 0.00126 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00207 111 3S 0.03459 0.02304 0.00006 -0.00038 0.00000 112 3PX 0.00284 0.00484 0.00060 -0.00007 0.00000 113 3PY 0.02114 0.02088 -0.00003 0.00017 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00223 115 4XX -0.00069 -0.00079 0.00000 -0.00003 0.00000 116 4YY -0.00141 -0.00108 -0.00007 0.00001 0.00000 117 4ZZ 0.00016 0.00025 0.00003 -0.00002 0.00000 118 4XY -0.00070 -0.00130 -0.00021 -0.00007 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00002 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00021 26 27 28 29 30 26 6 H 1S 0.21119 27 2S 0.22740 0.26855 28 3PX -0.00737 -0.00703 0.00030 29 3PY -0.00425 -0.00406 0.00016 0.00012 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00003 31 7 B 1S -0.07013 -0.04157 0.00326 0.00188 0.00000 32 2S 0.10331 0.06311 -0.00547 -0.00316 0.00000 33 2PX 0.19278 0.22995 -0.00529 -0.00445 0.00000 34 2PY 0.11130 0.13276 -0.00445 -0.00014 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00194 36 3S 0.08994 0.07573 -0.00381 -0.00220 0.00000 37 3PX 0.04214 0.03120 -0.00195 -0.00133 0.00000 38 3PY 0.02433 0.01801 -0.00133 -0.00041 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00107 40 4XX 0.00849 0.01105 -0.00033 0.00007 0.00000 41 4YY -0.00505 -0.00867 0.00014 -0.00018 0.00000 42 4ZZ -0.00229 0.00059 0.00021 0.00012 0.00000 43 4XY 0.01354 0.01971 -0.00017 -0.00027 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00012 45 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00007 46 8 B 1S -0.00667 -0.00989 -0.00008 0.00012 0.00000 47 2S 0.01332 0.02982 0.00028 0.00005 0.00000 48 2PX 0.02189 0.06269 0.00065 0.00036 0.00000 49 2PY 0.01548 0.03641 -0.00028 0.00020 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00026 51 3S 0.02015 0.02592 -0.00038 -0.00031 0.00000 52 3PX 0.00482 0.00531 -0.00017 0.00002 0.00000 53 3PY 0.01239 0.02154 -0.00003 -0.00029 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00011 55 4XX -0.00235 -0.00174 0.00003 0.00016 0.00000 56 4YY 0.00071 -0.00003 0.00001 -0.00009 0.00000 57 4ZZ -0.00027 -0.00147 -0.00004 -0.00002 0.00000 58 4XY 0.00165 0.00561 0.00004 -0.00002 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00013 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00012 61 9 B 1S -0.00667 -0.00989 0.00007 -0.00013 0.00000 62 2S 0.01332 0.02982 0.00019 0.00022 0.00000 63 2PX 0.02435 0.06288 0.00035 -0.00010 0.00000 64 2PY 0.01122 0.03609 0.00053 0.00050 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00026 66 3S 0.02015 0.02592 -0.00045 -0.00017 0.00000 67 3PX 0.01314 0.02131 -0.00026 0.00002 0.00000 68 3PY -0.00202 -0.00618 0.00007 -0.00019 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00011 70 4XX 0.00118 0.00375 -0.00001 0.00006 0.00000 71 4YY -0.00283 -0.00552 0.00009 -0.00006 0.00000 72 4ZZ -0.00027 -0.00147 -0.00004 -0.00002 0.00000 73 4XY -0.00070 0.00195 0.00012 -0.00003 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00016 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00005 76 10 N 1S 0.00876 0.01323 0.00049 -0.00048 0.00000 77 2S -0.02134 -0.02947 -0.00079 0.00111 0.00000 78 2PX -0.04278 -0.12296 -0.00207 0.00060 0.00000 79 2PY -0.00296 -0.01474 -0.00010 -0.00153 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00292 81 3S -0.03499 -0.04891 -0.00055 0.00120 0.00000 82 3PX -0.01999 -0.05760 -0.00091 0.00018 0.00000 83 3PY -0.01127 -0.01568 0.00039 -0.00044 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00212 85 4XX 0.00645 0.00722 -0.00021 -0.00009 0.00000 86 4YY -0.00395 -0.00482 0.00016 -0.00001 0.00000 87 4ZZ 0.00040 0.00102 0.00004 0.00000 0.00000 88 4XY 0.00221 0.00390 -0.00002 -0.00001 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00004 90 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00003 91 11 N 1S 0.00876 0.01323 -0.00017 0.00066 0.00000 92 2S -0.02134 -0.02947 0.00057 -0.00124 0.00000 93 2PX -0.02395 -0.07424 -0.00145 -0.00046 0.00000 94 2PY -0.03557 -0.09912 0.00024 -0.00215 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00292 96 3S -0.03499 -0.04891 0.00076 -0.00108 0.00000 97 3PX -0.01976 -0.04238 -0.00031 0.00004 0.00000 98 3PY -0.01168 -0.04204 -0.00017 -0.00104 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00212 100 4XX 0.00031 0.00111 0.00000 0.00006 0.00000 101 4YY 0.00219 0.00129 -0.00011 -0.00006 0.00000 102 4ZZ 0.00040 0.00102 0.00002 0.00004 0.00000 103 4XY 0.00631 0.00797 -0.00014 -0.00015 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00005 106 12 N 1S 0.00004 0.00098 -0.00008 -0.00005 0.00000 107 2S 0.00001 -0.00326 0.00012 0.00007 0.00000 108 2PX -0.00059 -0.00916 0.00013 0.00053 0.00000 109 2PY -0.00034 -0.00529 0.00053 -0.00048 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00154 111 3S 0.00588 0.01242 0.00020 0.00011 0.00000 112 3PX -0.00343 -0.00707 0.00013 0.00037 0.00000 113 3PY -0.00198 -0.00408 0.00037 -0.00030 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00140 115 4XX 0.00027 0.00120 0.00000 0.00001 0.00000 116 4YY -0.00061 -0.00132 0.00000 0.00000 0.00000 117 4ZZ 0.00030 -0.00014 -0.00003 -0.00002 0.00000 118 4XY 0.00088 0.00251 0.00001 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00002 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 31 32 33 34 35 31 7 B 1S 2.04689 32 2S -0.01024 0.20678 33 2PX -0.01008 0.00136 0.31592 34 2PY -0.00582 0.00079 0.00952 0.30493 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.10987 36 3S -0.08816 0.10876 0.04036 0.02330 0.00000 37 3PX -0.02852 0.04365 0.04560 -0.00812 0.00000 38 3PY -0.01647 0.02520 -0.00812 0.05498 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.06059 40 4XX -0.02058 0.00330 -0.00607 0.02369 0.00000 41 4YY -0.02053 0.00476 0.00273 -0.02563 0.00000 42 4ZZ -0.01325 -0.01271 0.00462 0.00267 0.00000 43 4XY -0.00005 -0.00145 0.02261 -0.00508 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00707 45 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00408 46 8 B 1S -0.00307 0.00813 -0.01488 0.00635 0.00000 47 2S 0.00813 -0.01727 0.03283 -0.01460 0.00000 48 2PX 0.01488 -0.03283 0.04711 -0.02784 0.00000 49 2PY 0.00635 -0.01460 0.02784 -0.00731 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.02058 51 3S 0.00064 0.00242 0.02747 -0.00081 0.00000 52 3PX 0.00374 0.00576 0.00036 0.00256 0.00000 53 3PY 0.00080 -0.01235 0.04170 -0.02514 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00933 55 4XX -0.00141 0.00435 -0.01213 0.00273 0.00000 56 4YY 0.00164 -0.00308 0.00691 -0.00188 0.00000 57 4ZZ -0.00038 0.00112 -0.00103 0.00123 0.00000 58 4XY 0.00201 -0.00477 0.00710 -0.00446 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00729 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00588 61 9 B 1S -0.00307 0.00813 -0.00194 -0.01606 0.00000 62 2S 0.00813 -0.01727 0.00377 0.03573 0.00000 63 2PX 0.01294 -0.02906 0.00629 0.05141 0.00000 64 2PY 0.00971 -0.02113 -0.00427 0.03351 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.02058 66 3S 0.00064 0.00242 0.01304 0.02419 0.00000 67 3PX 0.00256 -0.00781 0.00040 0.04168 0.00000 68 3PY 0.00283 0.01117 0.00254 -0.02518 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00933 70 4XX 0.00239 -0.00479 0.00021 0.00851 0.00000 71 4YY -0.00215 0.00607 -0.00208 -0.01345 0.00000 72 4ZZ -0.00038 0.00112 0.00054 -0.00151 0.00000 73 4XY -0.00052 0.00133 -0.00292 -0.00521 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00874 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00337 76 10 N 1S 0.01774 -0.02448 0.05602 -0.02820 0.00000 77 2S -0.03362 0.04708 -0.12060 0.06076 0.00000 78 2PX -0.07805 0.14103 -0.23871 0.14475 0.00000 79 2PY 0.04177 -0.07093 0.13018 -0.05183 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.16653 81 3S -0.04313 0.04675 -0.13001 0.04502 0.00000 82 3PX -0.04014 0.06392 -0.09780 0.04779 0.00000 83 3PY 0.02888 -0.03712 0.04810 -0.02854 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.12035 85 4XX -0.00209 0.00379 0.00369 0.00508 0.00000 86 4YY 0.00176 -0.00323 0.00202 -0.00782 0.00000 87 4ZZ 0.00196 -0.00153 0.00210 -0.00048 0.00000 88 4XY 0.00129 -0.00321 0.00429 0.00298 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00225 90 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00164 91 11 N 1S 0.01774 -0.02448 0.00359 0.06262 0.00000 92 2S -0.03362 0.04708 -0.00768 -0.13482 0.00000 93 2PX -0.00285 0.00908 0.02050 -0.01947 0.00000 94 2PY -0.08848 0.15760 -0.00491 -0.31104 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.16653 96 3S -0.04313 0.04675 -0.02601 -0.13510 0.00000 97 3PX 0.00494 -0.00019 -0.00434 -0.00586 0.00000 98 3PY -0.04921 0.07391 -0.00618 -0.12201 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.12035 100 4XX 0.00176 -0.00389 0.00079 0.00607 0.00000 101 4YY -0.00210 0.00444 -0.00030 0.00023 0.00000 102 4ZZ 0.00196 -0.00153 0.00063 0.00206 0.00000 103 4XY -0.00128 0.00190 0.00837 -0.00139 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00030 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00277 106 12 N 1S -0.00266 0.00622 -0.00568 -0.00328 0.00000 107 2S 0.00632 -0.01021 0.01092 0.00630 0.00000 108 2PX 0.00632 -0.00996 0.00636 0.01689 0.00000 109 2PY 0.00365 -0.00575 0.01689 -0.01315 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 -0.07075 111 3S 0.00985 -0.04039 0.03768 0.02175 0.00000 112 3PX 0.00278 -0.01087 -0.00292 0.01998 0.00000 113 3PY 0.00160 -0.00628 0.01998 -0.02599 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 -0.06694 115 4XX 0.00049 0.00045 -0.00158 0.00098 0.00000 116 4YY -0.00001 0.00161 -0.00088 -0.00240 0.00000 117 4ZZ 0.00018 0.00098 -0.00002 -0.00001 0.00000 118 4XY 0.00050 -0.00116 0.00149 -0.00040 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00138 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00080 36 37 38 39 40 36 3S 0.07624 37 3PX 0.02569 0.02302 38 3PY 0.01483 0.00212 0.02057 39 3PZ 0.00000 0.00000 0.00000 0.03348 40 4XX 0.00383 -0.00133 0.00252 0.00000 0.00350 41 4YY 0.00022 0.00246 -0.00187 0.00000 -0.00263 42 4ZZ -0.00488 -0.00195 -0.00113 0.00000 0.00000 43 4XY 0.00361 0.00000 -0.00219 0.00000 -0.00046 44 4XZ 0.00000 0.00000 0.00000 -0.00385 0.00000 45 4YZ 0.00000 0.00000 0.00000 -0.00222 0.00000 46 8 B 1S 0.00064 -0.00374 0.00080 0.00000 -0.00141 47 2S 0.00242 -0.00576 -0.01235 0.00000 0.00435 48 2PX -0.02747 0.00036 -0.04170 0.00000 0.01213 49 2PY -0.00081 -0.00256 -0.02514 0.00000 0.00273 50 2PZ 0.00000 0.00000 0.00000 0.00933 0.00000 51 3S 0.01410 -0.00070 -0.00131 0.00000 0.00149 52 3PX 0.00070 0.00398 -0.00327 0.00000 0.00150 53 3PY -0.00131 0.00327 -0.01214 0.00000 -0.00165 54 3PZ 0.00000 0.00000 0.00000 0.00405 0.00000 55 4XX 0.00149 -0.00150 -0.00165 0.00000 0.00174 56 4YY -0.00174 0.00114 0.00140 0.00000 -0.00101 57 4ZZ 0.00050 0.00041 0.00111 0.00000 -0.00044 58 4XY -0.00362 -0.00005 -0.00418 0.00000 0.00054 59 4XZ 0.00000 0.00000 0.00000 0.00397 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00350 0.00000 61 9 B 1S 0.00064 -0.00117 -0.00364 0.00000 -0.00063 62 2S 0.00242 -0.01358 0.00118 0.00000 0.00236 63 2PX -0.01443 -0.03793 0.01955 0.00000 0.00386 64 2PY -0.02339 -0.01959 0.01315 0.00000 0.00144 65 2PZ 0.00000 0.00000 0.00000 0.00933 0.00000 66 3S 0.01410 -0.00149 0.00006 0.00000 0.00178 67 3PX -0.00079 -0.00811 0.01025 0.00000 0.00300 68 3PY 0.00126 0.00371 -0.00005 0.00000 -0.00234 69 3PZ 0.00000 0.00000 0.00000 0.00405 0.00000 70 4XX -0.00365 -0.00194 0.00163 0.00000 0.00041 71 4YY 0.00340 0.00154 -0.00181 0.00000 -0.00072 72 4ZZ 0.00050 0.00116 -0.00019 0.00000 -0.00011 73 4XY -0.00019 -0.00380 0.00064 0.00000 -0.00039 74 4XZ 0.00000 0.00000 0.00000 0.00502 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00169 0.00000 76 10 N 1S 0.00422 -0.00226 0.00132 0.00000 -0.00815 77 2S -0.01332 0.00399 -0.00389 0.00000 0.01797 78 2PX 0.05763 0.00075 0.08170 0.00000 0.00468 79 2PY -0.05243 0.02555 0.00577 0.00000 -0.02542 80 2PZ 0.00000 0.00000 0.00000 0.09128 0.00000 81 3S -0.01799 0.00652 -0.00645 0.00000 0.01719 82 3PX 0.02541 0.00512 0.03115 0.00000 0.00107 83 3PY -0.02806 0.00841 0.00051 0.00000 -0.01141 84 3PZ 0.00000 0.00000 0.00000 0.06623 0.00000 85 4XX 0.00406 0.00032 0.00110 0.00000 0.00054 86 4YY -0.00280 0.00036 -0.00062 0.00000 -0.00129 87 4ZZ 0.00057 -0.00067 0.00004 0.00000 -0.00024 88 4XY -0.00106 -0.00025 -0.00021 0.00000 0.00030 89 4XZ 0.00000 0.00000 0.00000 0.00129 0.00000 90 4YZ 0.00000 0.00000 0.00000 -0.00086 0.00000 91 11 N 1S 0.00422 0.00001 -0.00261 0.00000 0.00587 92 2S -0.01332 -0.00137 0.00540 0.00000 -0.01257 93 2PX -0.01659 0.05095 -0.00343 0.00000 -0.00333 94 2PY 0.07612 0.05271 -0.04444 0.00000 -0.02170 95 2PZ 0.00000 0.00000 0.00000 0.09128 0.00000 96 3S -0.01799 -0.00233 0.00887 0.00000 -0.01439 97 3PX -0.01159 0.01879 0.00052 0.00000 -0.00129 98 3PY 0.03604 0.02325 -0.01316 0.00000 -0.00917 99 3PZ 0.00000 0.00000 0.00000 0.06623 0.00000 100 4XX -0.00188 -0.00022 0.00031 0.00000 0.00046 101 4YY 0.00314 0.00097 0.00003 0.00000 0.00030 102 4ZZ 0.00057 -0.00030 -0.00060 0.00000 0.00021 103 4XY 0.00290 0.00059 -0.00050 0.00000 -0.00016 104 4XZ 0.00000 0.00000 0.00000 -0.00010 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00155 0.00000 106 12 N 1S 0.00056 -0.00135 -0.00078 0.00000 0.00009 107 2S -0.00030 0.00364 0.00210 0.00000 -0.00037 108 2PX -0.00940 0.01644 -0.00189 0.00000 0.00086 109 2PY -0.00543 -0.00189 0.01861 0.00000 -0.00178 110 2PZ 0.00000 0.00000 0.00000 -0.04494 0.00000 111 3S -0.01693 0.00202 0.00117 0.00000 -0.00026 112 3PX -0.00683 0.00448 0.00237 0.00000 0.00083 113 3PY -0.00394 0.00237 0.00174 0.00000 -0.00246 114 3PZ 0.00000 0.00000 0.00000 -0.04129 0.00000 115 4XX -0.00004 -0.00114 0.00034 0.00000 0.00008 116 4YY 0.00106 0.00049 -0.00072 0.00000 0.00007 117 4ZZ 0.00020 0.00042 0.00024 0.00000 -0.00005 118 4XY -0.00110 -0.00048 -0.00095 0.00000 0.00030 119 4XZ 0.00000 0.00000 0.00000 0.00072 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00042 0.00000 41 42 43 44 45 41 4YY 0.00350 42 4ZZ -0.00041 0.00100 43 4XY 0.00047 0.00041 0.00347 44 4XZ 0.00000 0.00000 0.00000 0.00092 45 4YZ 0.00000 0.00000 0.00000 -0.00045 0.00145 46 8 B 1S 0.00164 -0.00038 -0.00201 0.00000 0.00000 47 2S -0.00308 0.00112 0.00477 0.00000 0.00000 48 2PX -0.00691 0.00103 0.00710 0.00000 0.00000 49 2PY -0.00188 0.00123 0.00446 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 -0.00729 0.00588 51 3S -0.00174 0.00050 0.00362 0.00000 0.00000 52 3PX -0.00114 -0.00041 -0.00005 0.00000 0.00000 53 3PY 0.00140 0.00111 0.00418 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 -0.00397 0.00350 55 4XX -0.00101 -0.00044 -0.00054 0.00000 0.00000 56 4YY 0.00072 0.00020 0.00018 0.00000 0.00000 57 4ZZ 0.00020 -0.00002 -0.00021 0.00000 0.00000 58 4XY -0.00018 0.00021 0.00048 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 -0.00092 0.00043 60 4YZ 0.00000 0.00000 0.00000 -0.00043 0.00034 61 9 B 1S 0.00086 -0.00038 -0.00253 0.00000 0.00000 62 2S -0.00108 0.00112 0.00610 0.00000 0.00000 63 2PX -0.00051 0.00158 0.01046 0.00000 0.00000 64 2PY 0.00265 0.00028 0.00905 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00145 -0.00926 66 3S -0.00203 0.00050 0.00343 0.00000 0.00000 67 3PX -0.00304 0.00075 0.00114 0.00000 0.00000 68 3PY 0.00277 -0.00091 0.00084 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00105 -0.00519 70 4XX -0.00017 0.00020 0.00014 0.00000 0.00000 71 4YY 0.00092 -0.00044 0.00018 0.00000 0.00000 72 4ZZ -0.00013 -0.00002 -0.00043 0.00000 0.00000 73 4XY 0.00109 -0.00022 0.00124 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00002 -0.00098 75 4YZ 0.00000 0.00000 0.00000 -0.00012 -0.00061 76 10 N 1S 0.00302 0.00298 0.00753 0.00000 0.00000 77 2S -0.00639 -0.00617 -0.01635 0.00000 0.00000 78 2PX -0.00248 -0.00956 -0.02636 0.00000 0.00000 79 2PY 0.01885 0.00482 0.00024 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 -0.02277 0.01368 81 3S -0.00559 -0.00641 -0.01932 0.00000 0.00000 82 3PX -0.00001 -0.00432 -0.01179 0.00000 0.00000 83 3PY 0.00836 0.00223 0.00006 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 -0.01702 0.01135 85 4XX -0.00047 -0.00008 0.00058 0.00000 0.00000 86 4YY 0.00107 0.00014 0.00008 0.00000 0.00000 87 4ZZ -0.00012 0.00019 0.00048 0.00000 0.00000 88 4XY -0.00042 0.00026 0.00032 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00001 -0.00025 90 4YZ 0.00000 0.00000 0.00000 0.00014 0.00008 91 11 N 1S -0.01101 0.00298 -0.00182 0.00000 0.00000 92 2S 0.02415 -0.00617 0.00400 0.00000 0.00000 93 2PX -0.00125 -0.00060 -0.02386 0.00000 0.00000 94 2PY 0.02690 -0.01069 0.00269 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00046 -0.02656 96 3S 0.02599 -0.00641 0.00173 0.00000 0.00000 97 3PX -0.00082 -0.00023 -0.01121 0.00000 0.00000 98 3PY 0.01160 -0.00485 0.00029 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00131 -0.02042 100 4XX -0.00070 0.00028 -0.00027 0.00000 0.00000 101 4YY -0.00021 -0.00022 -0.00009 0.00000 0.00000 102 4ZZ -0.00057 0.00019 0.00018 0.00000 0.00000 103 4XY 0.00024 0.00002 0.00123 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00001 0.00014 105 4YZ 0.00000 0.00000 0.00000 -0.00025 0.00007 106 12 N 1S -0.00010 -0.00012 0.00019 0.00000 0.00000 107 2S 0.00036 0.00010 -0.00073 0.00000 0.00000 108 2PX -0.00145 0.00063 -0.00032 0.00000 0.00000 109 2PY 0.00144 0.00037 0.00133 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 -0.00012 -0.00007 111 3S -0.00054 0.00215 0.00028 0.00000 0.00000 112 3PX -0.00152 0.00072 -0.00104 0.00000 0.00000 113 3PY 0.00206 0.00042 0.00136 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00085 0.00049 115 4XX 0.00010 -0.00006 0.00027 0.00000 0.00000 116 4YY -0.00006 -0.00010 -0.00016 0.00000 0.00000 117 4ZZ 0.00002 -0.00004 -0.00007 0.00000 0.00000 118 4XY -0.00014 0.00004 0.00024 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 -0.00001 -0.00026 120 4YZ 0.00000 0.00000 0.00000 -0.00026 0.00029 46 47 48 49 50 46 8 B 1S 2.04689 47 2S -0.01024 0.20678 48 2PX 0.01008 -0.00136 0.31592 49 2PY -0.00582 0.00079 -0.00952 0.30493 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.10987 51 3S -0.08816 0.10876 -0.04036 0.02330 0.00000 52 3PX 0.02852 -0.04365 0.04560 0.00812 0.00000 53 3PY -0.01647 0.02520 0.00812 0.05498 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.06059 55 4XX -0.02058 0.00330 0.00607 0.02369 0.00000 56 4YY -0.02053 0.00476 -0.00273 -0.02563 0.00000 57 4ZZ -0.01325 -0.01271 -0.00462 0.00267 0.00000 58 4XY 0.00005 0.00145 0.02261 0.00508 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00707 60 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00408 61 9 B 1S -0.00307 0.00813 0.00194 -0.01606 0.00000 62 2S 0.00813 -0.01727 -0.00377 0.03573 0.00000 63 2PX -0.01294 0.02906 0.00629 -0.05141 0.00000 64 2PY 0.00971 -0.02113 0.00427 0.03351 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.02058 66 3S 0.00064 0.00242 -0.01304 0.02419 0.00000 67 3PX -0.00256 0.00781 0.00040 -0.04168 0.00000 68 3PY 0.00283 0.01117 -0.00254 -0.02518 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00933 70 4XX 0.00239 -0.00479 -0.00021 0.00851 0.00000 71 4YY -0.00215 0.00607 0.00208 -0.01345 0.00000 72 4ZZ -0.00038 0.00112 -0.00054 -0.00151 0.00000 73 4XY 0.00052 -0.00133 -0.00292 0.00521 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00874 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00337 76 10 N 1S 0.01774 -0.02448 -0.05602 -0.02820 0.00000 77 2S -0.03362 0.04708 0.12060 0.06076 0.00000 78 2PX 0.07805 -0.14103 -0.23871 -0.14475 0.00000 79 2PY 0.04177 -0.07093 -0.13018 -0.05183 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.16653 81 3S -0.04313 0.04675 0.13001 0.04502 0.00000 82 3PX 0.04014 -0.06392 -0.09780 -0.04779 0.00000 83 3PY 0.02888 -0.03712 -0.04810 -0.02854 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.12035 85 4XX -0.00209 0.00379 -0.00369 0.00508 0.00000 86 4YY 0.00176 -0.00323 -0.00202 -0.00782 0.00000 87 4ZZ 0.00196 -0.00153 -0.00210 -0.00048 0.00000 88 4XY -0.00129 0.00321 0.00429 -0.00298 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00225 90 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00164 91 11 N 1S -0.00266 0.00622 0.00568 -0.00328 0.00000 92 2S 0.00632 -0.01021 -0.01092 0.00630 0.00000 93 2PX -0.00632 0.00996 0.00636 -0.01689 0.00000 94 2PY 0.00365 -0.00575 -0.01689 -0.01315 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 -0.07075 96 3S 0.00985 -0.04039 -0.03768 0.02175 0.00000 97 3PX -0.00278 0.01087 -0.00292 -0.01998 0.00000 98 3PY 0.00160 -0.00628 -0.01998 -0.02599 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 -0.06694 100 4XX 0.00049 0.00045 0.00158 0.00098 0.00000 101 4YY -0.00001 0.00161 0.00088 -0.00240 0.00000 102 4ZZ 0.00018 0.00098 0.00002 -0.00001 0.00000 103 4XY -0.00050 0.00116 0.00149 0.00040 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00138 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00080 106 12 N 1S 0.01774 -0.02448 -0.00359 0.06262 0.00000 107 2S -0.03362 0.04708 0.00768 -0.13482 0.00000 108 2PX 0.00285 -0.00908 0.02050 0.01947 0.00000 109 2PY -0.08848 0.15760 0.00491 -0.31104 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.16653 111 3S -0.04313 0.04675 0.02601 -0.13510 0.00000 112 3PX -0.00494 0.00019 -0.00434 0.00586 0.00000 113 3PY -0.04921 0.07391 0.00618 -0.12201 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.12035 115 4XX 0.00176 -0.00389 -0.00079 0.00607 0.00000 116 4YY -0.00210 0.00444 0.00030 0.00023 0.00000 117 4ZZ 0.00196 -0.00153 -0.00063 0.00206 0.00000 118 4XY 0.00128 -0.00190 0.00837 0.00139 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00030 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00277 51 52 53 54 55 51 3S 0.07624 52 3PX -0.02569 0.02302 53 3PY 0.01483 -0.00212 0.02057 54 3PZ 0.00000 0.00000 0.00000 0.03348 55 4XX 0.00383 0.00133 0.00252 0.00000 0.00350 56 4YY 0.00022 -0.00246 -0.00187 0.00000 -0.00263 57 4ZZ -0.00488 0.00195 -0.00113 0.00000 0.00000 58 4XY -0.00361 0.00000 0.00219 0.00000 0.00046 59 4XZ 0.00000 0.00000 0.00000 0.00385 0.00000 60 4YZ 0.00000 0.00000 0.00000 -0.00222 0.00000 61 9 B 1S 0.00064 0.00117 -0.00364 0.00000 -0.00063 62 2S 0.00242 0.01358 0.00118 0.00000 0.00236 63 2PX 0.01443 -0.03793 -0.01955 0.00000 -0.00386 64 2PY -0.02339 0.01959 0.01315 0.00000 0.00144 65 2PZ 0.00000 0.00000 0.00000 0.00933 0.00000 66 3S 0.01410 0.00149 0.00006 0.00000 0.00178 67 3PX 0.00079 -0.00811 -0.01025 0.00000 -0.00300 68 3PY 0.00126 -0.00371 -0.00005 0.00000 -0.00234 69 3PZ 0.00000 0.00000 0.00000 0.00405 0.00000 70 4XX -0.00365 0.00194 0.00163 0.00000 0.00041 71 4YY 0.00340 -0.00154 -0.00181 0.00000 -0.00072 72 4ZZ 0.00050 -0.00116 -0.00019 0.00000 -0.00011 73 4XY 0.00019 -0.00380 -0.00064 0.00000 0.00039 74 4XZ 0.00000 0.00000 0.00000 -0.00502 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00169 0.00000 76 10 N 1S 0.00422 0.00226 0.00132 0.00000 -0.00815 77 2S -0.01332 -0.00399 -0.00389 0.00000 0.01797 78 2PX -0.05763 0.00075 -0.08170 0.00000 -0.00468 79 2PY -0.05243 -0.02555 0.00577 0.00000 -0.02542 80 2PZ 0.00000 0.00000 0.00000 0.09128 0.00000 81 3S -0.01799 -0.00652 -0.00645 0.00000 0.01719 82 3PX -0.02541 0.00512 -0.03115 0.00000 -0.00107 83 3PY -0.02806 -0.00841 0.00051 0.00000 -0.01141 84 3PZ 0.00000 0.00000 0.00000 0.06623 0.00000 85 4XX 0.00406 -0.00032 0.00110 0.00000 0.00054 86 4YY -0.00280 -0.00036 -0.00062 0.00000 -0.00129 87 4ZZ 0.00057 0.00067 0.00004 0.00000 -0.00024 88 4XY 0.00106 -0.00025 0.00021 0.00000 -0.00030 89 4XZ 0.00000 0.00000 0.00000 -0.00129 0.00000 90 4YZ 0.00000 0.00000 0.00000 -0.00086 0.00000 91 11 N 1S 0.00056 0.00135 -0.00078 0.00000 0.00009 92 2S -0.00030 -0.00364 0.00210 0.00000 -0.00037 93 2PX 0.00940 0.01644 0.00189 0.00000 -0.00086 94 2PY -0.00543 0.00189 0.01861 0.00000 -0.00178 95 2PZ 0.00000 0.00000 0.00000 -0.04494 0.00000 96 3S -0.01693 -0.00202 0.00117 0.00000 -0.00026 97 3PX 0.00683 0.00448 -0.00237 0.00000 -0.00083 98 3PY -0.00394 -0.00237 0.00174 0.00000 -0.00246 99 3PZ 0.00000 0.00000 0.00000 -0.04129 0.00000 100 4XX -0.00004 0.00114 0.00034 0.00000 0.00008 101 4YY 0.00106 -0.00049 -0.00072 0.00000 0.00007 102 4ZZ 0.00020 -0.00042 0.00024 0.00000 -0.00005 103 4XY 0.00110 -0.00048 0.00095 0.00000 -0.00030 104 4XZ 0.00000 0.00000 0.00000 -0.00072 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00042 0.00000 106 12 N 1S 0.00422 -0.00001 -0.00261 0.00000 0.00587 107 2S -0.01332 0.00137 0.00540 0.00000 -0.01257 108 2PX 0.01659 0.05095 0.00343 0.00000 0.00333 109 2PY 0.07612 -0.05271 -0.04444 0.00000 -0.02170 110 2PZ 0.00000 0.00000 0.00000 0.09128 0.00000 111 3S -0.01799 0.00233 0.00887 0.00000 -0.01439 112 3PX 0.01159 0.01879 -0.00052 0.00000 0.00129 113 3PY 0.03604 -0.02325 -0.01316 0.00000 -0.00917 114 3PZ 0.00000 0.00000 0.00000 0.06623 0.00000 115 4XX -0.00188 0.00022 0.00031 0.00000 0.00046 116 4YY 0.00314 -0.00097 0.00003 0.00000 0.00030 117 4ZZ 0.00057 0.00030 -0.00060 0.00000 0.00021 118 4XY -0.00290 0.00059 0.00050 0.00000 0.00016 119 4XZ 0.00000 0.00000 0.00000 0.00010 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00155 0.00000 56 57 58 59 60 56 4YY 0.00350 57 4ZZ -0.00041 0.00100 58 4XY -0.00047 -0.00041 0.00347 59 4XZ 0.00000 0.00000 0.00000 0.00092 60 4YZ 0.00000 0.00000 0.00000 0.00045 0.00145 61 9 B 1S 0.00086 -0.00038 0.00253 0.00000 0.00000 62 2S -0.00108 0.00112 -0.00610 0.00000 0.00000 63 2PX 0.00051 -0.00158 0.01046 0.00000 0.00000 64 2PY 0.00265 0.00028 -0.00905 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 -0.00145 -0.00926 66 3S -0.00203 0.00050 -0.00343 0.00000 0.00000 67 3PX 0.00304 -0.00075 0.00114 0.00000 0.00000 68 3PY 0.00277 -0.00091 -0.00084 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 -0.00105 -0.00519 70 4XX -0.00017 0.00020 -0.00014 0.00000 0.00000 71 4YY 0.00092 -0.00044 -0.00018 0.00000 0.00000 72 4ZZ -0.00013 -0.00002 0.00043 0.00000 0.00000 73 4XY -0.00109 0.00022 0.00124 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00002 0.00098 75 4YZ 0.00000 0.00000 0.00000 0.00012 -0.00061 76 10 N 1S 0.00302 0.00298 -0.00753 0.00000 0.00000 77 2S -0.00639 -0.00617 0.01635 0.00000 0.00000 78 2PX 0.00248 0.00956 -0.02636 0.00000 0.00000 79 2PY 0.01885 0.00482 -0.00024 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.02277 0.01368 81 3S -0.00559 -0.00641 0.01932 0.00000 0.00000 82 3PX 0.00001 0.00432 -0.01179 0.00000 0.00000 83 3PY 0.00836 0.00223 -0.00006 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.01702 0.01135 85 4XX -0.00047 -0.00008 -0.00058 0.00000 0.00000 86 4YY 0.00107 0.00014 -0.00008 0.00000 0.00000 87 4ZZ -0.00012 0.00019 -0.00048 0.00000 0.00000 88 4XY 0.00042 -0.00026 0.00032 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00001 0.00025 90 4YZ 0.00000 0.00000 0.00000 -0.00014 0.00008 91 11 N 1S -0.00010 -0.00012 -0.00019 0.00000 0.00000 92 2S 0.00036 0.00010 0.00073 0.00000 0.00000 93 2PX 0.00145 -0.00063 -0.00032 0.00000 0.00000 94 2PY 0.00144 0.00037 -0.00133 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00012 -0.00007 96 3S -0.00054 0.00215 -0.00028 0.00000 0.00000 97 3PX 0.00152 -0.00072 -0.00104 0.00000 0.00000 98 3PY 0.00206 0.00042 -0.00136 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 -0.00085 0.00049 100 4XX 0.00010 -0.00006 -0.00027 0.00000 0.00000 101 4YY -0.00006 -0.00010 0.00016 0.00000 0.00000 102 4ZZ 0.00002 -0.00004 0.00007 0.00000 0.00000 103 4XY 0.00014 -0.00004 0.00024 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00026 105 4YZ 0.00000 0.00000 0.00000 0.00026 0.00029 106 12 N 1S -0.01101 0.00298 0.00182 0.00000 0.00000 107 2S 0.02415 -0.00617 -0.00400 0.00000 0.00000 108 2PX 0.00125 0.00060 -0.02386 0.00000 0.00000 109 2PY 0.02690 -0.01069 -0.00269 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 -0.00046 -0.02656 111 3S 0.02599 -0.00641 -0.00173 0.00000 0.00000 112 3PX 0.00082 0.00023 -0.01121 0.00000 0.00000 113 3PY 0.01160 -0.00485 -0.00029 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 -0.00131 -0.02042 115 4XX -0.00070 0.00028 0.00027 0.00000 0.00000 116 4YY -0.00021 -0.00022 0.00009 0.00000 0.00000 117 4ZZ -0.00057 0.00019 -0.00018 0.00000 0.00000 118 4XY -0.00024 -0.00002 0.00123 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00001 -0.00014 120 4YZ 0.00000 0.00000 0.00000 0.00025 0.00007 61 62 63 64 65 61 9 B 1S 2.04689 62 2S -0.01024 0.20678 63 2PX 0.00000 0.00000 0.29944 64 2PY 0.01164 -0.00157 0.00000 0.32142 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.10987 66 3S -0.08816 0.10876 0.00000 -0.04660 0.00000 67 3PX 0.00000 0.00000 0.05966 0.00000 0.00000 68 3PY 0.03293 -0.05041 0.00000 0.04091 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.06059 70 4XX -0.02050 0.00548 0.00000 0.01897 0.00000 71 4YY -0.02061 0.00258 0.00000 -0.01511 0.00000 72 4ZZ -0.01325 -0.01271 0.00000 -0.00533 0.00000 73 4XY 0.00000 0.00000 0.03141 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 0.00817 76 10 N 1S -0.00266 0.00622 0.00000 0.00656 0.00000 77 2S 0.00632 -0.01021 0.00000 -0.01261 0.00000 78 2PX 0.00000 0.00000 -0.02290 0.00000 0.00000 79 2PY -0.00730 0.01151 0.00000 0.01611 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 -0.07075 81 3S 0.00985 -0.04039 0.00000 -0.04351 0.00000 82 3PX 0.00000 0.00000 -0.03753 0.00000 0.00000 83 3PY -0.00321 0.01256 0.00000 0.00861 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 -0.06694 85 4XX -0.00026 0.00219 0.00000 0.00251 0.00000 86 4YY 0.00074 -0.00013 0.00000 0.00033 0.00000 87 4ZZ 0.00018 0.00098 0.00000 0.00002 0.00000 88 4XY 0.00000 0.00000 0.00219 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 -0.00159 91 11 N 1S 0.01774 -0.02448 -0.05244 -0.03442 0.00000 92 2S -0.03362 0.04708 0.11292 0.07406 0.00000 93 2PX 0.07520 -0.13194 -0.21760 -0.14237 0.00000 94 2PY 0.04671 -0.08667 -0.15694 -0.07294 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.16653 96 3S -0.04313 0.04675 0.10399 0.09008 0.00000 97 3PX 0.04509 -0.06410 -0.08738 -0.05412 0.00000 98 3PY 0.02032 -0.03679 -0.05381 -0.03897 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.12035 100 4XX -0.00017 0.00093 -0.00552 0.00409 0.00000 101 4YY -0.00017 -0.00038 0.00030 -0.00767 0.00000 102 4ZZ 0.00196 -0.00153 -0.00147 -0.00158 0.00000 103 4XY -0.00257 0.00512 0.00495 -0.00135 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00255 105 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00113 106 12 N 1S 0.01774 -0.02448 0.05244 -0.03442 0.00000 107 2S -0.03362 0.04708 -0.11292 0.07406 0.00000 108 2PX -0.07520 0.13194 -0.21760 0.14237 0.00000 109 2PY 0.04671 -0.08667 0.15694 -0.07294 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.16653 111 3S -0.04313 0.04675 -0.10399 0.09008 0.00000 112 3PX -0.04509 0.06410 -0.08738 0.05412 0.00000 113 3PY 0.02032 -0.03679 0.05381 -0.03897 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.12035 115 4XX -0.00017 0.00093 0.00552 0.00409 0.00000 116 4YY -0.00017 -0.00038 -0.00030 -0.00767 0.00000 117 4ZZ 0.00196 -0.00153 0.00147 -0.00158 0.00000 118 4XY 0.00257 -0.00512 0.00495 0.00135 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00255 120 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00113 66 67 68 69 70 66 3S 0.07624 67 3PX 0.00000 0.01935 68 3PY -0.02966 0.00000 0.02424 69 3PZ 0.00000 0.00000 0.00000 0.03348 70 4XX -0.00159 0.00000 -0.00174 0.00000 0.00280 71 4YY 0.00563 0.00000 0.00044 0.00000 -0.00194 72 4ZZ -0.00488 0.00000 0.00226 0.00000 -0.00062 73 4XY 0.00000 0.00380 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 0.00444 0.00000 76 10 N 1S 0.00056 0.00000 0.00156 0.00000 -0.00020 77 2S -0.00030 0.00000 -0.00420 0.00000 0.00073 78 2PX 0.00000 0.01970 0.00000 0.00000 0.00000 79 2PY 0.01085 0.00000 0.01535 0.00000 0.00073 80 2PZ 0.00000 0.00000 0.00000 -0.04494 0.00000 81 3S -0.01693 0.00000 -0.00234 0.00000 -0.00068 82 3PX 0.00000 0.00037 0.00000 0.00000 0.00000 83 3PY 0.00789 0.00000 0.00585 0.00000 0.00018 84 3PZ 0.00000 0.00000 0.00000 -0.04129 0.00000 85 4XX 0.00161 0.00000 -0.00051 0.00000 0.00020 86 4YY -0.00058 0.00000 0.00126 0.00000 -0.00021 87 4ZZ 0.00020 0.00000 -0.00049 0.00000 0.00006 88 4XY 0.00000 0.00116 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 -0.00083 0.00000 91 11 N 1S 0.00422 0.00227 0.00129 0.00000 -0.00543 92 2S -0.01332 -0.00536 -0.00152 0.00000 0.01196 93 2PX -0.07422 -0.04193 -0.00091 0.00000 -0.00296 94 2PY -0.02369 -0.05706 0.04844 0.00000 -0.02033 95 2PZ 0.00000 0.00000 0.00000 0.09128 0.00000 96 3S -0.01799 -0.00884 -0.00242 0.00000 0.01460 97 3PX -0.03700 -0.01547 0.00347 0.00000 -0.00163 98 3PY -0.00798 -0.01926 0.02109 0.00000 -0.00957 99 3PZ 0.00000 0.00000 0.00000 0.06623 0.00000 100 4XX -0.00029 -0.00030 -0.00044 0.00000 0.00052 101 4YY 0.00155 0.00038 -0.00038 0.00000 -0.00075 102 4ZZ 0.00057 0.00037 0.00056 0.00000 -0.00051 103 4XY 0.00396 0.00078 -0.00058 0.00000 -0.00029 104 4XZ 0.00000 0.00000 0.00000 -0.00139 0.00000 105 4YZ 0.00000 0.00000 0.00000 -0.00069 0.00000 106 12 N 1S 0.00422 -0.00227 0.00129 0.00000 -0.00543 107 2S -0.01332 0.00536 -0.00152 0.00000 0.01196 108 2PX 0.07422 -0.04193 0.00091 0.00000 0.00296 109 2PY -0.02369 0.05706 0.04844 0.00000 -0.02033 110 2PZ 0.00000 0.00000 0.00000 0.09128 0.00000 111 3S -0.01799 0.00884 -0.00242 0.00000 0.01460 112 3PX 0.03700 -0.01547 -0.00347 0.00000 0.00163 113 3PY -0.00798 0.01926 0.02109 0.00000 -0.00957 114 3PZ 0.00000 0.00000 0.00000 0.06623 0.00000 115 4XX -0.00029 0.00030 -0.00044 0.00000 0.00052 116 4YY 0.00155 -0.00038 -0.00038 0.00000 -0.00075 117 4ZZ 0.00057 -0.00037 0.00056 0.00000 -0.00051 118 4XY -0.00396 0.00078 0.00058 0.00000 0.00029 119 4XZ 0.00000 0.00000 0.00000 0.00139 0.00000 120 4YZ 0.00000 0.00000 0.00000 -0.00069 0.00000 71 72 73 74 75 71 4YY 0.00281 72 4ZZ 0.00020 0.00100 73 4XY 0.00000 0.00000 0.00440 74 4XZ 0.00000 0.00000 0.00000 0.00171 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00066 76 10 N 1S 0.00019 -0.00012 0.00000 0.00000 0.00000 77 2S -0.00074 0.00010 0.00000 0.00000 0.00000 78 2PX 0.00000 0.00000 -0.00263 0.00000 0.00000 79 2PY -0.00005 -0.00073 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00014 81 3S -0.00012 0.00215 0.00000 0.00000 0.00000 82 3PX 0.00000 0.00000 -0.00340 0.00000 0.00000 83 3PY 0.00063 -0.00084 0.00000 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00099 85 4XX -0.00027 -0.00012 0.00000 0.00000 0.00000 86 4YY 0.00048 -0.00005 0.00000 0.00000 0.00000 87 4ZZ -0.00009 -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 0.00044 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00016 91 11 N 1S 0.00029 0.00298 -0.00935 0.00000 0.00000 92 2S -0.00039 -0.00617 0.02036 0.00000 0.00000 93 2PX -0.00383 0.00896 -0.02765 0.00000 0.00000 94 2PY 0.02170 0.00586 -0.00339 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.02323 0.01288 96 3S -0.00300 -0.00641 0.02105 0.00000 0.00000 97 3PX -0.00153 0.00409 -0.01180 0.00000 0.00000 98 3PY 0.01018 0.00263 -0.00061 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.01834 0.00907 100 4XX -0.00058 -0.00011 -0.00101 0.00000 0.00000 101 4YY 0.00065 0.00017 0.00000 0.00000 0.00000 102 4ZZ 0.00015 0.00019 -0.00030 0.00000 0.00000 103 4XY 0.00050 -0.00024 0.00061 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00011 -0.00020 105 4YZ 0.00000 0.00000 0.00000 0.00019 -0.00002 106 12 N 1S 0.00029 0.00298 0.00935 0.00000 0.00000 107 2S -0.00039 -0.00617 -0.02036 0.00000 0.00000 108 2PX 0.00383 -0.00896 -0.02765 0.00000 0.00000 109 2PY 0.02170 0.00586 0.00339 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 -0.02323 0.01288 111 3S -0.00300 -0.00641 -0.02105 0.00000 0.00000 112 3PX 0.00153 -0.00409 -0.01180 0.00000 0.00000 113 3PY 0.01018 0.00263 0.00061 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 -0.01834 0.00907 115 4XX -0.00058 -0.00011 0.00101 0.00000 0.00000 116 4YY 0.00065 0.00017 0.00000 0.00000 0.00000 117 4ZZ 0.00015 0.00019 0.00030 0.00000 0.00000 118 4XY -0.00050 0.00024 0.00061 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00011 0.00020 120 4YZ 0.00000 0.00000 0.00000 -0.00019 -0.00002 76 77 78 79 80 76 10 N 1S 2.06025 77 2S -0.11558 0.38289 78 2PX 0.00000 0.00000 0.55383 79 2PY 0.01078 -0.02367 0.00000 0.49045 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.57227 81 3S -0.18121 0.39144 0.00000 -0.02618 0.00000 82 3PX 0.00000 0.00000 0.22753 0.00000 0.00000 83 3PY 0.00450 -0.01044 0.00000 0.21451 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.43241 85 4XX -0.01528 -0.00461 0.00000 -0.00845 0.00000 86 4YY -0.01435 -0.00542 0.00000 0.01526 0.00000 87 4ZZ -0.01098 -0.01247 0.00000 -0.00495 0.00000 88 4XY 0.00000 0.00000 -0.00611 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 -0.00292 91 11 N 1S -0.00317 0.00720 0.00517 -0.01266 0.00000 92 2S 0.00720 -0.01574 -0.01637 0.02811 0.00000 93 2PX -0.00838 0.01616 0.01752 -0.01586 0.00000 94 2PY 0.01080 -0.02824 -0.01915 0.03774 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 -0.05834 96 3S 0.00588 -0.01319 0.01923 0.05888 0.00000 97 3PX -0.00433 0.00872 0.01939 -0.00884 0.00000 98 3PY 0.00397 -0.01134 0.01936 0.02989 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 -0.06532 100 4XX -0.00031 0.00065 -0.00079 -0.00099 0.00000 101 4YY -0.00121 0.00220 0.00202 -0.00375 0.00000 102 4ZZ 0.00012 -0.00015 -0.00130 0.00038 0.00000 103 4XY 0.00175 -0.00360 -0.00702 0.00305 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00059 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00657 106 12 N 1S -0.00317 0.00720 -0.00517 -0.01266 0.00000 107 2S 0.00720 -0.01574 0.01637 0.02811 0.00000 108 2PX 0.00838 -0.01616 0.01752 0.01586 0.00000 109 2PY 0.01080 -0.02824 0.01915 0.03774 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 -0.05834 111 3S 0.00588 -0.01319 -0.01923 0.05888 0.00000 112 3PX 0.00433 -0.00872 0.01939 0.00884 0.00000 113 3PY 0.00397 -0.01134 -0.01936 0.02989 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 -0.06532 115 4XX -0.00031 0.00065 0.00079 -0.00099 0.00000 116 4YY -0.00121 0.00220 -0.00202 -0.00375 0.00000 117 4ZZ 0.00012 -0.00015 0.00130 0.00038 0.00000 118 4XY -0.00175 0.00360 -0.00702 -0.00305 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00059 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00657 81 82 83 84 85 81 3S 0.41249 82 3PX 0.00000 0.09707 83 3PY -0.01225 0.00000 0.09539 84 3PZ 0.00000 0.00000 0.00000 0.32853 85 4XX -0.00542 0.00000 -0.00420 0.00000 0.00075 86 4YY -0.00450 0.00000 0.00711 0.00000 -0.00033 87 4ZZ -0.01232 0.00000 -0.00211 0.00000 0.00036 88 4XY 0.00000 -0.00295 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 -0.00195 0.00000 91 11 N 1S 0.00588 0.00128 -0.00573 0.00000 0.00033 92 2S -0.01319 -0.00546 0.01322 0.00000 -0.00089 93 2PX 0.06061 0.03182 -0.01602 0.00000 -0.00264 94 2PY -0.01279 0.01219 0.01746 0.00000 -0.00304 95 2PZ 0.00000 0.00000 0.00000 -0.06532 0.00000 96 3S -0.01043 0.01043 0.02658 0.00000 -0.00156 97 3PX 0.02823 0.01765 -0.00755 0.00000 -0.00132 98 3PY -0.00426 0.01494 0.01339 0.00000 -0.00155 99 3PZ 0.00000 0.00000 0.00000 -0.06432 0.00000 100 4XX 0.00019 0.00000 -0.00045 0.00000 0.00007 101 4YY 0.00268 0.00071 -0.00172 0.00000 0.00004 102 4ZZ -0.00045 -0.00080 0.00019 0.00000 0.00002 103 4XY -0.00482 -0.00338 0.00138 0.00000 0.00016 104 4XZ 0.00000 0.00000 0.00000 0.00078 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00501 0.00000 106 12 N 1S 0.00588 -0.00128 -0.00573 0.00000 0.00033 107 2S -0.01319 0.00546 0.01322 0.00000 -0.00089 108 2PX -0.06061 0.03182 0.01602 0.00000 0.00264 109 2PY -0.01279 -0.01219 0.01746 0.00000 -0.00304 110 2PZ 0.00000 0.00000 0.00000 -0.06532 0.00000 111 3S -0.01043 -0.01043 0.02658 0.00000 -0.00156 112 3PX -0.02823 0.01765 0.00755 0.00000 0.00132 113 3PY -0.00426 -0.01494 0.01339 0.00000 -0.00155 114 3PZ 0.00000 0.00000 0.00000 -0.06432 0.00000 115 4XX 0.00019 0.00000 -0.00045 0.00000 0.00007 116 4YY 0.00268 -0.00071 -0.00172 0.00000 0.00004 117 4ZZ -0.00045 0.00080 0.00019 0.00000 0.00002 118 4XY 0.00482 -0.00338 -0.00138 0.00000 -0.00016 119 4XZ 0.00000 0.00000 0.00000 -0.00078 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00501 0.00000 86 87 88 89 90 86 4YY 0.00093 87 4ZZ 0.00010 0.00060 88 4XY 0.00000 0.00000 0.00025 89 4XZ 0.00000 0.00000 0.00000 0.00011 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00005 91 11 N 1S -0.00185 0.00012 0.00132 0.00000 0.00000 92 2S 0.00374 -0.00015 -0.00257 0.00000 0.00000 93 2PX -0.00085 -0.00032 0.00006 0.00000 0.00000 94 2PY 0.00647 -0.00132 -0.00571 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00599 -0.00278 96 3S 0.00442 -0.00045 -0.00366 0.00000 0.00000 97 3PX -0.00020 -0.00023 0.00012 0.00000 0.00000 98 3PY 0.00325 -0.00079 -0.00243 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00473 -0.00183 100 4XX -0.00014 0.00002 0.00014 0.00000 0.00000 101 4YY -0.00012 -0.00005 0.00000 0.00000 0.00000 102 4ZZ -0.00004 0.00000 0.00007 0.00000 0.00000 103 4XY 0.00009 0.00006 0.00009 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00003 0.00004 105 4YZ 0.00000 0.00000 0.00000 0.00005 -0.00003 106 12 N 1S -0.00185 0.00012 -0.00132 0.00000 0.00000 107 2S 0.00374 -0.00015 0.00257 0.00000 0.00000 108 2PX 0.00085 0.00032 0.00006 0.00000 0.00000 109 2PY 0.00647 -0.00132 0.00571 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 -0.00599 -0.00278 111 3S 0.00442 -0.00045 0.00366 0.00000 0.00000 112 3PX 0.00020 0.00023 0.00012 0.00000 0.00000 113 3PY 0.00325 -0.00079 0.00243 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 -0.00473 -0.00183 115 4XX -0.00014 0.00002 -0.00014 0.00000 0.00000 116 4YY -0.00012 -0.00005 0.00000 0.00000 0.00000 117 4ZZ -0.00004 0.00000 -0.00007 0.00000 0.00000 118 4XY -0.00009 -0.00006 0.00009 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00003 -0.00004 120 4YZ 0.00000 0.00000 0.00000 -0.00005 -0.00003 91 92 93 94 95 91 11 N 1S 2.06025 92 2S -0.11558 0.38289 93 2PX 0.00933 -0.02050 0.50629 94 2PY -0.00539 0.01183 0.02744 0.53798 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.57227 96 3S -0.18121 0.39144 -0.02267 0.01309 0.00000 97 3PX 0.00390 -0.00904 0.21777 0.00564 0.00000 98 3PY -0.00225 0.00522 0.00564 0.22428 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.43241 100 4XX -0.01458 -0.00522 0.00579 -0.00863 0.00000 101 4YY -0.01505 -0.00481 0.00011 0.00523 0.00000 102 4ZZ -0.01098 -0.01247 -0.00428 0.00247 0.00000 103 4XY -0.00046 0.00040 -0.01179 0.00328 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00253 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00146 106 12 N 1S -0.00317 0.00720 -0.01354 0.00186 0.00000 107 2S 0.00720 -0.01574 0.03253 0.00012 0.00000 108 2PX 0.01354 -0.03253 0.04784 0.00164 0.00000 109 2PY 0.00186 0.00012 -0.00164 0.00741 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 -0.05834 111 3S 0.00588 -0.01319 0.04138 -0.04609 0.00000 112 3PX 0.00560 -0.01418 0.02271 -0.02128 0.00000 113 3PY 0.00176 -0.00188 0.00693 0.02657 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 -0.06532 115 4XX -0.00230 0.00451 -0.00793 -0.00303 0.00000 116 4YY 0.00078 -0.00166 0.00321 0.00433 0.00000 117 4ZZ 0.00012 -0.00015 0.00098 0.00094 0.00000 118 4XY -0.00043 0.00103 -0.00118 -0.00175 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00540 120 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00380 96 97 98 99 100 96 3S 0.41249 97 3PX -0.01061 0.09581 98 3PY 0.00612 0.00073 0.09665 99 3PZ 0.00000 0.00000 0.00000 0.32853 100 4XX -0.00473 0.00260 -0.00405 0.00000 0.00058 101 4YY -0.00519 -0.00009 0.00260 0.00000 -0.00003 102 4ZZ -0.01232 -0.00182 0.00105 0.00000 0.00016 103 4XY -0.00046 -0.00563 0.00155 0.00000 -0.00024 104 4XZ 0.00000 0.00000 0.00000 -0.00169 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00097 0.00000 106 12 N 1S 0.00588 -0.00560 0.00176 0.00000 -0.00230 107 2S -0.01319 0.01418 -0.00188 0.00000 0.00451 108 2PX -0.04138 0.02271 -0.00693 0.00000 0.00793 109 2PY -0.04609 0.02128 0.02657 0.00000 -0.00303 110 2PZ 0.00000 0.00000 0.00000 -0.06532 0.00000 111 3S -0.01043 0.01781 -0.02232 0.00000 0.00567 112 3PX -0.01781 0.01126 -0.01125 0.00000 0.00364 113 3PY -0.02232 0.01125 0.01979 0.00000 -0.00144 114 3PZ 0.00000 0.00000 0.00000 -0.06432 0.00000 115 4XX 0.00567 -0.00364 -0.00144 0.00000 -0.00014 116 4YY -0.00280 0.00141 0.00191 0.00000 -0.00013 117 4ZZ -0.00045 0.00057 0.00060 0.00000 -0.00008 118 4XY 0.00116 -0.00072 -0.00113 0.00000 -0.00008 119 4XZ 0.00000 0.00000 0.00000 0.00395 0.00000 120 4YZ 0.00000 0.00000 0.00000 -0.00318 0.00000 101 102 103 104 105 101 4YY 0.00049 102 4ZZ 0.00030 0.00060 103 4XY 0.00015 0.00013 0.00065 104 4XZ 0.00000 0.00000 0.00000 0.00007 105 4YZ 0.00000 0.00000 0.00000 0.00003 0.00010 106 12 N 1S 0.00078 0.00012 0.00043 0.00000 0.00000 107 2S -0.00166 -0.00015 -0.00103 0.00000 0.00000 108 2PX -0.00321 -0.00098 -0.00118 0.00000 0.00000 109 2PY 0.00433 0.00094 0.00175 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 -0.00540 -0.00380 111 3S -0.00280 -0.00045 -0.00116 0.00000 0.00000 112 3PX -0.00141 -0.00057 -0.00072 0.00000 0.00000 113 3PY 0.00191 0.00060 0.00113 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 -0.00395 -0.00318 115 4XX -0.00013 -0.00008 0.00008 0.00000 0.00000 116 4YY 0.00025 0.00005 0.00004 0.00000 0.00000 117 4ZZ 0.00005 0.00000 0.00000 0.00000 0.00000 118 4XY -0.00004 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 -0.00933 0.02050 0.50629 109 2PY -0.00539 0.01183 -0.02744 0.53798 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.57227 111 3S -0.18121 0.39144 0.02267 0.01309 0.00000 112 3PX -0.00390 0.00904 0.21777 -0.00564 0.00000 113 3PY -0.00225 0.00522 -0.00564 0.22428 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.43241 115 4XX -0.01458 -0.00522 -0.00579 -0.00863 0.00000 116 4YY -0.01505 -0.00481 -0.00011 0.00523 0.00000 117 4ZZ -0.01098 -0.01247 0.00428 0.00247 0.00000 118 4XY 0.00046 -0.00040 -0.01179 -0.00328 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00253 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00146 111 112 113 114 115 111 3S 0.41249 112 3PX 0.01061 0.09581 113 3PY 0.00612 -0.00073 0.09665 114 3PZ 0.00000 0.00000 0.00000 0.32853 115 4XX -0.00473 -0.00260 -0.00405 0.00000 0.00058 116 4YY -0.00519 0.00009 0.00260 0.00000 -0.00003 117 4ZZ -0.01232 0.00182 0.00105 0.00000 0.00016 118 4XY 0.00046 -0.00563 -0.00155 0.00000 0.00024 119 4XZ 0.00000 0.00000 0.00000 0.00169 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00097 0.00000 116 117 118 119 120 116 4YY 0.00049 117 4ZZ 0.00030 0.00060 118 4XY -0.00015 -0.00013 0.00065 119 4XZ 0.00000 0.00000 0.00000 0.00007 120 4YZ 0.00000 0.00000 0.00000 -0.00003 0.00010 Full Mulliken population analysis: 1 2 3 4 5 1 1 H 1S 0.21647 2 2S 0.07939 0.07786 3 3PX 0.00000 0.00000 0.00093 4 3PY 0.00000 0.00000 0.00000 0.00068 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00058 6 2 H 1S -0.00001 -0.00023 0.00000 0.00000 0.00000 7 2S -0.00090 -0.00221 -0.00005 -0.00003 0.00000 8 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 9 3PY 0.00000 0.00000 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 -0.00023 0.00000 0.00000 0.00000 27 2S -0.00090 -0.00221 0.00000 -0.00008 0.00000 28 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 7 B 1S 0.00000 0.00028 0.00000 0.00000 0.00000 32 2S -0.00062 -0.00353 -0.00002 0.00009 0.00000 33 2PX -0.00009 -0.00053 0.00000 0.00004 0.00000 34 2PY -0.00183 -0.00896 -0.00005 0.00039 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00004 36 3S -0.00403 -0.00644 -0.00006 0.00004 0.00000 37 3PX 0.00088 0.00116 0.00001 0.00015 0.00000 38 3PY -0.00332 -0.00426 -0.00008 0.00009 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00014 40 4XX 0.00001 0.00037 0.00000 -0.00001 0.00000 41 4YY -0.00004 -0.00090 0.00000 0.00003 0.00000 42 4ZZ 0.00000 0.00011 0.00000 0.00000 0.00000 43 4XY 0.00029 0.00057 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00002 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00001 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 0.00006 0.00046 0.00000 0.00000 0.00000 53 3PY 0.00002 0.00015 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 0.00006 0.00001 0.00000 63 2PX -0.00182 -0.00906 0.00035 0.00004 0.00000 64 2PY -0.00009 -0.00043 0.00001 -0.00002 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00004 66 3S -0.00403 -0.00644 -0.00004 0.00002 0.00000 67 3PX -0.00201 -0.00255 0.00011 0.00004 0.00000 68 3PY -0.00043 -0.00055 -0.00003 0.00004 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00014 70 4XX 0.00036 0.00072 0.00004 0.00000 0.00000 71 4YY -0.00003 -0.00052 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00011 0.00000 0.00000 0.00000 73 4XY -0.00005 -0.00017 0.00001 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00004 0.00000 0.00000 0.00000 78 2PX 0.00000 0.00007 0.00000 0.00000 0.00000 79 2PY 0.00000 0.00010 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 0.00061 0.00000 0.00000 0.00000 83 3PY 0.00005 0.00072 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 -0.00001 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 -0.00034 -0.00011 0.00000 92 2S 0.02938 0.00213 0.00402 0.00134 0.00000 93 2PX 0.07211 0.02808 0.00110 0.00293 0.00000 94 2PY 0.02404 0.00936 0.00293 0.00017 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00275 96 3S 0.04685 0.00342 0.00268 0.00089 0.00000 97 3PX 0.05341 0.03411 -0.00001 0.00071 0.00000 98 3PY 0.01780 0.01137 0.00071 0.00066 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00334 100 4XX 0.00190 0.00168 0.00001 -0.00003 0.00000 101 4YY -0.00076 -0.00051 -0.00007 0.00000 0.00000 102 4ZZ -0.00103 -0.00096 -0.00007 -0.00002 0.00000 103 4XY 0.00213 0.00029 0.00005 -0.00001 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00002 105 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00017 0.00000 0.00000 0.00000 109 2PY 0.00000 0.00001 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 0.00127 0.00000 0.00000 0.00000 113 3PY 0.00001 0.00006 0.00000 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX 0.00000 -0.00002 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 6 7 8 9 10 6 2 H 1S 0.21119 7 2S 0.14970 0.26855 8 3PX 0.00000 0.00000 0.00002 9 3PY 0.00000 0.00000 0.00000 0.00039 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00003 11 3 H 1S -0.00001 -0.00090 0.00000 0.00000 0.00000 12 2S -0.00023 -0.00221 -0.00001 0.00000 0.00000 13 3PX 0.00000 -0.00005 0.00000 0.00000 0.00000 14 3PY 0.00000 -0.00003 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 0.00017 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY 0.00000 0.00069 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 -0.00005 -0.00056 0.00000 0.00000 0.00000 38 3PY 0.00016 0.00145 0.00000 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00002 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00069 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 -0.00005 -0.00056 0.00000 0.00000 0.00000 53 3PY 0.00016 0.00145 0.00000 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00002 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 0.00000 -0.00014 0.00000 62 2S 0.02886 0.03310 0.00000 0.00154 0.00000 63 2PX 0.00000 0.00000 0.00035 0.00000 0.00000 64 2PY 0.08936 0.09623 0.00000 0.00244 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00028 66 3S 0.03036 0.05216 0.00000 0.00057 0.00000 67 3PX 0.00000 0.00000 0.00006 0.00000 0.00000 68 3PY 0.02237 0.02234 0.00000 0.00007 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00017 70 4XX -0.00114 -0.00651 0.00000 -0.00002 0.00000 71 4YY 0.00723 0.00991 0.00000 0.00016 0.00000 72 4ZZ -0.00022 0.00021 0.00000 -0.00002 0.00000 73 4XY 0.00000 0.00000 -0.00008 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 -0.00004 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 0.00000 0.00000 0.00000 0.00000 83 3PY 0.00000 -0.00011 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 -0.00003 -0.00148 0.00000 0.00000 0.00000 94 2PY -0.00010 -0.00551 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S -0.00123 -0.00864 0.00002 0.00000 0.00000 97 3PX -0.00001 -0.00247 0.00001 0.00002 0.00000 98 3PY -0.00207 -0.01488 0.00001 0.00003 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00004 100 4XX -0.00001 -0.00030 0.00000 0.00000 0.00000 101 4YY 0.00003 0.00062 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 -0.00003 -0.00148 0.00000 0.00000 0.00000 109 2PY -0.00010 -0.00551 0.00000 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S -0.00123 -0.00864 0.00002 0.00000 0.00000 112 3PX -0.00001 -0.00247 0.00001 0.00002 0.00000 113 3PY -0.00207 -0.01488 0.00001 0.00003 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00004 115 4XX -0.00001 -0.00030 0.00000 0.00000 0.00000 116 4YY 0.00003 0.00062 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 11 12 13 14 15 11 3 H 1S 0.21647 12 2S 0.07939 0.07786 13 3PX 0.00000 0.00000 0.00093 14 3PY 0.00000 0.00000 0.00000 0.00068 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00058 16 4 H 1S -0.00001 -0.00023 0.00000 0.00000 0.00000 17 2S -0.00090 -0.00221 0.00000 -0.00008 0.00000 18 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 3PY 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00002 0.00000 0.00000 0.00000 34 2PY 0.00000 0.00001 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 0.00006 0.00046 0.00000 0.00000 0.00000 38 3PY 0.00002 0.00015 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 -0.00002 0.00009 0.00000 48 2PX -0.00009 -0.00053 0.00000 0.00004 0.00000 49 2PY -0.00183 -0.00896 -0.00005 0.00039 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00004 51 3S -0.00403 -0.00644 -0.00006 0.00004 0.00000 52 3PX 0.00088 0.00116 0.00001 0.00015 0.00000 53 3PY -0.00332 -0.00426 -0.00008 0.00009 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00014 55 4XX 0.00001 0.00037 0.00000 -0.00001 0.00000 56 4YY -0.00004 -0.00090 0.00000 0.00003 0.00000 57 4ZZ 0.00000 0.00011 0.00000 0.00000 0.00000 58 4XY 0.00029 0.00057 0.00000 0.00001 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 0.00028 0.00000 0.00000 0.00000 62 2S -0.00062 -0.00353 0.00006 0.00001 0.00000 63 2PX -0.00182 -0.00906 0.00035 0.00004 0.00000 64 2PY -0.00009 -0.00043 0.00001 -0.00002 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00004 66 3S -0.00403 -0.00644 -0.00004 0.00002 0.00000 67 3PX -0.00201 -0.00255 0.00011 0.00004 0.00000 68 3PY -0.00043 -0.00055 -0.00003 0.00004 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00014 70 4XX 0.00036 0.00072 0.00004 0.00000 0.00000 71 4YY -0.00003 -0.00052 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00011 0.00000 0.00000 0.00000 73 4XY -0.00005 -0.00017 0.00001 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00004 0.00000 0.00000 0.00000 78 2PX 0.00000 0.00007 0.00000 0.00000 0.00000 79 2PY 0.00000 0.00010 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 0.00061 0.00000 0.00000 0.00000 83 3PY 0.00005 0.00072 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 -0.00001 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 0.00017 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00001 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 0.00127 0.00000 0.00000 0.00000 98 3PY 0.00001 0.00006 0.00000 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX 0.00000 -0.00002 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 -0.00192 -0.00033 -0.00034 -0.00011 0.00000 107 2S 0.02938 0.00213 0.00402 0.00134 0.00000 108 2PX 0.07211 0.02808 0.00110 0.00293 0.00000 109 2PY 0.02404 0.00936 0.00293 0.00017 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00275 111 3S 0.04685 0.00342 0.00268 0.00089 0.00000 112 3PX 0.05341 0.03411 -0.00001 0.00071 0.00000 113 3PY 0.01780 0.01137 0.00071 0.00066 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00334 115 4XX 0.00190 0.00168 0.00001 -0.00003 0.00000 116 4YY -0.00076 -0.00051 -0.00007 0.00000 0.00000 117 4ZZ -0.00103 -0.00096 -0.00007 -0.00002 0.00000 118 4XY 0.00213 0.00029 0.00005 -0.00001 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00002 120 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 16 17 18 19 20 16 4 H 1S 0.21119 17 2S 0.14970 0.26855 18 3PX 0.00000 0.00000 0.00030 19 3PY 0.00000 0.00000 0.00000 0.00012 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00003 21 5 H 1S -0.00001 -0.00090 0.00000 0.00000 0.00000 22 2S -0.00023 -0.00221 0.00000 -0.00001 0.00000 23 3PX 0.00000 -0.00008 0.00000 0.00000 0.00000 24 3PY 0.00000 -0.00001 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 0.00017 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00063 0.00000 0.00000 0.00000 34 2PY 0.00000 0.00006 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 0.00008 0.00053 0.00000 0.00000 0.00000 38 3PY 0.00003 0.00036 0.00000 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00000 -0.00001 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 0.00001 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 -0.00011 -0.00004 0.00000 47 2S 0.02886 0.03310 0.00116 0.00039 0.00000 48 2PX 0.06702 0.07218 0.00104 0.00088 0.00000 49 2PY 0.02234 0.02406 0.00088 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00028 51 3S 0.03036 0.05216 0.00043 0.00014 0.00000 52 3PX 0.01678 0.01676 -0.00004 0.00011 0.00000 53 3PY 0.00559 0.00559 0.00011 -0.00005 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00017 55 4XX 0.00322 0.00490 0.00007 -0.00002 0.00000 56 4YY -0.00096 -0.00331 -0.00003 -0.00001 0.00000 57 4ZZ -0.00022 0.00021 -0.00002 -0.00001 0.00000 58 4XY 0.00384 0.00181 0.00005 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00003 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 0.00000 0.00017 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00041 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00028 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 0.00014 0.00137 0.00000 0.00000 0.00000 68 3PY -0.00003 -0.00048 0.00000 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00000 0.00002 0.00000 0.00000 0.00000 71 4YY 0.00000 -0.00003 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 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 -0.00013 -0.00702 0.00000 0.00000 0.00000 79 2PY 0.00000 0.00003 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -0.00123 -0.00864 0.00002 0.00000 0.00000 82 3PX -0.00213 -0.01752 0.00009 0.00000 0.00000 83 3PY 0.00005 0.00018 0.00000 -0.00001 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00004 85 4XX 0.00005 0.00073 0.00000 0.00000 0.00000 86 4YY 0.00000 -0.00024 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 -0.00008 0.00000 0.00000 0.00000 98 3PY 0.00000 -0.00003 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 -0.00003 -0.00198 0.00000 0.00000 0.00000 109 2PY -0.00009 -0.00501 0.00000 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S -0.00123 -0.00864 -0.00001 0.00003 0.00000 112 3PX -0.00098 -0.00602 0.00000 0.00000 0.00000 113 3PY -0.00110 -0.01132 0.00001 0.00007 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00004 115 4XX 0.00000 0.00007 0.00000 0.00000 0.00000 116 4YY 0.00001 0.00012 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 21 22 23 24 25 21 5 H 1S 0.21647 22 2S 0.07939 0.07786 23 3PX 0.00000 0.00000 0.00056 24 3PY 0.00000 0.00000 0.00000 0.00105 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00058 26 6 H 1S -0.00001 -0.00023 0.00000 0.00000 0.00000 27 2S -0.00090 -0.00221 -0.00008 -0.00001 0.00000 28 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 7 B 1S 0.00000 0.00028 0.00000 0.00000 0.00000 32 2S -0.00062 -0.00353 0.00006 0.00001 0.00000 33 2PX -0.00096 -0.00464 0.00010 0.00004 0.00000 34 2PY -0.00095 -0.00484 0.00017 0.00008 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00004 36 3S -0.00403 -0.00644 0.00007 -0.00009 0.00000 37 3PX -0.00252 -0.00326 0.00000 -0.00007 0.00000 38 3PY 0.00008 0.00016 0.00023 0.00001 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00014 40 4XX -0.00017 -0.00125 0.00000 0.00000 0.00000 41 4YY 0.00027 0.00126 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 0.00006 0.00001 0.00000 48 2PX -0.00096 -0.00464 0.00010 0.00004 0.00000 49 2PY -0.00095 -0.00484 0.00017 0.00008 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00004 51 3S -0.00403 -0.00644 0.00007 -0.00009 0.00000 52 3PX -0.00252 -0.00326 0.00000 -0.00007 0.00000 53 3PY 0.00008 0.00016 0.00023 0.00001 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00014 55 4XX -0.00017 -0.00125 0.00000 0.00000 0.00000 56 4YY 0.00027 0.00126 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 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00002 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 0.00000 0.00000 0.00000 0.00000 0.00000 68 3PY 0.00009 0.00061 0.00000 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00001 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 0.00000 -0.00045 0.00000 77 2S 0.02938 0.00213 0.00000 0.00537 0.00000 78 2PX 0.00000 0.00000 0.00264 0.00000 0.00000 79 2PY 0.09615 0.03744 0.00000 0.00449 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00275 81 3S 0.04685 0.00342 0.00000 0.00357 0.00000 82 3PX 0.00000 0.00000 0.00171 0.00000 0.00000 83 3PY 0.07121 0.04548 0.00000 0.00036 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00334 85 4XX -0.00102 -0.00146 0.00000 -0.00005 0.00000 86 4YY 0.00430 0.00292 0.00000 0.00006 0.00000 87 4ZZ -0.00103 -0.00096 0.00000 -0.00010 0.00000 88 4XY 0.00000 0.00000 -0.00005 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 -0.00003 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 0.00002 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00015 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 0.00011 0.00000 0.00000 0.00000 98 3PY 0.00010 0.00122 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 -0.00001 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 0.00002 0.00000 0.00000 0.00000 109 2PY 0.00000 0.00015 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 0.00011 0.00000 0.00000 0.00000 113 3PY 0.00010 0.00122 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 -0.00001 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 26 27 28 29 30 26 6 H 1S 0.21119 27 2S 0.14970 0.26855 28 3PX 0.00000 0.00000 0.00030 29 3PY 0.00000 0.00000 0.00000 0.00012 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00003 31 7 B 1S -0.00205 -0.00446 -0.00011 -0.00004 0.00000 32 2S 0.02886 0.03310 0.00116 0.00039 0.00000 33 2PX 0.06702 0.07218 0.00104 0.00088 0.00000 34 2PY 0.02234 0.02406 0.00088 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00028 36 3S 0.03036 0.05216 0.00043 0.00014 0.00000 37 3PX 0.01678 0.01676 -0.00004 0.00011 0.00000 38 3PY 0.00559 0.00559 0.00011 -0.00005 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00017 40 4XX 0.00322 0.00490 0.00007 -0.00002 0.00000 41 4YY -0.00096 -0.00331 -0.00003 -0.00001 0.00000 42 4ZZ -0.00022 0.00021 -0.00002 -0.00001 0.00000 43 4XY 0.00384 0.00181 0.00005 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00003 45 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00063 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00006 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 0.00008 0.00053 0.00000 0.00000 0.00000 53 3PY 0.00003 0.00036 0.00000 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00000 -0.00001 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 0.00001 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 0.00041 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00028 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 0.00014 0.00137 0.00000 0.00000 0.00000 68 3PY -0.00003 -0.00048 0.00000 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00000 0.00002 0.00000 0.00000 0.00000 71 4YY 0.00000 -0.00003 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 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 -0.00013 -0.00702 0.00000 0.00000 0.00000 79 2PY 0.00000 0.00003 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -0.00123 -0.00864 0.00002 0.00000 0.00000 82 3PX -0.00213 -0.01752 0.00009 0.00000 0.00000 83 3PY 0.00005 0.00018 0.00000 -0.00001 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00004 85 4XX 0.00005 0.00073 0.00000 0.00000 0.00000 86 4YY 0.00000 -0.00024 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 -0.00003 -0.00198 0.00000 0.00000 0.00000 94 2PY -0.00009 -0.00501 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S -0.00123 -0.00864 -0.00001 0.00003 0.00000 97 3PX -0.00098 -0.00602 0.00000 0.00000 0.00000 98 3PY -0.00110 -0.01132 0.00001 0.00007 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00004 100 4XX 0.00000 0.00007 0.00000 0.00000 0.00000 101 4YY 0.00001 0.00012 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 -0.00008 0.00000 0.00000 0.00000 113 3PY 0.00000 -0.00003 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 31 32 33 34 35 31 7 B 1S 2.04689 32 2S -0.00228 0.20678 33 2PX 0.00000 0.00000 0.31592 34 2PY 0.00000 0.00000 0.00000 0.30493 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 0.02844 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.03429 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.03778 40 4XX -0.00187 0.00239 0.00000 0.00000 0.00000 41 4YY -0.00187 0.00344 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 0.00002 0.00000 0.00000 47 2S 0.00000 -0.00037 -0.00138 0.00000 0.00000 48 2PX 0.00002 -0.00138 -0.00354 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 -0.00007 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00021 51 3S 0.00001 0.00026 -0.00331 0.00000 0.00000 52 3PX 0.00015 0.00151 -0.00009 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 -0.00179 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00067 55 4XX 0.00000 0.00015 0.00083 0.00000 0.00000 56 4YY 0.00000 -0.00002 -0.00008 0.00000 0.00000 57 4ZZ 0.00000 0.00001 0.00001 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 -0.00005 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00009 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 9 B 1S 0.00000 0.00000 0.00000 0.00001 0.00000 62 2S 0.00000 -0.00037 -0.00008 -0.00130 0.00000 63 2PX 0.00001 -0.00061 -0.00007 -0.00190 0.00000 64 2PY 0.00001 -0.00077 0.00016 -0.00180 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00021 66 3S 0.00001 0.00026 -0.00079 -0.00253 0.00000 67 3PX 0.00005 -0.00103 0.00000 -0.00556 0.00000 68 3PY 0.00010 0.00254 -0.00034 0.00402 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00067 70 4XX 0.00000 -0.00006 0.00000 -0.00022 0.00000 71 4YY 0.00000 0.00016 0.00007 0.00059 0.00000 72 4ZZ 0.00000 0.00001 0.00000 0.00002 0.00000 73 4XY 0.00000 0.00003 0.00005 0.00021 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00005 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00004 76 10 N 1S 0.00000 -0.00057 -0.00233 -0.00064 0.00000 77 2S -0.00025 0.00832 0.03023 0.00829 0.00000 78 2PX -0.00124 0.02456 0.04518 0.02218 0.00000 79 2PY -0.00036 0.00673 0.01994 -0.00046 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.01536 81 3S -0.00284 0.01759 0.04194 0.00791 0.00000 82 3PX -0.00541 0.03208 0.01652 0.01207 0.00000 83 3PY -0.00212 0.01014 0.01215 -0.00450 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.03551 85 4XX -0.00008 0.00104 -0.00105 0.00128 0.00000 86 4YY 0.00002 -0.00056 -0.00053 -0.00036 0.00000 87 4ZZ 0.00000 -0.00020 -0.00037 -0.00005 0.00000 88 4XY -0.00004 0.00044 0.00080 0.00002 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00035 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00014 91 11 N 1S 0.00000 -0.00057 0.00000 -0.00297 0.00000 92 2S -0.00025 0.00832 0.00006 0.03847 0.00000 93 2PX 0.00000 0.00005 0.00189 0.00018 0.00000 94 2PY -0.00160 0.03124 0.00004 0.08473 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.01536 96 3S -0.00284 0.01759 0.00024 0.04961 0.00000 97 3PX 0.00002 0.00000 -0.00128 0.00009 0.00000 98 3PY -0.00755 0.04222 0.00009 0.03734 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.03551 100 4XX 0.00000 -0.00050 0.00000 -0.00123 0.00000 101 4YY -0.00010 0.00141 0.00000 -0.00010 0.00000 102 4ZZ 0.00000 -0.00020 0.00000 -0.00042 0.00000 103 4XY 0.00000 0.00002 0.00147 0.00002 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00049 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 -0.00002 -0.00004 0.00000 109 2PY 0.00000 -0.00001 -0.00004 0.00001 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 111 3S 0.00001 -0.00086 -0.00118 -0.00039 0.00000 112 3PX 0.00001 -0.00062 0.00021 -0.00100 0.00000 113 3PY 0.00000 -0.00021 -0.00100 0.00037 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00098 115 4XX 0.00000 0.00000 0.00001 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 -0.00001 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 36 37 38 39 40 36 3S 0.07624 37 3PX 0.00000 0.02302 38 3PY 0.00000 0.00000 0.02057 39 3PZ 0.00000 0.00000 0.00000 0.03348 40 4XX 0.00241 0.00000 0.00000 0.00000 0.00350 41 4YY 0.00014 0.00000 0.00000 0.00000 -0.00088 42 4ZZ -0.00307 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 0.00001 0.00015 0.00000 0.00000 0.00000 47 2S 0.00026 0.00151 0.00000 0.00000 0.00015 48 2PX -0.00331 -0.00009 0.00000 0.00000 0.00083 49 2PY 0.00000 0.00000 -0.00179 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00067 0.00000 51 3S 0.00338 0.00028 0.00000 0.00000 0.00018 52 3PX 0.00028 -0.00177 0.00000 0.00000 0.00039 53 3PY 0.00000 0.00000 -0.00291 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00097 0.00000 55 4XX 0.00018 0.00039 0.00000 0.00000 0.00011 56 4YY -0.00010 -0.00019 0.00000 0.00000 -0.00001 57 4ZZ 0.00003 -0.00007 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 -0.00025 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00024 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 9 B 1S 0.00001 0.00002 0.00013 0.00000 0.00000 62 2S 0.00026 0.00178 -0.00027 0.00000 0.00003 63 2PX -0.00087 0.00021 -0.00261 0.00000 0.00003 64 2PY -0.00244 0.00261 -0.00210 0.00000 0.00004 65 2PZ 0.00000 0.00000 0.00000 0.00067 0.00000 66 3S 0.00338 0.00030 -0.00002 0.00000 0.00013 67 3PX -0.00016 -0.00055 -0.00304 0.00000 0.00021 68 3PY 0.00044 -0.00110 0.00001 0.00000 -0.00042 69 3PZ 0.00000 0.00000 0.00000 0.00097 0.00000 70 4XX -0.00027 0.00013 -0.00029 0.00000 0.00000 71 4YY 0.00035 -0.00022 0.00035 0.00000 -0.00001 72 4ZZ 0.00003 -0.00010 0.00003 0.00000 0.00000 73 4XY -0.00001 0.00004 -0.00005 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00015 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00009 0.00000 76 10 N 1S 0.00020 0.00018 0.00006 0.00000 -0.00034 77 2S -0.00370 -0.00159 -0.00084 0.00000 0.00477 78 2PX 0.00732 -0.00003 0.00830 0.00000 0.00104 79 2PY 0.00363 0.00260 0.00055 0.00000 0.00533 80 2PZ 0.00000 0.00000 0.00000 0.01372 0.00000 81 3S -0.00959 -0.00368 -0.00198 0.00000 0.00624 82 3PX 0.01109 0.00028 0.00783 0.00000 0.00035 83 3PY 0.00666 0.00211 0.00019 0.00000 0.00364 84 3PZ 0.00000 0.00000 0.00000 0.03417 0.00000 85 4XX 0.00124 -0.00010 0.00027 0.00000 0.00015 86 4YY -0.00076 -0.00014 -0.00009 0.00000 -0.00039 87 4ZZ 0.00015 0.00025 0.00001 0.00000 -0.00004 88 4XY 0.00005 0.00000 -0.00001 0.00000 -0.00008 89 4XZ 0.00000 0.00000 0.00000 0.00013 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00005 0.00000 91 11 N 1S 0.00020 0.00000 0.00024 0.00000 0.00000 92 2S -0.00370 0.00002 -0.00245 0.00000 -0.00060 93 2PX -0.00006 0.00765 0.00002 0.00000 0.00001 94 2PY 0.01101 -0.00032 0.00407 0.00000 -0.00146 95 2PZ 0.00000 0.00000 0.00000 0.01372 0.00000 96 3S -0.00959 0.00004 -0.00569 0.00000 -0.00322 97 3PX -0.00014 0.00969 -0.00001 0.00000 0.00000 98 3PY 0.01789 -0.00035 0.00108 0.00000 -0.00377 99 3PZ 0.00000 0.00000 0.00000 0.03417 0.00000 100 4XX -0.00048 0.00000 -0.00013 0.00000 0.00004 101 4YY 0.00100 -0.00001 -0.00001 0.00000 0.00004 102 4ZZ 0.00015 0.00000 0.00026 0.00000 0.00001 103 4XY 0.00001 0.00007 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 0.00018 0.00000 106 12 N 1S 0.00000 0.00001 0.00000 0.00000 0.00000 107 2S -0.00001 -0.00027 -0.00009 0.00000 0.00000 108 2PX -0.00021 -0.00085 0.00007 0.00000 0.00000 109 2PY -0.00007 0.00007 -0.00015 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 -0.00061 0.00000 111 3S -0.00159 -0.00040 -0.00013 0.00000 -0.00001 112 3PX -0.00103 -0.00101 -0.00043 0.00000 0.00005 113 3PY -0.00034 -0.00043 -0.00003 0.00000 -0.00011 114 3PZ 0.00000 0.00000 0.00000 -0.00375 0.00000 115 4XX 0.00000 0.00011 -0.00002 0.00000 0.00000 116 4YY 0.00003 -0.00004 0.00003 0.00000 0.00000 117 4ZZ 0.00000 -0.00003 -0.00001 0.00000 0.00000 118 4XY -0.00002 0.00002 0.00001 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00001 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 -0.00014 0.00100 43 4XY 0.00000 0.00000 0.00347 44 4XZ 0.00000 0.00000 0.00000 0.00092 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00145 46 8 B 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S -0.00002 0.00001 0.00000 0.00000 0.00000 48 2PX -0.00008 0.00001 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00000 -0.00005 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00009 0.00000 51 3S -0.00010 0.00003 0.00000 0.00000 0.00000 52 3PX -0.00019 -0.00007 0.00000 0.00000 0.00000 53 3PY 0.00000 0.00000 -0.00025 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00024 0.00000 55 4XX -0.00001 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 -0.00001 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00001 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 -0.00003 0.00001 0.00013 0.00000 0.00000 63 2PX -0.00002 0.00001 0.00017 0.00000 0.00000 64 2PY 0.00012 0.00000 0.00036 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00010 66 3S -0.00021 0.00003 0.00015 0.00000 0.00000 67 3PX -0.00044 0.00006 0.00001 0.00000 0.00000 68 3PY 0.00053 -0.00013 0.00006 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 -0.00003 0.00027 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00003 0.00000 0.00001 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00004 0.00000 0.00003 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 76 10 N 1S 0.00004 0.00000 -0.00029 0.00000 0.00000 77 2S -0.00072 -0.00029 0.00335 0.00000 0.00000 78 2PX -0.00039 -0.00056 0.00608 0.00000 0.00000 79 2PY 0.00008 -0.00015 0.00001 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00323 0.00106 81 3S -0.00148 -0.00143 0.00254 0.00000 0.00000 82 3PX 0.00000 -0.00156 0.00109 0.00000 0.00000 83 3PY -0.00079 -0.00044 -0.00001 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00376 0.00137 85 4XX -0.00012 -0.00001 -0.00018 0.00000 0.00000 86 4YY 0.00006 0.00001 0.00000 0.00000 0.00000 87 4ZZ -0.00001 0.00001 -0.00006 0.00000 0.00000 88 4XY 0.00000 -0.00002 0.00001 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00004 90 4YZ 0.00000 0.00000 0.00000 0.00002 0.00000 91 11 N 1S -0.00059 0.00000 0.00000 0.00000 0.00000 92 2S 0.00795 -0.00029 0.00005 0.00000 0.00000 93 2PX -0.00002 0.00000 0.00384 0.00000 0.00000 94 2PY 0.00974 -0.00072 0.00005 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00429 96 3S 0.01051 -0.00143 0.00001 0.00000 0.00000 97 3PX -0.00002 0.00000 0.00282 0.00000 0.00000 98 3PY 0.00526 -0.00200 0.00000 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00514 100 4XX -0.00014 0.00001 0.00000 0.00000 0.00000 101 4YY -0.00010 -0.00003 0.00000 0.00000 0.00000 102 4ZZ -0.00012 0.00001 0.00000 0.00000 0.00000 103 4XY 0.00001 0.00000 -0.00039 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 -0.00002 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 -0.00006 0.00002 -0.00005 0.00000 0.00000 113 3PY 0.00003 0.00001 0.00002 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 -0.00001 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 46 47 48 49 50 46 8 B 1S 2.04689 47 2S -0.00228 0.20678 48 2PX 0.00000 0.00000 0.31592 49 2PY 0.00000 0.00000 0.00000 0.30493 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 0.02844 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.03429 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.03778 55 4XX -0.00187 0.00239 0.00000 0.00000 0.00000 56 4YY -0.00187 0.00344 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 0.00000 0.00001 0.00000 62 2S 0.00000 -0.00037 -0.00008 -0.00130 0.00000 63 2PX 0.00001 -0.00061 -0.00007 -0.00190 0.00000 64 2PY 0.00001 -0.00077 0.00016 -0.00180 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00021 66 3S 0.00001 0.00026 -0.00079 -0.00253 0.00000 67 3PX 0.00005 -0.00103 0.00000 -0.00556 0.00000 68 3PY 0.00010 0.00254 -0.00034 0.00402 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00067 70 4XX 0.00000 -0.00006 0.00000 -0.00022 0.00000 71 4YY 0.00000 0.00016 0.00007 0.00059 0.00000 72 4ZZ 0.00000 0.00001 0.00000 0.00002 0.00000 73 4XY 0.00000 0.00003 0.00005 0.00021 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00005 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00004 76 10 N 1S 0.00000 -0.00057 -0.00233 -0.00064 0.00000 77 2S -0.00025 0.00832 0.03023 0.00829 0.00000 78 2PX -0.00124 0.02456 0.04518 0.02218 0.00000 79 2PY -0.00036 0.00673 0.01994 -0.00046 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.01536 81 3S -0.00284 0.01759 0.04194 0.00791 0.00000 82 3PX -0.00541 0.03208 0.01652 0.01207 0.00000 83 3PY -0.00212 0.01014 0.01215 -0.00450 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.03551 85 4XX -0.00008 0.00104 -0.00105 0.00128 0.00000 86 4YY 0.00002 -0.00056 -0.00053 -0.00036 0.00000 87 4ZZ 0.00000 -0.00020 -0.00037 -0.00005 0.00000 88 4XY -0.00004 0.00044 0.00080 0.00002 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00035 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00014 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 -0.00002 -0.00004 0.00000 94 2PY 0.00000 -0.00001 -0.00004 0.00001 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 96 3S 0.00001 -0.00086 -0.00118 -0.00039 0.00000 97 3PX 0.00001 -0.00062 0.00021 -0.00100 0.00000 98 3PY 0.00000 -0.00021 -0.00100 0.00037 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00098 100 4XX 0.00000 0.00000 0.00001 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 -0.00001 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 N 1S 0.00000 -0.00057 0.00000 -0.00297 0.00000 107 2S -0.00025 0.00832 0.00006 0.03847 0.00000 108 2PX 0.00000 0.00005 0.00189 0.00018 0.00000 109 2PY -0.00160 0.03124 0.00004 0.08473 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.01536 111 3S -0.00284 0.01759 0.00024 0.04961 0.00000 112 3PX 0.00002 0.00000 -0.00128 0.00009 0.00000 113 3PY -0.00755 0.04222 0.00009 0.03734 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.03551 115 4XX 0.00000 -0.00050 0.00000 -0.00123 0.00000 116 4YY -0.00010 0.00141 0.00000 -0.00010 0.00000 117 4ZZ 0.00000 -0.00020 0.00000 -0.00042 0.00000 118 4XY 0.00000 0.00002 0.00147 0.00002 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00049 51 52 53 54 55 51 3S 0.07624 52 3PX 0.00000 0.02302 53 3PY 0.00000 0.00000 0.02057 54 3PZ 0.00000 0.00000 0.00000 0.03348 55 4XX 0.00241 0.00000 0.00000 0.00000 0.00350 56 4YY 0.00014 0.00000 0.00000 0.00000 -0.00088 57 4ZZ -0.00307 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 0.00001 0.00002 0.00013 0.00000 0.00000 62 2S 0.00026 0.00178 -0.00027 0.00000 0.00003 63 2PX -0.00087 0.00021 -0.00261 0.00000 0.00003 64 2PY -0.00244 0.00261 -0.00210 0.00000 0.00004 65 2PZ 0.00000 0.00000 0.00000 0.00067 0.00000 66 3S 0.00338 0.00030 -0.00002 0.00000 0.00013 67 3PX -0.00016 -0.00055 -0.00304 0.00000 0.00021 68 3PY 0.00044 -0.00110 0.00001 0.00000 -0.00042 69 3PZ 0.00000 0.00000 0.00000 0.00097 0.00000 70 4XX -0.00027 0.00013 -0.00029 0.00000 0.00000 71 4YY 0.00035 -0.00022 0.00035 0.00000 -0.00001 72 4ZZ 0.00003 -0.00010 0.00003 0.00000 0.00000 73 4XY -0.00001 0.00004 -0.00005 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00015 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00009 0.00000 76 10 N 1S 0.00020 0.00018 0.00006 0.00000 -0.00034 77 2S -0.00370 -0.00159 -0.00084 0.00000 0.00477 78 2PX 0.00732 -0.00003 0.00830 0.00000 0.00104 79 2PY 0.00363 0.00260 0.00055 0.00000 0.00533 80 2PZ 0.00000 0.00000 0.00000 0.01372 0.00000 81 3S -0.00959 -0.00368 -0.00198 0.00000 0.00624 82 3PX 0.01109 0.00028 0.00783 0.00000 0.00035 83 3PY 0.00666 0.00211 0.00019 0.00000 0.00364 84 3PZ 0.00000 0.00000 0.00000 0.03417 0.00000 85 4XX 0.00124 -0.00010 0.00027 0.00000 0.00015 86 4YY -0.00076 -0.00014 -0.00009 0.00000 -0.00039 87 4ZZ 0.00015 0.00025 0.00001 0.00000 -0.00004 88 4XY 0.00005 0.00000 -0.00001 0.00000 -0.00008 89 4XZ 0.00000 0.00000 0.00000 0.00013 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00005 0.00000 91 11 N 1S 0.00000 0.00001 0.00000 0.00000 0.00000 92 2S -0.00001 -0.00027 -0.00009 0.00000 0.00000 93 2PX -0.00021 -0.00085 0.00007 0.00000 0.00000 94 2PY -0.00007 0.00007 -0.00015 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 -0.00061 0.00000 96 3S -0.00159 -0.00040 -0.00013 0.00000 -0.00001 97 3PX -0.00103 -0.00101 -0.00043 0.00000 0.00005 98 3PY -0.00034 -0.00043 -0.00003 0.00000 -0.00011 99 3PZ 0.00000 0.00000 0.00000 -0.00375 0.00000 100 4XX 0.00000 0.00011 -0.00002 0.00000 0.00000 101 4YY 0.00003 -0.00004 0.00003 0.00000 0.00000 102 4ZZ 0.00000 -0.00003 -0.00001 0.00000 0.00000 103 4XY -0.00002 0.00002 0.00001 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 N 1S 0.00020 0.00000 0.00024 0.00000 0.00000 107 2S -0.00370 0.00002 -0.00245 0.00000 -0.00060 108 2PX -0.00006 0.00765 0.00002 0.00000 0.00001 109 2PY 0.01101 -0.00032 0.00407 0.00000 -0.00146 110 2PZ 0.00000 0.00000 0.00000 0.01372 0.00000 111 3S -0.00959 0.00004 -0.00569 0.00000 -0.00322 112 3PX -0.00014 0.00969 -0.00001 0.00000 0.00000 113 3PY 0.01789 -0.00035 0.00108 0.00000 -0.00377 114 3PZ 0.00000 0.00000 0.00000 0.03417 0.00000 115 4XX -0.00048 0.00000 -0.00013 0.00000 0.00004 116 4YY 0.00100 -0.00001 -0.00001 0.00000 0.00004 117 4ZZ 0.00015 0.00000 0.00026 0.00000 0.00001 118 4XY 0.00001 0.00007 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 0.00018 0.00000 56 57 58 59 60 56 4YY 0.00350 57 4ZZ -0.00014 0.00100 58 4XY 0.00000 0.00000 0.00347 59 4XZ 0.00000 0.00000 0.00000 0.00092 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00145 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 -0.00002 0.00001 0.00017 0.00000 0.00000 64 2PY 0.00012 0.00000 0.00036 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00010 66 3S -0.00021 0.00003 0.00015 0.00000 0.00000 67 3PX -0.00044 0.00006 0.00001 0.00000 0.00000 68 3PY 0.00053 -0.00013 0.00006 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 -0.00003 0.00027 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00003 0.00000 0.00001 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00004 0.00000 0.00003 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 76 10 N 1S 0.00004 0.00000 -0.00029 0.00000 0.00000 77 2S -0.00072 -0.00029 0.00335 0.00000 0.00000 78 2PX -0.00039 -0.00056 0.00608 0.00000 0.00000 79 2PY 0.00008 -0.00015 0.00001 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00323 0.00106 81 3S -0.00148 -0.00143 0.00254 0.00000 0.00000 82 3PX 0.00000 -0.00156 0.00109 0.00000 0.00000 83 3PY -0.00079 -0.00044 -0.00001 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00376 0.00137 85 4XX -0.00012 -0.00001 -0.00018 0.00000 0.00000 86 4YY 0.00006 0.00001 0.00000 0.00000 0.00000 87 4ZZ -0.00001 0.00001 -0.00006 0.00000 0.00000 88 4XY 0.00000 -0.00002 0.00001 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00004 90 4YZ 0.00000 0.00000 0.00000 0.00002 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 -0.00006 0.00002 -0.00005 0.00000 0.00000 98 3PY 0.00003 0.00001 0.00002 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 100 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 N 1S -0.00059 0.00000 0.00000 0.00000 0.00000 107 2S 0.00795 -0.00029 0.00005 0.00000 0.00000 108 2PX -0.00002 0.00000 0.00384 0.00000 0.00000 109 2PY 0.00974 -0.00072 0.00005 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00429 111 3S 0.01051 -0.00143 0.00001 0.00000 0.00000 112 3PX -0.00002 0.00000 0.00282 0.00000 0.00000 113 3PY 0.00526 -0.00200 0.00000 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00514 115 4XX -0.00014 0.00001 0.00000 0.00000 0.00000 116 4YY -0.00010 -0.00003 0.00000 0.00000 0.00000 117 4ZZ -0.00012 0.00001 0.00000 0.00000 0.00000 118 4XY 0.00001 0.00000 -0.00039 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 -0.00002 61 62 63 64 65 61 9 B 1S 2.04689 62 2S -0.00228 0.20678 63 2PX 0.00000 0.00000 0.29944 64 2PY 0.00000 0.00000 0.00000 0.32142 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 0.03721 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 0.02551 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.03778 70 4XX -0.00187 0.00396 0.00000 0.00000 0.00000 71 4YY -0.00188 0.00186 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 0.00000 -0.00003 0.00000 78 2PX 0.00000 0.00000 -0.00001 0.00000 0.00000 79 2PY 0.00000 -0.00002 0.00000 -0.00008 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 81 3S 0.00001 -0.00086 0.00000 -0.00158 0.00000 82 3PX 0.00000 0.00000 -0.00055 0.00000 0.00000 83 3PY 0.00001 -0.00083 0.00000 -0.00087 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 -0.00212 -0.00085 0.00000 92 2S -0.00025 0.00832 0.02750 0.01103 0.00000 93 2PX -0.00116 0.02233 0.03773 0.02312 0.00000 94 2PY -0.00044 0.00896 0.02548 0.00051 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.01536 96 3S -0.00284 0.01759 0.03259 0.01726 0.00000 97 3PX -0.00590 0.03125 0.01248 0.01448 0.00000 98 3PY -0.00163 0.01097 0.01440 -0.00512 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.03551 100 4XX -0.00001 0.00025 -0.00144 0.00109 0.00000 101 4YY 0.00000 -0.00007 0.00008 -0.00045 0.00000 102 4ZZ 0.00000 -0.00020 -0.00025 -0.00017 0.00000 103 4XY -0.00009 0.00075 0.00092 -0.00003 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00038 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00010 106 12 N 1S 0.00000 -0.00057 -0.00212 -0.00085 0.00000 107 2S -0.00025 0.00832 0.02750 0.01103 0.00000 108 2PX -0.00116 0.02233 0.03773 0.02312 0.00000 109 2PY -0.00044 0.00896 0.02548 0.00051 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.01536 111 3S -0.00284 0.01759 0.03259 0.01726 0.00000 112 3PX -0.00590 0.03125 0.01248 0.01448 0.00000 113 3PY -0.00163 0.01097 0.01440 -0.00512 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.03551 115 4XX -0.00001 0.00025 -0.00144 0.00109 0.00000 116 4YY 0.00000 -0.00007 0.00008 -0.00045 0.00000 117 4ZZ 0.00000 -0.00020 -0.00025 -0.00017 0.00000 118 4XY -0.00009 0.00075 0.00092 -0.00003 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00038 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00010 66 67 68 69 70 66 3S 0.07624 67 3PX 0.00000 0.01935 68 3PY 0.00000 0.00000 0.02424 69 3PZ 0.00000 0.00000 0.00000 0.03348 70 4XX -0.00100 0.00000 0.00000 0.00000 0.00280 71 4YY 0.00355 0.00000 0.00000 0.00000 -0.00065 72 4ZZ -0.00307 0.00000 0.00000 0.00000 -0.00021 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 0.00002 0.00000 0.00000 77 2S -0.00001 0.00000 -0.00036 0.00000 0.00000 78 2PX 0.00000 0.00027 0.00000 0.00000 0.00000 79 2PY -0.00028 0.00000 -0.00112 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 -0.00061 0.00000 81 3S -0.00159 0.00000 -0.00053 0.00000 0.00000 82 3PX 0.00000 0.00003 0.00000 0.00000 0.00000 83 3PY -0.00138 0.00000 -0.00193 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 -0.00375 0.00000 85 4XX 0.00004 0.00000 -0.00004 0.00000 0.00000 86 4YY -0.00003 0.00000 0.00017 0.00000 0.00000 87 4ZZ 0.00000 0.00000 -0.00004 0.00000 0.00000 88 4XY 0.00000 -0.00002 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 0.00002 0.00000 91 11 N 1S 0.00020 0.00018 0.00006 0.00000 -0.00021 92 2S -0.00370 -0.00208 -0.00036 0.00000 0.00303 93 2PX 0.00916 0.00108 0.00010 0.00000 0.00059 94 2PY 0.00179 0.00614 0.00409 0.00000 0.00443 95 2PZ 0.00000 0.00000 0.00000 0.01372 0.00000 96 3S -0.00959 -0.00485 -0.00081 0.00000 0.00519 97 3PX 0.01568 -0.00124 -0.00093 0.00000 0.00050 98 3PY 0.00207 0.00513 0.00745 0.00000 0.00326 99 3PZ 0.00000 0.00000 0.00000 0.03417 0.00000 100 4XX -0.00009 -0.00009 -0.00012 0.00000 0.00013 101 4YY 0.00042 0.00015 -0.00006 0.00000 -0.00023 102 4ZZ 0.00015 0.00013 0.00012 0.00000 -0.00008 103 4XY 0.00020 0.00001 0.00003 0.00000 -0.00007 104 4XZ 0.00000 0.00000 0.00000 0.00014 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00004 0.00000 106 12 N 1S 0.00020 0.00018 0.00006 0.00000 -0.00021 107 2S -0.00370 -0.00208 -0.00036 0.00000 0.00303 108 2PX 0.00916 0.00108 0.00010 0.00000 0.00059 109 2PY 0.00179 0.00614 0.00409 0.00000 0.00443 110 2PZ 0.00000 0.00000 0.00000 0.01372 0.00000 111 3S -0.00959 -0.00485 -0.00081 0.00000 0.00519 112 3PX 0.01568 -0.00124 -0.00093 0.00000 0.00050 113 3PY 0.00207 0.00513 0.00745 0.00000 0.00326 114 3PZ 0.00000 0.00000 0.00000 0.03417 0.00000 115 4XX -0.00009 -0.00009 -0.00012 0.00000 0.00013 116 4YY 0.00042 0.00015 -0.00006 0.00000 -0.00023 117 4ZZ 0.00015 0.00013 0.00012 0.00000 -0.00008 118 4XY 0.00020 0.00001 0.00003 0.00000 -0.00007 119 4XZ 0.00000 0.00000 0.00000 0.00014 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00004 0.00000 71 72 73 74 75 71 4YY 0.00281 72 4ZZ 0.00007 0.00100 73 4XY 0.00000 0.00000 0.00440 74 4XZ 0.00000 0.00000 0.00000 0.00171 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00066 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 0.00000 -0.00006 0.00000 0.00000 83 3PY -0.00006 0.00002 0.00000 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 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 0.00000 -0.00038 0.00000 0.00000 92 2S -0.00005 -0.00029 0.00442 0.00000 0.00000 93 2PX 0.00065 -0.00051 0.00644 0.00000 0.00000 94 2PY -0.00013 -0.00021 0.00019 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00320 0.00109 96 3S -0.00082 -0.00143 0.00294 0.00000 0.00000 97 3PX 0.00066 -0.00143 0.00103 0.00000 0.00000 98 3PY -0.00112 -0.00056 -0.00005 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00394 0.00119 100 4XX -0.00016 -0.00001 -0.00031 0.00000 0.00000 101 4YY 0.00004 0.00001 0.00000 0.00000 0.00000 102 4ZZ 0.00001 0.00001 -0.00004 0.00000 0.00000 103 4XY 0.00001 -0.00002 0.00005 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 -0.00002 0.00004 105 4YZ 0.00000 0.00000 0.00000 -0.00003 0.00000 106 12 N 1S 0.00000 0.00000 -0.00038 0.00000 0.00000 107 2S -0.00005 -0.00029 0.00442 0.00000 0.00000 108 2PX 0.00065 -0.00051 0.00644 0.00000 0.00000 109 2PY -0.00013 -0.00021 0.00019 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00320 0.00109 111 3S -0.00082 -0.00143 0.00294 0.00000 0.00000 112 3PX 0.00066 -0.00143 0.00103 0.00000 0.00000 113 3PY -0.00112 -0.00056 -0.00005 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00394 0.00119 115 4XX -0.00016 -0.00001 -0.00031 0.00000 0.00000 116 4YY 0.00004 0.00001 0.00000 0.00000 0.00000 117 4ZZ 0.00001 0.00001 -0.00004 0.00000 0.00000 118 4XY 0.00001 -0.00002 0.00005 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 -0.00002 0.00004 120 4YZ 0.00000 0.00000 0.00000 -0.00003 0.00000 76 77 78 79 80 76 10 N 1S 2.06025 77 2S -0.02568 0.38289 78 2PX 0.00000 0.00000 0.55383 79 2PY 0.00000 0.00000 0.00000 0.49045 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.57227 81 3S -0.03114 0.30357 0.00000 0.00000 0.00000 82 3PX 0.00000 0.00000 0.11816 0.00000 0.00000 83 3PY 0.00000 0.00000 0.00000 0.11139 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.22455 85 4XX -0.00077 -0.00293 0.00000 0.00000 0.00000 86 4YY -0.00072 -0.00345 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 -0.00001 -0.00002 0.00000 93 2PX 0.00000 -0.00001 -0.00001 -0.00002 0.00000 94 2PY 0.00000 -0.00002 -0.00002 -0.00006 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 96 3S 0.00001 -0.00031 0.00029 -0.00153 0.00000 97 3PX 0.00002 -0.00034 -0.00022 -0.00039 0.00000 98 3PY 0.00003 -0.00077 0.00085 -0.00185 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00092 100 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00001 0.00002 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 -0.00001 -0.00002 0.00000 108 2PX 0.00000 -0.00001 -0.00001 -0.00002 0.00000 109 2PY 0.00000 -0.00002 -0.00002 -0.00006 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 111 3S 0.00001 -0.00031 0.00029 -0.00153 0.00000 112 3PX 0.00002 -0.00034 -0.00022 -0.00039 0.00000 113 3PY 0.00003 -0.00077 0.00085 -0.00185 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 0.00000 0.00001 0.00002 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 0.09707 83 3PY 0.00000 0.00000 0.09539 84 3PZ 0.00000 0.00000 0.00000 0.32853 85 4XX -0.00363 0.00000 0.00000 0.00000 0.00075 86 4YY -0.00302 0.00000 0.00000 0.00000 -0.00011 87 4ZZ -0.00826 0.00000 0.00000 0.00000 0.00012 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 0.00001 0.00004 0.00000 0.00000 92 2S -0.00031 -0.00021 -0.00089 0.00000 0.00000 93 2PX -0.00091 -0.00036 -0.00070 0.00000 0.00000 94 2PY -0.00033 0.00054 -0.00108 0.00000 -0.00001 95 2PZ 0.00000 0.00000 0.00000 -0.00092 0.00000 96 3S -0.00109 0.00116 -0.00512 0.00000 -0.00004 97 3PX -0.00314 -0.00024 -0.00155 0.00000 0.00004 98 3PY -0.00082 0.00306 -0.00334 0.00000 -0.00013 99 3PZ 0.00000 0.00000 0.00000 -0.00674 0.00000 100 4XX 0.00001 0.00000 0.00004 0.00000 0.00000 101 4YY 0.00012 0.00005 0.00018 0.00000 0.00000 102 4ZZ -0.00001 -0.00003 -0.00001 0.00000 0.00000 103 4XY 0.00013 0.00007 0.00009 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00013 0.00000 106 12 N 1S 0.00001 0.00001 0.00004 0.00000 0.00000 107 2S -0.00031 -0.00021 -0.00089 0.00000 0.00000 108 2PX -0.00091 -0.00036 -0.00070 0.00000 0.00000 109 2PY -0.00033 0.00054 -0.00108 0.00000 -0.00001 110 2PZ 0.00000 0.00000 0.00000 -0.00092 0.00000 111 3S -0.00109 0.00116 -0.00512 0.00000 -0.00004 112 3PX -0.00314 -0.00024 -0.00155 0.00000 0.00004 113 3PY -0.00082 0.00306 -0.00334 0.00000 -0.00013 114 3PZ 0.00000 0.00000 0.00000 -0.00674 0.00000 115 4XX 0.00001 0.00000 0.00004 0.00000 0.00000 116 4YY 0.00012 0.00005 0.00018 0.00000 0.00000 117 4ZZ -0.00001 -0.00003 -0.00001 0.00000 0.00000 118 4XY 0.00013 0.00007 0.00009 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00013 0.00000 86 87 88 89 90 86 4YY 0.00093 87 4ZZ 0.00003 0.00060 88 4XY 0.00000 0.00000 0.00025 89 4XZ 0.00000 0.00000 0.00000 0.00011 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00005 91 11 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00001 0.00000 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00003 0.00000 0.00002 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00020 -0.00001 0.00010 0.00000 0.00000 97 3PX 0.00002 0.00001 0.00000 0.00000 0.00000 98 3PY 0.00034 -0.00004 0.00015 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00007 0.00005 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 0.00001 0.00000 0.00000 0.00000 0.00000 108 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PY 0.00003 0.00000 0.00002 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S 0.00020 -0.00001 0.00010 0.00000 0.00000 112 3PX 0.00002 0.00001 0.00000 0.00000 0.00000 113 3PY 0.00034 -0.00004 0.00015 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00007 0.00005 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 0.50629 94 2PY 0.00000 0.00000 0.00000 0.53798 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.57227 96 3S -0.03114 0.30357 0.00000 0.00000 0.00000 97 3PX 0.00000 0.00000 0.11308 0.00000 0.00000 98 3PY 0.00000 0.00000 0.00000 0.11647 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.22455 100 4XX -0.00074 -0.00332 0.00000 0.00000 0.00000 101 4YY -0.00076 -0.00306 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 -0.00003 0.00000 0.00000 108 2PX 0.00000 -0.00003 -0.00011 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 -0.00001 111 3S 0.00001 -0.00031 -0.00124 0.00000 0.00000 112 3PX 0.00005 -0.00111 -0.00198 0.00000 0.00000 113 3PY 0.00000 0.00000 0.00000 0.00038 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00092 115 4XX 0.00000 0.00001 0.00005 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 96 97 98 99 100 96 3S 0.41249 97 3PX 0.00000 0.09581 98 3PY 0.00000 0.00000 0.09665 99 3PZ 0.00000 0.00000 0.00000 0.32853 100 4XX -0.00317 0.00000 0.00000 0.00000 0.00058 101 4YY -0.00348 0.00000 0.00000 0.00000 -0.00001 102 4ZZ -0.00826 0.00000 0.00000 0.00000 0.00005 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 0.00005 0.00000 0.00000 0.00000 107 2S -0.00031 -0.00111 0.00000 0.00000 0.00001 108 2PX -0.00124 -0.00198 0.00000 0.00000 0.00005 109 2PY 0.00000 0.00000 0.00038 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 -0.00092 0.00000 111 3S -0.00109 -0.00396 0.00000 0.00000 0.00031 112 3PX -0.00396 -0.00414 0.00000 0.00000 0.00055 113 3PY 0.00000 0.00000 0.00207 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 -0.00674 0.00000 115 4XX 0.00031 0.00055 0.00000 0.00000 0.00000 116 4YY -0.00005 -0.00009 0.00000 0.00000 0.00000 117 4ZZ -0.00001 -0.00004 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 -0.00003 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00012 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 102 103 104 105 101 4YY 0.00049 102 4ZZ 0.00010 0.00060 103 4XY 0.00000 0.00000 0.00065 104 4XZ 0.00000 0.00000 0.00000 0.00007 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00010 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 -0.00005 -0.00001 0.00000 0.00000 0.00000 112 3PX -0.00009 -0.00004 0.00000 0.00000 0.00000 113 3PY 0.00000 0.00000 -0.00003 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00012 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 106 107 108 109 110 106 12 N 1S 2.06025 107 2S -0.02568 0.38289 108 2PX 0.00000 0.00000 0.50629 109 2PY 0.00000 0.00000 0.00000 0.53798 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.57227 111 3S -0.03114 0.30357 0.00000 0.00000 0.00000 112 3PX 0.00000 0.00000 0.11308 0.00000 0.00000 113 3PY 0.00000 0.00000 0.00000 0.11647 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.22455 115 4XX -0.00074 -0.00332 0.00000 0.00000 0.00000 116 4YY -0.00076 -0.00306 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 0.09581 113 3PY 0.00000 0.00000 0.09665 114 3PZ 0.00000 0.00000 0.00000 0.32853 115 4XX -0.00317 0.00000 0.00000 0.00000 0.00058 116 4YY -0.00348 0.00000 0.00000 0.00000 -0.00001 117 4ZZ -0.00826 0.00000 0.00000 0.00000 0.00005 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 0.00049 117 4ZZ 0.00010 0.00060 118 4XY 0.00000 0.00000 0.00065 119 4XZ 0.00000 0.00000 0.00000 0.00007 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00010 Gross orbital populations: 1 1 1 H 1S 0.52086 2 2S 0.20148 3 3PX 0.01221 4 3PY 0.00807 5 3PZ 0.00700 6 2 H 1S 0.52875 7 2S 0.55189 8 3PX 0.00042 9 3PY 0.00513 10 3PZ 0.00052 11 3 H 1S 0.52086 12 2S 0.20148 13 3PX 0.01221 14 3PY 0.00807 15 3PZ 0.00700 16 4 H 1S 0.52875 17 2S 0.55189 18 3PX 0.00395 19 3PY 0.00160 20 3PZ 0.00052 21 5 H 1S 0.52086 22 2S 0.20148 23 3PX 0.00600 24 3PY 0.01428 25 3PZ 0.00700 26 6 H 1S 0.52875 27 2S 0.55189 28 3PX 0.00395 29 3PY 0.00160 30 3PZ 0.00052 31 7 B 1S 1.99177 32 2S 0.54678 33 2PX 0.63447 34 2PY 0.61130 35 2PZ 0.25163 36 3S 0.24549 37 3PX 0.09912 38 3PY 0.05926 39 3PZ 0.16726 40 4XX 0.02597 41 4YY 0.02927 42 4ZZ -0.02133 43 4XY 0.02978 44 4XZ 0.00820 45 4YZ 0.01361 46 8 B 1S 1.99177 47 2S 0.54678 48 2PX 0.63447 49 2PY 0.61130 50 2PZ 0.25163 51 3S 0.24549 52 3PX 0.09912 53 3PY 0.05926 54 3PZ 0.16726 55 4XX 0.02597 56 4YY 0.02927 57 4ZZ -0.02133 58 4XY 0.02978 59 4XZ 0.00820 60 4YZ 0.01361 61 9 B 1S 1.99177 62 2S 0.54678 63 2PX 0.59972 64 2PY 0.64605 65 2PZ 0.25163 66 3S 0.24549 67 3PX 0.03932 68 3PY 0.11905 69 3PZ 0.16726 70 4XX 0.02927 71 4YY 0.02267 72 4ZZ -0.02133 73 4XY 0.03307 74 4XZ 0.01631 75 4YZ 0.00549 76 10 N 1S 1.99164 77 2S 0.77181 78 2PX 0.88743 79 2PY 0.80676 80 2PZ 0.86380 81 3S 0.79865 82 3PX 0.33531 83 3PY 0.35006 84 3PZ 0.68628 85 4XX -0.00295 86 4YY -0.00372 87 4ZZ -0.01870 88 4XY 0.00303 89 4XZ 0.00113 90 4YZ 0.00056 91 11 N 1S 1.99164 92 2S 0.77181 93 2PX 0.82692 94 2PY 0.86726 95 2PZ 0.86380 96 3S 0.79865 97 3PX 0.34637 98 3PY 0.33900 99 3PZ 0.68628 100 4XX -0.00543 101 4YY -0.00505 102 4ZZ -0.01870 103 4XY 0.00683 104 4XZ 0.00070 105 4YZ 0.00099 106 12 N 1S 1.99164 107 2S 0.77181 108 2PX 0.82692 109 2PY 0.86726 110 2PZ 0.86380 111 3S 0.79865 112 3PX 0.34637 113 3PY 0.33900 114 3PZ 0.68628 115 4XX -0.00543 116 4YY -0.00505 117 4ZZ -0.01870 118 4XY 0.00683 119 4XZ 0.00070 120 4YZ 0.00099 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.455295 -0.003444 -0.000107 0.000008 -0.000107 -0.003444 2 H -0.003444 0.779575 -0.003444 -0.000098 0.000008 -0.000098 3 H -0.000107 -0.003444 0.455295 -0.003444 -0.000107 0.000008 4 H 0.000008 -0.000098 -0.003444 0.779575 -0.003444 -0.000098 5 H -0.000107 0.000008 -0.000107 -0.003444 0.455295 -0.003444 6 H -0.003444 -0.000098 0.000008 -0.000098 -0.003444 0.779575 7 B -0.030039 0.002907 0.000832 0.002907 -0.030039 0.383119 8 B 0.000832 0.002907 -0.030039 0.383119 -0.030039 0.002907 9 B -0.030039 0.383119 -0.030039 0.002907 0.000832 0.002907 10 N 0.002242 -0.000062 0.002242 -0.037326 0.356180 -0.037326 11 N 0.356180 -0.037326 0.002242 -0.000062 0.002242 -0.037326 12 N 0.002242 -0.037326 0.356180 -0.037326 0.002242 -0.000062 7 8 9 10 11 12 1 H -0.030039 0.000832 -0.030039 0.002242 0.356180 0.002242 2 H 0.002907 0.002907 0.383119 -0.000062 -0.037326 -0.037326 3 H 0.000832 -0.030039 -0.030039 0.002242 0.002242 0.356180 4 H 0.002907 0.383119 0.002907 -0.037326 -0.000062 -0.037326 5 H -0.030039 -0.030039 0.000832 0.356180 0.002242 0.002242 6 H 0.383119 0.002907 0.002907 -0.037326 -0.037326 -0.000062 7 B 3.477650 -0.009039 -0.009039 0.460179 0.460179 -0.017041 8 B -0.009039 3.477650 -0.009039 0.460179 -0.017041 0.460179 9 B -0.009039 -0.009039 3.477650 -0.017041 0.460179 0.460179 10 N 0.460179 0.460179 -0.017041 6.335097 -0.026638 -0.026638 11 N 0.460179 -0.017041 0.460179 -0.026638 6.335097 -0.026638 12 N -0.017041 0.460179 0.460179 -0.026638 -0.026638 6.335097 Mulliken charges: 1 1 H 0.250383 2 H -0.086718 3 H 0.250383 4 H -0.086718 5 H 0.250383 6 H -0.086718 7 B 0.307424 8 B 0.307424 9 B 0.307424 10 N -0.471089 11 N -0.471089 12 N -0.471089 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B 0.220706 8 B 0.220706 9 B 0.220706 10 N -0.220706 11 N -0.220706 12 N -0.220706 APT charges: 1 1 H 0.188874 2 H -0.206389 3 H 0.188874 4 H -0.206395 5 H 0.188882 6 H -0.206395 7 B 0.838010 8 B 0.838010 9 B 0.838003 10 N -0.820548 11 N -0.820503 12 N -0.820503 Sum of APT charges = -0.00008 APT charges with hydrogens summed into heavy atoms: 1 7 B 0.631614 8 B 0.631614 9 B 0.631614 10 N -0.631666 11 N -0.631629 12 N -0.631629 Electronic spatial extent (au): = 476.2636 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= -33.2434 YY= -33.2434 ZZ= -36.8214 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1927 YY= 1.1927 ZZ= -2.3854 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 14.3914 ZZZ= 0.0000 XYY= 0.0000 XXY= -14.3914 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -303.8725 YYYY= -303.8725 ZZZZ= -36.6049 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -101.2908 XXZZ= -61.7556 YYZZ= -61.7556 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.977426996234D+02 E-N=-9.594877803679D+02 KE= 2.403795895916D+02 Symmetry A1 KE= 1.512549491180D+02 Symmetry A2 KE= 2.950885236115D+00 Symmetry B1 KE= 8.093658742005D+01 Symmetry B2 KE= 5.237167817469D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (E')--O -14.315462 21.954831 2 (E')--O -14.315462 21.954831 3 (A1')--O -14.315459 21.954764 4 (A1')--O -6.746799 10.796650 5 (E')--O -6.746791 10.794926 6 (E')--O -6.746791 10.794926 7 (A1')--O -0.888509 1.824988 8 (E')--O -0.835117 1.979201 9 (E')--O -0.835117 1.979201 10 (A1')--O -0.551310 1.276473 11 (E')--O -0.524544 1.473057 12 (E')--O -0.524544 1.473057 13 (E')--O -0.433995 1.481261 14 (E')--O -0.433995 1.481261 15 (A2')--O -0.431972 1.596567 16 (A1')--O -0.386488 0.902873 17 (A2")--O -0.361292 1.143141 18 (E')--O -0.319947 1.188451 19 (E')--O -0.319947 1.188451 20 (E")--O -0.275901 1.475443 21 (E")--O -0.275901 1.475443 22 (E")--V 0.024220 1.052963 23 (E")--V 0.024220 1.052963 24 (A1')--V 0.089528 1.039924 25 (E')--V 0.118240 1.085619 26 (E')--V 0.118240 1.085619 27 (A2")--V 0.124975 1.392542 28 (A1')--V 0.169045 1.092045 29 (E')--V 0.196428 1.111773 30 (E')--V 0.196428 1.111773 31 (A2')--V 0.242518 0.752735 32 (E')--V 0.271822 1.069773 33 (E')--V 0.271822 1.069773 34 (A1')--V 0.287090 1.027259 35 (E')--V 0.345622 1.607870 36 (E')--V 0.345622 1.607870 37 (A2")--V 0.421097 1.588636 38 (E')--V 0.454972 1.253654 39 (E')--V 0.454972 1.253654 40 (E")--V 0.479129 1.517014 41 (E")--V 0.479129 1.517014 42 (A1')--V 0.500845 1.391399 43 (E')--V 0.553028 2.133036 44 (E')--V 0.553028 2.133036 45 (A1')--V 0.636773 3.007520 46 (A2')--V 0.670098 2.913796 47 (E')--V 0.763923 2.073278 48 (E')--V 0.763923 2.073278 49 (E")--V 0.790192 2.857758 50 (E")--V 0.790192 2.857758 51 (E')--V 0.838020 2.552413 52 (E')--V 0.838020 2.552413 53 (A1')--V 0.874277 1.928366 54 (A2")--V 0.880280 2.876412 55 (A1')--V 0.884990 2.845176 56 (E')--V 0.889112 2.602051 57 (E')--V 0.889112 2.602051 58 (A2')--V 1.020903 2.261556 59 (E')--V 1.072201 2.407048 60 (E')--V 1.072201 2.407048 61 (A1")--V 1.093473 2.039152 62 (A1')--V 1.110832 2.632454 63 (A2")--V 1.129036 2.032563 64 (E")--V 1.209575 2.101112 65 (E")--V 1.209575 2.101112 66 (E')--V 1.247117 2.313097 67 (E')--V 1.247117 2.313097 68 (E")--V 1.308551 2.291378 69 (E")--V 1.308551 2.291378 70 (A1')--V 1.310370 2.176767 71 (E')--V 1.421695 2.745402 72 (E')--V 1.421695 2.745402 73 (A1')--V 1.498526 2.514554 74 (A2')--V 1.662682 3.325418 75 (E')--V 1.744712 3.159519 76 (E')--V 1.744712 3.159519 77 (E')--V 1.802644 3.023612 78 (E')--V 1.802644 3.023612 79 (E")--V 1.847949 2.817956 80 (E")--V 1.847949 2.817956 81 (A2")--V 1.913977 2.886395 82 (E')--V 1.932774 3.310357 83 (E')--V 1.932774 3.310357 84 (A1')--V 1.989078 3.270344 85 (E")--V 2.148713 3.311192 86 (E")--V 2.148713 3.311192 87 (A2')--V 2.299219 3.603815 88 (A2")--V 2.325159 3.124084 89 (E')--V 2.330692 3.547966 90 (E')--V 2.330692 3.547966 91 (E")--V 2.347316 3.141240 92 (E")--V 2.347316 3.141240 93 (A1')--V 2.356557 3.796365 94 (E')--V 2.376928 3.711589 95 (E')--V 2.376928 3.711589 96 (A2')--V 2.441120 3.419805 97 (A1")--V 2.472436 3.627340 98 (E')--V 2.496169 3.784004 99 (E')--V 2.496169 3.784004 100 (E")--V 2.598348 3.553884 101 (E")--V 2.598348 3.553884 102 (E')--V 2.711186 4.140368 103 (E')--V 2.711186 4.140368 104 (A2")--V 2.735245 3.729288 105 (E')--V 2.900521 4.501331 106 (E')--V 2.900521 4.501331 107 (A1')--V 2.901296 4.661277 108 (A2')--V 3.113255 4.563975 109 (E')--V 3.148203 4.609159 110 (E')--V 3.148203 4.609159 111 (A1')--V 3.152362 5.005702 112 (E')--V 3.442171 5.692305 113 (E')--V 3.442171 5.692305 114 (A1')--V 3.565721 6.696958 115 (E')--V 3.629119 7.638118 116 (E')--V 3.629119 7.638118 117 (A1')--V 4.020282 7.867216 118 (E')--V 4.166177 9.795208 119 (E')--V 4.166177 9.795208 120 (A1')--V 4.313033 8.870846 Total kinetic energy from orbitals= 2.403795895916D+02 Exact polarizability: 62.447 0.000 62.445 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 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) 0.56573 0.16527 2 H 1 S Ryd( 2S) 0.00101 0.62901 3 H 1 px Ryd( 2p) 0.00049 2.94723 4 H 1 py Ryd( 2p) 0.00040 2.65616 5 H 1 pz Ryd( 2p) 0.00039 2.26810 6 H 2 S Val( 1S) 1.07585 0.01000 7 H 2 S Ryd( 2S) 0.00025 0.73748 8 H 2 px Ryd( 2p) 0.00001 2.39949 9 H 2 py Ryd( 2p) 0.00042 2.96325 10 H 2 pz Ryd( 2p) 0.00001 2.22599 11 H 3 S Val( 1S) 0.56573 0.16527 12 H 3 S Ryd( 2S) 0.00101 0.62901 13 H 3 px Ryd( 2p) 0.00049 2.94723 14 H 3 py Ryd( 2p) 0.00040 2.65616 15 H 3 pz Ryd( 2p) 0.00039 2.26810 16 H 4 S Val( 1S) 1.07585 0.01000 17 H 4 S Ryd( 2S) 0.00025 0.73748 18 H 4 px Ryd( 2p) 0.00032 2.82231 19 H 4 py Ryd( 2p) 0.00011 2.54043 20 H 4 pz Ryd( 2p) 0.00001 2.22599 21 H 5 S Val( 1S) 0.56573 0.16527 22 H 5 S Ryd( 2S) 0.00101 0.62901 23 H 5 px Ryd( 2p) 0.00035 2.51063 24 H 5 py Ryd( 2p) 0.00053 3.09276 25 H 5 pz Ryd( 2p) 0.00039 2.26810 26 H 6 S Val( 1S) 1.07585 0.01000 27 H 6 S Ryd( 2S) 0.00025 0.73748 28 H 6 px Ryd( 2p) 0.00032 2.82231 29 H 6 py Ryd( 2p) 0.00011 2.54043 30 H 6 pz Ryd( 2p) 0.00001 2.22599 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 3.14032 35 B 7 px Val( 2p) 0.68982 0.19762 36 B 7 px Ryd( 3p) 0.00365 0.57869 37 B 7 py Val( 2p) 0.54926 0.19360 38 B 7 py Ryd( 3p) 0.00446 0.49237 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) 0.00072 1.52590 43 B 7 dyz Ryd( 3d) 0.00102 1.56178 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 3.14032 50 B 8 px Val( 2p) 0.68982 0.19762 51 B 8 px Ryd( 3p) 0.00365 0.57869 52 B 8 py Val( 2p) 0.54926 0.19360 53 B 8 py Ryd( 3p) 0.00446 0.49237 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 2.20027 57 B 8 dxz Ryd( 3d) 0.00072 1.52590 58 B 8 dyz Ryd( 3d) 0.00102 1.56178 59 B 8 dx2y2 Ryd( 3d) 0.00177 2.08651 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 3.14032 65 B 9 px Val( 2p) 0.47898 0.19159 66 B 9 px Ryd( 3p) 0.00486 0.44921 67 B 9 py Val( 2p) 0.76010 0.19963 68 B 9 py Ryd( 3p) 0.00325 0.62185 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) 0.00117 1.57972 73 B 9 dyz Ryd( 3d) 0.00057 1.50797 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) 1.38326 -0.58958 78 N 10 S Ryd( 3S) 0.00034 1.59057 79 N 10 S Ryd( 4S) 0.00002 3.78968 80 N 10 px Val( 2p) 1.60172 -0.28165 81 N 10 px Ryd( 3p) 0.00094 1.15452 82 N 10 py Val( 2p) 1.48618 -0.22333 83 N 10 py Ryd( 3p) 0.00238 1.28104 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 2.54160 87 N 10 dxz Ryd( 3d) 0.00004 1.98331 88 N 10 dyz Ryd( 3d) 0.00007 1.94397 89 N 10 dx2y2 Ryd( 3d) 0.00039 2.73149 90 N 10 dz2 Ryd( 3d) 0.00040 2.36135 91 N 11 S Cor( 1S) 1.99943 -14.13063 92 N 11 S Val( 2S) 1.38326 -0.58958 93 N 11 S Ryd( 3S) 0.00034 1.59057 94 N 11 S Ryd( 4S) 0.00002 3.78968 95 N 11 px Val( 2p) 1.51507 -0.23791 96 N 11 px Ryd( 3p) 0.00202 1.24941 97 N 11 py Val( 2p) 1.57283 -0.26707 98 N 11 py Ryd( 3p) 0.00130 1.18615 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 2.68402 102 N 11 dxz Ryd( 3d) 0.00006 1.95380 103 N 11 dyz Ryd( 3d) 0.00005 1.97347 104 N 11 dx2y2 Ryd( 3d) 0.00021 2.58907 105 N 11 dz2 Ryd( 3d) 0.00040 2.36135 106 N 12 S Cor( 1S) 1.99943 -14.13063 107 N 12 S Val( 2S) 1.38326 -0.58958 108 N 12 S Ryd( 3S) 0.00034 1.59057 109 N 12 S Ryd( 4S) 0.00002 3.78968 110 N 12 px Val( 2p) 1.51507 -0.23791 111 N 12 px Ryd( 3p) 0.00202 1.24941 112 N 12 py Val( 2p) 1.57283 -0.26707 113 N 12 py Ryd( 3p) 0.00130 1.18615 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 2.68402 117 N 12 dxz Ryd( 3d) 0.00006 1.95380 118 N 12 dyz Ryd( 3d) 0.00005 1.97347 119 N 12 dx2y2 Ryd( 3d) 0.00021 2.58907 120 N 12 dz2 Ryd( 3d) 0.00040 2.36135 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 0.43198 0.00000 0.56573 0.00228 0.56802 H 2 -0.07654 0.00000 1.07585 0.00069 1.07654 H 3 0.43198 0.00000 0.56573 0.00228 0.56802 H 4 -0.07654 0.00000 1.07585 0.00069 1.07654 H 5 0.43198 0.00000 0.56573 0.00228 0.56802 H 6 -0.07654 0.00000 1.07585 0.00069 1.07654 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( 0.57) H 2 1S( 1.08) H 3 1S( 0.57) H 4 1S( 1.08) H 5 1S( 0.57) H 6 1S( 1.08) 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 41.27973 0.72027 6 15 0 0 0 3 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 11.99579 ( 99.965% of 12) Valence Lewis 29.28394 ( 97.613% of 30) ================== ============================ Total Lewis 41.27973 ( 98.285% of 42) ----------------------------------------------------- Valence non-Lewis 0.67702 ( 1.612% of 42) Rydberg non-Lewis 0.04325 ( 0.103% of 42) ================== ============================ Total non-Lewis 0.72027 ( 1.715% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98495) BD ( 1) H 1 - N 11 ( 28.08%) 0.5299* H 1 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 -0.0256 0.0148 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 0.7606 0.0113 -0.4391 -0.0065 0.0000 0.0000 -0.0105 0.0000 0.0000 0.0061 -0.0119 2. (1.98670) BD ( 1) H 2 - B 9 ( 54.03%) 0.7351* H 2 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0000 0.0192 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 0.0000 0.0000 -0.7899 0.0269 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0236 -0.0098 3. (1.98495) BD ( 1) H 3 - N 12 ( 28.08%) 0.5299* H 3 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 -0.0256 -0.0148 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 0.7606 0.0113 0.4391 0.0065 0.0000 0.0000 -0.0105 0.0000 0.0000 -0.0061 0.0119 4. (1.98670) BD ( 1) H 4 - B 8 ( 54.03%) 0.7351* H 4 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0166 -0.0096 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 -0.6840 0.0233 0.3949 -0.0134 0.0000 0.0000 -0.0204 0.0000 0.0000 0.0118 -0.0098 5. (1.98495) BD ( 1) H 5 - N 10 ( 28.08%) 0.5299* H 5 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 0.0000 -0.0295 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 0.0000 0.0000 0.8782 0.0130 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0122 -0.0119 6. (1.98670) BD ( 1) H 6 - B 7 ( 54.03%) 0.7351* H 6 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 -0.0166 -0.0096 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 0.6840 -0.0233 0.3949 -0.0134 0.0000 0.0000 0.0204 0.0000 0.0000 0.0118 -0.0098 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 -0.7260 -0.0213 0.3933 0.0538 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 0.7071 -0.0001 -0.3379 0.0159 0.0000 0.0000 -0.0057 0.0000 0.0000 0.0044 -0.0085 8. (1.98438) BD ( 1) B 7 - N 11 ( 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 -0.0224 0.0359 -0.8253 -0.0453 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 0.0609 0.0137 0.7813 -0.0081 0.0000 0.0000 0.0009 0.0000 0.0000 -0.0071 -0.0085 9. (1.82090) BD ( 2) B 7 - N 11 ( 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 -0.0096 -0.0606 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 -0.0037 0.0027 0.0000 0.0000 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 -0.7260 -0.0213 -0.3933 -0.0538 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 0.7071 -0.0001 0.3379 -0.0159 0.0000 0.0000 -0.0057 0.0000 0.0000 -0.0044 0.0085 11. (1.82090) BD ( 2) B 8 - N 10 ( 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 0.0573 0.0220 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 -0.0005 -0.0046 0.0000 0.0000 12. (1.98438) BD ( 1) B 8 - N 12 ( 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 0.0224 -0.0359 -0.8253 -0.0453 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 -0.0609 -0.0137 0.7813 -0.0081 0.0000 0.0000 -0.0009 0.0000 0.0000 -0.0071 -0.0085 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 -0.7036 -0.0572 -0.4321 0.0085 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 0.6461 -0.0138 0.4434 0.0079 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 -0.7036 -0.0572 0.4321 -0.0085 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 0.6461 -0.0138 -0.4434 -0.0079 0.0000 0.0000 -0.0067 0.0000 0.0000 0.0028 -0.0085 15. (1.82090) 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 -0.0477 0.0386 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 0.0042 0.0019 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 0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99917) CR ( 1) B 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0008 0.0000 0.0000 -0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99917) CR ( 1) B 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0008 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99943) CR ( 1) N 10 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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. (0.00102) RY*( 1) H 1 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 0.1036 -0.0598 0.0000 23. (0.00039) RY*( 2) H 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 24. (0.00035) RY*( 3) H 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.5000 0.8660 0.0000 25. (0.00001) RY*( 4) H 1 s( 1.52%)p64.89( 98.48%) 26. (0.00025) RY*( 1) H 2 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 0.0000 -0.0347 0.0000 27. (0.00001) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 28. (0.00001) RY*( 3) H 2 s( 0.16%)p99.99( 99.84%) 29. (0.00001) RY*( 4) H 2 s( 0.00%)p 1.00(100.00%) 30. (0.00102) RY*( 1) H 3 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 -0.1036 -0.0598 0.0000 31. (0.00039) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 32. (0.00035) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.5000 0.8660 0.0000 33. (0.00001) RY*( 4) H 3 s( 1.52%)p64.89( 98.48%) 34. (0.00025) RY*( 1) H 4 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 -0.0301 0.0174 0.0000 35. (0.00001) RY*( 2) H 4 s( 0.12%)p99.99( 99.88%) 36. (0.00001) RY*( 3) H 4 s( 0.04%)p99.99( 99.96%) 37. (0.00001) RY*( 4) H 4 s( 0.00%)p 1.00(100.00%) 38. (0.00102) RY*( 1) H 5 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 0.0000 0.1196 0.0000 39. (0.00039) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 40. (0.00035) RY*( 3) H 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 41. (0.00001) RY*( 4) H 5 s( 1.52%)p64.89( 98.48%) 42. (0.00025) RY*( 1) H 6 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 0.0301 0.0174 0.0000 43. (0.00001) RY*( 2) H 6 s( 0.12%)p99.99( 99.88%) 44. (0.00001) RY*( 3) H 6 s( 0.04%)p99.99( 99.96%) 45. (0.00001) RY*( 4) H 6 s( 0.00%)p 1.00(100.00%) 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 -0.0349 -0.7744 -0.0202 -0.4471 0.0000 0.0000 0.3829 0.0000 0.0000 0.2211 -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 0.0409 -0.4983 -0.0709 0.8630 0.0000 0.0000 -0.0067 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 -0.0162 0.0000 -0.4913 0.8695 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 -0.0258 0.1483 -0.0149 0.0856 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 0.0000 0.0288 0.0091 -0.0499 -0.0158 0.0000 0.0000 -0.4991 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 0.0067 -0.1172 0.0039 -0.0677 0.0000 0.0000 -0.2928 0.0000 0.0000 -0.1690 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 -0.5335 -0.2867 0.0000 0.0000 53. (0.00000) RY*( 8) B 7 s( 26.30%)p 0.57( 14.99%)d 2.23( 58.71%) 54. (0.00000) RY*( 9) B 7 s( 0.00%)p 1.00( 36.80%)d 1.72( 63.20%) 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 0.0349 0.7744 -0.0202 -0.4471 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 -0.0409 0.4983 -0.0709 0.8630 0.0000 0.0000 0.0067 0.0000 0.0000 0.0117 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 0.0162 0.0000 0.5074 0.8602 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 0.0258 -0.1483 -0.0149 0.0856 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 0.0000 -0.0288 -0.0091 -0.0499 -0.0158 0.0000 0.0000 0.4991 0.0000 0.0000 0.8644 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 -0.0067 0.1172 0.0039 -0.0677 0.0000 0.0000 0.2928 0.0000 0.0000 -0.1690 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 0.5151 -0.3186 0.0000 0.0000 63. (0.00000) RY*( 8) B 8 s( 26.30%)p 0.57( 14.99%)d 2.23( 58.71%) 64. (0.00000) RY*( 9) B 8 s( 0.00%)p 1.00( 36.80%)d 1.72( 63.20%) 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 0.0000 0.0000 0.0403 0.8942 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 -0.0818 0.9966 0.0000 0.0000 0.0000 0.0000 0.0135 0.0000 0.0000 0.0000 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 -0.0162 0.0000 0.9987 -0.0093 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 0.0000 0.0000 0.0297 -0.1712 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 0.0000 -0.0577 -0.0182 0.0000 0.0000 0.0000 0.0000 0.9982 0.0000 0.0000 0.0000 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 0.0000 0.0000 -0.0077 0.1354 0.0000 0.0000 0.0000 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 0.0184 0.6054 0.0000 0.0000 73. (0.00000) RY*( 8) B 9 s( 0.00%)p 1.00( 36.80%)d 1.72( 63.20%) 74. (0.00000) RY*( 9) B 9 s( 26.31%)p 0.57( 14.95%)d 2.23( 58.74%) 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 0.0000 0.0000 0.0039 0.9617 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 0.0009 0.9952 0.0000 0.0000 0.0000 0.0000 0.0978 0.0000 0.0000 0.0000 0.0000 78. (0.00010) RY*( 3) N 10 s( 81.14%)p 0.00( 0.12%)d 0.23( 18.74%) 0.0000 -0.0044 0.8799 0.1930 0.0000 0.0000 0.0051 0.0342 0.0000 0.0000 0.0000 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( 41.95%)d 1.38( 58.05%) 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%)d17.79( 94.64%) 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 0.0034 0.8329 -0.0020 -0.4809 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 0.0005 0.4976 0.0008 0.8619 0.0000 0.0000 0.0489 0.0000 0.0000 0.0847 0.0000 88. (0.00010) RY*( 3) N 11 s( 81.14%)p 0.00( 0.12%)d 0.23( 18.74%) 0.0000 -0.0044 0.8799 0.1930 0.0044 0.0296 -0.0025 -0.0171 0.0000 0.0000 -0.3285 0.0000 0.0000 0.1896 -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( 41.95%)d 1.38( 58.05%) 94. (0.00001) RY*( 9) N 11 s( 13.28%)p 0.54( 7.22%)d 5.99( 79.50%) 95. (0.00001) RY*(10) N 11 s( 5.27%)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 -0.0034 -0.8329 -0.0020 -0.4809 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 -0.0005 -0.4976 0.0008 0.8619 0.0000 0.0000 -0.0489 0.0000 0.0000 0.0847 0.0000 98. (0.00010) RY*( 3) N 12 s( 81.14%)p 0.00( 0.12%)d 0.23( 18.74%) 0.0000 -0.0044 0.8799 0.1930 -0.0044 -0.0296 -0.0025 -0.0171 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( 41.95%)d 1.38( 58.05%) 104. (0.00001) RY*( 9) N 12 s( 13.28%)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. (0.01234) BD*( 1) H 1 - N 11 ( 71.92%) 0.8481* H 1 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 -0.0256 0.0148 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 0.7606 0.0113 -0.4391 -0.0065 0.0000 0.0000 -0.0105 0.0000 0.0000 0.0061 -0.0119 107. (0.00614) BD*( 1) H 2 - B 9 ( 45.97%) 0.6780* H 2 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0002 0.0000 -0.0192 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 0.0000 0.0000 0.7899 -0.0269 0.0000 0.0000 0.0000 0.0000 0.0000 0.0236 0.0098 108. (0.01234) BD*( 1) H 3 - N 12 ( 71.92%) 0.8481* H 3 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 -0.0256 -0.0148 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 0.7606 0.0113 0.4391 0.0065 0.0000 0.0000 -0.0105 0.0000 0.0000 -0.0061 0.0119 109. (0.00614) BD*( 1) H 4 - B 8 ( 45.97%) 0.6780* H 4 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0002 -0.0166 0.0096 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 0.6840 -0.0233 -0.3949 0.0134 0.0000 0.0000 0.0204 0.0000 0.0000 -0.0118 0.0098 110. (0.01234) BD*( 1) H 5 - N 10 ( 71.92%) 0.8481* H 5 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 0.0000 -0.0295 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 0.0000 0.0000 0.8782 0.0130 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0122 -0.0119 111. (0.00614) BD*( 1) H 6 - B 7 ( 45.97%) 0.6780* H 6 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0002 0.0166 0.0096 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 -0.6840 0.0233 -0.3949 0.0134 0.0000 0.0000 -0.0204 0.0000 0.0000 -0.0118 0.0098 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 -0.7260 -0.0213 0.3933 0.0538 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 0.7071 -0.0001 -0.3379 0.0159 0.0000 0.0000 -0.0057 0.0000 0.0000 0.0044 -0.0085 113. (0.01539) BD*( 1) B 7 - N 11 ( 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 -0.0224 0.0359 -0.8253 -0.0453 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 0.0609 0.0137 0.7813 -0.0081 0.0000 0.0000 0.0009 0.0000 0.0000 -0.0071 -0.0085 114. (0.17642) BD*( 2) B 7 - N 11 ( 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 -0.0096 -0.0606 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 -0.0037 0.0027 0.0000 0.0000 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 -0.7260 -0.0213 -0.3933 -0.0538 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 0.7071 -0.0001 0.3379 -0.0159 0.0000 0.0000 -0.0057 0.0000 0.0000 -0.0044 0.0085 116. (0.17642) BD*( 2) B 8 - N 10 ( 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 0.0573 0.0220 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 -0.0005 -0.0046 0.0000 0.0000 117. (0.01539) BD*( 1) B 8 - N 12 ( 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 0.0224 -0.0359 -0.8253 -0.0453 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 -0.0609 -0.0137 0.7813 -0.0081 0.0000 0.0000 -0.0009 0.0000 0.0000 -0.0071 -0.0085 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 -0.7036 -0.0572 -0.4321 0.0085 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 0.6461 -0.0138 0.4434 0.0079 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 -0.7036 -0.0572 0.4321 -0.0085 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 0.6461 -0.0138 -0.4434 -0.0079 0.0000 0.0000 -0.0067 0.0000 0.0000 0.0028 -0.0085 120. (0.17642) 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 -0.0477 0.0386 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 0.0042 0.0019 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 90.0 151.4 90.0 149.1 2.3 90.0 335.5 4.1 8. BD ( 1) B 7 - N 11 90.0 268.6 90.0 270.9 2.3 90.0 84.5 4.1 9. BD ( 2) B 7 - N 11 90.0 268.6 0.0 0.0 90.0 0.0 0.0 90.0 10. BD ( 1) B 8 - N 10 90.0 28.6 90.0 30.9 2.3 90.0 204.5 4.1 11. BD ( 2) B 8 - N 10 90.0 28.6 0.0 0.0 90.0 0.0 0.0 90.0 12. BD ( 1) B 8 - N 12 90.0 271.4 90.0 269.1 2.3 90.0 95.5 4.1 13. BD ( 1) B 9 - N 11 90.0 31.4 90.0 29.1 2.3 90.0 215.5 4.1 14. BD ( 1) B 9 - N 12 90.0 148.6 90.0 150.9 2.3 90.0 324.5 4.1 15. BD ( 2) B 9 - N 12 90.0 148.6 0.0 0.0 90.0 0.0 0.0 90.0 114. BD*( 2) B 7 - N 11 90.0 268.6 0.0 0.0 90.0 0.0 0.0 90.0 116. BD*( 2) B 8 - N 10 90.0 28.6 0.0 0.0 90.0 0.0 0.0 90.0 120. BD*( 2) B 9 - N 12 90.0 148.6 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 - N 11 / 46. RY*( 1) B 7 0.90 1.53 0.033 1. BD ( 1) H 1 - N 11 / 66. RY*( 1) B 9 0.90 1.53 0.033 1. BD ( 1) H 1 - N 11 /112. BD*( 1) B 7 - N 10 1.83 1.12 0.040 1. BD ( 1) H 1 - N 11 /113. BD*( 1) B 7 - N 11 1.12 1.12 0.032 1. BD ( 1) H 1 - N 11 /118. BD*( 1) B 9 - N 11 1.12 1.12 0.032 1. BD ( 1) H 1 - N 11 /119. BD*( 1) B 9 - N 12 1.83 1.12 0.040 2. BD ( 1) H 2 - B 9 / 86. RY*( 1) N 11 0.70 1.88 0.032 2. BD ( 1) H 2 - B 9 / 96. RY*( 1) N 12 0.70 1.88 0.032 2. BD ( 1) H 2 - B 9 /113. BD*( 1) B 7 - N 11 3.38 0.91 0.050 2. BD ( 1) H 2 - B 9 /117. BD*( 1) B 8 - N 12 3.38 0.91 0.050 3. BD ( 1) H 3 - N 12 / 56. RY*( 1) B 8 0.90 1.53 0.033 3. BD ( 1) H 3 - N 12 / 66. RY*( 1) B 9 0.90 1.53 0.033 3. BD ( 1) H 3 - N 12 /115. BD*( 1) B 8 - N 10 1.83 1.12 0.040 3. BD ( 1) H 3 - N 12 /117. BD*( 1) B 8 - N 12 1.12 1.12 0.032 3. BD ( 1) H 3 - N 12 /118. BD*( 1) B 9 - N 11 1.83 1.12 0.040 3. BD ( 1) H 3 - N 12 /119. BD*( 1) B 9 - N 12 1.12 1.12 0.032 4. BD ( 1) H 4 - B 8 / 76. RY*( 1) N 10 0.70 1.88 0.032 4. BD ( 1) H 4 - B 8 / 96. RY*( 1) N 12 0.70 1.88 0.032 4. BD ( 1) H 4 - B 8 /112. BD*( 1) B 7 - N 10 3.38 0.91 0.050 4. BD ( 1) H 4 - B 8 /119. BD*( 1) B 9 - N 12 3.38 0.91 0.050 5. BD ( 1) H 5 - N 10 / 46. RY*( 1) B 7 0.90 1.53 0.033 5. BD ( 1) H 5 - N 10 / 56. RY*( 1) B 8 0.90 1.53 0.033 5. BD ( 1) H 5 - N 10 /112. BD*( 1) B 7 - N 10 1.12 1.12 0.032 5. BD ( 1) H 5 - N 10 /113. BD*( 1) B 7 - N 11 1.83 1.12 0.040 5. BD ( 1) H 5 - N 10 /115. BD*( 1) B 8 - N 10 1.12 1.12 0.032 5. BD ( 1) H 5 - N 10 /117. BD*( 1) B 8 - N 12 1.83 1.12 0.040 6. BD ( 1) H 6 - B 7 / 76. RY*( 1) N 10 0.70 1.88 0.032 6. BD ( 1) H 6 - B 7 / 86. RY*( 1) N 11 0.70 1.88 0.032 6. BD ( 1) H 6 - B 7 /115. BD*( 1) B 8 - N 10 3.38 0.91 0.050 6. BD ( 1) H 6 - B 7 /118. BD*( 1) B 9 - N 11 3.38 0.91 0.050 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 /106. BD*( 1) H 1 - N 11 1.89 1.18 0.042 7. BD ( 1) B 7 - N 10 /109. BD*( 1) H 4 - B 8 1.52 1.20 0.038 7. BD ( 1) B 7 - N 10 /110. BD*( 1) H 5 - N 10 1.64 1.18 0.039 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 /117. BD*( 1) B 8 - N 12 0.63 1.19 0.025 8. BD ( 1) B 7 - N 11 / 67. RY*( 2) B 9 1.29 1.11 0.034 8. BD ( 1) B 7 - N 11 /106. BD*( 1) H 1 - N 11 1.64 1.18 0.039 8. BD ( 1) B 7 - N 11 /107. BD*( 1) H 2 - B 9 1.52 1.20 0.038 8. BD ( 1) B 7 - N 11 /110. BD*( 1) H 5 - N 10 1.89 1.18 0.042 8. BD ( 1) B 7 - N 11 /118. BD*( 1) B 9 - N 11 5.00 1.19 0.069 8. BD ( 1) B 7 - N 11 /119. BD*( 1) B 9 - N 12 0.63 1.19 0.025 9. BD ( 2) B 7 - N 11 / 23. RY*( 2) H 1 0.74 2.54 0.040 9. BD ( 2) B 7 - N 11 / 68. RY*( 3) B 9 0.95 1.85 0.039 9. BD ( 2) B 7 - N 11 / 72. RY*( 7) B 9 1.18 1.08 0.033 9. BD ( 2) B 7 - N 11 /114. BD*( 2) B 7 - N 11 0.72 0.33 0.014 9. BD ( 2) B 7 - N 11 /120. BD*( 2) B 9 - N 12 37.57 0.33 0.100 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 /108. BD*( 1) H 3 - N 12 1.89 1.18 0.042 10. BD ( 1) B 8 - N 10 /110. BD*( 1) H 5 - N 10 1.64 1.18 0.039 10. BD ( 1) B 8 - N 10 /111. BD*( 1) H 6 - 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 /113. BD*( 1) B 7 - N 11 0.63 1.19 0.025 11. BD ( 2) B 8 - N 10 / 39. RY*( 2) H 5 0.74 2.54 0.040 11. BD ( 2) B 8 - N 10 / 48. RY*( 3) B 7 0.95 1.85 0.039 11. BD ( 2) B 8 - N 10 / 52. RY*( 7) B 7 1.18 1.08 0.033 11. BD ( 2) B 8 - N 10 /114. BD*( 2) B 7 - N 11 37.57 0.33 0.100 11. BD ( 2) B 8 - N 10 /116. BD*( 2) B 8 - N 10 0.72 0.33 0.014 12. BD ( 1) B 8 - N 12 / 67. RY*( 2) B 9 1.29 1.11 0.034 12. BD ( 1) B 8 - N 12 /107. BD*( 1) H 2 - B 9 1.52 1.20 0.038 12. BD ( 1) B 8 - N 12 /108. BD*( 1) H 3 - N 12 1.64 1.18 0.039 12. BD ( 1) B 8 - N 12 /110. BD*( 1) H 5 - N 10 1.89 1.18 0.042 12. BD ( 1) B 8 - N 12 /118. BD*( 1) B 9 - N 11 0.63 1.19 0.025 12. BD ( 1) B 8 - N 12 /119. BD*( 1) B 9 - N 12 5.00 1.19 0.069 13. BD ( 1) B 9 - N 11 / 47. RY*( 2) B 7 1.29 1.11 0.034 13. BD ( 1) B 9 - N 11 /106. BD*( 1) H 1 - N 11 1.64 1.18 0.039 13. BD ( 1) B 9 - N 11 /108. BD*( 1) H 3 - N 12 1.89 1.18 0.042 13. BD ( 1) B 9 - N 11 /111. BD*( 1) H 6 - B 7 1.52 1.20 0.038 13. BD ( 1) B 9 - N 11 /112. BD*( 1) B 7 - N 10 0.63 1.19 0.025 13. BD ( 1) B 9 - N 11 /113. BD*( 1) B 7 - N 11 5.00 1.19 0.069 14. BD ( 1) B 9 - N 12 / 57. RY*( 2) B 8 1.29 1.11 0.034 14. BD ( 1) B 9 - N 12 /106. BD*( 1) H 1 - N 11 1.89 1.18 0.042 14. BD ( 1) B 9 - N 12 /108. BD*( 1) H 3 - N 12 1.64 1.18 0.039 14. BD ( 1) B 9 - N 12 /109. BD*( 1) H 4 - B 8 1.52 1.20 0.038 14. BD ( 1) B 9 - N 12 /115. BD*( 1) B 8 - N 10 0.63 1.19 0.025 14. BD ( 1) B 9 - N 12 /117. BD*( 1) B 8 - N 12 5.00 1.19 0.069 15. BD ( 2) B 9 - N 12 / 31. RY*( 2) H 3 0.74 2.54 0.040 15. BD ( 2) B 9 - N 12 / 58. RY*( 3) B 8 0.95 1.85 0.039 15. BD ( 2) B 9 - N 12 / 62. RY*( 7) B 8 1.18 1.08 0.033 15. BD ( 2) B 9 - N 12 /116. BD*( 2) B 8 - N 10 37.57 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 /106. BD*( 1) H 1 - N 11 0.94 7.14 0.074 16. CR ( 1) B 7 /110. BD*( 1) H 5 - N 10 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 /118. BD*( 1) B 9 - N 11 2.03 7.16 0.108 17. CR ( 1) B 8 /108. BD*( 1) H 3 - N 12 0.94 7.14 0.074 17. CR ( 1) B 8 /110. BD*( 1) H 5 - 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 /119. BD*( 1) B 9 - N 12 2.03 7.16 0.108 18. CR ( 1) B 9 /106. BD*( 1) H 1 - N 11 0.94 7.14 0.074 18. CR ( 1) B 9 /108. BD*( 1) H 3 - N 12 0.94 7.14 0.074 18. CR ( 1) B 9 /113. BD*( 1) B 7 - N 11 2.03 7.16 0.108 18. CR ( 1) B 9 /117. BD*( 1) B 8 - N 12 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 / 47. RY*( 2) B 7 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 /113. BD*( 1) B 7 - 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 / 57. RY*( 2) B 8 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 /117. BD*( 1) B 8 - N 12 0.75 14.64 0.094 21. CR ( 1) N 12 /119. BD*( 1) B 9 - N 12 0.75 14.64 0.094 114. BD*( 2) B 7 - N 11 / 48. RY*( 3) B 7 0.52 1.51 0.084 114. BD*( 2) B 7 - N 11 / 52. RY*( 7) B 7 1.60 0.75 0.104 116. BD*( 2) B 8 - N 10 / 58. RY*( 3) B 8 0.52 1.51 0.084 116. BD*( 2) B 8 - N 10 / 62. RY*( 7) B 8 1.60 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 1.60 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 - N 11 1.98495 -0.61480 112(v),119(v),113(g),118(g) 46(v),66(v) 2. BD ( 1) H 2 - B 9 1.98670 -0.40393 113(v),117(v),86(v),96(v) 3. BD ( 1) H 3 - N 12 1.98495 -0.61480 115(v),118(v),117(g),119(g) 56(v),66(v) 4. BD ( 1) H 4 - B 8 1.98670 -0.40393 112(v),119(v),76(v),96(v) 5. BD ( 1) H 5 - N 10 1.98495 -0.61480 113(v),117(v),112(g),115(g) 46(v),56(v) 6. BD ( 1) H 6 - B 7 1.98670 -0.40393 115(v),118(v),76(v),86(v) 7. BD ( 1) B 7 - N 10 1.98438 -0.68870 115(g),106(v),110(g),109(v) 57(v),117(v) 8. BD ( 1) B 7 - N 11 1.98438 -0.68870 118(g),110(v),106(g),107(v) 67(v),119(v) 9. BD ( 2) B 7 - N 11 1.82090 -0.27139 120(v),72(v),68(v),23(v) 114(g) 10. BD ( 1) B 8 - N 10 1.98438 -0.68870 112(g),108(v),110(g),111(v) 47(v),113(v) 11. BD ( 2) B 8 - N 10 1.82090 -0.27139 114(v),52(v),48(v),39(v) 116(g) 12. BD ( 1) B 8 - N 12 1.98438 -0.68870 119(g),110(v),108(g),107(v) 67(v),118(v) 13. BD ( 1) B 9 - N 11 1.98438 -0.68870 113(g),108(v),106(g),111(v) 47(v),112(v) 14. BD ( 1) B 9 - N 12 1.98438 -0.68870 117(g),106(v),108(g),109(v) 57(v),115(v) 15. BD ( 2) B 9 - N 12 1.82090 -0.27139 116(v),62(v),58(v),31(v) 120(g) 16. CR ( 1) B 7 1.99917 -6.65246 115(v),118(v),106(v),110(v) 17. CR ( 1) B 8 1.99917 -6.65246 112(v),119(v),108(v),110(v) 18. CR ( 1) B 9 1.99917 -6.65246 113(v),117(v),106(v),108(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 47(v),67(v),113(g),118(g) 21. CR ( 1) N 12 1.99943 -14.13097 57(v),67(v),117(g),119(g) 22. RY*( 1) H 1 0.00102 0.69915 23. RY*( 2) H 1 0.00039 2.26810 24. RY*( 3) H 1 0.00035 2.51063 25. RY*( 4) H 1 0.00001 3.01236 26. RY*( 1) H 2 0.00025 0.73513 27. RY*( 2) H 2 0.00001 2.39949 28. RY*( 3) H 2 0.00001 2.96291 29. RY*( 4) H 2 0.00001 2.22599 30. RY*( 1) H 3 0.00102 0.69915 31. RY*( 2) H 3 0.00039 2.26810 32. RY*( 3) H 3 0.00035 2.51063 33. RY*( 4) H 3 0.00001 3.01236 34. RY*( 1) H 4 0.00025 0.73513 35. RY*( 2) H 4 0.00001 2.82214 36. RY*( 3) H 4 0.00001 2.54026 37. RY*( 4) H 4 0.00001 2.22599 38. RY*( 1) H 5 0.00102 0.69915 39. RY*( 2) H 5 0.00039 2.26810 40. RY*( 3) H 5 0.00035 2.51063 41. RY*( 4) H 5 0.00001 3.01236 42. RY*( 1) H 6 0.00025 0.73513 43. RY*( 2) H 6 0.00001 2.82214 44. RY*( 3) H 6 0.00001 2.54026 45. RY*( 4) H 6 0.00001 2.22599 46. RY*( 1) B 7 0.00332 0.91844 47. RY*( 2) B 7 0.00272 0.42621 48. RY*( 3) B 7 0.00202 1.57571 49. RY*( 4) B 7 0.00072 0.92300 50. RY*( 5) B 7 0.00042 2.00894 51. RY*( 6) B 7 0.00021 2.78006 52. RY*( 7) B 7 0.00012 0.80976 53. RY*( 8) B 7 0.00000 2.16667 54. RY*( 9) B 7 0.00000 1.14489 55. RY*( 10) B 7 0.00001 1.89137 56. RY*( 1) B 8 0.00332 0.91844 57. RY*( 2) B 8 0.00272 0.42621 58. RY*( 3) B 8 0.00202 1.57571 59. RY*( 4) B 8 0.00072 0.92300 60. RY*( 5) B 8 0.00042 2.00894 61. RY*( 6) B 8 0.00021 2.78006 62. RY*( 7) B 8 0.00012 0.80976 63. RY*( 8) B 8 0.00000 2.16667 64. RY*( 9) B 8 0.00000 1.14489 65. RY*( 10) B 8 0.00001 1.89137 66. RY*( 1) B 9 0.00332 0.91844 67. RY*( 2) B 9 0.00272 0.42621 68. RY*( 3) B 9 0.00202 1.57571 69. RY*( 4) B 9 0.00072 0.92300 70. RY*( 5) B 9 0.00042 2.00894 71. RY*( 6) B 9 0.00021 2.78006 72. RY*( 7) B 9 0.00012 0.80976 73. RY*( 8) B 9 0.00000 1.14489 74. RY*( 9) B 9 0.00000 2.16902 75. RY*( 10) B 9 0.00001 1.88902 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 2.12710 79. RY*( 4) N 10 0.00009 1.25328 80. RY*( 5) N 10 0.00004 1.98326 81. RY*( 6) N 10 0.00003 2.50496 82. RY*( 7) N 10 0.00002 3.43782 83. RY*( 8) N 10 0.00000 1.51069 84. RY*( 9) N 10 0.00001 2.49535 85. RY*( 10) N 10 0.00001 2.22086 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 2.12710 89. RY*( 4) N 11 0.00009 1.25328 90. RY*( 5) N 11 0.00004 1.98326 91. RY*( 6) N 11 0.00003 2.50496 92. RY*( 7) N 11 0.00002 3.44129 93. RY*( 8) N 11 0.00000 1.51069 94. RY*( 9) N 11 0.00001 2.49067 95. RY*( 10) N 11 0.00001 2.22207 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 2.12710 99. RY*( 4) N 12 0.00009 1.25328 100. RY*( 5) N 12 0.00004 1.98326 101. RY*( 6) N 12 0.00003 2.50496 102. RY*( 7) N 12 0.00002 3.44129 103. RY*( 8) N 12 0.00000 1.51069 104. RY*( 9) N 12 0.00001 2.49067 105. RY*( 10) N 12 0.00001 2.22207 106. BD*( 1) H 1 - N 11 0.01234 0.49138 107. BD*( 1) H 2 - B 9 0.00614 0.50974 108. BD*( 1) H 3 - N 12 0.01234 0.49138 109. BD*( 1) H 4 - B 8 0.00614 0.50974 110. BD*( 1) H 5 - N 10 0.01234 0.49138 111. BD*( 1) H 6 - B 7 0.00614 0.50974 112. BD*( 1) B 7 - N 10 0.01539 0.50520 113. BD*( 1) B 7 - N 11 0.01539 0.50520 114. BD*( 2) B 7 - N 11 0.17642 0.06322 120(v),116(v),52(g),48(g) 115. BD*( 1) B 8 - N 10 0.01539 0.50520 116. BD*( 2) B 8 - N 10 0.17642 0.06322 114(v),120(v),62(g),58(g) 117. BD*( 1) B 8 - N 12 0.01539 0.50520 118. BD*( 1) B 9 - N 11 0.01539 0.50520 119. BD*( 1) B 9 - N 12 0.01539 0.50520 120. BD*( 2) B 9 - N 12 0.17642 0.06322 114(v),116(v),72(g),68(g) ------------------------------- Total Lewis 41.27973 ( 98.2851%) Valence non-Lewis 0.67702 ( 1.6119%) 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 --- -12.5959 -12.3825 -8.9170 -0.0099 0.0381 0.0783 Low frequencies --- 289.1143 289.1234 403.9108 Diagonal vibrational polarizability: 7.3633063 7.3625518 14.1866234 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" A2" Frequencies -- 289.1141 289.1233 403.9108 Red. masses -- 2.9289 2.9290 1.9266 Frc consts -- 0.1442 0.1443 0.1852 IR Inten -- 0.0000 0.0000 23.8502 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.25 0.00 0.00 -0.11 0.00 0.00 0.16 2 1 0.00 0.00 -0.07 0.00 0.00 0.69 0.00 0.00 0.53 3 1 0.00 0.00 -0.22 0.00 0.00 -0.16 0.00 0.00 0.16 4 1 0.00 0.00 0.63 0.00 0.00 -0.29 0.00 0.00 0.53 5 1 0.00 0.00 -0.03 0.00 0.00 0.27 0.00 0.00 0.16 6 1 0.00 0.00 -0.57 0.00 0.00 -0.41 0.00 0.00 0.53 7 5 0.00 0.00 -0.18 0.00 0.00 -0.13 0.00 0.00 0.10 8 5 0.00 0.00 0.21 0.00 0.00 -0.09 0.00 0.00 0.10 9 5 0.00 0.00 -0.02 0.00 0.00 0.22 0.00 0.00 0.10 10 7 0.00 0.00 -0.02 0.00 0.00 0.24 0.00 0.00 -0.13 11 7 0.00 0.00 0.22 0.00 0.00 -0.10 0.00 0.00 -0.13 12 7 0.00 0.00 -0.20 0.00 0.00 -0.14 0.00 0.00 -0.13 4 5 6 E' E' E" Frequencies -- 524.8199 524.8216 708.8855 Red. masses -- 6.4521 6.4521 1.1571 Frc consts -- 1.0471 1.0471 0.3426 IR Inten -- 0.6384 0.6382 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 -0.29 0.21 0.00 -0.15 -0.12 0.00 0.00 0.00 0.77 2 1 0.19 -0.23 0.00 0.17 0.27 0.00 0.00 0.00 0.03 3 1 -0.19 0.09 0.00 -0.27 -0.22 0.00 0.00 0.00 -0.57 4 1 0.28 -0.22 0.00 0.18 0.18 0.00 0.00 0.00 -0.13 5 1 -0.14 0.24 0.00 -0.12 -0.27 0.00 0.00 0.00 -0.21 6 1 0.22 -0.15 0.00 0.25 0.24 0.00 0.00 0.00 0.09 7 5 0.04 0.17 0.00 0.32 0.13 0.00 0.00 0.00 -0.04 8 5 0.32 -0.16 0.00 -0.01 -0.15 0.00 0.00 0.00 0.05 9 5 -0.10 -0.24 0.00 -0.09 0.27 0.00 0.00 0.00 -0.01 10 7 0.14 0.24 0.00 0.12 -0.28 0.00 0.00 0.00 0.02 11 7 -0.33 0.15 0.00 0.03 0.19 0.00 0.00 0.00 -0.07 12 7 -0.02 -0.21 0.00 -0.33 -0.12 0.00 0.00 0.00 0.05 7 8 9 E" A2" A1' Frequencies -- 708.9257 731.2364 864.3438 Red. masses -- 1.1571 1.2621 7.4068 Frc consts -- 0.3426 0.3976 3.2603 IR Inten -- 0.0000 60.1143 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.21 0.00 0.00 0.56 0.36 -0.21 0.00 2 1 0.00 0.00 -0.13 0.00 0.00 0.08 0.00 -0.02 0.00 3 1 0.00 0.00 -0.56 0.00 0.00 0.56 -0.36 -0.21 0.00 4 1 0.00 0.00 0.03 0.00 0.00 0.08 -0.02 0.01 0.00 5 1 0.00 0.00 0.77 0.00 0.00 0.56 0.00 0.41 0.00 6 1 0.00 0.00 0.09 0.00 0.00 0.08 0.02 0.01 0.00 7 5 0.00 0.00 -0.04 0.00 0.00 -0.09 0.01 0.00 0.00 8 5 0.00 0.00 -0.01 0.00 0.00 -0.09 -0.01 0.00 0.00 9 5 0.00 0.00 0.05 0.00 0.00 -0.09 0.00 -0.01 0.00 10 7 0.00 0.00 -0.07 0.00 0.00 0.02 0.00 0.41 0.00 11 7 0.00 0.00 0.02 0.00 0.00 0.02 0.35 -0.20 0.00 12 7 0.00 0.00 0.05 0.00 0.00 0.02 -0.35 -0.20 0.00 10 11 12 E" E" A2" Frequencies -- 927.7133 927.7144 936.9194 Red. masses -- 1.4790 1.4790 1.4550 Frc consts -- 0.7500 0.7500 0.7525 IR Inten -- 0.0000 0.0000 235.7368 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.14 0.00 0.00 -0.11 0.00 0.00 -0.28 2 1 0.00 0.00 -0.10 0.00 0.00 0.77 0.00 0.00 0.49 3 1 0.00 0.00 0.17 0.00 0.00 -0.07 0.00 0.00 -0.28 4 1 0.00 0.00 -0.62 0.00 0.00 -0.47 0.00 0.00 0.49 5 1 0.00 0.00 -0.02 0.00 0.00 0.18 0.00 0.00 -0.28 6 1 0.00 0.00 0.72 0.00 0.00 -0.30 0.00 0.00 0.49 7 5 0.00 0.00 -0.15 0.00 0.00 0.06 0.00 0.00 -0.10 8 5 0.00 0.00 0.13 0.00 0.00 0.10 0.00 0.00 -0.10 9 5 0.00 0.00 0.02 0.00 0.00 -0.17 0.00 0.00 -0.10 10 7 0.00 0.00 0.01 0.00 0.00 -0.05 0.00 0.00 0.06 11 7 0.00 0.00 0.04 0.00 0.00 0.03 0.00 0.00 0.06 12 7 0.00 0.00 -0.05 0.00 0.00 0.02 0.00 0.00 0.06 13 14 15 ?A ?A ?A Frequencies -- 944.4298 944.4364 944.8463 Red. masses -- 1.6472 1.6471 5.7233 Frc consts -- 0.8656 0.8656 3.0104 IR Inten -- 0.0042 0.0042 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.16 0.28 0.00 -0.08 0.06 0.00 0.01 -0.01 0.00 2 1 0.33 -0.12 0.00 0.62 0.06 0.00 0.00 -0.42 0.00 3 1 -0.16 0.11 0.00 0.09 -0.26 0.00 -0.01 -0.01 0.00 4 1 0.35 0.61 0.00 -0.11 0.09 0.00 -0.37 0.20 0.00 5 1 0.15 -0.08 0.00 0.29 0.04 0.00 0.00 0.01 0.00 6 1 -0.29 0.26 0.00 0.24 -0.55 0.00 0.37 0.21 0.00 7 5 -0.12 0.00 0.00 -0.01 -0.12 0.00 0.34 0.20 0.00 8 5 0.06 0.09 0.00 -0.11 0.07 0.00 -0.34 0.20 0.00 9 5 0.05 -0.12 0.00 0.10 0.06 0.00 0.00 -0.40 0.00 10 7 0.02 -0.08 0.00 0.04 0.04 0.00 0.00 -0.01 0.00 11 7 0.03 0.04 0.00 -0.08 0.05 0.00 -0.01 0.00 0.00 12 7 -0.08 -0.02 0.00 -0.02 -0.06 0.00 0.01 0.00 0.00 16 17 18 A2' E' E' Frequencies -- 1051.8212 1080.5744 1080.5782 Red. masses -- 1.0305 1.2595 1.2595 Frc consts -- 0.6717 0.8665 0.8665 IR Inten -- 0.0000 0.1969 0.1978 Atom AN X Y Z X Y Z X Y Z 1 1 -0.15 -0.26 0.00 0.08 0.21 0.00 0.30 0.49 0.00 2 1 0.49 0.00 0.00 -0.51 0.01 0.00 -0.08 -0.05 0.00 3 1 -0.15 0.26 0.00 0.17 -0.35 0.00 -0.26 0.41 0.00 4 1 -0.25 -0.43 0.00 -0.14 -0.14 0.00 -0.23 -0.43 0.00 5 1 0.30 0.00 0.00 0.61 0.01 0.00 0.09 -0.04 0.00 6 1 -0.25 0.43 0.00 -0.20 0.26 0.00 0.17 -0.37 0.00 7 5 0.00 -0.01 0.00 -0.04 -0.01 0.00 -0.02 -0.03 0.00 8 5 0.00 0.01 0.00 -0.05 0.02 0.00 0.01 -0.03 0.00 9 5 -0.01 0.00 0.00 -0.02 0.01 0.00 0.00 -0.05 0.00 10 7 0.02 0.00 0.00 0.09 0.01 0.00 0.01 -0.04 0.00 11 7 -0.01 -0.02 0.00 -0.01 0.05 0.00 0.06 0.07 0.00 12 7 -0.01 0.02 0.00 0.01 -0.07 0.00 -0.06 0.05 0.00 19 20 21 A2' A2' E' Frequencies -- 1245.0989 1313.9933 1400.0457 Red. masses -- 4.3447 1.4680 1.9474 Frc consts -- 3.9684 1.4934 2.2490 IR Inten -- 0.0000 0.0000 10.9154 Atom AN X Y Z X Y Z X Y Z 1 1 -0.19 -0.33 0.00 -0.26 -0.44 0.00 0.23 0.25 0.00 2 1 -0.28 0.00 0.00 -0.24 0.00 0.00 0.47 0.01 0.00 3 1 -0.19 0.33 0.00 -0.26 0.44 0.00 0.21 -0.20 0.00 4 1 0.14 0.25 0.00 0.12 0.21 0.00 0.20 0.17 0.00 5 1 0.38 0.00 0.00 0.51 0.00 0.00 0.61 0.00 0.00 6 1 0.14 -0.25 0.00 0.12 -0.21 0.00 0.19 -0.14 0.00 7 5 -0.14 0.25 0.00 0.01 -0.01 0.00 0.01 0.11 0.00 8 5 -0.14 -0.25 0.00 0.01 0.01 0.00 0.00 -0.13 0.00 9 5 0.29 0.00 0.00 -0.01 0.00 0.00 -0.20 0.00 0.00 10 7 0.15 0.00 0.00 -0.11 0.00 0.00 -0.07 0.00 0.00 11 7 -0.07 -0.13 0.00 0.05 0.09 0.00 0.04 -0.07 0.00 12 7 -0.07 0.13 0.00 0.05 -0.09 0.00 0.05 0.07 0.00 22 23 24 E' E' E' Frequencies -- 1400.0598 1492.0615 1492.0635 Red. masses -- 1.9474 4.2294 4.2293 Frc consts -- 2.2490 5.5476 5.5475 IR Inten -- 10.9055 493.9864 494.0105 Atom AN X Y Z X Y Z X Y Z 1 1 0.21 0.47 0.00 0.31 0.50 0.00 -0.01 0.16 0.00 2 1 -0.02 0.10 0.00 -0.08 0.19 0.00 -0.24 -0.06 0.00 3 1 -0.24 0.49 0.00 -0.26 0.32 0.00 0.17 -0.42 0.00 4 1 0.15 0.37 0.00 -0.16 -0.19 0.00 0.14 -0.14 0.00 5 1 -0.03 0.09 0.00 0.19 -0.09 0.00 0.58 0.03 0.00 6 1 -0.17 0.38 0.00 0.21 -0.07 0.00 0.02 0.23 0.00 7 5 0.12 -0.14 0.00 0.02 0.22 0.00 0.20 -0.11 0.00 8 5 -0.12 -0.13 0.00 0.10 0.24 0.00 0.17 -0.04 0.00 9 5 0.01 0.08 0.00 0.08 0.16 0.00 0.25 -0.05 0.00 10 7 0.00 0.08 0.00 -0.09 -0.09 0.00 -0.27 0.03 0.00 11 7 -0.07 -0.03 0.00 -0.12 -0.25 0.00 -0.11 -0.01 0.00 12 7 0.06 -0.04 0.00 0.03 -0.20 0.00 -0.16 0.15 0.00 25 26 27 E' E' A1' Frequencies -- 2641.0544 2641.0548 2650.9736 Red. masses -- 1.0987 1.0987 1.1009 Frc consts -- 4.5152 4.5152 4.5585 IR Inten -- 283.5971 283.5649 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 2 1 0.00 0.21 0.00 0.00 0.78 0.00 0.00 0.57 0.00 3 1 -0.01 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 4 1 0.50 -0.29 0.00 -0.50 0.29 0.00 0.50 -0.29 0.00 5 1 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 6 1 0.68 0.39 0.00 0.18 0.10 0.00 -0.50 -0.29 0.00 7 5 -0.06 -0.04 0.00 -0.02 -0.01 0.00 0.05 0.03 0.00 8 5 -0.05 0.03 0.00 0.05 -0.03 0.00 -0.05 0.03 0.00 9 5 0.00 -0.02 0.00 0.00 -0.08 0.00 0.00 -0.06 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 A1' E' E' Frequencies -- 3641.1329 3642.9552 3642.9563 Red. masses -- 1.0768 1.0761 1.0761 Frc consts -- 8.4113 8.4143 8.4143 IR Inten -- 0.0000 39.6971 39.6862 Atom AN X Y Z X Y Z X Y Z 1 1 0.50 -0.29 0.00 0.68 -0.39 0.00 -0.19 0.11 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.50 -0.29 0.00 0.50 0.29 0.00 0.50 0.29 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.58 0.00 0.00 -0.21 0.00 0.00 0.79 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 0.00 -0.04 0.00 0.00 0.01 0.00 0.00 -0.06 0.00 11 7 -0.04 0.02 0.00 -0.05 0.03 0.00 0.01 -0.01 0.00 12 7 0.04 0.02 0.00 -0.04 -0.02 0.00 -0.04 -0.02 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 -- 342.55943 342.55943 685.11885 X 0.89831 -0.43935 0.00000 Y 0.43935 0.89831 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 6. Rotational temperatures (Kelvin) 0.25284 0.25284 0.12642 Rotational constants (GHZ): 5.26840 5.26840 2.63420 Zero-point vibrational energy 245758.8 (Joules/Mol) 58.73776 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 415.97 415.98 581.14 755.10 755.10 (Kelvin) 1019.93 1019.98 1052.08 1243.60 1334.77 1334.77 1348.02 1358.82 1358.83 1359.42 1513.33 1554.70 1554.71 1791.42 1890.54 2014.35 2014.37 2146.74 2146.74 3799.88 3799.88 3814.15 5238.77 5241.39 5241.40 Zero-point correction= 0.093605 (Hartree/Particle) Thermal correction to Energy= 0.098819 Thermal correction to Enthalpy= 0.099763 Thermal correction to Gibbs Free Energy= 0.067168 Sum of electronic and zero-point Energies= -242.590977 Sum of electronic and thermal Energies= -242.585763 Sum of electronic and thermal Enthalpies= -242.584819 Sum of electronic and thermal Free Energies= -242.617414 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 62.010 20.456 68.602 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.093 Rotational 0.889 2.981 22.328 Vibrational 60.232 14.494 7.180 Vibration 1 0.686 1.694 1.479 Vibration 2 0.686 1.694 1.479 Vibration 3 0.769 1.462 0.948 Vibration 4 0.880 1.195 0.599 Vibration 5 0.880 1.195 0.599 Q Log10(Q) Ln(Q) Total Bot 0.127349D-30 -30.895006 -71.138380 Total V=0 0.144552D+13 12.160023 27.999488 Vib (Bot) 0.262314D-42 -42.581179 -98.046787 Vib (Bot) 1 0.661765D+00 -0.179296 -0.412845 Vib (Bot) 2 0.661741D+00 -0.179312 -0.412882 Vib (Bot) 3 0.440010D+00 -0.356538 -0.820958 Vib (Bot) 4 0.306199D+00 -0.513996 -1.183520 Vib (Bot) 5 0.306198D+00 -0.513998 -1.183525 Vib (V=0) 0.297749D+01 0.473850 1.091081 Vib (V=0) 1 0.132942D+01 0.123661 0.284741 Vib (V=0) 2 0.132940D+01 0.123655 0.284726 Vib (V=0) 3 0.116604D+01 0.066713 0.153613 Vib (V=0) 4 0.108631D+01 0.035953 0.082785 Vib (V=0) 5 0.108631D+01 0.035953 0.082785 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.286985D+08 7.457859 17.172354 Rotational 0.169166D+05 4.228314 9.736053 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000033301 0.000019226 0.000000000 2 1 0.000080458 0.000046453 0.000000000 3 1 0.000000000 -0.000038452 0.000000000 4 1 -0.000080458 0.000046453 0.000000000 5 1 0.000033301 0.000019226 0.000000000 6 1 0.000000000 -0.000092905 0.000000000 7 5 0.000000000 0.000217788 0.000000000 8 5 0.000188610 -0.000108894 0.000000000 9 5 -0.000188610 -0.000108894 0.000000000 10 7 -0.000014881 -0.000008592 0.000000000 11 7 0.000014881 -0.000008592 0.000000000 12 7 0.000000000 0.000017183 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000217788 RMS 0.000069424 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 0.01375 0.02645 0.03929 Eigenvalues --- 0.03929 0.04349 0.04707 0.04708 0.05459 Eigenvalues --- 0.05459 0.08135 0.08135 0.13845 0.16557 Eigenvalues --- 0.16557 0.17009 0.17465 0.22363 0.32873 Eigenvalues --- 0.32874 0.59998 0.59998 0.71550 0.74186 Eigenvalues --- 0.99781 0.99781 1.15105 1.15105 1.15351 Angle between quadratic step and forces= 18.82 degrees. ClnCor: largest displacement from symmetrization is 6.27D-09 for atom 1. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 1.78D-15 for atom 3. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 3.95919 -0.00003 0.00000 -0.00011 -0.00011 3.95908 Y1 -2.28584 0.00002 0.00000 0.00007 0.00007 -2.28577 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 4.33015 0.00008 0.00000 0.00006 0.00006 4.33021 Y2 2.50001 0.00005 0.00000 0.00004 0.00004 2.50005 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y3 4.57168 -0.00004 0.00000 -0.00013 -0.00013 4.57155 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 -4.33015 -0.00008 0.00000 -0.00006 -0.00006 -4.33021 Y4 2.50001 0.00005 0.00000 0.00004 0.00004 2.50005 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X5 -3.95919 0.00003 0.00000 0.00011 0.00011 -3.95908 Y5 -2.28584 0.00002 0.00000 0.00007 0.00007 -2.28577 Z5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y6 -5.00003 -0.00009 0.00000 -0.00007 -0.00007 -5.00010 Z6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y7 -2.74193 0.00022 0.00000 0.00033 0.00033 -2.74160 Z7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X8 -2.37458 0.00019 0.00000 0.00029 0.00029 -2.37429 Y8 1.37097 -0.00011 0.00000 -0.00017 -0.00017 1.37080 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X9 2.37458 -0.00019 0.00000 -0.00029 -0.00029 2.37429 Y9 1.37097 -0.00011 0.00000 -0.00017 -0.00017 1.37080 Z9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X10 -2.30668 -0.00001 0.00000 0.00003 0.00003 -2.30665 Y10 -1.33176 -0.00001 0.00000 0.00002 0.00002 -1.33175 Z10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X11 2.30668 0.00001 0.00000 -0.00003 -0.00003 2.30665 Y11 -1.33176 -0.00001 0.00000 0.00002 0.00002 -1.33175 Z11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y12 2.66353 0.00002 0.00000 -0.00004 -0.00004 2.66349 Z12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000218 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.000332 0.001800 YES RMS Displacement 0.000106 0.001200 YES Predicted change in Energy=-1.253839D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-113|Freq|RB3LYP|6-31G(d,p)|B3H6N3|GAB116|24 -May-2018|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity| |Borazine frequency||0,1|H,2.0951130599,-1.2096140902,0.|H,2.291416782 9,1.3229500951,0.|H,0.0000000026,2.4192281816,0.|H,-2.29141678,1.32295 00999,0.|H,-2.0951130625,-1.2096140857,0.|H,-0.0000000028,-2.645900189 3,0.|B,-0.0000000015,-1.45096778,0.|B,-1.2565749584,0.7254838942,0.|B, 1.25657496,0.7254838915,0.|N,-1.2206444583,-0.7047394029,0.|N,1.220644 4568,-0.7047394055,0.|N,0.0000000015,1.4094788142,0.||Version=EM64W-G0 9RevD.01|State=1-A1'|HF=-242.6845818|RMSD=4.277e-009|RMSF=6.942e-005|Z eroPoint=0.0936046|Thermal=0.0988186|Dipole=0.,0.,0.|DipoleDeriv=0.140 92,0.0237057,0.,0.0237493,0.1683198,0.,0.,0.,0.2573819,-0.3053814,-0.1 008758,0.,-0.1008758,-0.1889,0.,0.,0.,-0.1248869,0.1820185,0.0000211,0 .,-0.0000225,0.1272213,0.,0.,0.,0.2573819,-0.3053647,0.1008804,0.,0.10 08786,-0.1889256,0.,0.,0.,-0.124896,0.1409259,-0.0237384,0.,-0.0237165 ,0.1683231,0.,0.,0.,0.257398,-0.1306712,0.0000193,0.,0.000021,-0.36361 91,0.,0.,0.,-0.124896,1.1788058,-0.0000564,0.,-0.0000545,0.9825852,0., 0.,0.,0.3526379,1.0315923,0.0849393,0.,0.0849373,1.1297987,0.,0.,0.,0. 3526379,1.0316043,-0.0849788,0.,-0.0849778,1.1297929,0.,0.,0.,0.352611 8,-0.818501,0.2940094,0.,0.2940094,-1.1579938,0.,0.,0.,-0.4851501,-0.8 18449,-0.2939759,0.,-0.2939808,-1.1579355,0.,0.,0.,-0.4851232,-1.32765 66,0.0000103,0.,0.0000153,-0.6487279,0.,0.,0.,-0.4851232|Polar=62.4452 341,-0.0007357,62.4460837,0.,0.,27.6384806|PG=D03H [3C2(H1B1.N1H1)]|NI mag=0||0.36848066,-0.18081206,0.15969514,0.,0.,0.01853271,0.00010895,- 0.00121039,0.,0.19470161,-0.00037333,0.00176186,0.,0.08735156,0.093836 72,0.,0.,-0.00291544,0.,0.,0.02099725,0.00011768,0.00138753,0.,0.00066 286,-0.00153019,0.,0.05530368,-0.00035841,-0.00047648,0.,-0.00069313,0 .00120794,0.,0.00000076,0.47287212,0.,0.,0.00128010,0.,0.,-0.00291544, 0.,0.,0.01853271,0.00007263,0.00006277,0.,-0.00112197,0.00045967,0.,0. 00066269,0.00069299,0.,0.19470161,0.00006273,0.00014509,0.,-0.00045967 ,0.00042275,0.,0.00152991,0.00120755,0.,-0.08735156,0.09383672,0.,0.,- 0.00055771,0.,0.,-0.00048528,0.,0.,-0.00291546,0.,0.,0.02099725,-0.000 77336,-0.00087303,0.,0.00007263,-0.00006277,0.,0.00011770,0.00035854,0 .,0.00010879,0.00037319,0.,0.36847935,0.00087282,0.00041471,0.,-0.0000 6273,0.00014509,0.,-0.00138723,-0.00047621,0.,0.00121012,0.00176145,0. ,0.18081281,0.15969645,0.,0.,0.00127900,0.,0.,-0.00055771,0.,0.,0.0012 7790,0.,0.,-0.00291546,0.,0.,0.01853271,0.00203388,0.00073826,0.,0.000 03657,-0.00112856,0.,0.00018132,-0.00000002,0.,0.00003657,0.00112856,0 .,0.00203440,-0.00073833,0.,0.04340427,-0.00009867,-0.00016364,0.,-0.0 0020921,-0.00073579,0.,0.00000002,0.00003640,0.,0.00020921,-0.00073579 ,0.,0.00009873,-0.00016360,0.,0.,0.24513406,0.,0.,-0.00291546,0.,0.,-0 .00048528,0.,0.,-0.00055771,0.,0.,-0.00048528,0.,0.,-0.00291544,0.,0., 0.02099725,-0.01555085,-0.01304884,0.,0.00035785,0.00496436,0.,-0.0023 2836,0.00000033,0.,0.00035802,-0.00496516,0.,-0.01554844,0.01304589,0. ,-0.04481411,-0.00000022,0.,0.53305663,0.01830043,0.01147623,0.,0.0011 7401,-0.00216093,0.,0.00000104,0.00054436,0.,-0.00117409,-0.00216058,0 .,-0.01830251,0.01147685,0.,0.00000004,-0.22492223,0.,-0.00000114,0.55 710038,0.,0.,-0.00187578,0.,0.,0.00369250,0.,0.,-0.00035683,0.,0.,0.00 369248,0.,0.,-0.00187648,0.,0.,-0.04288796,0.,0.,0.13260599,-0.0001732 2,-0.00124322,0.,0.00112676,0.00073009,0.,0.00699347,0.00528446,0.,-0. 17989528,0.07798919,0.,0.00244543,-0.02869098,0.,-0.00418931,0.0014513 1,0.,0.02637313,0.02109869,0.,0.55108845,-0.00124394,-0.00161077,0.,0. 00452043,-0.00292984,0.,-0.02606481,-0.01106809,0.,0.07798893,-0.08984 107,0.,0.00265807,-0.00651858,0.,-0.00233976,0.00238674,0.,0.05472763, -0.01740522,0.,-0.01041182,0.53906856,0.,0.,-0.00035683,0.,0.,0.003692 50,0.,0.,-0.00187578,0.,0.,-0.04288796,0.,0.,-0.00187584,0.,0.,0.00369 248,0.,0.,0.00292872,0.,0.,0.13260599,0.00244435,0.02869065,0.,-0.1798 9528,-0.07798919,0.,0.00699517,-0.00528575,0.,0.00112676,-0.00073009,0 .,-0.00017382,0.00124392,0.,-0.00418931,-0.00145131,0.,0.02637037,-0.0 2109990,0.,-0.03928533,-0.01680916,0.,0.55108845,-0.00265775,-0.006515 94,0.,-0.07798893,-0.08984107,0.,0.02606287,-0.01106824,0.,-0.00452043 ,-0.00292984,0.,0.00124393,-0.00161018,0.,0.00233976,0.00238675,0.,-0. 05472353,-0.01739993,0.,0.01680916,0.04825830,0.,0.01041182,0.53906856 ,0.,0.,-0.00187648,0.,0.,-0.04288796,0.,0.,-0.00187643,0.,0.,0.0036925 0,0.,0.,-0.00035683,0.,0.,0.00369248,0.,0.,0.00292790,0.,0.,0.00292709 ,0.,0.,0.13260599,-0.00308535,-0.00375925,0.,0.00027297,-0.00159674,0. ,-0.00467465,-0.00329932,0.,0.00352906,0.02387727,0.,-0.35591204,-0.17 121369,0.,0.00121361,0.00178327,0.,-0.23113848,0.10985765,0.,-0.102858 18,-0.01133364,0.,-0.00930093,0.02119083,0.,0.72817857,-0.00421690,-0. 00059938,0.,-0.00159674,0.00211673,0.,-0.00284167,0.00098992,0.,0.0004 4644,-0.01360151,0.,-0.17121401,-0.15820946,0.,0.02521410,-0.01128606, 0.,0.06272903,-0.15974105,0.,0.03579499,-0.28802135,0.,0.02119005,-0.0 3376799,0.,0.07525906,0.64127688,0.,0.,0.00436580,0.,0.,-0.00048783,0. ,0.,0.00436580,0.,0.,0.01117725,0.,0.,-0.01932426,0.,0.,0.01117725,0., 0.,-0.04743680,0.,0.,-0.04743680,0.,0.,-0.00397679,0.,0.,0.07149251,-0 .35591065,0.17121481,0.,0.00352906,-0.02387727,0.,-0.00467520,0.003299 58,0.,0.00027297,0.00159674,0.,-0.00308520,0.00375990,0.,0.00121361,-0 .00178327,0.,-0.23113734,-0.10985528,0.,-0.00930093,-0.02119082,0.,-0. 10285818,0.01133364,0.,-0.04841574,0.00866681,0.,0.72817856,0.17121449 ,-0.15821085,0.,-0.00044644,-0.01360151,0.,0.00284192,0.00099059,0.,0. 00159674,0.00211673,0.,0.00421756,-0.00059941,0.,-0.02521410,-0.011286 06,0.,-0.06272964,-0.15974444,0.,-0.02119005,-0.03376799,0.,-0.0357949 9,-0.28802135,0.,-0.00866681,0.04572959,0.,-0.07525907,0.64127688,0.,0 .,-0.01932426,0.,0.,0.01117725,0.,0.,0.00436605,0.,0.,-0.00048783,0.,0 .,0.00436605,0.,0.,0.01117725,0.,0.,-0.04743642,0.,0.,-0.00397679,0.,0 .,-0.04743680,0.,0.,0.00804058,0.,0.,0.07149251,0.00223348,-0.00114681 ,0.,-0.01985134,0.01305225,0.,-0.05935956,0.00000064,0.,-0.01985134,-0 .01305224,0.,0.00223291,0.00114641,0.,0.00303860,0.,0.,-0.04600268,-0. 00000028,0.,-0.25232413,-0.05049744,0.,-0.25232413,0.05049744,0.,0.022 19325,-0.04943294,0.,0.02219325,0.04943294,0.,0.59782604,-0.00068916,- 0.00591810,0.,-0.01037859,0.00977889,0.,0.00000096,-0.45476194,0.,0.01 037859,0.00977890,0.,0.00068876,-0.00591763,0.,0.,-0.00064890,0.,-0.00 000106,0.00293376,0.,-0.09762308,-0.13855766,0.,0.09762308,-0.13855766 ,0.,-0.03209931,-0.02487941,0.,0.03209931,-0.02487941,0.,0.,0.77162941 ,0.,0.,0.00436605,0.,0.,0.01117725,0.,0.,-0.01932426,0.,0.,0.01117725, 0.,0.,0.00436580,0.,0.,-0.00048783,0.,0.,-0.00397679,0.,0.,-0.04743642 ,0.,0.,-0.04743642,0.,0.,0.00804058,0.,0.,0.00804058,0.,0.,0.07149251| |0.00003330,-0.00001923,0.,-0.00008046,-0.00004645,0.,0.,0.00003845,0. ,0.00008046,-0.00004645,0.,-0.00003330,-0.00001923,0.,0.,0.00009291,0. ,0.,-0.00021779,0.,-0.00018861,0.00010889,0.,0.00018861,0.00010889,0., 0.00001488,0.00000859,0.,-0.00001488,0.00000859,0.,0.,-0.00001718,0.|| |@ ALL THINGS ARE POSSIBLE EXCEPT SKIING THROUGH A REVOLVING DOOR. Job cpu time: 0 days 0 hours 7 minutes 56.0 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 24 15:56:51 2018.