Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4352. 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=\\icnas3.cc.ic.ac.uk\sb1016\Desktop\yr2 lab inorganic\NR+\nr_frequency.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; ------------- NR+_frequency ------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 N 0. 0. 0. C 0.87155 0.87155 0.87155 H 1.49636 1.49636 0.23301 H 0.23301 1.49636 1.49636 H 1.49636 0.23301 1.49636 C -0.87155 -0.87155 0.87155 H -1.49636 -0.23301 1.49636 H -1.49636 -1.49636 0.23301 H -0.23301 -1.49636 1.49636 C -0.87155 0.87155 -0.87155 H -0.23301 1.49636 -1.49636 H -1.49636 0.23301 -1.49636 H -1.49636 1.49636 -0.23301 C 0.87155 -0.87155 -0.87155 H 1.49636 -1.49636 -0.23301 H 0.23301 -1.49636 -1.49636 H 1.49636 -0.23301 -1.49636 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 7 0 0.000000 0.000000 0.000000 2 6 0 0.871546 0.871546 0.871546 3 1 0 1.496358 1.496358 0.233006 4 1 0 0.233006 1.496358 1.496358 5 1 0 1.496358 0.233006 1.496358 6 6 0 -0.871546 -0.871546 0.871546 7 1 0 -1.496358 -0.233006 1.496358 8 1 0 -1.496358 -1.496358 0.233006 9 1 0 -0.233006 -1.496358 1.496358 10 6 0 -0.871546 0.871546 -0.871546 11 1 0 -0.233006 1.496358 -1.496358 12 1 0 -1.496358 0.233006 -1.496358 13 1 0 -1.496358 1.496358 -0.233006 14 6 0 0.871546 -0.871546 -0.871546 15 1 0 1.496358 -1.496358 -0.233006 16 1 0 0.233006 -1.496358 -1.496358 17 1 0 1.496358 -0.233006 -1.496358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509562 0.000000 3 H 2.128959 1.090190 0.000000 4 H 2.128959 1.090190 1.786650 0.000000 5 H 2.128959 1.090190 1.786650 1.786650 0.000000 6 C 1.509562 2.465104 3.409057 2.686521 2.686521 7 H 2.128959 2.686521 3.680096 2.445690 3.028781 8 H 2.128959 3.409057 4.232340 3.680096 3.680096 9 H 2.128959 2.686521 3.680096 3.028781 2.445690 10 C 1.509562 2.465104 2.686521 2.686521 3.409057 11 H 2.128959 2.686521 2.445690 3.028781 3.680096 12 H 2.128959 3.409057 3.680096 3.680096 4.232340 13 H 2.128959 2.686521 3.028781 2.445690 3.680096 14 C 1.509562 2.465104 2.686521 3.409057 2.686521 15 H 2.128959 2.686521 3.028781 3.680096 2.445690 16 H 2.128959 3.409057 3.680096 4.232340 3.680096 17 H 2.128959 2.686521 2.445690 3.680096 3.028781 6 7 8 9 10 6 C 0.000000 7 H 1.090190 0.000000 8 H 1.090190 1.786650 0.000000 9 H 1.090190 1.786650 1.786650 0.000000 10 C 2.465104 2.686521 2.686521 3.409057 0.000000 11 H 3.409057 3.680096 3.680096 4.232340 1.090190 12 H 2.686521 3.028781 2.445690 3.680096 1.090190 13 H 2.686521 2.445690 3.028781 3.680096 1.090190 14 C 2.465104 3.409057 2.686521 2.686521 2.465104 15 H 2.686521 3.680096 3.028781 2.445690 3.409057 16 H 2.686521 3.680096 2.445690 3.028781 2.686521 17 H 3.409057 4.232340 3.680096 3.680096 2.686521 11 12 13 14 15 11 H 0.000000 12 H 1.786650 0.000000 13 H 1.786650 1.786650 0.000000 14 C 2.686521 2.686521 3.409057 0.000000 15 H 3.680096 3.680096 4.232340 1.090190 0.000000 16 H 3.028781 2.445690 3.680096 1.090190 1.786650 17 H 2.445690 3.028781 3.680096 1.090190 1.786650 16 17 16 H 0.000000 17 H 1.786650 0.000000 Stoichiometry C4H12N(1+) Framework group TD[O(N),4C3(C),6SGD(H2)] Deg. of freedom 3 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 6 0 0.871546 0.871546 0.871546 3 1 0 1.496358 1.496358 0.233006 4 1 0 0.233006 1.496358 1.496358 5 1 0 1.496358 0.233006 1.496358 6 6 0 -0.871546 -0.871546 0.871546 7 1 0 -1.496358 -0.233006 1.496358 8 1 0 -1.496358 -1.496358 0.233006 9 1 0 -0.233006 -1.496358 1.496358 10 6 0 -0.871546 0.871546 -0.871546 11 1 0 -0.233006 1.496358 -1.496358 12 1 0 -1.496358 0.233006 -1.496358 13 1 0 -1.496358 1.496358 -0.233006 14 6 0 0.871546 -0.871546 -0.871546 15 1 0 1.496358 -1.496358 -0.233006 16 1 0 0.233006 -1.496358 -1.496358 17 1 0 1.496358 -0.233006 -1.496358 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6168370 4.6168370 4.6168370 Standard basis: 6-31G(d,p) (6D, 7F) There are 36 symmetry adapted cartesian basis functions of A symmetry. There are 33 symmetry adapted cartesian basis functions of B1 symmetry. There are 33 symmetry adapted cartesian basis functions of B2 symmetry. There are 33 symmetry adapted cartesian basis functions of B3 symmetry. There are 36 symmetry adapted basis functions of A symmetry. There are 33 symmetry adapted basis functions of B1 symmetry. There are 33 symmetry adapted basis functions of B2 symmetry. There are 33 symmetry adapted basis functions of B3 symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0777049863 Hartrees. NAtoms= 17 NActive= 17 NUniq= 3 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= 135 RedAO= T EigKep= 5.45D-03 NBF= 36 33 33 33 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 36 33 33 33 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (A1) (T2) (T2) (T2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=52778759. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -214.181326482 A.U. after 12 cycles NFock= 12 Conv=0.22D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 135 NBasis= 135 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 135 NOA= 21 NOB= 21 NVA= 114 NVB= 114 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=52708985. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 2.00D-14 8.33D-09 XBig12= 2.57D+01 1.93D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 2.00D-14 8.33D-09 XBig12= 1.77D+00 3.38D-01. 12 vectors produced by pass 2 Test12= 2.00D-14 8.33D-09 XBig12= 2.60D-02 3.16D-02. 12 vectors produced by pass 3 Test12= 2.00D-14 8.33D-09 XBig12= 2.93D-04 4.29D-03. 12 vectors produced by pass 4 Test12= 2.00D-14 8.33D-09 XBig12= 2.14D-06 6.42D-04. 12 vectors produced by pass 5 Test12= 2.00D-14 8.33D-09 XBig12= 7.78D-09 2.60D-05. 11 vectors produced by pass 6 Test12= 2.00D-14 8.33D-09 XBig12= 2.12D-11 1.13D-06. 4 vectors produced by pass 7 Test12= 2.00D-14 8.33D-09 XBig12= 6.45D-14 4.16D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 87 with 12 vectors. Isotropic polarizability for W= 0.000000 47.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (A1) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (T1) (T1) (T1) (A1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A2) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (A1) (T2) (T2) (T2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.64878 -10.41437 -10.41437 -10.41437 -10.41435 Alpha occ. eigenvalues -- -1.19636 -0.92552 -0.92552 -0.92552 -0.80744 Alpha occ. eigenvalues -- -0.69892 -0.69892 -0.69892 -0.62247 -0.62247 Alpha occ. eigenvalues -- -0.58035 -0.58035 -0.58035 -0.57932 -0.57932 Alpha occ. eigenvalues -- -0.57932 Alpha virt. eigenvalues -- -0.13309 -0.06866 -0.06664 -0.06664 -0.06664 Alpha virt. eigenvalues -- -0.02634 -0.02634 -0.02634 -0.01161 -0.01161 Alpha virt. eigenvalues -- -0.00431 -0.00431 -0.00431 0.03886 0.03886 Alpha virt. eigenvalues -- 0.03886 0.29160 0.29160 0.29160 0.29674 Alpha virt. eigenvalues -- 0.29674 0.37121 0.44837 0.44837 0.44837 Alpha virt. eigenvalues -- 0.54820 0.54820 0.54820 0.62477 0.62477 Alpha virt. eigenvalues -- 0.62477 0.67851 0.67851 0.67851 0.67955 Alpha virt. eigenvalues -- 0.72993 0.73113 0.73113 0.73113 0.73825 Alpha virt. eigenvalues -- 0.73825 0.77915 0.77915 0.77915 1.03590 Alpha virt. eigenvalues -- 1.03590 1.27491 1.27491 1.27491 1.30285 Alpha virt. eigenvalues -- 1.30285 1.30285 1.58806 1.61871 1.61871 Alpha virt. eigenvalues -- 1.61871 1.63908 1.63908 1.69268 1.69268 Alpha virt. eigenvalues -- 1.69268 1.82221 1.82221 1.82221 1.83656 Alpha virt. eigenvalues -- 1.86841 1.86841 1.86841 1.90597 1.91310 Alpha virt. eigenvalues -- 1.91310 1.91310 1.92348 1.92348 2.10498 Alpha virt. eigenvalues -- 2.10498 2.10498 2.21825 2.21825 2.21825 Alpha virt. eigenvalues -- 2.40722 2.40722 2.44137 2.44137 2.44137 Alpha virt. eigenvalues -- 2.47213 2.47823 2.47823 2.47823 2.66400 Alpha virt. eigenvalues -- 2.66400 2.66400 2.71255 2.71255 2.75258 Alpha virt. eigenvalues -- 2.75258 2.75258 2.95978 3.03759 3.03759 Alpha virt. eigenvalues -- 3.03759 3.20517 3.20517 3.20517 3.23321 Alpha virt. eigenvalues -- 3.23321 3.23321 3.32432 3.32432 3.96291 Alpha virt. eigenvalues -- 4.31121 4.33167 4.33167 4.33167 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (T2)--O (T2)--O (T2)--O (A1)--O Eigenvalues -- -14.64878 -10.41437 -10.41437 -10.41437 -10.41435 1 1 N 1S 0.99272 0.00000 0.00000 0.00000 -0.00006 2 2S 0.03465 0.00000 0.00000 0.00000 0.00050 3 2PX 0.00000 0.00002 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00002 0.00000 5 2PZ 0.00000 0.00000 0.00002 0.00000 0.00000 6 3S 0.00362 0.00000 0.00000 0.00000 0.00110 7 3PX 0.00000 0.00068 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00068 0.00000 9 3PZ 0.00000 0.00000 0.00068 0.00000 0.00000 10 4XX -0.00835 0.00000 0.00000 0.00000 -0.00024 11 4YY -0.00835 0.00000 0.00000 0.00000 -0.00024 12 4ZZ -0.00835 0.00000 0.00000 0.00000 -0.00024 13 4XY 0.00000 0.00000 -0.00034 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 -0.00034 0.00000 15 4YZ 0.00000 -0.00034 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 0.49653 0.49653 0.49653 0.49637 17 2S -0.00003 0.02514 0.02514 0.02514 0.02434 18 2PX -0.00016 -0.00037 -0.00021 -0.00021 -0.00021 19 2PY -0.00016 -0.00021 -0.00021 -0.00037 -0.00021 20 2PZ -0.00016 -0.00021 -0.00037 -0.00021 -0.00021 21 3S -0.00017 -0.00866 -0.00866 -0.00866 -0.00552 22 3PX 0.00004 0.00160 0.00002 0.00002 -0.00018 23 3PY 0.00004 0.00002 0.00002 0.00160 -0.00018 24 3PZ 0.00004 0.00002 0.00160 0.00002 -0.00018 25 4XX 0.00010 -0.00445 -0.00436 -0.00436 -0.00457 26 4YY 0.00010 -0.00436 -0.00436 -0.00445 -0.00457 27 4ZZ 0.00010 -0.00436 -0.00445 -0.00436 -0.00457 28 4XY 0.00010 -0.00008 0.00003 -0.00008 0.00000 29 4XZ 0.00010 -0.00008 -0.00008 0.00003 0.00000 30 4YZ 0.00010 0.00003 -0.00008 -0.00008 0.00000 31 3 H 1S -0.00002 -0.00006 0.00014 -0.00006 -0.00015 32 2S -0.00004 0.00096 0.00196 0.00096 0.00108 33 3PX 0.00004 -0.00002 0.00002 0.00009 0.00004 34 3PY 0.00004 0.00009 0.00002 -0.00002 0.00004 35 3PZ 0.00002 -0.00008 -0.00011 -0.00008 -0.00003 36 4 H 1S -0.00002 0.00014 -0.00006 -0.00006 -0.00015 37 2S -0.00004 0.00196 0.00096 0.00096 0.00108 38 3PX 0.00002 -0.00011 -0.00008 -0.00008 -0.00003 39 3PY 0.00004 0.00002 0.00009 -0.00002 0.00004 40 3PZ 0.00004 0.00002 -0.00002 0.00009 0.00004 41 5 H 1S -0.00002 -0.00006 -0.00006 0.00014 -0.00015 42 2S -0.00004 0.00096 0.00096 0.00196 0.00108 43 3PX 0.00004 -0.00002 0.00009 0.00002 0.00004 44 3PY 0.00002 -0.00008 -0.00008 -0.00011 -0.00003 45 3PZ 0.00004 0.00009 -0.00002 0.00002 0.00004 46 6 C 1S 0.00000 -0.49653 0.49653 -0.49653 0.49637 47 2S -0.00003 -0.02514 0.02514 -0.02514 0.02434 48 2PX 0.00016 -0.00037 0.00021 -0.00021 0.00021 49 2PY 0.00016 -0.00021 0.00021 -0.00037 0.00021 50 2PZ -0.00016 0.00021 -0.00037 0.00021 -0.00021 51 3S -0.00017 0.00866 -0.00866 0.00866 -0.00552 52 3PX -0.00004 0.00160 -0.00002 0.00002 0.00018 53 3PY -0.00004 0.00002 -0.00002 0.00160 0.00018 54 3PZ 0.00004 -0.00002 0.00160 -0.00002 -0.00018 55 4XX 0.00010 0.00445 -0.00436 0.00436 -0.00457 56 4YY 0.00010 0.00436 -0.00436 0.00445 -0.00457 57 4ZZ 0.00010 0.00436 -0.00445 0.00436 -0.00457 58 4XY 0.00010 0.00008 0.00003 0.00008 0.00000 59 4XZ -0.00010 -0.00008 0.00008 0.00003 0.00000 60 4YZ -0.00010 0.00003 0.00008 -0.00008 0.00000 61 7 H 1S -0.00002 0.00006 -0.00006 -0.00014 -0.00015 62 2S -0.00004 -0.00096 0.00096 -0.00196 0.00108 63 3PX -0.00004 -0.00002 -0.00009 0.00002 -0.00004 64 3PY -0.00002 -0.00008 0.00008 -0.00011 0.00003 65 3PZ 0.00004 -0.00009 -0.00002 -0.00002 0.00004 66 8 H 1S -0.00002 0.00006 0.00014 0.00006 -0.00015 67 2S -0.00004 -0.00096 0.00196 -0.00096 0.00108 68 3PX -0.00004 -0.00002 -0.00002 0.00009 -0.00004 69 3PY -0.00004 0.00009 -0.00002 -0.00002 -0.00004 70 3PZ 0.00002 0.00008 -0.00011 0.00008 -0.00003 71 9 H 1S -0.00002 -0.00014 -0.00006 0.00006 -0.00015 72 2S -0.00004 -0.00196 0.00096 -0.00096 0.00108 73 3PX -0.00002 -0.00011 0.00008 -0.00008 0.00003 74 3PY -0.00004 0.00002 -0.00009 -0.00002 -0.00004 75 3PZ 0.00004 -0.00002 -0.00002 -0.00009 0.00004 76 10 C 1S 0.00000 -0.49653 -0.49653 0.49653 0.49637 77 2S -0.00003 -0.02514 -0.02514 0.02514 0.02434 78 2PX 0.00016 -0.00037 -0.00021 0.00021 0.00021 79 2PY -0.00016 0.00021 0.00021 -0.00037 -0.00021 80 2PZ 0.00016 -0.00021 -0.00037 0.00021 0.00021 81 3S -0.00017 0.00866 0.00866 -0.00866 -0.00552 82 3PX -0.00004 0.00160 0.00002 -0.00002 0.00018 83 3PY 0.00004 -0.00002 -0.00002 0.00160 -0.00018 84 3PZ -0.00004 0.00002 0.00160 -0.00002 0.00018 85 4XX 0.00010 0.00445 0.00436 -0.00436 -0.00457 86 4YY 0.00010 0.00436 0.00436 -0.00445 -0.00457 87 4ZZ 0.00010 0.00436 0.00445 -0.00436 -0.00457 88 4XY -0.00010 -0.00008 0.00003 0.00008 0.00000 89 4XZ 0.00010 0.00008 0.00008 0.00003 0.00000 90 4YZ -0.00010 0.00003 -0.00008 0.00008 0.00000 91 11 H 1S -0.00002 -0.00014 0.00006 -0.00006 -0.00015 92 2S -0.00004 -0.00196 -0.00096 0.00096 0.00108 93 3PX -0.00002 -0.00011 -0.00008 0.00008 0.00003 94 3PY 0.00004 -0.00002 -0.00009 -0.00002 0.00004 95 3PZ -0.00004 0.00002 -0.00002 -0.00009 -0.00004 96 12 H 1S -0.00002 0.00006 0.00006 0.00014 -0.00015 97 2S -0.00004 -0.00096 -0.00096 0.00196 0.00108 98 3PX -0.00004 -0.00002 0.00009 -0.00002 -0.00004 99 3PY 0.00002 0.00008 0.00008 -0.00011 -0.00003 100 3PZ -0.00004 0.00009 -0.00002 -0.00002 -0.00004 101 13 H 1S -0.00002 0.00006 -0.00014 -0.00006 -0.00015 102 2S -0.00004 -0.00096 -0.00196 0.00096 0.00108 103 3PX -0.00004 -0.00002 0.00002 -0.00009 -0.00004 104 3PY 0.00004 -0.00009 -0.00002 -0.00002 0.00004 105 3PZ -0.00002 -0.00008 -0.00011 0.00008 0.00003 106 14 C 1S 0.00000 0.49653 -0.49653 -0.49653 0.49637 107 2S -0.00003 0.02514 -0.02514 -0.02514 0.02434 108 2PX -0.00016 -0.00037 0.00021 0.00021 -0.00021 109 2PY 0.00016 0.00021 -0.00021 -0.00037 0.00021 110 2PZ 0.00016 0.00021 -0.00037 -0.00021 0.00021 111 3S -0.00017 -0.00866 0.00866 0.00866 -0.00552 112 3PX 0.00004 0.00160 -0.00002 -0.00002 -0.00018 113 3PY -0.00004 -0.00002 0.00002 0.00160 0.00018 114 3PZ -0.00004 -0.00002 0.00160 0.00002 0.00018 115 4XX 0.00010 -0.00445 0.00436 0.00436 -0.00457 116 4YY 0.00010 -0.00436 0.00436 0.00445 -0.00457 117 4ZZ 0.00010 -0.00436 0.00445 0.00436 -0.00457 118 4XY -0.00010 0.00008 0.00003 -0.00008 0.00000 119 4XZ -0.00010 0.00008 -0.00008 0.00003 0.00000 120 4YZ 0.00010 0.00003 0.00008 0.00008 0.00000 121 15 H 1S -0.00002 -0.00006 -0.00014 0.00006 -0.00015 122 2S -0.00004 0.00096 -0.00196 -0.00096 0.00108 123 3PX 0.00004 -0.00002 -0.00002 -0.00009 0.00004 124 3PY -0.00004 -0.00009 0.00002 -0.00002 -0.00004 125 3PZ -0.00002 0.00008 -0.00011 -0.00008 0.00003 126 16 H 1S -0.00002 0.00014 0.00006 0.00006 -0.00015 127 2S -0.00004 0.00196 -0.00096 -0.00096 0.00108 128 3PX 0.00002 -0.00011 0.00008 0.00008 -0.00003 129 3PY -0.00004 -0.00002 0.00009 -0.00002 -0.00004 130 3PZ -0.00004 -0.00002 -0.00002 0.00009 -0.00004 131 17 H 1S -0.00002 -0.00006 0.00006 -0.00014 -0.00015 132 2S -0.00004 0.00096 -0.00096 -0.00196 0.00108 133 3PX 0.00004 -0.00002 -0.00009 -0.00002 0.00004 134 3PY -0.00002 0.00008 -0.00008 -0.00011 0.00003 135 3PZ -0.00004 -0.00009 -0.00002 0.00002 -0.00004 6 7 8 9 10 (A1)--O (T2)--O (T2)--O (T2)--O (A1)--O Eigenvalues -- -1.19636 -0.92552 -0.92552 -0.92552 -0.80744 1 1 N 1S -0.18455 0.00000 0.00000 0.00000 -0.10173 2 2S 0.37963 0.00000 0.00000 0.00000 0.23469 3 2PX 0.00000 0.23754 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.23754 0.00000 5 2PZ 0.00000 0.00000 0.23754 0.00000 0.00000 6 3S 0.43074 0.00000 0.00000 0.00000 0.36815 7 3PX 0.00000 0.11794 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.11794 0.00000 9 3PZ 0.00000 0.00000 0.11794 0.00000 0.00000 10 4XX -0.00501 0.00000 0.00000 0.00000 -0.00606 11 4YY -0.00501 0.00000 0.00000 0.00000 -0.00606 12 4ZZ -0.00501 0.00000 0.00000 0.00000 -0.00606 13 4XY 0.00000 0.00000 0.01367 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.01367 0.00000 15 4YZ 0.00000 0.01367 0.00000 0.00000 0.00000 16 2 C 1S -0.05892 -0.09722 -0.09722 -0.09722 0.07372 17 2S 0.11088 0.19078 0.19078 0.19078 -0.14714 18 2PX -0.04264 0.01933 -0.02470 -0.02470 -0.07178 19 2PY -0.04264 -0.02470 -0.02470 0.01933 -0.07178 20 2PZ -0.04264 -0.02470 0.01933 -0.02470 -0.07178 21 3S 0.03495 0.16341 0.16341 0.16341 -0.17544 22 3PX 0.00244 0.00263 -0.00393 -0.00393 -0.00967 23 3PY 0.00244 -0.00393 -0.00393 0.00263 -0.00967 24 3PZ 0.00244 -0.00393 0.00263 -0.00393 -0.00967 25 4XX -0.00045 -0.00773 -0.00268 -0.00268 0.00446 26 4YY -0.00045 -0.00268 -0.00268 -0.00773 0.00446 27 4ZZ -0.00045 -0.00268 -0.00773 -0.00268 0.00446 28 4XY 0.00746 0.00058 0.00300 0.00058 0.00792 29 4XZ 0.00746 0.00058 0.00058 0.00300 0.00792 30 4YZ 0.00746 0.00300 0.00058 0.00058 0.00792 31 3 H 1S 0.02342 0.06941 0.04840 0.06941 -0.07938 32 2S 0.00348 0.01770 0.00743 0.01770 -0.03232 33 3PX -0.00232 -0.00329 -0.00317 -0.00433 0.00271 34 3PY -0.00232 -0.00433 -0.00317 -0.00329 0.00271 35 3PZ 0.00138 0.00360 0.00361 0.00360 -0.00416 36 4 H 1S 0.02342 0.04840 0.06941 0.06941 -0.07938 37 2S 0.00348 0.00743 0.01770 0.01770 -0.03232 38 3PX 0.00138 0.00361 0.00360 0.00360 -0.00416 39 3PY -0.00232 -0.00317 -0.00433 -0.00329 0.00271 40 3PZ -0.00232 -0.00317 -0.00329 -0.00433 0.00271 41 5 H 1S 0.02342 0.06941 0.06941 0.04840 -0.07938 42 2S 0.00348 0.01770 0.01770 0.00743 -0.03232 43 3PX -0.00232 -0.00329 -0.00433 -0.00317 0.00271 44 3PY 0.00138 0.00360 0.00360 0.00361 -0.00416 45 3PZ -0.00232 -0.00433 -0.00329 -0.00317 0.00271 46 6 C 1S -0.05892 0.09722 -0.09722 0.09722 0.07372 47 2S 0.11088 -0.19078 0.19078 -0.19078 -0.14714 48 2PX 0.04264 0.01933 0.02470 -0.02470 0.07178 49 2PY 0.04264 -0.02470 0.02470 0.01933 0.07178 50 2PZ -0.04264 0.02470 0.01933 0.02470 -0.07178 51 3S 0.03495 -0.16341 0.16341 -0.16341 -0.17544 52 3PX -0.00244 0.00263 0.00393 -0.00393 0.00967 53 3PY -0.00244 -0.00393 0.00393 0.00263 0.00967 54 3PZ 0.00244 0.00393 0.00263 0.00393 -0.00967 55 4XX -0.00045 0.00773 -0.00268 0.00268 0.00446 56 4YY -0.00045 0.00268 -0.00268 0.00773 0.00446 57 4ZZ -0.00045 0.00268 -0.00773 0.00268 0.00446 58 4XY 0.00746 -0.00058 0.00300 -0.00058 0.00792 59 4XZ -0.00746 0.00058 -0.00058 0.00300 -0.00792 60 4YZ -0.00746 0.00300 -0.00058 0.00058 -0.00792 61 7 H 1S 0.02342 -0.06941 0.06941 -0.04840 -0.07938 62 2S 0.00348 -0.01770 0.01770 -0.00743 -0.03232 63 3PX 0.00232 -0.00329 0.00433 -0.00317 -0.00271 64 3PY -0.00138 0.00360 -0.00360 0.00361 0.00416 65 3PZ -0.00232 0.00433 -0.00329 0.00317 0.00271 66 8 H 1S 0.02342 -0.06941 0.04840 -0.06941 -0.07938 67 2S 0.00348 -0.01770 0.00743 -0.01770 -0.03232 68 3PX 0.00232 -0.00329 0.00317 -0.00433 -0.00271 69 3PY 0.00232 -0.00433 0.00317 -0.00329 -0.00271 70 3PZ 0.00138 -0.00360 0.00361 -0.00360 -0.00416 71 9 H 1S 0.02342 -0.04840 0.06941 -0.06941 -0.07938 72 2S 0.00348 -0.00743 0.01770 -0.01770 -0.03232 73 3PX -0.00138 0.00361 -0.00360 0.00360 0.00416 74 3PY 0.00232 -0.00317 0.00433 -0.00329 -0.00271 75 3PZ -0.00232 0.00317 -0.00329 0.00433 0.00271 76 10 C 1S -0.05892 0.09722 0.09722 -0.09722 0.07372 77 2S 0.11088 -0.19078 -0.19078 0.19078 -0.14714 78 2PX 0.04264 0.01933 -0.02470 0.02470 0.07178 79 2PY -0.04264 0.02470 0.02470 0.01933 -0.07178 80 2PZ 0.04264 -0.02470 0.01933 0.02470 0.07178 81 3S 0.03495 -0.16341 -0.16341 0.16341 -0.17544 82 3PX -0.00244 0.00263 -0.00393 0.00393 0.00967 83 3PY 0.00244 0.00393 0.00393 0.00263 -0.00967 84 3PZ -0.00244 -0.00393 0.00263 0.00393 0.00967 85 4XX -0.00045 0.00773 0.00268 -0.00268 0.00446 86 4YY -0.00045 0.00268 0.00268 -0.00773 0.00446 87 4ZZ -0.00045 0.00268 0.00773 -0.00268 0.00446 88 4XY -0.00746 0.00058 0.00300 -0.00058 -0.00792 89 4XZ 0.00746 -0.00058 -0.00058 0.00300 0.00792 90 4YZ -0.00746 0.00300 0.00058 -0.00058 -0.00792 91 11 H 1S 0.02342 -0.04840 -0.06941 0.06941 -0.07938 92 2S 0.00348 -0.00743 -0.01770 0.01770 -0.03232 93 3PX -0.00138 0.00361 0.00360 -0.00360 0.00416 94 3PY -0.00232 0.00317 0.00433 -0.00329 0.00271 95 3PZ 0.00232 -0.00317 -0.00329 0.00433 -0.00271 96 12 H 1S 0.02342 -0.06941 -0.06941 0.04840 -0.07938 97 2S 0.00348 -0.01770 -0.01770 0.00743 -0.03232 98 3PX 0.00232 -0.00329 -0.00433 0.00317 -0.00271 99 3PY 0.00138 -0.00360 -0.00360 0.00361 -0.00416 100 3PZ 0.00232 -0.00433 -0.00329 0.00317 -0.00271 101 13 H 1S 0.02342 -0.06941 -0.04840 0.06941 -0.07938 102 2S 0.00348 -0.01770 -0.00743 0.01770 -0.03232 103 3PX 0.00232 -0.00329 -0.00317 0.00433 -0.00271 104 3PY -0.00232 0.00433 0.00317 -0.00329 0.00271 105 3PZ -0.00138 0.00360 0.00361 -0.00360 0.00416 106 14 C 1S -0.05892 -0.09722 0.09722 0.09722 0.07372 107 2S 0.11088 0.19078 -0.19078 -0.19078 -0.14714 108 2PX -0.04264 0.01933 0.02470 0.02470 -0.07178 109 2PY 0.04264 0.02470 -0.02470 0.01933 0.07178 110 2PZ 0.04264 0.02470 0.01933 -0.02470 0.07178 111 3S 0.03495 0.16341 -0.16341 -0.16341 -0.17544 112 3PX 0.00244 0.00263 0.00393 0.00393 -0.00967 113 3PY -0.00244 0.00393 -0.00393 0.00263 0.00967 114 3PZ -0.00244 0.00393 0.00263 -0.00393 0.00967 115 4XX -0.00045 -0.00773 0.00268 0.00268 0.00446 116 4YY -0.00045 -0.00268 0.00268 0.00773 0.00446 117 4ZZ -0.00045 -0.00268 0.00773 0.00268 0.00446 118 4XY -0.00746 -0.00058 0.00300 0.00058 -0.00792 119 4XZ -0.00746 -0.00058 0.00058 0.00300 -0.00792 120 4YZ 0.00746 0.00300 -0.00058 -0.00058 0.00792 121 15 H 1S 0.02342 0.06941 -0.04840 -0.06941 -0.07938 122 2S 0.00348 0.01770 -0.00743 -0.01770 -0.03232 123 3PX -0.00232 -0.00329 0.00317 0.00433 0.00271 124 3PY 0.00232 0.00433 -0.00317 -0.00329 -0.00271 125 3PZ -0.00138 -0.00360 0.00361 0.00360 0.00416 126 16 H 1S 0.02342 0.04840 -0.06941 -0.06941 -0.07938 127 2S 0.00348 0.00743 -0.01770 -0.01770 -0.03232 128 3PX 0.00138 0.00361 -0.00360 -0.00360 -0.00416 129 3PY 0.00232 0.00317 -0.00433 -0.00329 -0.00271 130 3PZ 0.00232 0.00317 -0.00329 -0.00433 -0.00271 131 17 H 1S 0.02342 0.06941 -0.06941 -0.04840 -0.07938 132 2S 0.00348 0.01770 -0.01770 -0.00743 -0.03232 133 3PX -0.00232 -0.00329 0.00433 0.00317 0.00271 134 3PY -0.00138 -0.00360 0.00360 0.00361 0.00416 135 3PZ 0.00232 0.00433 -0.00329 -0.00317 -0.00271 11 12 13 14 15 (T2)--O (T2)--O (T2)--O (E)--O (E)--O Eigenvalues -- -0.69892 -0.69892 -0.69892 -0.62247 -0.62247 1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 2PX 0.31985 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.31985 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.31985 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX 0.21297 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.21297 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.21297 0.00000 0.00000 10 4XX 0.00000 0.00000 0.00000 0.02134 -0.00081 11 4YY 0.00000 0.00000 0.00000 -0.00997 0.01889 12 4ZZ 0.00000 0.00000 0.00000 -0.01137 -0.01807 13 4XY 0.00000 0.00000 -0.00670 0.00000 0.00000 14 4XZ 0.00000 -0.00670 0.00000 0.00000 0.00000 15 4YZ -0.00670 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.03010 0.03010 0.03010 0.00000 0.00000 17 2S -0.05962 -0.05962 -0.05962 0.00000 0.00000 18 2PX 0.03813 -0.13837 -0.13837 0.19270 -0.00733 19 2PY -0.13837 0.03813 -0.13837 -0.09000 0.17055 20 2PZ -0.13837 -0.13837 0.03813 -0.10270 -0.16322 21 3S -0.10487 -0.10487 -0.10487 0.00000 0.00000 22 3PX 0.02437 -0.04212 -0.04212 0.10104 -0.00384 23 3PY -0.04212 0.02437 -0.04212 -0.04719 0.08943 24 3PZ -0.04212 -0.04212 0.02437 -0.05385 -0.08558 25 4XX -0.00541 0.00530 0.00530 -0.00219 0.00008 26 4YY 0.00530 -0.00541 0.00530 0.00102 -0.00194 27 4ZZ 0.00530 0.00530 -0.00541 0.00117 0.00185 28 4XY 0.00650 0.00650 0.00427 0.00311 0.00495 29 4XZ 0.00650 0.00427 0.00650 0.00273 -0.00517 30 4YZ 0.00427 0.00650 0.00650 -0.00584 0.00022 31 3 H 1S -0.01306 -0.01306 -0.12385 0.07055 0.11212 32 2S 0.00090 0.00090 -0.07001 0.04284 0.06809 33 3PX 0.00109 -0.00140 0.00295 0.00107 -0.00439 34 3PY -0.00140 0.00109 0.00295 -0.00442 -0.00094 35 3PZ -0.00341 -0.00341 -0.00331 0.00052 0.00083 36 4 H 1S -0.12385 -0.01306 -0.01306 -0.13237 0.00504 37 2S -0.07001 0.00090 0.00090 -0.08039 0.00306 38 3PX -0.00331 -0.00341 -0.00341 -0.00099 0.00004 39 3PY 0.00295 0.00109 -0.00140 0.00327 0.00312 40 3PZ 0.00295 -0.00140 0.00109 0.00302 -0.00336 41 5 H 1S -0.01306 -0.12385 -0.01306 0.06182 -0.11715 42 2S 0.00090 -0.07001 0.00090 0.03755 -0.07115 43 3PX 0.00109 0.00295 -0.00140 0.00140 0.00429 44 3PY -0.00341 -0.00331 -0.00341 0.00046 -0.00087 45 3PZ -0.00140 0.00295 0.00109 -0.00433 0.00127 46 6 C 1S -0.03010 -0.03010 0.03010 0.00000 0.00000 47 2S 0.05962 0.05962 -0.05962 0.00000 0.00000 48 2PX 0.03813 -0.13837 0.13837 -0.19270 0.00733 49 2PY -0.13837 0.03813 0.13837 0.09000 -0.17055 50 2PZ 0.13837 0.13837 0.03813 -0.10270 -0.16322 51 3S 0.10487 0.10487 -0.10487 0.00000 0.00000 52 3PX 0.02437 -0.04212 0.04212 -0.10104 0.00384 53 3PY -0.04212 0.02437 0.04212 0.04719 -0.08943 54 3PZ 0.04212 0.04212 0.02437 -0.05385 -0.08558 55 4XX 0.00541 -0.00530 0.00530 -0.00219 0.00008 56 4YY -0.00530 0.00541 0.00530 0.00102 -0.00194 57 4ZZ -0.00530 -0.00530 -0.00541 0.00117 0.00185 58 4XY -0.00650 -0.00650 0.00427 0.00311 0.00495 59 4XZ 0.00650 0.00427 -0.00650 -0.00273 0.00517 60 4YZ 0.00427 0.00650 -0.00650 0.00584 -0.00022 61 7 H 1S 0.01306 0.12385 -0.01306 0.06182 -0.11715 62 2S -0.00090 0.07001 0.00090 0.03755 -0.07115 63 3PX 0.00109 0.00295 0.00140 -0.00140 -0.00429 64 3PY -0.00341 -0.00331 0.00341 -0.00046 0.00087 65 3PZ 0.00140 -0.00295 0.00109 -0.00433 0.00127 66 8 H 1S 0.01306 0.01306 -0.12385 0.07055 0.11212 67 2S -0.00090 -0.00090 -0.07001 0.04284 0.06809 68 3PX 0.00109 -0.00140 -0.00295 -0.00107 0.00439 69 3PY -0.00140 0.00109 -0.00295 0.00442 0.00094 70 3PZ 0.00341 0.00341 -0.00331 0.00052 0.00083 71 9 H 1S 0.12385 0.01306 -0.01306 -0.13237 0.00504 72 2S 0.07001 -0.00090 0.00090 -0.08039 0.00306 73 3PX -0.00331 -0.00341 0.00341 0.00099 -0.00004 74 3PY 0.00295 0.00109 0.00140 -0.00327 -0.00312 75 3PZ -0.00295 0.00140 0.00109 0.00302 -0.00336 76 10 C 1S -0.03010 0.03010 -0.03010 0.00000 0.00000 77 2S 0.05962 -0.05962 0.05962 0.00000 0.00000 78 2PX 0.03813 0.13837 -0.13837 -0.19270 0.00733 79 2PY 0.13837 0.03813 0.13837 -0.09000 0.17055 80 2PZ -0.13837 0.13837 0.03813 0.10270 0.16322 81 3S 0.10487 -0.10487 0.10487 0.00000 0.00000 82 3PX 0.02437 0.04212 -0.04212 -0.10104 0.00384 83 3PY 0.04212 0.02437 0.04212 -0.04719 0.08943 84 3PZ -0.04212 0.04212 0.02437 0.05385 0.08558 85 4XX 0.00541 0.00530 -0.00530 -0.00219 0.00008 86 4YY -0.00530 -0.00541 -0.00530 0.00102 -0.00194 87 4ZZ -0.00530 0.00530 0.00541 0.00117 0.00185 88 4XY 0.00650 -0.00650 0.00427 -0.00311 -0.00495 89 4XZ -0.00650 0.00427 -0.00650 0.00273 -0.00517 90 4YZ 0.00427 -0.00650 0.00650 0.00584 -0.00022 91 11 H 1S 0.12385 -0.01306 0.01306 -0.13237 0.00504 92 2S 0.07001 0.00090 -0.00090 -0.08039 0.00306 93 3PX -0.00331 0.00341 -0.00341 0.00099 -0.00004 94 3PY -0.00295 0.00109 0.00140 0.00327 0.00312 95 3PZ 0.00295 0.00140 0.00109 -0.00302 0.00336 96 12 H 1S 0.01306 -0.12385 0.01306 0.06182 -0.11715 97 2S -0.00090 -0.07001 -0.00090 0.03755 -0.07115 98 3PX 0.00109 -0.00295 -0.00140 -0.00140 -0.00429 99 3PY 0.00341 -0.00331 0.00341 0.00046 -0.00087 100 3PZ -0.00140 -0.00295 0.00109 0.00433 -0.00127 101 13 H 1S 0.01306 -0.01306 0.12385 0.07055 0.11212 102 2S -0.00090 0.00090 0.07001 0.04284 0.06809 103 3PX 0.00109 0.00140 0.00295 -0.00107 0.00439 104 3PY 0.00140 0.00109 -0.00295 -0.00442 -0.00094 105 3PZ -0.00341 0.00341 -0.00331 -0.00052 -0.00083 106 14 C 1S 0.03010 -0.03010 -0.03010 0.00000 0.00000 107 2S -0.05962 0.05962 0.05962 0.00000 0.00000 108 2PX 0.03813 0.13837 0.13837 0.19270 -0.00733 109 2PY 0.13837 0.03813 -0.13837 0.09000 -0.17055 110 2PZ 0.13837 -0.13837 0.03813 0.10270 0.16322 111 3S -0.10487 0.10487 0.10487 0.00000 0.00000 112 3PX 0.02437 0.04212 0.04212 0.10104 -0.00384 113 3PY 0.04212 0.02437 -0.04212 0.04719 -0.08943 114 3PZ 0.04212 -0.04212 0.02437 0.05385 0.08558 115 4XX -0.00541 -0.00530 -0.00530 -0.00219 0.00008 116 4YY 0.00530 0.00541 -0.00530 0.00102 -0.00194 117 4ZZ 0.00530 -0.00530 0.00541 0.00117 0.00185 118 4XY -0.00650 0.00650 0.00427 -0.00311 -0.00495 119 4XZ -0.00650 0.00427 0.00650 -0.00273 0.00517 120 4YZ 0.00427 -0.00650 -0.00650 -0.00584 0.00022 121 15 H 1S -0.01306 0.01306 0.12385 0.07055 0.11212 122 2S 0.00090 -0.00090 0.07001 0.04284 0.06809 123 3PX 0.00109 0.00140 -0.00295 0.00107 -0.00439 124 3PY 0.00140 0.00109 0.00295 0.00442 0.00094 125 3PZ 0.00341 -0.00341 -0.00331 -0.00052 -0.00083 126 16 H 1S -0.12385 0.01306 0.01306 -0.13237 0.00504 127 2S -0.07001 -0.00090 -0.00090 -0.08039 0.00306 128 3PX -0.00331 0.00341 0.00341 -0.00099 0.00004 129 3PY -0.00295 0.00109 -0.00140 -0.00327 -0.00312 130 3PZ -0.00295 -0.00140 0.00109 -0.00302 0.00336 131 17 H 1S -0.01306 0.12385 0.01306 0.06182 -0.11715 132 2S 0.00090 0.07001 -0.00090 0.03755 -0.07115 133 3PX 0.00109 -0.00295 0.00140 0.00140 0.00429 134 3PY 0.00341 -0.00331 -0.00341 -0.00046 0.00087 135 3PZ 0.00140 0.00295 0.00109 0.00433 -0.00127 16 17 18 19 20 (T1)--O (T1)--O (T1)--O (T2)--O (T2)--O Eigenvalues -- -0.58035 -0.58035 -0.58035 -0.57932 -0.57932 1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.32682 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.32682 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.17628 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.17628 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 11 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.02120 15 4YZ 0.00000 0.00000 0.00000 0.02120 0.00000 16 2 C 1S 0.00000 0.00000 0.00000 -0.00966 -0.00966 17 2S 0.00000 0.00000 0.00000 0.02291 0.02291 18 2PX 0.17290 0.17290 0.00000 -0.22373 -0.02223 19 2PY -0.17290 0.00000 0.17290 -0.02223 -0.22373 20 2PZ 0.00000 -0.17290 -0.17290 -0.02223 -0.02223 21 3S 0.00000 0.00000 0.00000 0.03602 0.03602 22 3PX 0.07806 0.07806 0.00000 -0.09436 -0.00130 23 3PY -0.07806 0.00000 0.07806 -0.00130 -0.09436 24 3PZ 0.00000 -0.07806 -0.07806 -0.00130 -0.00130 25 4XX -0.00100 -0.00100 0.00000 -0.00371 0.00133 26 4YY 0.00100 0.00000 -0.00100 0.00133 -0.00371 27 4ZZ 0.00000 0.00100 0.00100 0.00133 0.00133 28 4XY 0.00000 0.00945 0.00945 0.00071 0.00071 29 4XZ 0.00945 0.00000 -0.00945 0.00071 0.01750 30 4YZ -0.00945 -0.00945 0.00000 0.01750 0.00071 31 3 H 1S 0.00000 0.12902 0.12902 -0.08419 -0.08419 32 2S 0.00000 0.09718 0.09718 -0.08310 -0.08310 33 3PX 0.00259 -0.00108 -0.00427 -0.00108 0.00271 34 3PY -0.00259 -0.00427 -0.00108 0.00271 -0.00108 35 3PZ 0.00000 0.00096 0.00096 -0.00159 -0.00159 36 4 H 1S -0.12902 -0.12902 0.00000 0.08626 -0.08419 37 2S -0.09718 -0.09718 0.00000 0.06957 -0.08310 38 3PX -0.00096 -0.00096 0.00000 -0.00215 -0.00159 39 3PY 0.00108 0.00427 0.00259 -0.00305 -0.00108 40 3PZ 0.00427 0.00108 -0.00259 -0.00305 0.00271 41 5 H 1S 0.12902 0.00000 -0.12902 -0.08419 0.08626 42 2S 0.09718 0.00000 -0.09718 -0.08310 0.06957 43 3PX -0.00108 0.00259 0.00427 -0.00108 -0.00305 44 3PY 0.00096 0.00000 -0.00096 -0.00159 -0.00215 45 3PZ -0.00427 -0.00259 0.00108 0.00271 -0.00305 46 6 C 1S 0.00000 0.00000 0.00000 0.00966 0.00966 47 2S 0.00000 0.00000 0.00000 -0.02291 -0.02291 48 2PX -0.17290 0.17290 0.00000 -0.22373 -0.02223 49 2PY 0.17290 0.00000 0.17290 -0.02223 -0.22373 50 2PZ 0.00000 0.17290 0.17290 0.02223 0.02223 51 3S 0.00000 0.00000 0.00000 -0.03602 -0.03602 52 3PX -0.07806 0.07806 0.00000 -0.09436 -0.00130 53 3PY 0.07806 0.00000 0.07806 -0.00130 -0.09436 54 3PZ 0.00000 0.07806 0.07806 0.00130 0.00130 55 4XX -0.00100 0.00100 0.00000 0.00371 -0.00133 56 4YY 0.00100 0.00000 0.00100 -0.00133 0.00371 57 4ZZ 0.00000 -0.00100 -0.00100 -0.00133 -0.00133 58 4XY 0.00000 -0.00945 -0.00945 -0.00071 -0.00071 59 4XZ -0.00945 0.00000 -0.00945 0.00071 0.01750 60 4YZ 0.00945 -0.00945 0.00000 0.01750 0.00071 61 7 H 1S 0.12902 0.00000 0.12902 0.08419 -0.08626 62 2S 0.09718 0.00000 0.09718 0.08310 -0.06957 63 3PX 0.00108 0.00259 0.00427 -0.00108 -0.00305 64 3PY -0.00096 0.00000 -0.00096 -0.00159 -0.00215 65 3PZ -0.00427 0.00259 -0.00108 -0.00271 0.00305 66 8 H 1S 0.00000 -0.12902 -0.12902 0.08419 0.08419 67 2S 0.00000 -0.09718 -0.09718 0.08310 0.08310 68 3PX -0.00259 -0.00108 -0.00427 -0.00108 0.00271 69 3PY 0.00259 -0.00427 -0.00108 0.00271 -0.00108 70 3PZ 0.00000 -0.00096 -0.00096 0.00159 0.00159 71 9 H 1S -0.12902 0.12902 0.00000 -0.08626 0.08419 72 2S -0.09718 0.09718 0.00000 -0.06957 0.08310 73 3PX 0.00096 -0.00096 0.00000 -0.00215 -0.00159 74 3PY -0.00108 0.00427 0.00259 -0.00305 -0.00108 75 3PZ 0.00427 -0.00108 0.00259 0.00305 -0.00271 76 10 C 1S 0.00000 0.00000 0.00000 0.00966 -0.00966 77 2S 0.00000 0.00000 0.00000 -0.02291 0.02291 78 2PX 0.17290 -0.17290 0.00000 -0.22373 0.02223 79 2PY 0.17290 0.00000 -0.17290 0.02223 -0.22373 80 2PZ 0.00000 0.17290 -0.17290 -0.02223 0.02223 81 3S 0.00000 0.00000 0.00000 -0.03602 0.03602 82 3PX 0.07806 -0.07806 0.00000 -0.09436 0.00130 83 3PY 0.07806 0.00000 -0.07806 0.00130 -0.09436 84 3PZ 0.00000 0.07806 -0.07806 -0.00130 0.00130 85 4XX 0.00100 -0.00100 0.00000 0.00371 0.00133 86 4YY -0.00100 0.00000 0.00100 -0.00133 -0.00371 87 4ZZ 0.00000 0.00100 -0.00100 -0.00133 0.00133 88 4XY 0.00000 -0.00945 0.00945 0.00071 -0.00071 89 4XZ -0.00945 0.00000 0.00945 -0.00071 0.01750 90 4YZ -0.00945 0.00945 0.00000 0.01750 -0.00071 91 11 H 1S 0.12902 -0.12902 0.00000 -0.08626 -0.08419 92 2S 0.09718 -0.09718 0.00000 -0.06957 -0.08310 93 3PX -0.00096 0.00096 0.00000 -0.00215 0.00159 94 3PY -0.00108 0.00427 -0.00259 0.00305 -0.00108 95 3PZ 0.00427 -0.00108 -0.00259 -0.00305 -0.00271 96 12 H 1S -0.12902 0.00000 0.12902 0.08419 0.08626 97 2S -0.09718 0.00000 0.09718 0.08310 0.06957 98 3PX -0.00108 -0.00259 0.00427 -0.00108 0.00305 99 3PY -0.00096 0.00000 0.00096 0.00159 -0.00215 100 3PZ -0.00427 0.00259 0.00108 0.00271 0.00305 101 13 H 1S 0.00000 0.12902 -0.12902 0.08419 -0.08419 102 2S 0.00000 0.09718 -0.09718 0.08310 -0.08310 103 3PX 0.00259 0.00108 -0.00427 -0.00108 -0.00271 104 3PY 0.00259 -0.00427 0.00108 -0.00271 -0.00108 105 3PZ 0.00000 -0.00096 0.00096 -0.00159 0.00159 106 14 C 1S 0.00000 0.00000 0.00000 -0.00966 0.00966 107 2S 0.00000 0.00000 0.00000 0.02291 -0.02291 108 2PX -0.17290 -0.17290 0.00000 -0.22373 0.02223 109 2PY -0.17290 0.00000 -0.17290 0.02223 -0.22373 110 2PZ 0.00000 -0.17290 0.17290 0.02223 -0.02223 111 3S 0.00000 0.00000 0.00000 0.03602 -0.03602 112 3PX -0.07806 -0.07806 0.00000 -0.09436 0.00130 113 3PY -0.07806 0.00000 -0.07806 0.00130 -0.09436 114 3PZ 0.00000 -0.07806 0.07806 0.00130 -0.00130 115 4XX 0.00100 0.00100 0.00000 -0.00371 -0.00133 116 4YY -0.00100 0.00000 -0.00100 0.00133 0.00371 117 4ZZ 0.00000 -0.00100 0.00100 0.00133 -0.00133 118 4XY 0.00000 0.00945 -0.00945 -0.00071 0.00071 119 4XZ 0.00945 0.00000 0.00945 -0.00071 0.01750 120 4YZ 0.00945 0.00945 0.00000 0.01750 -0.00071 121 15 H 1S 0.00000 -0.12902 0.12902 -0.08419 0.08419 122 2S 0.00000 -0.09718 0.09718 -0.08310 0.08310 123 3PX -0.00259 0.00108 -0.00427 -0.00108 -0.00271 124 3PY -0.00259 -0.00427 0.00108 -0.00271 -0.00108 125 3PZ 0.00000 0.00096 -0.00096 0.00159 -0.00159 126 16 H 1S 0.12902 0.12902 0.00000 0.08626 0.08419 127 2S 0.09718 0.09718 0.00000 0.06957 0.08310 128 3PX 0.00096 0.00096 0.00000 -0.00215 0.00159 129 3PY 0.00108 0.00427 -0.00259 0.00305 -0.00108 130 3PZ 0.00427 0.00108 0.00259 0.00305 0.00271 131 17 H 1S -0.12902 0.00000 -0.12902 -0.08419 -0.08626 132 2S -0.09718 0.00000 -0.09718 -0.08310 -0.06957 133 3PX 0.00108 -0.00259 0.00427 -0.00108 0.00305 134 3PY 0.00096 0.00000 0.00096 0.00159 -0.00215 135 3PZ -0.00427 -0.00259 -0.00108 -0.00271 -0.00305 21 22 23 24 25 (T2)--O (A1)--V (A1)--V (T2)--V (T2)--V Eigenvalues -- -0.57932 -0.13309 -0.06866 -0.06664 -0.06664 1 1 N 1S 0.00000 -0.08547 -0.14347 0.00000 0.00000 2 2S 0.00000 0.15013 0.23245 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.22574 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.22574 5 2PZ 0.32682 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 1.13217 1.99262 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.39894 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.39894 9 3PZ 0.17628 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 -0.01317 -0.02844 0.00000 0.00000 11 4YY 0.00000 -0.01317 -0.02844 0.00000 0.00000 12 4ZZ 0.00000 -0.01317 -0.02844 0.00000 0.00000 13 4XY 0.02120 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 -0.03169 15 4YZ 0.00000 0.00000 0.00000 -0.03169 0.00000 16 2 C 1S -0.00966 -0.03755 0.07783 0.03511 0.03511 17 2S 0.02291 0.06590 -0.10857 -0.06645 -0.06645 18 2PX -0.02223 0.10165 0.07261 0.22630 0.01302 19 2PY -0.02223 0.10165 0.07261 0.01302 0.22630 20 2PZ -0.22373 0.10165 0.07261 0.01302 0.01302 21 3S 0.03602 0.52307 -1.10023 -0.33812 -0.33812 22 3PX -0.00130 0.27882 0.20142 0.56407 0.00003 23 3PY -0.00130 0.27882 0.20142 0.00003 0.56407 24 3PZ -0.09436 0.27882 0.20142 0.00003 0.00003 25 4XX 0.00133 -0.00531 0.00503 -0.00301 0.00601 26 4YY 0.00133 -0.00531 0.00503 0.00601 -0.00301 27 4ZZ -0.00371 -0.00531 0.00503 0.00601 0.00601 28 4XY 0.01750 0.00798 0.00875 -0.00095 -0.00095 29 4XZ 0.00071 0.00798 0.00875 -0.00095 0.01308 30 4YZ 0.00071 0.00798 0.00875 0.01308 -0.00095 31 3 H 1S 0.08626 -0.01284 0.00756 -0.03091 -0.03091 32 2S 0.06957 -0.35520 0.34976 -0.30169 -0.30169 33 3PX -0.00305 0.00157 0.00339 0.00446 -0.00072 34 3PY -0.00305 0.00157 0.00339 -0.00072 0.00446 35 3PZ -0.00215 0.00923 0.00267 0.00400 0.00400 36 4 H 1S -0.08419 -0.01284 0.00756 0.04564 -0.03091 37 2S -0.08310 -0.35520 0.34976 0.66413 -0.30169 38 3PX -0.00159 0.00923 0.00267 0.00034 0.00400 39 3PY 0.00271 0.00157 0.00339 0.00389 0.00446 40 3PZ -0.00108 0.00157 0.00339 0.00389 -0.00072 41 5 H 1S -0.08419 -0.01284 0.00756 -0.03091 0.04564 42 2S -0.08310 -0.35520 0.34976 -0.30169 0.66413 43 3PX 0.00271 0.00157 0.00339 0.00446 0.00389 44 3PY -0.00159 0.00923 0.00267 0.00400 0.00034 45 3PZ -0.00108 0.00157 0.00339 -0.00072 0.00389 46 6 C 1S -0.00966 -0.03755 0.07783 -0.03511 -0.03511 47 2S 0.02291 0.06590 -0.10857 0.06645 0.06645 48 2PX 0.02223 -0.10165 -0.07261 0.22630 0.01302 49 2PY 0.02223 -0.10165 -0.07261 0.01302 0.22630 50 2PZ -0.22373 0.10165 0.07261 -0.01302 -0.01302 51 3S 0.03602 0.52307 -1.10023 0.33812 0.33812 52 3PX 0.00130 -0.27882 -0.20142 0.56407 0.00003 53 3PY 0.00130 -0.27882 -0.20142 0.00003 0.56407 54 3PZ -0.09436 0.27882 0.20142 -0.00003 -0.00003 55 4XX 0.00133 -0.00531 0.00503 0.00301 -0.00601 56 4YY 0.00133 -0.00531 0.00503 -0.00601 0.00301 57 4ZZ -0.00371 -0.00531 0.00503 -0.00601 -0.00601 58 4XY 0.01750 0.00798 0.00875 0.00095 0.00095 59 4XZ -0.00071 -0.00798 -0.00875 -0.00095 0.01308 60 4YZ -0.00071 -0.00798 -0.00875 0.01308 -0.00095 61 7 H 1S -0.08419 -0.01284 0.00756 0.03091 -0.04564 62 2S -0.08310 -0.35520 0.34976 0.30169 -0.66413 63 3PX -0.00271 -0.00157 -0.00339 0.00446 0.00389 64 3PY 0.00159 -0.00923 -0.00267 0.00400 0.00034 65 3PZ -0.00108 0.00157 0.00339 0.00072 -0.00389 66 8 H 1S 0.08626 -0.01284 0.00756 0.03091 0.03091 67 2S 0.06957 -0.35520 0.34976 0.30169 0.30169 68 3PX 0.00305 -0.00157 -0.00339 0.00446 -0.00072 69 3PY 0.00305 -0.00157 -0.00339 -0.00072 0.00446 70 3PZ -0.00215 0.00923 0.00267 -0.00400 -0.00400 71 9 H 1S -0.08419 -0.01284 0.00756 -0.04564 0.03091 72 2S -0.08310 -0.35520 0.34976 -0.66413 0.30169 73 3PX 0.00159 -0.00923 -0.00267 0.00034 0.00400 74 3PY -0.00271 -0.00157 -0.00339 0.00389 0.00446 75 3PZ -0.00108 0.00157 0.00339 -0.00389 0.00072 76 10 C 1S 0.00966 -0.03755 0.07783 -0.03511 0.03511 77 2S -0.02291 0.06590 -0.10857 0.06645 -0.06645 78 2PX -0.02223 -0.10165 -0.07261 0.22630 -0.01302 79 2PY 0.02223 0.10165 0.07261 -0.01302 0.22630 80 2PZ -0.22373 -0.10165 -0.07261 0.01302 -0.01302 81 3S -0.03602 0.52307 -1.10023 0.33812 -0.33812 82 3PX -0.00130 -0.27882 -0.20142 0.56407 -0.00003 83 3PY 0.00130 0.27882 0.20142 -0.00003 0.56407 84 3PZ -0.09436 -0.27882 -0.20142 0.00003 -0.00003 85 4XX -0.00133 -0.00531 0.00503 0.00301 0.00601 86 4YY -0.00133 -0.00531 0.00503 -0.00601 -0.00301 87 4ZZ 0.00371 -0.00531 0.00503 -0.00601 0.00601 88 4XY 0.01750 -0.00798 -0.00875 -0.00095 0.00095 89 4XZ -0.00071 0.00798 0.00875 0.00095 0.01308 90 4YZ 0.00071 -0.00798 -0.00875 0.01308 0.00095 91 11 H 1S 0.08419 -0.01284 0.00756 -0.04564 -0.03091 92 2S 0.08310 -0.35520 0.34976 -0.66413 -0.30169 93 3PX -0.00159 -0.00923 -0.00267 0.00034 -0.00400 94 3PY -0.00271 0.00157 0.00339 -0.00389 0.00446 95 3PZ -0.00108 -0.00157 -0.00339 0.00389 0.00072 96 12 H 1S 0.08419 -0.01284 0.00756 0.03091 0.04564 97 2S 0.08310 -0.35520 0.34976 0.30169 0.66413 98 3PX 0.00271 -0.00157 -0.00339 0.00446 -0.00389 99 3PY 0.00159 0.00923 0.00267 -0.00400 0.00034 100 3PZ -0.00108 -0.00157 -0.00339 -0.00072 -0.00389 101 13 H 1S -0.08626 -0.01284 0.00756 0.03091 -0.03091 102 2S -0.06957 -0.35520 0.34976 0.30169 -0.30169 103 3PX -0.00305 -0.00157 -0.00339 0.00446 0.00072 104 3PY 0.00305 0.00157 0.00339 0.00072 0.00446 105 3PZ -0.00215 -0.00923 -0.00267 0.00400 -0.00400 106 14 C 1S 0.00966 -0.03755 0.07783 0.03511 -0.03511 107 2S -0.02291 0.06590 -0.10857 -0.06645 0.06645 108 2PX 0.02223 0.10165 0.07261 0.22630 -0.01302 109 2PY -0.02223 -0.10165 -0.07261 -0.01302 0.22630 110 2PZ -0.22373 -0.10165 -0.07261 -0.01302 0.01302 111 3S -0.03602 0.52307 -1.10023 -0.33812 0.33812 112 3PX 0.00130 0.27882 0.20142 0.56407 -0.00003 113 3PY -0.00130 -0.27882 -0.20142 -0.00003 0.56407 114 3PZ -0.09436 -0.27882 -0.20142 -0.00003 0.00003 115 4XX -0.00133 -0.00531 0.00503 -0.00301 -0.00601 116 4YY -0.00133 -0.00531 0.00503 0.00601 0.00301 117 4ZZ 0.00371 -0.00531 0.00503 0.00601 -0.00601 118 4XY 0.01750 -0.00798 -0.00875 0.00095 -0.00095 119 4XZ 0.00071 -0.00798 -0.00875 0.00095 0.01308 120 4YZ -0.00071 0.00798 0.00875 0.01308 0.00095 121 15 H 1S -0.08626 -0.01284 0.00756 -0.03091 0.03091 122 2S -0.06957 -0.35520 0.34976 -0.30169 0.30169 123 3PX 0.00305 0.00157 0.00339 0.00446 0.00072 124 3PY -0.00305 -0.00157 -0.00339 0.00072 0.00446 125 3PZ -0.00215 -0.00923 -0.00267 -0.00400 0.00400 126 16 H 1S 0.08419 -0.01284 0.00756 0.04564 0.03091 127 2S 0.08310 -0.35520 0.34976 0.66413 0.30169 128 3PX 0.00159 0.00923 0.00267 0.00034 -0.00400 129 3PY 0.00271 -0.00157 -0.00339 -0.00389 0.00446 130 3PZ -0.00108 -0.00157 -0.00339 -0.00389 -0.00072 131 17 H 1S 0.08419 -0.01284 0.00756 -0.03091 -0.04564 132 2S 0.08310 -0.35520 0.34976 -0.30169 -0.66413 133 3PX -0.00271 0.00157 0.00339 0.00446 -0.00389 134 3PY -0.00159 -0.00923 -0.00267 -0.00400 0.00034 135 3PZ -0.00108 -0.00157 -0.00339 0.00072 0.00389 26 27 28 29 30 (T2)--V (T2)--V (T2)--V (T2)--V (E)--V Eigenvalues -- -0.06664 -0.02634 -0.02634 -0.02634 -0.01161 1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 -0.31019 0.00000 4 2PY 0.00000 0.00000 -0.31019 0.00000 0.00000 5 2PZ 0.22574 -0.31019 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 -0.90222 0.00000 8 3PY 0.00000 0.00000 -0.90222 0.00000 0.00000 9 3PZ 0.39894 -0.90222 0.00000 0.00000 0.00000 10 4XX 0.00000 0.00000 0.00000 0.00000 0.04355 11 4YY 0.00000 0.00000 0.00000 0.00000 -0.03388 12 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00967 13 4XY -0.03169 0.01644 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.01644 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.01644 0.00000 16 2 C 1S 0.03511 -0.07440 -0.07440 -0.07440 0.00000 17 2S -0.06645 0.10047 0.10047 0.10047 0.00000 18 2PX 0.01302 -0.06467 -0.06467 0.08281 0.13107 19 2PY 0.01302 -0.06467 0.08281 -0.06467 -0.10198 20 2PZ 0.22630 0.08281 -0.06467 -0.06467 -0.02910 21 3S -0.33812 1.24133 1.24133 1.24133 0.00000 22 3PX 0.00003 -0.24124 -0.24124 0.14803 0.48385 23 3PY 0.00003 -0.24124 0.14803 -0.24124 -0.37645 24 3PZ 0.56407 0.14803 -0.24124 -0.24124 -0.10740 25 4XX 0.00601 -0.01085 -0.01085 0.00695 -0.00614 26 4YY 0.00601 -0.01085 0.00695 -0.01085 0.00478 27 4ZZ -0.00301 0.00695 -0.01085 -0.01085 0.00136 28 4XY 0.01308 -0.00688 -0.00220 -0.00220 -0.00524 29 4XZ -0.00095 -0.00220 -0.00688 -0.00220 -0.01835 30 4YZ -0.00095 -0.00220 -0.00220 -0.00688 0.02359 31 3 H 1S 0.04564 -0.03707 0.00104 0.00104 -0.02469 32 2S 0.66413 -0.11250 -0.60434 -0.60434 -0.18010 33 3PX 0.00389 -0.00434 -0.00400 0.00047 0.00338 34 3PY 0.00389 -0.00434 0.00047 -0.00400 -0.00538 35 3PZ 0.00034 -0.00703 0.00335 0.00335 -0.00040 36 4 H 1S -0.03091 0.00104 0.00104 -0.03707 0.11121 37 2S -0.30169 -0.60434 -0.60434 -0.11250 0.81134 38 3PX 0.00400 0.00335 0.00335 -0.00703 0.00179 39 3PY -0.00072 -0.00400 0.00047 -0.00434 0.00314 40 3PZ 0.00446 0.00047 -0.00400 -0.00434 0.00588 41 5 H 1S -0.03091 0.00104 -0.03707 0.00104 -0.08652 42 2S -0.30169 -0.60434 -0.11250 -0.60434 -0.63124 43 3PX -0.00072 -0.00400 -0.00434 0.00047 -0.00049 44 3PY 0.00400 0.00335 -0.00703 0.00335 -0.00139 45 3PZ 0.00446 0.00047 -0.00434 -0.00400 -0.00652 46 6 C 1S 0.03511 -0.07440 0.07440 0.07440 0.00000 47 2S -0.06645 0.10047 -0.10047 -0.10047 0.00000 48 2PX -0.01302 0.06467 -0.06467 0.08281 -0.13107 49 2PY -0.01302 0.06467 0.08281 -0.06467 0.10198 50 2PZ 0.22630 0.08281 0.06467 0.06467 -0.02910 51 3S -0.33812 1.24133 -1.24133 -1.24133 0.00000 52 3PX -0.00003 0.24124 -0.24124 0.14803 -0.48385 53 3PY -0.00003 0.24124 0.14803 -0.24124 0.37645 54 3PZ 0.56407 0.14803 0.24124 0.24124 -0.10740 55 4XX 0.00601 -0.01085 0.01085 -0.00695 -0.00614 56 4YY 0.00601 -0.01085 -0.00695 0.01085 0.00478 57 4ZZ -0.00301 0.00695 0.01085 0.01085 0.00136 58 4XY 0.01308 -0.00688 0.00220 0.00220 -0.00524 59 4XZ 0.00095 0.00220 -0.00688 -0.00220 0.01835 60 4YZ 0.00095 0.00220 -0.00220 -0.00688 -0.02359 61 7 H 1S -0.03091 0.00104 0.03707 -0.00104 -0.08652 62 2S -0.30169 -0.60434 0.11250 0.60434 -0.63124 63 3PX 0.00072 0.00400 -0.00434 0.00047 0.00049 64 3PY -0.00400 -0.00335 -0.00703 0.00335 0.00139 65 3PZ 0.00446 0.00047 0.00434 0.00400 -0.00652 66 8 H 1S 0.04564 -0.03707 -0.00104 -0.00104 -0.02469 67 2S 0.66413 -0.11250 0.60434 0.60434 -0.18010 68 3PX -0.00389 0.00434 -0.00400 0.00047 -0.00338 69 3PY -0.00389 0.00434 0.00047 -0.00400 0.00538 70 3PZ 0.00034 -0.00703 -0.00335 -0.00335 -0.00040 71 9 H 1S -0.03091 0.00104 -0.00104 0.03707 0.11121 72 2S -0.30169 -0.60434 0.60434 0.11250 0.81134 73 3PX -0.00400 -0.00335 0.00335 -0.00703 -0.00179 74 3PY 0.00072 0.00400 0.00047 -0.00434 -0.00314 75 3PZ 0.00446 0.00047 0.00400 0.00434 0.00588 76 10 C 1S -0.03511 0.07440 -0.07440 0.07440 0.00000 77 2S 0.06645 -0.10047 0.10047 -0.10047 0.00000 78 2PX 0.01302 -0.06467 0.06467 0.08281 -0.13107 79 2PY -0.01302 0.06467 0.08281 0.06467 -0.10198 80 2PZ 0.22630 0.08281 0.06467 -0.06467 0.02910 81 3S 0.33812 -1.24133 1.24133 -1.24133 0.00000 82 3PX 0.00003 -0.24124 0.24124 0.14803 -0.48385 83 3PY -0.00003 0.24124 0.14803 0.24124 -0.37645 84 3PZ 0.56407 0.14803 0.24124 -0.24124 0.10740 85 4XX -0.00601 0.01085 -0.01085 -0.00695 -0.00614 86 4YY -0.00601 0.01085 0.00695 0.01085 0.00478 87 4ZZ 0.00301 -0.00695 -0.01085 0.01085 0.00136 88 4XY 0.01308 -0.00688 0.00220 -0.00220 0.00524 89 4XZ 0.00095 0.00220 -0.00688 0.00220 -0.01835 90 4YZ -0.00095 -0.00220 0.00220 -0.00688 -0.02359 91 11 H 1S 0.03091 -0.00104 0.00104 0.03707 0.11121 92 2S 0.30169 0.60434 -0.60434 0.11250 0.81134 93 3PX 0.00400 0.00335 -0.00335 -0.00703 -0.00179 94 3PY 0.00072 0.00400 0.00047 0.00434 0.00314 95 3PZ 0.00446 0.00047 0.00400 -0.00434 -0.00588 96 12 H 1S 0.03091 -0.00104 -0.03707 -0.00104 -0.08652 97 2S 0.30169 0.60434 -0.11250 0.60434 -0.63124 98 3PX -0.00072 -0.00400 0.00434 0.00047 0.00049 99 3PY -0.00400 -0.00335 -0.00703 -0.00335 -0.00139 100 3PZ 0.00446 0.00047 0.00434 -0.00400 0.00652 101 13 H 1S -0.04564 0.03707 0.00104 -0.00104 -0.02469 102 2S -0.66413 0.11250 -0.60434 0.60434 -0.18010 103 3PX 0.00389 -0.00434 0.00400 0.00047 -0.00338 104 3PY -0.00389 0.00434 0.00047 0.00400 -0.00538 105 3PZ 0.00034 -0.00703 -0.00335 0.00335 0.00040 106 14 C 1S -0.03511 0.07440 0.07440 -0.07440 0.00000 107 2S 0.06645 -0.10047 -0.10047 0.10047 0.00000 108 2PX -0.01302 0.06467 0.06467 0.08281 0.13107 109 2PY 0.01302 -0.06467 0.08281 0.06467 0.10198 110 2PZ 0.22630 0.08281 -0.06467 0.06467 0.02910 111 3S 0.33812 -1.24133 -1.24133 1.24133 0.00000 112 3PX -0.00003 0.24124 0.24124 0.14803 0.48385 113 3PY 0.00003 -0.24124 0.14803 0.24124 0.37645 114 3PZ 0.56407 0.14803 -0.24124 0.24124 0.10740 115 4XX -0.00601 0.01085 0.01085 0.00695 -0.00614 116 4YY -0.00601 0.01085 -0.00695 -0.01085 0.00478 117 4ZZ 0.00301 -0.00695 0.01085 -0.01085 0.00136 118 4XY 0.01308 -0.00688 -0.00220 0.00220 0.00524 119 4XZ -0.00095 -0.00220 -0.00688 0.00220 0.01835 120 4YZ 0.00095 0.00220 0.00220 -0.00688 0.02359 121 15 H 1S -0.04564 0.03707 -0.00104 0.00104 -0.02469 122 2S -0.66413 0.11250 0.60434 -0.60434 -0.18010 123 3PX -0.00389 0.00434 0.00400 0.00047 0.00338 124 3PY 0.00389 -0.00434 0.00047 0.00400 0.00538 125 3PZ 0.00034 -0.00703 0.00335 -0.00335 0.00040 126 16 H 1S 0.03091 -0.00104 -0.00104 -0.03707 0.11121 127 2S 0.30169 0.60434 0.60434 -0.11250 0.81134 128 3PX -0.00400 -0.00335 -0.00335 -0.00703 0.00179 129 3PY -0.00072 -0.00400 0.00047 0.00434 -0.00314 130 3PZ 0.00446 0.00047 -0.00400 0.00434 -0.00588 131 17 H 1S 0.03091 -0.00104 0.03707 0.00104 -0.08652 132 2S 0.30169 0.60434 0.11250 -0.60434 -0.63124 133 3PX 0.00072 0.00400 0.00434 0.00047 -0.00049 134 3PY 0.00400 0.00335 -0.00703 -0.00335 0.00139 135 3PZ 0.00446 0.00047 -0.00434 0.00400 0.00652 31 32 33 34 35 (E)--V (T2)--V (T2)--V (T2)--V (T1)--V Eigenvalues -- -0.01161 -0.00431 -0.00431 -0.00431 0.03886 1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.29548 0.00000 4 2PY 0.00000 0.00000 0.29548 0.00000 0.00000 5 2PZ 0.00000 0.29548 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.93085 0.00000 8 3PY 0.00000 0.00000 0.93085 0.00000 0.00000 9 3PZ 0.00000 0.93085 0.00000 0.00000 0.00000 10 4XX -0.01398 0.00000 0.00000 0.00000 0.00000 11 4YY -0.03072 0.00000 0.00000 0.00000 0.00000 12 4ZZ 0.04470 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 -0.00860 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.00860 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.00860 0.00000 16 2 C 1S 0.00000 -0.02422 -0.02422 -0.02422 0.00000 17 2S 0.00000 0.05135 0.05135 0.05135 0.00000 18 2PX -0.04208 0.12746 0.12746 0.08598 0.17776 19 2PY -0.09247 0.12746 0.08598 0.12746 -0.17776 20 2PZ 0.13455 0.08598 0.12746 0.12746 0.00000 21 3S 0.00000 0.35279 0.35279 0.35279 0.00000 22 3PX -0.15533 0.51370 0.51370 0.03988 0.51877 23 3PY -0.34136 0.51370 0.03988 0.51370 -0.51877 24 3PZ 0.49669 0.03988 0.51370 0.51370 0.00000 25 4XX 0.00197 0.00013 0.00013 -0.01426 0.00110 26 4YY 0.00433 0.00013 -0.01426 0.00013 -0.00110 27 4ZZ -0.00630 -0.01426 0.00013 0.00013 0.00000 28 4XY 0.02422 -0.00142 0.01138 0.01138 0.00000 29 4XZ -0.01664 0.01138 -0.00142 0.01138 -0.00672 30 4YZ -0.00757 0.01138 0.01138 -0.00142 0.00672 31 3 H 1S 0.11416 -0.07205 -0.00580 -0.00580 0.00000 32 2S 0.83287 -0.77742 -0.21453 -0.21453 0.00000 33 3PX 0.00557 0.00156 0.00533 -0.00505 0.00636 34 3PY 0.00368 0.00156 -0.00505 0.00533 -0.00636 35 3PZ 0.00183 0.00778 0.00615 0.00615 0.00000 36 4 H 1S -0.03570 -0.00580 -0.00580 -0.07205 0.05278 37 2S -0.26047 -0.21453 -0.21453 -0.77742 0.83738 38 3PX -0.00057 0.00615 0.00615 0.00778 -0.00086 39 3PY -0.00571 0.00533 -0.00505 0.00156 0.00260 40 3PZ 0.00282 -0.00505 0.00533 0.00156 0.00400 41 5 H 1S -0.07846 -0.00580 -0.07205 -0.00580 -0.05278 42 2S -0.57240 -0.21453 -0.77742 -0.21453 -0.83738 43 3PX -0.00650 0.00533 0.00156 -0.00505 -0.00260 44 3PY -0.00126 0.00615 0.00778 0.00615 0.00086 45 3PZ 0.00014 -0.00505 0.00156 0.00533 -0.00400 46 6 C 1S 0.00000 -0.02422 0.02422 0.02422 0.00000 47 2S 0.00000 0.05135 -0.05135 -0.05135 0.00000 48 2PX 0.04208 -0.12746 0.12746 0.08598 -0.17776 49 2PY 0.09247 -0.12746 0.08598 0.12746 0.17776 50 2PZ 0.13455 0.08598 -0.12746 -0.12746 0.00000 51 3S 0.00000 0.35279 -0.35279 -0.35279 0.00000 52 3PX 0.15533 -0.51370 0.51370 0.03988 -0.51877 53 3PY 0.34136 -0.51370 0.03988 0.51370 0.51877 54 3PZ 0.49669 0.03988 -0.51370 -0.51370 0.00000 55 4XX 0.00197 0.00013 -0.00013 0.01426 0.00110 56 4YY 0.00433 0.00013 0.01426 -0.00013 -0.00110 57 4ZZ -0.00630 -0.01426 -0.00013 -0.00013 0.00000 58 4XY 0.02422 -0.00142 -0.01138 -0.01138 0.00000 59 4XZ 0.01664 -0.01138 -0.00142 0.01138 0.00672 60 4YZ 0.00757 -0.01138 0.01138 -0.00142 -0.00672 61 7 H 1S -0.07846 -0.00580 0.07205 0.00580 -0.05278 62 2S -0.57240 -0.21453 0.77742 0.21453 -0.83738 63 3PX 0.00650 -0.00533 0.00156 -0.00505 0.00260 64 3PY 0.00126 -0.00615 0.00778 0.00615 -0.00086 65 3PZ 0.00014 -0.00505 -0.00156 -0.00533 -0.00400 66 8 H 1S 0.11416 -0.07205 0.00580 0.00580 0.00000 67 2S 0.83287 -0.77742 0.21453 0.21453 0.00000 68 3PX -0.00557 -0.00156 0.00533 -0.00505 -0.00636 69 3PY -0.00368 -0.00156 -0.00505 0.00533 0.00636 70 3PZ 0.00183 0.00778 -0.00615 -0.00615 0.00000 71 9 H 1S -0.03570 -0.00580 0.00580 0.07205 0.05278 72 2S -0.26047 -0.21453 0.21453 0.77742 0.83738 73 3PX 0.00057 -0.00615 0.00615 0.00778 0.00086 74 3PY 0.00571 -0.00533 -0.00505 0.00156 -0.00260 75 3PZ 0.00282 -0.00505 -0.00533 -0.00156 0.00400 76 10 C 1S 0.00000 0.02422 -0.02422 0.02422 0.00000 77 2S 0.00000 -0.05135 0.05135 -0.05135 0.00000 78 2PX 0.04208 0.12746 -0.12746 0.08598 0.17776 79 2PY -0.09247 -0.12746 0.08598 -0.12746 0.17776 80 2PZ -0.13455 0.08598 -0.12746 0.12746 0.00000 81 3S 0.00000 -0.35279 0.35279 -0.35279 0.00000 82 3PX 0.15533 0.51370 -0.51370 0.03988 0.51877 83 3PY -0.34136 -0.51370 0.03988 -0.51370 0.51877 84 3PZ -0.49669 0.03988 -0.51370 0.51370 0.00000 85 4XX 0.00197 -0.00013 0.00013 0.01426 -0.00110 86 4YY 0.00433 -0.00013 -0.01426 -0.00013 0.00110 87 4ZZ -0.00630 0.01426 0.00013 -0.00013 0.00000 88 4XY -0.02422 -0.00142 -0.01138 0.01138 0.00000 89 4XZ -0.01664 -0.01138 -0.00142 -0.01138 0.00672 90 4YZ 0.00757 0.01138 -0.01138 -0.00142 0.00672 91 11 H 1S -0.03570 0.00580 -0.00580 0.07205 -0.05278 92 2S -0.26047 0.21453 -0.21453 0.77742 -0.83738 93 3PX 0.00057 0.00615 -0.00615 0.00778 -0.00086 94 3PY -0.00571 -0.00533 -0.00505 -0.00156 -0.00260 95 3PZ -0.00282 -0.00505 -0.00533 0.00156 0.00400 96 12 H 1S -0.07846 0.00580 -0.07205 0.00580 0.05278 97 2S -0.57240 0.21453 -0.77742 0.21453 0.83738 98 3PX 0.00650 0.00533 -0.00156 -0.00505 -0.00260 99 3PY -0.00126 -0.00615 0.00778 -0.00615 -0.00086 100 3PZ -0.00014 -0.00505 -0.00156 0.00533 -0.00400 101 13 H 1S 0.11416 0.07205 -0.00580 0.00580 0.00000 102 2S 0.83287 0.77742 -0.21453 0.21453 0.00000 103 3PX -0.00557 0.00156 -0.00533 -0.00505 0.00636 104 3PY 0.00368 -0.00156 -0.00505 -0.00533 0.00636 105 3PZ -0.00183 0.00778 -0.00615 0.00615 0.00000 106 14 C 1S 0.00000 0.02422 0.02422 -0.02422 0.00000 107 2S 0.00000 -0.05135 -0.05135 0.05135 0.00000 108 2PX -0.04208 -0.12746 -0.12746 0.08598 -0.17776 109 2PY 0.09247 0.12746 0.08598 -0.12746 -0.17776 110 2PZ -0.13455 0.08598 0.12746 -0.12746 0.00000 111 3S 0.00000 -0.35279 -0.35279 0.35279 0.00000 112 3PX -0.15533 -0.51370 -0.51370 0.03988 -0.51877 113 3PY 0.34136 0.51370 0.03988 -0.51370 -0.51877 114 3PZ -0.49669 0.03988 0.51370 -0.51370 0.00000 115 4XX 0.00197 -0.00013 -0.00013 -0.01426 -0.00110 116 4YY 0.00433 -0.00013 0.01426 0.00013 0.00110 117 4ZZ -0.00630 0.01426 -0.00013 0.00013 0.00000 118 4XY -0.02422 -0.00142 0.01138 -0.01138 0.00000 119 4XZ 0.01664 0.01138 -0.00142 -0.01138 -0.00672 120 4YZ -0.00757 -0.01138 -0.01138 -0.00142 -0.00672 121 15 H 1S 0.11416 0.07205 0.00580 -0.00580 0.00000 122 2S 0.83287 0.77742 0.21453 -0.21453 0.00000 123 3PX 0.00557 -0.00156 -0.00533 -0.00505 -0.00636 124 3PY -0.00368 0.00156 -0.00505 -0.00533 -0.00636 125 3PZ -0.00183 0.00778 0.00615 -0.00615 0.00000 126 16 H 1S -0.03570 0.00580 0.00580 -0.07205 -0.05278 127 2S -0.26047 0.21453 0.21453 -0.77742 -0.83738 128 3PX -0.00057 -0.00615 -0.00615 0.00778 0.00086 129 3PY 0.00571 0.00533 -0.00505 -0.00156 0.00260 130 3PZ -0.00282 -0.00505 0.00533 -0.00156 0.00400 131 17 H 1S -0.07846 0.00580 0.07205 -0.00580 0.05278 132 2S -0.57240 0.21453 0.77742 -0.21453 0.83738 133 3PX -0.00650 -0.00533 -0.00156 -0.00505 0.00260 134 3PY 0.00126 0.00615 0.00778 -0.00615 0.00086 135 3PZ -0.00014 -0.00505 0.00156 -0.00533 -0.00400 36 37 38 39 40 (T1)--V (T1)--V (T2)--V (T2)--V (T2)--V Eigenvalues -- 0.03886 0.03886 0.29160 0.29160 0.29160 1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 -0.17087 4 2PY 0.00000 0.00000 0.00000 -0.17087 0.00000 5 2PZ 0.00000 0.00000 -0.17087 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.83737 8 3PY 0.00000 0.00000 0.00000 0.83737 0.00000 9 3PZ 0.00000 0.00000 0.83737 0.00000 0.00000 10 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 11 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.12496 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.12496 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.12496 16 2 C 1S 0.00000 0.00000 0.00229 0.00229 0.00229 17 2S 0.00000 0.00000 0.15442 0.15442 0.15442 18 2PX -0.17776 0.00000 -0.28449 -0.28449 -0.04927 19 2PY 0.00000 -0.17776 -0.28449 -0.04927 -0.28449 20 2PZ 0.17776 0.17776 -0.04927 -0.28449 -0.28449 21 3S 0.00000 0.00000 -0.60073 -0.60073 -0.60073 22 3PX -0.51877 0.00000 0.51483 0.51483 0.11429 23 3PY 0.00000 -0.51877 0.51483 0.11429 0.51483 24 3PZ 0.51877 0.51877 0.11429 0.51483 0.51483 25 4XX -0.00110 0.00000 -0.00664 -0.00664 0.02937 26 4YY 0.00000 -0.00110 -0.00664 0.02937 -0.00664 27 4ZZ 0.00110 0.00110 0.02937 -0.00664 -0.00664 28 4XY 0.00672 0.00672 -0.04252 0.01826 0.01826 29 4XZ 0.00000 -0.00672 0.01826 -0.04252 0.01826 30 4YZ -0.00672 0.00000 0.01826 0.01826 -0.04252 31 3 H 1S 0.05278 0.05278 -0.20766 0.06768 0.06768 32 2S 0.83738 0.83738 0.08702 0.05442 0.05442 33 3PX 0.00260 0.00400 -0.00070 0.00787 -0.00412 34 3PY 0.00400 0.00260 -0.00070 -0.00412 0.00787 35 3PZ -0.00086 -0.00086 -0.01601 0.00134 0.00134 36 4 H 1S -0.05278 0.00000 0.06768 0.06768 -0.20766 37 2S -0.83738 0.00000 0.05442 0.05442 0.08702 38 3PX 0.00086 0.00000 0.00134 0.00134 -0.01601 39 3PY -0.00400 -0.00636 0.00787 -0.00412 -0.00070 40 3PZ -0.00260 0.00636 -0.00412 0.00787 -0.00070 41 5 H 1S 0.00000 -0.05278 0.06768 -0.20766 0.06768 42 2S 0.00000 -0.83738 0.05442 0.08702 0.05442 43 3PX -0.00636 -0.00400 0.00787 -0.00070 -0.00412 44 3PY 0.00000 0.00086 0.00134 -0.01601 0.00134 45 3PZ 0.00636 -0.00260 -0.00412 -0.00070 0.00787 46 6 C 1S 0.00000 0.00000 0.00229 -0.00229 -0.00229 47 2S 0.00000 0.00000 0.15442 -0.15442 -0.15442 48 2PX -0.17776 0.00000 0.28449 -0.28449 -0.04927 49 2PY 0.00000 -0.17776 0.28449 -0.04927 -0.28449 50 2PZ -0.17776 -0.17776 -0.04927 0.28449 0.28449 51 3S 0.00000 0.00000 -0.60073 0.60073 0.60073 52 3PX -0.51877 0.00000 -0.51483 0.51483 0.11429 53 3PY 0.00000 -0.51877 -0.51483 0.11429 0.51483 54 3PZ -0.51877 -0.51877 0.11429 -0.51483 -0.51483 55 4XX 0.00110 0.00000 -0.00664 0.00664 -0.02937 56 4YY 0.00000 0.00110 -0.00664 -0.02937 0.00664 57 4ZZ -0.00110 -0.00110 0.02937 0.00664 0.00664 58 4XY -0.00672 -0.00672 -0.04252 -0.01826 -0.01826 59 4XZ 0.00000 -0.00672 -0.01826 -0.04252 0.01826 60 4YZ -0.00672 0.00000 -0.01826 0.01826 -0.04252 61 7 H 1S 0.00000 0.05278 0.06768 0.20766 -0.06768 62 2S 0.00000 0.83738 0.05442 -0.08702 -0.05442 63 3PX -0.00636 -0.00400 -0.00787 -0.00070 -0.00412 64 3PY 0.00000 0.00086 -0.00134 -0.01601 0.00134 65 3PZ -0.00636 0.00260 -0.00412 0.00070 -0.00787 66 8 H 1S -0.05278 -0.05278 -0.20766 -0.06768 -0.06768 67 2S -0.83738 -0.83738 0.08702 -0.05442 -0.05442 68 3PX 0.00260 0.00400 0.00070 0.00787 -0.00412 69 3PY 0.00400 0.00260 0.00070 -0.00412 0.00787 70 3PZ 0.00086 0.00086 -0.01601 -0.00134 -0.00134 71 9 H 1S 0.05278 0.00000 0.06768 -0.06768 0.20766 72 2S 0.83738 0.00000 0.05442 -0.05442 -0.08702 73 3PX 0.00086 0.00000 -0.00134 0.00134 -0.01601 74 3PY -0.00400 -0.00636 -0.00787 -0.00412 -0.00070 75 3PZ 0.00260 -0.00636 -0.00412 -0.00787 0.00070 76 10 C 1S 0.00000 0.00000 -0.00229 0.00229 -0.00229 77 2S 0.00000 0.00000 -0.15442 0.15442 -0.15442 78 2PX 0.17776 0.00000 -0.28449 0.28449 -0.04927 79 2PY 0.00000 0.17776 0.28449 -0.04927 0.28449 80 2PZ -0.17776 0.17776 -0.04927 0.28449 -0.28449 81 3S 0.00000 0.00000 0.60073 -0.60073 0.60073 82 3PX 0.51877 0.00000 0.51483 -0.51483 0.11429 83 3PY 0.00000 0.51877 -0.51483 0.11429 -0.51483 84 3PZ -0.51877 0.51877 0.11429 -0.51483 0.51483 85 4XX -0.00110 0.00000 0.00664 -0.00664 -0.02937 86 4YY 0.00000 0.00110 0.00664 0.02937 0.00664 87 4ZZ 0.00110 -0.00110 -0.02937 -0.00664 0.00664 88 4XY -0.00672 0.00672 -0.04252 -0.01826 0.01826 89 4XZ 0.00000 0.00672 -0.01826 -0.04252 -0.01826 90 4YZ 0.00672 0.00000 0.01826 -0.01826 -0.04252 91 11 H 1S -0.05278 0.00000 -0.06768 0.06768 0.20766 92 2S -0.83738 0.00000 -0.05442 0.05442 -0.08702 93 3PX -0.00086 0.00000 0.00134 -0.00134 -0.01601 94 3PY -0.00400 0.00636 -0.00787 -0.00412 0.00070 95 3PZ 0.00260 0.00636 -0.00412 -0.00787 -0.00070 96 12 H 1S 0.00000 0.05278 -0.06768 -0.20766 -0.06768 97 2S 0.00000 0.83738 -0.05442 0.08702 -0.05442 98 3PX 0.00636 -0.00400 0.00787 0.00070 -0.00412 99 3PY 0.00000 -0.00086 -0.00134 -0.01601 -0.00134 100 3PZ -0.00636 -0.00260 -0.00412 0.00070 0.00787 101 13 H 1S 0.05278 -0.05278 0.20766 0.06768 -0.06768 102 2S 0.83738 -0.83738 -0.08702 0.05442 -0.05442 103 3PX -0.00260 0.00400 -0.00070 -0.00787 -0.00412 104 3PY 0.00400 -0.00260 0.00070 -0.00412 -0.00787 105 3PZ 0.00086 -0.00086 -0.01601 -0.00134 0.00134 106 14 C 1S 0.00000 0.00000 -0.00229 -0.00229 0.00229 107 2S 0.00000 0.00000 -0.15442 -0.15442 0.15442 108 2PX 0.17776 0.00000 0.28449 0.28449 -0.04927 109 2PY 0.00000 0.17776 -0.28449 -0.04927 0.28449 110 2PZ 0.17776 -0.17776 -0.04927 -0.28449 0.28449 111 3S 0.00000 0.00000 0.60073 0.60073 -0.60073 112 3PX 0.51877 0.00000 -0.51483 -0.51483 0.11429 113 3PY 0.00000 0.51877 0.51483 0.11429 -0.51483 114 3PZ 0.51877 -0.51877 0.11429 0.51483 -0.51483 115 4XX 0.00110 0.00000 0.00664 0.00664 0.02937 116 4YY 0.00000 -0.00110 0.00664 -0.02937 -0.00664 117 4ZZ -0.00110 0.00110 -0.02937 0.00664 -0.00664 118 4XY 0.00672 -0.00672 -0.04252 0.01826 -0.01826 119 4XZ 0.00000 0.00672 0.01826 -0.04252 -0.01826 120 4YZ 0.00672 0.00000 -0.01826 -0.01826 -0.04252 121 15 H 1S -0.05278 0.05278 0.20766 -0.06768 0.06768 122 2S -0.83738 0.83738 -0.08702 -0.05442 0.05442 123 3PX -0.00260 0.00400 0.00070 -0.00787 -0.00412 124 3PY 0.00400 -0.00260 -0.00070 -0.00412 -0.00787 125 3PZ -0.00086 0.00086 -0.01601 0.00134 -0.00134 126 16 H 1S 0.05278 0.00000 -0.06768 -0.06768 -0.20766 127 2S 0.83738 0.00000 -0.05442 -0.05442 0.08702 128 3PX -0.00086 0.00000 -0.00134 -0.00134 -0.01601 129 3PY -0.00400 0.00636 0.00787 -0.00412 0.00070 130 3PZ -0.00260 -0.00636 -0.00412 0.00787 0.00070 131 17 H 1S 0.00000 -0.05278 -0.06768 0.20766 0.06768 132 2S 0.00000 -0.83738 -0.05442 -0.08702 0.05442 133 3PX 0.00636 -0.00400 -0.00787 0.00070 -0.00412 134 3PY 0.00000 -0.00086 0.00134 -0.01601 -0.00134 135 3PZ 0.00636 0.00260 -0.00412 -0.00070 -0.00787 41 42 43 44 45 (E)--V (E)--V (A1)--V (T2)--V (T2)--V Eigenvalues -- 0.29674 0.29674 0.37121 0.44837 0.44837 1 1 N 1S 0.00000 0.00000 0.03673 0.00000 0.00000 2 2S 0.00000 0.00000 -0.56917 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 -0.03158 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.03158 6 3S 0.00000 0.00000 2.11935 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 -0.51133 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.51133 10 4XX 0.00270 -0.00119 -0.04315 0.00000 0.00000 11 4YY -0.00032 0.00293 -0.04315 0.00000 0.00000 12 4ZZ -0.00238 -0.00174 -0.04315 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.09443 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.09443 0.00000 16 2 C 1S 0.00000 0.00000 -0.02622 -0.01496 -0.01496 17 2S 0.00000 0.00000 0.15344 0.02055 0.02055 18 2PX -0.27996 0.12308 -0.28641 -0.39660 0.00830 19 2PY 0.03339 -0.30399 -0.28641 0.00830 0.00830 20 2PZ 0.24657 0.18091 -0.28641 0.00830 -0.39660 21 3S 0.00000 0.00000 -0.27211 0.43424 0.43424 22 3PX 0.38664 -0.16998 0.42120 1.09820 -0.02917 23 3PY -0.04611 0.41983 0.42120 -0.02917 -0.02917 24 3PZ -0.34053 -0.24985 0.42120 -0.02917 1.09820 25 4XX 0.01499 -0.00659 -0.00836 0.03263 -0.01663 26 4YY -0.00179 0.01627 -0.00836 -0.01663 -0.01663 27 4ZZ -0.01320 -0.00968 -0.00836 -0.01663 0.03263 28 4XY -0.03494 -0.02564 -0.01161 0.01887 0.02625 29 4XZ -0.00473 0.04308 -0.01161 0.01887 0.01887 30 4YZ 0.03967 -0.01744 -0.01161 0.02625 0.01887 31 3 H 1S -0.18299 -0.13426 -0.06146 -0.19984 -0.07880 32 2S 0.07086 0.05199 0.01080 -0.40177 0.22763 33 3PX 0.01798 -0.00604 -0.00017 0.01761 -0.01990 34 3PY -0.00036 0.01896 -0.00017 -0.00276 -0.01990 35 3PZ -0.00555 -0.00408 -0.00193 0.00212 0.01584 36 4 H 1S 0.20777 -0.09134 -0.06146 -0.07880 -0.19984 37 2S -0.08045 0.03537 0.01080 0.22763 -0.40177 38 3PX 0.00631 -0.00277 -0.00193 0.01584 0.00212 39 3PY -0.00376 0.01859 -0.00017 -0.01990 -0.00276 40 3PZ -0.01624 -0.00980 -0.00017 -0.01990 0.01761 41 5 H 1S -0.02478 0.22560 -0.06146 -0.19984 -0.19984 42 2S 0.00959 -0.08736 0.01080 -0.40177 -0.40177 43 3PX 0.01660 -0.00916 -0.00017 0.01761 -0.00276 44 3PY -0.00075 0.00685 -0.00193 0.00212 0.00212 45 3PZ -0.01422 -0.01255 -0.00017 -0.00276 0.01761 46 6 C 1S 0.00000 0.00000 -0.02622 0.01496 -0.01496 47 2S 0.00000 0.00000 0.15344 -0.02055 0.02055 48 2PX 0.27996 -0.12308 0.28641 -0.39660 -0.00830 49 2PY -0.03339 0.30399 0.28641 0.00830 -0.00830 50 2PZ 0.24657 0.18091 -0.28641 -0.00830 -0.39660 51 3S 0.00000 0.00000 -0.27211 -0.43424 0.43424 52 3PX -0.38664 0.16998 -0.42120 1.09820 0.02917 53 3PY 0.04611 -0.41983 -0.42120 -0.02917 0.02917 54 3PZ -0.34053 -0.24985 0.42120 0.02917 1.09820 55 4XX 0.01499 -0.00659 -0.00836 -0.03263 -0.01663 56 4YY -0.00179 0.01627 -0.00836 0.01663 -0.01663 57 4ZZ -0.01320 -0.00968 -0.00836 0.01663 0.03263 58 4XY -0.03494 -0.02564 -0.01161 -0.01887 0.02625 59 4XZ 0.00473 -0.04308 0.01161 0.01887 -0.01887 60 4YZ -0.03967 0.01744 0.01161 0.02625 -0.01887 61 7 H 1S -0.02478 0.22560 -0.06146 0.19984 -0.19984 62 2S 0.00959 -0.08736 0.01080 0.40177 -0.40177 63 3PX -0.01660 0.00916 0.00017 0.01761 0.00276 64 3PY 0.00075 -0.00685 0.00193 0.00212 -0.00212 65 3PZ -0.01422 -0.01255 -0.00017 0.00276 0.01761 66 8 H 1S -0.18299 -0.13426 -0.06146 0.19984 -0.07880 67 2S 0.07086 0.05199 0.01080 0.40177 0.22763 68 3PX -0.01798 0.00604 0.00017 0.01761 0.01990 69 3PY 0.00036 -0.01896 0.00017 -0.00276 0.01990 70 3PZ -0.00555 -0.00408 -0.00193 -0.00212 0.01584 71 9 H 1S 0.20777 -0.09134 -0.06146 0.07880 -0.19984 72 2S -0.08045 0.03537 0.01080 -0.22763 -0.40177 73 3PX -0.00631 0.00277 0.00193 0.01584 -0.00212 74 3PY 0.00376 -0.01859 0.00017 -0.01990 0.00276 75 3PZ -0.01624 -0.00980 -0.00017 0.01990 0.01761 76 10 C 1S 0.00000 0.00000 -0.02622 0.01496 0.01496 77 2S 0.00000 0.00000 0.15344 -0.02055 -0.02055 78 2PX 0.27996 -0.12308 0.28641 -0.39660 0.00830 79 2PY 0.03339 -0.30399 -0.28641 -0.00830 -0.00830 80 2PZ -0.24657 -0.18091 0.28641 0.00830 -0.39660 81 3S 0.00000 0.00000 -0.27211 -0.43424 -0.43424 82 3PX -0.38664 0.16998 -0.42120 1.09820 -0.02917 83 3PY -0.04611 0.41983 0.42120 0.02917 0.02917 84 3PZ 0.34053 0.24985 -0.42120 -0.02917 1.09820 85 4XX 0.01499 -0.00659 -0.00836 -0.03263 0.01663 86 4YY -0.00179 0.01627 -0.00836 0.01663 0.01663 87 4ZZ -0.01320 -0.00968 -0.00836 0.01663 -0.03263 88 4XY 0.03494 0.02564 0.01161 0.01887 0.02625 89 4XZ -0.00473 0.04308 -0.01161 -0.01887 -0.01887 90 4YZ -0.03967 0.01744 0.01161 0.02625 0.01887 91 11 H 1S 0.20777 -0.09134 -0.06146 0.07880 0.19984 92 2S -0.08045 0.03537 0.01080 -0.22763 0.40177 93 3PX -0.00631 0.00277 0.00193 0.01584 0.00212 94 3PY -0.00376 0.01859 -0.00017 0.01990 0.00276 95 3PZ 0.01624 0.00980 0.00017 -0.01990 0.01761 96 12 H 1S -0.02478 0.22560 -0.06146 0.19984 0.19984 97 2S 0.00959 -0.08736 0.01080 0.40177 0.40177 98 3PX -0.01660 0.00916 0.00017 0.01761 -0.00276 99 3PY -0.00075 0.00685 -0.00193 -0.00212 -0.00212 100 3PZ 0.01422 0.01255 0.00017 -0.00276 0.01761 101 13 H 1S -0.18299 -0.13426 -0.06146 0.19984 0.07880 102 2S 0.07086 0.05199 0.01080 0.40177 -0.22763 103 3PX -0.01798 0.00604 0.00017 0.01761 -0.01990 104 3PY -0.00036 0.01896 -0.00017 0.00276 0.01990 105 3PZ 0.00555 0.00408 0.00193 0.00212 0.01584 106 14 C 1S 0.00000 0.00000 -0.02622 -0.01496 0.01496 107 2S 0.00000 0.00000 0.15344 0.02055 -0.02055 108 2PX -0.27996 0.12308 -0.28641 -0.39660 -0.00830 109 2PY -0.03339 0.30399 0.28641 -0.00830 0.00830 110 2PZ -0.24657 -0.18091 0.28641 -0.00830 -0.39660 111 3S 0.00000 0.00000 -0.27211 0.43424 -0.43424 112 3PX 0.38664 -0.16998 0.42120 1.09820 0.02917 113 3PY 0.04611 -0.41983 -0.42120 0.02917 -0.02917 114 3PZ 0.34053 0.24985 -0.42120 0.02917 1.09820 115 4XX 0.01499 -0.00659 -0.00836 0.03263 0.01663 116 4YY -0.00179 0.01627 -0.00836 -0.01663 0.01663 117 4ZZ -0.01320 -0.00968 -0.00836 -0.01663 -0.03263 118 4XY 0.03494 0.02564 0.01161 -0.01887 0.02625 119 4XZ 0.00473 -0.04308 0.01161 -0.01887 0.01887 120 4YZ 0.03967 -0.01744 -0.01161 0.02625 -0.01887 121 15 H 1S -0.18299 -0.13426 -0.06146 -0.19984 0.07880 122 2S 0.07086 0.05199 0.01080 -0.40177 -0.22763 123 3PX 0.01798 -0.00604 -0.00017 0.01761 0.01990 124 3PY 0.00036 -0.01896 0.00017 0.00276 -0.01990 125 3PZ 0.00555 0.00408 0.00193 -0.00212 0.01584 126 16 H 1S 0.20777 -0.09134 -0.06146 -0.07880 0.19984 127 2S -0.08045 0.03537 0.01080 0.22763 0.40177 128 3PX 0.00631 -0.00277 -0.00193 0.01584 -0.00212 129 3PY 0.00376 -0.01859 0.00017 0.01990 -0.00276 130 3PZ 0.01624 0.00980 0.00017 0.01990 0.01761 131 17 H 1S -0.02478 0.22560 -0.06146 -0.19984 0.19984 132 2S 0.00959 -0.08736 0.01080 -0.40177 0.40177 133 3PX 0.01660 -0.00916 -0.00017 0.01761 0.00276 134 3PY 0.00075 -0.00685 0.00193 -0.00212 0.00212 135 3PZ 0.01422 0.01255 0.00017 0.00276 0.01761 46 47 48 49 50 (T2)--V (T2)--V (T2)--V (T2)--V (T1)--V Eigenvalues -- 0.44837 0.54820 0.54820 0.54820 0.62477 1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 -0.78310 0.00000 4 2PY -0.03158 0.00000 -0.78310 0.00000 0.00000 5 2PZ 0.00000 -0.78310 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 1.89552 0.00000 8 3PY -0.51133 0.00000 1.89552 0.00000 0.00000 9 3PZ 0.00000 1.89552 0.00000 0.00000 0.00000 10 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 11 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 -0.05195 0.00000 0.00000 0.00000 14 4XZ 0.09443 0.00000 -0.05195 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.05195 0.00000 16 2 C 1S -0.01496 -0.02218 -0.02218 -0.02218 0.00000 17 2S 0.02055 0.06823 0.06823 0.06823 0.00000 18 2PX 0.00830 -0.08282 -0.08282 0.10545 -0.37304 19 2PY -0.39660 -0.08282 0.10545 -0.08282 0.37304 20 2PZ 0.00830 0.10545 -0.08282 -0.08282 0.00000 21 3S 0.43424 -0.49848 -0.49848 -0.49848 0.00000 22 3PX -0.02917 0.47599 0.47599 -0.13216 1.18600 23 3PY 1.09820 0.47599 -0.13216 0.47599 -1.18600 24 3PZ -0.02917 -0.13216 0.47599 0.47599 0.00000 25 4XX -0.01663 -0.00034 -0.00034 -0.06497 0.06124 26 4YY 0.03263 -0.00034 -0.06497 -0.00034 -0.06124 27 4ZZ -0.01663 -0.06497 -0.00034 -0.00034 0.00000 28 4XY 0.01887 0.02262 -0.05261 -0.05261 0.00000 29 4XZ 0.02625 -0.05261 0.02262 -0.05261 0.02473 30 4YZ 0.01887 -0.05261 -0.05261 0.02262 -0.02473 31 3 H 1S -0.19984 0.17310 -0.18504 -0.18504 0.00000 32 2S -0.40177 -0.46845 0.21422 0.21422 0.00000 33 3PX -0.00276 0.02566 -0.02405 -0.03007 0.02109 34 3PY 0.01761 0.02566 -0.03007 -0.02405 -0.02109 35 3PZ 0.00212 0.02098 -0.01092 -0.01092 0.00000 36 4 H 1S -0.19984 -0.18504 -0.18504 0.17310 0.01652 37 2S -0.40177 0.21422 0.21422 -0.46845 0.87262 38 3PX 0.00212 -0.01092 -0.01092 0.02098 0.00989 39 3PY 0.01761 -0.02405 -0.03007 0.02566 -0.04505 40 3PZ -0.00276 -0.03007 -0.02405 0.02566 -0.02292 41 5 H 1S -0.07880 -0.18504 0.17310 -0.18504 -0.01652 42 2S 0.22763 0.21422 -0.46845 0.21422 -0.87262 43 3PX -0.01990 -0.02405 0.02566 -0.03007 0.04505 44 3PY 0.01584 -0.01092 0.02098 -0.01092 -0.00989 45 3PZ -0.01990 -0.03007 0.02566 -0.02405 0.02292 46 6 C 1S 0.01496 -0.02218 0.02218 0.02218 0.00000 47 2S -0.02055 0.06823 -0.06823 -0.06823 0.00000 48 2PX 0.00830 0.08282 -0.08282 0.10545 0.37304 49 2PY -0.39660 0.08282 0.10545 -0.08282 -0.37304 50 2PZ -0.00830 0.10545 0.08282 0.08282 0.00000 51 3S -0.43424 -0.49848 0.49848 0.49848 0.00000 52 3PX -0.02917 -0.47599 0.47599 -0.13216 -1.18600 53 3PY 1.09820 -0.47599 -0.13216 0.47599 1.18600 54 3PZ 0.02917 -0.13216 -0.47599 -0.47599 0.00000 55 4XX 0.01663 -0.00034 0.00034 0.06497 0.06124 56 4YY -0.03263 -0.00034 0.06497 0.00034 -0.06124 57 4ZZ 0.01663 -0.06497 0.00034 0.00034 0.00000 58 4XY -0.01887 0.02262 0.05261 0.05261 0.00000 59 4XZ 0.02625 0.05261 0.02262 -0.05261 -0.02473 60 4YZ 0.01887 0.05261 -0.05261 0.02262 0.02473 61 7 H 1S 0.07880 -0.18504 -0.17310 0.18504 -0.01652 62 2S -0.22763 0.21422 0.46845 -0.21422 -0.87262 63 3PX -0.01990 0.02405 0.02566 -0.03007 -0.04505 64 3PY 0.01584 0.01092 0.02098 -0.01092 0.00989 65 3PZ 0.01990 -0.03007 -0.02566 0.02405 0.02292 66 8 H 1S 0.19984 0.17310 0.18504 0.18504 0.00000 67 2S 0.40177 -0.46845 -0.21422 -0.21422 0.00000 68 3PX -0.00276 -0.02566 -0.02405 -0.03007 -0.02109 69 3PY 0.01761 -0.02566 -0.03007 -0.02405 0.02109 70 3PZ -0.00212 0.02098 0.01092 0.01092 0.00000 71 9 H 1S 0.19984 -0.18504 0.18504 -0.17310 0.01652 72 2S 0.40177 0.21422 -0.21422 0.46845 0.87262 73 3PX 0.00212 0.01092 -0.01092 0.02098 -0.00989 74 3PY 0.01761 0.02405 -0.03007 0.02566 0.04505 75 3PZ 0.00276 -0.03007 0.02405 -0.02566 -0.02292 76 10 C 1S -0.01496 0.02218 -0.02218 0.02218 0.00000 77 2S 0.02055 -0.06823 0.06823 -0.06823 0.00000 78 2PX -0.00830 -0.08282 0.08282 0.10545 -0.37304 79 2PY -0.39660 0.08282 0.10545 0.08282 -0.37304 80 2PZ -0.00830 0.10545 0.08282 -0.08282 0.00000 81 3S 0.43424 0.49848 -0.49848 0.49848 0.00000 82 3PX 0.02917 0.47599 -0.47599 -0.13216 1.18600 83 3PY 1.09820 -0.47599 -0.13216 -0.47599 1.18600 84 3PZ 0.02917 -0.13216 -0.47599 0.47599 0.00000 85 4XX -0.01663 0.00034 -0.00034 0.06497 -0.06124 86 4YY 0.03263 0.00034 -0.06497 0.00034 0.06124 87 4ZZ -0.01663 0.06497 -0.00034 0.00034 0.00000 88 4XY -0.01887 0.02262 0.05261 -0.05261 0.00000 89 4XZ 0.02625 0.05261 0.02262 0.05261 -0.02473 90 4YZ -0.01887 -0.05261 0.05261 0.02262 -0.02473 91 11 H 1S -0.19984 0.18504 -0.18504 -0.17310 -0.01652 92 2S -0.40177 -0.21422 0.21422 0.46845 -0.87262 93 3PX -0.00212 -0.01092 0.01092 0.02098 0.00989 94 3PY 0.01761 0.02405 -0.03007 -0.02566 0.04505 95 3PZ 0.00276 -0.03007 0.02405 0.02566 -0.02292 96 12 H 1S -0.07880 0.18504 0.17310 0.18504 0.01652 97 2S 0.22763 -0.21422 -0.46845 -0.21422 0.87262 98 3PX 0.01990 -0.02405 -0.02566 -0.03007 0.04505 99 3PY 0.01584 0.01092 0.02098 0.01092 0.00989 100 3PZ 0.01990 -0.03007 -0.02566 -0.02405 0.02292 101 13 H 1S -0.19984 -0.17310 -0.18504 0.18504 0.00000 102 2S -0.40177 0.46845 0.21422 -0.21422 0.00000 103 3PX 0.00276 0.02566 0.02405 -0.03007 0.02109 104 3PY 0.01761 -0.02566 -0.03007 0.02405 0.02109 105 3PZ -0.00212 0.02098 0.01092 -0.01092 0.00000 106 14 C 1S 0.01496 0.02218 0.02218 -0.02218 0.00000 107 2S -0.02055 -0.06823 -0.06823 0.06823 0.00000 108 2PX -0.00830 0.08282 0.08282 0.10545 0.37304 109 2PY -0.39660 -0.08282 0.10545 0.08282 0.37304 110 2PZ 0.00830 0.10545 -0.08282 0.08282 0.00000 111 3S -0.43424 0.49848 0.49848 -0.49848 0.00000 112 3PX 0.02917 -0.47599 -0.47599 -0.13216 -1.18600 113 3PY 1.09820 0.47599 -0.13216 -0.47599 -1.18600 114 3PZ -0.02917 -0.13216 0.47599 -0.47599 0.00000 115 4XX 0.01663 0.00034 0.00034 -0.06497 -0.06124 116 4YY -0.03263 0.00034 0.06497 -0.00034 0.06124 117 4ZZ 0.01663 0.06497 0.00034 -0.00034 0.00000 118 4XY 0.01887 0.02262 -0.05261 0.05261 0.00000 119 4XZ 0.02625 -0.05261 0.02262 0.05261 0.02473 120 4YZ -0.01887 0.05261 0.05261 0.02262 0.02473 121 15 H 1S 0.19984 -0.17310 0.18504 -0.18504 0.00000 122 2S 0.40177 0.46845 -0.21422 0.21422 0.00000 123 3PX 0.00276 -0.02566 0.02405 -0.03007 -0.02109 124 3PY 0.01761 0.02566 -0.03007 0.02405 -0.02109 125 3PZ 0.00212 0.02098 -0.01092 0.01092 0.00000 126 16 H 1S 0.19984 0.18504 0.18504 0.17310 -0.01652 127 2S 0.40177 -0.21422 -0.21422 -0.46845 -0.87262 128 3PX -0.00212 0.01092 0.01092 0.02098 -0.00989 129 3PY 0.01761 -0.02405 -0.03007 -0.02566 -0.04505 130 3PZ -0.00276 -0.03007 -0.02405 -0.02566 -0.02292 131 17 H 1S 0.07880 0.18504 -0.17310 -0.18504 0.01652 132 2S -0.22763 -0.21422 0.46845 0.21422 0.87262 133 3PX 0.01990 0.02405 -0.02566 -0.03007 -0.04505 134 3PY 0.01584 -0.01092 0.02098 0.01092 -0.00989 135 3PZ -0.01990 -0.03007 0.02566 0.02405 0.02292 51 52 53 54 55 (T1)--V (T1)--V (T1)--V (T1)--V (T1)--V Eigenvalues -- 0.62477 0.62477 0.67851 0.67851 0.67851 1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 11 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 2S 0.00000 0.00000 0.00000 0.00000 0.00000 18 2PX -0.37304 0.00000 0.08135 0.00000 -0.08135 19 2PY 0.00000 -0.37304 0.00000 0.08135 0.08135 20 2PZ 0.37304 0.37304 -0.08135 -0.08135 0.00000 21 3S 0.00000 0.00000 0.00000 0.00000 0.00000 22 3PX 1.18600 0.00000 -0.02748 0.00000 0.02748 23 3PY 0.00000 1.18600 0.00000 -0.02748 -0.02748 24 3PZ -1.18600 -1.18600 0.02748 0.02748 0.00000 25 4XX 0.06124 0.00000 0.03848 0.00000 -0.03848 26 4YY 0.00000 0.06124 0.00000 0.03848 0.03848 27 4ZZ -0.06124 -0.06124 -0.03848 -0.03848 0.00000 28 4XY 0.02473 0.02473 -0.10078 -0.10078 0.00000 29 4XZ 0.00000 -0.02473 0.00000 0.10078 0.10078 30 4YZ -0.02473 0.00000 0.10078 0.00000 -0.10078 31 3 H 1S -0.01652 -0.01652 -0.39898 -0.39898 0.00000 32 2S -0.87262 -0.87262 0.54736 0.54736 0.00000 33 3PX 0.04505 0.02292 0.01518 -0.03631 -0.03382 34 3PY 0.02292 0.04505 -0.03631 0.01518 0.03382 35 3PZ -0.00989 -0.00989 0.01753 0.01753 0.00000 36 4 H 1S 0.01652 0.00000 0.39898 0.00000 -0.39898 37 2S 0.87262 0.00000 -0.54736 0.00000 0.54736 38 3PX 0.00989 0.00000 -0.01753 0.00000 0.01753 39 3PY -0.02292 0.02109 0.03631 0.03382 0.01518 40 3PZ -0.04505 -0.02109 -0.01518 -0.03382 -0.03631 41 5 H 1S 0.00000 0.01652 0.00000 0.39898 0.39898 42 2S 0.00000 0.87262 0.00000 -0.54736 -0.54736 43 3PX 0.02109 -0.02292 0.03382 0.03631 -0.01518 44 3PY 0.00000 0.00989 0.00000 -0.01753 -0.01753 45 3PZ -0.02109 -0.04505 -0.03382 -0.01518 0.03631 46 6 C 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 -0.37304 0.00000 0.08135 0.00000 0.08135 49 2PY 0.00000 -0.37304 0.00000 0.08135 -0.08135 50 2PZ -0.37304 -0.37304 0.08135 0.08135 0.00000 51 3S 0.00000 0.00000 0.00000 0.00000 0.00000 52 3PX 1.18600 0.00000 -0.02748 0.00000 -0.02748 53 3PY 0.00000 1.18600 0.00000 -0.02748 0.02748 54 3PZ 1.18600 1.18600 -0.02748 -0.02748 0.00000 55 4XX -0.06124 0.00000 -0.03848 0.00000 -0.03848 56 4YY 0.00000 -0.06124 0.00000 -0.03848 0.03848 57 4ZZ 0.06124 0.06124 0.03848 0.03848 0.00000 58 4XY -0.02473 -0.02473 0.10078 0.10078 0.00000 59 4XZ 0.00000 -0.02473 0.00000 0.10078 -0.10078 60 4YZ -0.02473 0.00000 0.10078 0.00000 0.10078 61 7 H 1S 0.00000 -0.01652 0.00000 -0.39898 0.39898 62 2S 0.00000 -0.87262 0.00000 0.54736 -0.54736 63 3PX 0.02109 -0.02292 0.03382 0.03631 0.01518 64 3PY 0.00000 0.00989 0.00000 -0.01753 0.01753 65 3PZ 0.02109 0.04505 0.03382 0.01518 0.03631 66 8 H 1S 0.01652 0.01652 0.39898 0.39898 0.00000 67 2S 0.87262 0.87262 -0.54736 -0.54736 0.00000 68 3PX 0.04505 0.02292 0.01518 -0.03631 0.03382 69 3PY 0.02292 0.04505 -0.03631 0.01518 -0.03382 70 3PZ 0.00989 0.00989 -0.01753 -0.01753 0.00000 71 9 H 1S -0.01652 0.00000 -0.39898 0.00000 -0.39898 72 2S -0.87262 0.00000 0.54736 0.00000 0.54736 73 3PX 0.00989 0.00000 -0.01753 0.00000 -0.01753 74 3PY -0.02292 0.02109 0.03631 0.03382 -0.01518 75 3PZ 0.04505 0.02109 0.01518 0.03382 -0.03631 76 10 C 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 0.37304 0.00000 -0.08135 0.00000 -0.08135 79 2PY 0.00000 0.37304 0.00000 -0.08135 -0.08135 80 2PZ -0.37304 0.37304 0.08135 -0.08135 0.00000 81 3S 0.00000 0.00000 0.00000 0.00000 0.00000 82 3PX -1.18600 0.00000 0.02748 0.00000 0.02748 83 3PY 0.00000 -1.18600 0.00000 0.02748 0.02748 84 3PZ 1.18600 -1.18600 -0.02748 0.02748 0.00000 85 4XX 0.06124 0.00000 0.03848 0.00000 0.03848 86 4YY 0.00000 -0.06124 0.00000 -0.03848 -0.03848 87 4ZZ -0.06124 0.06124 -0.03848 0.03848 0.00000 88 4XY -0.02473 0.02473 0.10078 -0.10078 0.00000 89 4XZ 0.00000 0.02473 0.00000 -0.10078 -0.10078 90 4YZ 0.02473 0.00000 -0.10078 0.00000 -0.10078 91 11 H 1S 0.01652 0.00000 0.39898 0.00000 0.39898 92 2S 0.87262 0.00000 -0.54736 0.00000 -0.54736 93 3PX -0.00989 0.00000 0.01753 0.00000 0.01753 94 3PY -0.02292 -0.02109 0.03631 -0.03382 -0.01518 95 3PZ 0.04505 -0.02109 0.01518 -0.03382 -0.03631 96 12 H 1S 0.00000 -0.01652 0.00000 -0.39898 -0.39898 97 2S 0.00000 -0.87262 0.00000 0.54736 0.54736 98 3PX -0.02109 -0.02292 -0.03382 0.03631 -0.01518 99 3PY 0.00000 -0.00989 0.00000 0.01753 0.01753 100 3PZ 0.02109 -0.04505 0.03382 -0.01518 0.03631 101 13 H 1S -0.01652 0.01652 -0.39898 0.39898 0.00000 102 2S -0.87262 0.87262 0.54736 -0.54736 0.00000 103 3PX -0.04505 0.02292 -0.01518 -0.03631 -0.03382 104 3PY 0.02292 -0.04505 -0.03631 -0.01518 -0.03382 105 3PZ 0.00989 -0.00989 -0.01753 0.01753 0.00000 106 14 C 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 0.37304 0.00000 -0.08135 0.00000 0.08135 109 2PY 0.00000 0.37304 0.00000 -0.08135 0.08135 110 2PZ 0.37304 -0.37304 -0.08135 0.08135 0.00000 111 3S 0.00000 0.00000 0.00000 0.00000 0.00000 112 3PX -1.18600 0.00000 0.02748 0.00000 -0.02748 113 3PY 0.00000 -1.18600 0.00000 0.02748 -0.02748 114 3PZ -1.18600 1.18600 0.02748 -0.02748 0.00000 115 4XX -0.06124 0.00000 -0.03848 0.00000 0.03848 116 4YY 0.00000 0.06124 0.00000 0.03848 -0.03848 117 4ZZ 0.06124 -0.06124 0.03848 -0.03848 0.00000 118 4XY 0.02473 -0.02473 -0.10078 0.10078 0.00000 119 4XZ 0.00000 0.02473 0.00000 -0.10078 0.10078 120 4YZ 0.02473 0.00000 -0.10078 0.00000 0.10078 121 15 H 1S 0.01652 -0.01652 0.39898 -0.39898 0.00000 122 2S 0.87262 -0.87262 -0.54736 0.54736 0.00000 123 3PX -0.04505 0.02292 -0.01518 -0.03631 0.03382 124 3PY 0.02292 -0.04505 -0.03631 -0.01518 0.03382 125 3PZ -0.00989 0.00989 0.01753 -0.01753 0.00000 126 16 H 1S -0.01652 0.00000 -0.39898 0.00000 0.39898 127 2S -0.87262 0.00000 0.54736 0.00000 -0.54736 128 3PX -0.00989 0.00000 0.01753 0.00000 -0.01753 129 3PY -0.02292 -0.02109 0.03631 -0.03382 0.01518 130 3PZ -0.04505 0.02109 -0.01518 0.03382 -0.03631 131 17 H 1S 0.00000 0.01652 0.00000 0.39898 -0.39898 132 2S 0.00000 0.87262 0.00000 -0.54736 0.54736 133 3PX -0.02109 -0.02292 -0.03382 0.03631 0.01518 134 3PY 0.00000 -0.00989 0.00000 0.01753 -0.01753 135 3PZ -0.02109 0.04505 -0.03382 0.01518 0.03631 56 57 58 59 60 (A1)--V (A1)--V (T2)--V (T2)--V (T2)--V Eigenvalues -- 0.67955 0.72993 0.73113 0.73113 0.73113 1 1 N 1S -0.01340 0.01115 0.00000 0.00000 0.00000 2 2S 0.32578 -0.07915 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 -0.45326 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 -0.45326 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.45326 6 3S -0.16131 -1.04223 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 1.41622 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 1.41622 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 1.41622 10 4XX 0.04100 -0.02145 0.00000 0.00000 0.00000 11 4YY 0.04100 -0.02145 0.00000 0.00000 0.00000 12 4ZZ 0.04100 -0.02145 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 -0.09252 14 4XZ 0.00000 0.00000 0.00000 -0.09252 0.00000 15 4YZ 0.00000 0.00000 -0.09252 0.00000 0.00000 16 2 C 1S 0.04461 -0.01426 0.01335 0.01335 0.01335 17 2S -0.04728 -1.00176 -0.13589 -0.13589 -0.13589 18 2PX -0.11416 -0.04494 -0.26711 0.14738 0.14738 19 2PY -0.11416 -0.04494 0.14738 -0.26711 0.14738 20 2PZ -0.11416 -0.04494 0.14738 0.14738 -0.26711 21 3S -0.07946 2.36581 -0.24472 -0.24472 -0.24472 22 3PX 0.02930 0.12392 0.46522 0.09534 0.09534 23 3PY 0.02930 0.12392 0.09534 0.46522 0.09534 24 3PZ 0.02930 0.12392 0.09534 0.09534 0.46522 25 4XX 0.02694 -0.03289 -0.09625 0.04125 0.04125 26 4YY 0.02694 -0.03289 0.04125 -0.09625 0.04125 27 4ZZ 0.02694 -0.03289 0.04125 0.04125 -0.09625 28 4XY -0.02735 -0.00944 -0.00306 -0.00306 -0.12115 29 4XZ -0.02735 -0.00944 -0.00306 -0.12115 -0.00306 30 4YZ -0.02735 -0.00944 -0.12115 -0.00306 -0.00306 31 3 H 1S 0.35334 -0.02474 0.23176 0.23176 -0.18506 32 2S -0.15313 -0.56335 -0.39192 -0.39192 0.36395 33 3PX 0.01912 0.01251 -0.03020 0.02978 -0.00810 34 3PY 0.01912 0.01251 0.02978 -0.03020 -0.00810 35 3PZ -0.02343 -0.01482 -0.04261 -0.04261 0.03015 36 4 H 1S 0.35334 -0.02474 -0.18506 0.23176 0.23176 37 2S -0.15313 -0.56335 0.36395 -0.39192 -0.39192 38 3PX -0.02343 -0.01482 0.03015 -0.04261 -0.04261 39 3PY 0.01912 0.01251 -0.00810 -0.03020 0.02978 40 3PZ 0.01912 0.01251 -0.00810 0.02978 -0.03020 41 5 H 1S 0.35334 -0.02474 0.23176 -0.18506 0.23176 42 2S -0.15313 -0.56335 -0.39192 0.36395 -0.39192 43 3PX 0.01912 0.01251 -0.03020 -0.00810 0.02978 44 3PY -0.02343 -0.01482 -0.04261 0.03015 -0.04261 45 3PZ 0.01912 0.01251 0.02978 -0.00810 -0.03020 46 6 C 1S 0.04461 -0.01426 -0.01335 -0.01335 0.01335 47 2S -0.04728 -1.00176 0.13589 0.13589 -0.13589 48 2PX 0.11416 0.04494 -0.26711 0.14738 -0.14738 49 2PY 0.11416 0.04494 0.14738 -0.26711 -0.14738 50 2PZ -0.11416 -0.04494 -0.14738 -0.14738 -0.26711 51 3S -0.07946 2.36581 0.24472 0.24472 -0.24472 52 3PX -0.02930 -0.12392 0.46522 0.09534 -0.09534 53 3PY -0.02930 -0.12392 0.09534 0.46522 -0.09534 54 3PZ 0.02930 0.12392 -0.09534 -0.09534 0.46522 55 4XX 0.02694 -0.03289 0.09625 -0.04125 0.04125 56 4YY 0.02694 -0.03289 -0.04125 0.09625 0.04125 57 4ZZ 0.02694 -0.03289 -0.04125 -0.04125 -0.09625 58 4XY -0.02735 -0.00944 0.00306 0.00306 -0.12115 59 4XZ 0.02735 0.00944 -0.00306 -0.12115 0.00306 60 4YZ 0.02735 0.00944 -0.12115 -0.00306 0.00306 61 7 H 1S 0.35334 -0.02474 -0.23176 0.18506 0.23176 62 2S -0.15313 -0.56335 0.39192 -0.36395 -0.39192 63 3PX -0.01912 -0.01251 -0.03020 -0.00810 -0.02978 64 3PY 0.02343 0.01482 -0.04261 0.03015 0.04261 65 3PZ 0.01912 0.01251 -0.02978 0.00810 -0.03020 66 8 H 1S 0.35334 -0.02474 -0.23176 -0.23176 -0.18506 67 2S -0.15313 -0.56335 0.39192 0.39192 0.36395 68 3PX -0.01912 -0.01251 -0.03020 0.02978 0.00810 69 3PY -0.01912 -0.01251 0.02978 -0.03020 0.00810 70 3PZ -0.02343 -0.01482 0.04261 0.04261 0.03015 71 9 H 1S 0.35334 -0.02474 0.18506 -0.23176 0.23176 72 2S -0.15313 -0.56335 -0.36395 0.39192 -0.39192 73 3PX 0.02343 0.01482 0.03015 -0.04261 0.04261 74 3PY -0.01912 -0.01251 -0.00810 -0.03020 -0.02978 75 3PZ 0.01912 0.01251 0.00810 -0.02978 -0.03020 76 10 C 1S 0.04461 -0.01426 -0.01335 0.01335 -0.01335 77 2S -0.04728 -1.00176 0.13589 -0.13589 0.13589 78 2PX 0.11416 0.04494 -0.26711 -0.14738 0.14738 79 2PY -0.11416 -0.04494 -0.14738 -0.26711 -0.14738 80 2PZ 0.11416 0.04494 0.14738 -0.14738 -0.26711 81 3S -0.07946 2.36581 0.24472 -0.24472 0.24472 82 3PX -0.02930 -0.12392 0.46522 -0.09534 0.09534 83 3PY 0.02930 0.12392 -0.09534 0.46522 -0.09534 84 3PZ -0.02930 -0.12392 0.09534 -0.09534 0.46522 85 4XX 0.02694 -0.03289 0.09625 0.04125 -0.04125 86 4YY 0.02694 -0.03289 -0.04125 -0.09625 -0.04125 87 4ZZ 0.02694 -0.03289 -0.04125 0.04125 0.09625 88 4XY 0.02735 0.00944 -0.00306 0.00306 -0.12115 89 4XZ -0.02735 -0.00944 0.00306 -0.12115 0.00306 90 4YZ 0.02735 0.00944 -0.12115 0.00306 -0.00306 91 11 H 1S 0.35334 -0.02474 0.18506 0.23176 -0.23176 92 2S -0.15313 -0.56335 -0.36395 -0.39192 0.39192 93 3PX 0.02343 0.01482 0.03015 0.04261 -0.04261 94 3PY 0.01912 0.01251 0.00810 -0.03020 -0.02978 95 3PZ -0.01912 -0.01251 -0.00810 -0.02978 -0.03020 96 12 H 1S 0.35334 -0.02474 -0.23176 -0.18506 -0.23176 97 2S -0.15313 -0.56335 0.39192 0.36395 0.39192 98 3PX -0.01912 -0.01251 -0.03020 0.00810 0.02978 99 3PY -0.02343 -0.01482 0.04261 0.03015 0.04261 100 3PZ -0.01912 -0.01251 0.02978 0.00810 -0.03020 101 13 H 1S 0.35334 -0.02474 -0.23176 0.23176 0.18506 102 2S -0.15313 -0.56335 0.39192 -0.39192 -0.36395 103 3PX -0.01912 -0.01251 -0.03020 -0.02978 -0.00810 104 3PY 0.01912 0.01251 -0.02978 -0.03020 0.00810 105 3PZ 0.02343 0.01482 -0.04261 0.04261 0.03015 106 14 C 1S 0.04461 -0.01426 0.01335 -0.01335 -0.01335 107 2S -0.04728 -1.00176 -0.13589 0.13589 0.13589 108 2PX -0.11416 -0.04494 -0.26711 -0.14738 -0.14738 109 2PY 0.11416 0.04494 -0.14738 -0.26711 0.14738 110 2PZ 0.11416 0.04494 -0.14738 0.14738 -0.26711 111 3S -0.07946 2.36581 -0.24472 0.24472 0.24472 112 3PX 0.02930 0.12392 0.46522 -0.09534 -0.09534 113 3PY -0.02930 -0.12392 -0.09534 0.46522 0.09534 114 3PZ -0.02930 -0.12392 -0.09534 0.09534 0.46522 115 4XX 0.02694 -0.03289 -0.09625 -0.04125 -0.04125 116 4YY 0.02694 -0.03289 0.04125 0.09625 -0.04125 117 4ZZ 0.02694 -0.03289 0.04125 -0.04125 0.09625 118 4XY 0.02735 0.00944 0.00306 -0.00306 -0.12115 119 4XZ 0.02735 0.00944 0.00306 -0.12115 -0.00306 120 4YZ -0.02735 -0.00944 -0.12115 0.00306 0.00306 121 15 H 1S 0.35334 -0.02474 0.23176 -0.23176 0.18506 122 2S -0.15313 -0.56335 -0.39192 0.39192 -0.36395 123 3PX 0.01912 0.01251 -0.03020 -0.02978 0.00810 124 3PY -0.01912 -0.01251 -0.02978 -0.03020 -0.00810 125 3PZ 0.02343 0.01482 0.04261 -0.04261 0.03015 126 16 H 1S 0.35334 -0.02474 -0.18506 -0.23176 -0.23176 127 2S -0.15313 -0.56335 0.36395 0.39192 0.39192 128 3PX -0.02343 -0.01482 0.03015 0.04261 0.04261 129 3PY -0.01912 -0.01251 0.00810 -0.03020 0.02978 130 3PZ -0.01912 -0.01251 0.00810 0.02978 -0.03020 131 17 H 1S 0.35334 -0.02474 0.23176 0.18506 -0.23176 132 2S -0.15313 -0.56335 -0.39192 -0.36395 0.39192 133 3PX 0.01912 0.01251 -0.03020 0.00810 -0.02978 134 3PY 0.02343 0.01482 0.04261 0.03015 -0.04261 135 3PZ -0.01912 -0.01251 -0.02978 -0.00810 -0.03020 61 62 63 64 65 (E)--V (E)--V (T2)--V (T2)--V (T2)--V Eigenvalues -- 0.73825 0.73825 0.77915 0.77915 0.77915 1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.08703 4 2PY 0.00000 0.00000 0.00000 0.08703 0.00000 5 2PZ 0.00000 0.00000 0.08703 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 -0.37517 8 3PY 0.00000 0.00000 0.00000 -0.37517 0.00000 9 3PZ 0.00000 0.00000 -0.37517 0.00000 0.00000 10 4XX -0.13643 0.05016 0.00000 0.00000 0.00000 11 4YY 0.11165 0.09307 0.00000 0.00000 0.00000 12 4ZZ 0.02478 -0.14323 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 -0.02308 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 -0.02308 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 -0.02308 16 2 C 1S 0.00000 0.00000 0.00997 0.00997 0.00997 17 2S 0.00000 0.00000 -0.65089 -0.65089 -0.65089 18 2PX -0.30185 0.11097 -0.17734 -0.17734 -0.13214 19 2PY 0.24703 0.20592 -0.17734 -0.13214 -0.17734 20 2PZ 0.05482 -0.31690 -0.13214 -0.17734 -0.17734 21 3S 0.00000 0.00000 1.80825 1.80825 1.80825 22 3PX 0.61089 -0.22459 0.26363 0.26363 0.35716 23 3PY -0.49995 -0.41675 0.26363 0.35716 0.26363 24 3PZ -0.11094 0.64134 0.35716 0.26363 0.26363 25 4XX 0.00917 -0.00337 -0.01477 -0.01477 0.01598 26 4YY -0.00750 -0.00626 -0.01477 0.01598 -0.01477 27 4ZZ -0.00167 0.00963 0.01598 -0.01477 -0.01477 28 4XY 0.01748 -0.10102 0.01827 -0.04385 -0.04385 29 4XZ 0.07875 0.06565 -0.04385 0.01827 -0.04385 30 4YZ -0.09623 0.03538 -0.04385 -0.04385 0.01827 31 3 H 1S 0.06632 -0.38339 0.36988 0.14965 0.14965 32 2S -0.18083 1.04532 -0.89274 -0.61527 -0.61527 33 3PX -0.00674 -0.02312 0.01741 0.01158 0.02839 34 3PY 0.01412 -0.01951 0.01741 0.02839 0.01158 35 3PZ -0.00597 0.03449 -0.04317 -0.02054 -0.02054 36 4 H 1S -0.36518 0.13426 0.14965 0.14965 0.36988 37 2S 0.99569 -0.36606 -0.61527 -0.61527 -0.89274 38 3PX 0.03285 -0.01208 -0.02054 -0.02054 -0.04317 39 3PY -0.01665 0.01740 0.01158 0.02839 0.01741 40 3PZ -0.02396 -0.00247 0.02839 0.01158 0.01741 41 5 H 1S 0.29886 0.24913 0.14965 0.36988 0.14965 42 2S -0.81486 -0.67926 -0.61527 -0.89274 -0.61527 43 3PX 0.00984 0.02198 0.01158 0.01741 0.02839 44 3PY -0.02688 -0.02241 -0.02054 -0.04317 -0.02054 45 3PZ 0.02340 0.00572 0.02839 0.01741 0.01158 46 6 C 1S 0.00000 0.00000 0.00997 -0.00997 -0.00997 47 2S 0.00000 0.00000 -0.65089 0.65089 0.65089 48 2PX 0.30185 -0.11097 0.17734 -0.17734 -0.13214 49 2PY -0.24703 -0.20592 0.17734 -0.13214 -0.17734 50 2PZ 0.05482 -0.31690 -0.13214 0.17734 0.17734 51 3S 0.00000 0.00000 1.80825 -1.80825 -1.80825 52 3PX -0.61089 0.22459 -0.26363 0.26363 0.35716 53 3PY 0.49995 0.41675 -0.26363 0.35716 0.26363 54 3PZ -0.11094 0.64134 0.35716 -0.26363 -0.26363 55 4XX 0.00917 -0.00337 -0.01477 0.01477 -0.01598 56 4YY -0.00750 -0.00626 -0.01477 -0.01598 0.01477 57 4ZZ -0.00167 0.00963 0.01598 0.01477 0.01477 58 4XY 0.01748 -0.10102 0.01827 0.04385 0.04385 59 4XZ -0.07875 -0.06565 0.04385 0.01827 -0.04385 60 4YZ 0.09623 -0.03538 0.04385 -0.04385 0.01827 61 7 H 1S 0.29886 0.24913 0.14965 -0.36988 -0.14965 62 2S -0.81486 -0.67926 -0.61527 0.89274 0.61527 63 3PX -0.00984 -0.02198 -0.01158 0.01741 0.02839 64 3PY 0.02688 0.02241 0.02054 -0.04317 -0.02054 65 3PZ 0.02340 0.00572 0.02839 -0.01741 -0.01158 66 8 H 1S 0.06632 -0.38339 0.36988 -0.14965 -0.14965 67 2S -0.18083 1.04532 -0.89274 0.61527 0.61527 68 3PX 0.00674 0.02312 -0.01741 0.01158 0.02839 69 3PY -0.01412 0.01951 -0.01741 0.02839 0.01158 70 3PZ -0.00597 0.03449 -0.04317 0.02054 0.02054 71 9 H 1S -0.36518 0.13426 0.14965 -0.14965 -0.36988 72 2S 0.99569 -0.36606 -0.61527 0.61527 0.89274 73 3PX -0.03285 0.01208 0.02054 -0.02054 -0.04317 74 3PY 0.01665 -0.01740 -0.01158 0.02839 0.01741 75 3PZ -0.02396 -0.00247 0.02839 -0.01158 -0.01741 76 10 C 1S 0.00000 0.00000 -0.00997 0.00997 -0.00997 77 2S 0.00000 0.00000 0.65089 -0.65089 0.65089 78 2PX 0.30185 -0.11097 -0.17734 0.17734 -0.13214 79 2PY 0.24703 0.20592 0.17734 -0.13214 0.17734 80 2PZ -0.05482 0.31690 -0.13214 0.17734 -0.17734 81 3S 0.00000 0.00000 -1.80825 1.80825 -1.80825 82 3PX -0.61089 0.22459 0.26363 -0.26363 0.35716 83 3PY -0.49995 -0.41675 -0.26363 0.35716 -0.26363 84 3PZ 0.11094 -0.64134 0.35716 -0.26363 0.26363 85 4XX 0.00917 -0.00337 0.01477 -0.01477 -0.01598 86 4YY -0.00750 -0.00626 0.01477 0.01598 0.01477 87 4ZZ -0.00167 0.00963 -0.01598 -0.01477 0.01477 88 4XY -0.01748 0.10102 0.01827 0.04385 -0.04385 89 4XZ 0.07875 0.06565 0.04385 0.01827 0.04385 90 4YZ 0.09623 -0.03538 -0.04385 0.04385 0.01827 91 11 H 1S -0.36518 0.13426 -0.14965 0.14965 -0.36988 92 2S 0.99569 -0.36606 0.61527 -0.61527 0.89274 93 3PX -0.03285 0.01208 -0.02054 0.02054 -0.04317 94 3PY -0.01665 0.01740 -0.01158 0.02839 -0.01741 95 3PZ 0.02396 0.00247 0.02839 -0.01158 0.01741 96 12 H 1S 0.29886 0.24913 -0.14965 0.36988 -0.14965 97 2S -0.81486 -0.67926 0.61527 -0.89274 0.61527 98 3PX -0.00984 -0.02198 0.01158 -0.01741 0.02839 99 3PY -0.02688 -0.02241 0.02054 -0.04317 0.02054 100 3PZ -0.02340 -0.00572 0.02839 -0.01741 0.01158 101 13 H 1S 0.06632 -0.38339 -0.36988 0.14965 -0.14965 102 2S -0.18083 1.04532 0.89274 -0.61527 0.61527 103 3PX 0.00674 0.02312 0.01741 -0.01158 0.02839 104 3PY 0.01412 -0.01951 -0.01741 0.02839 -0.01158 105 3PZ 0.00597 -0.03449 -0.04317 0.02054 -0.02054 106 14 C 1S 0.00000 0.00000 -0.00997 -0.00997 0.00997 107 2S 0.00000 0.00000 0.65089 0.65089 -0.65089 108 2PX -0.30185 0.11097 0.17734 0.17734 -0.13214 109 2PY -0.24703 -0.20592 -0.17734 -0.13214 0.17734 110 2PZ -0.05482 0.31690 -0.13214 -0.17734 0.17734 111 3S 0.00000 0.00000 -1.80825 -1.80825 1.80825 112 3PX 0.61089 -0.22459 -0.26363 -0.26363 0.35716 113 3PY 0.49995 0.41675 0.26363 0.35716 -0.26363 114 3PZ 0.11094 -0.64134 0.35716 0.26363 -0.26363 115 4XX 0.00917 -0.00337 0.01477 0.01477 0.01598 116 4YY -0.00750 -0.00626 0.01477 -0.01598 -0.01477 117 4ZZ -0.00167 0.00963 -0.01598 0.01477 -0.01477 118 4XY -0.01748 0.10102 0.01827 -0.04385 0.04385 119 4XZ -0.07875 -0.06565 -0.04385 0.01827 0.04385 120 4YZ -0.09623 0.03538 0.04385 0.04385 0.01827 121 15 H 1S 0.06632 -0.38339 -0.36988 -0.14965 0.14965 122 2S -0.18083 1.04532 0.89274 0.61527 -0.61527 123 3PX -0.00674 -0.02312 -0.01741 -0.01158 0.02839 124 3PY -0.01412 0.01951 0.01741 0.02839 -0.01158 125 3PZ 0.00597 -0.03449 -0.04317 -0.02054 0.02054 126 16 H 1S -0.36518 0.13426 -0.14965 -0.14965 0.36988 127 2S 0.99569 -0.36606 0.61527 0.61527 -0.89274 128 3PX 0.03285 -0.01208 0.02054 0.02054 -0.04317 129 3PY 0.01665 -0.01740 0.01158 0.02839 -0.01741 130 3PZ 0.02396 0.00247 0.02839 0.01158 -0.01741 131 17 H 1S 0.29886 0.24913 -0.14965 -0.36988 0.14965 132 2S -0.81486 -0.67926 0.61527 0.89274 -0.61527 133 3PX 0.00984 0.02198 -0.01158 -0.01741 0.02839 134 3PY 0.02688 0.02241 -0.02054 -0.04317 0.02054 135 3PZ -0.02340 -0.00572 0.02839 0.01741 -0.01158 66 67 68 69 70 (E)--V (E)--V (T2)--V (T2)--V (T2)--V Eigenvalues -- 1.03590 1.03590 1.27491 1.27491 1.27491 1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.03438 4 2PY 0.00000 0.00000 0.00000 0.03438 0.00000 5 2PZ 0.00000 0.00000 0.03438 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 -1.25270 8 3PY 0.00000 0.00000 0.00000 -1.25270 0.00000 9 3PZ 0.00000 0.00000 -1.25270 0.00000 0.00000 10 4XX -0.31440 -0.34190 0.00000 0.00000 0.00000 11 4YY 0.45330 -0.10133 0.00000 0.00000 0.00000 12 4ZZ -0.13890 0.44323 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 -0.06847 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 -0.06847 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 -0.06847 16 2 C 1S 0.00000 0.00000 -0.08005 -0.08005 -0.08005 17 2S 0.00000 0.00000 -1.03913 -1.03913 -1.03913 18 2PX 0.04276 0.04650 0.00595 0.00595 0.18930 19 2PY -0.06166 0.01378 0.00595 0.18930 0.00595 20 2PZ 0.01889 -0.06029 0.18930 0.00595 0.00595 21 3S 0.00000 0.00000 2.88925 2.88925 2.88925 22 3PX 0.01883 0.02048 -0.15205 -0.15205 -0.81859 23 3PY -0.02715 0.00607 -0.15205 -0.81859 -0.15205 24 3PZ 0.00832 -0.02655 -0.81859 -0.15205 -0.15205 25 4XX 0.20004 0.21754 -0.02214 -0.02214 -0.06395 26 4YY -0.28842 0.06447 -0.02214 -0.06395 -0.02214 27 4ZZ 0.08838 -0.28202 -0.06395 -0.02214 -0.02214 28 4XY -0.01427 0.04554 0.00457 -0.01183 -0.01183 29 4XZ 0.04657 -0.01041 -0.01183 0.00457 -0.01183 30 4YZ -0.03230 -0.03513 -0.01183 -0.01183 0.00457 31 3 H 1S 0.02206 -0.07039 -0.40168 -0.23749 -0.23749 32 2S 0.00492 -0.01570 -0.53855 -0.13238 -0.13238 33 3PX 0.05710 0.04534 -0.02400 0.02728 -0.03810 34 3PY -0.07276 0.00465 -0.02400 -0.03810 0.02728 35 3PZ -0.02341 0.07472 -0.05277 0.00612 0.00612 36 4 H 1S 0.04993 0.05430 -0.23749 -0.23749 -0.40168 37 2S 0.01114 0.01211 -0.13238 -0.13238 -0.53855 38 3PX -0.05300 -0.05764 0.00612 0.00612 -0.05277 39 3PY -0.06782 0.02678 0.02728 -0.03810 -0.02400 40 3PZ 0.03236 -0.06534 -0.03810 0.02728 -0.02400 41 5 H 1S -0.07199 0.01609 -0.23749 -0.40168 -0.23749 42 2S -0.01606 0.00359 -0.13238 -0.53855 -0.13238 43 3PX 0.04041 0.06069 0.02728 -0.02400 -0.03810 44 3PY 0.07641 -0.01708 0.00612 -0.05277 0.00612 45 3PZ 0.01072 -0.07212 -0.03810 -0.02400 0.02728 46 6 C 1S 0.00000 0.00000 -0.08005 0.08005 0.08005 47 2S 0.00000 0.00000 -1.03913 1.03913 1.03913 48 2PX -0.04276 -0.04650 -0.00595 0.00595 0.18930 49 2PY 0.06166 -0.01378 -0.00595 0.18930 0.00595 50 2PZ 0.01889 -0.06029 0.18930 -0.00595 -0.00595 51 3S 0.00000 0.00000 2.88925 -2.88925 -2.88925 52 3PX -0.01883 -0.02048 0.15205 -0.15205 -0.81859 53 3PY 0.02715 -0.00607 0.15205 -0.81859 -0.15205 54 3PZ 0.00832 -0.02655 -0.81859 0.15205 0.15205 55 4XX 0.20004 0.21754 -0.02214 0.02214 0.06395 56 4YY -0.28842 0.06447 -0.02214 0.06395 0.02214 57 4ZZ 0.08838 -0.28202 -0.06395 0.02214 0.02214 58 4XY -0.01427 0.04554 0.00457 0.01183 0.01183 59 4XZ -0.04657 0.01041 0.01183 0.00457 -0.01183 60 4YZ 0.03230 0.03513 0.01183 -0.01183 0.00457 61 7 H 1S -0.07199 0.01609 -0.23749 0.40168 0.23749 62 2S -0.01606 0.00359 -0.13238 0.53855 0.13238 63 3PX -0.04041 -0.06069 -0.02728 -0.02400 -0.03810 64 3PY -0.07641 0.01708 -0.00612 -0.05277 0.00612 65 3PZ 0.01072 -0.07212 -0.03810 0.02400 -0.02728 66 8 H 1S 0.02206 -0.07039 -0.40168 0.23749 0.23749 67 2S 0.00492 -0.01570 -0.53855 0.13238 0.13238 68 3PX -0.05710 -0.04534 0.02400 0.02728 -0.03810 69 3PY 0.07276 -0.00465 0.02400 -0.03810 0.02728 70 3PZ -0.02341 0.07472 -0.05277 -0.00612 -0.00612 71 9 H 1S 0.04993 0.05430 -0.23749 0.23749 0.40168 72 2S 0.01114 0.01211 -0.13238 0.13238 0.53855 73 3PX 0.05300 0.05764 -0.00612 0.00612 -0.05277 74 3PY 0.06782 -0.02678 -0.02728 -0.03810 -0.02400 75 3PZ 0.03236 -0.06534 -0.03810 -0.02728 0.02400 76 10 C 1S 0.00000 0.00000 0.08005 -0.08005 0.08005 77 2S 0.00000 0.00000 1.03913 -1.03913 1.03913 78 2PX -0.04276 -0.04650 0.00595 -0.00595 0.18930 79 2PY -0.06166 0.01378 -0.00595 0.18930 -0.00595 80 2PZ -0.01889 0.06029 0.18930 -0.00595 0.00595 81 3S 0.00000 0.00000 -2.88925 2.88925 -2.88925 82 3PX -0.01883 -0.02048 -0.15205 0.15205 -0.81859 83 3PY -0.02715 0.00607 0.15205 -0.81859 0.15205 84 3PZ -0.00832 0.02655 -0.81859 0.15205 -0.15205 85 4XX 0.20004 0.21754 0.02214 -0.02214 0.06395 86 4YY -0.28842 0.06447 0.02214 -0.06395 0.02214 87 4ZZ 0.08838 -0.28202 0.06395 -0.02214 0.02214 88 4XY 0.01427 -0.04554 0.00457 0.01183 -0.01183 89 4XZ 0.04657 -0.01041 0.01183 0.00457 0.01183 90 4YZ 0.03230 0.03513 -0.01183 0.01183 0.00457 91 11 H 1S 0.04993 0.05430 0.23749 -0.23749 0.40168 92 2S 0.01114 0.01211 0.13238 -0.13238 0.53855 93 3PX 0.05300 0.05764 0.00612 -0.00612 -0.05277 94 3PY -0.06782 0.02678 -0.02728 -0.03810 0.02400 95 3PZ -0.03236 0.06534 -0.03810 -0.02728 -0.02400 96 12 H 1S -0.07199 0.01609 0.23749 -0.40168 0.23749 97 2S -0.01606 0.00359 0.13238 -0.53855 0.13238 98 3PX -0.04041 -0.06069 0.02728 0.02400 -0.03810 99 3PY 0.07641 -0.01708 -0.00612 -0.05277 -0.00612 100 3PZ -0.01072 0.07212 -0.03810 0.02400 0.02728 101 13 H 1S 0.02206 -0.07039 0.40168 -0.23749 0.23749 102 2S 0.00492 -0.01570 0.53855 -0.13238 0.13238 103 3PX -0.05710 -0.04534 -0.02400 -0.02728 -0.03810 104 3PY -0.07276 0.00465 0.02400 -0.03810 -0.02728 105 3PZ 0.02341 -0.07472 -0.05277 -0.00612 0.00612 106 14 C 1S 0.00000 0.00000 0.08005 0.08005 -0.08005 107 2S 0.00000 0.00000 1.03913 1.03913 -1.03913 108 2PX 0.04276 0.04650 -0.00595 -0.00595 0.18930 109 2PY 0.06166 -0.01378 0.00595 0.18930 -0.00595 110 2PZ -0.01889 0.06029 0.18930 0.00595 -0.00595 111 3S 0.00000 0.00000 -2.88925 -2.88925 2.88925 112 3PX 0.01883 0.02048 0.15205 0.15205 -0.81859 113 3PY 0.02715 -0.00607 -0.15205 -0.81859 0.15205 114 3PZ -0.00832 0.02655 -0.81859 -0.15205 0.15205 115 4XX 0.20004 0.21754 0.02214 0.02214 -0.06395 116 4YY -0.28842 0.06447 0.02214 0.06395 -0.02214 117 4ZZ 0.08838 -0.28202 0.06395 0.02214 -0.02214 118 4XY 0.01427 -0.04554 0.00457 -0.01183 0.01183 119 4XZ -0.04657 0.01041 -0.01183 0.00457 0.01183 120 4YZ -0.03230 -0.03513 0.01183 0.01183 0.00457 121 15 H 1S 0.02206 -0.07039 0.40168 0.23749 -0.23749 122 2S 0.00492 -0.01570 0.53855 0.13238 -0.13238 123 3PX 0.05710 0.04534 0.02400 -0.02728 -0.03810 124 3PY 0.07276 -0.00465 -0.02400 -0.03810 -0.02728 125 3PZ 0.02341 -0.07472 -0.05277 0.00612 -0.00612 126 16 H 1S 0.04993 0.05430 0.23749 0.23749 -0.40168 127 2S 0.01114 0.01211 0.13238 0.13238 -0.53855 128 3PX -0.05300 -0.05764 -0.00612 -0.00612 -0.05277 129 3PY 0.06782 -0.02678 0.02728 -0.03810 0.02400 130 3PZ -0.03236 0.06534 -0.03810 0.02728 0.02400 131 17 H 1S -0.07199 0.01609 0.23749 0.40168 -0.23749 132 2S -0.01606 0.00359 0.13238 0.53855 -0.13238 133 3PX 0.04041 0.06069 -0.02728 0.02400 -0.03810 134 3PY -0.07641 0.01708 0.00612 -0.05277 -0.00612 135 3PZ -0.01072 0.07212 -0.03810 -0.02400 -0.02728 71 72 73 74 75 (T1)--V (T1)--V (T1)--V (A1)--V (T2)--V Eigenvalues -- 1.30285 1.30285 1.30285 1.58806 1.61871 1 1 N 1S 0.00000 0.00000 0.00000 -0.15018 0.00000 2 2S 0.00000 0.00000 0.00000 -2.38162 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.19284 6 3S 0.00000 0.00000 0.00000 7.07894 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.43238 10 4XX 0.00000 0.00000 0.00000 -0.22779 0.00000 11 4YY 0.00000 0.00000 0.00000 -0.22779 0.00000 12 4ZZ 0.00000 0.00000 0.00000 -0.22779 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.53556 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 0.00000 0.00000 0.04715 -0.00019 17 2S 0.00000 0.00000 0.00000 0.11321 -0.28457 18 2PX -0.09824 -0.09824 0.00000 0.20265 0.06895 19 2PY 0.00000 0.09824 -0.09824 0.20265 0.06895 20 2PZ 0.09824 0.00000 0.09824 0.20265 0.09786 21 3S 0.00000 0.00000 0.00000 -1.98592 0.59245 22 3PX 0.38944 0.38944 0.00000 0.32070 -0.22358 23 3PY 0.00000 -0.38944 0.38944 0.32070 -0.22358 24 3PZ -0.38944 0.00000 -0.38944 0.32070 -0.23507 25 4XX -0.30078 -0.30078 0.00000 0.00797 0.06145 26 4YY 0.00000 0.30078 -0.30078 0.00797 0.06145 27 4ZZ 0.30078 0.00000 0.30078 0.00797 -0.09584 28 4XY -0.04594 0.00000 -0.04594 -0.01662 0.17745 29 4XZ 0.00000 -0.04594 0.04594 -0.01662 0.14787 30 4YZ 0.04594 0.04594 0.00000 -0.01662 0.14787 31 3 H 1S -0.05039 0.00000 -0.05039 0.15679 0.04356 32 2S -0.21780 0.00000 -0.21780 0.19172 -0.06278 33 3PX -0.07460 -0.04301 -0.04310 0.01232 0.11428 34 3PY -0.04310 0.04301 -0.07460 0.01232 0.11428 35 3PZ -0.14037 0.00000 -0.14037 -0.00762 0.13010 36 4 H 1S 0.05039 0.05039 0.00000 0.15679 0.05642 37 2S 0.21780 0.21780 0.00000 0.19172 -0.06482 38 3PX 0.14037 0.14037 0.00000 -0.00762 -0.03027 39 3PY 0.04310 0.07460 -0.04301 0.01232 0.04003 40 3PZ 0.07460 0.04310 0.04301 0.01232 -0.01928 41 5 H 1S 0.00000 -0.05039 0.05039 0.15679 0.05642 42 2S 0.00000 -0.21780 0.21780 0.19172 -0.06482 43 3PX -0.04301 -0.07460 0.04310 0.01232 0.04003 44 3PY 0.00000 -0.14037 0.14037 -0.00762 -0.03027 45 3PZ 0.04301 -0.04310 0.07460 0.01232 -0.01928 46 6 C 1S 0.00000 0.00000 0.00000 0.04715 -0.00019 47 2S 0.00000 0.00000 0.00000 0.11321 -0.28457 48 2PX -0.09824 0.09824 0.00000 -0.20265 -0.06895 49 2PY 0.00000 -0.09824 -0.09824 -0.20265 -0.06895 50 2PZ -0.09824 0.00000 -0.09824 0.20265 0.09786 51 3S 0.00000 0.00000 0.00000 -1.98592 0.59245 52 3PX 0.38944 -0.38944 0.00000 -0.32070 0.22358 53 3PY 0.00000 0.38944 0.38944 -0.32070 0.22358 54 3PZ 0.38944 0.00000 0.38944 0.32070 -0.23507 55 4XX 0.30078 -0.30078 0.00000 0.00797 0.06145 56 4YY 0.00000 0.30078 0.30078 0.00797 0.06145 57 4ZZ -0.30078 0.00000 -0.30078 0.00797 -0.09584 58 4XY 0.04594 0.00000 0.04594 -0.01662 0.17745 59 4XZ 0.00000 0.04594 0.04594 0.01662 -0.14787 60 4YZ 0.04594 -0.04594 0.00000 0.01662 -0.14787 61 7 H 1S 0.00000 -0.05039 -0.05039 0.15679 0.05642 62 2S 0.00000 -0.21780 -0.21780 0.19172 -0.06482 63 3PX -0.04301 0.07460 0.04310 -0.01232 -0.04003 64 3PY 0.00000 0.14037 0.14037 0.00762 0.03027 65 3PZ -0.04301 -0.04310 -0.07460 0.01232 -0.01928 66 8 H 1S 0.05039 0.00000 0.05039 0.15679 0.04356 67 2S 0.21780 0.00000 0.21780 0.19172 -0.06278 68 3PX -0.07460 0.04301 -0.04310 -0.01232 -0.11428 69 3PY -0.04310 -0.04301 -0.07460 -0.01232 -0.11428 70 3PZ 0.14037 0.00000 0.14037 -0.00762 0.13010 71 9 H 1S -0.05039 0.05039 0.00000 0.15679 0.05642 72 2S -0.21780 0.21780 0.00000 0.19172 -0.06482 73 3PX 0.14037 -0.14037 0.00000 0.00762 0.03027 74 3PY 0.04310 -0.07460 -0.04301 -0.01232 -0.04003 75 3PZ -0.07460 0.04310 -0.04301 0.01232 -0.01928 76 10 C 1S 0.00000 0.00000 0.00000 0.04715 0.00019 77 2S 0.00000 0.00000 0.00000 0.11321 0.28457 78 2PX 0.09824 -0.09824 0.00000 -0.20265 0.06895 79 2PY 0.00000 -0.09824 0.09824 0.20265 -0.06895 80 2PZ -0.09824 0.00000 0.09824 -0.20265 0.09786 81 3S 0.00000 0.00000 0.00000 -1.98592 -0.59245 82 3PX -0.38944 0.38944 0.00000 -0.32070 -0.22358 83 3PY 0.00000 0.38944 -0.38944 0.32070 0.22358 84 3PZ 0.38944 0.00000 -0.38944 -0.32070 -0.23507 85 4XX -0.30078 0.30078 0.00000 0.00797 -0.06145 86 4YY 0.00000 -0.30078 0.30078 0.00797 -0.06145 87 4ZZ 0.30078 0.00000 -0.30078 0.00797 0.09584 88 4XY 0.04594 0.00000 -0.04594 0.01662 0.17745 89 4XZ 0.00000 0.04594 -0.04594 -0.01662 -0.14787 90 4YZ -0.04594 0.04594 0.00000 0.01662 0.14787 91 11 H 1S 0.05039 -0.05039 0.00000 0.15679 -0.05642 92 2S 0.21780 -0.21780 0.00000 0.19172 0.06482 93 3PX -0.14037 0.14037 0.00000 0.00762 -0.03027 94 3PY 0.04310 -0.07460 0.04301 0.01232 -0.04003 95 3PZ -0.07460 0.04310 0.04301 -0.01232 -0.01928 96 12 H 1S 0.00000 0.05039 -0.05039 0.15679 -0.05642 97 2S 0.00000 0.21780 -0.21780 0.19172 0.06482 98 3PX 0.04301 -0.07460 0.04310 -0.01232 0.04003 99 3PY 0.00000 0.14037 -0.14037 -0.00762 0.03027 100 3PZ -0.04301 -0.04310 0.07460 -0.01232 -0.01928 101 13 H 1S -0.05039 0.00000 0.05039 0.15679 -0.04356 102 2S -0.21780 0.00000 0.21780 0.19172 0.06278 103 3PX 0.07460 -0.04301 -0.04310 -0.01232 0.11428 104 3PY -0.04310 -0.04301 0.07460 0.01232 -0.11428 105 3PZ 0.14037 0.00000 -0.14037 0.00762 0.13010 106 14 C 1S 0.00000 0.00000 0.00000 0.04715 0.00019 107 2S 0.00000 0.00000 0.00000 0.11321 0.28457 108 2PX 0.09824 0.09824 0.00000 0.20265 -0.06895 109 2PY 0.00000 0.09824 0.09824 -0.20265 0.06895 110 2PZ 0.09824 0.00000 -0.09824 -0.20265 0.09786 111 3S 0.00000 0.00000 0.00000 -1.98592 -0.59245 112 3PX -0.38944 -0.38944 0.00000 0.32070 0.22358 113 3PY 0.00000 -0.38944 -0.38944 -0.32070 -0.22358 114 3PZ -0.38944 0.00000 0.38944 -0.32070 -0.23507 115 4XX 0.30078 0.30078 0.00000 0.00797 -0.06145 116 4YY 0.00000 -0.30078 -0.30078 0.00797 -0.06145 117 4ZZ -0.30078 0.00000 0.30078 0.00797 0.09584 118 4XY -0.04594 0.00000 0.04594 0.01662 0.17745 119 4XZ 0.00000 -0.04594 -0.04594 0.01662 0.14787 120 4YZ -0.04594 -0.04594 0.00000 -0.01662 -0.14787 121 15 H 1S 0.05039 0.00000 -0.05039 0.15679 -0.04356 122 2S 0.21780 0.00000 -0.21780 0.19172 0.06278 123 3PX 0.07460 0.04301 -0.04310 0.01232 -0.11428 124 3PY -0.04310 0.04301 0.07460 -0.01232 0.11428 125 3PZ -0.14037 0.00000 0.14037 0.00762 0.13010 126 16 H 1S -0.05039 -0.05039 0.00000 0.15679 -0.05642 127 2S -0.21780 -0.21780 0.00000 0.19172 0.06482 128 3PX -0.14037 -0.14037 0.00000 -0.00762 0.03027 129 3PY 0.04310 0.07460 0.04301 -0.01232 0.04003 130 3PZ 0.07460 0.04310 -0.04301 -0.01232 -0.01928 131 17 H 1S 0.00000 0.05039 0.05039 0.15679 -0.05642 132 2S 0.00000 0.21780 0.21780 0.19172 0.06482 133 3PX 0.04301 0.07460 0.04310 0.01232 -0.04003 134 3PY 0.00000 -0.14037 -0.14037 0.00762 -0.03027 135 3PZ 0.04301 -0.04310 -0.07460 -0.01232 -0.01928 76 77 78 79 80 (T2)--V (T2)--V (E)--V (E)--V (T2)--V Eigenvalues -- 1.61871 1.61871 1.63908 1.63908 1.69268 1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 -0.19284 0.00000 0.00000 0.00000 4 2PY -0.19284 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.58742 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 -0.43238 0.00000 0.00000 0.00000 8 3PY -0.43238 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 2.28074 10 4XX 0.00000 0.00000 -0.11442 0.65659 0.00000 11 4YY 0.00000 0.00000 -0.51142 -0.42739 0.00000 12 4ZZ 0.00000 0.00000 0.62584 -0.22921 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.13364 14 4XZ 0.53556 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.53556 0.00000 0.00000 0.00000 16 2 C 1S -0.00019 -0.00019 0.00000 0.00000 0.01083 17 2S -0.28457 -0.28457 0.00000 0.00000 -0.12503 18 2PX 0.06895 0.09786 0.00630 -0.03617 0.14884 19 2PY 0.09786 0.06895 0.02817 0.02354 0.14884 20 2PZ 0.06895 0.06895 -0.03447 0.01263 0.09131 21 3S 0.59245 0.59245 0.00000 0.00000 -0.76500 22 3PX -0.22358 -0.23507 0.01643 -0.09429 0.30057 23 3PY -0.23507 -0.22358 0.07344 0.06137 0.30057 24 3PZ -0.22358 -0.22358 -0.08987 0.03291 -0.38791 25 4XX 0.06145 -0.09584 -0.02443 0.14020 -0.14270 26 4YY -0.09584 0.06145 -0.10920 -0.09126 -0.14270 27 4ZZ 0.06145 0.06145 0.13363 -0.04894 0.32016 28 4XY 0.14787 0.14787 0.10843 -0.03971 0.14803 29 4XZ 0.17745 0.14787 -0.08860 -0.07405 0.00929 30 4YZ 0.14787 0.17745 -0.01982 0.11376 0.00929 31 3 H 1S 0.05642 0.05642 -0.19272 0.07058 -0.14369 32 2S -0.06482 -0.06482 0.09581 -0.03509 -0.05465 33 3PX 0.04003 -0.01928 -0.10772 0.06146 -0.07014 34 3PY -0.01928 0.04003 -0.12194 0.02265 -0.07014 35 3PZ -0.03027 -0.03027 -0.15147 0.05547 -0.10014 36 4 H 1S 0.05642 0.04356 0.03523 -0.20219 0.14464 37 2S -0.06482 -0.06278 -0.01752 0.10052 0.15915 38 3PX -0.03027 0.13010 0.02769 -0.15891 0.03460 39 3PY -0.01928 0.11428 0.00063 -0.12402 -0.00147 40 3PZ 0.04003 0.11428 0.04136 -0.11693 0.11767 41 5 H 1S 0.04356 0.05642 0.15748 0.13161 0.14464 42 2S -0.06278 -0.06482 -0.07829 -0.06543 0.15915 43 3PX 0.11428 -0.01928 0.08058 0.09428 -0.00147 44 3PY 0.13010 -0.03027 0.12378 0.10344 0.03460 45 3PZ 0.11428 0.04003 0.10709 0.06256 0.11767 46 6 C 1S 0.00019 0.00019 0.00000 0.00000 0.01083 47 2S 0.28457 0.28457 0.00000 0.00000 -0.12503 48 2PX 0.06895 0.09786 -0.00630 0.03617 -0.14884 49 2PY 0.09786 0.06895 -0.02817 -0.02354 -0.14884 50 2PZ -0.06895 -0.06895 -0.03447 0.01263 0.09131 51 3S -0.59245 -0.59245 0.00000 0.00000 -0.76500 52 3PX -0.22358 -0.23507 -0.01643 0.09429 -0.30057 53 3PY -0.23507 -0.22358 -0.07344 -0.06137 -0.30057 54 3PZ 0.22358 0.22358 -0.08987 0.03291 -0.38791 55 4XX -0.06145 0.09584 -0.02443 0.14020 -0.14270 56 4YY 0.09584 -0.06145 -0.10920 -0.09126 -0.14270 57 4ZZ -0.06145 -0.06145 0.13363 -0.04894 0.32016 58 4XY -0.14787 -0.14787 0.10843 -0.03971 0.14803 59 4XZ 0.17745 0.14787 0.08860 0.07405 -0.00929 60 4YZ 0.14787 0.17745 0.01982 -0.11376 -0.00929 61 7 H 1S -0.04356 -0.05642 0.15748 0.13161 0.14464 62 2S 0.06278 0.06482 -0.07829 -0.06543 0.15915 63 3PX 0.11428 -0.01928 -0.08058 -0.09428 0.00147 64 3PY 0.13010 -0.03027 -0.12378 -0.10344 -0.03460 65 3PZ -0.11428 -0.04003 0.10709 0.06256 0.11767 66 8 H 1S -0.05642 -0.05642 -0.19272 0.07058 -0.14369 67 2S 0.06482 0.06482 0.09581 -0.03509 -0.05465 68 3PX 0.04003 -0.01928 0.10772 -0.06146 0.07014 69 3PY -0.01928 0.04003 0.12194 -0.02265 0.07014 70 3PZ 0.03027 0.03027 -0.15147 0.05547 -0.10014 71 9 H 1S -0.05642 -0.04356 0.03523 -0.20219 0.14464 72 2S 0.06482 0.06278 -0.01752 0.10052 0.15915 73 3PX -0.03027 0.13010 -0.02769 0.15891 -0.03460 74 3PY -0.01928 0.11428 -0.00063 0.12402 0.00147 75 3PZ -0.04003 -0.11428 0.04136 -0.11693 0.11767 76 10 C 1S -0.00019 0.00019 0.00000 0.00000 -0.01083 77 2S -0.28457 0.28457 0.00000 0.00000 0.12503 78 2PX -0.06895 0.09786 -0.00630 0.03617 0.14884 79 2PY 0.09786 -0.06895 0.02817 0.02354 -0.14884 80 2PZ -0.06895 0.06895 0.03447 -0.01263 0.09131 81 3S 0.59245 -0.59245 0.00000 0.00000 0.76500 82 3PX 0.22358 -0.23507 -0.01643 0.09429 0.30057 83 3PY -0.23507 0.22358 0.07344 0.06137 -0.30057 84 3PZ 0.22358 -0.22358 0.08987 -0.03291 -0.38791 85 4XX 0.06145 0.09584 -0.02443 0.14020 0.14270 86 4YY -0.09584 -0.06145 -0.10920 -0.09126 0.14270 87 4ZZ 0.06145 -0.06145 0.13363 -0.04894 -0.32016 88 4XY -0.14787 0.14787 -0.10843 0.03971 0.14803 89 4XZ 0.17745 -0.14787 -0.08860 -0.07405 -0.00929 90 4YZ -0.14787 0.17745 0.01982 -0.11376 0.00929 91 11 H 1S 0.05642 -0.04356 0.03523 -0.20219 -0.14464 92 2S -0.06482 0.06278 -0.01752 0.10052 -0.15915 93 3PX 0.03027 0.13010 -0.02769 0.15891 0.03460 94 3PY -0.01928 -0.11428 0.00063 -0.12402 0.00147 95 3PZ -0.04003 0.11428 -0.04136 0.11693 0.11767 96 12 H 1S 0.04356 -0.05642 0.15748 0.13161 -0.14464 97 2S -0.06278 0.06482 -0.07829 -0.06543 -0.15915 98 3PX -0.11428 -0.01928 -0.08058 -0.09428 -0.00147 99 3PY 0.13010 0.03027 0.12378 0.10344 -0.03460 100 3PZ -0.11428 0.04003 -0.10709 -0.06256 0.11767 101 13 H 1S 0.05642 -0.05642 -0.19272 0.07058 0.14369 102 2S -0.06482 0.06482 0.09581 -0.03509 0.05465 103 3PX -0.04003 -0.01928 0.10772 -0.06146 -0.07014 104 3PY -0.01928 -0.04003 -0.12194 0.02265 0.07014 105 3PZ 0.03027 -0.03027 0.15147 -0.05547 -0.10014 106 14 C 1S 0.00019 -0.00019 0.00000 0.00000 -0.01083 107 2S 0.28457 -0.28457 0.00000 0.00000 0.12503 108 2PX -0.06895 0.09786 0.00630 -0.03617 -0.14884 109 2PY 0.09786 -0.06895 -0.02817 -0.02354 0.14884 110 2PZ 0.06895 -0.06895 0.03447 -0.01263 0.09131 111 3S -0.59245 0.59245 0.00000 0.00000 0.76500 112 3PX 0.22358 -0.23507 0.01643 -0.09429 -0.30057 113 3PY -0.23507 0.22358 -0.07344 -0.06137 0.30057 114 3PZ -0.22358 0.22358 0.08987 -0.03291 -0.38791 115 4XX -0.06145 -0.09584 -0.02443 0.14020 0.14270 116 4YY 0.09584 0.06145 -0.10920 -0.09126 0.14270 117 4ZZ -0.06145 0.06145 0.13363 -0.04894 -0.32016 118 4XY 0.14787 -0.14787 -0.10843 0.03971 0.14803 119 4XZ 0.17745 -0.14787 0.08860 0.07405 0.00929 120 4YZ -0.14787 0.17745 -0.01982 0.11376 -0.00929 121 15 H 1S -0.05642 0.05642 -0.19272 0.07058 0.14369 122 2S 0.06482 -0.06482 0.09581 -0.03509 0.05465 123 3PX -0.04003 -0.01928 -0.10772 0.06146 0.07014 124 3PY -0.01928 -0.04003 0.12194 -0.02265 -0.07014 125 3PZ -0.03027 0.03027 0.15147 -0.05547 -0.10014 126 16 H 1S -0.05642 0.04356 0.03523 -0.20219 -0.14464 127 2S 0.06482 -0.06278 -0.01752 0.10052 -0.15915 128 3PX 0.03027 0.13010 0.02769 -0.15891 -0.03460 129 3PY -0.01928 -0.11428 -0.00063 0.12402 -0.00147 130 3PZ 0.04003 -0.11428 -0.04136 0.11693 0.11767 131 17 H 1S -0.04356 0.05642 0.15748 0.13161 -0.14464 132 2S 0.06278 -0.06482 -0.07829 -0.06543 -0.15915 133 3PX -0.11428 -0.01928 0.08058 0.09428 0.00147 134 3PY 0.13010 0.03027 -0.12378 -0.10344 0.03460 135 3PZ 0.11428 -0.04003 -0.10709 -0.06256 0.11767 81 82 83 84 85 (T2)--V (T2)--V (T1)--V (T1)--V (T1)--V Eigenvalues -- 1.69268 1.69268 1.82221 1.82221 1.82221 1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 -0.58742 0.00000 0.00000 0.00000 4 2PY -0.58742 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 2.28074 0.00000 0.00000 0.00000 8 3PY 2.28074 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 11 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.13364 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.13364 0.00000 0.00000 0.00000 16 2 C 1S 0.01083 0.01083 0.00000 0.00000 0.00000 17 2S -0.12503 -0.12503 0.00000 0.00000 0.00000 18 2PX 0.14884 0.09131 0.00000 0.03938 0.03938 19 2PY 0.09131 0.14884 0.03938 -0.03938 0.00000 20 2PZ 0.14884 0.14884 -0.03938 0.00000 -0.03938 21 3S -0.76500 -0.76500 0.00000 0.00000 0.00000 22 3PX 0.30057 -0.38791 0.00000 -0.20900 -0.20900 23 3PY -0.38791 0.30057 -0.20900 0.20900 0.00000 24 3PZ 0.30057 0.30057 0.20900 0.00000 0.20900 25 4XX -0.14270 0.32016 0.00000 0.02548 0.02548 26 4YY 0.32016 -0.14270 0.02548 -0.02548 0.00000 27 4ZZ -0.14270 -0.14270 -0.02548 0.00000 -0.02548 28 4XY 0.00929 0.00929 -0.11337 0.00000 -0.11337 29 4XZ 0.14803 0.00929 0.11337 -0.11337 0.00000 30 4YZ 0.00929 0.14803 0.00000 0.11337 0.11337 31 3 H 1S 0.14464 0.14464 0.12263 0.00000 0.12263 32 2S 0.15915 0.15915 0.06867 0.00000 0.06867 33 3PX -0.00147 0.11767 0.18759 0.22337 -0.13559 34 3PY 0.11767 -0.00147 -0.13559 -0.22337 0.18759 35 3PZ 0.03460 0.03460 -0.06279 0.00000 -0.06279 36 4 H 1S 0.14464 -0.14369 0.00000 -0.12263 -0.12263 37 2S 0.15915 -0.05465 0.00000 -0.06867 -0.06867 38 3PX 0.03460 -0.10014 0.00000 0.06279 0.06279 39 3PY 0.11767 -0.07014 0.22337 0.13559 -0.18759 40 3PZ -0.00147 -0.07014 -0.22337 -0.18759 0.13559 41 5 H 1S -0.14369 0.14464 -0.12263 0.12263 0.00000 42 2S -0.05465 0.15915 -0.06867 0.06867 0.00000 43 3PX -0.07014 0.11767 -0.18759 -0.13559 0.22337 44 3PY -0.10014 0.03460 0.06279 -0.06279 0.00000 45 3PZ -0.07014 -0.00147 0.13559 0.18759 -0.22337 46 6 C 1S -0.01083 -0.01083 0.00000 0.00000 0.00000 47 2S 0.12503 0.12503 0.00000 0.00000 0.00000 48 2PX 0.14884 0.09131 0.00000 -0.03938 0.03938 49 2PY 0.09131 0.14884 0.03938 0.03938 0.00000 50 2PZ -0.14884 -0.14884 0.03938 0.00000 0.03938 51 3S 0.76500 0.76500 0.00000 0.00000 0.00000 52 3PX 0.30057 -0.38791 0.00000 0.20900 -0.20900 53 3PY -0.38791 0.30057 -0.20900 -0.20900 0.00000 54 3PZ -0.30057 -0.30057 -0.20900 0.00000 -0.20900 55 4XX 0.14270 -0.32016 0.00000 0.02548 -0.02548 56 4YY -0.32016 0.14270 -0.02548 -0.02548 0.00000 57 4ZZ 0.14270 0.14270 0.02548 0.00000 0.02548 58 4XY -0.00929 -0.00929 0.11337 0.00000 0.11337 59 4XZ 0.14803 0.00929 0.11337 0.11337 0.00000 60 4YZ 0.00929 0.14803 0.00000 -0.11337 0.11337 61 7 H 1S 0.14369 -0.14464 0.12263 0.12263 0.00000 62 2S 0.05465 -0.15915 0.06867 0.06867 0.00000 63 3PX -0.07014 0.11767 -0.18759 0.13559 0.22337 64 3PY -0.10014 0.03460 0.06279 0.06279 0.00000 65 3PZ 0.07014 0.00147 -0.13559 0.18759 0.22337 66 8 H 1S -0.14464 -0.14464 -0.12263 0.00000 -0.12263 67 2S -0.15915 -0.15915 -0.06867 0.00000 -0.06867 68 3PX -0.00147 0.11767 0.18759 -0.22337 -0.13559 69 3PY 0.11767 -0.00147 -0.13559 0.22337 0.18759 70 3PZ -0.03460 -0.03460 0.06279 0.00000 0.06279 71 9 H 1S -0.14464 0.14369 0.00000 -0.12263 0.12263 72 2S -0.15915 0.05465 0.00000 -0.06867 0.06867 73 3PX 0.03460 -0.10014 0.00000 -0.06279 0.06279 74 3PY 0.11767 -0.07014 0.22337 -0.13559 -0.18759 75 3PZ 0.00147 0.07014 0.22337 -0.18759 -0.13559 76 10 C 1S 0.01083 -0.01083 0.00000 0.00000 0.00000 77 2S -0.12503 0.12503 0.00000 0.00000 0.00000 78 2PX -0.14884 0.09131 0.00000 0.03938 -0.03938 79 2PY 0.09131 -0.14884 -0.03938 0.03938 0.00000 80 2PZ -0.14884 0.14884 -0.03938 0.00000 0.03938 81 3S -0.76500 0.76500 0.00000 0.00000 0.00000 82 3PX -0.30057 -0.38791 0.00000 -0.20900 0.20900 83 3PY -0.38791 -0.30057 0.20900 -0.20900 0.00000 84 3PZ -0.30057 0.30057 0.20900 0.00000 -0.20900 85 4XX -0.14270 -0.32016 0.00000 -0.02548 0.02548 86 4YY 0.32016 0.14270 -0.02548 0.02548 0.00000 87 4ZZ -0.14270 0.14270 0.02548 0.00000 -0.02548 88 4XY -0.00929 0.00929 -0.11337 0.00000 0.11337 89 4XZ 0.14803 -0.00929 -0.11337 0.11337 0.00000 90 4YZ -0.00929 0.14803 0.00000 0.11337 -0.11337 91 11 H 1S 0.14464 0.14369 0.00000 0.12263 -0.12263 92 2S 0.15915 0.05465 0.00000 0.06867 -0.06867 93 3PX -0.03460 -0.10014 0.00000 0.06279 -0.06279 94 3PY 0.11767 0.07014 -0.22337 -0.13559 -0.18759 95 3PZ 0.00147 -0.07014 -0.22337 -0.18759 -0.13559 96 12 H 1S -0.14369 -0.14464 0.12263 -0.12263 0.00000 97 2S -0.05465 -0.15915 0.06867 -0.06867 0.00000 98 3PX 0.07014 0.11767 -0.18759 -0.13559 -0.22337 99 3PY -0.10014 -0.03460 -0.06279 0.06279 0.00000 100 3PZ 0.07014 -0.00147 0.13559 0.18759 0.22337 101 13 H 1S 0.14464 -0.14464 -0.12263 0.00000 0.12263 102 2S 0.15915 -0.15915 -0.06867 0.00000 0.06867 103 3PX 0.00147 0.11767 0.18759 0.22337 0.13559 104 3PY 0.11767 0.00147 0.13559 0.22337 0.18759 105 3PZ -0.03460 0.03460 -0.06279 0.00000 0.06279 106 14 C 1S -0.01083 0.01083 0.00000 0.00000 0.00000 107 2S 0.12503 -0.12503 0.00000 0.00000 0.00000 108 2PX -0.14884 0.09131 0.00000 -0.03938 -0.03938 109 2PY 0.09131 -0.14884 -0.03938 -0.03938 0.00000 110 2PZ 0.14884 -0.14884 0.03938 0.00000 -0.03938 111 3S 0.76500 -0.76500 0.00000 0.00000 0.00000 112 3PX -0.30057 -0.38791 0.00000 0.20900 0.20900 113 3PY -0.38791 -0.30057 0.20900 0.20900 0.00000 114 3PZ 0.30057 -0.30057 -0.20900 0.00000 0.20900 115 4XX 0.14270 0.32016 0.00000 -0.02548 -0.02548 116 4YY -0.32016 -0.14270 0.02548 0.02548 0.00000 117 4ZZ 0.14270 -0.14270 -0.02548 0.00000 0.02548 118 4XY 0.00929 -0.00929 0.11337 0.00000 -0.11337 119 4XZ 0.14803 -0.00929 -0.11337 -0.11337 0.00000 120 4YZ -0.00929 0.14803 0.00000 -0.11337 -0.11337 121 15 H 1S -0.14464 0.14464 0.12263 0.00000 -0.12263 122 2S -0.15915 0.15915 0.06867 0.00000 -0.06867 123 3PX 0.00147 0.11767 0.18759 -0.22337 0.13559 124 3PY 0.11767 0.00147 0.13559 -0.22337 0.18759 125 3PZ 0.03460 -0.03460 0.06279 0.00000 -0.06279 126 16 H 1S -0.14464 -0.14369 0.00000 0.12263 0.12263 127 2S -0.15915 -0.05465 0.00000 0.06867 0.06867 128 3PX -0.03460 -0.10014 0.00000 -0.06279 -0.06279 129 3PY 0.11767 0.07014 -0.22337 0.13559 -0.18759 130 3PZ -0.00147 0.07014 0.22337 -0.18759 0.13559 131 17 H 1S 0.14369 0.14464 -0.12263 -0.12263 0.00000 132 2S 0.05465 0.15915 -0.06867 -0.06867 0.00000 133 3PX 0.07014 0.11767 -0.18759 0.13559 -0.22337 134 3PY -0.10014 -0.03460 -0.06279 -0.06279 0.00000 135 3PZ -0.07014 0.00147 -0.13559 0.18759 -0.22337 86 87 88 89 90 (A2)--V (T2)--V (T2)--V (T2)--V (A1)--V Eigenvalues -- 1.83656 1.86841 1.86841 1.86841 1.90597 1 1 N 1S 0.00000 0.00000 0.00000 0.00000 -0.20269 2 2S 0.00000 0.00000 0.00000 0.00000 -0.43704 3 2PX 0.00000 0.00000 0.00000 -0.16955 0.00000 4 2PY 0.00000 -0.16955 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.16955 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 4.27910 7 3PX 0.00000 0.00000 0.00000 0.51102 0.00000 8 3PY 0.00000 0.51102 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.51102 0.00000 0.00000 10 4XX 0.00000 0.00000 0.00000 0.00000 -0.23404 11 4YY 0.00000 0.00000 0.00000 0.00000 -0.23404 12 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.23404 13 4XY 0.00000 0.00000 0.01257 0.00000 0.00000 14 4XZ 0.00000 0.01257 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.01257 0.00000 16 2 C 1S 0.00000 0.01500 0.01500 0.01500 0.01774 17 2S 0.00000 -0.01664 -0.01664 -0.01664 0.04384 18 2PX 0.00000 0.07091 0.07091 -0.05176 0.07744 19 2PY 0.00000 -0.05176 0.07091 0.07091 0.07744 20 2PZ 0.00000 0.07091 -0.05176 0.07091 0.07744 21 3S 0.00000 -0.28305 -0.28305 -0.28305 -0.97716 22 3PX 0.00000 -0.02960 -0.02960 0.24745 0.37589 23 3PY 0.00000 0.24745 -0.02960 -0.02960 0.37589 24 3PZ 0.00000 -0.02960 0.24745 -0.02960 0.37589 25 4XX 0.00000 -0.02136 -0.02136 0.11282 -0.01859 26 4YY 0.00000 0.11282 -0.02136 -0.02136 -0.01859 27 4ZZ 0.00000 -0.02136 0.11282 -0.02136 -0.01859 28 4XY 0.00000 0.18685 -0.22293 0.18685 -0.27731 29 4XZ 0.00000 -0.22293 0.18685 0.18685 -0.27731 30 4YZ 0.00000 0.18685 0.18685 -0.22293 -0.27731 31 3 H 1S 0.00000 -0.08563 0.29842 -0.08563 -0.04240 32 2S 0.00000 -0.01641 -0.03109 -0.01641 0.09732 33 3PX 0.20555 0.04265 0.03660 -0.07158 -0.08700 34 3PY -0.20555 -0.07158 0.03660 0.04265 -0.08700 35 3PZ 0.00000 0.08939 -0.22242 0.08939 -0.05743 36 4 H 1S 0.00000 -0.08563 -0.08563 0.29842 -0.04240 37 2S 0.00000 -0.01641 -0.01641 -0.03109 0.09732 38 3PX 0.00000 0.08939 0.08939 -0.22242 -0.05743 39 3PY 0.20555 -0.07158 0.04265 0.03660 -0.08700 40 3PZ -0.20555 0.04265 -0.07158 0.03660 -0.08700 41 5 H 1S 0.00000 0.29842 -0.08563 -0.08563 -0.04240 42 2S 0.00000 -0.03109 -0.01641 -0.01641 0.09732 43 3PX -0.20555 0.03660 0.04265 -0.07158 -0.08700 44 3PY 0.00000 -0.22242 0.08939 0.08939 -0.05743 45 3PZ 0.20555 0.03660 -0.07158 0.04265 -0.08700 46 6 C 1S 0.00000 -0.01500 0.01500 -0.01500 0.01774 47 2S 0.00000 0.01664 -0.01664 0.01664 0.04384 48 2PX 0.00000 0.07091 -0.07091 -0.05176 -0.07744 49 2PY 0.00000 -0.05176 -0.07091 0.07091 -0.07744 50 2PZ 0.00000 -0.07091 -0.05176 -0.07091 0.07744 51 3S 0.00000 0.28305 -0.28305 0.28305 -0.97716 52 3PX 0.00000 -0.02960 0.02960 0.24745 -0.37589 53 3PY 0.00000 0.24745 0.02960 -0.02960 -0.37589 54 3PZ 0.00000 0.02960 0.24745 0.02960 0.37589 55 4XX 0.00000 0.02136 -0.02136 -0.11282 -0.01859 56 4YY 0.00000 -0.11282 -0.02136 0.02136 -0.01859 57 4ZZ 0.00000 0.02136 0.11282 0.02136 -0.01859 58 4XY 0.00000 -0.18685 -0.22293 -0.18685 -0.27731 59 4XZ 0.00000 -0.22293 -0.18685 0.18685 0.27731 60 4YZ 0.00000 0.18685 -0.18685 -0.22293 0.27731 61 7 H 1S 0.00000 -0.29842 -0.08563 0.08563 -0.04240 62 2S 0.00000 0.03109 -0.01641 0.01641 0.09732 63 3PX 0.20555 0.03660 -0.04265 -0.07158 0.08700 64 3PY 0.00000 -0.22242 -0.08939 0.08939 0.05743 65 3PZ 0.20555 -0.03660 -0.07158 -0.04265 -0.08700 66 8 H 1S 0.00000 0.08563 0.29842 0.08563 -0.04240 67 2S 0.00000 0.01641 -0.03109 0.01641 0.09732 68 3PX -0.20555 0.04265 -0.03660 -0.07158 0.08700 69 3PY 0.20555 -0.07158 -0.03660 0.04265 0.08700 70 3PZ 0.00000 -0.08939 -0.22242 -0.08939 -0.05743 71 9 H 1S 0.00000 0.08563 -0.08563 -0.29842 -0.04240 72 2S 0.00000 0.01641 -0.01641 0.03109 0.09732 73 3PX 0.00000 0.08939 -0.08939 -0.22242 0.05743 74 3PY -0.20555 -0.07158 -0.04265 0.03660 0.08700 75 3PZ -0.20555 -0.04265 -0.07158 -0.03660 -0.08700 76 10 C 1S 0.00000 0.01500 -0.01500 -0.01500 0.01774 77 2S 0.00000 -0.01664 0.01664 0.01664 0.04384 78 2PX 0.00000 -0.07091 0.07091 -0.05176 -0.07744 79 2PY 0.00000 -0.05176 -0.07091 -0.07091 0.07744 80 2PZ 0.00000 -0.07091 -0.05176 0.07091 -0.07744 81 3S 0.00000 -0.28305 0.28305 0.28305 -0.97716 82 3PX 0.00000 0.02960 -0.02960 0.24745 -0.37589 83 3PY 0.00000 0.24745 0.02960 0.02960 0.37589 84 3PZ 0.00000 0.02960 0.24745 -0.02960 -0.37589 85 4XX 0.00000 -0.02136 0.02136 -0.11282 -0.01859 86 4YY 0.00000 0.11282 0.02136 0.02136 -0.01859 87 4ZZ 0.00000 -0.02136 -0.11282 0.02136 -0.01859 88 4XY 0.00000 -0.18685 -0.22293 0.18685 0.27731 89 4XZ 0.00000 -0.22293 -0.18685 -0.18685 -0.27731 90 4YZ 0.00000 -0.18685 0.18685 -0.22293 0.27731 91 11 H 1S 0.00000 -0.08563 0.08563 -0.29842 -0.04240 92 2S 0.00000 -0.01641 0.01641 0.03109 0.09732 93 3PX 0.00000 -0.08939 0.08939 -0.22242 0.05743 94 3PY 0.20555 -0.07158 -0.04265 -0.03660 -0.08700 95 3PZ 0.20555 -0.04265 -0.07158 0.03660 0.08700 96 12 H 1S 0.00000 0.29842 0.08563 0.08563 -0.04240 97 2S 0.00000 -0.03109 0.01641 0.01641 0.09732 98 3PX 0.20555 -0.03660 0.04265 -0.07158 0.08700 99 3PY 0.00000 -0.22242 -0.08939 -0.08939 -0.05743 100 3PZ -0.20555 -0.03660 -0.07158 0.04265 0.08700 101 13 H 1S 0.00000 -0.08563 -0.29842 0.08563 -0.04240 102 2S 0.00000 -0.01641 0.03109 0.01641 0.09732 103 3PX -0.20555 -0.04265 0.03660 -0.07158 0.08700 104 3PY -0.20555 -0.07158 -0.03660 -0.04265 -0.08700 105 3PZ 0.00000 -0.08939 -0.22242 0.08939 0.05743 106 14 C 1S 0.00000 -0.01500 -0.01500 0.01500 0.01774 107 2S 0.00000 0.01664 0.01664 -0.01664 0.04384 108 2PX 0.00000 -0.07091 -0.07091 -0.05176 0.07744 109 2PY 0.00000 -0.05176 0.07091 -0.07091 -0.07744 110 2PZ 0.00000 0.07091 -0.05176 -0.07091 -0.07744 111 3S 0.00000 0.28305 0.28305 -0.28305 -0.97716 112 3PX 0.00000 0.02960 0.02960 0.24745 0.37589 113 3PY 0.00000 0.24745 -0.02960 0.02960 -0.37589 114 3PZ 0.00000 -0.02960 0.24745 0.02960 -0.37589 115 4XX 0.00000 0.02136 0.02136 0.11282 -0.01859 116 4YY 0.00000 -0.11282 0.02136 -0.02136 -0.01859 117 4ZZ 0.00000 0.02136 -0.11282 -0.02136 -0.01859 118 4XY 0.00000 0.18685 -0.22293 -0.18685 0.27731 119 4XZ 0.00000 -0.22293 0.18685 -0.18685 0.27731 120 4YZ 0.00000 -0.18685 -0.18685 -0.22293 -0.27731 121 15 H 1S 0.00000 0.08563 -0.29842 -0.08563 -0.04240 122 2S 0.00000 0.01641 0.03109 -0.01641 0.09732 123 3PX 0.20555 -0.04265 -0.03660 -0.07158 -0.08700 124 3PY 0.20555 -0.07158 0.03660 -0.04265 0.08700 125 3PZ 0.00000 0.08939 -0.22242 -0.08939 0.05743 126 16 H 1S 0.00000 0.08563 0.08563 0.29842 -0.04240 127 2S 0.00000 0.01641 0.01641 -0.03109 0.09732 128 3PX 0.00000 -0.08939 -0.08939 -0.22242 -0.05743 129 3PY -0.20555 -0.07158 0.04265 -0.03660 0.08700 130 3PZ 0.20555 0.04265 -0.07158 -0.03660 0.08700 131 17 H 1S 0.00000 -0.29842 0.08563 -0.08563 -0.04240 132 2S 0.00000 0.03109 0.01641 -0.01641 0.09732 133 3PX -0.20555 -0.03660 -0.04265 -0.07158 -0.08700 134 3PY 0.00000 -0.22242 0.08939 -0.08939 0.05743 135 3PZ -0.20555 0.03660 -0.07158 -0.04265 0.08700 91 92 93 94 95 (T1)--V (T1)--V (T1)--V (E)--V (E)--V Eigenvalues -- 1.91310 1.91310 1.91310 1.92348 1.92348 1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 0.00000 0.00000 0.06315 0.06065 11 4YY 0.00000 0.00000 0.00000 -0.08410 0.02437 12 4ZZ 0.00000 0.00000 0.00000 0.02094 -0.08502 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 2S 0.00000 0.00000 0.00000 0.00000 0.00000 18 2PX -0.08107 -0.08107 0.00000 -0.06075 -0.05834 19 2PY 0.08107 0.00000 -0.08107 0.08090 -0.02344 20 2PZ 0.00000 0.08107 0.08107 -0.02015 0.08178 21 3S 0.00000 0.00000 0.00000 0.00000 0.00000 22 3PX 0.41576 0.41576 0.00000 0.17575 0.16877 23 3PY -0.41576 0.00000 0.41576 -0.23404 0.06782 24 3PZ 0.00000 -0.41576 -0.41576 0.05829 -0.23659 25 4XX -0.06992 -0.06992 0.00000 -0.04676 -0.04491 26 4YY 0.06992 0.00000 -0.06992 0.06227 -0.01805 27 4ZZ 0.00000 0.06992 0.06992 -0.01551 0.06295 28 4XY 0.00000 0.21437 0.21437 -0.05139 0.20861 29 4XZ 0.21437 0.00000 -0.21437 0.20636 -0.05980 30 4YZ -0.21437 -0.21437 0.00000 -0.15497 -0.14881 31 3 H 1S 0.00000 -0.29293 -0.29293 0.05318 -0.21587 32 2S 0.00000 -0.03582 -0.03582 0.00139 -0.00564 33 3PX 0.01724 -0.18183 0.08645 -0.11337 -0.03410 34 3PY -0.01724 0.08645 -0.18183 0.11623 0.02247 35 3PZ 0.00000 0.12250 0.12250 -0.06325 0.25675 36 4 H 1S 0.29293 0.29293 0.00000 0.16036 0.15399 37 2S 0.03582 0.03582 0.00000 0.00419 0.00403 38 3PX -0.12250 -0.12250 0.00000 -0.19073 -0.18315 39 3PY 0.18183 -0.08645 0.01724 0.08621 -0.08113 40 3PZ -0.08645 0.18183 -0.01724 -0.07757 0.08943 41 5 H 1S -0.29293 0.00000 0.29293 -0.21354 0.06188 42 2S -0.03582 0.00000 0.03582 -0.00558 0.00162 43 3PX -0.18183 0.01724 -0.08645 -0.03866 -0.11189 44 3PY 0.12250 0.00000 -0.12250 0.25398 -0.07360 45 3PZ 0.08645 -0.01724 0.18183 0.02716 0.11523 46 6 C 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 0.08107 -0.08107 0.00000 0.06075 0.05834 49 2PY -0.08107 0.00000 -0.08107 -0.08090 0.02344 50 2PZ 0.00000 -0.08107 -0.08107 -0.02015 0.08178 51 3S 0.00000 0.00000 0.00000 0.00000 0.00000 52 3PX -0.41576 0.41576 0.00000 -0.17575 -0.16877 53 3PY 0.41576 0.00000 0.41576 0.23404 -0.06782 54 3PZ 0.00000 0.41576 0.41576 0.05829 -0.23659 55 4XX -0.06992 0.06992 0.00000 -0.04676 -0.04491 56 4YY 0.06992 0.00000 0.06992 0.06227 -0.01805 57 4ZZ 0.00000 -0.06992 -0.06992 -0.01551 0.06295 58 4XY 0.00000 -0.21437 -0.21437 -0.05139 0.20861 59 4XZ -0.21437 0.00000 -0.21437 -0.20636 0.05980 60 4YZ 0.21437 -0.21437 0.00000 0.15497 0.14881 61 7 H 1S -0.29293 0.00000 -0.29293 -0.21354 0.06188 62 2S -0.03582 0.00000 -0.03582 -0.00558 0.00162 63 3PX 0.18183 0.01724 -0.08645 0.03866 0.11189 64 3PY -0.12250 0.00000 -0.12250 -0.25398 0.07360 65 3PZ 0.08645 0.01724 -0.18183 0.02716 0.11523 66 8 H 1S 0.00000 0.29293 0.29293 0.05318 -0.21587 67 2S 0.00000 0.03582 0.03582 0.00139 -0.00564 68 3PX -0.01724 -0.18183 0.08645 0.11337 0.03410 69 3PY 0.01724 0.08645 -0.18183 -0.11623 -0.02247 70 3PZ 0.00000 -0.12250 -0.12250 -0.06325 0.25675 71 9 H 1S 0.29293 -0.29293 0.00000 0.16036 0.15399 72 2S 0.03582 -0.03582 0.00000 0.00419 0.00403 73 3PX 0.12250 -0.12250 0.00000 0.19073 0.18315 74 3PY -0.18183 -0.08645 0.01724 -0.08621 0.08113 75 3PZ -0.08645 -0.18183 0.01724 -0.07757 0.08943 76 10 C 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 -0.08107 0.08107 0.00000 0.06075 0.05834 79 2PY -0.08107 0.00000 0.08107 0.08090 -0.02344 80 2PZ 0.00000 -0.08107 0.08107 0.02015 -0.08178 81 3S 0.00000 0.00000 0.00000 0.00000 0.00000 82 3PX 0.41576 -0.41576 0.00000 -0.17575 -0.16877 83 3PY 0.41576 0.00000 -0.41576 -0.23404 0.06782 84 3PZ 0.00000 0.41576 -0.41576 -0.05829 0.23659 85 4XX 0.06992 -0.06992 0.00000 -0.04676 -0.04491 86 4YY -0.06992 0.00000 0.06992 0.06227 -0.01805 87 4ZZ 0.00000 0.06992 -0.06992 -0.01551 0.06295 88 4XY 0.00000 -0.21437 0.21437 0.05139 -0.20861 89 4XZ -0.21437 0.00000 0.21437 0.20636 -0.05980 90 4YZ -0.21437 0.21437 0.00000 0.15497 0.14881 91 11 H 1S -0.29293 0.29293 0.00000 0.16036 0.15399 92 2S -0.03582 0.03582 0.00000 0.00419 0.00403 93 3PX -0.12250 0.12250 0.00000 0.19073 0.18315 94 3PY -0.18183 -0.08645 -0.01724 0.08621 -0.08113 95 3PZ -0.08645 -0.18183 -0.01724 0.07757 -0.08943 96 12 H 1S 0.29293 0.00000 -0.29293 -0.21354 0.06188 97 2S 0.03582 0.00000 -0.03582 -0.00558 0.00162 98 3PX -0.18183 -0.01724 -0.08645 0.03866 0.11189 99 3PY -0.12250 0.00000 0.12250 0.25398 -0.07360 100 3PZ 0.08645 0.01724 0.18183 -0.02716 -0.11523 101 13 H 1S 0.00000 -0.29293 0.29293 0.05318 -0.21587 102 2S 0.00000 -0.03582 0.03582 0.00139 -0.00564 103 3PX 0.01724 0.18183 0.08645 0.11337 0.03410 104 3PY 0.01724 0.08645 0.18183 0.11623 0.02247 105 3PZ 0.00000 -0.12250 0.12250 0.06325 -0.25675 106 14 C 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 0.08107 0.08107 0.00000 -0.06075 -0.05834 109 2PY 0.08107 0.00000 0.08107 -0.08090 0.02344 110 2PZ 0.00000 0.08107 -0.08107 0.02015 -0.08178 111 3S 0.00000 0.00000 0.00000 0.00000 0.00000 112 3PX -0.41576 -0.41576 0.00000 0.17575 0.16877 113 3PY -0.41576 0.00000 -0.41576 0.23404 -0.06782 114 3PZ 0.00000 -0.41576 0.41576 -0.05829 0.23659 115 4XX 0.06992 0.06992 0.00000 -0.04676 -0.04491 116 4YY -0.06992 0.00000 -0.06992 0.06227 -0.01805 117 4ZZ 0.00000 -0.06992 0.06992 -0.01551 0.06295 118 4XY 0.00000 0.21437 -0.21437 0.05139 -0.20861 119 4XZ 0.21437 0.00000 0.21437 -0.20636 0.05980 120 4YZ 0.21437 0.21437 0.00000 -0.15497 -0.14881 121 15 H 1S 0.00000 0.29293 -0.29293 0.05318 -0.21587 122 2S 0.00000 0.03582 -0.03582 0.00139 -0.00564 123 3PX -0.01724 0.18183 0.08645 -0.11337 -0.03410 124 3PY -0.01724 0.08645 0.18183 -0.11623 -0.02247 125 3PZ 0.00000 0.12250 -0.12250 0.06325 -0.25675 126 16 H 1S -0.29293 -0.29293 0.00000 0.16036 0.15399 127 2S -0.03582 -0.03582 0.00000 0.00419 0.00403 128 3PX 0.12250 0.12250 0.00000 -0.19073 -0.18315 129 3PY 0.18183 -0.08645 -0.01724 -0.08621 0.08113 130 3PZ -0.08645 0.18183 0.01724 0.07757 -0.08943 131 17 H 1S 0.29293 0.00000 0.29293 -0.21354 0.06188 132 2S 0.03582 0.00000 0.03582 -0.00558 0.00162 133 3PX 0.18183 -0.01724 -0.08645 -0.03866 -0.11189 134 3PY 0.12250 0.00000 0.12250 -0.25398 0.07360 135 3PZ 0.08645 -0.01724 -0.18183 -0.02716 -0.11523 96 97 98 99 100 (T2)--V (T2)--V (T2)--V (T1)--V (T1)--V Eigenvalues -- 2.10498 2.10498 2.10498 2.21825 2.21825 1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.03731 0.00000 0.00000 4 2PY 0.00000 0.03731 0.00000 0.00000 0.00000 5 2PZ 0.03731 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 1.48524 0.00000 0.00000 8 3PY 0.00000 1.48524 0.00000 0.00000 0.00000 9 3PZ 1.48524 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 11 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4XY 0.45545 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.45545 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.45545 0.00000 0.00000 16 2 C 1S 0.02155 0.02155 0.02155 0.00000 0.00000 17 2S -0.15401 -0.15401 -0.15401 0.00000 0.00000 18 2PX 0.12187 0.12187 0.04280 -0.02473 -0.02473 19 2PY 0.12187 0.04280 0.12187 0.02473 0.00000 20 2PZ 0.04280 0.12187 0.12187 0.00000 0.02473 21 3S -0.46433 -0.46433 -0.46433 0.00000 0.00000 22 3PX 0.38648 0.38648 0.04491 0.36636 0.36636 23 3PY 0.38648 0.04491 0.38648 -0.36636 0.00000 24 3PZ 0.04491 0.38648 0.38648 0.00000 -0.36636 25 4XX -0.11203 -0.11203 0.24769 -0.20749 -0.20749 26 4YY -0.11203 0.24769 -0.11203 0.20749 0.00000 27 4ZZ 0.24769 -0.11203 -0.11203 0.00000 0.20749 28 4XY -0.21915 -0.06258 -0.06258 0.00000 -0.14451 29 4XZ -0.06258 -0.21915 -0.06258 -0.14451 0.00000 30 4YZ -0.06258 -0.06258 -0.21915 0.14451 0.14451 31 3 H 1S -0.01193 -0.01158 -0.01158 0.00000 0.03245 32 2S -0.16260 0.04343 0.04343 0.00000 -0.31585 33 3PX 0.05824 -0.22433 -0.06533 -0.11904 0.09616 34 3PY 0.05824 -0.06533 -0.22433 0.11904 0.20772 35 3PZ 0.07210 -0.16425 -0.16425 0.00000 0.22237 36 4 H 1S -0.01158 -0.01158 -0.01193 -0.03245 -0.03245 37 2S 0.04343 0.04343 -0.16260 0.31585 0.31585 38 3PX -0.16425 -0.16425 0.07210 -0.22237 -0.22237 39 3PY -0.22433 -0.06533 0.05824 -0.09616 -0.20772 40 3PZ -0.06533 -0.22433 0.05824 -0.20772 -0.09616 41 5 H 1S -0.01158 -0.01193 -0.01158 0.03245 0.00000 42 2S 0.04343 -0.16260 0.04343 -0.31585 0.00000 43 3PX -0.22433 0.05824 -0.06533 0.09616 -0.11904 44 3PY -0.16425 0.07210 -0.16425 0.22237 0.00000 45 3PZ -0.06533 0.05824 -0.22433 0.20772 0.11904 46 6 C 1S 0.02155 -0.02155 -0.02155 0.00000 0.00000 47 2S -0.15401 0.15401 0.15401 0.00000 0.00000 48 2PX -0.12187 0.12187 0.04280 0.02473 -0.02473 49 2PY -0.12187 0.04280 0.12187 -0.02473 0.00000 50 2PZ 0.04280 -0.12187 -0.12187 0.00000 -0.02473 51 3S -0.46433 0.46433 0.46433 0.00000 0.00000 52 3PX -0.38648 0.38648 0.04491 -0.36636 0.36636 53 3PY -0.38648 0.04491 0.38648 0.36636 0.00000 54 3PZ 0.04491 -0.38648 -0.38648 0.00000 0.36636 55 4XX -0.11203 0.11203 -0.24769 -0.20749 0.20749 56 4YY -0.11203 -0.24769 0.11203 0.20749 0.00000 57 4ZZ 0.24769 0.11203 0.11203 0.00000 -0.20749 58 4XY -0.21915 0.06258 0.06258 0.00000 0.14451 59 4XZ 0.06258 -0.21915 -0.06258 0.14451 0.00000 60 4YZ 0.06258 -0.06258 -0.21915 -0.14451 0.14451 61 7 H 1S -0.01158 0.01193 0.01158 0.03245 0.00000 62 2S 0.04343 0.16260 -0.04343 -0.31585 0.00000 63 3PX 0.22433 0.05824 -0.06533 -0.09616 -0.11904 64 3PY 0.16425 0.07210 -0.16425 -0.22237 0.00000 65 3PZ -0.06533 -0.05824 0.22433 0.20772 -0.11904 66 8 H 1S -0.01193 0.01158 0.01158 0.00000 -0.03245 67 2S -0.16260 -0.04343 -0.04343 0.00000 0.31585 68 3PX -0.05824 -0.22433 -0.06533 0.11904 0.09616 69 3PY -0.05824 -0.06533 -0.22433 -0.11904 0.20772 70 3PZ 0.07210 0.16425 0.16425 0.00000 -0.22237 71 9 H 1S -0.01158 0.01158 0.01193 -0.03245 0.03245 72 2S 0.04343 -0.04343 0.16260 0.31585 -0.31585 73 3PX 0.16425 -0.16425 0.07210 0.22237 -0.22237 74 3PY 0.22433 -0.06533 0.05824 0.09616 -0.20772 75 3PZ -0.06533 0.22433 -0.05824 -0.20772 0.09616 76 10 C 1S -0.02155 0.02155 -0.02155 0.00000 0.00000 77 2S 0.15401 -0.15401 0.15401 0.00000 0.00000 78 2PX 0.12187 -0.12187 0.04280 -0.02473 0.02473 79 2PY -0.12187 0.04280 -0.12187 -0.02473 0.00000 80 2PZ 0.04280 -0.12187 0.12187 0.00000 -0.02473 81 3S 0.46433 -0.46433 0.46433 0.00000 0.00000 82 3PX 0.38648 -0.38648 0.04491 0.36636 -0.36636 83 3PY -0.38648 0.04491 -0.38648 0.36636 0.00000 84 3PZ 0.04491 -0.38648 0.38648 0.00000 0.36636 85 4XX 0.11203 -0.11203 -0.24769 0.20749 -0.20749 86 4YY 0.11203 0.24769 0.11203 -0.20749 0.00000 87 4ZZ -0.24769 -0.11203 0.11203 0.00000 0.20749 88 4XY -0.21915 0.06258 -0.06258 0.00000 0.14451 89 4XZ 0.06258 -0.21915 0.06258 0.14451 0.00000 90 4YZ -0.06258 0.06258 -0.21915 0.14451 -0.14451 91 11 H 1S 0.01158 -0.01158 0.01193 0.03245 -0.03245 92 2S -0.04343 0.04343 0.16260 -0.31585 0.31585 93 3PX -0.16425 0.16425 0.07210 -0.22237 0.22237 94 3PY 0.22433 -0.06533 -0.05824 0.09616 -0.20772 95 3PZ -0.06533 0.22433 0.05824 -0.20772 0.09616 96 12 H 1S 0.01158 -0.01193 0.01158 -0.03245 0.00000 97 2S -0.04343 -0.16260 -0.04343 0.31585 0.00000 98 3PX -0.22433 -0.05824 -0.06533 0.09616 0.11904 99 3PY 0.16425 0.07210 0.16425 -0.22237 0.00000 100 3PZ -0.06533 -0.05824 -0.22433 0.20772 -0.11904 101 13 H 1S 0.01193 -0.01158 0.01158 0.00000 0.03245 102 2S 0.16260 0.04343 -0.04343 0.00000 -0.31585 103 3PX 0.05824 0.22433 -0.06533 -0.11904 -0.09616 104 3PY -0.05824 -0.06533 0.22433 -0.11904 0.20772 105 3PZ 0.07210 0.16425 -0.16425 0.00000 -0.22237 106 14 C 1S -0.02155 -0.02155 0.02155 0.00000 0.00000 107 2S 0.15401 0.15401 -0.15401 0.00000 0.00000 108 2PX -0.12187 -0.12187 0.04280 0.02473 0.02473 109 2PY 0.12187 0.04280 -0.12187 0.02473 0.00000 110 2PZ 0.04280 0.12187 -0.12187 0.00000 0.02473 111 3S 0.46433 0.46433 -0.46433 0.00000 0.00000 112 3PX -0.38648 -0.38648 0.04491 -0.36636 -0.36636 113 3PY 0.38648 0.04491 -0.38648 -0.36636 0.00000 114 3PZ 0.04491 0.38648 -0.38648 0.00000 -0.36636 115 4XX 0.11203 0.11203 0.24769 0.20749 0.20749 116 4YY 0.11203 -0.24769 -0.11203 -0.20749 0.00000 117 4ZZ -0.24769 0.11203 -0.11203 0.00000 -0.20749 118 4XY -0.21915 -0.06258 0.06258 0.00000 -0.14451 119 4XZ -0.06258 -0.21915 0.06258 -0.14451 0.00000 120 4YZ 0.06258 0.06258 -0.21915 -0.14451 -0.14451 121 15 H 1S 0.01193 0.01158 -0.01158 0.00000 -0.03245 122 2S 0.16260 -0.04343 0.04343 0.00000 0.31585 123 3PX -0.05824 0.22433 -0.06533 0.11904 -0.09616 124 3PY 0.05824 -0.06533 0.22433 0.11904 0.20772 125 3PZ 0.07210 -0.16425 0.16425 0.00000 0.22237 126 16 H 1S 0.01158 0.01158 -0.01193 0.03245 0.03245 127 2S -0.04343 -0.04343 -0.16260 -0.31585 -0.31585 128 3PX 0.16425 0.16425 0.07210 0.22237 0.22237 129 3PY -0.22433 -0.06533 -0.05824 -0.09616 -0.20772 130 3PZ -0.06533 -0.22433 -0.05824 -0.20772 -0.09616 131 17 H 1S 0.01158 0.01193 -0.01158 -0.03245 0.00000 132 2S -0.04343 0.16260 0.04343 0.31585 0.00000 133 3PX 0.22433 -0.05824 -0.06533 -0.09616 0.11904 134 3PY -0.16425 0.07210 0.16425 0.22237 0.00000 135 3PZ -0.06533 0.05824 0.22433 0.20772 0.11904 101 102 103 104 105 (T1)--V (E)--V (E)--V (T2)--V (T2)--V Eigenvalues -- 2.21825 2.40722 2.40722 2.44137 2.44137 1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 -0.08551 5 2PZ 0.00000 0.00000 0.00000 -0.08551 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 -0.71657 9 3PZ 0.00000 0.00000 0.00000 -0.71657 0.00000 10 4XX 0.00000 0.48380 -0.25529 0.00000 0.00000 11 4YY 0.00000 -0.46299 -0.29134 0.00000 0.00000 12 4ZZ 0.00000 -0.02081 0.54663 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 -0.60770 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 -0.60770 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 0.00000 0.00000 -0.03641 -0.03641 17 2S 0.00000 0.00000 0.00000 -0.36452 -0.36452 18 2PX 0.00000 -0.09113 0.04809 -0.04674 -0.04674 19 2PY -0.02473 0.08721 0.05487 -0.04674 -0.01292 20 2PZ 0.02473 0.00392 -0.10296 -0.01292 -0.04674 21 3S 0.00000 0.00000 0.00000 1.11351 1.11351 22 3PX 0.00000 -0.19869 0.10485 -0.18062 -0.18062 23 3PY 0.36636 0.19014 0.11965 -0.18062 -0.78750 24 3PZ -0.36636 0.00855 -0.22449 -0.78750 -0.18062 25 4XX 0.00000 -0.00179 0.00095 0.02577 0.02577 26 4YY -0.20749 0.00171 0.00108 0.02577 0.07457 27 4ZZ 0.20749 0.00008 -0.00202 0.07457 0.02577 28 4XY -0.14451 0.00763 -0.20031 -0.10554 0.11771 29 4XZ 0.14451 0.16966 0.10676 0.11771 -0.10554 30 4YZ 0.00000 -0.17728 0.09355 0.11771 0.11771 31 3 H 1S 0.03245 -0.00175 0.04600 -0.10594 -0.06199 32 2S -0.31585 0.01048 -0.27534 -0.30652 0.10726 33 3PX 0.20772 0.22999 0.13625 0.17867 -0.08730 34 3PY 0.09616 -0.23969 0.11837 0.17867 0.22210 35 3PZ 0.22237 -0.00072 0.01893 0.23145 0.08957 36 4 H 1S 0.00000 0.04071 -0.02148 -0.06199 -0.06199 37 2S 0.00000 -0.24369 0.12859 0.10726 0.10726 38 3PX 0.00000 0.01676 -0.00884 0.08957 0.08957 39 3PY -0.11904 0.00300 -0.26731 -0.08730 0.22210 40 3PZ 0.11904 0.22236 0.14839 0.22210 -0.08730 41 5 H 1S -0.03245 -0.03896 -0.02451 -0.06199 -0.10594 42 2S 0.31585 0.23321 0.14675 0.10726 -0.30652 43 3PX -0.20772 0.01733 -0.26676 -0.08730 0.17867 44 3PY -0.22237 -0.01603 -0.01009 0.08957 0.23145 45 3PZ -0.09616 -0.23299 0.13105 0.22210 0.17867 46 6 C 1S 0.00000 0.00000 0.00000 -0.03641 0.03641 47 2S 0.00000 0.00000 0.00000 -0.36452 0.36452 48 2PX 0.00000 0.09113 -0.04809 0.04674 -0.04674 49 2PY -0.02473 -0.08721 -0.05487 0.04674 -0.01292 50 2PZ -0.02473 0.00392 -0.10296 -0.01292 0.04674 51 3S 0.00000 0.00000 0.00000 1.11351 -1.11351 52 3PX 0.00000 0.19869 -0.10485 0.18062 -0.18062 53 3PY 0.36636 -0.19014 -0.11965 0.18062 -0.78750 54 3PZ 0.36636 0.00855 -0.22449 -0.78750 0.18062 55 4XX 0.00000 -0.00179 0.00095 0.02577 -0.02577 56 4YY 0.20749 0.00171 0.00108 0.02577 -0.07457 57 4ZZ -0.20749 0.00008 -0.00202 0.07457 -0.02577 58 4XY 0.14451 0.00763 -0.20031 -0.10554 -0.11771 59 4XZ 0.14451 -0.16966 -0.10676 -0.11771 -0.10554 60 4YZ 0.00000 0.17728 -0.09355 -0.11771 0.11771 61 7 H 1S 0.03245 -0.03896 -0.02451 -0.06199 0.10594 62 2S -0.31585 0.23321 0.14675 0.10726 0.30652 63 3PX -0.20772 -0.01733 0.26676 0.08730 0.17867 64 3PY -0.22237 0.01603 0.01009 -0.08957 0.23145 65 3PZ 0.09616 -0.23299 0.13105 0.22210 -0.17867 66 8 H 1S -0.03245 -0.00175 0.04600 -0.10594 0.06199 67 2S 0.31585 0.01048 -0.27534 -0.30652 -0.10726 68 3PX 0.20772 -0.22999 -0.13625 -0.17867 -0.08730 69 3PY 0.09616 0.23969 -0.11837 -0.17867 0.22210 70 3PZ -0.22237 -0.00072 0.01893 0.23145 -0.08957 71 9 H 1S 0.00000 0.04071 -0.02148 -0.06199 0.06199 72 2S 0.00000 -0.24369 0.12859 0.10726 -0.10726 73 3PX 0.00000 -0.01676 0.00884 -0.08957 0.08957 74 3PY -0.11904 -0.00300 0.26731 0.08730 0.22210 75 3PZ -0.11904 0.22236 0.14839 0.22210 0.08730 76 10 C 1S 0.00000 0.00000 0.00000 0.03641 -0.03641 77 2S 0.00000 0.00000 0.00000 0.36452 -0.36452 78 2PX 0.00000 0.09113 -0.04809 -0.04674 0.04674 79 2PY 0.02473 0.08721 0.05487 0.04674 -0.01292 80 2PZ 0.02473 -0.00392 0.10296 -0.01292 0.04674 81 3S 0.00000 0.00000 0.00000 -1.11351 1.11351 82 3PX 0.00000 0.19869 -0.10485 -0.18062 0.18062 83 3PY -0.36636 0.19014 0.11965 0.18062 -0.78750 84 3PZ -0.36636 -0.00855 0.22449 -0.78750 0.18062 85 4XX 0.00000 -0.00179 0.00095 -0.02577 0.02577 86 4YY 0.20749 0.00171 0.00108 -0.02577 0.07457 87 4ZZ -0.20749 0.00008 -0.00202 -0.07457 0.02577 88 4XY -0.14451 -0.00763 0.20031 -0.10554 -0.11771 89 4XZ -0.14451 0.16966 0.10676 -0.11771 -0.10554 90 4YZ 0.00000 0.17728 -0.09355 0.11771 -0.11771 91 11 H 1S 0.00000 0.04071 -0.02148 0.06199 -0.06199 92 2S 0.00000 -0.24369 0.12859 -0.10726 0.10726 93 3PX 0.00000 -0.01676 0.00884 0.08957 -0.08957 94 3PY 0.11904 0.00300 -0.26731 0.08730 0.22210 95 3PZ 0.11904 -0.22236 -0.14839 0.22210 0.08730 96 12 H 1S 0.03245 -0.03896 -0.02451 0.06199 -0.10594 97 2S -0.31585 0.23321 0.14675 -0.10726 -0.30652 98 3PX -0.20772 -0.01733 0.26676 -0.08730 -0.17867 99 3PY 0.22237 -0.01603 -0.01009 -0.08957 0.23145 100 3PZ -0.09616 0.23299 -0.13105 0.22210 -0.17867 101 13 H 1S -0.03245 -0.00175 0.04600 0.10594 -0.06199 102 2S 0.31585 0.01048 -0.27534 0.30652 0.10726 103 3PX 0.20772 -0.22999 -0.13625 0.17867 0.08730 104 3PY -0.09616 -0.23969 0.11837 -0.17867 0.22210 105 3PZ 0.22237 0.00072 -0.01893 0.23145 -0.08957 106 14 C 1S 0.00000 0.00000 0.00000 0.03641 0.03641 107 2S 0.00000 0.00000 0.00000 0.36452 0.36452 108 2PX 0.00000 -0.09113 0.04809 0.04674 0.04674 109 2PY 0.02473 -0.08721 -0.05487 -0.04674 -0.01292 110 2PZ -0.02473 -0.00392 0.10296 -0.01292 -0.04674 111 3S 0.00000 0.00000 0.00000 -1.11351 -1.11351 112 3PX 0.00000 -0.19869 0.10485 0.18062 0.18062 113 3PY -0.36636 -0.19014 -0.11965 -0.18062 -0.78750 114 3PZ 0.36636 -0.00855 0.22449 -0.78750 -0.18062 115 4XX 0.00000 -0.00179 0.00095 -0.02577 -0.02577 116 4YY -0.20749 0.00171 0.00108 -0.02577 -0.07457 117 4ZZ 0.20749 0.00008 -0.00202 -0.07457 -0.02577 118 4XY 0.14451 -0.00763 0.20031 -0.10554 0.11771 119 4XZ -0.14451 -0.16966 -0.10676 0.11771 -0.10554 120 4YZ 0.00000 -0.17728 0.09355 -0.11771 -0.11771 121 15 H 1S 0.03245 -0.00175 0.04600 0.10594 0.06199 122 2S -0.31585 0.01048 -0.27534 0.30652 -0.10726 123 3PX 0.20772 0.22999 0.13625 -0.17867 0.08730 124 3PY -0.09616 0.23969 -0.11837 0.17867 0.22210 125 3PZ -0.22237 0.00072 -0.01893 0.23145 0.08957 126 16 H 1S 0.00000 0.04071 -0.02148 0.06199 0.06199 127 2S 0.00000 -0.24369 0.12859 -0.10726 -0.10726 128 3PX 0.00000 0.01676 -0.00884 -0.08957 -0.08957 129 3PY 0.11904 -0.00300 0.26731 -0.08730 0.22210 130 3PZ -0.11904 -0.22236 -0.14839 0.22210 -0.08730 131 17 H 1S -0.03245 -0.03896 -0.02451 0.06199 0.10594 132 2S 0.31585 0.23321 0.14675 -0.10726 0.30652 133 3PX -0.20772 0.01733 -0.26676 0.08730 -0.17867 134 3PY 0.22237 0.01603 0.01009 0.08957 0.23145 135 3PZ 0.09616 0.23299 -0.13105 0.22210 0.17867 106 107 108 109 110 (T2)--V (A1)--V (T2)--V (T2)--V (T2)--V Eigenvalues -- 2.44137 2.47213 2.47823 2.47823 2.47823 1 1 N 1S 0.00000 -0.01243 0.00000 0.00000 0.00000 2 2S 0.00000 -0.08152 0.00000 0.00000 0.00000 3 2PX -0.08551 0.00000 0.00000 0.00000 0.04904 4 2PY 0.00000 0.00000 0.04904 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.04904 0.00000 6 3S 0.00000 0.72358 0.00000 0.00000 0.00000 7 3PX -0.71657 0.00000 0.00000 0.00000 0.73318 8 3PY 0.00000 0.00000 0.73318 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.73318 0.00000 10 4XX 0.00000 -0.09012 0.00000 0.00000 0.00000 11 4YY 0.00000 -0.09012 0.00000 0.00000 0.00000 12 4ZZ 0.00000 -0.09012 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.47100 0.00000 14 4XZ 0.00000 0.00000 0.47100 0.00000 0.00000 15 4YZ -0.60770 0.00000 0.00000 0.00000 0.47100 16 2 C 1S -0.03641 -0.01235 0.02503 0.02503 0.02503 17 2S -0.36452 0.01411 -0.08676 -0.08676 -0.08676 18 2PX -0.01292 0.01472 0.06456 0.06456 0.00603 19 2PY -0.04674 0.01472 0.00603 0.06456 0.06456 20 2PZ -0.04674 0.01472 0.06456 0.00603 0.06456 21 3S 1.11351 0.13522 -0.53010 -0.53010 -0.53010 22 3PX -0.78750 0.17033 -0.01701 -0.01701 -0.00755 23 3PY -0.18062 0.17033 -0.00755 -0.01701 -0.01701 24 3PZ -0.18062 0.17033 -0.01701 -0.00755 -0.01701 25 4XX 0.07457 -0.01468 -0.08171 -0.08171 0.18725 26 4YY 0.02577 -0.01468 0.18725 -0.08171 -0.08171 27 4ZZ 0.02577 -0.01468 -0.08171 0.18725 -0.08171 28 4XY 0.11771 0.16342 -0.23951 -0.13834 -0.23951 29 4XZ 0.11771 0.16342 -0.13834 -0.23951 -0.23951 30 4YZ -0.10554 0.16342 -0.23951 -0.23951 -0.13834 31 3 H 1S -0.06199 0.02089 0.01542 -0.03155 0.01542 32 2S 0.10726 -0.08891 0.09117 0.14906 0.09117 33 3PX 0.22210 -0.11394 0.15128 0.09114 -0.06864 34 3PY -0.08730 -0.11394 -0.06864 0.09114 0.15128 35 3PZ 0.08957 -0.26788 0.22002 0.20692 0.22002 36 4 H 1S -0.10594 0.02089 0.01542 0.01542 -0.03155 37 2S -0.30652 -0.08891 0.09117 0.09117 0.14906 38 3PX 0.23145 -0.26788 0.22002 0.22002 0.20692 39 3PY 0.17867 -0.11394 -0.06864 0.15128 0.09114 40 3PZ 0.17867 -0.11394 0.15128 -0.06864 0.09114 41 5 H 1S -0.06199 0.02089 -0.03155 0.01542 0.01542 42 2S 0.10726 -0.08891 0.14906 0.09117 0.09117 43 3PX 0.22210 -0.11394 0.09114 0.15128 -0.06864 44 3PY 0.08957 -0.26788 0.20692 0.22002 0.22002 45 3PZ -0.08730 -0.11394 0.09114 -0.06864 0.15128 46 6 C 1S 0.03641 -0.01235 -0.02503 0.02503 -0.02503 47 2S 0.36452 0.01411 0.08676 -0.08676 0.08676 48 2PX -0.01292 -0.01472 0.06456 -0.06456 0.00603 49 2PY -0.04674 -0.01472 0.00603 -0.06456 0.06456 50 2PZ 0.04674 0.01472 -0.06456 0.00603 -0.06456 51 3S -1.11351 0.13522 0.53010 -0.53010 0.53010 52 3PX -0.78750 -0.17033 -0.01701 0.01701 -0.00755 53 3PY -0.18062 -0.17033 -0.00755 0.01701 -0.01701 54 3PZ 0.18062 0.17033 0.01701 -0.00755 0.01701 55 4XX -0.07457 -0.01468 0.08171 -0.08171 -0.18725 56 4YY -0.02577 -0.01468 -0.18725 -0.08171 0.08171 57 4ZZ -0.02577 -0.01468 0.08171 0.18725 0.08171 58 4XY -0.11771 0.16342 0.23951 -0.13834 0.23951 59 4XZ 0.11771 -0.16342 -0.13834 0.23951 -0.23951 60 4YZ -0.10554 -0.16342 -0.23951 0.23951 -0.13834 61 7 H 1S 0.06199 0.02089 0.03155 0.01542 -0.01542 62 2S -0.10726 -0.08891 -0.14906 0.09117 -0.09117 63 3PX 0.22210 0.11394 0.09114 -0.15128 -0.06864 64 3PY 0.08957 0.26788 0.20692 -0.22002 0.22002 65 3PZ 0.08730 -0.11394 -0.09114 -0.06864 -0.15128 66 8 H 1S 0.06199 0.02089 -0.01542 -0.03155 -0.01542 67 2S -0.10726 -0.08891 -0.09117 0.14906 -0.09117 68 3PX 0.22210 0.11394 0.15128 -0.09114 -0.06864 69 3PY -0.08730 0.11394 -0.06864 -0.09114 0.15128 70 3PZ -0.08957 -0.26788 -0.22002 0.20692 -0.22002 71 9 H 1S 0.10594 0.02089 -0.01542 0.01542 0.03155 72 2S 0.30652 -0.08891 -0.09117 0.09117 -0.14906 73 3PX 0.23145 0.26788 0.22002 -0.22002 0.20692 74 3PY 0.17867 0.11394 -0.06864 -0.15128 0.09114 75 3PZ -0.17867 -0.11394 -0.15128 -0.06864 -0.09114 76 10 C 1S 0.03641 -0.01235 0.02503 -0.02503 -0.02503 77 2S 0.36452 0.01411 -0.08676 0.08676 0.08676 78 2PX -0.01292 -0.01472 -0.06456 0.06456 0.00603 79 2PY 0.04674 0.01472 0.00603 -0.06456 -0.06456 80 2PZ -0.04674 -0.01472 -0.06456 0.00603 0.06456 81 3S -1.11351 0.13522 -0.53010 0.53010 0.53010 82 3PX -0.78750 -0.17033 0.01701 -0.01701 -0.00755 83 3PY 0.18062 0.17033 -0.00755 0.01701 0.01701 84 3PZ -0.18062 -0.17033 0.01701 -0.00755 -0.01701 85 4XX -0.07457 -0.01468 -0.08171 0.08171 -0.18725 86 4YY -0.02577 -0.01468 0.18725 0.08171 0.08171 87 4ZZ -0.02577 -0.01468 -0.08171 -0.18725 0.08171 88 4XY 0.11771 -0.16342 0.23951 -0.13834 -0.23951 89 4XZ -0.11771 0.16342 -0.13834 0.23951 0.23951 90 4YZ -0.10554 -0.16342 0.23951 -0.23951 -0.13834 91 11 H 1S 0.10594 0.02089 0.01542 -0.01542 0.03155 92 2S 0.30652 -0.08891 0.09117 -0.09117 -0.14906 93 3PX 0.23145 0.26788 -0.22002 0.22002 0.20692 94 3PY -0.17867 -0.11394 -0.06864 -0.15128 -0.09114 95 3PZ 0.17867 0.11394 -0.15128 -0.06864 0.09114 96 12 H 1S 0.06199 0.02089 -0.03155 -0.01542 -0.01542 97 2S -0.10726 -0.08891 0.14906 -0.09117 -0.09117 98 3PX 0.22210 0.11394 -0.09114 0.15128 -0.06864 99 3PY -0.08957 -0.26788 0.20692 -0.22002 -0.22002 100 3PZ -0.08730 0.11394 -0.09114 -0.06864 0.15128 101 13 H 1S 0.06199 0.02089 0.01542 0.03155 -0.01542 102 2S -0.10726 -0.08891 0.09117 -0.14906 -0.09117 103 3PX 0.22210 0.11394 -0.15128 0.09114 -0.06864 104 3PY 0.08730 -0.11394 -0.06864 -0.09114 -0.15128 105 3PZ 0.08957 0.26788 -0.22002 0.20692 0.22002 106 14 C 1S -0.03641 -0.01235 -0.02503 -0.02503 0.02503 107 2S -0.36452 0.01411 0.08676 0.08676 -0.08676 108 2PX -0.01292 0.01472 -0.06456 -0.06456 0.00603 109 2PY 0.04674 -0.01472 0.00603 0.06456 -0.06456 110 2PZ 0.04674 -0.01472 0.06456 0.00603 -0.06456 111 3S 1.11351 0.13522 0.53010 0.53010 -0.53010 112 3PX -0.78750 0.17033 0.01701 0.01701 -0.00755 113 3PY 0.18062 -0.17033 -0.00755 -0.01701 0.01701 114 3PZ 0.18062 -0.17033 -0.01701 -0.00755 0.01701 115 4XX 0.07457 -0.01468 0.08171 0.08171 0.18725 116 4YY 0.02577 -0.01468 -0.18725 0.08171 -0.08171 117 4ZZ 0.02577 -0.01468 0.08171 -0.18725 -0.08171 118 4XY -0.11771 -0.16342 -0.23951 -0.13834 0.23951 119 4XZ -0.11771 -0.16342 -0.13834 -0.23951 0.23951 120 4YZ -0.10554 0.16342 0.23951 0.23951 -0.13834 121 15 H 1S -0.06199 0.02089 -0.01542 0.03155 0.01542 122 2S 0.10726 -0.08891 -0.09117 -0.14906 0.09117 123 3PX 0.22210 -0.11394 -0.15128 -0.09114 -0.06864 124 3PY 0.08730 0.11394 -0.06864 0.09114 -0.15128 125 3PZ -0.08957 0.26788 0.22002 0.20692 -0.22002 126 16 H 1S -0.10594 0.02089 -0.01542 -0.01542 -0.03155 127 2S -0.30652 -0.08891 -0.09117 -0.09117 0.14906 128 3PX 0.23145 -0.26788 -0.22002 -0.22002 0.20692 129 3PY -0.17867 0.11394 -0.06864 0.15128 -0.09114 130 3PZ -0.17867 0.11394 0.15128 -0.06864 -0.09114 131 17 H 1S -0.06199 0.02089 0.03155 -0.01542 0.01542 132 2S 0.10726 -0.08891 -0.14906 -0.09117 0.09117 133 3PX 0.22210 -0.11394 -0.09114 -0.15128 -0.06864 134 3PY -0.08957 0.26788 0.20692 0.22002 -0.22002 135 3PZ 0.08730 0.11394 0.09114 -0.06864 -0.15128 111 112 113 114 115 (T1)--V (T1)--V (T1)--V (E)--V (E)--V Eigenvalues -- 2.66400 2.66400 2.66400 2.71255 2.71255 1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 0.00000 0.00000 -0.22227 0.40887 11 4YY 0.00000 0.00000 0.00000 0.46523 -0.01194 12 4ZZ 0.00000 0.00000 0.00000 -0.24296 -0.39693 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 2S 0.00000 0.00000 0.00000 0.00000 0.00000 18 2PX -0.01853 0.00000 -0.01853 0.02771 -0.05097 19 2PY 0.00000 -0.01853 0.01853 -0.05799 0.00149 20 2PZ 0.01853 0.01853 0.00000 0.03028 0.04948 21 3S 0.00000 0.00000 0.00000 0.00000 0.00000 22 3PX 0.40055 0.00000 0.40055 0.00141 -0.00259 23 3PY 0.00000 0.40055 -0.40055 -0.00294 0.00008 24 3PZ -0.40055 -0.40055 0.00000 0.00154 0.00251 25 4XX 0.28895 0.00000 0.28895 -0.21953 0.40383 26 4YY 0.00000 0.28895 -0.28895 0.45949 -0.01180 27 4ZZ -0.28895 -0.28895 0.00000 -0.23996 -0.39204 28 4XY -0.09499 -0.09499 0.00000 -0.00194 -0.00316 29 4XZ 0.00000 0.09499 -0.09499 0.00371 -0.00010 30 4YZ 0.09499 0.00000 0.09499 -0.00177 0.00326 31 3 H 1S -0.03604 -0.03604 0.00000 -0.00280 -0.00457 32 2S -0.26858 -0.26858 0.00000 0.03699 0.06043 33 3PX -0.19242 0.11136 -0.29884 0.07121 -0.22626 34 3PY 0.11136 -0.19242 0.29884 -0.23388 -0.03951 35 3PZ -0.11179 -0.11179 0.00000 -0.08650 -0.14133 36 4 H 1S 0.03604 0.00000 0.03604 -0.00256 0.00471 37 2S 0.26858 0.00000 0.26858 0.03384 -0.06225 38 3PX 0.11179 0.00000 0.11179 -0.07914 0.14558 39 3PY -0.11136 -0.29884 0.19242 -0.23155 0.05146 40 3PZ 0.19242 0.29884 -0.11136 0.08272 0.22231 41 5 H 1S 0.00000 0.03604 -0.03604 0.00536 -0.00014 42 2S 0.00000 0.26858 -0.26858 -0.07083 0.00182 43 3PX -0.29884 -0.11136 -0.19242 0.15116 -0.18279 44 3PY 0.00000 0.11179 -0.11179 0.16564 -0.00425 45 3PZ 0.29884 0.19242 0.11136 0.16034 0.17480 46 6 C 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 -0.01853 0.00000 0.01853 -0.02771 0.05097 49 2PY 0.00000 -0.01853 -0.01853 0.05799 -0.00149 50 2PZ -0.01853 -0.01853 0.00000 0.03028 0.04948 51 3S 0.00000 0.00000 0.00000 0.00000 0.00000 52 3PX 0.40055 0.00000 -0.40055 -0.00141 0.00259 53 3PY 0.00000 0.40055 0.40055 0.00294 -0.00008 54 3PZ 0.40055 0.40055 0.00000 0.00154 0.00251 55 4XX -0.28895 0.00000 0.28895 -0.21953 0.40383 56 4YY 0.00000 -0.28895 -0.28895 0.45949 -0.01180 57 4ZZ 0.28895 0.28895 0.00000 -0.23996 -0.39204 58 4XY 0.09499 0.09499 0.00000 -0.00194 -0.00316 59 4XZ 0.00000 0.09499 0.09499 -0.00371 0.00010 60 4YZ 0.09499 0.00000 -0.09499 0.00177 -0.00326 61 7 H 1S 0.00000 -0.03604 -0.03604 0.00536 -0.00014 62 2S 0.00000 -0.26858 -0.26858 -0.07083 0.00182 63 3PX -0.29884 -0.11136 0.19242 -0.15116 0.18279 64 3PY 0.00000 0.11179 0.11179 -0.16564 0.00425 65 3PZ -0.29884 -0.19242 0.11136 0.16034 0.17480 66 8 H 1S 0.03604 0.03604 0.00000 -0.00280 -0.00457 67 2S 0.26858 0.26858 0.00000 0.03699 0.06043 68 3PX -0.19242 0.11136 0.29884 -0.07121 0.22626 69 3PY 0.11136 -0.19242 -0.29884 0.23388 0.03951 70 3PZ 0.11179 0.11179 0.00000 -0.08650 -0.14133 71 9 H 1S -0.03604 0.00000 0.03604 -0.00256 0.00471 72 2S -0.26858 0.00000 0.26858 0.03384 -0.06225 73 3PX 0.11179 0.00000 -0.11179 0.07914 -0.14558 74 3PY -0.11136 -0.29884 -0.19242 0.23155 -0.05146 75 3PZ -0.19242 -0.29884 -0.11136 0.08272 0.22231 76 10 C 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 0.01853 0.00000 -0.01853 -0.02771 0.05097 79 2PY 0.00000 0.01853 -0.01853 -0.05799 0.00149 80 2PZ -0.01853 0.01853 0.00000 -0.03028 -0.04948 81 3S 0.00000 0.00000 0.00000 0.00000 0.00000 82 3PX -0.40055 0.00000 0.40055 -0.00141 0.00259 83 3PY 0.00000 -0.40055 0.40055 -0.00294 0.00008 84 3PZ 0.40055 -0.40055 0.00000 -0.00154 -0.00251 85 4XX 0.28895 0.00000 -0.28895 -0.21953 0.40383 86 4YY 0.00000 -0.28895 0.28895 0.45949 -0.01180 87 4ZZ -0.28895 0.28895 0.00000 -0.23996 -0.39204 88 4XY 0.09499 -0.09499 0.00000 0.00194 0.00316 89 4XZ 0.00000 -0.09499 0.09499 0.00371 -0.00010 90 4YZ -0.09499 0.00000 0.09499 0.00177 -0.00326 91 11 H 1S 0.03604 0.00000 -0.03604 -0.00256 0.00471 92 2S 0.26858 0.00000 -0.26858 0.03384 -0.06225 93 3PX -0.11179 0.00000 0.11179 0.07914 -0.14558 94 3PY -0.11136 0.29884 -0.19242 -0.23155 0.05146 95 3PZ -0.19242 0.29884 -0.11136 -0.08272 -0.22231 96 12 H 1S 0.00000 -0.03604 0.03604 0.00536 -0.00014 97 2S 0.00000 -0.26858 0.26858 -0.07083 0.00182 98 3PX 0.29884 -0.11136 -0.19242 -0.15116 0.18279 99 3PY 0.00000 -0.11179 0.11179 0.16564 -0.00425 100 3PZ -0.29884 0.19242 0.11136 -0.16034 -0.17480 101 13 H 1S -0.03604 0.03604 0.00000 -0.00280 -0.00457 102 2S -0.26858 0.26858 0.00000 0.03699 0.06043 103 3PX 0.19242 0.11136 -0.29884 -0.07121 0.22626 104 3PY 0.11136 0.19242 -0.29884 -0.23388 -0.03951 105 3PZ 0.11179 -0.11179 0.00000 0.08650 0.14133 106 14 C 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 0.01853 0.00000 0.01853 0.02771 -0.05097 109 2PY 0.00000 0.01853 0.01853 0.05799 -0.00149 110 2PZ 0.01853 -0.01853 0.00000 -0.03028 -0.04948 111 3S 0.00000 0.00000 0.00000 0.00000 0.00000 112 3PX -0.40055 0.00000 -0.40055 0.00141 -0.00259 113 3PY 0.00000 -0.40055 -0.40055 0.00294 -0.00008 114 3PZ -0.40055 0.40055 0.00000 -0.00154 -0.00251 115 4XX -0.28895 0.00000 -0.28895 -0.21953 0.40383 116 4YY 0.00000 0.28895 0.28895 0.45949 -0.01180 117 4ZZ 0.28895 -0.28895 0.00000 -0.23996 -0.39204 118 4XY -0.09499 0.09499 0.00000 0.00194 0.00316 119 4XZ 0.00000 -0.09499 -0.09499 -0.00371 0.00010 120 4YZ -0.09499 0.00000 -0.09499 -0.00177 0.00326 121 15 H 1S 0.03604 -0.03604 0.00000 -0.00280 -0.00457 122 2S 0.26858 -0.26858 0.00000 0.03699 0.06043 123 3PX 0.19242 0.11136 0.29884 0.07121 -0.22626 124 3PY 0.11136 0.19242 0.29884 0.23388 0.03951 125 3PZ -0.11179 0.11179 0.00000 0.08650 0.14133 126 16 H 1S -0.03604 0.00000 -0.03604 -0.00256 0.00471 127 2S -0.26858 0.00000 -0.26858 0.03384 -0.06225 128 3PX -0.11179 0.00000 -0.11179 -0.07914 0.14558 129 3PY -0.11136 0.29884 0.19242 0.23155 -0.05146 130 3PZ 0.19242 -0.29884 -0.11136 -0.08272 -0.22231 131 17 H 1S 0.00000 0.03604 0.03604 0.00536 -0.00014 132 2S 0.00000 0.26858 0.26858 -0.07083 0.00182 133 3PX 0.29884 -0.11136 0.19242 0.15116 -0.18279 134 3PY 0.00000 -0.11179 -0.11179 -0.16564 0.00425 135 3PZ 0.29884 -0.19242 0.11136 -0.16034 -0.17480 116 117 118 119 120 (T2)--V (T2)--V (T2)--V (A1)--V (T2)--V Eigenvalues -- 2.75258 2.75258 2.75258 2.95978 3.03759 1 1 N 1S 0.00000 0.00000 0.00000 -0.03849 0.00000 2 2S 0.00000 0.00000 0.00000 0.19001 0.00000 3 2PX 0.00000 0.00000 -0.04196 0.00000 0.00000 4 2PY 0.00000 -0.04196 0.00000 0.00000 0.00000 5 2PZ -0.04196 0.00000 0.00000 0.00000 0.12547 6 3S 0.00000 0.00000 0.00000 0.07126 0.00000 7 3PX 0.00000 0.00000 0.62424 0.00000 0.00000 8 3PY 0.00000 0.62424 0.00000 0.00000 0.00000 9 3PZ 0.62424 0.00000 0.00000 0.00000 0.35957 10 4XX 0.00000 0.00000 0.00000 -0.05014 0.00000 11 4YY 0.00000 0.00000 0.00000 -0.05014 0.00000 12 4ZZ 0.00000 0.00000 0.00000 -0.05014 0.00000 13 4XY 0.59982 0.00000 0.00000 0.00000 0.34988 14 4XZ 0.00000 0.59982 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.59982 0.00000 0.00000 16 2 C 1S 0.03275 0.03275 0.03275 -0.06185 -0.05674 17 2S -0.21296 -0.21296 -0.21296 0.46596 0.44392 18 2PX 0.06603 0.06603 0.00286 0.11951 0.18702 19 2PY 0.06603 0.00286 0.06603 0.11951 0.18702 20 2PZ 0.00286 0.06603 0.06603 0.11951 0.03543 21 3S -0.40202 -0.40202 -0.40202 0.42206 0.38477 22 3PX 0.12585 0.12585 -0.12215 0.05536 0.18540 23 3PY 0.12585 -0.12215 0.12585 0.05536 0.18540 24 3PZ -0.12215 0.12585 0.12585 0.05536 0.13517 25 4XX 0.21326 0.21326 -0.33328 -0.04686 -0.03523 26 4YY 0.21326 -0.33328 0.21326 -0.04686 -0.03523 27 4ZZ -0.33328 0.21326 0.21326 -0.04686 -0.12597 28 4XY -0.09485 -0.07684 -0.07684 -0.16237 -0.11965 29 4XZ -0.07684 -0.09485 -0.07684 -0.16237 -0.25899 30 4YZ -0.07684 -0.07684 -0.09485 -0.16237 -0.25899 31 3 H 1S 0.00280 0.03300 0.03300 -0.17673 -0.21866 32 2S -0.05169 0.14684 0.14684 -0.14788 -0.30822 33 3PX -0.09334 -0.19051 0.15497 0.21817 0.26911 34 3PY -0.09334 0.15497 -0.19051 0.21817 0.26911 35 3PZ -0.12651 0.18708 0.18708 -0.21598 -0.31485 36 4 H 1S 0.03300 0.03300 0.00280 -0.17673 -0.12645 37 2S 0.14684 0.14684 -0.05169 -0.14788 -0.18772 38 3PX 0.18708 0.18708 -0.12651 -0.21598 -0.14963 39 3PY -0.19051 0.15497 -0.09334 0.21817 0.14869 40 3PZ 0.15497 -0.19051 -0.09334 0.21817 0.19958 41 5 H 1S 0.03300 0.00280 0.03300 -0.17673 -0.12645 42 2S 0.14684 -0.05169 0.14684 -0.14788 -0.18772 43 3PX -0.19051 -0.09334 0.15497 0.21817 0.14869 44 3PY 0.18708 -0.12651 0.18708 -0.21598 -0.14963 45 3PZ 0.15497 -0.09334 -0.19051 0.21817 0.19958 46 6 C 1S 0.03275 -0.03275 -0.03275 -0.06185 -0.05674 47 2S -0.21296 0.21296 0.21296 0.46596 0.44392 48 2PX -0.06603 0.06603 0.00286 -0.11951 -0.18702 49 2PY -0.06603 0.00286 0.06603 -0.11951 -0.18702 50 2PZ 0.00286 -0.06603 -0.06603 0.11951 0.03543 51 3S -0.40202 0.40202 0.40202 0.42206 0.38477 52 3PX -0.12585 0.12585 -0.12215 -0.05536 -0.18540 53 3PY -0.12585 -0.12215 0.12585 -0.05536 -0.18540 54 3PZ -0.12215 -0.12585 -0.12585 0.05536 0.13517 55 4XX 0.21326 -0.21326 0.33328 -0.04686 -0.03523 56 4YY 0.21326 0.33328 -0.21326 -0.04686 -0.03523 57 4ZZ -0.33328 -0.21326 -0.21326 -0.04686 -0.12597 58 4XY -0.09485 0.07684 0.07684 -0.16237 -0.11965 59 4XZ 0.07684 -0.09485 -0.07684 0.16237 0.25899 60 4YZ 0.07684 -0.07684 -0.09485 0.16237 0.25899 61 7 H 1S 0.03300 -0.00280 -0.03300 -0.17673 -0.12645 62 2S 0.14684 0.05169 -0.14684 -0.14788 -0.18772 63 3PX 0.19051 -0.09334 0.15497 -0.21817 -0.14869 64 3PY -0.18708 -0.12651 0.18708 0.21598 0.14963 65 3PZ 0.15497 0.09334 0.19051 0.21817 0.19958 66 8 H 1S 0.00280 -0.03300 -0.03300 -0.17673 -0.21866 67 2S -0.05169 -0.14684 -0.14684 -0.14788 -0.30822 68 3PX 0.09334 -0.19051 0.15497 -0.21817 -0.26911 69 3PY 0.09334 0.15497 -0.19051 -0.21817 -0.26911 70 3PZ -0.12651 -0.18708 -0.18708 -0.21598 -0.31485 71 9 H 1S 0.03300 -0.03300 -0.00280 -0.17673 -0.12645 72 2S 0.14684 -0.14684 0.05169 -0.14788 -0.18772 73 3PX -0.18708 0.18708 -0.12651 0.21598 0.14963 74 3PY 0.19051 0.15497 -0.09334 -0.21817 -0.14869 75 3PZ 0.15497 0.19051 0.09334 0.21817 0.19958 76 10 C 1S -0.03275 0.03275 -0.03275 -0.06185 0.05674 77 2S 0.21296 -0.21296 0.21296 0.46596 -0.44392 78 2PX 0.06603 -0.06603 0.00286 -0.11951 0.18702 79 2PY -0.06603 0.00286 -0.06603 0.11951 -0.18702 80 2PZ 0.00286 -0.06603 0.06603 -0.11951 0.03543 81 3S 0.40202 -0.40202 0.40202 0.42206 -0.38477 82 3PX 0.12585 -0.12585 -0.12215 -0.05536 0.18540 83 3PY -0.12585 -0.12215 -0.12585 0.05536 -0.18540 84 3PZ -0.12215 -0.12585 0.12585 -0.05536 0.13517 85 4XX -0.21326 0.21326 0.33328 -0.04686 0.03523 86 4YY -0.21326 -0.33328 -0.21326 -0.04686 0.03523 87 4ZZ 0.33328 0.21326 -0.21326 -0.04686 0.12597 88 4XY -0.09485 0.07684 -0.07684 0.16237 -0.11965 89 4XZ 0.07684 -0.09485 0.07684 -0.16237 0.25899 90 4YZ -0.07684 0.07684 -0.09485 0.16237 -0.25899 91 11 H 1S -0.03300 0.03300 -0.00280 -0.17673 0.12645 92 2S -0.14684 0.14684 0.05169 -0.14788 0.18772 93 3PX 0.18708 -0.18708 -0.12651 0.21598 -0.14963 94 3PY 0.19051 0.15497 0.09334 0.21817 -0.14869 95 3PZ 0.15497 0.19051 -0.09334 -0.21817 0.19958 96 12 H 1S -0.03300 0.00280 -0.03300 -0.17673 0.12645 97 2S -0.14684 -0.05169 -0.14684 -0.14788 0.18772 98 3PX -0.19051 0.09334 0.15497 -0.21817 0.14869 99 3PY -0.18708 -0.12651 -0.18708 -0.21598 0.14963 100 3PZ 0.15497 0.09334 -0.19051 -0.21817 0.19958 101 13 H 1S -0.00280 0.03300 -0.03300 -0.17673 0.21866 102 2S 0.05169 0.14684 -0.14684 -0.14788 0.30822 103 3PX -0.09334 0.19051 0.15497 -0.21817 0.26911 104 3PY 0.09334 0.15497 0.19051 0.21817 -0.26911 105 3PZ -0.12651 -0.18708 0.18708 0.21598 -0.31485 106 14 C 1S -0.03275 -0.03275 0.03275 -0.06185 0.05674 107 2S 0.21296 0.21296 -0.21296 0.46596 -0.44392 108 2PX -0.06603 -0.06603 0.00286 0.11951 -0.18702 109 2PY 0.06603 0.00286 -0.06603 -0.11951 0.18702 110 2PZ 0.00286 0.06603 -0.06603 -0.11951 0.03543 111 3S 0.40202 0.40202 -0.40202 0.42206 -0.38477 112 3PX -0.12585 -0.12585 -0.12215 0.05536 -0.18540 113 3PY 0.12585 -0.12215 -0.12585 -0.05536 0.18540 114 3PZ -0.12215 0.12585 -0.12585 -0.05536 0.13517 115 4XX -0.21326 -0.21326 -0.33328 -0.04686 0.03523 116 4YY -0.21326 0.33328 0.21326 -0.04686 0.03523 117 4ZZ 0.33328 -0.21326 0.21326 -0.04686 0.12597 118 4XY -0.09485 -0.07684 0.07684 0.16237 -0.11965 119 4XZ -0.07684 -0.09485 0.07684 0.16237 -0.25899 120 4YZ 0.07684 0.07684 -0.09485 -0.16237 0.25899 121 15 H 1S -0.00280 -0.03300 0.03300 -0.17673 0.21866 122 2S 0.05169 -0.14684 0.14684 -0.14788 0.30822 123 3PX 0.09334 0.19051 0.15497 0.21817 -0.26911 124 3PY -0.09334 0.15497 0.19051 -0.21817 0.26911 125 3PZ -0.12651 0.18708 -0.18708 0.21598 -0.31485 126 16 H 1S -0.03300 -0.03300 0.00280 -0.17673 0.12645 127 2S -0.14684 -0.14684 -0.05169 -0.14788 0.18772 128 3PX -0.18708 -0.18708 -0.12651 -0.21598 0.14963 129 3PY -0.19051 0.15497 0.09334 -0.21817 0.14869 130 3PZ 0.15497 -0.19051 0.09334 -0.21817 0.19958 131 17 H 1S -0.03300 -0.00280 0.03300 -0.17673 0.12645 132 2S -0.14684 0.05169 0.14684 -0.14788 0.18772 133 3PX 0.19051 0.09334 0.15497 0.21817 -0.14869 134 3PY 0.18708 -0.12651 -0.18708 0.21598 -0.14963 135 3PZ 0.15497 -0.09334 0.19051 -0.21817 0.19958 121 122 123 124 125 (T2)--V (T2)--V (T1)--V (T1)--V (T1)--V Eigenvalues -- 3.03759 3.03759 3.20517 3.20517 3.20517 1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.12547 0.00000 0.00000 0.00000 4 2PY 0.12547 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.35957 0.00000 0.00000 0.00000 8 3PY 0.35957 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 11 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.34988 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.34988 0.00000 0.00000 0.00000 16 2 C 1S -0.05674 -0.05674 0.00000 0.00000 0.00000 17 2S 0.44392 0.44392 0.00000 0.00000 0.00000 18 2PX 0.18702 0.03543 0.31284 0.31284 0.00000 19 2PY 0.03543 0.18702 0.00000 -0.31284 0.31284 20 2PZ 0.18702 0.18702 -0.31284 0.00000 -0.31284 21 3S 0.38477 0.38477 0.00000 0.00000 0.00000 22 3PX 0.18540 0.13517 0.36031 0.36031 0.00000 23 3PY 0.13517 0.18540 0.00000 -0.36031 0.36031 24 3PZ 0.18540 0.18540 -0.36031 0.00000 -0.36031 25 4XX -0.03523 -0.12597 -0.02453 -0.02453 0.00000 26 4YY -0.12597 -0.03523 0.00000 0.02453 -0.02453 27 4ZZ -0.03523 -0.03523 0.02453 0.00000 0.02453 28 4XY -0.25899 -0.25899 0.40204 0.00000 0.40204 29 4XZ -0.11965 -0.25899 0.00000 0.40204 -0.40204 30 4YZ -0.25899 -0.11965 -0.40204 -0.40204 0.00000 31 3 H 1S -0.12645 -0.12645 -0.35486 0.00000 -0.35486 32 2S -0.18772 -0.18772 -0.34217 0.00000 -0.34217 33 3PX 0.14869 0.19958 0.28616 -0.01808 0.29860 34 3PY 0.19958 0.14869 0.29860 0.01808 0.28616 35 3PZ -0.14963 -0.14963 -0.29137 0.00000 -0.29137 36 4 H 1S -0.12645 -0.21866 0.35486 0.35486 0.00000 37 2S -0.18772 -0.30822 0.34217 0.34217 0.00000 38 3PX -0.14963 -0.31485 0.29137 0.29137 0.00000 39 3PY 0.19958 0.26911 -0.29860 -0.28616 -0.01808 40 3PZ 0.14869 0.26911 -0.28616 -0.29860 0.01808 41 5 H 1S -0.21866 -0.12645 0.00000 -0.35486 0.35486 42 2S -0.30822 -0.18772 0.00000 -0.34217 0.34217 43 3PX 0.26911 0.19958 -0.01808 0.28616 -0.29860 44 3PY -0.31485 -0.14963 0.00000 -0.29137 0.29137 45 3PZ 0.26911 0.14869 0.01808 0.29860 -0.28616 46 6 C 1S 0.05674 0.05674 0.00000 0.00000 0.00000 47 2S -0.44392 -0.44392 0.00000 0.00000 0.00000 48 2PX 0.18702 0.03543 0.31284 -0.31284 0.00000 49 2PY 0.03543 0.18702 0.00000 0.31284 0.31284 50 2PZ -0.18702 -0.18702 0.31284 0.00000 0.31284 51 3S -0.38477 -0.38477 0.00000 0.00000 0.00000 52 3PX 0.18540 0.13517 0.36031 -0.36031 0.00000 53 3PY 0.13517 0.18540 0.00000 0.36031 0.36031 54 3PZ -0.18540 -0.18540 0.36031 0.00000 0.36031 55 4XX 0.03523 0.12597 0.02453 -0.02453 0.00000 56 4YY 0.12597 0.03523 0.00000 0.02453 0.02453 57 4ZZ 0.03523 0.03523 -0.02453 0.00000 -0.02453 58 4XY 0.25899 0.25899 -0.40204 0.00000 -0.40204 59 4XZ -0.11965 -0.25899 0.00000 -0.40204 -0.40204 60 4YZ -0.25899 -0.11965 -0.40204 0.40204 0.00000 61 7 H 1S 0.21866 0.12645 0.00000 -0.35486 -0.35486 62 2S 0.30822 0.18772 0.00000 -0.34217 -0.34217 63 3PX 0.26911 0.19958 -0.01808 -0.28616 -0.29860 64 3PY -0.31485 -0.14963 0.00000 0.29137 0.29137 65 3PZ -0.26911 -0.14869 -0.01808 0.29860 0.28616 66 8 H 1S 0.12645 0.12645 0.35486 0.00000 0.35486 67 2S 0.18772 0.18772 0.34217 0.00000 0.34217 68 3PX 0.14869 0.19958 0.28616 0.01808 0.29860 69 3PY 0.19958 0.14869 0.29860 -0.01808 0.28616 70 3PZ 0.14963 0.14963 0.29137 0.00000 0.29137 71 9 H 1S 0.12645 0.21866 -0.35486 0.35486 0.00000 72 2S 0.18772 0.30822 -0.34217 0.34217 0.00000 73 3PX -0.14963 -0.31485 0.29137 -0.29137 0.00000 74 3PY 0.19958 0.26911 -0.29860 0.28616 -0.01808 75 3PZ -0.14869 -0.26911 0.28616 -0.29860 -0.01808 76 10 C 1S -0.05674 0.05674 0.00000 0.00000 0.00000 77 2S 0.44392 -0.44392 0.00000 0.00000 0.00000 78 2PX -0.18702 0.03543 -0.31284 0.31284 0.00000 79 2PY 0.03543 -0.18702 0.00000 0.31284 -0.31284 80 2PZ -0.18702 0.18702 0.31284 0.00000 -0.31284 81 3S 0.38477 -0.38477 0.00000 0.00000 0.00000 82 3PX -0.18540 0.13517 -0.36031 0.36031 0.00000 83 3PY 0.13517 -0.18540 0.00000 0.36031 -0.36031 84 3PZ -0.18540 0.18540 0.36031 0.00000 -0.36031 85 4XX -0.03523 0.12597 -0.02453 0.02453 0.00000 86 4YY -0.12597 0.03523 0.00000 -0.02453 0.02453 87 4ZZ -0.03523 0.03523 0.02453 0.00000 -0.02453 88 4XY 0.25899 -0.25899 -0.40204 0.00000 0.40204 89 4XZ -0.11965 0.25899 0.00000 -0.40204 0.40204 90 4YZ 0.25899 -0.11965 0.40204 -0.40204 0.00000 91 11 H 1S -0.12645 0.21866 0.35486 -0.35486 0.00000 92 2S -0.18772 0.30822 0.34217 -0.34217 0.00000 93 3PX 0.14963 -0.31485 -0.29137 0.29137 0.00000 94 3PY 0.19958 -0.26911 -0.29860 0.28616 0.01808 95 3PZ -0.14869 0.26911 0.28616 -0.29860 0.01808 96 12 H 1S -0.21866 0.12645 0.00000 0.35486 -0.35486 97 2S -0.30822 0.18772 0.00000 0.34217 -0.34217 98 3PX -0.26911 0.19958 0.01808 0.28616 -0.29860 99 3PY -0.31485 0.14963 0.00000 0.29137 -0.29137 100 3PZ -0.26911 0.14869 -0.01808 0.29860 -0.28616 101 13 H 1S -0.12645 0.12645 -0.35486 0.00000 0.35486 102 2S -0.18772 0.18772 -0.34217 0.00000 0.34217 103 3PX -0.14869 0.19958 -0.28616 -0.01808 0.29860 104 3PY 0.19958 -0.14869 0.29860 -0.01808 -0.28616 105 3PZ 0.14963 -0.14963 0.29137 0.00000 -0.29137 106 14 C 1S 0.05674 -0.05674 0.00000 0.00000 0.00000 107 2S -0.44392 0.44392 0.00000 0.00000 0.00000 108 2PX -0.18702 0.03543 -0.31284 -0.31284 0.00000 109 2PY 0.03543 -0.18702 0.00000 -0.31284 -0.31284 110 2PZ 0.18702 -0.18702 -0.31284 0.00000 0.31284 111 3S -0.38477 0.38477 0.00000 0.00000 0.00000 112 3PX -0.18540 0.13517 -0.36031 -0.36031 0.00000 113 3PY 0.13517 -0.18540 0.00000 -0.36031 -0.36031 114 3PZ 0.18540 -0.18540 -0.36031 0.00000 0.36031 115 4XX 0.03523 -0.12597 0.02453 0.02453 0.00000 116 4YY 0.12597 -0.03523 0.00000 -0.02453 -0.02453 117 4ZZ 0.03523 -0.03523 -0.02453 0.00000 0.02453 118 4XY -0.25899 0.25899 0.40204 0.00000 -0.40204 119 4XZ -0.11965 0.25899 0.00000 0.40204 0.40204 120 4YZ 0.25899 -0.11965 0.40204 0.40204 0.00000 121 15 H 1S 0.12645 -0.12645 0.35486 0.00000 -0.35486 122 2S 0.18772 -0.18772 0.34217 0.00000 -0.34217 123 3PX -0.14869 0.19958 -0.28616 0.01808 0.29860 124 3PY 0.19958 -0.14869 0.29860 0.01808 -0.28616 125 3PZ -0.14963 0.14963 -0.29137 0.00000 0.29137 126 16 H 1S 0.12645 -0.21866 -0.35486 -0.35486 0.00000 127 2S 0.18772 -0.30822 -0.34217 -0.34217 0.00000 128 3PX 0.14963 -0.31485 -0.29137 -0.29137 0.00000 129 3PY 0.19958 -0.26911 -0.29860 -0.28616 0.01808 130 3PZ 0.14869 -0.26911 -0.28616 -0.29860 -0.01808 131 17 H 1S 0.21866 -0.12645 0.00000 0.35486 0.35486 132 2S 0.30822 -0.18772 0.00000 0.34217 0.34217 133 3PX -0.26911 0.19958 0.01808 -0.28616 -0.29860 134 3PY -0.31485 0.14963 0.00000 -0.29137 -0.29137 135 3PZ 0.26911 -0.14869 0.01808 0.29860 0.28616 126 127 128 129 130 (T2)--V (T2)--V (T2)--V (E)--V (E)--V Eigenvalues -- 3.23321 3.23321 3.23321 3.32432 3.32432 1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 2PX 0.02408 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.02408 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.02408 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX -0.51105 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 -0.51105 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -0.51105 0.00000 0.00000 10 4XX 0.00000 0.00000 0.00000 -0.18042 0.03944 11 4YY 0.00000 0.00000 0.00000 0.12437 0.13653 12 4ZZ 0.00000 0.00000 0.00000 0.05605 -0.17597 13 4XY 0.00000 0.00000 -0.27779 0.00000 0.00000 14 4XZ 0.00000 -0.27779 0.00000 0.00000 0.00000 15 4YZ -0.27779 0.00000 0.00000 0.00000 0.00000 16 2 C 1S -0.01841 -0.01841 -0.01841 0.00000 0.00000 17 2S -0.00402 -0.00402 -0.00402 0.00000 0.00000 18 2PX -0.40997 0.10548 0.10548 -0.33663 0.07359 19 2PY 0.10548 -0.40997 0.10548 0.23205 0.25473 20 2PZ 0.10548 0.10548 -0.40997 0.10458 -0.32833 21 3S 0.30669 0.30669 0.30669 0.00000 0.00000 22 3PX -0.33721 0.00255 0.00255 -0.26470 0.05787 23 3PY 0.00255 -0.33721 0.00255 0.18247 0.20031 24 3PZ 0.00255 0.00255 -0.33721 0.08224 -0.25817 25 4XX -0.04285 -0.06852 -0.06852 -0.03878 0.00848 26 4YY -0.06852 -0.04285 -0.06852 0.02673 0.02934 27 4ZZ -0.06852 -0.06852 -0.04285 0.01205 -0.03782 28 4XY -0.14473 -0.14473 0.55098 -0.15766 0.49496 29 4XZ -0.14473 0.55098 -0.14473 -0.34982 -0.38402 30 4YZ 0.55098 -0.14473 -0.14473 0.50748 -0.11094 31 3 H 1S 0.22530 0.22530 -0.36247 0.11863 -0.37242 32 2S 0.14621 0.14621 -0.22199 0.10190 -0.31990 33 3PX -0.22318 -0.20935 0.27536 -0.09079 0.30713 34 3PY -0.20935 -0.22318 0.27536 -0.10358 0.30305 35 3PZ 0.19127 0.19127 -0.26635 0.10488 -0.32925 36 4 H 1S -0.36247 0.22530 0.22530 -0.38184 0.08347 37 2S -0.22199 0.14621 0.14621 -0.32800 0.07170 38 3PX -0.26635 0.19127 0.19127 -0.33758 0.07380 39 3PY 0.27536 -0.22318 -0.20935 0.31138 -0.07494 40 3PZ 0.27536 -0.20935 -0.22318 0.31424 -0.06183 41 5 H 1S 0.22530 -0.36247 0.22530 0.26321 0.28895 42 2S 0.14621 -0.22199 0.14621 0.22609 0.24820 43 3PX -0.22318 0.27536 -0.20935 -0.21066 -0.24123 44 3PY 0.19127 -0.26635 0.19127 0.23270 0.25545 45 3PZ -0.20935 0.27536 -0.22318 -0.22059 -0.23219 46 6 C 1S 0.01841 0.01841 -0.01841 0.00000 0.00000 47 2S 0.00402 0.00402 -0.00402 0.00000 0.00000 48 2PX -0.40997 0.10548 -0.10548 0.33663 -0.07359 49 2PY 0.10548 -0.40997 -0.10548 -0.23205 -0.25473 50 2PZ -0.10548 -0.10548 -0.40997 0.10458 -0.32833 51 3S -0.30669 -0.30669 0.30669 0.00000 0.00000 52 3PX -0.33721 0.00255 -0.00255 0.26470 -0.05787 53 3PY 0.00255 -0.33721 -0.00255 -0.18247 -0.20031 54 3PZ -0.00255 -0.00255 -0.33721 0.08224 -0.25817 55 4XX 0.04285 0.06852 -0.06852 -0.03878 0.00848 56 4YY 0.06852 0.04285 -0.06852 0.02673 0.02934 57 4ZZ 0.06852 0.06852 -0.04285 0.01205 -0.03782 58 4XY 0.14473 0.14473 0.55098 -0.15766 0.49496 59 4XZ -0.14473 0.55098 0.14473 0.34982 0.38402 60 4YZ 0.55098 -0.14473 0.14473 -0.50748 0.11094 61 7 H 1S -0.22530 0.36247 0.22530 0.26321 0.28895 62 2S -0.14621 0.22199 0.14621 0.22609 0.24820 63 3PX -0.22318 0.27536 0.20935 0.21066 0.24123 64 3PY 0.19127 -0.26635 -0.19127 -0.23270 -0.25545 65 3PZ 0.20935 -0.27536 -0.22318 -0.22059 -0.23219 66 8 H 1S -0.22530 -0.22530 -0.36247 0.11863 -0.37242 67 2S -0.14621 -0.14621 -0.22199 0.10190 -0.31990 68 3PX -0.22318 -0.20935 -0.27536 0.09079 -0.30713 69 3PY -0.20935 -0.22318 -0.27536 0.10358 -0.30305 70 3PZ -0.19127 -0.19127 -0.26635 0.10488 -0.32925 71 9 H 1S 0.36247 -0.22530 0.22530 -0.38184 0.08347 72 2S 0.22199 -0.14621 0.14621 -0.32800 0.07170 73 3PX -0.26635 0.19127 -0.19127 0.33758 -0.07380 74 3PY 0.27536 -0.22318 0.20935 -0.31138 0.07494 75 3PZ -0.27536 0.20935 -0.22318 0.31424 -0.06183 76 10 C 1S 0.01841 -0.01841 0.01841 0.00000 0.00000 77 2S 0.00402 -0.00402 0.00402 0.00000 0.00000 78 2PX -0.40997 -0.10548 0.10548 0.33663 -0.07359 79 2PY -0.10548 -0.40997 -0.10548 0.23205 0.25473 80 2PZ 0.10548 -0.10548 -0.40997 -0.10458 0.32833 81 3S -0.30669 0.30669 -0.30669 0.00000 0.00000 82 3PX -0.33721 -0.00255 0.00255 0.26470 -0.05787 83 3PY -0.00255 -0.33721 -0.00255 0.18247 0.20031 84 3PZ 0.00255 -0.00255 -0.33721 -0.08224 0.25817 85 4XX 0.04285 -0.06852 0.06852 -0.03878 0.00848 86 4YY 0.06852 -0.04285 0.06852 0.02673 0.02934 87 4ZZ 0.06852 -0.06852 0.04285 0.01205 -0.03782 88 4XY -0.14473 0.14473 0.55098 0.15766 -0.49496 89 4XZ 0.14473 0.55098 0.14473 -0.34982 -0.38402 90 4YZ 0.55098 0.14473 -0.14473 -0.50748 0.11094 91 11 H 1S 0.36247 0.22530 -0.22530 -0.38184 0.08347 92 2S 0.22199 0.14621 -0.14621 -0.32800 0.07170 93 3PX -0.26635 -0.19127 0.19127 0.33758 -0.07380 94 3PY -0.27536 -0.22318 0.20935 0.31138 -0.07494 95 3PZ 0.27536 0.20935 -0.22318 -0.31424 0.06183 96 12 H 1S -0.22530 -0.36247 -0.22530 0.26321 0.28895 97 2S -0.14621 -0.22199 -0.14621 0.22609 0.24820 98 3PX -0.22318 -0.27536 -0.20935 0.21066 0.24123 99 3PY -0.19127 -0.26635 -0.19127 0.23270 0.25545 100 3PZ -0.20935 -0.27536 -0.22318 0.22059 0.23219 101 13 H 1S -0.22530 0.22530 0.36247 0.11863 -0.37242 102 2S -0.14621 0.14621 0.22199 0.10190 -0.31990 103 3PX -0.22318 0.20935 0.27536 0.09079 -0.30713 104 3PY 0.20935 -0.22318 -0.27536 -0.10358 0.30305 105 3PZ 0.19127 -0.19127 -0.26635 -0.10488 0.32925 106 14 C 1S -0.01841 0.01841 0.01841 0.00000 0.00000 107 2S -0.00402 0.00402 0.00402 0.00000 0.00000 108 2PX -0.40997 -0.10548 -0.10548 -0.33663 0.07359 109 2PY -0.10548 -0.40997 0.10548 -0.23205 -0.25473 110 2PZ -0.10548 0.10548 -0.40997 -0.10458 0.32833 111 3S 0.30669 -0.30669 -0.30669 0.00000 0.00000 112 3PX -0.33721 -0.00255 -0.00255 -0.26470 0.05787 113 3PY -0.00255 -0.33721 0.00255 -0.18247 -0.20031 114 3PZ -0.00255 0.00255 -0.33721 -0.08224 0.25817 115 4XX -0.04285 0.06852 0.06852 -0.03878 0.00848 116 4YY -0.06852 0.04285 0.06852 0.02673 0.02934 117 4ZZ -0.06852 0.06852 0.04285 0.01205 -0.03782 118 4XY 0.14473 -0.14473 0.55098 0.15766 -0.49496 119 4XZ 0.14473 0.55098 -0.14473 0.34982 0.38402 120 4YZ 0.55098 0.14473 0.14473 0.50748 -0.11094 121 15 H 1S 0.22530 -0.22530 0.36247 0.11863 -0.37242 122 2S 0.14621 -0.14621 0.22199 0.10190 -0.31990 123 3PX -0.22318 0.20935 -0.27536 -0.09079 0.30713 124 3PY 0.20935 -0.22318 0.27536 0.10358 -0.30305 125 3PZ -0.19127 0.19127 -0.26635 -0.10488 0.32925 126 16 H 1S -0.36247 -0.22530 -0.22530 -0.38184 0.08347 127 2S -0.22199 -0.14621 -0.14621 -0.32800 0.07170 128 3PX -0.26635 -0.19127 -0.19127 -0.33758 0.07380 129 3PY -0.27536 -0.22318 -0.20935 -0.31138 0.07494 130 3PZ -0.27536 -0.20935 -0.22318 -0.31424 0.06183 131 17 H 1S 0.22530 0.36247 -0.22530 0.26321 0.28895 132 2S 0.14621 0.22199 -0.14621 0.22609 0.24820 133 3PX -0.22318 -0.27536 0.20935 -0.21066 -0.24123 134 3PY -0.19127 -0.26635 0.19127 -0.23270 -0.25545 135 3PZ 0.20935 0.27536 -0.22318 0.22059 0.23219 131 132 133 134 135 (A1)--V (A1)--V (T2)--V (T2)--V (T2)--V Eigenvalues -- 3.96291 4.31121 4.33167 4.33167 4.33167 1 1 N 1S -0.52066 -0.23091 0.00000 0.00000 0.00000 2 2S 0.33909 0.44258 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 -0.01453 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 -0.01453 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.01453 6 3S 5.34931 2.48805 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.12443 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.12443 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.12443 10 4XX -1.58628 -0.86803 0.00000 0.00000 0.00000 11 4YY -1.58628 -0.86803 0.00000 0.00000 0.00000 12 4ZZ -1.58628 -0.86803 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.20328 14 4XZ 0.00000 0.00000 0.00000 0.20328 0.00000 15 4YZ 0.00000 0.00000 0.20328 0.00000 0.00000 16 2 C 1S -0.09713 0.20465 -0.25707 -0.25707 -0.25707 17 2S 0.66416 -1.34353 1.26369 1.26369 1.26369 18 2PX -0.02251 0.02109 0.03757 -0.02662 -0.02662 19 2PY -0.02251 0.02109 -0.02662 0.03757 -0.02662 20 2PZ -0.02251 0.02109 -0.02662 -0.02662 0.03757 21 3S -0.79963 -1.16648 1.33818 1.33818 1.33818 22 3PX 0.20951 0.05607 -0.34682 0.00738 0.00738 23 3PY 0.20951 0.05607 0.00738 -0.34682 0.00738 24 3PZ 0.20951 0.05607 0.00738 0.00738 -0.34682 25 4XX -0.41118 0.92670 -1.01664 -1.04824 -1.04824 26 4YY -0.41118 0.92670 -1.04824 -1.01664 -1.04824 27 4ZZ -0.41118 0.92670 -1.04824 -1.04824 -1.01664 28 4XY 0.12990 0.01672 0.08017 0.08017 -0.02691 29 4XZ 0.12990 0.01672 0.08017 -0.02691 0.08017 30 4YZ 0.12990 0.01672 -0.02691 0.08017 0.08017 31 3 H 1S 0.15527 -0.09957 0.11236 0.11236 0.10734 32 2S 0.02936 0.18071 -0.12285 -0.12285 -0.31385 33 3PX -0.04839 0.08227 -0.05149 -0.10401 -0.10839 34 3PY -0.04839 0.08227 -0.10401 -0.05149 -0.10839 35 3PZ 0.08156 -0.07200 0.11072 0.11072 0.14680 36 4 H 1S 0.15527 -0.09957 0.10734 0.11236 0.11236 37 2S 0.02936 0.18071 -0.31385 -0.12285 -0.12285 38 3PX 0.08156 -0.07200 0.14680 0.11072 0.11072 39 3PY -0.04839 0.08227 -0.10839 -0.05149 -0.10401 40 3PZ -0.04839 0.08227 -0.10839 -0.10401 -0.05149 41 5 H 1S 0.15527 -0.09957 0.11236 0.10734 0.11236 42 2S 0.02936 0.18071 -0.12285 -0.31385 -0.12285 43 3PX -0.04839 0.08227 -0.05149 -0.10839 -0.10401 44 3PY 0.08156 -0.07200 0.11072 0.14680 0.11072 45 3PZ -0.04839 0.08227 -0.10401 -0.10839 -0.05149 46 6 C 1S -0.09713 0.20465 0.25707 0.25707 -0.25707 47 2S 0.66416 -1.34353 -1.26369 -1.26369 1.26369 48 2PX 0.02251 -0.02109 0.03757 -0.02662 0.02662 49 2PY 0.02251 -0.02109 -0.02662 0.03757 0.02662 50 2PZ -0.02251 0.02109 0.02662 0.02662 0.03757 51 3S -0.79963 -1.16648 -1.33818 -1.33818 1.33818 52 3PX -0.20951 -0.05607 -0.34682 0.00738 -0.00738 53 3PY -0.20951 -0.05607 0.00738 -0.34682 -0.00738 54 3PZ 0.20951 0.05607 -0.00738 -0.00738 -0.34682 55 4XX -0.41118 0.92670 1.01664 1.04824 -1.04824 56 4YY -0.41118 0.92670 1.04824 1.01664 -1.04824 57 4ZZ -0.41118 0.92670 1.04824 1.04824 -1.01664 58 4XY 0.12990 0.01672 -0.08017 -0.08017 -0.02691 59 4XZ -0.12990 -0.01672 0.08017 -0.02691 -0.08017 60 4YZ -0.12990 -0.01672 -0.02691 0.08017 -0.08017 61 7 H 1S 0.15527 -0.09957 -0.11236 -0.10734 0.11236 62 2S 0.02936 0.18071 0.12285 0.31385 -0.12285 63 3PX 0.04839 -0.08227 -0.05149 -0.10839 0.10401 64 3PY -0.08156 0.07200 0.11072 0.14680 -0.11072 65 3PZ -0.04839 0.08227 0.10401 0.10839 -0.05149 66 8 H 1S 0.15527 -0.09957 -0.11236 -0.11236 0.10734 67 2S 0.02936 0.18071 0.12285 0.12285 -0.31385 68 3PX 0.04839 -0.08227 -0.05149 -0.10401 0.10839 69 3PY 0.04839 -0.08227 -0.10401 -0.05149 0.10839 70 3PZ 0.08156 -0.07200 -0.11072 -0.11072 0.14680 71 9 H 1S 0.15527 -0.09957 -0.10734 -0.11236 0.11236 72 2S 0.02936 0.18071 0.31385 0.12285 -0.12285 73 3PX -0.08156 0.07200 0.14680 0.11072 -0.11072 74 3PY 0.04839 -0.08227 -0.10839 -0.05149 0.10401 75 3PZ -0.04839 0.08227 0.10839 0.10401 -0.05149 76 10 C 1S -0.09713 0.20465 0.25707 -0.25707 0.25707 77 2S 0.66416 -1.34353 -1.26369 1.26369 -1.26369 78 2PX 0.02251 -0.02109 0.03757 0.02662 -0.02662 79 2PY -0.02251 0.02109 0.02662 0.03757 0.02662 80 2PZ 0.02251 -0.02109 -0.02662 0.02662 0.03757 81 3S -0.79963 -1.16648 -1.33818 1.33818 -1.33818 82 3PX -0.20951 -0.05607 -0.34682 -0.00738 0.00738 83 3PY 0.20951 0.05607 -0.00738 -0.34682 -0.00738 84 3PZ -0.20951 -0.05607 0.00738 -0.00738 -0.34682 85 4XX -0.41118 0.92670 1.01664 -1.04824 1.04824 86 4YY -0.41118 0.92670 1.04824 -1.01664 1.04824 87 4ZZ -0.41118 0.92670 1.04824 -1.04824 1.01664 88 4XY -0.12990 -0.01672 0.08017 -0.08017 -0.02691 89 4XZ 0.12990 0.01672 -0.08017 -0.02691 -0.08017 90 4YZ -0.12990 -0.01672 -0.02691 -0.08017 0.08017 91 11 H 1S 0.15527 -0.09957 -0.10734 0.11236 -0.11236 92 2S 0.02936 0.18071 0.31385 -0.12285 0.12285 93 3PX -0.08156 0.07200 0.14680 -0.11072 0.11072 94 3PY -0.04839 0.08227 0.10839 -0.05149 0.10401 95 3PZ 0.04839 -0.08227 -0.10839 0.10401 -0.05149 96 12 H 1S 0.15527 -0.09957 -0.11236 0.10734 -0.11236 97 2S 0.02936 0.18071 0.12285 -0.31385 0.12285 98 3PX 0.04839 -0.08227 -0.05149 0.10839 -0.10401 99 3PY 0.08156 -0.07200 -0.11072 0.14680 -0.11072 100 3PZ 0.04839 -0.08227 -0.10401 0.10839 -0.05149 101 13 H 1S 0.15527 -0.09957 -0.11236 0.11236 -0.10734 102 2S 0.02936 0.18071 0.12285 -0.12285 0.31385 103 3PX 0.04839 -0.08227 -0.05149 0.10401 -0.10839 104 3PY -0.04839 0.08227 0.10401 -0.05149 0.10839 105 3PZ -0.08156 0.07200 0.11072 -0.11072 0.14680 106 14 C 1S -0.09713 0.20465 -0.25707 0.25707 0.25707 107 2S 0.66416 -1.34353 1.26369 -1.26369 -1.26369 108 2PX -0.02251 0.02109 0.03757 0.02662 0.02662 109 2PY 0.02251 -0.02109 0.02662 0.03757 -0.02662 110 2PZ 0.02251 -0.02109 0.02662 -0.02662 0.03757 111 3S -0.79963 -1.16648 1.33818 -1.33818 -1.33818 112 3PX 0.20951 0.05607 -0.34682 -0.00738 -0.00738 113 3PY -0.20951 -0.05607 -0.00738 -0.34682 0.00738 114 3PZ -0.20951 -0.05607 -0.00738 0.00738 -0.34682 115 4XX -0.41118 0.92670 -1.01664 1.04824 1.04824 116 4YY -0.41118 0.92670 -1.04824 1.01664 1.04824 117 4ZZ -0.41118 0.92670 -1.04824 1.04824 1.01664 118 4XY -0.12990 -0.01672 -0.08017 0.08017 -0.02691 119 4XZ -0.12990 -0.01672 -0.08017 -0.02691 0.08017 120 4YZ 0.12990 0.01672 -0.02691 -0.08017 -0.08017 121 15 H 1S 0.15527 -0.09957 0.11236 -0.11236 -0.10734 122 2S 0.02936 0.18071 -0.12285 0.12285 0.31385 123 3PX -0.04839 0.08227 -0.05149 0.10401 0.10839 124 3PY 0.04839 -0.08227 0.10401 -0.05149 -0.10839 125 3PZ -0.08156 0.07200 -0.11072 0.11072 0.14680 126 16 H 1S 0.15527 -0.09957 0.10734 -0.11236 -0.11236 127 2S 0.02936 0.18071 -0.31385 0.12285 0.12285 128 3PX 0.08156 -0.07200 0.14680 -0.11072 -0.11072 129 3PY 0.04839 -0.08227 0.10839 -0.05149 -0.10401 130 3PZ 0.04839 -0.08227 0.10839 -0.10401 -0.05149 131 17 H 1S 0.15527 -0.09957 0.11236 -0.10734 -0.11236 132 2S 0.02936 0.18071 -0.12285 0.31385 0.12285 133 3PX -0.04839 0.08227 -0.05149 0.10839 0.10401 134 3PY -0.08156 0.07200 -0.11072 0.14680 0.11072 135 3PZ 0.04839 -0.08227 0.10401 -0.10839 -0.05149 Density Matrix: 1 2 3 4 5 1 1 N 1S 2.05981 2 2S -0.11907 0.40080 3 2PX 0.00000 0.00000 0.53108 4 2PY 0.00000 0.00000 0.00000 0.53108 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.53108 6 3S -0.22669 0.50010 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.30749 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.30749 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.30749 10 4XX -0.01350 -0.00723 0.00000 0.00000 0.00000 11 4YY -0.01350 -0.00723 0.00000 0.00000 0.00000 12 4ZZ -0.01350 -0.00723 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.01607 14 4XZ 0.00000 0.00000 0.00000 0.01607 0.00000 15 4YZ 0.00000 0.00000 0.01607 0.00000 0.00000 16 2 C 1S 0.00668 -0.00964 -0.03323 -0.03323 -0.03323 17 2S -0.01105 0.01515 0.06747 0.06747 0.06747 18 2PX 0.03003 -0.06608 -0.11267 -0.11478 -0.11478 19 2PY 0.03003 -0.06608 -0.11478 -0.11267 -0.11478 20 2PZ 0.03003 -0.06608 -0.11478 -0.11478 -0.11267 21 3S 0.02245 -0.05583 0.03409 0.03409 0.03409 22 3PX 0.00114 -0.00269 -0.04484 -0.02966 -0.02966 23 3PY 0.00114 -0.00269 -0.02966 -0.04484 -0.02966 24 3PZ 0.00114 -0.00269 -0.02966 -0.02966 -0.04484 25 4XX -0.00055 0.00176 -0.00955 0.00298 0.00298 26 4YY -0.00055 0.00176 0.00298 -0.00955 0.00298 27 4ZZ -0.00055 0.00176 0.00298 0.00298 -0.00955 28 4XY -0.00417 0.00939 0.00490 0.00490 0.01560 29 4XZ -0.00417 0.00939 0.00490 0.01560 0.00490 30 4YZ -0.00417 0.00939 0.01560 0.00490 0.00490 31 3 H 1S 0.00746 -0.01947 -0.03041 -0.03041 0.00015 32 2S 0.00522 -0.01253 -0.04534 -0.04534 0.00422 33 3PX 0.00038 -0.00049 -0.00157 -0.00118 -0.00161 34 3PY 0.00038 -0.00049 -0.00118 -0.00157 -0.00161 35 3PZ 0.00037 -0.00090 -0.00151 -0.00151 -0.00181 36 4 H 1S 0.00746 -0.01947 0.00015 -0.03041 -0.03041 37 2S 0.00522 -0.01253 0.00422 -0.04534 -0.04534 38 3PX 0.00037 -0.00090 -0.00181 -0.00151 -0.00151 39 3PY 0.00038 -0.00049 -0.00161 -0.00157 -0.00118 40 3PZ 0.00038 -0.00049 -0.00161 -0.00118 -0.00157 41 5 H 1S 0.00746 -0.01947 -0.03041 0.00015 -0.03041 42 2S 0.00522 -0.01253 -0.04534 0.00422 -0.04534 43 3PX 0.00038 -0.00049 -0.00157 -0.00161 -0.00118 44 3PY 0.00037 -0.00090 -0.00151 -0.00181 -0.00151 45 3PZ 0.00038 -0.00049 -0.00118 -0.00161 -0.00157 46 6 C 1S 0.00668 -0.00964 0.03323 0.03323 -0.03323 47 2S -0.01105 0.01515 -0.06747 -0.06747 0.06747 48 2PX -0.03003 0.06608 -0.11267 -0.11478 0.11478 49 2PY -0.03003 0.06608 -0.11478 -0.11267 0.11478 50 2PZ 0.03003 -0.06608 0.11478 0.11478 -0.11267 51 3S 0.02245 -0.05583 -0.03409 -0.03409 0.03409 52 3PX -0.00114 0.00269 -0.04484 -0.02966 0.02966 53 3PY -0.00114 0.00269 -0.02966 -0.04484 0.02966 54 3PZ 0.00114 -0.00269 0.02966 0.02966 -0.04484 55 4XX -0.00055 0.00176 0.00955 -0.00298 0.00298 56 4YY -0.00055 0.00176 -0.00298 0.00955 0.00298 57 4ZZ -0.00055 0.00176 -0.00298 -0.00298 -0.00955 58 4XY -0.00417 0.00939 -0.00490 -0.00490 0.01560 59 4XZ 0.00417 -0.00939 0.00490 0.01560 -0.00490 60 4YZ 0.00417 -0.00939 0.01560 0.00490 -0.00490 61 7 H 1S 0.00746 -0.01947 0.03041 -0.00015 -0.03041 62 2S 0.00522 -0.01253 0.04534 -0.00422 -0.04534 63 3PX -0.00038 0.00049 -0.00157 -0.00161 0.00118 64 3PY -0.00037 0.00090 -0.00151 -0.00181 0.00151 65 3PZ 0.00038 -0.00049 0.00118 0.00161 -0.00157 66 8 H 1S 0.00746 -0.01947 0.03041 0.03041 0.00015 67 2S 0.00522 -0.01253 0.04534 0.04534 0.00422 68 3PX -0.00038 0.00049 -0.00157 -0.00118 0.00161 69 3PY -0.00038 0.00049 -0.00118 -0.00157 0.00161 70 3PZ 0.00037 -0.00090 0.00151 0.00151 -0.00181 71 9 H 1S 0.00746 -0.01947 -0.00015 0.03041 -0.03041 72 2S 0.00522 -0.01253 -0.00422 0.04534 -0.04534 73 3PX -0.00037 0.00090 -0.00181 -0.00151 0.00151 74 3PY -0.00038 0.00049 -0.00161 -0.00157 0.00118 75 3PZ 0.00038 -0.00049 0.00161 0.00118 -0.00157 76 10 C 1S 0.00668 -0.00964 0.03323 -0.03323 0.03323 77 2S -0.01105 0.01515 -0.06747 0.06747 -0.06747 78 2PX -0.03003 0.06608 -0.11267 0.11478 -0.11478 79 2PY 0.03003 -0.06608 0.11478 -0.11267 0.11478 80 2PZ -0.03003 0.06608 -0.11478 0.11478 -0.11267 81 3S 0.02245 -0.05583 -0.03409 0.03409 -0.03409 82 3PX -0.00114 0.00269 -0.04484 0.02966 -0.02966 83 3PY 0.00114 -0.00269 0.02966 -0.04484 0.02966 84 3PZ -0.00114 0.00269 -0.02966 0.02966 -0.04484 85 4XX -0.00055 0.00176 0.00955 0.00298 -0.00298 86 4YY -0.00055 0.00176 -0.00298 -0.00955 -0.00298 87 4ZZ -0.00055 0.00176 -0.00298 0.00298 0.00955 88 4XY 0.00417 -0.00939 0.00490 -0.00490 0.01560 89 4XZ -0.00417 0.00939 -0.00490 0.01560 -0.00490 90 4YZ 0.00417 -0.00939 0.01560 -0.00490 0.00490 91 11 H 1S 0.00746 -0.01947 -0.00015 -0.03041 0.03041 92 2S 0.00522 -0.01253 -0.00422 -0.04534 0.04534 93 3PX -0.00037 0.00090 -0.00181 0.00151 -0.00151 94 3PY 0.00038 -0.00049 0.00161 -0.00157 0.00118 95 3PZ -0.00038 0.00049 -0.00161 0.00118 -0.00157 96 12 H 1S 0.00746 -0.01947 0.03041 0.00015 0.03041 97 2S 0.00522 -0.01253 0.04534 0.00422 0.04534 98 3PX -0.00038 0.00049 -0.00157 0.00161 -0.00118 99 3PY 0.00037 -0.00090 0.00151 -0.00181 0.00151 100 3PZ -0.00038 0.00049 -0.00118 0.00161 -0.00157 101 13 H 1S 0.00746 -0.01947 0.03041 -0.03041 -0.00015 102 2S 0.00522 -0.01253 0.04534 -0.04534 -0.00422 103 3PX -0.00038 0.00049 -0.00157 0.00118 -0.00161 104 3PY 0.00038 -0.00049 0.00118 -0.00157 0.00161 105 3PZ -0.00037 0.00090 -0.00151 0.00151 -0.00181 106 14 C 1S 0.00668 -0.00964 -0.03323 0.03323 0.03323 107 2S -0.01105 0.01515 0.06747 -0.06747 -0.06747 108 2PX 0.03003 -0.06608 -0.11267 0.11478 0.11478 109 2PY -0.03003 0.06608 0.11478 -0.11267 -0.11478 110 2PZ -0.03003 0.06608 0.11478 -0.11478 -0.11267 111 3S 0.02245 -0.05583 0.03409 -0.03409 -0.03409 112 3PX 0.00114 -0.00269 -0.04484 0.02966 0.02966 113 3PY -0.00114 0.00269 0.02966 -0.04484 -0.02966 114 3PZ -0.00114 0.00269 0.02966 -0.02966 -0.04484 115 4XX -0.00055 0.00176 -0.00955 -0.00298 -0.00298 116 4YY -0.00055 0.00176 0.00298 0.00955 -0.00298 117 4ZZ -0.00055 0.00176 0.00298 -0.00298 0.00955 118 4XY 0.00417 -0.00939 -0.00490 0.00490 0.01560 119 4XZ 0.00417 -0.00939 -0.00490 0.01560 0.00490 120 4YZ -0.00417 0.00939 0.01560 -0.00490 -0.00490 121 15 H 1S 0.00746 -0.01947 -0.03041 0.03041 -0.00015 122 2S 0.00522 -0.01253 -0.04534 0.04534 -0.00422 123 3PX 0.00038 -0.00049 -0.00157 0.00118 0.00161 124 3PY -0.00038 0.00049 0.00118 -0.00157 -0.00161 125 3PZ -0.00037 0.00090 0.00151 -0.00151 -0.00181 126 16 H 1S 0.00746 -0.01947 0.00015 0.03041 0.03041 127 2S 0.00522 -0.01253 0.00422 0.04534 0.04534 128 3PX 0.00037 -0.00090 -0.00181 0.00151 0.00151 129 3PY -0.00038 0.00049 0.00161 -0.00157 -0.00118 130 3PZ -0.00038 0.00049 0.00161 -0.00118 -0.00157 131 17 H 1S 0.00746 -0.01947 -0.03041 -0.00015 0.03041 132 2S 0.00522 -0.01253 -0.04534 -0.00422 0.04534 133 3PX 0.00038 -0.00049 -0.00157 0.00161 0.00118 134 3PY -0.00037 0.00090 0.00151 -0.00181 -0.00151 135 3PZ -0.00038 0.00049 0.00118 -0.00161 -0.00157 6 7 8 9 10 6 3S 0.64217 7 3PX 0.00000 0.18068 8 3PY 0.00000 0.00000 0.18068 9 3PZ 0.00000 0.00000 0.00000 0.18068 10 4XX -0.00884 0.00000 0.00000 0.00000 0.00118 11 4YY -0.00884 0.00000 0.00000 0.00000 -0.00019 12 4ZZ -0.00884 0.00000 0.00000 0.00000 -0.00019 13 4XY 0.00000 0.00000 0.00000 0.00784 0.00000 14 4XZ 0.00000 0.00000 0.00784 0.00000 0.00000 15 4YZ 0.00000 0.00784 0.00000 0.00000 0.00000 16 2 C 1S 0.00461 -0.01284 -0.01284 -0.01284 -0.00055 17 2S -0.01276 0.02772 0.02772 0.02772 0.00066 18 2PX -0.08958 -0.05808 -0.07260 -0.07260 0.00954 19 2PY -0.08958 -0.07260 -0.05808 -0.07260 -0.00282 20 2PZ -0.08958 -0.07260 -0.07260 -0.05808 -0.00282 21 3S -0.09908 0.00656 0.00656 0.00656 0.00178 22 3PX -0.00502 -0.02226 -0.01933 -0.01933 0.00441 23 3PY -0.00502 -0.01933 -0.02226 -0.01933 -0.00207 24 3PZ -0.00502 -0.01933 -0.01933 -0.02226 -0.00207 25 4XX 0.00289 -0.00544 0.00209 0.00209 -0.00014 26 4YY 0.00289 0.00209 -0.00544 0.00209 0.00000 27 4ZZ 0.00289 0.00209 0.00209 -0.00544 0.00000 28 4XY 0.01226 0.00316 0.00316 0.00870 -0.00005 29 4XZ 0.01226 0.00316 0.00870 0.00316 -0.00005 30 4YZ 0.01226 0.00870 0.00316 0.00316 -0.00042 31 3 H 1S -0.03827 -0.01887 -0.01887 -0.01092 0.00356 32 2S -0.02080 -0.02474 -0.02474 -0.00354 0.00207 33 3PX -0.00001 -0.00069 -0.00066 -0.00057 0.00004 34 3PY -0.00001 -0.00066 -0.00069 -0.00057 -0.00020 35 3PZ -0.00187 -0.00117 -0.00117 -0.00132 0.00006 36 4 H 1S -0.03827 -0.01092 -0.01887 -0.01887 -0.00493 37 2S -0.02080 -0.00354 -0.02474 -0.02474 -0.00308 38 3PX -0.00187 -0.00132 -0.00117 -0.00117 -0.00001 39 3PY -0.00001 -0.00057 -0.00069 -0.00066 0.00012 40 3PZ -0.00001 -0.00057 -0.00066 -0.00069 0.00012 41 5 H 1S -0.03827 -0.01887 -0.01092 -0.01887 0.00356 42 2S -0.02080 -0.02474 -0.00354 -0.02474 0.00207 43 3PX -0.00001 -0.00069 -0.00057 -0.00066 0.00004 44 3PY -0.00187 -0.00117 -0.00132 -0.00117 0.00006 45 3PZ -0.00001 -0.00066 -0.00057 -0.00069 -0.00020 46 6 C 1S 0.00461 0.01284 0.01284 -0.01284 -0.00055 47 2S -0.01276 -0.02772 -0.02772 0.02772 0.00066 48 2PX 0.08958 -0.05808 -0.07260 0.07260 -0.00954 49 2PY 0.08958 -0.07260 -0.05808 0.07260 0.00282 50 2PZ -0.08958 0.07260 0.07260 -0.05808 -0.00282 51 3S -0.09908 -0.00656 -0.00656 0.00656 0.00178 52 3PX 0.00502 -0.02226 -0.01933 0.01933 -0.00441 53 3PY 0.00502 -0.01933 -0.02226 0.01933 0.00207 54 3PZ -0.00502 0.01933 0.01933 -0.02226 -0.00207 55 4XX 0.00289 0.00544 -0.00209 0.00209 -0.00014 56 4YY 0.00289 -0.00209 0.00544 0.00209 0.00000 57 4ZZ 0.00289 -0.00209 -0.00209 -0.00544 0.00000 58 4XY 0.01226 -0.00316 -0.00316 0.00870 -0.00005 59 4XZ -0.01226 0.00316 0.00870 -0.00316 0.00005 60 4YZ -0.01226 0.00870 0.00316 -0.00316 0.00042 61 7 H 1S -0.03827 0.01887 0.01092 -0.01887 0.00356 62 2S -0.02080 0.02474 0.00354 -0.02474 0.00207 63 3PX 0.00001 -0.00069 -0.00057 0.00066 -0.00004 64 3PY 0.00187 -0.00117 -0.00132 0.00117 -0.00006 65 3PZ -0.00001 0.00066 0.00057 -0.00069 -0.00020 66 8 H 1S -0.03827 0.01887 0.01887 -0.01092 0.00356 67 2S -0.02080 0.02474 0.02474 -0.00354 0.00207 68 3PX 0.00001 -0.00069 -0.00066 0.00057 -0.00004 69 3PY 0.00001 -0.00066 -0.00069 0.00057 0.00020 70 3PZ -0.00187 0.00117 0.00117 -0.00132 0.00006 71 9 H 1S -0.03827 0.01092 0.01887 -0.01887 -0.00493 72 2S -0.02080 0.00354 0.02474 -0.02474 -0.00308 73 3PX 0.00187 -0.00132 -0.00117 0.00117 0.00001 74 3PY 0.00001 -0.00057 -0.00069 0.00066 -0.00012 75 3PZ -0.00001 0.00057 0.00066 -0.00069 0.00012 76 10 C 1S 0.00461 0.01284 -0.01284 0.01284 -0.00055 77 2S -0.01276 -0.02772 0.02772 -0.02772 0.00066 78 2PX 0.08958 -0.05808 0.07260 -0.07260 -0.00954 79 2PY -0.08958 0.07260 -0.05808 0.07260 -0.00282 80 2PZ 0.08958 -0.07260 0.07260 -0.05808 0.00282 81 3S -0.09908 -0.00656 0.00656 -0.00656 0.00178 82 3PX 0.00502 -0.02226 0.01933 -0.01933 -0.00441 83 3PY -0.00502 0.01933 -0.02226 0.01933 -0.00207 84 3PZ 0.00502 -0.01933 0.01933 -0.02226 0.00207 85 4XX 0.00289 0.00544 0.00209 -0.00209 -0.00014 86 4YY 0.00289 -0.00209 -0.00544 -0.00209 0.00000 87 4ZZ 0.00289 -0.00209 0.00209 0.00544 0.00000 88 4XY -0.01226 0.00316 -0.00316 0.00870 0.00005 89 4XZ 0.01226 -0.00316 0.00870 -0.00316 -0.00005 90 4YZ -0.01226 0.00870 -0.00316 0.00316 0.00042 91 11 H 1S -0.03827 0.01092 -0.01887 0.01887 -0.00493 92 2S -0.02080 0.00354 -0.02474 0.02474 -0.00308 93 3PX 0.00187 -0.00132 0.00117 -0.00117 0.00001 94 3PY -0.00001 0.00057 -0.00069 0.00066 0.00012 95 3PZ 0.00001 -0.00057 0.00066 -0.00069 -0.00012 96 12 H 1S -0.03827 0.01887 -0.01092 0.01887 0.00356 97 2S -0.02080 0.02474 -0.00354 0.02474 0.00207 98 3PX 0.00001 -0.00069 0.00057 -0.00066 -0.00004 99 3PY -0.00187 0.00117 -0.00132 0.00117 0.00006 100 3PZ 0.00001 -0.00066 0.00057 -0.00069 0.00020 101 13 H 1S -0.03827 0.01887 -0.01887 0.01092 0.00356 102 2S -0.02080 0.02474 -0.02474 0.00354 0.00207 103 3PX 0.00001 -0.00069 0.00066 -0.00057 -0.00004 104 3PY -0.00001 0.00066 -0.00069 0.00057 -0.00020 105 3PZ 0.00187 -0.00117 0.00117 -0.00132 -0.00006 106 14 C 1S 0.00461 -0.01284 0.01284 0.01284 -0.00055 107 2S -0.01276 0.02772 -0.02772 -0.02772 0.00066 108 2PX -0.08958 -0.05808 0.07260 0.07260 0.00954 109 2PY 0.08958 0.07260 -0.05808 -0.07260 0.00282 110 2PZ 0.08958 0.07260 -0.07260 -0.05808 0.00282 111 3S -0.09908 0.00656 -0.00656 -0.00656 0.00178 112 3PX -0.00502 -0.02226 0.01933 0.01933 0.00441 113 3PY 0.00502 0.01933 -0.02226 -0.01933 0.00207 114 3PZ 0.00502 0.01933 -0.01933 -0.02226 0.00207 115 4XX 0.00289 -0.00544 -0.00209 -0.00209 -0.00014 116 4YY 0.00289 0.00209 0.00544 -0.00209 0.00000 117 4ZZ 0.00289 0.00209 -0.00209 0.00544 0.00000 118 4XY -0.01226 -0.00316 0.00316 0.00870 0.00005 119 4XZ -0.01226 -0.00316 0.00870 0.00316 0.00005 120 4YZ 0.01226 0.00870 -0.00316 -0.00316 -0.00042 121 15 H 1S -0.03827 -0.01887 0.01887 0.01092 0.00356 122 2S -0.02080 -0.02474 0.02474 0.00354 0.00207 123 3PX -0.00001 -0.00069 0.00066 0.00057 0.00004 124 3PY 0.00001 0.00066 -0.00069 -0.00057 0.00020 125 3PZ 0.00187 0.00117 -0.00117 -0.00132 -0.00006 126 16 H 1S -0.03827 -0.01092 0.01887 0.01887 -0.00493 127 2S -0.02080 -0.00354 0.02474 0.02474 -0.00308 128 3PX -0.00187 -0.00132 0.00117 0.00117 -0.00001 129 3PY 0.00001 0.00057 -0.00069 -0.00066 -0.00012 130 3PZ 0.00001 0.00057 -0.00066 -0.00069 -0.00012 131 17 H 1S -0.03827 -0.01887 0.01092 0.01887 0.00356 132 2S -0.02080 -0.02474 0.00354 0.02474 0.00207 133 3PX -0.00001 -0.00069 0.00057 0.00066 0.00004 134 3PY 0.00187 0.00117 -0.00132 -0.00117 -0.00006 135 3PZ 0.00001 0.00066 -0.00057 -0.00069 0.00020 11 12 13 14 15 11 4YY 0.00118 12 4ZZ -0.00019 0.00118 13 4XY 0.00000 0.00000 0.00136 14 4XZ 0.00000 0.00000 0.00000 0.00136 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00136 16 2 C 1S -0.00055 -0.00055 -0.00381 -0.00381 -0.00381 17 2S 0.00066 0.00066 0.00697 0.00697 0.00697 18 2PX -0.00282 -0.00282 0.00024 0.00024 -0.00947 19 2PY 0.00954 -0.00282 0.00024 -0.00947 0.00024 20 2PZ -0.00282 0.00954 -0.00947 0.00024 0.00024 21 3S 0.00178 0.00178 0.00741 0.00741 0.00741 22 3PX -0.00207 -0.00207 0.00040 0.00040 -0.00426 23 3PY 0.00441 -0.00207 0.00040 -0.00426 0.00040 24 3PZ -0.00207 0.00441 -0.00426 0.00040 0.00040 25 4XX 0.00000 0.00000 -0.00009 -0.00009 -0.00029 26 4YY -0.00014 0.00000 -0.00009 -0.00029 -0.00009 27 4ZZ 0.00000 -0.00014 -0.00029 -0.00009 -0.00009 28 4XY -0.00005 -0.00042 0.00077 -0.00004 -0.00004 29 4XZ -0.00042 -0.00005 -0.00004 0.00077 -0.00004 30 4YZ -0.00005 -0.00005 -0.00004 -0.00004 0.00077 31 3 H 1S 0.00356 -0.00493 0.00664 -0.00150 -0.00150 32 2S 0.00207 -0.00308 0.00409 -0.00305 -0.00305 33 3PX -0.00020 0.00012 -0.00026 0.00002 -0.00015 34 3PY 0.00004 0.00012 -0.00026 -0.00015 0.00002 35 3PZ 0.00006 -0.00001 0.00005 0.00008 0.00008 36 4 H 1S 0.00356 0.00356 -0.00150 -0.00150 0.00664 37 2S 0.00207 0.00207 -0.00305 -0.00305 0.00409 38 3PX 0.00006 0.00006 0.00008 0.00008 0.00005 39 3PY 0.00004 -0.00020 0.00002 -0.00015 -0.00026 40 3PZ -0.00020 0.00004 -0.00015 0.00002 -0.00026 41 5 H 1S -0.00493 0.00356 -0.00150 0.00664 -0.00150 42 2S -0.00308 0.00207 -0.00305 0.00409 -0.00305 43 3PX 0.00012 -0.00020 0.00002 -0.00026 -0.00015 44 3PY -0.00001 0.00006 0.00008 0.00005 0.00008 45 3PZ 0.00012 0.00004 -0.00015 -0.00026 0.00002 46 6 C 1S -0.00055 -0.00055 -0.00381 0.00381 0.00381 47 2S 0.00066 0.00066 0.00697 -0.00697 -0.00697 48 2PX 0.00282 0.00282 -0.00024 0.00024 -0.00947 49 2PY -0.00954 0.00282 -0.00024 -0.00947 0.00024 50 2PZ -0.00282 0.00954 -0.00947 -0.00024 -0.00024 51 3S 0.00178 0.00178 0.00741 -0.00741 -0.00741 52 3PX 0.00207 0.00207 -0.00040 0.00040 -0.00426 53 3PY -0.00441 0.00207 -0.00040 -0.00426 0.00040 54 3PZ -0.00207 0.00441 -0.00426 -0.00040 -0.00040 55 4XX 0.00000 0.00000 -0.00009 0.00009 0.00029 56 4YY -0.00014 0.00000 -0.00009 0.00029 0.00009 57 4ZZ 0.00000 -0.00014 -0.00029 0.00009 0.00009 58 4XY -0.00005 -0.00042 0.00077 0.00004 0.00004 59 4XZ 0.00042 0.00005 0.00004 0.00077 -0.00004 60 4YZ 0.00005 0.00005 0.00004 -0.00004 0.00077 61 7 H 1S -0.00493 0.00356 -0.00150 -0.00664 0.00150 62 2S -0.00308 0.00207 -0.00305 -0.00409 0.00305 63 3PX -0.00012 0.00020 -0.00002 -0.00026 -0.00015 64 3PY 0.00001 -0.00006 -0.00008 0.00005 0.00008 65 3PZ 0.00012 0.00004 -0.00015 0.00026 -0.00002 66 8 H 1S 0.00356 -0.00493 0.00664 0.00150 0.00150 67 2S 0.00207 -0.00308 0.00409 0.00305 0.00305 68 3PX 0.00020 -0.00012 0.00026 0.00002 -0.00015 69 3PY -0.00004 -0.00012 0.00026 -0.00015 0.00002 70 3PZ 0.00006 -0.00001 0.00005 -0.00008 -0.00008 71 9 H 1S 0.00356 0.00356 -0.00150 0.00150 -0.00664 72 2S 0.00207 0.00207 -0.00305 0.00305 -0.00409 73 3PX -0.00006 -0.00006 -0.00008 0.00008 0.00005 74 3PY -0.00004 0.00020 -0.00002 -0.00015 -0.00026 75 3PZ -0.00020 0.00004 -0.00015 -0.00002 0.00026 76 10 C 1S -0.00055 -0.00055 0.00381 -0.00381 0.00381 77 2S 0.00066 0.00066 -0.00697 0.00697 -0.00697 78 2PX 0.00282 0.00282 0.00024 -0.00024 -0.00947 79 2PY 0.00954 -0.00282 -0.00024 -0.00947 -0.00024 80 2PZ 0.00282 -0.00954 -0.00947 -0.00024 0.00024 81 3S 0.00178 0.00178 -0.00741 0.00741 -0.00741 82 3PX 0.00207 0.00207 0.00040 -0.00040 -0.00426 83 3PY 0.00441 -0.00207 -0.00040 -0.00426 -0.00040 84 3PZ 0.00207 -0.00441 -0.00426 -0.00040 0.00040 85 4XX 0.00000 0.00000 0.00009 -0.00009 0.00029 86 4YY -0.00014 0.00000 0.00009 -0.00029 0.00009 87 4ZZ 0.00000 -0.00014 0.00029 -0.00009 0.00009 88 4XY 0.00005 0.00042 0.00077 0.00004 -0.00004 89 4XZ -0.00042 -0.00005 0.00004 0.00077 0.00004 90 4YZ 0.00005 0.00005 -0.00004 0.00004 0.00077 91 11 H 1S 0.00356 0.00356 0.00150 -0.00150 -0.00664 92 2S 0.00207 0.00207 0.00305 -0.00305 -0.00409 93 3PX -0.00006 -0.00006 0.00008 -0.00008 0.00005 94 3PY 0.00004 -0.00020 -0.00002 -0.00015 0.00026 95 3PZ 0.00020 -0.00004 -0.00015 -0.00002 -0.00026 96 12 H 1S -0.00493 0.00356 0.00150 0.00664 0.00150 97 2S -0.00308 0.00207 0.00305 0.00409 0.00305 98 3PX -0.00012 0.00020 0.00002 0.00026 -0.00015 99 3PY -0.00001 0.00006 -0.00008 0.00005 -0.00008 100 3PZ -0.00012 -0.00004 -0.00015 0.00026 0.00002 101 13 H 1S 0.00356 -0.00493 -0.00664 -0.00150 0.00150 102 2S 0.00207 -0.00308 -0.00409 -0.00305 0.00305 103 3PX 0.00020 -0.00012 -0.00026 -0.00002 -0.00015 104 3PY 0.00004 0.00012 0.00026 -0.00015 -0.00002 105 3PZ -0.00006 0.00001 0.00005 -0.00008 0.00008 106 14 C 1S -0.00055 -0.00055 0.00381 0.00381 -0.00381 107 2S 0.00066 0.00066 -0.00697 -0.00697 0.00697 108 2PX -0.00282 -0.00282 -0.00024 -0.00024 -0.00947 109 2PY -0.00954 0.00282 0.00024 -0.00947 -0.00024 110 2PZ 0.00282 -0.00954 -0.00947 0.00024 -0.00024 111 3S 0.00178 0.00178 -0.00741 -0.00741 0.00741 112 3PX -0.00207 -0.00207 -0.00040 -0.00040 -0.00426 113 3PY -0.00441 0.00207 0.00040 -0.00426 -0.00040 114 3PZ 0.00207 -0.00441 -0.00426 0.00040 -0.00040 115 4XX 0.00000 0.00000 0.00009 0.00009 -0.00029 116 4YY -0.00014 0.00000 0.00009 0.00029 -0.00009 117 4ZZ 0.00000 -0.00014 0.00029 0.00009 -0.00009 118 4XY 0.00005 0.00042 0.00077 -0.00004 0.00004 119 4XZ 0.00042 0.00005 -0.00004 0.00077 0.00004 120 4YZ -0.00005 -0.00005 0.00004 0.00004 0.00077 121 15 H 1S 0.00356 -0.00493 -0.00664 0.00150 -0.00150 122 2S 0.00207 -0.00308 -0.00409 0.00305 -0.00305 123 3PX -0.00020 0.00012 0.00026 -0.00002 -0.00015 124 3PY -0.00004 -0.00012 -0.00026 -0.00015 -0.00002 125 3PZ -0.00006 0.00001 0.00005 0.00008 -0.00008 126 16 H 1S 0.00356 0.00356 0.00150 0.00150 0.00664 127 2S 0.00207 0.00207 0.00305 0.00305 0.00409 128 3PX 0.00006 0.00006 -0.00008 -0.00008 0.00005 129 3PY -0.00004 0.00020 0.00002 -0.00015 0.00026 130 3PZ 0.00020 -0.00004 -0.00015 0.00002 0.00026 131 17 H 1S -0.00493 0.00356 0.00150 -0.00664 -0.00150 132 2S -0.00308 0.00207 0.00305 -0.00409 -0.00305 133 3PX 0.00012 -0.00020 -0.00002 0.00026 -0.00015 134 3PY 0.00001 -0.00006 0.00008 0.00005 -0.00008 135 3PZ -0.00012 -0.00004 -0.00015 -0.00026 -0.00002 16 17 18 19 20 16 2 C 1S 2.05256 17 2S -0.05908 0.31573 18 2PX -0.00989 0.01631 0.39266 19 2PY -0.00989 0.01631 -0.04565 0.39266 20 2PZ -0.00989 0.01631 -0.04565 -0.04565 0.39266 21 3S -0.17760 0.28732 0.04312 0.04312 0.04312 22 3PX -0.00098 0.00416 0.16216 -0.03887 -0.03887 23 3PY -0.00098 0.00416 -0.03887 0.16216 -0.03887 24 3PZ -0.00098 0.00416 -0.03887 -0.03887 0.16216 25 4XX -0.01402 -0.00796 -0.00397 0.00053 0.00053 26 4YY -0.01402 -0.00796 0.00053 -0.00397 0.00053 27 4ZZ -0.01402 -0.00796 0.00053 0.00053 -0.00397 28 4XY 0.00003 -0.00028 -0.00115 -0.00115 -0.02167 29 4XZ 0.00003 -0.00028 -0.00115 -0.02167 -0.00115 30 4YZ 0.00003 -0.00028 -0.02167 -0.00115 -0.00115 31 3 H 1S -0.05842 0.11410 0.15089 0.15089 -0.16924 32 2S -0.01082 0.03058 0.10989 0.10989 -0.12494 33 3PX 0.00309 -0.00580 0.00120 -0.00636 0.00473 34 3PY 0.00309 -0.00580 -0.00636 0.00120 0.00473 35 3PZ -0.00368 0.00660 0.00326 0.00326 0.00196 36 4 H 1S -0.05842 0.11410 -0.16924 0.15089 0.15089 37 2S -0.01082 0.03058 -0.12494 0.10989 0.10989 38 3PX -0.00368 0.00660 0.00196 0.00326 0.00326 39 3PY 0.00309 -0.00580 0.00473 0.00120 -0.00636 40 3PZ 0.00309 -0.00580 0.00473 -0.00636 0.00120 41 5 H 1S -0.05842 0.11410 0.15089 -0.16924 0.15089 42 2S -0.01082 0.03058 0.10989 -0.12494 0.10989 43 3PX 0.00309 -0.00580 0.00120 0.00473 -0.00636 44 3PY -0.00368 0.00660 0.00326 0.00196 0.00326 45 3PZ 0.00309 -0.00580 -0.00636 0.00473 0.00120 46 6 C 1S -0.00341 0.00556 -0.00827 -0.00827 0.00334 47 2S 0.00556 -0.01314 0.01910 0.01910 -0.00787 48 2PX 0.00827 -0.01910 0.01545 0.03942 0.00396 49 2PY 0.00827 -0.01910 0.03942 0.01545 0.00396 50 2PZ 0.00334 -0.00787 -0.00396 -0.00396 -0.00851 51 3S 0.01191 -0.01696 0.04000 0.04000 -0.03428 52 3PX 0.00625 -0.00953 0.00400 0.02794 0.00334 53 3PY 0.00625 -0.00953 0.02794 0.00400 0.00334 54 3PZ 0.00593 -0.00970 -0.00313 -0.00313 0.00655 55 4XX -0.00065 0.00106 -0.00240 -0.00298 -0.00147 56 4YY -0.00065 0.00106 -0.00298 -0.00240 -0.00147 57 4ZZ 0.00002 -0.00070 0.00320 0.00320 0.00298 58 4XY -0.00071 0.00181 -0.00436 -0.00436 -0.00116 59 4XZ -0.00093 0.00212 -0.00267 -0.00336 -0.00026 60 4YZ -0.00093 0.00212 -0.00336 -0.00267 -0.00026 61 7 H 1S 0.00378 -0.00865 0.01608 0.00448 -0.00229 62 2S 0.00095 -0.00414 0.00218 0.00950 0.00570 63 3PX 0.00007 -0.00047 0.00042 0.00098 0.00038 64 3PY -0.00016 0.00014 -0.00041 0.00075 0.00074 65 3PZ -0.00024 0.00031 -0.00054 0.00009 0.00025 66 8 H 1S -0.00759 0.01738 -0.02491 -0.02491 -0.00649 67 2S -0.00750 0.01903 -0.03834 -0.03834 -0.00080 68 3PX -0.00008 0.00022 -0.00011 0.00024 -0.00025 69 3PY -0.00008 0.00022 0.00024 -0.00011 -0.00025 70 3PZ 0.00015 -0.00021 -0.00026 -0.00026 -0.00006 71 9 H 1S 0.00378 -0.00865 0.00448 0.01608 -0.00229 72 2S 0.00095 -0.00414 0.00950 0.00218 0.00570 73 3PX -0.00016 0.00014 0.00075 -0.00041 0.00074 74 3PY 0.00007 -0.00047 0.00098 0.00042 0.00038 75 3PZ -0.00024 0.00031 0.00009 -0.00054 0.00025 76 10 C 1S -0.00341 0.00556 -0.00827 0.00334 -0.00827 77 2S 0.00556 -0.01314 0.01910 -0.00787 0.01910 78 2PX 0.00827 -0.01910 0.01545 0.00396 0.03942 79 2PY 0.00334 -0.00787 -0.00396 -0.00851 -0.00396 80 2PZ 0.00827 -0.01910 0.03942 0.00396 0.01545 81 3S 0.01191 -0.01696 0.04000 -0.03428 0.04000 82 3PX 0.00625 -0.00953 0.00400 0.00334 0.02794 83 3PY 0.00593 -0.00970 -0.00313 0.00655 -0.00313 84 3PZ 0.00625 -0.00953 0.02794 0.00334 0.00400 85 4XX -0.00065 0.00106 -0.00240 -0.00147 -0.00298 86 4YY 0.00002 -0.00070 0.00320 0.00298 0.00320 87 4ZZ -0.00065 0.00106 -0.00298 -0.00147 -0.00240 88 4XY -0.00093 0.00212 -0.00267 -0.00026 -0.00336 89 4XZ -0.00071 0.00181 -0.00436 -0.00116 -0.00436 90 4YZ -0.00093 0.00212 -0.00336 -0.00026 -0.00267 91 11 H 1S 0.00378 -0.00865 0.00448 -0.00229 0.01608 92 2S 0.00095 -0.00414 0.00950 0.00570 0.00218 93 3PX -0.00016 0.00014 0.00075 0.00074 -0.00041 94 3PY -0.00024 0.00031 0.00009 0.00025 -0.00054 95 3PZ 0.00007 -0.00047 0.00098 0.00038 0.00042 96 12 H 1S -0.00759 0.01738 -0.02491 -0.00649 -0.02491 97 2S -0.00750 0.01903 -0.03834 -0.00080 -0.03834 98 3PX -0.00008 0.00022 -0.00011 -0.00025 0.00024 99 3PY 0.00015 -0.00021 -0.00026 -0.00006 -0.00026 100 3PZ -0.00008 0.00022 0.00024 -0.00025 -0.00011 101 13 H 1S 0.00378 -0.00865 0.01608 -0.00229 0.00448 102 2S 0.00095 -0.00414 0.00218 0.00570 0.00950 103 3PX 0.00007 -0.00047 0.00042 0.00038 0.00098 104 3PY -0.00024 0.00031 -0.00054 0.00025 0.00009 105 3PZ -0.00016 0.00014 -0.00041 0.00074 0.00075 106 14 C 1S -0.00341 0.00556 0.00334 -0.00827 -0.00827 107 2S 0.00556 -0.01314 -0.00787 0.01910 0.01910 108 2PX 0.00334 -0.00787 -0.00851 -0.00396 -0.00396 109 2PY 0.00827 -0.01910 0.00396 0.01545 0.03942 110 2PZ 0.00827 -0.01910 0.00396 0.03942 0.01545 111 3S 0.01191 -0.01696 -0.03428 0.04000 0.04000 112 3PX 0.00593 -0.00970 0.00655 -0.00313 -0.00313 113 3PY 0.00625 -0.00953 0.00334 0.00400 0.02794 114 3PZ 0.00625 -0.00953 0.00334 0.02794 0.00400 115 4XX 0.00002 -0.00070 0.00298 0.00320 0.00320 116 4YY -0.00065 0.00106 -0.00147 -0.00240 -0.00298 117 4ZZ -0.00065 0.00106 -0.00147 -0.00298 -0.00240 118 4XY -0.00093 0.00212 -0.00026 -0.00267 -0.00336 119 4XZ -0.00093 0.00212 -0.00026 -0.00336 -0.00267 120 4YZ -0.00071 0.00181 -0.00116 -0.00436 -0.00436 121 15 H 1S 0.00378 -0.00865 -0.00229 0.01608 0.00448 122 2S 0.00095 -0.00414 0.00570 0.00218 0.00950 123 3PX -0.00024 0.00031 0.00025 -0.00054 0.00009 124 3PY 0.00007 -0.00047 0.00038 0.00042 0.00098 125 3PZ -0.00016 0.00014 0.00074 -0.00041 0.00075 126 16 H 1S -0.00759 0.01738 -0.00649 -0.02491 -0.02491 127 2S -0.00750 0.01903 -0.00080 -0.03834 -0.03834 128 3PX 0.00015 -0.00021 -0.00006 -0.00026 -0.00026 129 3PY -0.00008 0.00022 -0.00025 -0.00011 0.00024 130 3PZ -0.00008 0.00022 -0.00025 0.00024 -0.00011 131 17 H 1S 0.00378 -0.00865 -0.00229 0.00448 0.01608 132 2S 0.00095 -0.00414 0.00570 0.00950 0.00218 133 3PX -0.00024 0.00031 0.00025 0.00009 -0.00054 134 3PY -0.00016 0.00014 0.00074 0.00075 -0.00041 135 3PZ 0.00007 -0.00047 0.00038 0.00098 0.00042 21 22 23 24 25 21 3S 0.29849 22 3PX 0.00740 0.07120 23 3PY 0.00740 -0.02229 0.07120 24 3PZ 0.00740 -0.02229 -0.02229 0.07120 25 4XX -0.00676 -0.00132 0.00037 0.00037 0.00056 26 4YY -0.00676 0.00037 -0.00132 0.00037 0.00021 27 4ZZ -0.00676 0.00037 0.00037 -0.00132 0.00021 28 4XY -0.00315 0.00115 0.00115 -0.00844 0.00009 29 4XZ -0.00315 0.00115 -0.00844 0.00115 0.00009 30 4YZ -0.00315 -0.00844 0.00115 0.00115 0.00004 31 3 H 1S 0.11621 0.06141 0.06141 -0.08594 -0.00366 32 2S 0.03285 0.04543 0.04543 -0.06247 -0.00128 33 3PX -0.00530 0.00059 -0.00290 0.00219 0.00012 34 3PY -0.00530 -0.00290 0.00059 0.00219 0.00019 35 3PZ 0.00683 0.00101 0.00101 0.00038 -0.00017 36 4 H 1S 0.11621 -0.08594 0.06141 0.06141 -0.00115 37 2S 0.03285 -0.06247 0.04543 0.04543 -0.00008 38 3PX 0.00683 0.00038 0.00101 0.00101 -0.00015 39 3PY -0.00530 0.00219 0.00059 -0.00290 0.00008 40 3PZ -0.00530 0.00219 -0.00290 0.00059 0.00008 41 5 H 1S 0.11621 0.06141 -0.08594 0.06141 -0.00366 42 2S 0.03285 0.04543 -0.06247 0.04543 -0.00128 43 3PX -0.00530 0.00059 0.00219 -0.00290 0.00012 44 3PY 0.00683 0.00101 0.00038 0.00101 -0.00017 45 3PZ -0.00530 -0.00290 0.00219 0.00059 0.00019 46 6 C 1S 0.01191 -0.00625 -0.00625 0.00593 -0.00065 47 2S -0.01696 0.00953 0.00953 -0.00970 0.00106 48 2PX -0.04000 0.00400 0.02794 0.00313 0.00240 49 2PY -0.04000 0.02794 0.00400 0.00313 0.00298 50 2PZ -0.03428 -0.00334 -0.00334 0.00655 -0.00147 51 3S -0.01408 0.01464 0.01464 -0.02243 0.00004 52 3PX -0.01464 -0.00163 0.01497 0.00142 0.00091 53 3PY -0.01464 0.01497 -0.00163 0.00142 0.00064 54 3PZ -0.02243 -0.00142 -0.00142 0.00812 -0.00014 55 4XX 0.00004 -0.00091 -0.00064 -0.00014 -0.00015 56 4YY 0.00004 -0.00064 -0.00091 -0.00014 0.00016 57 4ZZ 0.00051 0.00095 0.00095 0.00102 -0.00003 58 4XY 0.00133 -0.00106 -0.00106 -0.00032 0.00016 59 4XZ 0.00360 -0.00164 -0.00178 -0.00017 -0.00011 60 4YZ 0.00360 -0.00178 -0.00164 -0.00017 -0.00031 61 7 H 1S -0.01852 0.01051 -0.00308 -0.00009 -0.00036 62 2S -0.01052 0.00247 0.00087 0.00377 -0.00070 63 3PX -0.00122 0.00027 0.00042 0.00020 0.00004 64 3PY 0.00017 -0.00019 0.00037 0.00033 0.00004 65 3PZ 0.00030 -0.00046 0.00016 0.00026 -0.00003 66 8 H 1S 0.03878 -0.01166 -0.01166 -0.00846 -0.00106 67 2S 0.03447 -0.01656 -0.01656 -0.00178 -0.00091 68 3PX 0.00068 -0.00016 0.00024 -0.00036 0.00001 69 3PY 0.00068 0.00024 -0.00016 -0.00036 0.00001 70 3PZ -0.00028 -0.00012 -0.00012 -0.00008 -0.00003 71 9 H 1S -0.01852 -0.00308 0.01051 -0.00009 -0.00010 72 2S -0.01052 0.00087 0.00247 0.00377 -0.00006 73 3PX 0.00017 0.00037 -0.00019 0.00033 0.00003 74 3PY -0.00122 0.00042 0.00027 0.00020 0.00003 75 3PZ 0.00030 0.00016 -0.00046 0.00026 -0.00002 76 10 C 1S 0.01191 -0.00625 0.00593 -0.00625 -0.00065 77 2S -0.01696 0.00953 -0.00970 0.00953 0.00106 78 2PX -0.04000 0.00400 0.00313 0.02794 0.00240 79 2PY -0.03428 -0.00334 0.00655 -0.00334 -0.00147 80 2PZ -0.04000 0.02794 0.00313 0.00400 0.00298 81 3S -0.01408 0.01464 -0.02243 0.01464 0.00004 82 3PX -0.01464 -0.00163 0.00142 0.01497 0.00091 83 3PY -0.02243 -0.00142 0.00812 -0.00142 -0.00014 84 3PZ -0.01464 0.01497 0.00142 -0.00163 0.00064 85 4XX 0.00004 -0.00091 -0.00014 -0.00064 -0.00015 86 4YY 0.00051 0.00095 0.00102 0.00095 -0.00003 87 4ZZ 0.00004 -0.00064 -0.00014 -0.00091 0.00016 88 4XY 0.00360 -0.00164 -0.00017 -0.00178 -0.00011 89 4XZ 0.00133 -0.00106 -0.00032 -0.00106 0.00016 90 4YZ 0.00360 -0.00178 -0.00017 -0.00164 -0.00031 91 11 H 1S -0.01852 -0.00308 -0.00009 0.01051 -0.00010 92 2S -0.01052 0.00087 0.00377 0.00247 -0.00006 93 3PX 0.00017 0.00037 0.00033 -0.00019 0.00003 94 3PY 0.00030 0.00016 0.00026 -0.00046 -0.00002 95 3PZ -0.00122 0.00042 0.00020 0.00027 0.00003 96 12 H 1S 0.03878 -0.01166 -0.00846 -0.01166 -0.00106 97 2S 0.03447 -0.01656 -0.00178 -0.01656 -0.00091 98 3PX 0.00068 -0.00016 -0.00036 0.00024 0.00001 99 3PY -0.00028 -0.00012 -0.00008 -0.00012 -0.00003 100 3PZ 0.00068 0.00024 -0.00036 -0.00016 0.00001 101 13 H 1S -0.01852 0.01051 -0.00009 -0.00308 -0.00036 102 2S -0.01052 0.00247 0.00377 0.00087 -0.00070 103 3PX -0.00122 0.00027 0.00020 0.00042 0.00004 104 3PY 0.00030 -0.00046 0.00026 0.00016 -0.00003 105 3PZ 0.00017 -0.00019 0.00033 0.00037 0.00004 106 14 C 1S 0.01191 0.00593 -0.00625 -0.00625 0.00002 107 2S -0.01696 -0.00970 0.00953 0.00953 -0.00070 108 2PX -0.03428 0.00655 -0.00334 -0.00334 0.00298 109 2PY -0.04000 0.00313 0.00400 0.02794 -0.00320 110 2PZ -0.04000 0.00313 0.02794 0.00400 -0.00320 111 3S -0.01408 -0.02243 0.01464 0.01464 0.00051 112 3PX -0.02243 0.00812 -0.00142 -0.00142 0.00102 113 3PY -0.01464 0.00142 -0.00163 0.01497 -0.00095 114 3PZ -0.01464 0.00142 0.01497 -0.00163 -0.00095 115 4XX 0.00051 0.00102 0.00095 0.00095 0.00011 116 4YY 0.00004 -0.00014 -0.00091 -0.00064 -0.00003 117 4ZZ 0.00004 -0.00014 -0.00064 -0.00091 -0.00003 118 4XY 0.00360 -0.00017 -0.00164 -0.00178 0.00016 119 4XZ 0.00360 -0.00017 -0.00178 -0.00164 0.00016 120 4YZ 0.00133 -0.00032 -0.00106 -0.00106 -0.00031 121 15 H 1S -0.01852 -0.00009 0.01051 -0.00308 0.00101 122 2S -0.01052 0.00377 0.00247 0.00087 0.00097 123 3PX 0.00030 0.00026 -0.00046 0.00016 0.00002 124 3PY -0.00122 0.00020 0.00027 0.00042 -0.00003 125 3PZ 0.00017 0.00033 -0.00019 0.00037 -0.00007 126 16 H 1S 0.03878 -0.00846 -0.01166 -0.01166 0.00075 127 2S 0.03447 -0.00178 -0.01656 -0.01656 0.00040 128 3PX -0.00028 -0.00008 -0.00012 -0.00012 0.00008 129 3PY 0.00068 -0.00036 -0.00016 0.00024 -0.00002 130 3PZ 0.00068 -0.00036 0.00024 -0.00016 -0.00002 131 17 H 1S -0.01852 -0.00009 -0.00308 0.01051 0.00101 132 2S -0.01052 0.00377 0.00087 0.00247 0.00097 133 3PX 0.00030 0.00026 0.00016 -0.00046 0.00002 134 3PY 0.00017 0.00033 0.00037 -0.00019 -0.00007 135 3PZ -0.00122 0.00020 0.00042 0.00027 -0.00003 26 27 28 29 30 26 4YY 0.00056 27 4ZZ 0.00021 0.00056 28 4XY 0.00009 0.00004 0.00150 29 4XZ 0.00004 0.00009 0.00028 0.00150 30 4YZ 0.00009 0.00009 0.00028 0.00028 0.00150 31 3 H 1S -0.00366 -0.00115 0.00735 -0.00840 -0.00840 32 2S -0.00128 -0.00008 0.00586 -0.00645 -0.00645 33 3PX 0.00019 0.00008 -0.00024 0.00029 -0.00007 34 3PY 0.00012 0.00008 -0.00024 -0.00007 0.00029 35 3PZ -0.00017 -0.00015 -0.00016 -0.00022 -0.00022 36 4 H 1S -0.00366 -0.00366 -0.00840 -0.00840 0.00735 37 2S -0.00128 -0.00128 -0.00645 -0.00645 0.00586 38 3PX -0.00017 -0.00017 -0.00022 -0.00022 -0.00016 39 3PY 0.00012 0.00019 0.00029 -0.00007 -0.00024 40 3PZ 0.00019 0.00012 -0.00007 0.00029 -0.00024 41 5 H 1S -0.00115 -0.00366 -0.00840 0.00735 -0.00840 42 2S -0.00008 -0.00128 -0.00645 0.00586 -0.00645 43 3PX 0.00008 0.00019 0.00029 -0.00024 -0.00007 44 3PY -0.00015 -0.00017 -0.00022 -0.00016 -0.00022 45 3PZ 0.00008 0.00012 -0.00007 -0.00024 0.00029 46 6 C 1S -0.00065 0.00002 -0.00071 0.00093 0.00093 47 2S 0.00106 -0.00070 0.00181 -0.00212 -0.00212 48 2PX 0.00298 -0.00320 0.00436 -0.00267 -0.00336 49 2PY 0.00240 -0.00320 0.00436 -0.00336 -0.00267 50 2PZ -0.00147 0.00298 -0.00116 0.00026 0.00026 51 3S 0.00004 0.00051 0.00133 -0.00360 -0.00360 52 3PX 0.00064 -0.00095 0.00106 -0.00164 -0.00178 53 3PY 0.00091 -0.00095 0.00106 -0.00178 -0.00164 54 3PZ -0.00014 0.00102 -0.00032 0.00017 0.00017 55 4XX 0.00016 -0.00003 0.00016 0.00011 0.00031 56 4YY -0.00015 -0.00003 0.00016 0.00031 0.00011 57 4ZZ -0.00003 0.00011 -0.00031 -0.00016 -0.00016 58 4XY 0.00016 -0.00031 0.00044 0.00029 0.00029 59 4XZ -0.00031 0.00016 -0.00029 0.00036 0.00006 60 4YZ -0.00011 0.00016 -0.00029 0.00006 0.00036 61 7 H 1S -0.00010 0.00101 -0.00025 -0.00161 -0.00025 62 2S -0.00006 0.00097 -0.00100 -0.00140 0.00075 63 3PX 0.00003 -0.00003 0.00005 -0.00010 -0.00006 64 3PY 0.00003 -0.00007 0.00001 -0.00005 0.00001 65 3PZ -0.00002 0.00002 -0.00004 0.00004 0.00001 66 8 H 1S -0.00106 0.00075 -0.00156 0.00217 0.00217 67 2S -0.00091 0.00040 -0.00114 0.00298 0.00298 68 3PX 0.00001 -0.00002 0.00002 0.00001 -0.00002 69 3PY 0.00001 -0.00002 0.00002 -0.00002 0.00001 70 3PZ -0.00003 0.00008 -0.00007 0.00003 0.00003 71 9 H 1S -0.00036 0.00101 -0.00025 -0.00025 -0.00161 72 2S -0.00070 0.00097 -0.00100 0.00075 -0.00140 73 3PX 0.00004 -0.00007 0.00001 0.00001 -0.00005 74 3PY 0.00004 -0.00003 0.00005 -0.00006 -0.00010 75 3PZ -0.00003 0.00002 -0.00004 0.00001 0.00004 76 10 C 1S 0.00002 -0.00065 0.00093 -0.00071 0.00093 77 2S -0.00070 0.00106 -0.00212 0.00181 -0.00212 78 2PX -0.00320 0.00298 -0.00267 0.00436 -0.00336 79 2PY 0.00298 -0.00147 0.00026 -0.00116 0.00026 80 2PZ -0.00320 0.00240 -0.00336 0.00436 -0.00267 81 3S 0.00051 0.00004 -0.00360 0.00133 -0.00360 82 3PX -0.00095 0.00064 -0.00164 0.00106 -0.00178 83 3PY 0.00102 -0.00014 0.00017 -0.00032 0.00017 84 3PZ -0.00095 0.00091 -0.00178 0.00106 -0.00164 85 4XX -0.00003 0.00016 0.00011 0.00016 0.00031 86 4YY 0.00011 -0.00003 -0.00016 -0.00031 -0.00016 87 4ZZ -0.00003 -0.00015 0.00031 0.00016 0.00011 88 4XY 0.00016 -0.00031 0.00036 -0.00029 0.00006 89 4XZ -0.00031 0.00016 0.00029 0.00044 0.00029 90 4YZ 0.00016 -0.00011 0.00006 -0.00029 0.00036 91 11 H 1S 0.00101 -0.00036 -0.00025 -0.00025 -0.00161 92 2S 0.00097 -0.00070 0.00075 -0.00100 -0.00140 93 3PX -0.00007 0.00004 0.00001 0.00001 -0.00005 94 3PY 0.00002 -0.00003 0.00001 -0.00004 0.00004 95 3PZ -0.00003 0.00004 -0.00006 0.00005 -0.00010 96 12 H 1S 0.00075 -0.00106 0.00217 -0.00156 0.00217 97 2S 0.00040 -0.00091 0.00298 -0.00114 0.00298 98 3PX -0.00002 0.00001 0.00001 0.00002 -0.00002 99 3PY 0.00008 -0.00003 0.00003 -0.00007 0.00003 100 3PZ -0.00002 0.00001 -0.00002 0.00002 0.00001 101 13 H 1S 0.00101 -0.00010 -0.00161 -0.00025 -0.00025 102 2S 0.00097 -0.00006 -0.00140 -0.00100 0.00075 103 3PX -0.00003 0.00003 -0.00010 0.00005 -0.00006 104 3PY 0.00002 -0.00002 0.00004 -0.00004 0.00001 105 3PZ -0.00007 0.00003 -0.00005 0.00001 0.00001 106 14 C 1S -0.00065 -0.00065 0.00093 0.00093 -0.00071 107 2S 0.00106 0.00106 -0.00212 -0.00212 0.00181 108 2PX -0.00147 -0.00147 0.00026 0.00026 -0.00116 109 2PY 0.00240 0.00298 -0.00267 -0.00336 0.00436 110 2PZ 0.00298 0.00240 -0.00336 -0.00267 0.00436 111 3S 0.00004 0.00004 -0.00360 -0.00360 0.00133 112 3PX -0.00014 -0.00014 0.00017 0.00017 -0.00032 113 3PY 0.00091 0.00064 -0.00164 -0.00178 0.00106 114 3PZ 0.00064 0.00091 -0.00178 -0.00164 0.00106 115 4XX -0.00003 -0.00003 -0.00016 -0.00016 -0.00031 116 4YY -0.00015 0.00016 0.00011 0.00031 0.00016 117 4ZZ 0.00016 -0.00015 0.00031 0.00011 0.00016 118 4XY -0.00011 -0.00031 0.00036 0.00006 -0.00029 119 4XZ -0.00031 -0.00011 0.00006 0.00036 -0.00029 120 4YZ 0.00016 0.00016 0.00029 0.00029 0.00044 121 15 H 1S -0.00036 -0.00010 -0.00161 -0.00025 -0.00025 122 2S -0.00070 -0.00006 -0.00140 0.00075 -0.00100 123 3PX -0.00003 -0.00002 0.00004 0.00001 -0.00004 124 3PY 0.00004 0.00003 -0.00010 -0.00006 0.00005 125 3PZ 0.00004 0.00003 -0.00005 0.00001 0.00001 126 16 H 1S -0.00106 -0.00106 0.00217 0.00217 -0.00156 127 2S -0.00091 -0.00091 0.00298 0.00298 -0.00114 128 3PX -0.00003 -0.00003 0.00003 0.00003 -0.00007 129 3PY 0.00001 0.00001 0.00001 -0.00002 0.00002 130 3PZ 0.00001 0.00001 -0.00002 0.00001 0.00002 131 17 H 1S -0.00010 -0.00036 -0.00025 -0.00161 -0.00025 132 2S -0.00006 -0.00070 0.00075 -0.00140 -0.00100 133 3PX -0.00002 -0.00003 0.00001 0.00004 -0.00004 134 3PY 0.00003 0.00004 0.00001 -0.00005 0.00001 135 3PZ 0.00003 0.00004 -0.00006 -0.00010 0.00005 31 32 33 34 35 31 3 H 1S 0.21393 32 2S 0.13968 0.10132 33 3PX -0.00564 -0.00316 0.00026 34 3PY -0.00564 -0.00316 0.00012 0.00026 35 3PZ 0.00399 0.00180 -0.00013 -0.00013 0.00021 36 4 H 1S -0.02213 -0.03571 -0.00306 0.00248 0.00307 37 2S -0.03571 -0.03165 -0.00124 0.00282 0.00119 38 3PX 0.00307 0.00119 -0.00012 -0.00010 0.00020 39 3PY 0.00248 0.00282 0.00004 -0.00003 -0.00010 40 3PZ -0.00306 -0.00124 0.00023 0.00004 -0.00012 41 5 H 1S -0.02213 -0.03571 0.00248 -0.00306 0.00307 42 2S -0.03571 -0.03165 0.00282 -0.00124 0.00119 43 3PX 0.00248 0.00282 -0.00003 0.00004 -0.00010 44 3PY 0.00307 0.00119 -0.00010 -0.00012 0.00020 45 3PZ -0.00306 -0.00124 0.00004 0.00023 -0.00012 46 6 C 1S -0.00759 -0.00750 0.00008 0.00008 0.00015 47 2S 0.01738 0.01903 -0.00022 -0.00022 -0.00021 48 2PX 0.02491 0.03834 -0.00011 0.00024 0.00026 49 2PY 0.02491 0.03834 0.00024 -0.00011 0.00026 50 2PZ -0.00649 -0.00080 0.00025 0.00025 -0.00006 51 3S 0.03878 0.03447 -0.00068 -0.00068 -0.00028 52 3PX 0.01166 0.01656 -0.00016 0.00024 0.00012 53 3PY 0.01166 0.01656 0.00024 -0.00016 0.00012 54 3PZ -0.00846 -0.00178 0.00036 0.00036 -0.00008 55 4XX -0.00106 -0.00091 -0.00001 -0.00001 -0.00003 56 4YY -0.00106 -0.00091 -0.00001 -0.00001 -0.00003 57 4ZZ 0.00075 0.00040 0.00002 0.00002 0.00008 58 4XY -0.00156 -0.00114 -0.00002 -0.00002 -0.00007 59 4XZ -0.00217 -0.00298 0.00001 -0.00002 -0.00003 60 4YZ -0.00217 -0.00298 -0.00002 0.00001 -0.00003 61 7 H 1S 0.00529 0.00728 0.00009 -0.00002 0.00002 62 2S -0.00070 0.00009 0.00001 0.00026 0.00017 63 3PX 0.00045 0.00078 0.00000 0.00001 0.00001 64 3PY 0.00005 0.00017 0.00000 0.00002 0.00001 65 3PZ -0.00023 -0.00024 0.00000 0.00001 0.00001 66 8 H 1S -0.01585 -0.02634 -0.00023 -0.00023 -0.00042 67 2S -0.02634 -0.03200 0.00000 0.00000 -0.00049 68 3PX 0.00023 0.00000 -0.00001 -0.00001 0.00000 69 3PY 0.00023 0.00000 -0.00001 -0.00001 0.00000 70 3PZ -0.00042 -0.00049 0.00000 0.00000 -0.00001 71 9 H 1S 0.00529 0.00728 -0.00002 0.00009 0.00002 72 2S -0.00070 0.00009 0.00026 0.00001 0.00017 73 3PX 0.00005 0.00017 0.00002 0.00000 0.00001 74 3PY 0.00045 0.00078 0.00001 0.00000 0.00001 75 3PZ -0.00023 -0.00024 0.00001 0.00000 0.00001 76 10 C 1S 0.00378 0.00095 -0.00007 -0.00024 0.00016 77 2S -0.00865 -0.00414 0.00047 0.00031 -0.00014 78 2PX -0.01608 -0.00218 0.00042 0.00054 -0.00041 79 2PY -0.00229 0.00570 -0.00038 0.00025 -0.00074 80 2PZ -0.00448 -0.00950 0.00098 -0.00009 0.00075 81 3S -0.01852 -0.01052 0.00122 0.00030 -0.00017 82 3PX -0.01051 -0.00247 0.00027 0.00046 -0.00019 83 3PY -0.00009 0.00377 -0.00020 0.00026 -0.00033 84 3PZ 0.00308 -0.00087 0.00042 -0.00016 0.00037 85 4XX -0.00036 -0.00070 -0.00004 -0.00003 -0.00004 86 4YY 0.00101 0.00097 0.00003 0.00002 0.00007 87 4ZZ -0.00010 -0.00006 -0.00003 -0.00002 -0.00003 88 4XY 0.00161 0.00140 -0.00010 -0.00004 -0.00005 89 4XZ -0.00025 -0.00100 -0.00005 -0.00004 -0.00001 90 4YZ 0.00025 -0.00075 -0.00006 -0.00001 0.00001 91 11 H 1S -0.00385 0.00768 -0.00016 0.00036 -0.00066 92 2S 0.00768 0.01404 -0.00033 0.00000 -0.00039 93 3PX 0.00066 0.00039 0.00000 -0.00002 0.00002 94 3PY 0.00036 0.00000 0.00000 -0.00001 0.00002 95 3PZ 0.00016 0.00033 0.00000 0.00000 0.00000 96 12 H 1S 0.00529 -0.00070 -0.00045 -0.00023 -0.00005 97 2S 0.00728 0.00009 -0.00078 -0.00024 -0.00017 98 3PX -0.00009 -0.00001 0.00000 0.00000 0.00000 99 3PY 0.00002 0.00017 -0.00001 0.00001 -0.00001 100 3PZ 0.00002 -0.00026 0.00001 -0.00001 0.00002 101 13 H 1S -0.00145 -0.00346 0.00030 0.00008 0.00019 102 2S -0.00346 -0.00454 0.00014 0.00024 0.00022 103 3PX -0.00030 -0.00014 0.00001 0.00002 0.00000 104 3PY 0.00008 0.00024 -0.00002 0.00000 -0.00001 105 3PZ -0.00019 -0.00022 0.00000 0.00001 0.00002 106 14 C 1S 0.00378 0.00095 -0.00024 -0.00007 0.00016 107 2S -0.00865 -0.00414 0.00031 0.00047 -0.00014 108 2PX -0.00229 0.00570 0.00025 -0.00038 -0.00074 109 2PY -0.01608 -0.00218 0.00054 0.00042 -0.00041 110 2PZ -0.00448 -0.00950 -0.00009 0.00098 0.00075 111 3S -0.01852 -0.01052 0.00030 0.00122 -0.00017 112 3PX -0.00009 0.00377 0.00026 -0.00020 -0.00033 113 3PY -0.01051 -0.00247 0.00046 0.00027 -0.00019 114 3PZ 0.00308 -0.00087 -0.00016 0.00042 0.00037 115 4XX 0.00101 0.00097 0.00002 0.00003 0.00007 116 4YY -0.00036 -0.00070 -0.00003 -0.00004 -0.00004 117 4ZZ -0.00010 -0.00006 -0.00002 -0.00003 -0.00003 118 4XY 0.00161 0.00140 -0.00004 -0.00010 -0.00005 119 4XZ 0.00025 -0.00075 -0.00001 -0.00006 0.00001 120 4YZ -0.00025 -0.00100 -0.00004 -0.00005 -0.00001 121 15 H 1S -0.00145 -0.00346 0.00008 0.00030 0.00019 122 2S -0.00346 -0.00454 0.00024 0.00014 0.00022 123 3PX 0.00008 0.00024 0.00000 -0.00002 -0.00001 124 3PY -0.00030 -0.00014 0.00002 0.00001 0.00000 125 3PZ -0.00019 -0.00022 0.00001 0.00000 0.00002 126 16 H 1S 0.00529 -0.00070 -0.00023 -0.00045 -0.00005 127 2S 0.00728 0.00009 -0.00024 -0.00078 -0.00017 128 3PX 0.00002 0.00017 0.00001 -0.00001 -0.00001 129 3PY -0.00009 -0.00001 0.00000 0.00000 0.00000 130 3PZ 0.00002 -0.00026 -0.00001 0.00001 0.00002 131 17 H 1S -0.00385 0.00768 0.00036 -0.00016 -0.00066 132 2S 0.00768 0.01404 0.00000 -0.00033 -0.00039 133 3PX 0.00036 0.00000 -0.00001 0.00000 0.00002 134 3PY 0.00066 0.00039 -0.00002 0.00000 0.00002 135 3PZ 0.00016 0.00033 0.00000 0.00000 0.00000 36 37 38 39 40 36 4 H 1S 0.21393 37 2S 0.13968 0.10132 38 3PX 0.00399 0.00180 0.00021 39 3PY -0.00564 -0.00316 -0.00013 0.00026 40 3PZ -0.00564 -0.00316 -0.00013 0.00012 0.00026 41 5 H 1S -0.02213 -0.03571 0.00307 -0.00306 0.00248 42 2S -0.03571 -0.03165 0.00119 -0.00124 0.00282 43 3PX -0.00306 -0.00124 -0.00012 0.00023 0.00004 44 3PY 0.00307 0.00119 0.00020 -0.00012 -0.00010 45 3PZ 0.00248 0.00282 -0.00010 0.00004 -0.00003 46 6 C 1S 0.00378 0.00095 0.00016 -0.00007 -0.00024 47 2S -0.00865 -0.00414 -0.00014 0.00047 0.00031 48 2PX -0.00448 -0.00950 0.00075 0.00098 -0.00009 49 2PY -0.01608 -0.00218 -0.00041 0.00042 0.00054 50 2PZ -0.00229 0.00570 -0.00074 -0.00038 0.00025 51 3S -0.01852 -0.01052 -0.00017 0.00122 0.00030 52 3PX 0.00308 -0.00087 0.00037 0.00042 -0.00016 53 3PY -0.01051 -0.00247 -0.00019 0.00027 0.00046 54 3PZ -0.00009 0.00377 -0.00033 -0.00020 0.00026 55 4XX -0.00010 -0.00006 -0.00003 -0.00003 -0.00002 56 4YY -0.00036 -0.00070 -0.00004 -0.00004 -0.00003 57 4ZZ 0.00101 0.00097 0.00007 0.00003 0.00002 58 4XY -0.00025 -0.00100 -0.00001 -0.00005 -0.00004 59 4XZ 0.00025 -0.00075 0.00001 -0.00006 -0.00001 60 4YZ 0.00161 0.00140 -0.00005 -0.00010 -0.00004 61 7 H 1S -0.00385 0.00768 -0.00066 -0.00016 0.00036 62 2S 0.00768 0.01404 -0.00039 -0.00033 0.00000 63 3PX 0.00016 0.00033 0.00000 0.00000 0.00000 64 3PY 0.00066 0.00039 0.00002 0.00000 -0.00002 65 3PZ 0.00036 0.00000 0.00002 0.00000 -0.00001 66 8 H 1S 0.00529 -0.00070 -0.00005 -0.00045 -0.00023 67 2S 0.00728 0.00009 -0.00017 -0.00078 -0.00024 68 3PX 0.00002 -0.00026 0.00002 0.00001 -0.00001 69 3PY -0.00009 -0.00001 0.00000 0.00000 0.00000 70 3PZ 0.00002 0.00017 -0.00001 -0.00001 0.00001 71 9 H 1S -0.00145 -0.00346 0.00019 0.00030 0.00008 72 2S -0.00346 -0.00454 0.00022 0.00014 0.00024 73 3PX -0.00019 -0.00022 0.00002 0.00000 0.00001 74 3PY -0.00030 -0.00014 0.00000 0.00001 0.00002 75 3PZ 0.00008 0.00024 -0.00001 -0.00002 0.00000 76 10 C 1S 0.00378 0.00095 0.00016 -0.00024 -0.00007 77 2S -0.00865 -0.00414 -0.00014 0.00031 0.00047 78 2PX -0.00448 -0.00950 0.00075 -0.00009 0.00098 79 2PY -0.00229 0.00570 -0.00074 0.00025 -0.00038 80 2PZ -0.01608 -0.00218 -0.00041 0.00054 0.00042 81 3S -0.01852 -0.01052 -0.00017 0.00030 0.00122 82 3PX 0.00308 -0.00087 0.00037 -0.00016 0.00042 83 3PY -0.00009 0.00377 -0.00033 0.00026 -0.00020 84 3PZ -0.01051 -0.00247 -0.00019 0.00046 0.00027 85 4XX -0.00010 -0.00006 -0.00003 -0.00002 -0.00003 86 4YY 0.00101 0.00097 0.00007 0.00002 0.00003 87 4ZZ -0.00036 -0.00070 -0.00004 -0.00003 -0.00004 88 4XY 0.00025 -0.00075 0.00001 -0.00001 -0.00006 89 4XZ -0.00025 -0.00100 -0.00001 -0.00004 -0.00005 90 4YZ 0.00161 0.00140 -0.00005 -0.00004 -0.00010 91 11 H 1S -0.00145 -0.00346 0.00019 0.00008 0.00030 92 2S -0.00346 -0.00454 0.00022 0.00024 0.00014 93 3PX -0.00019 -0.00022 0.00002 0.00001 0.00000 94 3PY 0.00008 0.00024 -0.00001 0.00000 -0.00002 95 3PZ -0.00030 -0.00014 0.00000 0.00002 0.00001 96 12 H 1S 0.00529 -0.00070 -0.00005 -0.00023 -0.00045 97 2S 0.00728 0.00009 -0.00017 -0.00024 -0.00078 98 3PX 0.00002 -0.00026 0.00002 -0.00001 0.00001 99 3PY 0.00002 0.00017 -0.00001 0.00001 -0.00001 100 3PZ -0.00009 -0.00001 0.00000 0.00000 0.00000 101 13 H 1S -0.00385 0.00768 -0.00066 0.00036 -0.00016 102 2S 0.00768 0.01404 -0.00039 0.00000 -0.00033 103 3PX 0.00016 0.00033 0.00000 0.00000 0.00000 104 3PY 0.00036 0.00000 0.00002 -0.00001 0.00000 105 3PZ 0.00066 0.00039 0.00002 -0.00002 0.00000 106 14 C 1S -0.00759 -0.00750 0.00015 0.00008 0.00008 107 2S 0.01738 0.01903 -0.00021 -0.00022 -0.00022 108 2PX -0.00649 -0.00080 -0.00006 0.00025 0.00025 109 2PY 0.02491 0.03834 0.00026 -0.00011 0.00024 110 2PZ 0.02491 0.03834 0.00026 0.00024 -0.00011 111 3S 0.03878 0.03447 -0.00028 -0.00068 -0.00068 112 3PX -0.00846 -0.00178 -0.00008 0.00036 0.00036 113 3PY 0.01166 0.01656 0.00012 -0.00016 0.00024 114 3PZ 0.01166 0.01656 0.00012 0.00024 -0.00016 115 4XX 0.00075 0.00040 0.00008 0.00002 0.00002 116 4YY -0.00106 -0.00091 -0.00003 -0.00001 -0.00001 117 4ZZ -0.00106 -0.00091 -0.00003 -0.00001 -0.00001 118 4XY -0.00217 -0.00298 -0.00003 0.00001 -0.00002 119 4XZ -0.00217 -0.00298 -0.00003 -0.00002 0.00001 120 4YZ -0.00156 -0.00114 -0.00007 -0.00002 -0.00002 121 15 H 1S 0.00529 0.00728 0.00002 0.00009 -0.00002 122 2S -0.00070 0.00009 0.00017 0.00001 0.00026 123 3PX -0.00023 -0.00024 0.00001 0.00000 0.00001 124 3PY 0.00045 0.00078 0.00001 0.00000 0.00001 125 3PZ 0.00005 0.00017 0.00001 0.00000 0.00002 126 16 H 1S -0.01585 -0.02634 -0.00042 -0.00023 -0.00023 127 2S -0.02634 -0.03200 -0.00049 0.00000 0.00000 128 3PX -0.00042 -0.00049 -0.00001 0.00000 0.00000 129 3PY 0.00023 0.00000 0.00000 -0.00001 -0.00001 130 3PZ 0.00023 0.00000 0.00000 -0.00001 -0.00001 131 17 H 1S 0.00529 0.00728 0.00002 -0.00002 0.00009 132 2S -0.00070 0.00009 0.00017 0.00026 0.00001 133 3PX -0.00023 -0.00024 0.00001 0.00001 0.00000 134 3PY 0.00005 0.00017 0.00001 0.00002 0.00000 135 3PZ 0.00045 0.00078 0.00001 0.00001 0.00000 41 42 43 44 45 41 5 H 1S 0.21393 42 2S 0.13968 0.10132 43 3PX -0.00564 -0.00316 0.00026 44 3PY 0.00399 0.00180 -0.00013 0.00021 45 3PZ -0.00564 -0.00316 0.00012 -0.00013 0.00026 46 6 C 1S 0.00378 0.00095 -0.00007 0.00016 -0.00024 47 2S -0.00865 -0.00414 0.00047 -0.00014 0.00031 48 2PX -0.01608 -0.00218 0.00042 -0.00041 0.00054 49 2PY -0.00448 -0.00950 0.00098 0.00075 -0.00009 50 2PZ -0.00229 0.00570 -0.00038 -0.00074 0.00025 51 3S -0.01852 -0.01052 0.00122 -0.00017 0.00030 52 3PX -0.01051 -0.00247 0.00027 -0.00019 0.00046 53 3PY 0.00308 -0.00087 0.00042 0.00037 -0.00016 54 3PZ -0.00009 0.00377 -0.00020 -0.00033 0.00026 55 4XX -0.00036 -0.00070 -0.00004 -0.00004 -0.00003 56 4YY -0.00010 -0.00006 -0.00003 -0.00003 -0.00002 57 4ZZ 0.00101 0.00097 0.00003 0.00007 0.00002 58 4XY -0.00025 -0.00100 -0.00005 -0.00001 -0.00004 59 4XZ 0.00161 0.00140 -0.00010 -0.00005 -0.00004 60 4YZ 0.00025 -0.00075 -0.00006 0.00001 -0.00001 61 7 H 1S -0.00145 -0.00346 0.00030 0.00019 0.00008 62 2S -0.00346 -0.00454 0.00014 0.00022 0.00024 63 3PX -0.00030 -0.00014 0.00001 0.00000 0.00002 64 3PY -0.00019 -0.00022 0.00000 0.00002 0.00001 65 3PZ 0.00008 0.00024 -0.00002 -0.00001 0.00000 66 8 H 1S 0.00529 -0.00070 -0.00045 -0.00005 -0.00023 67 2S 0.00728 0.00009 -0.00078 -0.00017 -0.00024 68 3PX -0.00009 -0.00001 0.00000 0.00000 0.00000 69 3PY 0.00002 -0.00026 0.00001 0.00002 -0.00001 70 3PZ 0.00002 0.00017 -0.00001 -0.00001 0.00001 71 9 H 1S -0.00385 0.00768 -0.00016 -0.00066 0.00036 72 2S 0.00768 0.01404 -0.00033 -0.00039 0.00000 73 3PX 0.00066 0.00039 0.00000 0.00002 -0.00002 74 3PY 0.00016 0.00033 0.00000 0.00000 0.00000 75 3PZ 0.00036 0.00000 0.00000 0.00002 -0.00001 76 10 C 1S -0.00759 -0.00750 0.00008 0.00015 0.00008 77 2S 0.01738 0.01903 -0.00022 -0.00021 -0.00022 78 2PX 0.02491 0.03834 -0.00011 0.00026 0.00024 79 2PY -0.00649 -0.00080 0.00025 -0.00006 0.00025 80 2PZ 0.02491 0.03834 0.00024 0.00026 -0.00011 81 3S 0.03878 0.03447 -0.00068 -0.00028 -0.00068 82 3PX 0.01166 0.01656 -0.00016 0.00012 0.00024 83 3PY -0.00846 -0.00178 0.00036 -0.00008 0.00036 84 3PZ 0.01166 0.01656 0.00024 0.00012 -0.00016 85 4XX -0.00106 -0.00091 -0.00001 -0.00003 -0.00001 86 4YY 0.00075 0.00040 0.00002 0.00008 0.00002 87 4ZZ -0.00106 -0.00091 -0.00001 -0.00003 -0.00001 88 4XY -0.00217 -0.00298 0.00001 -0.00003 -0.00002 89 4XZ -0.00156 -0.00114 -0.00002 -0.00007 -0.00002 90 4YZ -0.00217 -0.00298 -0.00002 -0.00003 0.00001 91 11 H 1S 0.00529 0.00728 -0.00002 0.00002 0.00009 92 2S -0.00070 0.00009 0.00026 0.00017 0.00001 93 3PX 0.00005 0.00017 0.00002 0.00001 0.00000 94 3PY -0.00023 -0.00024 0.00001 0.00001 0.00000 95 3PZ 0.00045 0.00078 0.00001 0.00001 0.00000 96 12 H 1S -0.01585 -0.02634 -0.00023 -0.00042 -0.00023 97 2S -0.02634 -0.03200 0.00000 -0.00049 0.00000 98 3PX 0.00023 0.00000 -0.00001 0.00000 -0.00001 99 3PY -0.00042 -0.00049 0.00000 -0.00001 0.00000 100 3PZ 0.00023 0.00000 -0.00001 0.00000 -0.00001 101 13 H 1S 0.00529 0.00728 0.00009 0.00002 -0.00002 102 2S -0.00070 0.00009 0.00001 0.00017 0.00026 103 3PX 0.00045 0.00078 0.00000 0.00001 0.00001 104 3PY -0.00023 -0.00024 0.00000 0.00001 0.00001 105 3PZ 0.00005 0.00017 0.00000 0.00001 0.00002 106 14 C 1S 0.00378 0.00095 -0.00024 0.00016 -0.00007 107 2S -0.00865 -0.00414 0.00031 -0.00014 0.00047 108 2PX -0.00229 0.00570 0.00025 -0.00074 -0.00038 109 2PY -0.00448 -0.00950 -0.00009 0.00075 0.00098 110 2PZ -0.01608 -0.00218 0.00054 -0.00041 0.00042 111 3S -0.01852 -0.01052 0.00030 -0.00017 0.00122 112 3PX -0.00009 0.00377 0.00026 -0.00033 -0.00020 113 3PY 0.00308 -0.00087 -0.00016 0.00037 0.00042 114 3PZ -0.01051 -0.00247 0.00046 -0.00019 0.00027 115 4XX 0.00101 0.00097 0.00002 0.00007 0.00003 116 4YY -0.00010 -0.00006 -0.00002 -0.00003 -0.00003 117 4ZZ -0.00036 -0.00070 -0.00003 -0.00004 -0.00004 118 4XY 0.00025 -0.00075 -0.00001 0.00001 -0.00006 119 4XZ 0.00161 0.00140 -0.00004 -0.00005 -0.00010 120 4YZ -0.00025 -0.00100 -0.00004 -0.00001 -0.00005 121 15 H 1S -0.00385 0.00768 0.00036 -0.00066 -0.00016 122 2S 0.00768 0.01404 0.00000 -0.00039 -0.00033 123 3PX 0.00036 0.00000 -0.00001 0.00002 0.00000 124 3PY 0.00016 0.00033 0.00000 0.00000 0.00000 125 3PZ 0.00066 0.00039 -0.00002 0.00002 0.00000 126 16 H 1S 0.00529 -0.00070 -0.00023 -0.00005 -0.00045 127 2S 0.00728 0.00009 -0.00024 -0.00017 -0.00078 128 3PX 0.00002 0.00017 0.00001 -0.00001 -0.00001 129 3PY 0.00002 -0.00026 -0.00001 0.00002 0.00001 130 3PZ -0.00009 -0.00001 0.00000 0.00000 0.00000 131 17 H 1S -0.00145 -0.00346 0.00008 0.00019 0.00030 132 2S -0.00346 -0.00454 0.00024 0.00022 0.00014 133 3PX 0.00008 0.00024 0.00000 -0.00001 -0.00002 134 3PY -0.00019 -0.00022 0.00001 0.00002 0.00000 135 3PZ -0.00030 -0.00014 0.00002 0.00000 0.00001 46 47 48 49 50 46 6 C 1S 2.05256 47 2S -0.05908 0.31573 48 2PX 0.00989 -0.01631 0.39266 49 2PY 0.00989 -0.01631 -0.04565 0.39266 50 2PZ -0.00989 0.01631 0.04565 0.04565 0.39266 51 3S -0.17760 0.28732 -0.04312 -0.04312 0.04312 52 3PX 0.00098 -0.00416 0.16216 -0.03887 0.03887 53 3PY 0.00098 -0.00416 -0.03887 0.16216 0.03887 54 3PZ -0.00098 0.00416 0.03887 0.03887 0.16216 55 4XX -0.01402 -0.00796 0.00397 -0.00053 0.00053 56 4YY -0.01402 -0.00796 -0.00053 0.00397 0.00053 57 4ZZ -0.01402 -0.00796 -0.00053 -0.00053 -0.00397 58 4XY 0.00003 -0.00028 0.00115 0.00115 -0.02167 59 4XZ -0.00003 0.00028 -0.00115 -0.02167 0.00115 60 4YZ -0.00003 0.00028 -0.02167 -0.00115 0.00115 61 7 H 1S -0.05842 0.11410 -0.15089 0.16924 0.15089 62 2S -0.01082 0.03058 -0.10989 0.12494 0.10989 63 3PX -0.00309 0.00580 0.00120 0.00473 0.00636 64 3PY 0.00368 -0.00660 0.00326 0.00196 -0.00326 65 3PZ 0.00309 -0.00580 0.00636 -0.00473 0.00120 66 8 H 1S -0.05842 0.11410 -0.15089 -0.15089 -0.16924 67 2S -0.01082 0.03058 -0.10989 -0.10989 -0.12494 68 3PX -0.00309 0.00580 0.00120 -0.00636 -0.00473 69 3PY -0.00309 0.00580 -0.00636 0.00120 -0.00473 70 3PZ -0.00368 0.00660 -0.00326 -0.00326 0.00196 71 9 H 1S -0.05842 0.11410 0.16924 -0.15089 0.15089 72 2S -0.01082 0.03058 0.12494 -0.10989 0.10989 73 3PX 0.00368 -0.00660 0.00196 0.00326 -0.00326 74 3PY -0.00309 0.00580 0.00473 0.00120 0.00636 75 3PZ 0.00309 -0.00580 -0.00473 0.00636 0.00120 76 10 C 1S -0.00341 0.00556 -0.00334 0.00827 -0.00827 77 2S 0.00556 -0.01314 0.00787 -0.01910 0.01910 78 2PX -0.00334 0.00787 -0.00851 -0.00396 0.00396 79 2PY -0.00827 0.01910 0.00396 0.01545 -0.03942 80 2PZ 0.00827 -0.01910 -0.00396 -0.03942 0.01545 81 3S 0.01191 -0.01696 0.03428 -0.04000 0.04000 82 3PX -0.00593 0.00970 0.00655 -0.00313 0.00313 83 3PY -0.00625 0.00953 0.00334 0.00400 -0.02794 84 3PZ 0.00625 -0.00953 -0.00334 -0.02794 0.00400 85 4XX 0.00002 -0.00070 -0.00298 -0.00320 0.00320 86 4YY -0.00065 0.00106 0.00147 0.00240 -0.00298 87 4ZZ -0.00065 0.00106 0.00147 0.00298 -0.00240 88 4XY -0.00093 0.00212 0.00026 0.00267 -0.00336 89 4XZ 0.00093 -0.00212 -0.00026 -0.00336 0.00267 90 4YZ 0.00071 -0.00181 -0.00116 -0.00436 0.00436 91 11 H 1S -0.00759 0.01738 0.00649 0.02491 -0.02491 92 2S -0.00750 0.01903 0.00080 0.03834 -0.03834 93 3PX -0.00015 0.00021 -0.00006 -0.00026 0.00026 94 3PY 0.00008 -0.00022 -0.00025 -0.00011 -0.00024 95 3PZ -0.00008 0.00022 0.00025 -0.00024 -0.00011 96 12 H 1S 0.00378 -0.00865 0.00229 -0.00448 0.01608 97 2S 0.00095 -0.00414 -0.00570 -0.00950 0.00218 98 3PX 0.00024 -0.00031 0.00025 0.00009 0.00054 99 3PY 0.00016 -0.00014 0.00074 0.00075 0.00041 100 3PZ 0.00007 -0.00047 -0.00038 -0.00098 0.00042 101 13 H 1S 0.00378 -0.00865 0.00229 -0.01608 0.00448 102 2S 0.00095 -0.00414 -0.00570 -0.00218 0.00950 103 3PX 0.00024 -0.00031 0.00025 -0.00054 -0.00009 104 3PY -0.00007 0.00047 0.00038 0.00042 -0.00098 105 3PZ -0.00016 0.00014 -0.00074 0.00041 0.00075 106 14 C 1S -0.00341 0.00556 0.00827 -0.00334 -0.00827 107 2S 0.00556 -0.01314 -0.01910 0.00787 0.01910 108 2PX -0.00827 0.01910 0.01545 0.00396 -0.03942 109 2PY -0.00334 0.00787 -0.00396 -0.00851 0.00396 110 2PZ 0.00827 -0.01910 -0.03942 -0.00396 0.01545 111 3S 0.01191 -0.01696 -0.04000 0.03428 0.04000 112 3PX -0.00625 0.00953 0.00400 0.00334 -0.02794 113 3PY -0.00593 0.00970 -0.00313 0.00655 0.00313 114 3PZ 0.00625 -0.00953 -0.02794 -0.00334 0.00400 115 4XX -0.00065 0.00106 0.00240 0.00147 -0.00298 116 4YY 0.00002 -0.00070 -0.00320 -0.00298 0.00320 117 4ZZ -0.00065 0.00106 0.00298 0.00147 -0.00240 118 4XY -0.00093 0.00212 0.00267 0.00026 -0.00336 119 4XZ 0.00071 -0.00181 -0.00436 -0.00116 0.00436 120 4YZ 0.00093 -0.00212 -0.00336 -0.00026 0.00267 121 15 H 1S 0.00378 -0.00865 -0.01608 0.00229 0.00448 122 2S 0.00095 -0.00414 -0.00218 -0.00570 0.00950 123 3PX -0.00007 0.00047 0.00042 0.00038 -0.00098 124 3PY 0.00024 -0.00031 -0.00054 0.00025 -0.00009 125 3PZ -0.00016 0.00014 0.00041 -0.00074 0.00075 126 16 H 1S 0.00378 -0.00865 -0.00448 0.00229 0.01608 127 2S 0.00095 -0.00414 -0.00950 -0.00570 0.00218 128 3PX 0.00016 -0.00014 0.00075 0.00074 0.00041 129 3PY 0.00024 -0.00031 0.00009 0.00025 0.00054 130 3PZ 0.00007 -0.00047 -0.00098 -0.00038 0.00042 131 17 H 1S -0.00759 0.01738 0.02491 0.00649 -0.02491 132 2S -0.00750 0.01903 0.03834 0.00080 -0.03834 133 3PX 0.00008 -0.00022 -0.00011 -0.00025 -0.00024 134 3PY -0.00015 0.00021 -0.00026 -0.00006 0.00026 135 3PZ -0.00008 0.00022 -0.00024 0.00025 -0.00011 51 52 53 54 55 51 3S 0.29849 52 3PX -0.00740 0.07120 53 3PY -0.00740 -0.02229 0.07120 54 3PZ 0.00740 0.02229 0.02229 0.07120 55 4XX -0.00676 0.00132 -0.00037 0.00037 0.00056 56 4YY -0.00676 -0.00037 0.00132 0.00037 0.00021 57 4ZZ -0.00676 -0.00037 -0.00037 -0.00132 0.00021 58 4XY -0.00315 -0.00115 -0.00115 -0.00844 0.00009 59 4XZ 0.00315 0.00115 -0.00844 -0.00115 -0.00009 60 4YZ 0.00315 -0.00844 0.00115 -0.00115 -0.00004 61 7 H 1S 0.11621 -0.06141 0.08594 0.06141 -0.00366 62 2S 0.03285 -0.04543 0.06247 0.04543 -0.00128 63 3PX 0.00530 0.00059 0.00219 0.00290 -0.00012 64 3PY -0.00683 0.00101 0.00038 -0.00101 0.00017 65 3PZ -0.00530 0.00290 -0.00219 0.00059 0.00019 66 8 H 1S 0.11621 -0.06141 -0.06141 -0.08594 -0.00366 67 2S 0.03285 -0.04543 -0.04543 -0.06247 -0.00128 68 3PX 0.00530 0.00059 -0.00290 -0.00219 -0.00012 69 3PY 0.00530 -0.00290 0.00059 -0.00219 -0.00019 70 3PZ 0.00683 -0.00101 -0.00101 0.00038 -0.00017 71 9 H 1S 0.11621 0.08594 -0.06141 0.06141 -0.00115 72 2S 0.03285 0.06247 -0.04543 0.04543 -0.00008 73 3PX -0.00683 0.00038 0.00101 -0.00101 0.00015 74 3PY 0.00530 0.00219 0.00059 0.00290 -0.00008 75 3PZ -0.00530 -0.00219 0.00290 0.00059 0.00008 76 10 C 1S 0.01191 -0.00593 0.00625 -0.00625 0.00002 77 2S -0.01696 0.00970 -0.00953 0.00953 -0.00070 78 2PX 0.03428 0.00655 -0.00334 0.00334 -0.00298 79 2PY 0.04000 0.00313 0.00400 -0.02794 0.00320 80 2PZ -0.04000 -0.00313 -0.02794 0.00400 -0.00320 81 3S -0.01408 0.02243 -0.01464 0.01464 0.00051 82 3PX 0.02243 0.00812 -0.00142 0.00142 -0.00102 83 3PY 0.01464 0.00142 -0.00163 -0.01497 0.00095 84 3PZ -0.01464 -0.00142 -0.01497 -0.00163 -0.00095 85 4XX 0.00051 -0.00102 -0.00095 0.00095 0.00011 86 4YY 0.00004 0.00014 0.00091 -0.00064 -0.00003 87 4ZZ 0.00004 0.00014 0.00064 -0.00091 -0.00003 88 4XY 0.00360 0.00017 0.00164 -0.00178 0.00016 89 4XZ -0.00360 -0.00017 -0.00178 0.00164 -0.00016 90 4YZ -0.00133 -0.00032 -0.00106 0.00106 0.00031 91 11 H 1S 0.03878 0.00846 0.01166 -0.01166 0.00075 92 2S 0.03447 0.00178 0.01656 -0.01656 0.00040 93 3PX 0.00028 -0.00008 -0.00012 0.00012 -0.00008 94 3PY -0.00068 -0.00036 -0.00016 -0.00024 0.00002 95 3PZ 0.00068 0.00036 -0.00024 -0.00016 -0.00002 96 12 H 1S -0.01852 0.00009 0.00308 0.01051 0.00101 97 2S -0.01052 -0.00377 -0.00087 0.00247 0.00097 98 3PX -0.00030 0.00026 0.00016 0.00046 -0.00002 99 3PY -0.00017 0.00033 0.00037 0.00019 0.00007 100 3PZ -0.00122 -0.00020 -0.00042 0.00027 -0.00003 101 13 H 1S -0.01852 0.00009 -0.01051 -0.00308 0.00101 102 2S -0.01052 -0.00377 -0.00247 0.00087 0.00097 103 3PX -0.00030 0.00026 -0.00046 -0.00016 -0.00002 104 3PY 0.00122 0.00020 0.00027 -0.00042 0.00003 105 3PZ 0.00017 -0.00033 0.00019 0.00037 -0.00007 106 14 C 1S 0.01191 0.00625 -0.00593 -0.00625 -0.00065 107 2S -0.01696 -0.00953 0.00970 0.00953 0.00106 108 2PX 0.04000 0.00400 0.00313 -0.02794 -0.00240 109 2PY 0.03428 -0.00334 0.00655 0.00334 0.00147 110 2PZ -0.04000 -0.02794 -0.00313 0.00400 0.00298 111 3S -0.01408 -0.01464 0.02243 0.01464 0.00004 112 3PX 0.01464 -0.00163 0.00142 -0.01497 -0.00091 113 3PY 0.02243 -0.00142 0.00812 0.00142 0.00014 114 3PZ -0.01464 -0.01497 -0.00142 -0.00163 0.00064 115 4XX 0.00004 0.00091 0.00014 -0.00064 -0.00015 116 4YY 0.00051 -0.00095 -0.00102 0.00095 -0.00003 117 4ZZ 0.00004 0.00064 0.00014 -0.00091 0.00016 118 4XY 0.00360 0.00164 0.00017 -0.00178 -0.00011 119 4XZ -0.00133 -0.00106 -0.00032 0.00106 -0.00016 120 4YZ -0.00360 -0.00178 -0.00017 0.00164 0.00031 121 15 H 1S -0.01852 -0.01051 0.00009 -0.00308 -0.00036 122 2S -0.01052 -0.00247 -0.00377 0.00087 -0.00070 123 3PX 0.00122 0.00027 0.00020 -0.00042 -0.00004 124 3PY -0.00030 -0.00046 0.00026 -0.00016 0.00003 125 3PZ 0.00017 0.00019 -0.00033 0.00037 0.00004 126 16 H 1S -0.01852 0.00308 0.00009 0.01051 -0.00010 127 2S -0.01052 -0.00087 -0.00377 0.00247 -0.00006 128 3PX -0.00017 0.00037 0.00033 0.00019 -0.00003 129 3PY -0.00030 0.00016 0.00026 0.00046 0.00002 130 3PZ -0.00122 -0.00042 -0.00020 0.00027 0.00003 131 17 H 1S 0.03878 0.01166 0.00846 -0.01166 -0.00106 132 2S 0.03447 0.01656 0.00178 -0.01656 -0.00091 133 3PX -0.00068 -0.00016 -0.00036 -0.00024 -0.00001 134 3PY 0.00028 -0.00012 -0.00008 0.00012 0.00003 135 3PZ 0.00068 -0.00024 0.00036 -0.00016 0.00001 56 57 58 59 60 56 4YY 0.00056 57 4ZZ 0.00021 0.00056 58 4XY 0.00009 0.00004 0.00150 59 4XZ -0.00004 -0.00009 -0.00028 0.00150 60 4YZ -0.00009 -0.00009 -0.00028 0.00028 0.00150 61 7 H 1S -0.00115 -0.00366 -0.00840 -0.00735 0.00840 62 2S -0.00008 -0.00128 -0.00645 -0.00586 0.00645 63 3PX -0.00008 -0.00019 -0.00029 -0.00024 -0.00007 64 3PY 0.00015 0.00017 0.00022 -0.00016 -0.00022 65 3PZ 0.00008 0.00012 -0.00007 0.00024 -0.00029 66 8 H 1S -0.00366 -0.00115 0.00735 0.00840 0.00840 67 2S -0.00128 -0.00008 0.00586 0.00645 0.00645 68 3PX -0.00019 -0.00008 0.00024 0.00029 -0.00007 69 3PY -0.00012 -0.00008 0.00024 -0.00007 0.00029 70 3PZ -0.00017 -0.00015 -0.00016 0.00022 0.00022 71 9 H 1S -0.00366 -0.00366 -0.00840 0.00840 -0.00735 72 2S -0.00128 -0.00128 -0.00645 0.00645 -0.00586 73 3PX 0.00017 0.00017 0.00022 -0.00022 -0.00016 74 3PY -0.00012 -0.00019 -0.00029 -0.00007 -0.00024 75 3PZ 0.00019 0.00012 -0.00007 -0.00029 0.00024 76 10 C 1S -0.00065 -0.00065 0.00093 -0.00093 0.00071 77 2S 0.00106 0.00106 -0.00212 0.00212 -0.00181 78 2PX 0.00147 0.00147 -0.00026 0.00026 -0.00116 79 2PY -0.00240 -0.00298 0.00267 -0.00336 0.00436 80 2PZ 0.00298 0.00240 -0.00336 0.00267 -0.00436 81 3S 0.00004 0.00004 -0.00360 0.00360 -0.00133 82 3PX 0.00014 0.00014 -0.00017 0.00017 -0.00032 83 3PY -0.00091 -0.00064 0.00164 -0.00178 0.00106 84 3PZ 0.00064 0.00091 -0.00178 0.00164 -0.00106 85 4XX -0.00003 -0.00003 -0.00016 0.00016 0.00031 86 4YY -0.00015 0.00016 0.00011 -0.00031 -0.00016 87 4ZZ 0.00016 -0.00015 0.00031 -0.00011 -0.00016 88 4XY -0.00011 -0.00031 0.00036 -0.00006 0.00029 89 4XZ 0.00031 0.00011 -0.00006 0.00036 -0.00029 90 4YZ -0.00016 -0.00016 -0.00029 0.00029 0.00044 91 11 H 1S -0.00106 -0.00106 0.00217 -0.00217 0.00156 92 2S -0.00091 -0.00091 0.00298 -0.00298 0.00114 93 3PX 0.00003 0.00003 -0.00003 0.00003 -0.00007 94 3PY -0.00001 -0.00001 -0.00001 -0.00002 0.00002 95 3PZ 0.00001 0.00001 -0.00002 -0.00001 -0.00002 96 12 H 1S -0.00010 -0.00036 -0.00025 0.00161 0.00025 97 2S -0.00006 -0.00070 0.00075 0.00140 0.00100 98 3PX 0.00002 0.00003 -0.00001 0.00004 -0.00004 99 3PY -0.00003 -0.00004 -0.00001 -0.00005 0.00001 100 3PZ 0.00003 0.00004 -0.00006 0.00010 -0.00005 101 13 H 1S -0.00036 -0.00010 -0.00161 0.00025 0.00025 102 2S -0.00070 -0.00006 -0.00140 -0.00075 0.00100 103 3PX 0.00003 0.00002 -0.00004 0.00001 -0.00004 104 3PY -0.00004 -0.00003 0.00010 -0.00006 0.00005 105 3PZ 0.00004 0.00003 -0.00005 -0.00001 -0.00001 106 14 C 1S 0.00002 -0.00065 0.00093 0.00071 -0.00093 107 2S -0.00070 0.00106 -0.00212 -0.00181 0.00212 108 2PX 0.00320 -0.00298 0.00267 0.00436 -0.00336 109 2PY -0.00298 0.00147 -0.00026 -0.00116 0.00026 110 2PZ -0.00320 0.00240 -0.00336 -0.00436 0.00267 111 3S 0.00051 0.00004 -0.00360 -0.00133 0.00360 112 3PX 0.00095 -0.00064 0.00164 0.00106 -0.00178 113 3PY -0.00102 0.00014 -0.00017 -0.00032 0.00017 114 3PZ -0.00095 0.00091 -0.00178 -0.00106 0.00164 115 4XX -0.00003 0.00016 0.00011 -0.00016 -0.00031 116 4YY 0.00011 -0.00003 -0.00016 0.00031 0.00016 117 4ZZ -0.00003 -0.00015 0.00031 -0.00016 -0.00011 118 4XY 0.00016 -0.00031 0.00036 0.00029 -0.00006 119 4XZ 0.00031 -0.00016 -0.00029 0.00044 0.00029 120 4YZ -0.00016 0.00011 -0.00006 -0.00029 0.00036 121 15 H 1S 0.00101 -0.00010 -0.00161 0.00025 0.00025 122 2S 0.00097 -0.00006 -0.00140 0.00100 -0.00075 123 3PX 0.00003 -0.00003 0.00010 0.00005 -0.00006 124 3PY -0.00002 0.00002 -0.00004 -0.00004 0.00001 125 3PZ -0.00007 0.00003 -0.00005 -0.00001 -0.00001 126 16 H 1S 0.00101 -0.00036 -0.00025 0.00025 0.00161 127 2S 0.00097 -0.00070 0.00075 0.00100 0.00140 128 3PX 0.00007 -0.00004 -0.00001 0.00001 -0.00005 129 3PY -0.00002 0.00003 -0.00001 -0.00004 0.00004 130 3PZ -0.00003 0.00004 -0.00006 -0.00005 0.00010 131 17 H 1S 0.00075 -0.00106 0.00217 0.00156 -0.00217 132 2S 0.00040 -0.00091 0.00298 0.00114 -0.00298 133 3PX 0.00002 -0.00001 -0.00001 0.00002 -0.00002 134 3PY -0.00008 0.00003 -0.00003 -0.00007 0.00003 135 3PZ -0.00002 0.00001 -0.00002 -0.00002 -0.00001 61 62 63 64 65 61 7 H 1S 0.21393 62 2S 0.13968 0.10132 63 3PX 0.00564 0.00316 0.00026 64 3PY -0.00399 -0.00180 -0.00013 0.00021 65 3PZ -0.00564 -0.00316 -0.00012 0.00013 0.00026 66 8 H 1S -0.02213 -0.03571 -0.00248 -0.00307 -0.00306 67 2S -0.03571 -0.03165 -0.00282 -0.00119 -0.00124 68 3PX -0.00248 -0.00282 -0.00003 -0.00010 -0.00004 69 3PY 0.00306 0.00124 0.00004 -0.00012 -0.00023 70 3PZ 0.00307 0.00119 0.00010 -0.00020 -0.00012 71 9 H 1S -0.02213 -0.03571 0.00306 -0.00307 0.00248 72 2S -0.03571 -0.03165 0.00124 -0.00119 0.00282 73 3PX -0.00307 -0.00119 -0.00012 0.00020 0.00010 74 3PY 0.00306 0.00124 0.00023 -0.00012 -0.00004 75 3PZ 0.00248 0.00282 -0.00004 0.00010 -0.00003 76 10 C 1S 0.00378 0.00095 0.00024 -0.00016 -0.00007 77 2S -0.00865 -0.00414 -0.00031 0.00014 0.00047 78 2PX 0.00229 -0.00570 0.00025 -0.00074 0.00038 79 2PY 0.00448 0.00950 -0.00009 0.00075 -0.00098 80 2PZ -0.01608 -0.00218 -0.00054 0.00041 0.00042 81 3S -0.01852 -0.01052 -0.00030 0.00017 0.00122 82 3PX 0.00009 -0.00377 0.00026 -0.00033 0.00020 83 3PY -0.00308 0.00087 -0.00016 0.00037 -0.00042 84 3PZ -0.01051 -0.00247 -0.00046 0.00019 0.00027 85 4XX 0.00101 0.00097 -0.00002 -0.00007 0.00003 86 4YY -0.00010 -0.00006 0.00002 0.00003 -0.00003 87 4ZZ -0.00036 -0.00070 0.00003 0.00004 -0.00004 88 4XY 0.00025 -0.00075 0.00001 -0.00001 -0.00006 89 4XZ -0.00161 -0.00140 -0.00004 -0.00005 0.00010 90 4YZ 0.00025 0.00100 -0.00004 -0.00001 0.00005 91 11 H 1S 0.00529 -0.00070 0.00023 0.00005 -0.00045 92 2S 0.00728 0.00009 0.00024 0.00017 -0.00078 93 3PX -0.00002 -0.00017 0.00001 -0.00001 0.00001 94 3PY -0.00002 0.00026 -0.00001 0.00002 -0.00001 95 3PZ -0.00009 -0.00001 0.00000 0.00000 0.00000 96 12 H 1S -0.00145 -0.00346 -0.00008 -0.00019 0.00030 97 2S -0.00346 -0.00454 -0.00024 -0.00022 0.00014 98 3PX -0.00008 -0.00024 0.00000 -0.00001 0.00002 99 3PY 0.00019 0.00022 0.00001 0.00002 0.00000 100 3PZ -0.00030 -0.00014 -0.00002 0.00000 0.00001 101 13 H 1S -0.00385 0.00768 -0.00036 0.00066 -0.00016 102 2S 0.00768 0.01404 0.00000 0.00039 -0.00033 103 3PX -0.00036 0.00000 -0.00001 0.00002 0.00000 104 3PY -0.00016 -0.00033 0.00000 0.00000 0.00000 105 3PZ 0.00066 0.00039 0.00002 -0.00002 0.00000 106 14 C 1S -0.00759 -0.00750 -0.00008 -0.00015 0.00008 107 2S 0.01738 0.01903 0.00022 0.00021 -0.00022 108 2PX -0.02491 -0.03834 -0.00011 0.00026 -0.00024 109 2PY 0.00649 0.00080 0.00025 -0.00006 -0.00025 110 2PZ 0.02491 0.03834 -0.00024 -0.00026 -0.00011 111 3S 0.03878 0.03447 0.00068 0.00028 -0.00068 112 3PX -0.01166 -0.01656 -0.00016 0.00012 -0.00024 113 3PY 0.00846 0.00178 0.00036 -0.00008 -0.00036 114 3PZ 0.01166 0.01656 -0.00024 -0.00012 -0.00016 115 4XX -0.00106 -0.00091 0.00001 0.00003 -0.00001 116 4YY 0.00075 0.00040 -0.00002 -0.00008 0.00002 117 4ZZ -0.00106 -0.00091 0.00001 0.00003 -0.00001 118 4XY -0.00217 -0.00298 -0.00001 0.00003 -0.00002 119 4XZ 0.00156 0.00114 -0.00002 -0.00007 0.00002 120 4YZ 0.00217 0.00298 -0.00002 -0.00003 -0.00001 121 15 H 1S 0.00529 0.00728 -0.00009 -0.00002 -0.00002 122 2S -0.00070 0.00009 -0.00001 -0.00017 0.00026 123 3PX -0.00045 -0.00078 0.00000 0.00001 -0.00001 124 3PY 0.00023 0.00024 0.00000 0.00001 -0.00001 125 3PZ 0.00005 0.00017 0.00000 -0.00001 0.00002 126 16 H 1S 0.00529 0.00728 0.00002 -0.00002 0.00009 127 2S -0.00070 0.00009 -0.00026 -0.00017 0.00001 128 3PX -0.00005 -0.00017 0.00002 0.00001 0.00000 129 3PY 0.00023 0.00024 0.00001 0.00001 0.00000 130 3PZ 0.00045 0.00078 -0.00001 -0.00001 0.00000 131 17 H 1S -0.01585 -0.02634 0.00023 0.00042 -0.00023 132 2S -0.02634 -0.03200 0.00000 0.00049 0.00000 133 3PX -0.00023 0.00000 -0.00001 0.00000 0.00001 134 3PY 0.00042 0.00049 0.00000 -0.00001 0.00000 135 3PZ 0.00023 0.00000 0.00001 0.00000 -0.00001 66 67 68 69 70 66 8 H 1S 0.21393 67 2S 0.13968 0.10132 68 3PX 0.00564 0.00316 0.00026 69 3PY 0.00564 0.00316 0.00012 0.00026 70 3PZ 0.00399 0.00180 0.00013 0.00013 0.00021 71 9 H 1S -0.02213 -0.03571 0.00306 -0.00248 0.00307 72 2S -0.03571 -0.03165 0.00124 -0.00282 0.00119 73 3PX -0.00307 -0.00119 -0.00012 -0.00010 -0.00020 74 3PY -0.00248 -0.00282 0.00004 -0.00003 0.00010 75 3PZ -0.00306 -0.00124 -0.00023 -0.00004 -0.00012 76 10 C 1S 0.00378 0.00095 0.00024 0.00007 0.00016 77 2S -0.00865 -0.00414 -0.00031 -0.00047 -0.00014 78 2PX 0.00229 -0.00570 0.00025 -0.00038 0.00074 79 2PY 0.01608 0.00218 0.00054 0.00042 0.00041 80 2PZ -0.00448 -0.00950 0.00009 -0.00098 0.00075 81 3S -0.01852 -0.01052 -0.00030 -0.00122 -0.00017 82 3PX 0.00009 -0.00377 0.00026 -0.00020 0.00033 83 3PY 0.01051 0.00247 0.00046 0.00027 0.00019 84 3PZ 0.00308 -0.00087 0.00016 -0.00042 0.00037 85 4XX 0.00101 0.00097 -0.00002 -0.00003 0.00007 86 4YY -0.00036 -0.00070 0.00003 0.00004 -0.00004 87 4ZZ -0.00010 -0.00006 0.00002 0.00003 -0.00003 88 4XY 0.00161 0.00140 0.00004 0.00010 -0.00005 89 4XZ -0.00025 0.00075 -0.00001 -0.00006 -0.00001 90 4YZ 0.00025 0.00100 -0.00004 -0.00005 0.00001 91 11 H 1S 0.00529 -0.00070 0.00023 0.00045 -0.00005 92 2S 0.00728 0.00009 0.00024 0.00078 -0.00017 93 3PX -0.00002 -0.00017 0.00001 -0.00001 0.00001 94 3PY 0.00009 0.00001 0.00000 0.00000 0.00000 95 3PZ 0.00002 -0.00026 0.00001 -0.00001 0.00002 96 12 H 1S -0.00385 0.00768 -0.00036 0.00016 -0.00066 97 2S 0.00768 0.01404 0.00000 0.00033 -0.00039 98 3PX -0.00036 0.00000 -0.00001 0.00000 -0.00002 99 3PY -0.00066 -0.00039 -0.00002 0.00000 -0.00002 100 3PZ 0.00016 0.00033 0.00000 0.00000 0.00000 101 13 H 1S -0.00145 -0.00346 -0.00008 -0.00030 0.00019 102 2S -0.00346 -0.00454 -0.00024 -0.00014 0.00022 103 3PX -0.00008 -0.00024 0.00000 -0.00002 0.00001 104 3PY 0.00030 0.00014 0.00002 0.00001 0.00000 105 3PZ -0.00019 -0.00022 -0.00001 0.00000 0.00002 106 14 C 1S 0.00378 0.00095 0.00007 0.00024 0.00016 107 2S -0.00865 -0.00414 -0.00047 -0.00031 -0.00014 108 2PX 0.01608 0.00218 0.00042 0.00054 0.00041 109 2PY 0.00229 -0.00570 -0.00038 0.00025 0.00074 110 2PZ -0.00448 -0.00950 -0.00098 0.00009 0.00075 111 3S -0.01852 -0.01052 -0.00122 -0.00030 -0.00017 112 3PX 0.01051 0.00247 0.00027 0.00046 0.00019 113 3PY 0.00009 -0.00377 -0.00020 0.00026 0.00033 114 3PZ 0.00308 -0.00087 -0.00042 0.00016 0.00037 115 4XX -0.00036 -0.00070 0.00004 0.00003 -0.00004 116 4YY 0.00101 0.00097 -0.00003 -0.00002 0.00007 117 4ZZ -0.00010 -0.00006 0.00003 0.00002 -0.00003 118 4XY 0.00161 0.00140 0.00010 0.00004 -0.00005 119 4XZ 0.00025 0.00100 -0.00005 -0.00004 0.00001 120 4YZ -0.00025 0.00075 -0.00006 -0.00001 -0.00001 121 15 H 1S -0.00145 -0.00346 -0.00030 -0.00008 0.00019 122 2S -0.00346 -0.00454 -0.00014 -0.00024 0.00022 123 3PX 0.00030 0.00014 0.00001 0.00002 0.00000 124 3PY -0.00008 -0.00024 -0.00002 0.00000 0.00001 125 3PZ -0.00019 -0.00022 0.00000 -0.00001 0.00002 126 16 H 1S -0.00385 0.00768 0.00016 -0.00036 -0.00066 127 2S 0.00768 0.01404 0.00033 0.00000 -0.00039 128 3PX -0.00066 -0.00039 0.00000 -0.00002 -0.00002 129 3PY -0.00036 0.00000 0.00000 -0.00001 -0.00002 130 3PZ 0.00016 0.00033 0.00000 0.00000 0.00000 131 17 H 1S 0.00529 -0.00070 0.00045 0.00023 -0.00005 132 2S 0.00728 0.00009 0.00078 0.00024 -0.00017 133 3PX 0.00009 0.00001 0.00000 0.00000 0.00000 134 3PY -0.00002 -0.00017 -0.00001 0.00001 0.00001 135 3PZ 0.00002 -0.00026 -0.00001 0.00001 0.00002 71 72 73 74 75 71 9 H 1S 0.21393 72 2S 0.13968 0.10132 73 3PX -0.00399 -0.00180 0.00021 74 3PY 0.00564 0.00316 -0.00013 0.00026 75 3PZ -0.00564 -0.00316 0.00013 -0.00012 0.00026 76 10 C 1S -0.00759 -0.00750 -0.00015 -0.00008 0.00008 77 2S 0.01738 0.01903 0.00021 0.00022 -0.00022 78 2PX 0.00649 0.00080 -0.00006 0.00025 -0.00025 79 2PY -0.02491 -0.03834 0.00026 -0.00011 -0.00024 80 2PZ 0.02491 0.03834 -0.00026 -0.00024 -0.00011 81 3S 0.03878 0.03447 0.00028 0.00068 -0.00068 82 3PX 0.00846 0.00178 -0.00008 0.00036 -0.00036 83 3PY -0.01166 -0.01656 0.00012 -0.00016 -0.00024 84 3PZ 0.01166 0.01656 -0.00012 -0.00024 -0.00016 85 4XX 0.00075 0.00040 -0.00008 -0.00002 0.00002 86 4YY -0.00106 -0.00091 0.00003 0.00001 -0.00001 87 4ZZ -0.00106 -0.00091 0.00003 0.00001 -0.00001 88 4XY -0.00217 -0.00298 0.00003 -0.00001 -0.00002 89 4XZ 0.00217 0.00298 -0.00003 -0.00002 -0.00001 90 4YZ 0.00156 0.00114 -0.00007 -0.00002 0.00002 91 11 H 1S -0.01585 -0.02634 0.00042 0.00023 -0.00023 92 2S -0.02634 -0.03200 0.00049 0.00000 0.00000 93 3PX 0.00042 0.00049 -0.00001 0.00000 0.00000 94 3PY -0.00023 0.00000 0.00000 -0.00001 0.00001 95 3PZ 0.00023 0.00000 0.00000 0.00001 -0.00001 96 12 H 1S 0.00529 0.00728 -0.00002 0.00002 0.00009 97 2S -0.00070 0.00009 -0.00017 -0.00026 0.00001 98 3PX 0.00023 0.00024 0.00001 0.00001 0.00000 99 3PY -0.00005 -0.00017 0.00001 0.00002 0.00000 100 3PZ 0.00045 0.00078 -0.00001 -0.00001 0.00000 101 13 H 1S 0.00529 0.00728 -0.00002 -0.00009 -0.00002 102 2S -0.00070 0.00009 -0.00017 -0.00001 0.00026 103 3PX 0.00023 0.00024 0.00001 0.00000 -0.00001 104 3PY -0.00045 -0.00078 0.00001 0.00000 -0.00001 105 3PZ 0.00005 0.00017 -0.00001 0.00000 0.00002 106 14 C 1S 0.00378 0.00095 -0.00016 0.00024 -0.00007 107 2S -0.00865 -0.00414 0.00014 -0.00031 0.00047 108 2PX 0.00448 0.00950 0.00075 -0.00009 -0.00098 109 2PY 0.00229 -0.00570 -0.00074 0.00025 0.00038 110 2PZ -0.01608 -0.00218 0.00041 -0.00054 0.00042 111 3S -0.01852 -0.01052 0.00017 -0.00030 0.00122 112 3PX -0.00308 0.00087 0.00037 -0.00016 -0.00042 113 3PY 0.00009 -0.00377 -0.00033 0.00026 0.00020 114 3PZ -0.01051 -0.00247 0.00019 -0.00046 0.00027 115 4XX -0.00010 -0.00006 0.00003 0.00002 -0.00003 116 4YY 0.00101 0.00097 -0.00007 -0.00002 0.00003 117 4ZZ -0.00036 -0.00070 0.00004 0.00003 -0.00004 118 4XY 0.00025 -0.00075 -0.00001 0.00001 -0.00006 119 4XZ 0.00025 0.00100 -0.00001 -0.00004 0.00005 120 4YZ -0.00161 -0.00140 -0.00005 -0.00004 0.00010 121 15 H 1S -0.00385 0.00768 0.00066 -0.00036 -0.00016 122 2S 0.00768 0.01404 0.00039 0.00000 -0.00033 123 3PX -0.00016 -0.00033 0.00000 0.00000 0.00000 124 3PY -0.00036 0.00000 0.00002 -0.00001 0.00000 125 3PZ 0.00066 0.00039 -0.00002 0.00002 0.00000 126 16 H 1S -0.00145 -0.00346 -0.00019 -0.00008 0.00030 127 2S -0.00346 -0.00454 -0.00022 -0.00024 0.00014 128 3PX 0.00019 0.00022 0.00002 0.00001 0.00000 129 3PY -0.00008 -0.00024 -0.00001 0.00000 0.00002 130 3PZ -0.00030 -0.00014 0.00000 -0.00002 0.00001 131 17 H 1S 0.00529 -0.00070 0.00005 0.00023 -0.00045 132 2S 0.00728 0.00009 0.00017 0.00024 -0.00078 133 3PX -0.00002 0.00026 0.00002 -0.00001 -0.00001 134 3PY -0.00002 -0.00017 -0.00001 0.00001 0.00001 135 3PZ -0.00009 -0.00001 0.00000 0.00000 0.00000 76 77 78 79 80 76 10 C 1S 2.05256 77 2S -0.05908 0.31573 78 2PX 0.00989 -0.01631 0.39266 79 2PY -0.00989 0.01631 0.04565 0.39266 80 2PZ 0.00989 -0.01631 -0.04565 0.04565 0.39266 81 3S -0.17760 0.28732 -0.04312 0.04312 -0.04312 82 3PX 0.00098 -0.00416 0.16216 0.03887 -0.03887 83 3PY -0.00098 0.00416 0.03887 0.16216 0.03887 84 3PZ 0.00098 -0.00416 -0.03887 0.03887 0.16216 85 4XX -0.01402 -0.00796 0.00397 0.00053 -0.00053 86 4YY -0.01402 -0.00796 -0.00053 -0.00397 -0.00053 87 4ZZ -0.01402 -0.00796 -0.00053 0.00053 0.00397 88 4XY -0.00003 0.00028 -0.00115 0.00115 -0.02167 89 4XZ 0.00003 -0.00028 0.00115 -0.02167 0.00115 90 4YZ -0.00003 0.00028 -0.02167 0.00115 -0.00115 91 11 H 1S -0.05842 0.11410 0.16924 0.15089 -0.15089 92 2S -0.01082 0.03058 0.12494 0.10989 -0.10989 93 3PX 0.00368 -0.00660 0.00196 -0.00326 0.00326 94 3PY 0.00309 -0.00580 -0.00473 0.00120 0.00636 95 3PZ -0.00309 0.00580 0.00473 0.00636 0.00120 96 12 H 1S -0.05842 0.11410 -0.15089 -0.16924 -0.15089 97 2S -0.01082 0.03058 -0.10989 -0.12494 -0.10989 98 3PX -0.00309 0.00580 0.00120 -0.00473 -0.00636 99 3PY -0.00368 0.00660 -0.00326 0.00196 -0.00326 100 3PZ -0.00309 0.00580 -0.00636 -0.00473 0.00120 101 13 H 1S -0.05842 0.11410 -0.15089 0.15089 0.16924 102 2S -0.01082 0.03058 -0.10989 0.10989 0.12494 103 3PX -0.00309 0.00580 0.00120 0.00636 0.00473 104 3PY 0.00309 -0.00580 0.00636 0.00120 -0.00473 105 3PZ 0.00368 -0.00660 0.00326 -0.00326 0.00196 106 14 C 1S -0.00341 0.00556 0.00827 -0.00827 -0.00334 107 2S 0.00556 -0.01314 -0.01910 0.01910 0.00787 108 2PX -0.00827 0.01910 0.01545 -0.03942 0.00396 109 2PY 0.00827 -0.01910 -0.03942 0.01545 -0.00396 110 2PZ -0.00334 0.00787 -0.00396 0.00396 -0.00851 111 3S 0.01191 -0.01696 -0.04000 0.04000 0.03428 112 3PX -0.00625 0.00953 0.00400 -0.02794 0.00334 113 3PY 0.00625 -0.00953 -0.02794 0.00400 -0.00334 114 3PZ -0.00593 0.00970 -0.00313 0.00313 0.00655 115 4XX -0.00065 0.00106 0.00240 -0.00298 0.00147 116 4YY -0.00065 0.00106 0.00298 -0.00240 0.00147 117 4ZZ 0.00002 -0.00070 -0.00320 0.00320 -0.00298 118 4XY 0.00071 -0.00181 -0.00436 0.00436 -0.00116 119 4XZ -0.00093 0.00212 0.00267 -0.00336 0.00026 120 4YZ 0.00093 -0.00212 -0.00336 0.00267 -0.00026 121 15 H 1S -0.00759 0.01738 0.02491 -0.02491 0.00649 122 2S -0.00750 0.01903 0.03834 -0.03834 0.00080 123 3PX 0.00008 -0.00022 -0.00011 -0.00024 -0.00025 124 3PY -0.00008 0.00022 -0.00024 -0.00011 0.00025 125 3PZ -0.00015 0.00021 -0.00026 0.00026 -0.00006 126 16 H 1S 0.00378 -0.00865 -0.00448 0.01608 0.00229 127 2S 0.00095 -0.00414 -0.00950 0.00218 -0.00570 128 3PX 0.00016 -0.00014 0.00075 0.00041 0.00074 129 3PY 0.00007 -0.00047 -0.00098 0.00042 -0.00038 130 3PZ 0.00024 -0.00031 0.00009 0.00054 0.00025 131 17 H 1S 0.00378 -0.00865 -0.01608 0.00448 0.00229 132 2S 0.00095 -0.00414 -0.00218 0.00950 -0.00570 133 3PX -0.00007 0.00047 0.00042 -0.00098 0.00038 134 3PY -0.00016 0.00014 0.00041 0.00075 -0.00074 135 3PZ 0.00024 -0.00031 -0.00054 -0.00009 0.00025 81 82 83 84 85 81 3S 0.29849 82 3PX -0.00740 0.07120 83 3PY 0.00740 0.02229 0.07120 84 3PZ -0.00740 -0.02229 0.02229 0.07120 85 4XX -0.00676 0.00132 0.00037 -0.00037 0.00056 86 4YY -0.00676 -0.00037 -0.00132 -0.00037 0.00021 87 4ZZ -0.00676 -0.00037 0.00037 0.00132 0.00021 88 4XY 0.00315 0.00115 -0.00115 -0.00844 -0.00009 89 4XZ -0.00315 -0.00115 -0.00844 -0.00115 0.00009 90 4YZ 0.00315 -0.00844 -0.00115 0.00115 -0.00004 91 11 H 1S 0.11621 0.08594 0.06141 -0.06141 -0.00115 92 2S 0.03285 0.06247 0.04543 -0.04543 -0.00008 93 3PX -0.00683 0.00038 -0.00101 0.00101 0.00015 94 3PY -0.00530 -0.00219 0.00059 0.00290 0.00008 95 3PZ 0.00530 0.00219 0.00290 0.00059 -0.00008 96 12 H 1S 0.11621 -0.06141 -0.08594 -0.06141 -0.00366 97 2S 0.03285 -0.04543 -0.06247 -0.04543 -0.00128 98 3PX 0.00530 0.00059 -0.00219 -0.00290 -0.00012 99 3PY 0.00683 -0.00101 0.00038 -0.00101 -0.00017 100 3PZ 0.00530 -0.00290 -0.00219 0.00059 -0.00019 101 13 H 1S 0.11621 -0.06141 0.06141 0.08594 -0.00366 102 2S 0.03285 -0.04543 0.04543 0.06247 -0.00128 103 3PX 0.00530 0.00059 0.00290 0.00219 -0.00012 104 3PY -0.00530 0.00290 0.00059 -0.00219 0.00019 105 3PZ -0.00683 0.00101 -0.00101 0.00038 0.00017 106 14 C 1S 0.01191 0.00625 -0.00625 -0.00593 -0.00065 107 2S -0.01696 -0.00953 0.00953 0.00970 0.00106 108 2PX 0.04000 0.00400 -0.02794 0.00313 -0.00240 109 2PY -0.04000 -0.02794 0.00400 -0.00313 0.00298 110 2PZ 0.03428 -0.00334 0.00334 0.00655 0.00147 111 3S -0.01408 -0.01464 0.01464 0.02243 0.00004 112 3PX 0.01464 -0.00163 -0.01497 0.00142 -0.00091 113 3PY -0.01464 -0.01497 -0.00163 -0.00142 0.00064 114 3PZ 0.02243 -0.00142 0.00142 0.00812 0.00014 115 4XX 0.00004 0.00091 -0.00064 0.00014 -0.00015 116 4YY 0.00004 0.00064 -0.00091 0.00014 0.00016 117 4ZZ 0.00051 -0.00095 0.00095 -0.00102 -0.00003 118 4XY -0.00133 -0.00106 0.00106 -0.00032 -0.00016 119 4XZ 0.00360 0.00164 -0.00178 0.00017 -0.00011 120 4YZ -0.00360 -0.00178 0.00164 -0.00017 0.00031 121 15 H 1S 0.03878 0.01166 -0.01166 0.00846 -0.00106 122 2S 0.03447 0.01656 -0.01656 0.00178 -0.00091 123 3PX -0.00068 -0.00016 -0.00024 -0.00036 -0.00001 124 3PY 0.00068 -0.00024 -0.00016 0.00036 0.00001 125 3PZ 0.00028 -0.00012 0.00012 -0.00008 0.00003 126 16 H 1S -0.01852 0.00308 0.01051 0.00009 -0.00010 127 2S -0.01052 -0.00087 0.00247 -0.00377 -0.00006 128 3PX -0.00017 0.00037 0.00019 0.00033 -0.00003 129 3PY -0.00122 -0.00042 0.00027 -0.00020 0.00003 130 3PZ -0.00030 0.00016 0.00046 0.00026 0.00002 131 17 H 1S -0.01852 -0.01051 -0.00308 0.00009 -0.00036 132 2S -0.01052 -0.00247 0.00087 -0.00377 -0.00070 133 3PX 0.00122 0.00027 -0.00042 0.00020 -0.00004 134 3PY 0.00017 0.00019 0.00037 -0.00033 0.00004 135 3PZ -0.00030 -0.00046 -0.00016 0.00026 0.00003 86 87 88 89 90 86 4YY 0.00056 87 4ZZ 0.00021 0.00056 88 4XY -0.00009 -0.00004 0.00150 89 4XZ 0.00004 0.00009 -0.00028 0.00150 90 4YZ -0.00009 -0.00009 0.00028 -0.00028 0.00150 91 11 H 1S -0.00366 -0.00366 0.00840 -0.00840 -0.00735 92 2S -0.00128 -0.00128 0.00645 -0.00645 -0.00586 93 3PX 0.00017 0.00017 -0.00022 0.00022 -0.00016 94 3PY 0.00012 0.00019 -0.00029 -0.00007 0.00024 95 3PZ -0.00019 -0.00012 -0.00007 -0.00029 -0.00024 96 12 H 1S -0.00115 -0.00366 0.00840 0.00735 0.00840 97 2S -0.00008 -0.00128 0.00645 0.00586 0.00645 98 3PX -0.00008 -0.00019 0.00029 0.00024 -0.00007 99 3PY -0.00015 -0.00017 0.00022 -0.00016 0.00022 100 3PZ -0.00008 -0.00012 -0.00007 0.00024 0.00029 101 13 H 1S -0.00366 -0.00115 -0.00735 -0.00840 0.00840 102 2S -0.00128 -0.00008 -0.00586 -0.00645 0.00645 103 3PX -0.00019 -0.00008 -0.00024 -0.00029 -0.00007 104 3PY 0.00012 0.00008 0.00024 -0.00007 -0.00029 105 3PZ 0.00017 0.00015 -0.00016 0.00022 -0.00022 106 14 C 1S -0.00065 0.00002 0.00071 0.00093 -0.00093 107 2S 0.00106 -0.00070 -0.00181 -0.00212 0.00212 108 2PX -0.00298 0.00320 0.00436 0.00267 -0.00336 109 2PY 0.00240 -0.00320 -0.00436 -0.00336 0.00267 110 2PZ 0.00147 -0.00298 -0.00116 -0.00026 0.00026 111 3S 0.00004 0.00051 -0.00133 -0.00360 0.00360 112 3PX -0.00064 0.00095 0.00106 0.00164 -0.00178 113 3PY 0.00091 -0.00095 -0.00106 -0.00178 0.00164 114 3PZ 0.00014 -0.00102 -0.00032 -0.00017 0.00017 115 4XX 0.00016 -0.00003 -0.00016 0.00011 -0.00031 116 4YY -0.00015 -0.00003 -0.00016 0.00031 -0.00011 117 4ZZ -0.00003 0.00011 0.00031 -0.00016 0.00016 118 4XY -0.00016 0.00031 0.00044 -0.00029 0.00029 119 4XZ -0.00031 0.00016 0.00029 0.00036 -0.00006 120 4YZ 0.00011 -0.00016 -0.00029 -0.00006 0.00036 121 15 H 1S -0.00106 0.00075 0.00156 0.00217 -0.00217 122 2S -0.00091 0.00040 0.00114 0.00298 -0.00298 123 3PX -0.00001 0.00002 0.00002 -0.00001 -0.00002 124 3PY 0.00001 -0.00002 -0.00002 -0.00002 -0.00001 125 3PZ 0.00003 -0.00008 -0.00007 -0.00003 0.00003 126 16 H 1S -0.00036 0.00101 0.00025 -0.00025 0.00161 127 2S -0.00070 0.00097 0.00100 0.00075 0.00140 128 3PX -0.00004 0.00007 0.00001 -0.00001 -0.00005 129 3PY 0.00004 -0.00003 -0.00005 -0.00006 0.00010 130 3PZ 0.00003 -0.00002 -0.00004 -0.00001 0.00004 131 17 H 1S -0.00010 0.00101 0.00025 -0.00161 0.00025 132 2S -0.00006 0.00097 0.00100 -0.00140 -0.00075 133 3PX -0.00003 0.00003 0.00005 0.00010 -0.00006 134 3PY 0.00003 -0.00007 -0.00001 -0.00005 -0.00001 135 3PZ 0.00002 -0.00002 -0.00004 -0.00004 0.00001 91 92 93 94 95 91 11 H 1S 0.21393 92 2S 0.13968 0.10132 93 3PX -0.00399 -0.00180 0.00021 94 3PY -0.00564 -0.00316 0.00013 0.00026 95 3PZ 0.00564 0.00316 -0.00013 -0.00012 0.00026 96 12 H 1S -0.02213 -0.03571 -0.00307 -0.00306 -0.00248 97 2S -0.03571 -0.03165 -0.00119 -0.00124 -0.00282 98 3PX 0.00306 0.00124 -0.00012 -0.00023 0.00004 99 3PY 0.00307 0.00119 -0.00020 -0.00012 0.00010 100 3PZ -0.00248 -0.00282 -0.00010 -0.00004 -0.00003 101 13 H 1S -0.02213 -0.03571 -0.00307 0.00248 0.00306 102 2S -0.03571 -0.03165 -0.00119 0.00282 0.00124 103 3PX 0.00306 0.00124 -0.00012 -0.00004 0.00023 104 3PY 0.00248 0.00282 0.00010 -0.00003 -0.00004 105 3PZ -0.00307 -0.00119 0.00020 0.00010 -0.00012 106 14 C 1S 0.00378 0.00095 -0.00016 -0.00007 0.00024 107 2S -0.00865 -0.00414 0.00014 0.00047 -0.00031 108 2PX 0.00448 0.00950 0.00075 -0.00098 -0.00009 109 2PY -0.01608 -0.00218 0.00041 0.00042 -0.00054 110 2PZ 0.00229 -0.00570 -0.00074 0.00038 0.00025 111 3S -0.01852 -0.01052 0.00017 0.00122 -0.00030 112 3PX -0.00308 0.00087 0.00037 -0.00042 -0.00016 113 3PY -0.01051 -0.00247 0.00019 0.00027 -0.00046 114 3PZ 0.00009 -0.00377 -0.00033 0.00020 0.00026 115 4XX -0.00010 -0.00006 0.00003 -0.00003 0.00002 116 4YY -0.00036 -0.00070 0.00004 -0.00004 0.00003 117 4ZZ 0.00101 0.00097 -0.00007 0.00003 -0.00002 118 4XY 0.00025 0.00100 -0.00001 0.00005 -0.00004 119 4XZ 0.00025 -0.00075 -0.00001 -0.00006 0.00001 120 4YZ -0.00161 -0.00140 -0.00005 0.00010 -0.00004 121 15 H 1S 0.00529 -0.00070 0.00005 -0.00045 0.00023 122 2S 0.00728 0.00009 0.00017 -0.00078 0.00024 123 3PX -0.00002 0.00026 0.00002 -0.00001 -0.00001 124 3PY -0.00009 -0.00001 0.00000 0.00000 0.00000 125 3PZ -0.00002 -0.00017 -0.00001 0.00001 0.00001 126 16 H 1S -0.00145 -0.00346 -0.00019 0.00030 -0.00008 127 2S -0.00346 -0.00454 -0.00022 0.00014 -0.00024 128 3PX 0.00019 0.00022 0.00002 0.00000 0.00001 129 3PY -0.00030 -0.00014 0.00000 0.00001 -0.00002 130 3PZ -0.00008 -0.00024 -0.00001 0.00002 0.00000 131 17 H 1S -0.00385 0.00768 0.00066 -0.00016 -0.00036 132 2S 0.00768 0.01404 0.00039 -0.00033 0.00000 133 3PX -0.00016 -0.00033 0.00000 0.00000 0.00000 134 3PY 0.00066 0.00039 -0.00002 0.00000 0.00002 135 3PZ -0.00036 0.00000 0.00002 0.00000 -0.00001 96 97 98 99 100 96 12 H 1S 0.21393 97 2S 0.13968 0.10132 98 3PX 0.00564 0.00316 0.00026 99 3PY 0.00399 0.00180 0.00013 0.00021 100 3PZ 0.00564 0.00316 0.00012 0.00013 0.00026 101 13 H 1S -0.02213 -0.03571 -0.00248 0.00307 0.00306 102 2S -0.03571 -0.03165 -0.00282 0.00119 0.00124 103 3PX -0.00248 -0.00282 -0.00003 0.00010 0.00004 104 3PY -0.00306 -0.00124 -0.00004 -0.00012 -0.00023 105 3PZ -0.00307 -0.00119 -0.00010 -0.00020 -0.00012 106 14 C 1S 0.00378 0.00095 0.00007 0.00016 0.00024 107 2S -0.00865 -0.00414 -0.00047 -0.00014 -0.00031 108 2PX 0.01608 0.00218 0.00042 0.00041 0.00054 109 2PY -0.00448 -0.00950 -0.00098 0.00075 0.00009 110 2PZ 0.00229 -0.00570 -0.00038 0.00074 0.00025 111 3S -0.01852 -0.01052 -0.00122 -0.00017 -0.00030 112 3PX 0.01051 0.00247 0.00027 0.00019 0.00046 113 3PY 0.00308 -0.00087 -0.00042 0.00037 0.00016 114 3PZ 0.00009 -0.00377 -0.00020 0.00033 0.00026 115 4XX -0.00036 -0.00070 0.00004 -0.00004 0.00003 116 4YY -0.00010 -0.00006 0.00003 -0.00003 0.00002 117 4ZZ 0.00101 0.00097 -0.00003 0.00007 -0.00002 118 4XY 0.00025 0.00100 -0.00005 0.00001 -0.00004 119 4XZ 0.00161 0.00140 0.00010 -0.00005 0.00004 120 4YZ -0.00025 0.00075 -0.00006 -0.00001 -0.00001 121 15 H 1S 0.00529 -0.00070 0.00045 -0.00005 0.00023 122 2S 0.00728 0.00009 0.00078 -0.00017 0.00024 123 3PX 0.00009 0.00001 0.00000 0.00000 0.00000 124 3PY 0.00002 -0.00026 -0.00001 0.00002 0.00001 125 3PZ -0.00002 -0.00017 -0.00001 0.00001 0.00001 126 16 H 1S -0.00385 0.00768 0.00016 -0.00066 -0.00036 127 2S 0.00768 0.01404 0.00033 -0.00039 0.00000 128 3PX -0.00066 -0.00039 0.00000 -0.00002 -0.00002 129 3PY 0.00016 0.00033 0.00000 0.00000 0.00000 130 3PZ -0.00036 0.00000 0.00000 -0.00002 -0.00001 131 17 H 1S -0.00145 -0.00346 -0.00030 0.00019 -0.00008 132 2S -0.00346 -0.00454 -0.00014 0.00022 -0.00024 133 3PX 0.00030 0.00014 0.00001 0.00000 0.00002 134 3PY -0.00019 -0.00022 0.00000 0.00002 -0.00001 135 3PZ -0.00008 -0.00024 -0.00002 0.00001 0.00000 101 102 103 104 105 101 13 H 1S 0.21393 102 2S 0.13968 0.10132 103 3PX 0.00564 0.00316 0.00026 104 3PY -0.00564 -0.00316 -0.00012 0.00026 105 3PZ -0.00399 -0.00180 -0.00013 0.00013 0.00021 106 14 C 1S -0.00759 -0.00750 -0.00008 0.00008 -0.00015 107 2S 0.01738 0.01903 0.00022 -0.00022 0.00021 108 2PX -0.02491 -0.03834 -0.00011 -0.00024 0.00026 109 2PY 0.02491 0.03834 -0.00024 -0.00011 -0.00026 110 2PZ 0.00649 0.00080 0.00025 -0.00025 -0.00006 111 3S 0.03878 0.03447 0.00068 -0.00068 0.00028 112 3PX -0.01166 -0.01656 -0.00016 -0.00024 0.00012 113 3PY 0.01166 0.01656 -0.00024 -0.00016 -0.00012 114 3PZ 0.00846 0.00178 0.00036 -0.00036 -0.00008 115 4XX -0.00106 -0.00091 0.00001 -0.00001 0.00003 116 4YY -0.00106 -0.00091 0.00001 -0.00001 0.00003 117 4ZZ 0.00075 0.00040 -0.00002 0.00002 -0.00008 118 4XY 0.00156 0.00114 -0.00002 0.00002 -0.00007 119 4XZ -0.00217 -0.00298 -0.00001 -0.00002 0.00003 120 4YZ 0.00217 0.00298 -0.00002 -0.00001 -0.00003 121 15 H 1S -0.01585 -0.02634 0.00023 -0.00023 0.00042 122 2S -0.02634 -0.03200 0.00000 0.00000 0.00049 123 3PX -0.00023 0.00000 -0.00001 0.00001 0.00000 124 3PY 0.00023 0.00000 0.00001 -0.00001 0.00000 125 3PZ 0.00042 0.00049 0.00000 0.00000 -0.00001 126 16 H 1S 0.00529 0.00728 0.00002 0.00009 -0.00002 127 2S -0.00070 0.00009 -0.00026 0.00001 -0.00017 128 3PX -0.00005 -0.00017 0.00002 0.00000 0.00001 129 3PY 0.00045 0.00078 -0.00001 0.00000 -0.00001 130 3PZ 0.00023 0.00024 0.00001 0.00000 0.00001 131 17 H 1S 0.00529 0.00728 -0.00009 -0.00002 -0.00002 132 2S -0.00070 0.00009 -0.00001 0.00026 -0.00017 133 3PX -0.00045 -0.00078 0.00000 -0.00001 0.00001 134 3PY 0.00005 0.00017 0.00000 0.00002 -0.00001 135 3PZ 0.00023 0.00024 0.00000 -0.00001 0.00001 106 107 108 109 110 106 14 C 1S 2.05256 107 2S -0.05908 0.31573 108 2PX -0.00989 0.01631 0.39266 109 2PY 0.00989 -0.01631 0.04565 0.39266 110 2PZ 0.00989 -0.01631 0.04565 -0.04565 0.39266 111 3S -0.17760 0.28732 0.04312 -0.04312 -0.04312 112 3PX -0.00098 0.00416 0.16216 0.03887 0.03887 113 3PY 0.00098 -0.00416 0.03887 0.16216 -0.03887 114 3PZ 0.00098 -0.00416 0.03887 -0.03887 0.16216 115 4XX -0.01402 -0.00796 -0.00397 -0.00053 -0.00053 116 4YY -0.01402 -0.00796 0.00053 0.00397 -0.00053 117 4ZZ -0.01402 -0.00796 0.00053 -0.00053 0.00397 118 4XY -0.00003 0.00028 0.00115 -0.00115 -0.02167 119 4XZ -0.00003 0.00028 0.00115 -0.02167 -0.00115 120 4YZ 0.00003 -0.00028 -0.02167 0.00115 0.00115 121 15 H 1S -0.05842 0.11410 0.15089 -0.15089 0.16924 122 2S -0.01082 0.03058 0.10989 -0.10989 0.12494 123 3PX 0.00309 -0.00580 0.00120 0.00636 -0.00473 124 3PY -0.00309 0.00580 0.00636 0.00120 0.00473 125 3PZ 0.00368 -0.00660 -0.00326 0.00326 0.00196 126 16 H 1S -0.05842 0.11410 -0.16924 -0.15089 -0.15089 127 2S -0.01082 0.03058 -0.12494 -0.10989 -0.10989 128 3PX -0.00368 0.00660 0.00196 -0.00326 -0.00326 129 3PY -0.00309 0.00580 -0.00473 0.00120 -0.00636 130 3PZ -0.00309 0.00580 -0.00473 -0.00636 0.00120 131 17 H 1S -0.05842 0.11410 0.15089 0.16924 -0.15089 132 2S -0.01082 0.03058 0.10989 0.12494 -0.10989 133 3PX 0.00309 -0.00580 0.00120 -0.00473 0.00636 134 3PY 0.00368 -0.00660 -0.00326 0.00196 0.00326 135 3PZ -0.00309 0.00580 0.00636 0.00473 0.00120 111 112 113 114 115 111 3S 0.29849 112 3PX 0.00740 0.07120 113 3PY -0.00740 0.02229 0.07120 114 3PZ -0.00740 0.02229 -0.02229 0.07120 115 4XX -0.00676 -0.00132 -0.00037 -0.00037 0.00056 116 4YY -0.00676 0.00037 0.00132 -0.00037 0.00021 117 4ZZ -0.00676 0.00037 -0.00037 0.00132 0.00021 118 4XY 0.00315 -0.00115 0.00115 -0.00844 -0.00009 119 4XZ 0.00315 -0.00115 -0.00844 0.00115 -0.00009 120 4YZ -0.00315 -0.00844 -0.00115 -0.00115 0.00004 121 15 H 1S 0.11621 0.06141 -0.06141 0.08594 -0.00366 122 2S 0.03285 0.04543 -0.04543 0.06247 -0.00128 123 3PX -0.00530 0.00059 0.00290 -0.00219 0.00012 124 3PY 0.00530 0.00290 0.00059 0.00219 -0.00019 125 3PZ -0.00683 -0.00101 0.00101 0.00038 0.00017 126 16 H 1S 0.11621 -0.08594 -0.06141 -0.06141 -0.00115 127 2S 0.03285 -0.06247 -0.04543 -0.04543 -0.00008 128 3PX 0.00683 0.00038 -0.00101 -0.00101 -0.00015 129 3PY 0.00530 -0.00219 0.00059 -0.00290 -0.00008 130 3PZ 0.00530 -0.00219 -0.00290 0.00059 -0.00008 131 17 H 1S 0.11621 0.06141 0.08594 -0.06141 -0.00366 132 2S 0.03285 0.04543 0.06247 -0.04543 -0.00128 133 3PX -0.00530 0.00059 -0.00219 0.00290 0.00012 134 3PY -0.00683 -0.00101 0.00038 0.00101 0.00017 135 3PZ 0.00530 0.00290 0.00219 0.00059 -0.00019 116 117 118 119 120 116 4YY 0.00056 117 4ZZ 0.00021 0.00056 118 4XY -0.00009 -0.00004 0.00150 119 4XZ -0.00004 -0.00009 0.00028 0.00150 120 4YZ 0.00009 0.00009 -0.00028 -0.00028 0.00150 121 15 H 1S -0.00366 -0.00115 -0.00735 0.00840 -0.00840 122 2S -0.00128 -0.00008 -0.00586 0.00645 -0.00645 123 3PX 0.00019 0.00008 0.00024 -0.00029 -0.00007 124 3PY -0.00012 -0.00008 -0.00024 -0.00007 -0.00029 125 3PZ 0.00017 0.00015 -0.00016 -0.00022 0.00022 126 16 H 1S -0.00366 -0.00366 0.00840 0.00840 0.00735 127 2S -0.00128 -0.00128 0.00645 0.00645 0.00586 128 3PX -0.00017 -0.00017 0.00022 0.00022 -0.00016 129 3PY -0.00012 -0.00019 0.00029 -0.00007 0.00024 130 3PZ -0.00019 -0.00012 -0.00007 0.00029 0.00024 131 17 H 1S -0.00115 -0.00366 0.00840 -0.00735 -0.00840 132 2S -0.00008 -0.00128 0.00645 -0.00586 -0.00645 133 3PX 0.00008 0.00019 -0.00029 0.00024 -0.00007 134 3PY 0.00015 0.00017 -0.00022 -0.00016 0.00022 135 3PZ -0.00008 -0.00012 -0.00007 -0.00024 -0.00029 121 122 123 124 125 121 15 H 1S 0.21393 122 2S 0.13968 0.10132 123 3PX -0.00564 -0.00316 0.00026 124 3PY 0.00564 0.00316 -0.00012 0.00026 125 3PZ -0.00399 -0.00180 0.00013 -0.00013 0.00021 126 16 H 1S -0.02213 -0.03571 -0.00306 -0.00248 -0.00307 127 2S -0.03571 -0.03165 -0.00124 -0.00282 -0.00119 128 3PX 0.00307 0.00119 -0.00012 0.00010 -0.00020 129 3PY -0.00248 -0.00282 -0.00004 -0.00003 -0.00010 130 3PZ 0.00306 0.00124 -0.00023 0.00004 -0.00012 131 17 H 1S -0.02213 -0.03571 0.00248 0.00306 -0.00307 132 2S -0.03571 -0.03165 0.00282 0.00124 -0.00119 133 3PX 0.00248 0.00282 -0.00003 -0.00004 0.00010 134 3PY -0.00307 -0.00119 0.00010 -0.00012 0.00020 135 3PZ 0.00306 0.00124 -0.00004 0.00023 -0.00012 126 127 128 129 130 126 16 H 1S 0.21393 127 2S 0.13968 0.10132 128 3PX 0.00399 0.00180 0.00021 129 3PY 0.00564 0.00316 0.00013 0.00026 130 3PZ 0.00564 0.00316 0.00013 0.00012 0.00026 131 17 H 1S -0.02213 -0.03571 0.00307 0.00306 -0.00248 132 2S -0.03571 -0.03165 0.00119 0.00124 -0.00282 133 3PX -0.00306 -0.00124 -0.00012 -0.00023 -0.00004 134 3PY -0.00307 -0.00119 -0.00020 -0.00012 -0.00010 135 3PZ -0.00248 -0.00282 0.00010 0.00004 -0.00003 131 132 133 134 135 131 17 H 1S 0.21393 132 2S 0.13968 0.10132 133 3PX -0.00564 -0.00316 0.00026 134 3PY -0.00399 -0.00180 0.00013 0.00021 135 3PZ 0.00564 0.00316 -0.00012 -0.00013 0.00026 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.05981 2 2S -0.02646 0.40080 3 2PX 0.00000 0.00000 0.53108 4 2PY 0.00000 0.00000 0.00000 0.53108 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.53108 6 3S -0.03896 0.38783 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.15968 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.15968 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.15968 10 4XX -0.00068 -0.00460 0.00000 0.00000 0.00000 11 4YY -0.00068 -0.00460 0.00000 0.00000 0.00000 12 4ZZ -0.00068 -0.00460 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 -0.00003 -0.00014 -0.00014 -0.00014 17 2S -0.00007 0.00136 0.00516 0.00516 0.00516 18 2PX -0.00027 0.00584 0.00425 0.00945 0.00945 19 2PY -0.00027 0.00584 0.00945 0.00425 0.00945 20 2PZ -0.00027 0.00584 0.00945 0.00945 0.00425 21 3S 0.00086 -0.01291 0.00318 0.00318 0.00318 22 3PX -0.00006 0.00068 -0.00147 0.00311 0.00311 23 3PY -0.00006 0.00068 0.00311 -0.00147 0.00311 24 3PZ -0.00006 0.00068 0.00311 0.00311 -0.00147 25 4XX 0.00000 0.00014 -0.00031 0.00026 0.00026 26 4YY 0.00000 0.00014 0.00026 -0.00031 0.00026 27 4ZZ 0.00000 0.00014 0.00026 0.00026 -0.00031 28 4XY -0.00004 0.00087 0.00028 0.00028 0.00162 29 4XZ -0.00004 0.00087 0.00028 0.00162 0.00028 30 4YZ -0.00004 0.00087 0.00162 0.00028 0.00028 31 3 H 1S 0.00000 -0.00006 -0.00015 -0.00015 0.00000 32 2S 0.00006 -0.00102 -0.00240 -0.00240 0.00003 33 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 4 H 1S 0.00000 -0.00006 0.00000 -0.00015 -0.00015 37 2S 0.00006 -0.00102 0.00003 -0.00240 -0.00240 38 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5 H 1S 0.00000 -0.00006 -0.00015 0.00000 -0.00015 42 2S 0.00006 -0.00102 -0.00240 0.00003 -0.00240 43 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 C 1S 0.00000 -0.00003 -0.00014 -0.00014 -0.00014 47 2S -0.00007 0.00136 0.00516 0.00516 0.00516 48 2PX -0.00027 0.00584 0.00425 0.00945 0.00945 49 2PY -0.00027 0.00584 0.00945 0.00425 0.00945 50 2PZ -0.00027 0.00584 0.00945 0.00945 0.00425 51 3S 0.00086 -0.01291 0.00318 0.00318 0.00318 52 3PX -0.00006 0.00068 -0.00147 0.00311 0.00311 53 3PY -0.00006 0.00068 0.00311 -0.00147 0.00311 54 3PZ -0.00006 0.00068 0.00311 0.00311 -0.00147 55 4XX 0.00000 0.00014 -0.00031 0.00026 0.00026 56 4YY 0.00000 0.00014 0.00026 -0.00031 0.00026 57 4ZZ 0.00000 0.00014 0.00026 0.00026 -0.00031 58 4XY -0.00004 0.00087 0.00028 0.00028 0.00162 59 4XZ -0.00004 0.00087 0.00028 0.00162 0.00028 60 4YZ -0.00004 0.00087 0.00162 0.00028 0.00028 61 7 H 1S 0.00000 -0.00006 -0.00015 0.00000 -0.00015 62 2S 0.00006 -0.00102 -0.00240 0.00003 -0.00240 63 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 8 H 1S 0.00000 -0.00006 -0.00015 -0.00015 0.00000 67 2S 0.00006 -0.00102 -0.00240 -0.00240 0.00003 68 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 69 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 70 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 9 H 1S 0.00000 -0.00006 0.00000 -0.00015 -0.00015 72 2S 0.00006 -0.00102 0.00003 -0.00240 -0.00240 73 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 74 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 75 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 C 1S 0.00000 -0.00003 -0.00014 -0.00014 -0.00014 77 2S -0.00007 0.00136 0.00516 0.00516 0.00516 78 2PX -0.00027 0.00584 0.00425 0.00945 0.00945 79 2PY -0.00027 0.00584 0.00945 0.00425 0.00945 80 2PZ -0.00027 0.00584 0.00945 0.00945 0.00425 81 3S 0.00086 -0.01291 0.00318 0.00318 0.00318 82 3PX -0.00006 0.00068 -0.00147 0.00311 0.00311 83 3PY -0.00006 0.00068 0.00311 -0.00147 0.00311 84 3PZ -0.00006 0.00068 0.00311 0.00311 -0.00147 85 4XX 0.00000 0.00014 -0.00031 0.00026 0.00026 86 4YY 0.00000 0.00014 0.00026 -0.00031 0.00026 87 4ZZ 0.00000 0.00014 0.00026 0.00026 -0.00031 88 4XY -0.00004 0.00087 0.00028 0.00028 0.00162 89 4XZ -0.00004 0.00087 0.00028 0.00162 0.00028 90 4YZ -0.00004 0.00087 0.00162 0.00028 0.00028 91 11 H 1S 0.00000 -0.00006 0.00000 -0.00015 -0.00015 92 2S 0.00006 -0.00102 0.00003 -0.00240 -0.00240 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 12 H 1S 0.00000 -0.00006 -0.00015 0.00000 -0.00015 97 2S 0.00006 -0.00102 -0.00240 0.00003 -0.00240 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 13 H 1S 0.00000 -0.00006 -0.00015 -0.00015 0.00000 102 2S 0.00006 -0.00102 -0.00240 -0.00240 0.00003 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 14 C 1S 0.00000 -0.00003 -0.00014 -0.00014 -0.00014 107 2S -0.00007 0.00136 0.00516 0.00516 0.00516 108 2PX -0.00027 0.00584 0.00425 0.00945 0.00945 109 2PY -0.00027 0.00584 0.00945 0.00425 0.00945 110 2PZ -0.00027 0.00584 0.00945 0.00945 0.00425 111 3S 0.00086 -0.01291 0.00318 0.00318 0.00318 112 3PX -0.00006 0.00068 -0.00147 0.00311 0.00311 113 3PY -0.00006 0.00068 0.00311 -0.00147 0.00311 114 3PZ -0.00006 0.00068 0.00311 0.00311 -0.00147 115 4XX 0.00000 0.00014 -0.00031 0.00026 0.00026 116 4YY 0.00000 0.00014 0.00026 -0.00031 0.00026 117 4ZZ 0.00000 0.00014 0.00026 0.00026 -0.00031 118 4XY -0.00004 0.00087 0.00028 0.00028 0.00162 119 4XZ -0.00004 0.00087 0.00028 0.00162 0.00028 120 4YZ -0.00004 0.00087 0.00162 0.00028 0.00028 121 15 H 1S 0.00000 -0.00006 -0.00015 -0.00015 0.00000 122 2S 0.00006 -0.00102 -0.00240 -0.00240 0.00003 123 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 16 H 1S 0.00000 -0.00006 0.00000 -0.00015 -0.00015 127 2S 0.00006 -0.00102 0.00003 -0.00240 -0.00240 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 17 H 1S 0.00000 -0.00006 -0.00015 0.00000 -0.00015 132 2S 0.00006 -0.00102 -0.00240 0.00003 -0.00240 133 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3S 0.64217 7 3PX 0.00000 0.18068 8 3PY 0.00000 0.00000 0.18068 9 3PZ 0.00000 0.00000 0.00000 0.18068 10 4XX -0.00592 0.00000 0.00000 0.00000 0.00118 11 4YY -0.00592 0.00000 0.00000 0.00000 -0.00006 12 4ZZ -0.00592 0.00000 0.00000 0.00000 -0.00006 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00019 -0.00077 -0.00077 -0.00077 0.00000 17 2S -0.00333 0.00774 0.00774 0.00774 0.00008 18 2PX 0.01251 -0.00160 0.01137 0.01137 -0.00046 19 2PY 0.01251 0.01137 -0.00160 0.01137 0.00035 20 2PZ 0.01251 0.01137 0.01137 -0.00160 0.00035 21 3S -0.04568 0.00203 0.00203 0.00203 0.00042 22 3PX 0.00174 -0.00500 0.00451 0.00451 -0.00074 23 3PY 0.00174 0.00451 -0.00500 0.00451 0.00054 24 3PZ 0.00174 0.00451 0.00451 -0.00500 0.00054 25 4XX 0.00061 -0.00079 0.00053 0.00053 -0.00001 26 4YY 0.00061 0.00053 -0.00079 0.00053 0.00000 27 4ZZ 0.00061 0.00053 0.00053 -0.00079 0.00000 28 4XY 0.00088 -0.00003 -0.00003 0.00075 0.00000 29 4XZ 0.00088 -0.00003 0.00075 -0.00003 0.00000 30 4YZ 0.00088 0.00075 -0.00003 -0.00003 -0.00006 31 3 H 1S -0.00204 -0.00200 -0.00200 -0.00018 0.00003 32 2S -0.00466 -0.00623 -0.00623 -0.00014 0.00021 33 3PX 0.00000 0.00003 0.00005 0.00001 0.00000 34 3PY 0.00000 0.00005 0.00003 0.00001 0.00000 35 3PZ 0.00001 0.00001 0.00001 -0.00003 0.00000 36 4 H 1S -0.00204 -0.00018 -0.00200 -0.00200 -0.00001 37 2S -0.00466 -0.00014 -0.00623 -0.00623 -0.00022 38 3PX 0.00001 -0.00003 0.00001 0.00001 0.00000 39 3PY 0.00000 0.00001 0.00003 0.00005 0.00000 40 3PZ 0.00000 0.00001 0.00005 0.00003 0.00000 41 5 H 1S -0.00204 -0.00200 -0.00018 -0.00200 0.00003 42 2S -0.00466 -0.00623 -0.00014 -0.00623 0.00021 43 3PX 0.00000 0.00003 0.00001 0.00005 0.00000 44 3PY 0.00001 0.00001 -0.00003 0.00001 0.00000 45 3PZ 0.00000 0.00005 0.00001 0.00003 0.00000 46 6 C 1S 0.00019 -0.00077 -0.00077 -0.00077 0.00000 47 2S -0.00333 0.00774 0.00774 0.00774 0.00008 48 2PX 0.01251 -0.00160 0.01137 0.01137 -0.00046 49 2PY 0.01251 0.01137 -0.00160 0.01137 0.00035 50 2PZ 0.01251 0.01137 0.01137 -0.00160 0.00035 51 3S -0.04568 0.00203 0.00203 0.00203 0.00042 52 3PX 0.00174 -0.00500 0.00451 0.00451 -0.00074 53 3PY 0.00174 0.00451 -0.00500 0.00451 0.00054 54 3PZ 0.00174 0.00451 0.00451 -0.00500 0.00054 55 4XX 0.00061 -0.00079 0.00053 0.00053 -0.00001 56 4YY 0.00061 0.00053 -0.00079 0.00053 0.00000 57 4ZZ 0.00061 0.00053 0.00053 -0.00079 0.00000 58 4XY 0.00088 -0.00003 -0.00003 0.00075 0.00000 59 4XZ 0.00088 -0.00003 0.00075 -0.00003 0.00000 60 4YZ 0.00088 0.00075 -0.00003 -0.00003 -0.00006 61 7 H 1S -0.00204 -0.00200 -0.00018 -0.00200 0.00003 62 2S -0.00466 -0.00623 -0.00014 -0.00623 0.00021 63 3PX 0.00000 0.00003 0.00001 0.00005 0.00000 64 3PY 0.00001 0.00001 -0.00003 0.00001 0.00000 65 3PZ 0.00000 0.00005 0.00001 0.00003 0.00000 66 8 H 1S -0.00204 -0.00200 -0.00200 -0.00018 0.00003 67 2S -0.00466 -0.00623 -0.00623 -0.00014 0.00021 68 3PX 0.00000 0.00003 0.00005 0.00001 0.00000 69 3PY 0.00000 0.00005 0.00003 0.00001 0.00000 70 3PZ 0.00001 0.00001 0.00001 -0.00003 0.00000 71 9 H 1S -0.00204 -0.00018 -0.00200 -0.00200 -0.00001 72 2S -0.00466 -0.00014 -0.00623 -0.00623 -0.00022 73 3PX 0.00001 -0.00003 0.00001 0.00001 0.00000 74 3PY 0.00000 0.00001 0.00003 0.00005 0.00000 75 3PZ 0.00000 0.00001 0.00005 0.00003 0.00000 76 10 C 1S 0.00019 -0.00077 -0.00077 -0.00077 0.00000 77 2S -0.00333 0.00774 0.00774 0.00774 0.00008 78 2PX 0.01251 -0.00160 0.01137 0.01137 -0.00046 79 2PY 0.01251 0.01137 -0.00160 0.01137 0.00035 80 2PZ 0.01251 0.01137 0.01137 -0.00160 0.00035 81 3S -0.04568 0.00203 0.00203 0.00203 0.00042 82 3PX 0.00174 -0.00500 0.00451 0.00451 -0.00074 83 3PY 0.00174 0.00451 -0.00500 0.00451 0.00054 84 3PZ 0.00174 0.00451 0.00451 -0.00500 0.00054 85 4XX 0.00061 -0.00079 0.00053 0.00053 -0.00001 86 4YY 0.00061 0.00053 -0.00079 0.00053 0.00000 87 4ZZ 0.00061 0.00053 0.00053 -0.00079 0.00000 88 4XY 0.00088 -0.00003 -0.00003 0.00075 0.00000 89 4XZ 0.00088 -0.00003 0.00075 -0.00003 0.00000 90 4YZ 0.00088 0.00075 -0.00003 -0.00003 -0.00006 91 11 H 1S -0.00204 -0.00018 -0.00200 -0.00200 -0.00001 92 2S -0.00466 -0.00014 -0.00623 -0.00623 -0.00022 93 3PX 0.00001 -0.00003 0.00001 0.00001 0.00000 94 3PY 0.00000 0.00001 0.00003 0.00005 0.00000 95 3PZ 0.00000 0.00001 0.00005 0.00003 0.00000 96 12 H 1S -0.00204 -0.00200 -0.00018 -0.00200 0.00003 97 2S -0.00466 -0.00623 -0.00014 -0.00623 0.00021 98 3PX 0.00000 0.00003 0.00001 0.00005 0.00000 99 3PY 0.00001 0.00001 -0.00003 0.00001 0.00000 100 3PZ 0.00000 0.00005 0.00001 0.00003 0.00000 101 13 H 1S -0.00204 -0.00200 -0.00200 -0.00018 0.00003 102 2S -0.00466 -0.00623 -0.00623 -0.00014 0.00021 103 3PX 0.00000 0.00003 0.00005 0.00001 0.00000 104 3PY 0.00000 0.00005 0.00003 0.00001 0.00000 105 3PZ 0.00001 0.00001 0.00001 -0.00003 0.00000 106 14 C 1S 0.00019 -0.00077 -0.00077 -0.00077 0.00000 107 2S -0.00333 0.00774 0.00774 0.00774 0.00008 108 2PX 0.01251 -0.00160 0.01137 0.01137 -0.00046 109 2PY 0.01251 0.01137 -0.00160 0.01137 0.00035 110 2PZ 0.01251 0.01137 0.01137 -0.00160 0.00035 111 3S -0.04568 0.00203 0.00203 0.00203 0.00042 112 3PX 0.00174 -0.00500 0.00451 0.00451 -0.00074 113 3PY 0.00174 0.00451 -0.00500 0.00451 0.00054 114 3PZ 0.00174 0.00451 0.00451 -0.00500 0.00054 115 4XX 0.00061 -0.00079 0.00053 0.00053 -0.00001 116 4YY 0.00061 0.00053 -0.00079 0.00053 0.00000 117 4ZZ 0.00061 0.00053 0.00053 -0.00079 0.00000 118 4XY 0.00088 -0.00003 -0.00003 0.00075 0.00000 119 4XZ 0.00088 -0.00003 0.00075 -0.00003 0.00000 120 4YZ 0.00088 0.00075 -0.00003 -0.00003 -0.00006 121 15 H 1S -0.00204 -0.00200 -0.00200 -0.00018 0.00003 122 2S -0.00466 -0.00623 -0.00623 -0.00014 0.00021 123 3PX 0.00000 0.00003 0.00005 0.00001 0.00000 124 3PY 0.00000 0.00005 0.00003 0.00001 0.00000 125 3PZ 0.00001 0.00001 0.00001 -0.00003 0.00000 126 16 H 1S -0.00204 -0.00018 -0.00200 -0.00200 -0.00001 127 2S -0.00466 -0.00014 -0.00623 -0.00623 -0.00022 128 3PX 0.00001 -0.00003 0.00001 0.00001 0.00000 129 3PY 0.00000 0.00001 0.00003 0.00005 0.00000 130 3PZ 0.00000 0.00001 0.00005 0.00003 0.00000 131 17 H 1S -0.00204 -0.00200 -0.00018 -0.00200 0.00003 132 2S -0.00466 -0.00623 -0.00014 -0.00623 0.00021 133 3PX 0.00000 0.00003 0.00001 0.00005 0.00000 134 3PY 0.00001 0.00001 -0.00003 0.00001 0.00000 135 3PZ 0.00000 0.00005 0.00001 0.00003 0.00000 11 12 13 14 15 11 4YY 0.00118 12 4ZZ -0.00006 0.00118 13 4XY 0.00000 0.00000 0.00136 14 4XZ 0.00000 0.00000 0.00000 0.00136 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00136 16 2 C 1S 0.00000 0.00000 -0.00005 -0.00005 -0.00005 17 2S 0.00008 0.00008 0.00074 0.00074 0.00074 18 2PX 0.00035 0.00035 -0.00001 -0.00001 0.00117 19 2PY -0.00046 0.00035 -0.00001 0.00117 -0.00001 20 2PZ 0.00035 -0.00046 0.00117 -0.00001 -0.00001 21 3S 0.00042 0.00042 0.00041 0.00041 0.00041 22 3PX 0.00054 0.00054 0.00001 0.00001 0.00027 23 3PY -0.00074 0.00054 0.00001 0.00027 0.00001 24 3PZ 0.00054 -0.00074 0.00027 0.00001 0.00001 25 4XX 0.00000 0.00000 0.00000 0.00000 -0.00004 26 4YY -0.00001 0.00000 0.00000 -0.00004 0.00000 27 4ZZ 0.00000 -0.00001 -0.00004 0.00000 0.00000 28 4XY 0.00000 -0.00006 0.00004 0.00000 0.00000 29 4XZ -0.00006 0.00000 0.00000 0.00004 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00004 31 3 H 1S 0.00003 -0.00001 0.00009 0.00000 0.00000 32 2S 0.00021 -0.00022 0.00022 -0.00003 -0.00003 33 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 4 H 1S 0.00003 0.00003 0.00000 0.00000 0.00009 37 2S 0.00021 0.00021 -0.00003 -0.00003 0.00022 38 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5 H 1S -0.00001 0.00003 0.00000 0.00009 0.00000 42 2S -0.00022 0.00021 -0.00003 0.00022 -0.00003 43 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 C 1S 0.00000 0.00000 -0.00005 -0.00005 -0.00005 47 2S 0.00008 0.00008 0.00074 0.00074 0.00074 48 2PX 0.00035 0.00035 -0.00001 -0.00001 0.00117 49 2PY -0.00046 0.00035 -0.00001 0.00117 -0.00001 50 2PZ 0.00035 -0.00046 0.00117 -0.00001 -0.00001 51 3S 0.00042 0.00042 0.00041 0.00041 0.00041 52 3PX 0.00054 0.00054 0.00001 0.00001 0.00027 53 3PY -0.00074 0.00054 0.00001 0.00027 0.00001 54 3PZ 0.00054 -0.00074 0.00027 0.00001 0.00001 55 4XX 0.00000 0.00000 0.00000 0.00000 -0.00004 56 4YY -0.00001 0.00000 0.00000 -0.00004 0.00000 57 4ZZ 0.00000 -0.00001 -0.00004 0.00000 0.00000 58 4XY 0.00000 -0.00006 0.00004 0.00000 0.00000 59 4XZ -0.00006 0.00000 0.00000 0.00004 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00004 61 7 H 1S -0.00001 0.00003 0.00000 0.00009 0.00000 62 2S -0.00022 0.00021 -0.00003 0.00022 -0.00003 63 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 8 H 1S 0.00003 -0.00001 0.00009 0.00000 0.00000 67 2S 0.00021 -0.00022 0.00022 -0.00003 -0.00003 68 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 69 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 70 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 9 H 1S 0.00003 0.00003 0.00000 0.00000 0.00009 72 2S 0.00021 0.00021 -0.00003 -0.00003 0.00022 73 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 74 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 75 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 C 1S 0.00000 0.00000 -0.00005 -0.00005 -0.00005 77 2S 0.00008 0.00008 0.00074 0.00074 0.00074 78 2PX 0.00035 0.00035 -0.00001 -0.00001 0.00117 79 2PY -0.00046 0.00035 -0.00001 0.00117 -0.00001 80 2PZ 0.00035 -0.00046 0.00117 -0.00001 -0.00001 81 3S 0.00042 0.00042 0.00041 0.00041 0.00041 82 3PX 0.00054 0.00054 0.00001 0.00001 0.00027 83 3PY -0.00074 0.00054 0.00001 0.00027 0.00001 84 3PZ 0.00054 -0.00074 0.00027 0.00001 0.00001 85 4XX 0.00000 0.00000 0.00000 0.00000 -0.00004 86 4YY -0.00001 0.00000 0.00000 -0.00004 0.00000 87 4ZZ 0.00000 -0.00001 -0.00004 0.00000 0.00000 88 4XY 0.00000 -0.00006 0.00004 0.00000 0.00000 89 4XZ -0.00006 0.00000 0.00000 0.00004 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00004 91 11 H 1S 0.00003 0.00003 0.00000 0.00000 0.00009 92 2S 0.00021 0.00021 -0.00003 -0.00003 0.00022 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 12 H 1S -0.00001 0.00003 0.00000 0.00009 0.00000 97 2S -0.00022 0.00021 -0.00003 0.00022 -0.00003 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 13 H 1S 0.00003 -0.00001 0.00009 0.00000 0.00000 102 2S 0.00021 -0.00022 0.00022 -0.00003 -0.00003 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 14 C 1S 0.00000 0.00000 -0.00005 -0.00005 -0.00005 107 2S 0.00008 0.00008 0.00074 0.00074 0.00074 108 2PX 0.00035 0.00035 -0.00001 -0.00001 0.00117 109 2PY -0.00046 0.00035 -0.00001 0.00117 -0.00001 110 2PZ 0.00035 -0.00046 0.00117 -0.00001 -0.00001 111 3S 0.00042 0.00042 0.00041 0.00041 0.00041 112 3PX 0.00054 0.00054 0.00001 0.00001 0.00027 113 3PY -0.00074 0.00054 0.00001 0.00027 0.00001 114 3PZ 0.00054 -0.00074 0.00027 0.00001 0.00001 115 4XX 0.00000 0.00000 0.00000 0.00000 -0.00004 116 4YY -0.00001 0.00000 0.00000 -0.00004 0.00000 117 4ZZ 0.00000 -0.00001 -0.00004 0.00000 0.00000 118 4XY 0.00000 -0.00006 0.00004 0.00000 0.00000 119 4XZ -0.00006 0.00000 0.00000 0.00004 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00004 121 15 H 1S 0.00003 -0.00001 0.00009 0.00000 0.00000 122 2S 0.00021 -0.00022 0.00022 -0.00003 -0.00003 123 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 16 H 1S 0.00003 0.00003 0.00000 0.00000 0.00009 127 2S 0.00021 0.00021 -0.00003 -0.00003 0.00022 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 17 H 1S -0.00001 0.00003 0.00000 0.00009 0.00000 132 2S -0.00022 0.00021 -0.00003 0.00022 -0.00003 133 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 2 C 1S 2.05256 17 2S -0.01294 0.31573 18 2PX 0.00000 0.00000 0.39266 19 2PY 0.00000 0.00000 0.00000 0.39266 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.39266 21 3S -0.03273 0.23338 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.09239 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.09239 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.09239 25 4XX -0.00111 -0.00565 0.00000 0.00000 0.00000 26 4YY -0.00111 -0.00565 0.00000 0.00000 0.00000 27 4ZZ -0.00111 -0.00565 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 H 1S -0.00191 0.03121 0.03193 0.03193 0.03660 32 2S -0.00100 0.01456 0.01674 0.01674 0.01945 33 3PX -0.00008 0.00097 -0.00002 0.00107 0.00082 34 3PY -0.00008 0.00097 0.00107 -0.00002 0.00082 35 3PZ -0.00010 0.00113 0.00056 0.00056 -0.00005 36 4 H 1S -0.00191 0.03121 0.03660 0.03193 0.03193 37 2S -0.00100 0.01456 0.01945 0.01674 0.01674 38 3PX -0.00010 0.00113 -0.00005 0.00056 0.00056 39 3PY -0.00008 0.00097 0.00082 -0.00002 0.00107 40 3PZ -0.00008 0.00097 0.00082 0.00107 -0.00002 41 5 H 1S -0.00191 0.03121 0.03193 0.03660 0.03193 42 2S -0.00100 0.01456 0.01674 0.01945 0.01674 43 3PX -0.00008 0.00097 -0.00002 0.00082 0.00107 44 3PY -0.00010 0.00113 0.00056 -0.00005 0.00056 45 3PZ -0.00008 0.00097 0.00107 0.00082 -0.00002 46 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00005 -0.00011 -0.00011 0.00000 48 2PX 0.00000 -0.00011 -0.00012 -0.00036 0.00000 49 2PY 0.00000 -0.00011 -0.00036 -0.00012 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 51 3S 0.00006 -0.00088 -0.00178 -0.00178 0.00000 52 3PX 0.00009 -0.00101 -0.00024 -0.00261 0.00000 53 3PY 0.00009 -0.00101 -0.00261 -0.00024 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00022 55 4XX 0.00000 0.00000 0.00001 0.00002 0.00000 56 4YY 0.00000 0.00000 0.00002 0.00001 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00001 0.00004 0.00004 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 7 H 1S 0.00000 0.00000 -0.00002 0.00000 0.00000 62 2S 0.00000 -0.00014 -0.00008 -0.00017 0.00006 63 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 67 2S 0.00000 0.00009 0.00020 0.00020 0.00000 68 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 69 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 70 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 9 H 1S 0.00000 0.00000 0.00000 -0.00002 0.00000 72 2S 0.00000 -0.00014 -0.00017 -0.00008 0.00006 73 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 74 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 75 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00005 -0.00011 0.00000 -0.00011 78 2PX 0.00000 -0.00011 -0.00012 0.00000 -0.00036 79 2PY 0.00000 0.00000 0.00000 -0.00001 0.00000 80 2PZ 0.00000 -0.00011 -0.00036 0.00000 -0.00012 81 3S 0.00006 -0.00088 -0.00178 0.00000 -0.00178 82 3PX 0.00009 -0.00101 -0.00024 0.00000 -0.00261 83 3PY 0.00000 0.00000 0.00000 0.00022 0.00000 84 3PZ 0.00009 -0.00101 -0.00261 0.00000 -0.00024 85 4XX 0.00000 0.00000 0.00001 0.00000 0.00002 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00002 0.00000 0.00001 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00001 0.00004 0.00000 0.00004 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 11 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00002 92 2S 0.00000 -0.00014 -0.00017 0.00006 -0.00008 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S 0.00000 0.00009 0.00020 0.00000 0.00020 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 13 H 1S 0.00000 0.00000 -0.00002 0.00000 0.00000 102 2S 0.00000 -0.00014 -0.00008 0.00006 -0.00017 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 -0.00005 0.00000 -0.00011 -0.00011 108 2PX 0.00000 0.00000 -0.00001 0.00000 0.00000 109 2PY 0.00000 -0.00011 0.00000 -0.00012 -0.00036 110 2PZ 0.00000 -0.00011 0.00000 -0.00036 -0.00012 111 3S 0.00006 -0.00088 0.00000 -0.00178 -0.00178 112 3PX 0.00000 0.00000 0.00022 0.00000 0.00000 113 3PY 0.00009 -0.00101 0.00000 -0.00024 -0.00261 114 3PZ 0.00009 -0.00101 0.00000 -0.00261 -0.00024 115 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 116 4YY 0.00000 0.00000 0.00000 0.00001 0.00002 117 4ZZ 0.00000 0.00000 0.00000 0.00002 0.00001 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 0.00001 0.00000 0.00004 0.00004 121 15 H 1S 0.00000 0.00000 0.00000 -0.00002 0.00000 122 2S 0.00000 -0.00014 0.00006 -0.00008 -0.00017 123 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00009 0.00000 0.00020 0.00020 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 17 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00002 132 2S 0.00000 -0.00014 0.00006 -0.00017 -0.00008 133 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3S 0.29849 22 3PX 0.00000 0.07120 23 3PY 0.00000 0.00000 0.07120 24 3PZ 0.00000 0.00000 0.00000 0.07120 25 4XX -0.00426 0.00000 0.00000 0.00000 0.00056 26 4YY -0.00426 0.00000 0.00000 0.00000 0.00007 27 4ZZ -0.00426 0.00000 0.00000 0.00000 0.00007 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 H 1S 0.04381 0.01812 0.01812 0.02592 -0.00084 32 2S 0.02314 0.01517 0.01517 0.02132 -0.00048 33 3PX 0.00052 0.00007 0.00024 0.00019 0.00000 34 3PY 0.00052 0.00024 0.00007 0.00019 -0.00004 35 3PZ 0.00069 0.00009 0.00009 0.00004 -0.00003 36 4 H 1S 0.04381 0.02592 0.01812 0.01812 -0.00027 37 2S 0.02314 0.02132 0.01517 0.01517 -0.00003 38 3PX 0.00069 0.00004 0.00009 0.00009 0.00000 39 3PY 0.00052 0.00019 0.00007 0.00024 -0.00002 40 3PZ 0.00052 0.00019 0.00024 0.00007 -0.00002 41 5 H 1S 0.04381 0.01812 0.02592 0.01812 -0.00084 42 2S 0.02314 0.01517 0.02132 0.01517 -0.00048 43 3PX 0.00052 0.00007 0.00019 0.00024 0.00000 44 3PY 0.00069 0.00009 0.00004 0.00009 -0.00003 45 3PZ 0.00052 0.00024 0.00019 0.00007 -0.00004 46 6 C 1S 0.00006 0.00009 0.00009 0.00000 0.00000 47 2S -0.00088 -0.00101 -0.00101 0.00000 0.00000 48 2PX -0.00178 -0.00024 -0.00261 0.00000 0.00001 49 2PY -0.00178 -0.00261 -0.00024 0.00000 0.00002 50 2PZ 0.00000 0.00000 0.00000 0.00022 0.00000 51 3S -0.00226 -0.00318 -0.00318 0.00000 0.00000 52 3PX -0.00318 0.00022 -0.00439 0.00000 0.00008 53 3PY -0.00318 -0.00439 0.00022 0.00000 0.00007 54 3PZ 0.00000 0.00000 0.00000 0.00130 0.00000 55 4XX 0.00000 0.00008 0.00007 0.00000 0.00000 56 4YY 0.00000 0.00007 0.00008 0.00000 0.00000 57 4ZZ 0.00002 -0.00007 -0.00007 0.00000 0.00000 58 4XY 0.00005 0.00005 0.00005 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 7 H 1S -0.00038 -0.00063 0.00009 0.00000 0.00000 62 2S -0.00126 -0.00053 -0.00009 0.00021 -0.00003 63 3PX -0.00002 -0.00001 -0.00001 0.00000 0.00000 64 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 66 8 H 1S 0.00009 0.00008 0.00008 0.00002 0.00000 67 2S 0.00112 0.00097 0.00097 0.00003 0.00000 68 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 69 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 70 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 9 H 1S -0.00038 0.00009 -0.00063 0.00000 0.00000 72 2S -0.00126 -0.00009 -0.00053 0.00021 0.00000 73 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 74 3PY -0.00002 -0.00001 -0.00001 0.00000 0.00000 75 3PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 76 10 C 1S 0.00006 0.00009 0.00000 0.00009 0.00000 77 2S -0.00088 -0.00101 0.00000 -0.00101 0.00000 78 2PX -0.00178 -0.00024 0.00000 -0.00261 0.00001 79 2PY 0.00000 0.00000 0.00022 0.00000 0.00000 80 2PZ -0.00178 -0.00261 0.00000 -0.00024 0.00002 81 3S -0.00226 -0.00318 0.00000 -0.00318 0.00000 82 3PX -0.00318 0.00022 0.00000 -0.00439 0.00008 83 3PY 0.00000 0.00000 0.00130 0.00000 0.00000 84 3PZ -0.00318 -0.00439 0.00000 0.00022 0.00007 85 4XX 0.00000 0.00008 0.00000 0.00007 0.00000 86 4YY 0.00002 -0.00007 0.00000 -0.00007 0.00000 87 4ZZ 0.00000 0.00007 0.00000 0.00008 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00005 0.00005 0.00000 0.00005 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 11 H 1S -0.00038 0.00009 0.00000 -0.00063 0.00000 92 2S -0.00126 -0.00009 0.00021 -0.00053 0.00000 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.00000 0.00000 0.00000 -0.00001 0.00000 95 3PZ -0.00002 -0.00001 0.00000 -0.00001 0.00000 96 12 H 1S 0.00009 0.00008 0.00002 0.00008 0.00000 97 2S 0.00112 0.00097 0.00003 0.00097 0.00000 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 13 H 1S -0.00038 -0.00063 0.00000 0.00009 0.00000 102 2S -0.00126 -0.00053 0.00021 -0.00009 -0.00003 103 3PX -0.00002 -0.00001 0.00000 -0.00001 0.00000 104 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 14 C 1S 0.00006 0.00000 0.00009 0.00009 0.00000 107 2S -0.00088 0.00000 -0.00101 -0.00101 0.00000 108 2PX 0.00000 0.00022 0.00000 0.00000 0.00000 109 2PY -0.00178 0.00000 -0.00024 -0.00261 0.00000 110 2PZ -0.00178 0.00000 -0.00261 -0.00024 0.00000 111 3S -0.00226 0.00000 -0.00318 -0.00318 0.00002 112 3PX 0.00000 0.00130 0.00000 0.00000 0.00000 113 3PY -0.00318 0.00000 0.00022 -0.00439 -0.00007 114 3PZ -0.00318 0.00000 -0.00439 0.00022 -0.00007 115 4XX 0.00002 0.00000 -0.00007 -0.00007 0.00000 116 4YY 0.00000 0.00000 0.00008 0.00007 0.00000 117 4ZZ 0.00000 0.00000 0.00007 0.00008 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 0.00005 0.00000 0.00005 0.00005 0.00000 121 15 H 1S -0.00038 0.00000 -0.00063 0.00009 0.00000 122 2S -0.00126 0.00021 -0.00053 -0.00009 0.00002 123 3PX 0.00000 0.00000 -0.00001 0.00000 0.00000 124 3PY -0.00002 0.00000 -0.00001 -0.00001 0.00000 125 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 16 H 1S 0.00009 0.00002 0.00008 0.00008 0.00000 127 2S 0.00112 0.00003 0.00097 0.00097 0.00000 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 17 H 1S -0.00038 0.00000 0.00009 -0.00063 0.00000 132 2S -0.00126 0.00021 -0.00009 -0.00053 0.00002 133 3PX 0.00000 0.00000 0.00000 -0.00001 0.00000 134 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 3PZ -0.00002 0.00000 -0.00001 -0.00001 0.00000 26 27 28 29 30 26 4YY 0.00056 27 4ZZ 0.00007 0.00056 28 4XY 0.00000 0.00000 0.00150 29 4XZ 0.00000 0.00000 0.00000 0.00150 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00150 31 3 H 1S -0.00084 -0.00027 0.00142 0.00165 0.00165 32 2S -0.00048 -0.00003 0.00027 0.00030 0.00030 33 3PX -0.00004 -0.00002 0.00001 0.00001 -0.00002 34 3PY 0.00000 -0.00002 0.00001 -0.00002 0.00001 35 3PZ -0.00003 0.00000 -0.00004 0.00001 0.00001 36 4 H 1S -0.00084 -0.00084 0.00165 0.00165 0.00142 37 2S -0.00048 -0.00048 0.00030 0.00030 0.00027 38 3PX -0.00003 -0.00003 0.00001 0.00001 -0.00004 39 3PY 0.00000 -0.00004 0.00001 -0.00002 0.00001 40 3PZ -0.00004 0.00000 -0.00002 0.00001 0.00001 41 5 H 1S -0.00027 -0.00084 0.00165 0.00142 0.00165 42 2S -0.00003 -0.00048 0.00030 0.00027 0.00030 43 3PX -0.00002 -0.00004 0.00001 0.00001 -0.00002 44 3PY 0.00000 -0.00003 0.00001 -0.00004 0.00001 45 3PZ -0.00002 0.00000 -0.00002 0.00001 0.00001 46 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00001 0.00000 0.00000 48 2PX 0.00002 0.00000 0.00004 0.00000 0.00000 49 2PY 0.00001 0.00000 0.00004 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00000 0.00002 0.00005 0.00000 0.00000 52 3PX 0.00007 -0.00007 0.00005 0.00000 0.00000 53 3PY 0.00008 -0.00007 0.00005 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 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00002 -0.00002 0.00001 0.00000 63 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 67 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 68 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 69 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 70 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S -0.00003 0.00002 -0.00002 0.00000 0.00001 73 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 74 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 75 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00001 0.00000 78 2PX 0.00000 0.00002 0.00000 0.00004 0.00000 79 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00001 0.00000 0.00004 0.00000 81 3S 0.00002 0.00000 0.00000 0.00005 0.00000 82 3PX -0.00007 0.00007 0.00000 0.00005 0.00000 83 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PZ -0.00007 0.00008 0.00000 0.00005 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00002 -0.00003 0.00000 -0.00002 0.00001 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00002 0.00000 0.00001 -0.00002 0.00000 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00000 0.00000 0.00000 0.00001 108 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PY 0.00001 0.00002 0.00000 0.00000 0.00004 110 2PZ 0.00002 0.00001 0.00000 0.00000 0.00004 111 3S 0.00000 0.00000 0.00000 0.00000 0.00005 112 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PY 0.00008 0.00007 0.00000 0.00000 0.00005 114 3PZ 0.00007 0.00008 0.00000 0.00000 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 121 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S -0.00003 0.00000 0.00001 0.00000 -0.00002 123 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 -0.00003 0.00000 0.00001 -0.00002 133 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 3 H 1S 0.21393 32 2S 0.09195 0.10132 33 3PX 0.00000 0.00000 0.00026 34 3PY 0.00000 0.00000 0.00000 0.00026 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.00021 36 4 H 1S -0.00040 -0.00527 0.00004 0.00000 0.00004 37 2S -0.00527 -0.01262 0.00009 0.00000 0.00008 38 3PX 0.00004 0.00008 0.00000 0.00000 0.00000 39 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 3PZ 0.00004 0.00009 0.00000 0.00000 0.00000 41 5 H 1S -0.00040 -0.00527 0.00000 0.00004 0.00004 42 2S -0.00527 -0.01262 0.00000 0.00009 0.00008 43 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 3PY 0.00004 0.00008 0.00000 0.00000 0.00000 45 3PZ 0.00004 0.00009 0.00000 0.00000 0.00000 46 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00009 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00020 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00020 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00009 0.00112 0.00000 0.00000 0.00000 52 3PX 0.00008 0.00097 0.00000 0.00000 0.00000 53 3PY 0.00008 0.00097 0.00000 0.00000 0.00000 54 3PZ 0.00002 0.00003 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 -0.00001 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 7 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 0.00000 0.00000 63 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 67 2S 0.00000 -0.00018 0.00000 0.00000 0.00000 68 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 69 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 70 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 9 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 72 2S 0.00000 0.00000 0.00000 0.00000 0.00000 73 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 74 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 75 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00014 0.00000 0.00000 0.00000 78 2PX -0.00002 -0.00008 0.00000 0.00000 0.00000 79 2PY 0.00000 0.00006 0.00000 0.00000 0.00000 80 2PZ 0.00000 -0.00017 0.00000 0.00000 0.00000 81 3S -0.00038 -0.00126 -0.00002 0.00000 0.00000 82 3PX -0.00063 -0.00053 -0.00001 -0.00001 0.00000 83 3PY 0.00000 0.00021 0.00000 0.00000 0.00000 84 3PZ 0.00009 -0.00009 -0.00001 0.00000 0.00000 85 4XX 0.00000 -0.00003 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00002 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 89 4XZ 0.00000 -0.00002 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 11 H 1S 0.00000 0.00031 0.00000 0.00000 0.00000 92 2S 0.00031 0.00251 0.00001 0.00000 0.00001 93 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 94 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PZ 0.00000 0.00001 0.00000 0.00000 0.00000 96 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S 0.00001 0.00000 0.00000 0.00000 0.00000 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 13 H 1S 0.00000 -0.00003 0.00000 0.00000 0.00000 102 2S -0.00003 -0.00032 0.00000 0.00000 0.00000 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 -0.00014 0.00000 0.00000 0.00000 108 2PX 0.00000 0.00006 0.00000 0.00000 0.00000 109 2PY -0.00002 -0.00008 0.00000 0.00000 0.00000 110 2PZ 0.00000 -0.00017 0.00000 0.00000 0.00000 111 3S -0.00038 -0.00126 0.00000 -0.00002 0.00000 112 3PX 0.00000 0.00021 0.00000 0.00000 0.00000 113 3PY -0.00063 -0.00053 -0.00001 -0.00001 0.00000 114 3PZ 0.00009 -0.00009 0.00000 -0.00001 0.00000 115 4XX 0.00000 0.00002 0.00000 0.00000 0.00000 116 4YY 0.00000 -0.00003 0.00000 0.00000 0.00000 117 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 -0.00002 0.00000 0.00000 0.00000 121 15 H 1S 0.00000 -0.00003 0.00000 0.00000 0.00000 122 2S -0.00003 -0.00032 0.00000 0.00000 0.00000 123 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00001 0.00000 0.00000 0.00000 0.00000 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 17 H 1S 0.00000 0.00031 0.00000 0.00000 0.00000 132 2S 0.00031 0.00251 0.00000 0.00001 0.00001 133 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 135 3PZ 0.00000 0.00001 0.00000 0.00000 0.00000 36 37 38 39 40 36 4 H 1S 0.21393 37 2S 0.09195 0.10132 38 3PX 0.00000 0.00000 0.00021 39 3PY 0.00000 0.00000 0.00000 0.00026 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00026 41 5 H 1S -0.00040 -0.00527 0.00004 0.00004 0.00000 42 2S -0.00527 -0.01262 0.00008 0.00009 0.00000 43 3PX 0.00004 0.00009 0.00000 0.00000 0.00000 44 3PY 0.00004 0.00008 0.00000 0.00000 0.00000 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00014 0.00000 0.00000 0.00000 48 2PX 0.00000 -0.00017 0.00000 0.00000 0.00000 49 2PY -0.00002 -0.00008 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00006 0.00000 0.00000 0.00000 51 3S -0.00038 -0.00126 0.00000 -0.00002 0.00000 52 3PX 0.00009 -0.00009 0.00000 -0.00001 0.00000 53 3PY -0.00063 -0.00053 0.00000 -0.00001 -0.00001 54 3PZ 0.00000 0.00021 0.00000 0.00000 0.00000 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 -0.00003 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00002 0.00000 0.00000 0.00000 58 4XY 0.00000 -0.00002 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00001 0.00000 0.00000 0.00000 61 7 H 1S 0.00000 0.00031 0.00000 0.00000 0.00000 62 2S 0.00031 0.00251 0.00001 0.00001 0.00000 63 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 64 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 67 2S 0.00001 0.00000 0.00000 0.00000 0.00000 68 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 69 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 70 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 9 H 1S 0.00000 -0.00003 0.00000 0.00000 0.00000 72 2S -0.00003 -0.00032 0.00000 0.00000 0.00000 73 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 74 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 75 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00014 0.00000 0.00000 0.00000 78 2PX 0.00000 -0.00017 0.00000 0.00000 0.00000 79 2PY 0.00000 0.00006 0.00000 0.00000 0.00000 80 2PZ -0.00002 -0.00008 0.00000 0.00000 0.00000 81 3S -0.00038 -0.00126 0.00000 0.00000 -0.00002 82 3PX 0.00009 -0.00009 0.00000 0.00000 -0.00001 83 3PY 0.00000 0.00021 0.00000 0.00000 0.00000 84 3PZ -0.00063 -0.00053 0.00000 -0.00001 -0.00001 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00002 0.00000 0.00000 0.00000 87 4ZZ 0.00000 -0.00003 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 -0.00002 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00001 0.00000 0.00000 0.00000 91 11 H 1S 0.00000 -0.00003 0.00000 0.00000 0.00000 92 2S -0.00003 -0.00032 0.00000 0.00000 0.00000 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S 0.00001 0.00000 0.00000 0.00000 0.00000 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 13 H 1S 0.00000 0.00031 0.00000 0.00000 0.00000 102 2S 0.00031 0.00251 0.00001 0.00000 0.00001 103 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00001 0.00000 0.00000 0.00000 106 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00009 0.00000 0.00000 0.00000 108 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PY 0.00000 0.00020 0.00000 0.00000 0.00000 110 2PZ 0.00000 0.00020 0.00000 0.00000 0.00000 111 3S 0.00009 0.00112 0.00000 0.00000 0.00000 112 3PX 0.00002 0.00003 0.00000 0.00000 0.00000 113 3PY 0.00008 0.00097 0.00000 0.00000 0.00000 114 3PZ 0.00008 0.00097 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 -0.00001 0.00000 0.00000 0.00000 121 15 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 0.00000 0.00000 123 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 -0.00018 0.00000 0.00000 0.00000 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 17 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 132 2S 0.00000 0.00000 0.00000 0.00000 0.00000 133 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 5 H 1S 0.21393 42 2S 0.09195 0.10132 43 3PX 0.00000 0.00000 0.00026 44 3PY 0.00000 0.00000 0.00000 0.00021 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00026 46 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00014 0.00000 0.00000 0.00000 48 2PX -0.00002 -0.00008 0.00000 0.00000 0.00000 49 2PY 0.00000 -0.00017 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00006 0.00000 0.00000 0.00000 51 3S -0.00038 -0.00126 -0.00002 0.00000 0.00000 52 3PX -0.00063 -0.00053 -0.00001 0.00000 -0.00001 53 3PY 0.00009 -0.00009 -0.00001 0.00000 0.00000 54 3PZ 0.00000 0.00021 0.00000 0.00000 0.00000 55 4XX 0.00000 -0.00003 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00002 0.00000 0.00000 0.00000 58 4XY 0.00000 -0.00002 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00001 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 7 H 1S 0.00000 -0.00003 0.00000 0.00000 0.00000 62 2S -0.00003 -0.00032 0.00000 0.00000 0.00000 63 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 67 2S 0.00001 0.00000 0.00000 0.00000 0.00000 68 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 69 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 70 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 9 H 1S 0.00000 0.00031 0.00000 0.00000 0.00000 72 2S 0.00031 0.00251 0.00001 0.00001 0.00000 73 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 74 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 75 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00009 0.00000 0.00000 0.00000 78 2PX 0.00000 0.00020 0.00000 0.00000 0.00000 79 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00020 0.00000 0.00000 0.00000 81 3S 0.00009 0.00112 0.00000 0.00000 0.00000 82 3PX 0.00008 0.00097 0.00000 0.00000 0.00000 83 3PY 0.00002 0.00003 0.00000 0.00000 0.00000 84 3PZ 0.00008 0.00097 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 -0.00001 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 11 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S 0.00000 -0.00018 0.00000 0.00000 0.00000 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 13 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 0.00000 0.00000 0.00000 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 -0.00014 0.00000 0.00000 0.00000 108 2PX 0.00000 0.00006 0.00000 0.00000 0.00000 109 2PY 0.00000 -0.00017 0.00000 0.00000 0.00000 110 2PZ -0.00002 -0.00008 0.00000 0.00000 0.00000 111 3S -0.00038 -0.00126 0.00000 0.00000 -0.00002 112 3PX 0.00000 0.00021 0.00000 0.00000 0.00000 113 3PY 0.00009 -0.00009 0.00000 0.00000 -0.00001 114 3PZ -0.00063 -0.00053 -0.00001 0.00000 -0.00001 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 -0.00003 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00001 0.00000 0.00000 0.00000 120 4YZ 0.00000 -0.00002 0.00000 0.00000 0.00000 121 15 H 1S 0.00000 0.00031 0.00000 0.00000 0.00000 122 2S 0.00031 0.00251 0.00000 0.00001 0.00001 123 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 125 3PZ 0.00000 0.00001 0.00000 0.00000 0.00000 126 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00001 0.00000 0.00000 0.00000 0.00000 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 17 H 1S 0.00000 -0.00003 0.00000 0.00000 0.00000 132 2S -0.00003 -0.00032 0.00000 0.00000 0.00000 133 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 6 C 1S 2.05256 47 2S -0.01294 0.31573 48 2PX 0.00000 0.00000 0.39266 49 2PY 0.00000 0.00000 0.00000 0.39266 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.39266 51 3S -0.03273 0.23338 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.09239 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.09239 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.09239 55 4XX -0.00111 -0.00565 0.00000 0.00000 0.00000 56 4YY -0.00111 -0.00565 0.00000 0.00000 0.00000 57 4ZZ -0.00111 -0.00565 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 7 H 1S -0.00191 0.03121 0.03193 0.03660 0.03193 62 2S -0.00100 0.01456 0.01674 0.01945 0.01674 63 3PX -0.00008 0.00097 -0.00002 0.00082 0.00107 64 3PY -0.00010 0.00113 0.00056 -0.00005 0.00056 65 3PZ -0.00008 0.00097 0.00107 0.00082 -0.00002 66 8 H 1S -0.00191 0.03121 0.03193 0.03193 0.03660 67 2S -0.00100 0.01456 0.01674 0.01674 0.01945 68 3PX -0.00008 0.00097 -0.00002 0.00107 0.00082 69 3PY -0.00008 0.00097 0.00107 -0.00002 0.00082 70 3PZ -0.00010 0.00113 0.00056 0.00056 -0.00005 71 9 H 1S -0.00191 0.03121 0.03660 0.03193 0.03193 72 2S -0.00100 0.01456 0.01945 0.01674 0.01674 73 3PX -0.00010 0.00113 -0.00005 0.00056 0.00056 74 3PY -0.00008 0.00097 0.00082 -0.00002 0.00107 75 3PZ -0.00008 0.00097 0.00082 0.00107 -0.00002 76 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00005 0.00000 -0.00011 -0.00011 78 2PX 0.00000 0.00000 -0.00001 0.00000 0.00000 79 2PY 0.00000 -0.00011 0.00000 -0.00012 -0.00036 80 2PZ 0.00000 -0.00011 0.00000 -0.00036 -0.00012 81 3S 0.00006 -0.00088 0.00000 -0.00178 -0.00178 82 3PX 0.00000 0.00000 0.00022 0.00000 0.00000 83 3PY 0.00009 -0.00101 0.00000 -0.00024 -0.00261 84 3PZ 0.00009 -0.00101 0.00000 -0.00261 -0.00024 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00001 0.00002 87 4ZZ 0.00000 0.00000 0.00000 0.00002 0.00001 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 0.00001 0.00000 0.00004 0.00004 91 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00009 0.00000 0.00020 0.00020 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 12 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00002 97 2S 0.00000 -0.00014 0.00006 -0.00017 -0.00008 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 13 H 1S 0.00000 0.00000 0.00000 -0.00002 0.00000 102 2S 0.00000 -0.00014 0.00006 -0.00008 -0.00017 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 -0.00005 -0.00011 0.00000 -0.00011 108 2PX 0.00000 -0.00011 -0.00012 0.00000 -0.00036 109 2PY 0.00000 0.00000 0.00000 -0.00001 0.00000 110 2PZ 0.00000 -0.00011 -0.00036 0.00000 -0.00012 111 3S 0.00006 -0.00088 -0.00178 0.00000 -0.00178 112 3PX 0.00009 -0.00101 -0.00024 0.00000 -0.00261 113 3PY 0.00000 0.00000 0.00000 0.00022 0.00000 114 3PZ 0.00009 -0.00101 -0.00261 0.00000 -0.00024 115 4XX 0.00000 0.00000 0.00001 0.00000 0.00002 116 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 117 4ZZ 0.00000 0.00000 0.00002 0.00000 0.00001 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00001 0.00004 0.00000 0.00004 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 15 H 1S 0.00000 0.00000 -0.00002 0.00000 0.00000 122 2S 0.00000 -0.00014 -0.00008 0.00006 -0.00017 123 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 16 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00002 127 2S 0.00000 -0.00014 -0.00017 0.00006 -0.00008 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00009 0.00020 0.00000 0.00020 133 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 3S 0.29849 52 3PX 0.00000 0.07120 53 3PY 0.00000 0.00000 0.07120 54 3PZ 0.00000 0.00000 0.00000 0.07120 55 4XX -0.00426 0.00000 0.00000 0.00000 0.00056 56 4YY -0.00426 0.00000 0.00000 0.00000 0.00007 57 4ZZ -0.00426 0.00000 0.00000 0.00000 0.00007 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 7 H 1S 0.04381 0.01812 0.02592 0.01812 -0.00084 62 2S 0.02314 0.01517 0.02132 0.01517 -0.00048 63 3PX 0.00052 0.00007 0.00019 0.00024 0.00000 64 3PY 0.00069 0.00009 0.00004 0.00009 -0.00003 65 3PZ 0.00052 0.00024 0.00019 0.00007 -0.00004 66 8 H 1S 0.04381 0.01812 0.01812 0.02592 -0.00084 67 2S 0.02314 0.01517 0.01517 0.02132 -0.00048 68 3PX 0.00052 0.00007 0.00024 0.00019 0.00000 69 3PY 0.00052 0.00024 0.00007 0.00019 -0.00004 70 3PZ 0.00069 0.00009 0.00009 0.00004 -0.00003 71 9 H 1S 0.04381 0.02592 0.01812 0.01812 -0.00027 72 2S 0.02314 0.02132 0.01517 0.01517 -0.00003 73 3PX 0.00069 0.00004 0.00009 0.00009 0.00000 74 3PY 0.00052 0.00019 0.00007 0.00024 -0.00002 75 3PZ 0.00052 0.00019 0.00024 0.00007 -0.00002 76 10 C 1S 0.00006 0.00000 0.00009 0.00009 0.00000 77 2S -0.00088 0.00000 -0.00101 -0.00101 0.00000 78 2PX 0.00000 0.00022 0.00000 0.00000 0.00000 79 2PY -0.00178 0.00000 -0.00024 -0.00261 0.00000 80 2PZ -0.00178 0.00000 -0.00261 -0.00024 0.00000 81 3S -0.00226 0.00000 -0.00318 -0.00318 0.00002 82 3PX 0.00000 0.00130 0.00000 0.00000 0.00000 83 3PY -0.00318 0.00000 0.00022 -0.00439 -0.00007 84 3PZ -0.00318 0.00000 -0.00439 0.00022 -0.00007 85 4XX 0.00002 0.00000 -0.00007 -0.00007 0.00000 86 4YY 0.00000 0.00000 0.00008 0.00007 0.00000 87 4ZZ 0.00000 0.00000 0.00007 0.00008 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 0.00005 0.00000 0.00005 0.00005 0.00000 91 11 H 1S 0.00009 0.00002 0.00008 0.00008 0.00000 92 2S 0.00112 0.00003 0.00097 0.00097 0.00000 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 12 H 1S -0.00038 0.00000 0.00009 -0.00063 0.00000 97 2S -0.00126 0.00021 -0.00009 -0.00053 0.00002 98 3PX 0.00000 0.00000 0.00000 -0.00001 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ -0.00002 0.00000 -0.00001 -0.00001 0.00000 101 13 H 1S -0.00038 0.00000 -0.00063 0.00009 0.00000 102 2S -0.00126 0.00021 -0.00053 -0.00009 0.00002 103 3PX 0.00000 0.00000 -0.00001 0.00000 0.00000 104 3PY -0.00002 0.00000 -0.00001 -0.00001 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 14 C 1S 0.00006 0.00009 0.00000 0.00009 0.00000 107 2S -0.00088 -0.00101 0.00000 -0.00101 0.00000 108 2PX -0.00178 -0.00024 0.00000 -0.00261 0.00001 109 2PY 0.00000 0.00000 0.00022 0.00000 0.00000 110 2PZ -0.00178 -0.00261 0.00000 -0.00024 0.00002 111 3S -0.00226 -0.00318 0.00000 -0.00318 0.00000 112 3PX -0.00318 0.00022 0.00000 -0.00439 0.00008 113 3PY 0.00000 0.00000 0.00130 0.00000 0.00000 114 3PZ -0.00318 -0.00439 0.00000 0.00022 0.00007 115 4XX 0.00000 0.00008 0.00000 0.00007 0.00000 116 4YY 0.00002 -0.00007 0.00000 -0.00007 0.00000 117 4ZZ 0.00000 0.00007 0.00000 0.00008 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00005 0.00005 0.00000 0.00005 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 15 H 1S -0.00038 -0.00063 0.00000 0.00009 0.00000 122 2S -0.00126 -0.00053 0.00021 -0.00009 -0.00003 123 3PX -0.00002 -0.00001 0.00000 -0.00001 0.00000 124 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 125 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 16 H 1S -0.00038 0.00009 0.00000 -0.00063 0.00000 127 2S -0.00126 -0.00009 0.00021 -0.00053 0.00000 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 -0.00001 0.00000 130 3PZ -0.00002 -0.00001 0.00000 -0.00001 0.00000 131 17 H 1S 0.00009 0.00008 0.00002 0.00008 0.00000 132 2S 0.00112 0.00097 0.00003 0.00097 0.00000 133 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 4YY 0.00056 57 4ZZ 0.00007 0.00056 58 4XY 0.00000 0.00000 0.00150 59 4XZ 0.00000 0.00000 0.00000 0.00150 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00150 61 7 H 1S -0.00027 -0.00084 0.00165 0.00142 0.00165 62 2S -0.00003 -0.00048 0.00030 0.00027 0.00030 63 3PX -0.00002 -0.00004 0.00001 0.00001 -0.00002 64 3PY 0.00000 -0.00003 0.00001 -0.00004 0.00001 65 3PZ -0.00002 0.00000 -0.00002 0.00001 0.00001 66 8 H 1S -0.00084 -0.00027 0.00142 0.00165 0.00165 67 2S -0.00048 -0.00003 0.00027 0.00030 0.00030 68 3PX -0.00004 -0.00002 0.00001 0.00001 -0.00002 69 3PY 0.00000 -0.00002 0.00001 -0.00002 0.00001 70 3PZ -0.00003 0.00000 -0.00004 0.00001 0.00001 71 9 H 1S -0.00084 -0.00084 0.00165 0.00165 0.00142 72 2S -0.00048 -0.00048 0.00030 0.00030 0.00027 73 3PX -0.00003 -0.00003 0.00001 0.00001 -0.00004 74 3PY 0.00000 -0.00004 0.00001 -0.00002 0.00001 75 3PZ -0.00004 0.00000 -0.00002 0.00001 0.00001 76 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 0.00001 78 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PY 0.00001 0.00002 0.00000 0.00000 0.00004 80 2PZ 0.00002 0.00001 0.00000 0.00000 0.00004 81 3S 0.00000 0.00000 0.00000 0.00000 0.00005 82 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 83 3PY 0.00008 0.00007 0.00000 0.00000 0.00005 84 3PZ 0.00007 0.00008 0.00000 0.00000 0.00005 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S 0.00000 -0.00003 0.00000 0.00001 -0.00002 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S -0.00003 0.00000 0.00001 0.00000 -0.00002 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00000 0.00000 0.00001 0.00000 108 2PX 0.00000 0.00002 0.00000 0.00004 0.00000 109 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PZ 0.00000 0.00001 0.00000 0.00004 0.00000 111 3S 0.00002 0.00000 0.00000 0.00005 0.00000 112 3PX -0.00007 0.00007 0.00000 0.00005 0.00000 113 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PZ -0.00007 0.00008 0.00000 0.00005 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 121 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00002 0.00000 0.00001 -0.00002 0.00000 123 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00002 -0.00003 0.00000 -0.00002 0.00001 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 133 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 7 H 1S 0.21393 62 2S 0.09195 0.10132 63 3PX 0.00000 0.00000 0.00026 64 3PY 0.00000 0.00000 0.00000 0.00021 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.00026 66 8 H 1S -0.00040 -0.00527 0.00000 0.00004 0.00004 67 2S -0.00527 -0.01262 0.00000 0.00008 0.00009 68 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 69 3PY 0.00004 0.00009 0.00000 0.00000 0.00000 70 3PZ 0.00004 0.00008 0.00000 0.00000 0.00000 71 9 H 1S -0.00040 -0.00527 0.00004 0.00004 0.00000 72 2S -0.00527 -0.01262 0.00009 0.00008 0.00000 73 3PX 0.00004 0.00008 0.00000 0.00000 0.00000 74 3PY 0.00004 0.00009 0.00000 0.00000 0.00000 75 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00014 0.00000 0.00000 0.00000 78 2PX 0.00000 0.00006 0.00000 0.00000 0.00000 79 2PY 0.00000 -0.00017 0.00000 0.00000 0.00000 80 2PZ -0.00002 -0.00008 0.00000 0.00000 0.00000 81 3S -0.00038 -0.00126 0.00000 0.00000 -0.00002 82 3PX 0.00000 0.00021 0.00000 0.00000 0.00000 83 3PY 0.00009 -0.00009 0.00000 0.00000 -0.00001 84 3PZ -0.00063 -0.00053 -0.00001 0.00000 -0.00001 85 4XX 0.00000 0.00002 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 -0.00003 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00001 0.00000 0.00000 0.00000 90 4YZ 0.00000 -0.00002 0.00000 0.00000 0.00000 91 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00001 0.00000 0.00000 0.00000 0.00000 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 12 H 1S 0.00000 -0.00003 0.00000 0.00000 0.00000 97 2S -0.00003 -0.00032 0.00000 0.00000 0.00000 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 13 H 1S 0.00000 0.00031 0.00000 0.00000 0.00000 102 2S 0.00031 0.00251 0.00000 0.00001 0.00001 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00001 0.00000 0.00000 0.00000 106 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00009 0.00000 0.00000 0.00000 108 2PX 0.00000 0.00020 0.00000 0.00000 0.00000 109 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PZ 0.00000 0.00020 0.00000 0.00000 0.00000 111 3S 0.00009 0.00112 0.00000 0.00000 0.00000 112 3PX 0.00008 0.00097 0.00000 0.00000 0.00000 113 3PY 0.00002 0.00003 0.00000 0.00000 0.00000 114 3PZ 0.00008 0.00097 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 -0.00001 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 15 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 0.00000 0.00000 123 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 16 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 127 2S 0.00000 0.00000 0.00000 0.00000 0.00000 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 -0.00018 0.00000 0.00000 0.00000 133 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 69 70 66 8 H 1S 0.21393 67 2S 0.09195 0.10132 68 3PX 0.00000 0.00000 0.00026 69 3PY 0.00000 0.00000 0.00000 0.00026 70 3PZ 0.00000 0.00000 0.00000 0.00000 0.00021 71 9 H 1S -0.00040 -0.00527 0.00004 0.00000 0.00004 72 2S -0.00527 -0.01262 0.00009 0.00000 0.00008 73 3PX 0.00004 0.00008 0.00000 0.00000 0.00000 74 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 75 3PZ 0.00004 0.00009 0.00000 0.00000 0.00000 76 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00014 0.00000 0.00000 0.00000 78 2PX 0.00000 0.00006 0.00000 0.00000 0.00000 79 2PY -0.00002 -0.00008 0.00000 0.00000 0.00000 80 2PZ 0.00000 -0.00017 0.00000 0.00000 0.00000 81 3S -0.00038 -0.00126 0.00000 -0.00002 0.00000 82 3PX 0.00000 0.00021 0.00000 0.00000 0.00000 83 3PY -0.00063 -0.00053 -0.00001 -0.00001 0.00000 84 3PZ 0.00009 -0.00009 0.00000 -0.00001 0.00000 85 4XX 0.00000 0.00002 0.00000 0.00000 0.00000 86 4YY 0.00000 -0.00003 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 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 -0.00002 0.00000 0.00000 0.00000 91 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00001 0.00000 0.00000 0.00000 0.00000 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 12 H 1S 0.00000 0.00031 0.00000 0.00000 0.00000 97 2S 0.00031 0.00251 0.00000 0.00001 0.00001 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00001 0.00000 0.00000 0.00000 101 13 H 1S 0.00000 -0.00003 0.00000 0.00000 0.00000 102 2S -0.00003 -0.00032 0.00000 0.00000 0.00000 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 -0.00014 0.00000 0.00000 0.00000 108 2PX -0.00002 -0.00008 0.00000 0.00000 0.00000 109 2PY 0.00000 0.00006 0.00000 0.00000 0.00000 110 2PZ 0.00000 -0.00017 0.00000 0.00000 0.00000 111 3S -0.00038 -0.00126 -0.00002 0.00000 0.00000 112 3PX -0.00063 -0.00053 -0.00001 -0.00001 0.00000 113 3PY 0.00000 0.00021 0.00000 0.00000 0.00000 114 3PZ 0.00009 -0.00009 -0.00001 0.00000 0.00000 115 4XX 0.00000 -0.00003 0.00000 0.00000 0.00000 116 4YY 0.00000 0.00002 0.00000 0.00000 0.00000 117 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 119 4XZ 0.00000 -0.00002 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 15 H 1S 0.00000 -0.00003 0.00000 0.00000 0.00000 122 2S -0.00003 -0.00032 0.00000 0.00000 0.00000 123 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 16 H 1S 0.00000 0.00031 0.00000 0.00000 0.00000 127 2S 0.00031 0.00251 0.00001 0.00000 0.00001 128 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00001 0.00000 0.00000 0.00000 131 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00001 0.00000 0.00000 0.00000 0.00000 133 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 71 9 H 1S 0.21393 72 2S 0.09195 0.10132 73 3PX 0.00000 0.00000 0.00021 74 3PY 0.00000 0.00000 0.00000 0.00026 75 3PZ 0.00000 0.00000 0.00000 0.00000 0.00026 76 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00009 0.00000 0.00000 0.00000 78 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PY 0.00000 0.00020 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00020 0.00000 0.00000 0.00000 81 3S 0.00009 0.00112 0.00000 0.00000 0.00000 82 3PX 0.00002 0.00003 0.00000 0.00000 0.00000 83 3PY 0.00008 0.00097 0.00000 0.00000 0.00000 84 3PZ 0.00008 0.00097 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 -0.00001 0.00000 0.00000 0.00000 91 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 -0.00018 0.00000 0.00000 0.00000 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 12 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 97 2S 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 13 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 0.00000 0.00000 0.00000 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 -0.00014 0.00000 0.00000 0.00000 108 2PX 0.00000 -0.00017 0.00000 0.00000 0.00000 109 2PY 0.00000 0.00006 0.00000 0.00000 0.00000 110 2PZ -0.00002 -0.00008 0.00000 0.00000 0.00000 111 3S -0.00038 -0.00126 0.00000 0.00000 -0.00002 112 3PX 0.00009 -0.00009 0.00000 0.00000 -0.00001 113 3PY 0.00000 0.00021 0.00000 0.00000 0.00000 114 3PZ -0.00063 -0.00053 0.00000 -0.00001 -0.00001 115 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 116 4YY 0.00000 0.00002 0.00000 0.00000 0.00000 117 4ZZ 0.00000 -0.00003 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 -0.00002 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00001 0.00000 0.00000 0.00000 121 15 H 1S 0.00000 0.00031 0.00000 0.00000 0.00000 122 2S 0.00031 0.00251 0.00001 0.00000 0.00001 123 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 124 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PZ 0.00000 0.00001 0.00000 0.00000 0.00000 126 16 H 1S 0.00000 -0.00003 0.00000 0.00000 0.00000 127 2S -0.00003 -0.00032 0.00000 0.00000 0.00000 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00001 0.00000 0.00000 0.00000 0.00000 133 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 10 C 1S 2.05256 77 2S -0.01294 0.31573 78 2PX 0.00000 0.00000 0.39266 79 2PY 0.00000 0.00000 0.00000 0.39266 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.39266 81 3S -0.03273 0.23338 0.00000 0.00000 0.00000 82 3PX 0.00000 0.00000 0.09239 0.00000 0.00000 83 3PY 0.00000 0.00000 0.00000 0.09239 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.09239 85 4XX -0.00111 -0.00565 0.00000 0.00000 0.00000 86 4YY -0.00111 -0.00565 0.00000 0.00000 0.00000 87 4ZZ -0.00111 -0.00565 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 H 1S -0.00191 0.03121 0.03660 0.03193 0.03193 92 2S -0.00100 0.01456 0.01945 0.01674 0.01674 93 3PX -0.00010 0.00113 -0.00005 0.00056 0.00056 94 3PY -0.00008 0.00097 0.00082 -0.00002 0.00107 95 3PZ -0.00008 0.00097 0.00082 0.00107 -0.00002 96 12 H 1S -0.00191 0.03121 0.03193 0.03660 0.03193 97 2S -0.00100 0.01456 0.01674 0.01945 0.01674 98 3PX -0.00008 0.00097 -0.00002 0.00082 0.00107 99 3PY -0.00010 0.00113 0.00056 -0.00005 0.00056 100 3PZ -0.00008 0.00097 0.00107 0.00082 -0.00002 101 13 H 1S -0.00191 0.03121 0.03193 0.03193 0.03660 102 2S -0.00100 0.01456 0.01674 0.01674 0.01945 103 3PX -0.00008 0.00097 -0.00002 0.00107 0.00082 104 3PY -0.00008 0.00097 0.00107 -0.00002 0.00082 105 3PZ -0.00010 0.00113 0.00056 0.00056 -0.00005 106 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 -0.00005 -0.00011 -0.00011 0.00000 108 2PX 0.00000 -0.00011 -0.00012 -0.00036 0.00000 109 2PY 0.00000 -0.00011 -0.00036 -0.00012 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 111 3S 0.00006 -0.00088 -0.00178 -0.00178 0.00000 112 3PX 0.00009 -0.00101 -0.00024 -0.00261 0.00000 113 3PY 0.00009 -0.00101 -0.00261 -0.00024 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00022 115 4XX 0.00000 0.00000 0.00001 0.00002 0.00000 116 4YY 0.00000 0.00000 0.00002 0.00001 0.00000 117 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00001 0.00004 0.00004 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 121 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00009 0.00020 0.00020 0.00000 123 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 16 H 1S 0.00000 0.00000 0.00000 -0.00002 0.00000 127 2S 0.00000 -0.00014 -0.00017 -0.00008 0.00006 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 17 H 1S 0.00000 0.00000 -0.00002 0.00000 0.00000 132 2S 0.00000 -0.00014 -0.00008 -0.00017 0.00006 133 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 81 3S 0.29849 82 3PX 0.00000 0.07120 83 3PY 0.00000 0.00000 0.07120 84 3PZ 0.00000 0.00000 0.00000 0.07120 85 4XX -0.00426 0.00000 0.00000 0.00000 0.00056 86 4YY -0.00426 0.00000 0.00000 0.00000 0.00007 87 4ZZ -0.00426 0.00000 0.00000 0.00000 0.00007 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 H 1S 0.04381 0.02592 0.01812 0.01812 -0.00027 92 2S 0.02314 0.02132 0.01517 0.01517 -0.00003 93 3PX 0.00069 0.00004 0.00009 0.00009 0.00000 94 3PY 0.00052 0.00019 0.00007 0.00024 -0.00002 95 3PZ 0.00052 0.00019 0.00024 0.00007 -0.00002 96 12 H 1S 0.04381 0.01812 0.02592 0.01812 -0.00084 97 2S 0.02314 0.01517 0.02132 0.01517 -0.00048 98 3PX 0.00052 0.00007 0.00019 0.00024 0.00000 99 3PY 0.00069 0.00009 0.00004 0.00009 -0.00003 100 3PZ 0.00052 0.00024 0.00019 0.00007 -0.00004 101 13 H 1S 0.04381 0.01812 0.01812 0.02592 -0.00084 102 2S 0.02314 0.01517 0.01517 0.02132 -0.00048 103 3PX 0.00052 0.00007 0.00024 0.00019 0.00000 104 3PY 0.00052 0.00024 0.00007 0.00019 -0.00004 105 3PZ 0.00069 0.00009 0.00009 0.00004 -0.00003 106 14 C 1S 0.00006 0.00009 0.00009 0.00000 0.00000 107 2S -0.00088 -0.00101 -0.00101 0.00000 0.00000 108 2PX -0.00178 -0.00024 -0.00261 0.00000 0.00001 109 2PY -0.00178 -0.00261 -0.00024 0.00000 0.00002 110 2PZ 0.00000 0.00000 0.00000 0.00022 0.00000 111 3S -0.00226 -0.00318 -0.00318 0.00000 0.00000 112 3PX -0.00318 0.00022 -0.00439 0.00000 0.00008 113 3PY -0.00318 -0.00439 0.00022 0.00000 0.00007 114 3PZ 0.00000 0.00000 0.00000 0.00130 0.00000 115 4XX 0.00000 0.00008 0.00007 0.00000 0.00000 116 4YY 0.00000 0.00007 0.00008 0.00000 0.00000 117 4ZZ 0.00002 -0.00007 -0.00007 0.00000 0.00000 118 4XY 0.00005 0.00005 0.00005 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 121 15 H 1S 0.00009 0.00008 0.00008 0.00002 0.00000 122 2S 0.00112 0.00097 0.00097 0.00003 0.00000 123 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 16 H 1S -0.00038 0.00009 -0.00063 0.00000 0.00000 127 2S -0.00126 -0.00009 -0.00053 0.00021 0.00000 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PY -0.00002 -0.00001 -0.00001 0.00000 0.00000 130 3PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 131 17 H 1S -0.00038 -0.00063 0.00009 0.00000 0.00000 132 2S -0.00126 -0.00053 -0.00009 0.00021 -0.00003 133 3PX -0.00002 -0.00001 -0.00001 0.00000 0.00000 134 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 86 87 88 89 90 86 4YY 0.00056 87 4ZZ 0.00007 0.00056 88 4XY 0.00000 0.00000 0.00150 89 4XZ 0.00000 0.00000 0.00000 0.00150 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00150 91 11 H 1S -0.00084 -0.00084 0.00165 0.00165 0.00142 92 2S -0.00048 -0.00048 0.00030 0.00030 0.00027 93 3PX -0.00003 -0.00003 0.00001 0.00001 -0.00004 94 3PY 0.00000 -0.00004 0.00001 -0.00002 0.00001 95 3PZ -0.00004 0.00000 -0.00002 0.00001 0.00001 96 12 H 1S -0.00027 -0.00084 0.00165 0.00142 0.00165 97 2S -0.00003 -0.00048 0.00030 0.00027 0.00030 98 3PX -0.00002 -0.00004 0.00001 0.00001 -0.00002 99 3PY 0.00000 -0.00003 0.00001 -0.00004 0.00001 100 3PZ -0.00002 0.00000 -0.00002 0.00001 0.00001 101 13 H 1S -0.00084 -0.00027 0.00142 0.00165 0.00165 102 2S -0.00048 -0.00003 0.00027 0.00030 0.00030 103 3PX -0.00004 -0.00002 0.00001 0.00001 -0.00002 104 3PY 0.00000 -0.00002 0.00001 -0.00002 0.00001 105 3PZ -0.00003 0.00000 -0.00004 0.00001 0.00001 106 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00000 0.00001 0.00000 0.00000 108 2PX 0.00002 0.00000 0.00004 0.00000 0.00000 109 2PY 0.00001 0.00000 0.00004 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S 0.00000 0.00002 0.00005 0.00000 0.00000 112 3PX 0.00007 -0.00007 0.00005 0.00000 0.00000 113 3PY 0.00008 -0.00007 0.00005 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 121 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 123 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S -0.00003 0.00002 -0.00002 0.00000 0.00001 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00002 -0.00002 0.00001 0.00000 133 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 92 93 94 95 91 11 H 1S 0.21393 92 2S 0.09195 0.10132 93 3PX 0.00000 0.00000 0.00021 94 3PY 0.00000 0.00000 0.00000 0.00026 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00026 96 12 H 1S -0.00040 -0.00527 0.00004 0.00004 0.00000 97 2S -0.00527 -0.01262 0.00008 0.00009 0.00000 98 3PX 0.00004 0.00009 0.00000 0.00000 0.00000 99 3PY 0.00004 0.00008 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 13 H 1S -0.00040 -0.00527 0.00004 0.00000 0.00004 102 2S -0.00527 -0.01262 0.00008 0.00000 0.00009 103 3PX 0.00004 0.00009 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PZ 0.00004 0.00008 0.00000 0.00000 0.00000 106 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 -0.00014 0.00000 0.00000 0.00000 108 2PX 0.00000 -0.00017 0.00000 0.00000 0.00000 109 2PY -0.00002 -0.00008 0.00000 0.00000 0.00000 110 2PZ 0.00000 0.00006 0.00000 0.00000 0.00000 111 3S -0.00038 -0.00126 0.00000 -0.00002 0.00000 112 3PX 0.00009 -0.00009 0.00000 -0.00001 0.00000 113 3PY -0.00063 -0.00053 0.00000 -0.00001 -0.00001 114 3PZ 0.00000 0.00021 0.00000 0.00000 0.00000 115 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 116 4YY 0.00000 -0.00003 0.00000 0.00000 0.00000 117 4ZZ 0.00000 0.00002 0.00000 0.00000 0.00000 118 4XY 0.00000 -0.00002 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00001 0.00000 0.00000 0.00000 121 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00001 0.00000 0.00000 0.00000 0.00000 123 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 16 H 1S 0.00000 -0.00003 0.00000 0.00000 0.00000 127 2S -0.00003 -0.00032 0.00000 0.00000 0.00000 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 17 H 1S 0.00000 0.00031 0.00000 0.00000 0.00000 132 2S 0.00031 0.00251 0.00001 0.00001 0.00000 133 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 134 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 97 98 99 100 96 12 H 1S 0.21393 97 2S 0.09195 0.10132 98 3PX 0.00000 0.00000 0.00026 99 3PY 0.00000 0.00000 0.00000 0.00021 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00026 101 13 H 1S -0.00040 -0.00527 0.00000 0.00004 0.00004 102 2S -0.00527 -0.01262 0.00000 0.00008 0.00009 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00004 0.00009 0.00000 0.00000 0.00000 105 3PZ 0.00004 0.00008 0.00000 0.00000 0.00000 106 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 -0.00014 0.00000 0.00000 0.00000 108 2PX -0.00002 -0.00008 0.00000 0.00000 0.00000 109 2PY 0.00000 -0.00017 0.00000 0.00000 0.00000 110 2PZ 0.00000 0.00006 0.00000 0.00000 0.00000 111 3S -0.00038 -0.00126 -0.00002 0.00000 0.00000 112 3PX -0.00063 -0.00053 -0.00001 0.00000 -0.00001 113 3PY 0.00009 -0.00009 -0.00001 0.00000 0.00000 114 3PZ 0.00000 0.00021 0.00000 0.00000 0.00000 115 4XX 0.00000 -0.00003 0.00000 0.00000 0.00000 116 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 117 4ZZ 0.00000 0.00002 0.00000 0.00000 0.00000 118 4XY 0.00000 -0.00002 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00001 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00001 0.00000 0.00000 0.00000 0.00000 123 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 16 H 1S 0.00000 0.00031 0.00000 0.00000 0.00000 127 2S 0.00031 0.00251 0.00001 0.00001 0.00000 128 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 17 H 1S 0.00000 -0.00003 0.00000 0.00000 0.00000 132 2S -0.00003 -0.00032 0.00000 0.00000 0.00000 133 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 102 103 104 105 101 13 H 1S 0.21393 102 2S 0.09195 0.10132 103 3PX 0.00000 0.00000 0.00026 104 3PY 0.00000 0.00000 0.00000 0.00026 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00021 106 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00009 0.00000 0.00000 0.00000 108 2PX 0.00000 0.00020 0.00000 0.00000 0.00000 109 2PY 0.00000 0.00020 0.00000 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S 0.00009 0.00112 0.00000 0.00000 0.00000 112 3PX 0.00008 0.00097 0.00000 0.00000 0.00000 113 3PY 0.00008 0.00097 0.00000 0.00000 0.00000 114 3PZ 0.00002 0.00003 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 -0.00001 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 121 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 -0.00018 0.00000 0.00000 0.00000 123 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 16 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 127 2S 0.00000 0.00000 0.00000 0.00000 0.00000 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 17 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 132 2S 0.00000 0.00000 0.00000 0.00000 0.00000 133 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 107 108 109 110 106 14 C 1S 2.05256 107 2S -0.01294 0.31573 108 2PX 0.00000 0.00000 0.39266 109 2PY 0.00000 0.00000 0.00000 0.39266 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.39266 111 3S -0.03273 0.23338 0.00000 0.00000 0.00000 112 3PX 0.00000 0.00000 0.09239 0.00000 0.00000 113 3PY 0.00000 0.00000 0.00000 0.09239 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.09239 115 4XX -0.00111 -0.00565 0.00000 0.00000 0.00000 116 4YY -0.00111 -0.00565 0.00000 0.00000 0.00000 117 4ZZ -0.00111 -0.00565 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 121 15 H 1S -0.00191 0.03121 0.03193 0.03193 0.03660 122 2S -0.00100 0.01456 0.01674 0.01674 0.01945 123 3PX -0.00008 0.00097 -0.00002 0.00107 0.00082 124 3PY -0.00008 0.00097 0.00107 -0.00002 0.00082 125 3PZ -0.00010 0.00113 0.00056 0.00056 -0.00005 126 16 H 1S -0.00191 0.03121 0.03660 0.03193 0.03193 127 2S -0.00100 0.01456 0.01945 0.01674 0.01674 128 3PX -0.00010 0.00113 -0.00005 0.00056 0.00056 129 3PY -0.00008 0.00097 0.00082 -0.00002 0.00107 130 3PZ -0.00008 0.00097 0.00082 0.00107 -0.00002 131 17 H 1S -0.00191 0.03121 0.03193 0.03660 0.03193 132 2S -0.00100 0.01456 0.01674 0.01945 0.01674 133 3PX -0.00008 0.00097 -0.00002 0.00082 0.00107 134 3PY -0.00010 0.00113 0.00056 -0.00005 0.00056 135 3PZ -0.00008 0.00097 0.00107 0.00082 -0.00002 111 112 113 114 115 111 3S 0.29849 112 3PX 0.00000 0.07120 113 3PY 0.00000 0.00000 0.07120 114 3PZ 0.00000 0.00000 0.00000 0.07120 115 4XX -0.00426 0.00000 0.00000 0.00000 0.00056 116 4YY -0.00426 0.00000 0.00000 0.00000 0.00007 117 4ZZ -0.00426 0.00000 0.00000 0.00000 0.00007 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 121 15 H 1S 0.04381 0.01812 0.01812 0.02592 -0.00084 122 2S 0.02314 0.01517 0.01517 0.02132 -0.00048 123 3PX 0.00052 0.00007 0.00024 0.00019 0.00000 124 3PY 0.00052 0.00024 0.00007 0.00019 -0.00004 125 3PZ 0.00069 0.00009 0.00009 0.00004 -0.00003 126 16 H 1S 0.04381 0.02592 0.01812 0.01812 -0.00027 127 2S 0.02314 0.02132 0.01517 0.01517 -0.00003 128 3PX 0.00069 0.00004 0.00009 0.00009 0.00000 129 3PY 0.00052 0.00019 0.00007 0.00024 -0.00002 130 3PZ 0.00052 0.00019 0.00024 0.00007 -0.00002 131 17 H 1S 0.04381 0.01812 0.02592 0.01812 -0.00084 132 2S 0.02314 0.01517 0.02132 0.01517 -0.00048 133 3PX 0.00052 0.00007 0.00019 0.00024 0.00000 134 3PY 0.00069 0.00009 0.00004 0.00009 -0.00003 135 3PZ 0.00052 0.00024 0.00019 0.00007 -0.00004 116 117 118 119 120 116 4YY 0.00056 117 4ZZ 0.00007 0.00056 118 4XY 0.00000 0.00000 0.00150 119 4XZ 0.00000 0.00000 0.00000 0.00150 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00150 121 15 H 1S -0.00084 -0.00027 0.00142 0.00165 0.00165 122 2S -0.00048 -0.00003 0.00027 0.00030 0.00030 123 3PX -0.00004 -0.00002 0.00001 0.00001 -0.00002 124 3PY 0.00000 -0.00002 0.00001 -0.00002 0.00001 125 3PZ -0.00003 0.00000 -0.00004 0.00001 0.00001 126 16 H 1S -0.00084 -0.00084 0.00165 0.00165 0.00142 127 2S -0.00048 -0.00048 0.00030 0.00030 0.00027 128 3PX -0.00003 -0.00003 0.00001 0.00001 -0.00004 129 3PY 0.00000 -0.00004 0.00001 -0.00002 0.00001 130 3PZ -0.00004 0.00000 -0.00002 0.00001 0.00001 131 17 H 1S -0.00027 -0.00084 0.00165 0.00142 0.00165 132 2S -0.00003 -0.00048 0.00030 0.00027 0.00030 133 3PX -0.00002 -0.00004 0.00001 0.00001 -0.00002 134 3PY 0.00000 -0.00003 0.00001 -0.00004 0.00001 135 3PZ -0.00002 0.00000 -0.00002 0.00001 0.00001 121 122 123 124 125 121 15 H 1S 0.21393 122 2S 0.09195 0.10132 123 3PX 0.00000 0.00000 0.00026 124 3PY 0.00000 0.00000 0.00000 0.00026 125 3PZ 0.00000 0.00000 0.00000 0.00000 0.00021 126 16 H 1S -0.00040 -0.00527 0.00004 0.00000 0.00004 127 2S -0.00527 -0.01262 0.00009 0.00000 0.00008 128 3PX 0.00004 0.00008 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00004 0.00009 0.00000 0.00000 0.00000 131 17 H 1S -0.00040 -0.00527 0.00000 0.00004 0.00004 132 2S -0.00527 -0.01262 0.00000 0.00009 0.00008 133 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PY 0.00004 0.00008 0.00000 0.00000 0.00000 135 3PZ 0.00004 0.00009 0.00000 0.00000 0.00000 126 127 128 129 130 126 16 H 1S 0.21393 127 2S 0.09195 0.10132 128 3PX 0.00000 0.00000 0.00021 129 3PY 0.00000 0.00000 0.00000 0.00026 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00026 131 17 H 1S -0.00040 -0.00527 0.00004 0.00004 0.00000 132 2S -0.00527 -0.01262 0.00008 0.00009 0.00000 133 3PX 0.00004 0.00009 0.00000 0.00000 0.00000 134 3PY 0.00004 0.00008 0.00000 0.00000 0.00000 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 132 133 134 135 131 17 H 1S 0.21393 132 2S 0.09195 0.10132 133 3PX 0.00000 0.00000 0.00026 134 3PY 0.00000 0.00000 0.00000 0.00021 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00026 Gross orbital populations: 1 1 1 N 1S 1.99176 2 2S 0.77960 3 2PX 0.82464 4 2PY 0.82464 5 2PZ 0.82464 6 3S 0.88678 7 3PX 0.41443 8 3PY 0.41443 9 3PZ 0.41443 10 4XX -0.00508 11 4YY -0.00508 12 4ZZ -0.00508 13 4XY 0.01243 14 4XZ 0.01243 15 4YZ 0.01243 16 2 C 1S 1.99207 17 2S 0.69483 18 2PX 0.69691 19 2PY 0.69691 20 2PZ 0.69691 21 3S 0.60783 22 3PX 0.27018 23 3PY 0.27018 24 3PZ 0.27018 25 4XX -0.01203 26 4YY -0.01203 27 4ZZ -0.01203 28 4XY 0.01188 29 4XZ 0.01188 30 4YZ 0.01188 31 3 H 1S 0.52575 32 2S 0.28074 33 3PX 0.00420 34 3PY 0.00420 35 3PZ 0.00345 36 4 H 1S 0.52575 37 2S 0.28074 38 3PX 0.00345 39 3PY 0.00420 40 3PZ 0.00420 41 5 H 1S 0.52575 42 2S 0.28074 43 3PX 0.00420 44 3PY 0.00345 45 3PZ 0.00420 46 6 C 1S 1.99207 47 2S 0.69483 48 2PX 0.69691 49 2PY 0.69691 50 2PZ 0.69691 51 3S 0.60783 52 3PX 0.27018 53 3PY 0.27018 54 3PZ 0.27018 55 4XX -0.01203 56 4YY -0.01203 57 4ZZ -0.01203 58 4XY 0.01188 59 4XZ 0.01188 60 4YZ 0.01188 61 7 H 1S 0.52575 62 2S 0.28074 63 3PX 0.00420 64 3PY 0.00345 65 3PZ 0.00420 66 8 H 1S 0.52575 67 2S 0.28074 68 3PX 0.00420 69 3PY 0.00420 70 3PZ 0.00345 71 9 H 1S 0.52575 72 2S 0.28074 73 3PX 0.00345 74 3PY 0.00420 75 3PZ 0.00420 76 10 C 1S 1.99207 77 2S 0.69483 78 2PX 0.69691 79 2PY 0.69691 80 2PZ 0.69691 81 3S 0.60783 82 3PX 0.27018 83 3PY 0.27018 84 3PZ 0.27018 85 4XX -0.01203 86 4YY -0.01203 87 4ZZ -0.01203 88 4XY 0.01188 89 4XZ 0.01188 90 4YZ 0.01188 91 11 H 1S 0.52575 92 2S 0.28074 93 3PX 0.00345 94 3PY 0.00420 95 3PZ 0.00420 96 12 H 1S 0.52575 97 2S 0.28074 98 3PX 0.00420 99 3PY 0.00345 100 3PZ 0.00420 101 13 H 1S 0.52575 102 2S 0.28074 103 3PX 0.00420 104 3PY 0.00420 105 3PZ 0.00345 106 14 C 1S 1.99207 107 2S 0.69483 108 2PX 0.69691 109 2PY 0.69691 110 2PZ 0.69691 111 3S 0.60783 112 3PX 0.27018 113 3PY 0.27018 114 3PZ 0.27018 115 4XX -0.01203 116 4YY -0.01203 117 4ZZ -0.01203 118 4XY 0.01188 119 4XZ 0.01188 120 4YZ 0.01188 121 15 H 1S 0.52575 122 2S 0.28074 123 3PX 0.00420 124 3PY 0.00420 125 3PZ 0.00345 126 16 H 1S 0.52575 127 2S 0.28074 128 3PX 0.00345 129 3PY 0.00420 130 3PZ 0.00420 131 17 H 1S 0.52575 132 2S 0.28074 133 3PX 0.00420 134 3PY 0.00345 135 3PZ 0.00420 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.781000 0.240614 -0.028838 -0.028838 -0.028838 0.240614 2 C 0.240614 4.928622 0.390114 0.390114 0.390114 -0.045881 3 H -0.028838 0.390114 0.499876 -0.023033 -0.023033 0.003861 4 H -0.028838 0.390114 -0.023033 0.499876 -0.023033 -0.002988 5 H -0.028838 0.390114 -0.023033 -0.023033 0.499876 -0.002988 6 C 0.240614 -0.045881 0.003861 -0.002988 -0.002988 4.928622 7 H -0.028838 -0.002988 0.000011 0.003156 -0.000389 0.390114 8 H -0.028838 0.003861 -0.000192 0.000011 0.000011 0.390114 9 H -0.028838 -0.002988 0.000011 -0.000389 0.003156 0.390114 10 C 0.240614 -0.045881 -0.002988 -0.002988 0.003861 -0.045881 11 H -0.028838 -0.002988 0.003156 -0.000389 0.000011 0.003861 12 H -0.028838 0.003861 0.000011 0.000011 -0.000192 -0.002988 13 H -0.028838 -0.002988 -0.000389 0.003156 0.000011 -0.002988 14 C 0.240614 -0.045881 -0.002988 0.003861 -0.002988 -0.045881 15 H -0.028838 -0.002988 -0.000389 0.000011 0.003156 -0.002988 16 H -0.028838 0.003861 0.000011 -0.000192 0.000011 -0.002988 17 H -0.028838 -0.002988 0.003156 0.000011 -0.000389 0.003861 7 8 9 10 11 12 1 N -0.028838 -0.028838 -0.028838 0.240614 -0.028838 -0.028838 2 C -0.002988 0.003861 -0.002988 -0.045881 -0.002988 0.003861 3 H 0.000011 -0.000192 0.000011 -0.002988 0.003156 0.000011 4 H 0.003156 0.000011 -0.000389 -0.002988 -0.000389 0.000011 5 H -0.000389 0.000011 0.003156 0.003861 0.000011 -0.000192 6 C 0.390114 0.390114 0.390114 -0.045881 0.003861 -0.002988 7 H 0.499876 -0.023033 -0.023033 -0.002988 0.000011 -0.000389 8 H -0.023033 0.499876 -0.023033 -0.002988 0.000011 0.003156 9 H -0.023033 -0.023033 0.499876 0.003861 -0.000192 0.000011 10 C -0.002988 -0.002988 0.003861 4.928622 0.390114 0.390114 11 H 0.000011 0.000011 -0.000192 0.390114 0.499876 -0.023033 12 H -0.000389 0.003156 0.000011 0.390114 -0.023033 0.499876 13 H 0.003156 -0.000389 0.000011 0.390114 -0.023033 -0.023033 14 C 0.003861 -0.002988 -0.002988 -0.045881 -0.002988 -0.002988 15 H 0.000011 -0.000389 0.003156 0.003861 0.000011 0.000011 16 H 0.000011 0.003156 -0.000389 -0.002988 -0.000389 0.003156 17 H -0.000192 0.000011 0.000011 -0.002988 0.003156 -0.000389 13 14 15 16 17 1 N -0.028838 0.240614 -0.028838 -0.028838 -0.028838 2 C -0.002988 -0.045881 -0.002988 0.003861 -0.002988 3 H -0.000389 -0.002988 -0.000389 0.000011 0.003156 4 H 0.003156 0.003861 0.000011 -0.000192 0.000011 5 H 0.000011 -0.002988 0.003156 0.000011 -0.000389 6 C -0.002988 -0.045881 -0.002988 -0.002988 0.003861 7 H 0.003156 0.003861 0.000011 0.000011 -0.000192 8 H -0.000389 -0.002988 -0.000389 0.003156 0.000011 9 H 0.000011 -0.002988 0.003156 -0.000389 0.000011 10 C 0.390114 -0.045881 0.003861 -0.002988 -0.002988 11 H -0.023033 -0.002988 0.000011 -0.000389 0.003156 12 H -0.023033 -0.002988 0.000011 0.003156 -0.000389 13 H 0.499876 0.003861 -0.000192 0.000011 0.000011 14 C 0.003861 4.928622 0.390114 0.390114 0.390114 15 H -0.000192 0.390114 0.499876 -0.023033 -0.023033 16 H 0.000011 0.390114 -0.023033 0.499876 -0.023033 17 H 0.000011 0.390114 -0.023033 -0.023033 0.499876 Mulliken charges: 1 1 N -0.397400 2 C -0.195587 3 H 0.181646 4 H 0.181646 5 H 0.181646 6 C -0.195587 7 H 0.181646 8 H 0.181646 9 H 0.181646 10 C -0.195587 11 H 0.181646 12 H 0.181646 13 H 0.181646 14 C -0.195587 15 H 0.181646 16 H 0.181646 17 H 0.181646 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.397400 2 C 0.349350 6 C 0.349350 10 C 0.349350 14 C 0.349350 APT charges: 1 1 N -0.361649 2 C 0.190573 3 H 0.049946 4 H 0.049946 5 H 0.049946 6 C 0.190573 7 H 0.049946 8 H 0.049946 9 H 0.049946 10 C 0.190573 11 H 0.049946 12 H 0.049946 13 H 0.049946 14 C 0.190573 15 H 0.049946 16 H 0.049946 17 H 0.049946 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.361649 2 C 0.340412 6 C 0.340412 10 C 0.340412 14 C 0.340412 Electronic spatial extent (au): = 447.1612 Charge= 1.0000 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= -25.8375 YY= -25.8375 ZZ= -25.8375 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.9840 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -181.1119 YYYY= -181.1119 ZZZZ= -181.1119 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -53.9891 XXZZ= -53.9891 YYZZ= -53.9891 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.130777049863D+02 E-N=-9.116153631568D+02 KE= 2.120105488118D+02 Symmetry A KE= 8.621744934756D+01 Symmetry B1 KE= 4.193103315475D+01 Symmetry B2 KE= 4.193103315475D+01 Symmetry B3 KE= 4.193103315475D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.648779 21.960541 2 (T2)--O -10.414370 15.884885 3 (T2)--O -10.414370 15.884885 4 (T2)--O -10.414370 15.884885 5 (A1)--O -10.414351 15.880954 6 (A1)--O -1.196364 1.779294 7 (T2)--O -0.925523 1.424995 8 (T2)--O -0.925523 1.424995 9 (T2)--O -0.925523 1.424995 10 (A1)--O -0.807438 1.477615 11 (T2)--O -0.698923 1.209603 12 (T2)--O -0.698923 1.209603 13 (T2)--O -0.698923 1.209603 14 (E)--O -0.622469 1.005160 15 (E)--O -0.622469 1.005160 16 (T1)--O -0.580353 1.123475 17 (T1)--O -0.580353 1.123475 18 (T1)--O -0.580353 1.123475 19 (T2)--O -0.579321 1.322558 20 (T2)--O -0.579321 1.322558 21 (T2)--O -0.579321 1.322558 22 (A1)--V -0.133086 1.098051 23 (A1)--V -0.068664 1.893789 24 (T2)--V -0.066638 1.237287 25 (T2)--V -0.066638 1.237287 26 (T2)--V -0.066638 1.237287 27 (T2)--V -0.026340 1.423185 28 (T2)--V -0.026340 1.423185 29 (T2)--V -0.026340 1.423185 30 (E)--V -0.011613 0.925493 31 (E)--V -0.011613 0.925493 32 (T2)--V -0.004308 1.250270 33 (T2)--V -0.004308 1.250270 34 (T2)--V -0.004308 1.250270 35 (T1)--V 0.038864 1.082416 36 (T1)--V 0.038864 1.082416 37 (T1)--V 0.038864 1.082416 38 (T2)--V 0.291600 1.860536 39 (T2)--V 0.291600 1.860536 40 (T2)--V 0.291600 1.860536 41 (E)--V 0.296740 1.612324 42 (E)--V 0.296740 1.612324 43 (A1)--V 0.371208 2.561667 44 (T2)--V 0.448368 1.799581 45 (T2)--V 0.448368 1.799581 46 (T2)--V 0.448368 1.799581 47 (T2)--V 0.548203 2.690267 48 (T2)--V 0.548203 2.690267 49 (T2)--V 0.548203 2.690267 50 (T1)--V 0.624768 2.184186 51 (T1)--V 0.624768 2.184186 52 (T1)--V 0.624768 2.184186 53 (T1)--V 0.678514 2.039312 54 (T1)--V 0.678514 2.039312 55 (T1)--V 0.678514 2.039312 56 (A1)--V 0.679548 2.464492 57 (A1)--V 0.729933 2.008988 58 (T2)--V 0.731129 2.542651 59 (T2)--V 0.731129 2.542651 60 (T2)--V 0.731129 2.542651 61 (E)--V 0.738251 2.409723 62 (E)--V 0.738251 2.409723 63 (T2)--V 0.779146 2.514900 64 (T2)--V 0.779146 2.514900 65 (T2)--V 0.779146 2.514900 66 (E)--V 1.035896 2.366715 67 (E)--V 1.035896 2.366715 68 (T2)--V 1.274909 2.475820 69 (T2)--V 1.274909 2.475820 70 (T2)--V 1.274909 2.475820 71 (T1)--V 1.302846 2.559903 72 (T1)--V 1.302846 2.559903 73 (T1)--V 1.302846 2.559903 74 (A1)--V 1.588064 3.270565 75 (T2)--V 1.618709 3.118857 76 (T2)--V 1.618709 3.118857 77 (T2)--V 1.618709 3.118857 78 (E)--V 1.639085 2.948506 79 (E)--V 1.639085 2.948506 80 (T2)--V 1.692680 3.371977 81 (T2)--V 1.692680 3.371977 82 (T2)--V 1.692680 3.371977 83 (T1)--V 1.822210 2.892499 84 (T1)--V 1.822210 2.892499 85 (T1)--V 1.822210 2.892499 86 (A2)--V 1.836556 2.834208 87 (T2)--V 1.868410 3.234547 88 (T2)--V 1.868410 3.234547 89 (T2)--V 1.868410 3.234547 90 (A1)--V 1.905971 3.698442 91 (T1)--V 1.913098 3.202293 92 (T1)--V 1.913098 3.202293 93 (T1)--V 1.913098 3.202293 94 (E)--V 1.923476 3.138692 95 (E)--V 1.923476 3.138692 96 (T2)--V 2.104983 3.465409 97 (T2)--V 2.104983 3.465409 98 (T2)--V 2.104983 3.465409 99 (T1)--V 2.218250 3.347382 100 (T1)--V 2.218250 3.347382 101 (T1)--V 2.218250 3.347382 102 (E)--V 2.407217 3.679612 103 (E)--V 2.407217 3.679612 104 (T2)--V 2.441368 3.627219 105 (T2)--V 2.441368 3.627219 106 (T2)--V 2.441368 3.627219 107 (A1)--V 2.472130 3.568376 108 (T2)--V 2.478234 3.769613 109 (T2)--V 2.478234 3.769613 110 (T2)--V 2.478234 3.769613 111 (T1)--V 2.664003 3.788355 112 (T1)--V 2.664003 3.788355 113 (T1)--V 2.664003 3.788355 114 (E)--V 2.712549 4.020387 115 (E)--V 2.712549 4.020387 116 (T2)--V 2.752582 4.201403 117 (T2)--V 2.752582 4.201403 118 (T2)--V 2.752582 4.201403 119 (A1)--V 2.959783 4.909424 120 (T2)--V 3.037588 4.951263 121 (T2)--V 3.037588 4.951263 122 (T2)--V 3.037588 4.951263 123 (T1)--V 3.205172 5.056502 124 (T1)--V 3.205172 5.056502 125 (T1)--V 3.205172 5.056502 126 (T2)--V 3.233208 5.098888 127 (T2)--V 3.233208 5.098888 128 (T2)--V 3.233208 5.098888 129 (E)--V 3.324320 5.146942 130 (E)--V 3.324320 5.146942 131 (A1)--V 3.962913 10.540388 132 (A1)--V 4.311206 10.095702 133 (T2)--V 4.331668 10.115374 134 (T2)--V 4.331668 10.115374 135 (T2)--V 4.331668 10.115374 Total kinetic energy from orbitals= 2.120105488118D+02 Exact polarizability: 47.620 0.000 47.620 0.000 0.000 47.620 Approx polarizability: 63.547 0.000 63.547 0.000 0.000 63.547 ******************************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: NR+_frequency Storage needed: 55694 in NPA, 73609 in NBO ( 805304753 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99950 -14.47976 2 N 1 S Val( 2S) 1.25391 -0.81913 3 N 1 S Ryd( 3S) 0.00062 1.57242 4 N 1 S Ryd( 4S) 0.00000 3.84423 5 N 1 px Val( 2p) 1.34530 -0.49706 6 N 1 px Ryd( 3p) 0.00024 0.77510 7 N 1 py Val( 2p) 1.34530 -0.49706 8 N 1 py Ryd( 3p) 0.00024 0.77510 9 N 1 pz Val( 2p) 1.34530 -0.49706 10 N 1 pz Ryd( 3p) 0.00024 0.77510 11 N 1 dxy Ryd( 3d) 0.00106 2.14117 12 N 1 dxz Ryd( 3d) 0.00106 2.14117 13 N 1 dyz Ryd( 3d) 0.00106 2.14117 14 N 1 dx2y2 Ryd( 3d) 0.00070 1.71269 15 N 1 dz2 Ryd( 3d) 0.00070 1.71269 16 C 2 S Cor( 1S) 1.99947 -10.29169 17 C 2 S Val( 2S) 1.11524 -0.47642 18 C 2 S Ryd( 3S) 0.00132 1.10834 19 C 2 S Ryd( 4S) 0.00001 4.13158 20 C 2 px Val( 2p) 1.11807 -0.28837 21 C 2 px Ryd( 3p) 0.00313 0.48237 22 C 2 py Val( 2p) 1.11807 -0.28837 23 C 2 py Ryd( 3p) 0.00313 0.48237 24 C 2 pz Val( 2p) 1.11807 -0.28837 25 C 2 pz Ryd( 3p) 0.00313 0.48237 26 C 2 dxy Ryd( 3d) 0.00114 2.26500 27 C 2 dxz Ryd( 3d) 0.00114 2.26500 28 C 2 dyz Ryd( 3d) 0.00114 2.26500 29 C 2 dx2y2 Ryd( 3d) 0.00017 1.85418 30 C 2 dz2 Ryd( 3d) 0.00017 1.85418 31 H 3 S Val( 1S) 0.72993 -0.09194 32 H 3 S Ryd( 2S) 0.00050 0.47458 33 H 3 px Ryd( 2p) 0.00019 2.37449 34 H 3 py Ryd( 2p) 0.00019 2.37449 35 H 3 pz Ryd( 2p) 0.00012 2.35341 36 H 4 S Val( 1S) 0.72993 -0.09194 37 H 4 S Ryd( 2S) 0.00050 0.47458 38 H 4 px Ryd( 2p) 0.00012 2.35341 39 H 4 py Ryd( 2p) 0.00019 2.37449 40 H 4 pz Ryd( 2p) 0.00019 2.37449 41 H 5 S Val( 1S) 0.72993 -0.09194 42 H 5 S Ryd( 2S) 0.00050 0.47458 43 H 5 px Ryd( 2p) 0.00019 2.37449 44 H 5 py Ryd( 2p) 0.00012 2.35341 45 H 5 pz Ryd( 2p) 0.00019 2.37449 46 C 6 S Cor( 1S) 1.99947 -10.29169 47 C 6 S Val( 2S) 1.11524 -0.47642 48 C 6 S Ryd( 3S) 0.00132 1.10834 49 C 6 S Ryd( 4S) 0.00001 4.13158 50 C 6 px Val( 2p) 1.11807 -0.28837 51 C 6 px Ryd( 3p) 0.00313 0.48237 52 C 6 py Val( 2p) 1.11807 -0.28837 53 C 6 py Ryd( 3p) 0.00313 0.48237 54 C 6 pz Val( 2p) 1.11807 -0.28837 55 C 6 pz Ryd( 3p) 0.00313 0.48237 56 C 6 dxy Ryd( 3d) 0.00114 2.26500 57 C 6 dxz Ryd( 3d) 0.00114 2.26500 58 C 6 dyz Ryd( 3d) 0.00114 2.26500 59 C 6 dx2y2 Ryd( 3d) 0.00017 1.85418 60 C 6 dz2 Ryd( 3d) 0.00017 1.85418 61 H 7 S Val( 1S) 0.72993 -0.09194 62 H 7 S Ryd( 2S) 0.00050 0.47458 63 H 7 px Ryd( 2p) 0.00019 2.37449 64 H 7 py Ryd( 2p) 0.00012 2.35341 65 H 7 pz Ryd( 2p) 0.00019 2.37449 66 H 8 S Val( 1S) 0.72993 -0.09194 67 H 8 S Ryd( 2S) 0.00050 0.47458 68 H 8 px Ryd( 2p) 0.00019 2.37449 69 H 8 py Ryd( 2p) 0.00019 2.37449 70 H 8 pz Ryd( 2p) 0.00012 2.35341 71 H 9 S Val( 1S) 0.72993 -0.09194 72 H 9 S Ryd( 2S) 0.00050 0.47458 73 H 9 px Ryd( 2p) 0.00012 2.35341 74 H 9 py Ryd( 2p) 0.00019 2.37449 75 H 9 pz Ryd( 2p) 0.00019 2.37449 76 C 10 S Cor( 1S) 1.99947 -10.29169 77 C 10 S Val( 2S) 1.11524 -0.47642 78 C 10 S Ryd( 3S) 0.00132 1.10834 79 C 10 S Ryd( 4S) 0.00001 4.13158 80 C 10 px Val( 2p) 1.11807 -0.28837 81 C 10 px Ryd( 3p) 0.00313 0.48237 82 C 10 py Val( 2p) 1.11807 -0.28837 83 C 10 py Ryd( 3p) 0.00313 0.48237 84 C 10 pz Val( 2p) 1.11807 -0.28837 85 C 10 pz Ryd( 3p) 0.00313 0.48237 86 C 10 dxy Ryd( 3d) 0.00114 2.26500 87 C 10 dxz Ryd( 3d) 0.00114 2.26500 88 C 10 dyz Ryd( 3d) 0.00114 2.26500 89 C 10 dx2y2 Ryd( 3d) 0.00017 1.85418 90 C 10 dz2 Ryd( 3d) 0.00017 1.85418 91 H 11 S Val( 1S) 0.72993 -0.09194 92 H 11 S Ryd( 2S) 0.00050 0.47458 93 H 11 px Ryd( 2p) 0.00012 2.35341 94 H 11 py Ryd( 2p) 0.00019 2.37449 95 H 11 pz Ryd( 2p) 0.00019 2.37449 96 H 12 S Val( 1S) 0.72993 -0.09194 97 H 12 S Ryd( 2S) 0.00050 0.47458 98 H 12 px Ryd( 2p) 0.00019 2.37449 99 H 12 py Ryd( 2p) 0.00012 2.35341 100 H 12 pz Ryd( 2p) 0.00019 2.37449 101 H 13 S Val( 1S) 0.72993 -0.09194 102 H 13 S Ryd( 2S) 0.00050 0.47458 103 H 13 px Ryd( 2p) 0.00019 2.37449 104 H 13 py Ryd( 2p) 0.00019 2.37449 105 H 13 pz Ryd( 2p) 0.00012 2.35341 106 C 14 S Cor( 1S) 1.99947 -10.29169 107 C 14 S Val( 2S) 1.11524 -0.47642 108 C 14 S Ryd( 3S) 0.00132 1.10834 109 C 14 S Ryd( 4S) 0.00001 4.13158 110 C 14 px Val( 2p) 1.11807 -0.28837 111 C 14 px Ryd( 3p) 0.00313 0.48237 112 C 14 py Val( 2p) 1.11807 -0.28837 113 C 14 py Ryd( 3p) 0.00313 0.48237 114 C 14 pz Val( 2p) 1.11807 -0.28837 115 C 14 pz Ryd( 3p) 0.00313 0.48237 116 C 14 dxy Ryd( 3d) 0.00114 2.26500 117 C 14 dxz Ryd( 3d) 0.00114 2.26500 118 C 14 dyz Ryd( 3d) 0.00114 2.26500 119 C 14 dx2y2 Ryd( 3d) 0.00017 1.85418 120 C 14 dz2 Ryd( 3d) 0.00017 1.85418 121 H 15 S Val( 1S) 0.72993 -0.09194 122 H 15 S Ryd( 2S) 0.00050 0.47458 123 H 15 px Ryd( 2p) 0.00019 2.37449 124 H 15 py Ryd( 2p) 0.00019 2.37449 125 H 15 pz Ryd( 2p) 0.00012 2.35341 126 H 16 S Val( 1S) 0.72993 -0.09194 127 H 16 S Ryd( 2S) 0.00050 0.47458 128 H 16 px Ryd( 2p) 0.00012 2.35341 129 H 16 py Ryd( 2p) 0.00019 2.37449 130 H 16 pz Ryd( 2p) 0.00019 2.37449 131 H 17 S Val( 1S) 0.72993 -0.09194 132 H 17 S Ryd( 2S) 0.00050 0.47458 133 H 17 px Ryd( 2p) 0.00019 2.37449 134 H 17 py Ryd( 2p) 0.00012 2.35341 135 H 17 pz Ryd( 2p) 0.00019 2.37449 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -0.29520 1.99950 5.28979 0.00591 7.29520 C 2 -0.48340 1.99947 4.46944 0.01449 6.48340 H 3 0.26907 0.00000 0.72993 0.00100 0.73093 H 4 0.26907 0.00000 0.72993 0.00100 0.73093 H 5 0.26907 0.00000 0.72993 0.00100 0.73093 C 6 -0.48340 1.99947 4.46944 0.01449 6.48340 H 7 0.26907 0.00000 0.72993 0.00100 0.73093 H 8 0.26907 0.00000 0.72993 0.00100 0.73093 H 9 0.26907 0.00000 0.72993 0.00100 0.73093 C 10 -0.48340 1.99947 4.46944 0.01449 6.48340 H 11 0.26907 0.00000 0.72993 0.00100 0.73093 H 12 0.26907 0.00000 0.72993 0.00100 0.73093 H 13 0.26907 0.00000 0.72993 0.00100 0.73093 C 14 -0.48340 1.99947 4.46944 0.01449 6.48340 H 15 0.26907 0.00000 0.72993 0.00100 0.73093 H 16 0.26907 0.00000 0.72993 0.00100 0.73093 H 17 0.26907 0.00000 0.72993 0.00100 0.73093 ======================================================================= * Total * 1.00000 9.99736 31.92674 0.07589 42.00000 Natural Population -------------------------------------------------------- Core 9.99736 ( 99.9736% of 10) Valence 31.92674 ( 99.7711% of 32) Natural Minimal Basis 41.92411 ( 99.8193% of 42) Natural Rydberg Basis 0.07589 ( 0.1807% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.25)2p( 4.04) C 2 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 3 1S( 0.73) H 4 1S( 0.73) H 5 1S( 0.73) C 6 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 7 1S( 0.73) H 8 1S( 0.73) H 9 1S( 0.73) C 10 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 11 1S( 0.73) H 12 1S( 0.73) H 13 1S( 0.73) C 14 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 15 1S( 0.73) H 16 1S( 0.73) H 17 1S( 0.73) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 41.82969 0.17031 5 16 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 9.99735 ( 99.973% of 10) Valence Lewis 31.83234 ( 99.476% of 32) ================== ============================ Total Lewis 41.82969 ( 99.594% of 42) ----------------------------------------------------- Valence non-Lewis 0.12712 ( 0.303% of 42) Rydberg non-Lewis 0.04319 ( 0.103% of 42) ================== ============================ Total non-Lewis 0.17031 ( 0.406% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98453) BD ( 1) N 1 - C 2 ( 66.35%) 0.8146* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.4999 -0.0001 0.4999 -0.0001 0.4999 -0.0001 0.0103 0.0103 0.0103 0.0000 0.0000 ( 33.65%) 0.5801* C 2 s( 20.77%)p 3.81( 79.07%)d 0.01( 0.16%) 0.0003 0.4551 -0.0237 0.0026 -0.5129 -0.0218 -0.5129 -0.0218 -0.5129 -0.0218 0.0234 0.0234 0.0234 0.0000 0.0000 2. (1.98453) BD ( 1) N 1 - C 6 ( 66.35%) 0.8146* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0007 0.0000 0.4999 -0.0001 0.4999 -0.0001 -0.4999 0.0001 -0.0103 0.0103 0.0103 0.0000 0.0000 ( 33.65%) 0.5801* C 6 s( 20.77%)p 3.81( 79.07%)d 0.01( 0.16%) -0.0003 -0.4551 0.0237 -0.0026 -0.5129 -0.0218 -0.5129 -0.0218 0.5129 0.0218 -0.0234 0.0234 0.0234 0.0000 0.0000 3. (1.98453) BD ( 1) N 1 - C 10 ( 66.35%) 0.8146* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0007 0.0000 0.4999 -0.0001 -0.4999 0.0001 0.4999 -0.0001 0.0103 -0.0103 0.0103 0.0000 0.0000 ( 33.65%) 0.5801* C 10 s( 20.77%)p 3.81( 79.07%)d 0.01( 0.16%) -0.0003 -0.4551 0.0237 -0.0026 -0.5129 -0.0218 0.5129 0.0218 -0.5129 -0.0218 0.0234 -0.0234 0.0234 0.0000 0.0000 4. (1.98453) BD ( 1) N 1 - C 14 ( 66.35%) 0.8146* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.4999 -0.0001 -0.4999 0.0001 -0.4999 0.0001 -0.0103 -0.0103 0.0103 0.0000 0.0000 ( 33.65%) 0.5801* C 14 s( 20.77%)p 3.81( 79.07%)d 0.01( 0.16%) 0.0003 0.4551 -0.0237 0.0026 -0.5129 -0.0218 0.5129 0.0218 0.5129 0.0218 -0.0234 -0.0234 0.0234 0.0000 0.0000 5. (1.99118) BD ( 1) C 2 - H 3 ( 63.47%) 0.7967* C 2 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.4843 0.0069 0.4843 0.0069 -0.5152 0.0246 0.0104 -0.0141 -0.0141 0.0000 0.0040 ( 36.53%) 0.6044* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 -0.0146 0.0101 6. (1.99118) BD ( 1) C 2 - H 4 ( 63.47%) 0.7967* C 2 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.5152 0.0246 0.4843 0.0069 0.4843 0.0069 -0.0141 -0.0141 0.0104 0.0035 -0.0020 ( 36.53%) 0.6044* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0101 -0.0146 -0.0146 7. (1.99118) BD ( 1) C 2 - H 5 ( 63.47%) 0.7967* C 2 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.4843 0.0069 -0.5152 0.0246 0.4843 0.0069 -0.0141 0.0104 -0.0141 -0.0035 -0.0020 ( 36.53%) 0.6044* H 5 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 0.0101 -0.0146 8. (1.99118) BD ( 1) C 6 - H 7 ( 63.47%) 0.7967* C 6 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.4843 0.0069 -0.5152 0.0246 -0.4843 -0.0069 0.0141 0.0104 -0.0141 0.0035 0.0020 ( 36.53%) 0.6044* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 0.0101 0.0146 9. (1.99118) BD ( 1) C 6 - H 8 ( 63.47%) 0.7967* C 6 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.4843 0.0069 0.4843 0.0069 0.5152 -0.0246 -0.0104 -0.0141 -0.0141 0.0000 -0.0040 ( 36.53%) 0.6044* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 -0.0146 -0.0101 10. (1.99118) BD ( 1) C 6 - H 9 ( 63.47%) 0.7967* C 6 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.5152 0.0246 0.4843 0.0069 -0.4843 -0.0069 0.0141 -0.0141 0.0104 -0.0035 0.0020 ( 36.53%) 0.6044* H 9 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0101 -0.0146 0.0146 11. (1.99118) BD ( 1) C 10 - H 11 ( 63.47%) 0.7967* C 10 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.5152 -0.0246 0.4843 0.0069 -0.4843 -0.0069 0.0141 -0.0141 -0.0104 0.0035 -0.0020 ( 36.53%) 0.6044* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0101 -0.0146 0.0146 12. (1.99118) BD ( 1) C 10 - H 12 ( 63.47%) 0.7967* C 10 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.4843 0.0069 0.5152 -0.0246 0.4843 0.0069 -0.0141 -0.0104 -0.0141 0.0035 0.0020 ( 36.53%) 0.6044* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 -0.0101 -0.0146 13. (1.99118) BD ( 1) C 10 - H 13 ( 63.47%) 0.7967* C 10 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.4843 0.0069 -0.4843 -0.0069 -0.5152 0.0246 0.0104 0.0141 -0.0141 0.0000 -0.0040 ( 36.53%) 0.6044* H 13 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 0.0146 0.0101 14. (1.99118) BD ( 1) C 14 - H 15 ( 63.47%) 0.7967* C 14 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.4843 0.0069 -0.4843 -0.0069 0.5152 -0.0246 -0.0104 0.0141 -0.0141 0.0000 0.0040 ( 36.53%) 0.6044* H 15 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 0.0146 -0.0101 15. (1.99118) BD ( 1) C 14 - H 16 ( 63.47%) 0.7967* C 14 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.5152 -0.0246 0.4843 0.0069 0.4843 0.0069 -0.0141 -0.0141 -0.0104 -0.0035 0.0020 ( 36.53%) 0.6044* H 16 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0101 -0.0146 -0.0146 16. (1.99118) BD ( 1) C 14 - H 17 ( 63.47%) 0.7967* C 14 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.4843 0.0069 0.5152 -0.0246 -0.4843 -0.0069 0.0141 -0.0104 -0.0141 -0.0035 -0.0020 ( 36.53%) 0.6044* H 17 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 -0.0101 0.0146 17. (1.99950) CR ( 1) N 1 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99946) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 0.0002 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99946) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0002 0.0000 -0.0002 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99946) CR ( 1) C 10 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0002 0.0000 0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99946) CR ( 1) C 14 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 -0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (0.00070) RY*( 1) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 23. (0.00070) RY*( 2) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 24. (0.00062) RY*( 3) N 1 s(100.00%) 0.0000 0.0014 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (0.00058) RY*( 4) N 1 s( 0.00%)p 1.00( 5.67%)d16.63( 94.33%) 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2373 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9712 0.0000 0.0000 26. (0.00058) RY*( 5) N 1 s( 0.00%)p 1.00( 5.67%)d16.63( 94.33%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2373 0.9712 0.0000 0.0000 0.0000 0.0000 27. (0.00058) RY*( 6) N 1 s( 0.00%)p 1.00( 5.67%)d16.63( 94.33%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2373 0.0000 0.0000 0.0000 0.9712 0.0000 0.0000 0.0000 28. (0.00022) RY*( 7) N 1 s( 0.00%)p 1.00( 94.37%)d 0.06( 5.63%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0047 0.9714 0.2372 0.0000 0.0000 0.0000 0.0000 29. (0.00022) RY*( 8) N 1 s( 0.00%)p 1.00( 94.37%)d 0.06( 5.63%) 0.0000 0.0000 0.0000 0.0000 -0.0047 0.9714 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2372 0.0000 0.0000 30. (0.00022) RY*( 9) N 1 s( 0.00%)p 1.00( 94.37%)d 0.06( 5.63%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0047 0.9714 0.0000 0.0000 0.0000 0.2372 0.0000 0.0000 0.0000 31. (0.00000) RY*(10) N 1 s(100.00%) 32. (0.00304) RY*( 1) C 2 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0156 -0.6770 0.0153 0.6650 0.0003 0.0120 0.0031 0.1724 -0.1755 0.1957 -0.0030 33. (0.00304) RY*( 2) C 2 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0087 -0.3770 -0.0092 -0.3978 0.0179 0.7748 0.2009 -0.1031 -0.0977 -0.0030 -0.1957 34. (0.00145) RY*( 3) C 2 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0070 -0.0253 0.3507 -0.0253 0.3507 -0.0253 0.3507 0.0760 0.0760 0.0760 0.0000 0.0000 35. (0.00027) RY*( 4) C 2 s( 36.89%)p 1.64( 60.47%)d 0.07( 2.65%) 0.0000 0.0160 0.5763 0.1910 0.0195 -0.4485 0.0195 -0.4485 0.0195 -0.4485 0.0939 0.0939 0.0939 0.0000 0.0000 36. (0.00001) RY*( 5) C 2 s( 1.86%)p 2.34( 4.35%)d50.44( 93.79%) 37. (0.00001) RY*( 6) C 2 s( 1.85%)p 2.36( 4.37%)d50.69( 93.78%) 38. (0.00001) RY*( 7) C 2 s( 1.93%)p 2.23( 4.30%)d48.56( 93.77%) 39. (0.00001) RY*( 8) C 2 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 40. (0.00001) RY*( 9) C 2 s( 0.00%)p 1.00( 3.59%)d26.88( 96.41%) 41. (0.00000) RY*(10) C 2 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.37%) 42. (0.00050) RY*( 1) H 3 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0293 0.0293 -0.0203 43. (0.00006) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 44. (0.00005) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 45. (0.00000) RY*( 4) H 3 s( 0.26%)p99.99( 99.74%) 46. (0.00050) RY*( 1) H 4 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0203 0.0293 0.0293 47. (0.00006) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 48. (0.00005) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 49. (0.00000) RY*( 4) H 4 s( 0.26%)p99.99( 99.74%) 50. (0.00050) RY*( 1) H 5 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0293 -0.0203 0.0293 51. (0.00006) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) 52. (0.00005) RY*( 3) H 5 s( 0.00%)p 1.00(100.00%) 53. (0.00000) RY*( 4) H 5 s( 0.26%)p99.99( 99.74%) 54. (0.00304) RY*( 1) C 6 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0156 -0.6770 0.0153 0.6650 -0.0003 -0.0120 -0.0031 0.1724 -0.1755 -0.1957 0.0030 55. (0.00304) RY*( 2) C 6 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0087 0.3770 0.0092 0.3978 0.0179 0.7748 0.2009 0.1031 0.0977 -0.0030 -0.1957 56. (0.00145) RY*( 3) C 6 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0070 0.0253 -0.3507 0.0253 -0.3507 -0.0253 0.3507 0.0760 -0.0760 -0.0760 0.0000 0.0000 57. (0.00027) RY*( 4) C 6 s( 36.89%)p 1.64( 60.47%)d 0.07( 2.65%) 0.0000 0.0160 0.5763 0.1910 -0.0195 0.4485 -0.0195 0.4485 0.0195 -0.4485 0.0939 -0.0939 -0.0939 0.0000 0.0000 58. (0.00001) RY*( 5) C 6 s( 1.86%)p 2.34( 4.35%)d50.44( 93.79%) 59. (0.00001) RY*( 6) C 6 s( 1.85%)p 2.36( 4.37%)d50.69( 93.78%) 60. (0.00001) RY*( 7) C 6 s( 1.93%)p 2.23( 4.30%)d48.56( 93.77%) 61. (0.00001) RY*( 8) C 6 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 62. (0.00001) RY*( 9) C 6 s( 0.00%)p 1.00( 3.59%)d26.88( 96.41%) 63. (0.00000) RY*(10) C 6 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.37%) 64. (0.00050) RY*( 1) H 7 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0293 0.0203 0.0293 65. (0.00006) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 66. (0.00005) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 67. (0.00000) RY*( 4) H 7 s( 0.26%)p99.99( 99.74%) 68. (0.00050) RY*( 1) H 8 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0293 -0.0293 -0.0203 69. (0.00006) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 70. (0.00005) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 71. (0.00000) RY*( 4) H 8 s( 0.26%)p99.99( 99.74%) 72. (0.00050) RY*( 1) H 9 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0203 -0.0293 0.0293 73. (0.00006) RY*( 2) H 9 s( 0.00%)p 1.00(100.00%) 74. (0.00005) RY*( 3) H 9 s( 0.00%)p 1.00(100.00%) 75. (0.00000) RY*( 4) H 9 s( 0.26%)p99.99( 99.74%) 76. (0.00304) RY*( 1) C 10 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0156 0.6770 0.0153 0.6650 -0.0003 -0.0120 -0.0031 0.1724 0.1755 0.1957 -0.0030 77. (0.00304) RY*( 2) C 10 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0087 -0.3770 0.0092 0.3978 0.0179 0.7748 0.2009 0.1031 -0.0977 0.0030 0.1957 78. (0.00145) RY*( 3) C 10 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0070 0.0253 -0.3507 -0.0253 0.3507 0.0253 -0.3507 -0.0760 0.0760 -0.0760 0.0000 0.0000 79. (0.00027) RY*( 4) C 10 s( 36.89%)p 1.64( 60.47%)d 0.07( 2.65%) 0.0000 0.0160 0.5763 0.1910 -0.0195 0.4485 0.0195 -0.4485 -0.0195 0.4485 -0.0939 0.0939 -0.0939 0.0000 0.0000 80. (0.00001) RY*( 5) C 10 s( 1.86%)p 2.34( 4.35%)d50.44( 93.79%) 81. (0.00001) RY*( 6) C 10 s( 1.85%)p 2.36( 4.37%)d50.69( 93.78%) 82. (0.00001) RY*( 7) C 10 s( 1.93%)p 2.23( 4.30%)d48.56( 93.77%) 83. (0.00001) RY*( 8) C 10 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 84. (0.00001) RY*( 9) C 10 s( 0.00%)p 1.00( 3.59%)d26.88( 96.41%) 85. (0.00000) RY*(10) C 10 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.37%) 86. (0.00050) RY*( 1) H 11 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0203 0.0293 -0.0293 87. (0.00006) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 88. (0.00005) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 89. (0.00000) RY*( 4) H 11 s( 0.26%)p99.99( 99.74%) 90. (0.00050) RY*( 1) H 12 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0293 -0.0203 -0.0293 91. (0.00006) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 92. (0.00005) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 93. (0.00000) RY*( 4) H 12 s( 0.26%)p99.99( 99.74%) 94. (0.00050) RY*( 1) H 13 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0293 0.0293 0.0203 95. (0.00006) RY*( 2) H 13 s( 0.00%)p 1.00(100.00%) 96. (0.00005) RY*( 3) H 13 s( 0.00%)p 1.00(100.00%) 97. (0.00000) RY*( 4) H 13 s( 0.26%)p99.99( 99.74%) 98. (0.00304) RY*( 1) C 14 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0156 0.6770 0.0153 0.6650 0.0003 0.0120 0.0031 0.1724 0.1755 -0.1957 0.0030 99. (0.00304) RY*( 2) C 14 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0087 0.3770 -0.0092 -0.3978 0.0179 0.7748 0.2009 -0.1031 0.0977 0.0030 0.1957 100. (0.00145) RY*( 3) C 14 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0070 -0.0253 0.3507 0.0253 -0.3507 0.0253 -0.3507 -0.0760 -0.0760 0.0760 0.0000 0.0000 101. (0.00027) RY*( 4) C 14 s( 36.89%)p 1.64( 60.47%)d 0.07( 2.65%) 0.0000 0.0160 0.5763 0.1910 0.0195 -0.4485 -0.0195 0.4485 -0.0195 0.4485 -0.0939 -0.0939 0.0939 0.0000 0.0000 102. (0.00001) RY*( 5) C 14 s( 1.86%)p 2.34( 4.35%)d50.44( 93.79%) 103. (0.00001) RY*( 6) C 14 s( 1.85%)p 2.36( 4.37%)d50.69( 93.78%) 104. (0.00001) RY*( 7) C 14 s( 1.93%)p 2.23( 4.30%)d48.56( 93.77%) 105. (0.00001) RY*( 8) C 14 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 106. (0.00001) RY*( 9) C 14 s( 0.00%)p 1.00( 3.59%)d26.88( 96.41%) 107. (0.00000) RY*(10) C 14 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.37%) 108. (0.00050) RY*( 1) H 15 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0293 -0.0293 0.0203 109. (0.00006) RY*( 2) H 15 s( 0.00%)p 1.00(100.00%) 110. (0.00005) RY*( 3) H 15 s( 0.00%)p 1.00(100.00%) 111. (0.00000) RY*( 4) H 15 s( 0.26%)p99.99( 99.74%) 112. (0.00050) RY*( 1) H 16 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0203 -0.0293 -0.0293 113. (0.00006) RY*( 2) H 16 s( 0.00%)p 1.00(100.00%) 114. (0.00005) RY*( 3) H 16 s( 0.00%)p 1.00(100.00%) 115. (0.00000) RY*( 4) H 16 s( 0.26%)p99.99( 99.74%) 116. (0.00050) RY*( 1) H 17 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0293 0.0203 -0.0293 117. (0.00006) RY*( 2) H 17 s( 0.00%)p 1.00(100.00%) 118. (0.00005) RY*( 3) H 17 s( 0.00%)p 1.00(100.00%) 119. (0.00000) RY*( 4) H 17 s( 0.26%)p99.99( 99.74%) 120. (0.01803) BD*( 1) N 1 - C 2 ( 33.65%) 0.5801* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0007 0.0000 -0.4999 0.0001 -0.4999 0.0001 -0.4999 0.0001 -0.0103 -0.0103 -0.0103 0.0000 0.0000 ( 66.35%) -0.8146* C 2 s( 20.77%)p 3.81( 79.07%)d 0.01( 0.16%) -0.0003 -0.4551 0.0237 -0.0026 0.5129 0.0218 0.5129 0.0218 0.5129 0.0218 -0.0234 -0.0234 -0.0234 0.0000 0.0000 121. (0.01803) BD*( 1) N 1 - C 6 ( 33.65%) 0.5801* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 -0.4999 0.0001 -0.4999 0.0001 0.4999 -0.0001 0.0103 -0.0103 -0.0103 0.0000 0.0000 ( 66.35%) -0.8146* C 6 s( 20.77%)p 3.81( 79.07%)d 0.01( 0.16%) 0.0003 0.4551 -0.0237 0.0026 0.5129 0.0218 0.5129 0.0218 -0.5129 -0.0218 0.0234 -0.0234 -0.0234 0.0000 0.0000 122. (0.01803) BD*( 1) N 1 - C 10 ( 33.65%) 0.5801* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 -0.4999 0.0001 0.4999 -0.0001 -0.4999 0.0001 -0.0103 0.0103 -0.0103 0.0000 0.0000 ( 66.35%) -0.8146* C 10 s( 20.77%)p 3.81( 79.07%)d 0.01( 0.16%) 0.0003 0.4551 -0.0237 0.0026 0.5129 0.0218 -0.5129 -0.0218 0.5129 0.0218 -0.0234 0.0234 -0.0234 0.0000 0.0000 123. (0.01803) BD*( 1) N 1 - C 14 ( 33.65%) 0.5801* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0007 0.0000 -0.4999 0.0001 0.4999 -0.0001 0.4999 -0.0001 0.0103 0.0103 -0.0103 0.0000 0.0000 ( 66.35%) -0.8146* C 14 s( 20.77%)p 3.81( 79.07%)d 0.01( 0.16%) -0.0003 -0.4551 0.0237 -0.0026 0.5129 0.0218 -0.5129 -0.0218 -0.5129 -0.0218 0.0234 0.0234 -0.0234 0.0000 0.0000 124. (0.00458) BD*( 1) C 2 - H 3 ( 36.53%) 0.6044* C 2 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.4843 -0.0069 -0.4843 -0.0069 0.5152 -0.0246 -0.0104 0.0141 0.0141 0.0000 -0.0040 ( 63.47%) -0.7967* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 0.0146 -0.0101 125. (0.00458) BD*( 1) C 2 - H 4 ( 36.53%) 0.6044* C 2 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.5152 -0.0246 -0.4843 -0.0069 -0.4843 -0.0069 0.0141 0.0141 -0.0104 -0.0035 0.0020 ( 63.47%) -0.7967* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0101 0.0146 0.0146 126. (0.00458) BD*( 1) C 2 - H 5 ( 36.53%) 0.6044* C 2 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.4843 -0.0069 0.5152 -0.0246 -0.4843 -0.0069 0.0141 -0.0104 0.0141 0.0035 0.0020 ( 63.47%) -0.7967* H 5 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 -0.0101 0.0146 127. (0.00458) BD*( 1) C 6 - H 7 ( 36.53%) 0.6044* C 6 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.4843 -0.0069 0.5152 -0.0246 0.4843 0.0069 -0.0141 -0.0104 0.0141 -0.0035 -0.0020 ( 63.47%) -0.7967* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 -0.0101 -0.0146 128. (0.00458) BD*( 1) C 6 - H 8 ( 36.53%) 0.6044* C 6 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.4843 -0.0069 -0.4843 -0.0069 -0.5152 0.0246 0.0104 0.0141 0.0141 0.0000 0.0040 ( 63.47%) -0.7967* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 0.0146 0.0101 129. (0.00458) BD*( 1) C 6 - H 9 ( 36.53%) 0.6044* C 6 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.5152 -0.0246 -0.4843 -0.0069 0.4843 0.0069 -0.0141 0.0141 -0.0104 0.0035 -0.0020 ( 63.47%) -0.7967* H 9 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0101 0.0146 -0.0146 130. (0.00458) BD*( 1) C 10 - H 11 ( 36.53%) 0.6044* C 10 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.5152 0.0246 -0.4843 -0.0069 0.4843 0.0069 -0.0141 0.0141 0.0104 -0.0035 0.0020 ( 63.47%) -0.7967* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0101 0.0146 -0.0146 131. (0.00458) BD*( 1) C 10 - H 12 ( 36.53%) 0.6044* C 10 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.4843 -0.0069 -0.5152 0.0246 -0.4843 -0.0069 0.0141 0.0104 0.0141 -0.0035 -0.0020 ( 63.47%) -0.7967* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 0.0101 0.0146 132. (0.00458) BD*( 1) C 10 - H 13 ( 36.53%) 0.6044* C 10 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.4843 -0.0069 0.4843 0.0069 0.5152 -0.0246 -0.0104 -0.0141 0.0141 0.0000 0.0040 ( 63.47%) -0.7967* H 13 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 -0.0146 -0.0101 133. (0.00458) BD*( 1) C 14 - H 15 ( 36.53%) 0.6044* C 14 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.4843 -0.0069 0.4843 0.0069 -0.5152 0.0246 0.0104 -0.0141 0.0141 0.0000 -0.0040 ( 63.47%) -0.7967* H 15 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 -0.0146 0.0101 134. (0.00458) BD*( 1) C 14 - H 16 ( 36.53%) 0.6044* C 14 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.5152 0.0246 -0.4843 -0.0069 -0.4843 -0.0069 0.0141 0.0141 0.0104 0.0035 -0.0020 ( 63.47%) -0.7967* H 16 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0101 0.0146 0.0146 135. (0.00458) BD*( 1) C 14 - H 17 ( 36.53%) 0.6044* C 14 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.4843 -0.0069 -0.5152 0.0246 0.4843 0.0069 -0.0141 0.0104 0.0141 0.0035 0.0020 ( 63.47%) -0.7967* H 17 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 0.0101 -0.0146 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== None exceeding thresholds Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) N 1 - C 2 / 55. RY*( 2) C 6 1.28 1.60 0.040 1. BD ( 1) N 1 - C 2 / 76. RY*( 1) C 10 0.94 1.60 0.035 1. BD ( 1) N 1 - C 2 / 98. RY*( 1) C 14 0.98 1.60 0.035 1. BD ( 1) N 1 - C 2 /121. BD*( 1) N 1 - C 6 0.66 0.97 0.023 1. BD ( 1) N 1 - C 2 /122. BD*( 1) N 1 - C 10 0.66 0.97 0.023 1. BD ( 1) N 1 - C 2 /123. BD*( 1) N 1 - C 14 0.66 0.97 0.023 1. BD ( 1) N 1 - C 2 /128. BD*( 1) C 6 - H 8 1.08 1.18 0.032 1. BD ( 1) N 1 - C 2 /131. BD*( 1) C 10 - H 12 1.08 1.18 0.032 1. BD ( 1) N 1 - C 2 /134. BD*( 1) C 14 - H 16 1.08 1.18 0.032 2. BD ( 1) N 1 - C 6 / 33. RY*( 2) C 2 1.28 1.60 0.040 2. BD ( 1) N 1 - C 6 / 76. RY*( 1) C 10 0.98 1.60 0.035 2. BD ( 1) N 1 - C 6 / 98. RY*( 1) C 14 0.94 1.60 0.035 2. BD ( 1) N 1 - C 6 /120. BD*( 1) N 1 - C 2 0.66 0.97 0.023 2. BD ( 1) N 1 - C 6 /122. BD*( 1) N 1 - C 10 0.66 0.97 0.023 2. BD ( 1) N 1 - C 6 /123. BD*( 1) N 1 - C 14 0.66 0.97 0.023 2. BD ( 1) N 1 - C 6 /124. BD*( 1) C 2 - H 3 1.08 1.18 0.032 2. BD ( 1) N 1 - C 6 /130. BD*( 1) C 10 - H 11 1.08 1.18 0.032 2. BD ( 1) N 1 - C 6 /135. BD*( 1) C 14 - H 17 1.08 1.18 0.032 3. BD ( 1) N 1 - C 10 / 32. RY*( 1) C 2 0.94 1.60 0.035 3. BD ( 1) N 1 - C 10 / 54. RY*( 1) C 6 0.98 1.60 0.035 3. BD ( 1) N 1 - C 10 / 99. RY*( 2) C 14 1.28 1.60 0.040 3. BD ( 1) N 1 - C 10 /120. BD*( 1) N 1 - C 2 0.66 0.97 0.023 3. BD ( 1) N 1 - C 10 /121. BD*( 1) N 1 - C 6 0.66 0.97 0.023 3. BD ( 1) N 1 - C 10 /123. BD*( 1) N 1 - C 14 0.66 0.97 0.023 3. BD ( 1) N 1 - C 10 /126. BD*( 1) C 2 - H 5 1.08 1.18 0.032 3. BD ( 1) N 1 - C 10 /129. BD*( 1) C 6 - H 9 1.08 1.18 0.032 3. BD ( 1) N 1 - C 10 /133. BD*( 1) C 14 - H 15 1.08 1.18 0.032 4. BD ( 1) N 1 - C 14 / 32. RY*( 1) C 2 0.98 1.60 0.035 4. BD ( 1) N 1 - C 14 / 54. RY*( 1) C 6 0.94 1.60 0.035 4. BD ( 1) N 1 - C 14 / 77. RY*( 2) C 10 1.28 1.60 0.040 4. BD ( 1) N 1 - C 14 /120. BD*( 1) N 1 - C 2 0.66 0.97 0.023 4. BD ( 1) N 1 - C 14 /121. BD*( 1) N 1 - C 6 0.66 0.97 0.023 4. BD ( 1) N 1 - C 14 /122. BD*( 1) N 1 - C 10 0.66 0.97 0.023 4. BD ( 1) N 1 - C 14 /125. BD*( 1) C 2 - H 4 1.08 1.18 0.032 4. BD ( 1) N 1 - C 14 /127. BD*( 1) C 6 - H 7 1.08 1.18 0.032 4. BD ( 1) N 1 - C 14 /132. BD*( 1) C 10 - H 13 1.08 1.18 0.032 5. BD ( 1) C 2 - H 3 /121. BD*( 1) N 1 - C 6 2.62 0.77 0.040 6. BD ( 1) C 2 - H 4 /123. BD*( 1) N 1 - C 14 2.62 0.77 0.040 7. BD ( 1) C 2 - H 5 /122. BD*( 1) N 1 - C 10 2.62 0.77 0.040 8. BD ( 1) C 6 - H 7 /123. BD*( 1) N 1 - C 14 2.62 0.77 0.040 9. BD ( 1) C 6 - H 8 /120. BD*( 1) N 1 - C 2 2.62 0.77 0.040 10. BD ( 1) C 6 - H 9 /122. BD*( 1) N 1 - C 10 2.62 0.77 0.040 11. BD ( 1) C 10 - H 11 /121. BD*( 1) N 1 - C 6 2.62 0.77 0.040 12. BD ( 1) C 10 - H 12 /120. BD*( 1) N 1 - C 2 2.62 0.77 0.040 13. BD ( 1) C 10 - H 13 /123. BD*( 1) N 1 - C 14 2.62 0.77 0.040 14. BD ( 1) C 14 - H 15 /122. BD*( 1) N 1 - C 10 2.62 0.77 0.040 15. BD ( 1) C 14 - H 16 /120. BD*( 1) N 1 - C 2 2.62 0.77 0.040 16. BD ( 1) C 14 - H 17 /121. BD*( 1) N 1 - C 6 2.62 0.77 0.040 17. CR ( 1) N 1 / 34. RY*( 3) C 2 0.77 15.39 0.097 17. CR ( 1) N 1 / 56. RY*( 3) C 6 0.77 15.39 0.097 17. CR ( 1) N 1 / 78. RY*( 3) C 10 0.77 15.39 0.097 17. CR ( 1) N 1 /100. RY*( 3) C 14 0.77 15.39 0.097 18. CR ( 1) C 2 / 42. RY*( 1) H 3 0.53 10.76 0.067 18. CR ( 1) C 2 / 46. RY*( 1) H 4 0.53 10.76 0.067 18. CR ( 1) C 2 / 50. RY*( 1) H 5 0.53 10.76 0.067 19. CR ( 1) C 6 / 64. RY*( 1) H 7 0.53 10.76 0.067 19. CR ( 1) C 6 / 68. RY*( 1) H 8 0.53 10.76 0.067 19. CR ( 1) C 6 / 72. RY*( 1) H 9 0.53 10.76 0.067 20. CR ( 1) C 10 / 86. RY*( 1) H 11 0.53 10.76 0.067 20. CR ( 1) C 10 / 90. RY*( 1) H 12 0.53 10.76 0.067 20. CR ( 1) C 10 / 94. RY*( 1) H 13 0.53 10.76 0.067 21. CR ( 1) C 14 /108. RY*( 1) H 15 0.53 10.76 0.067 21. CR ( 1) C 14 /112. RY*( 1) H 16 0.53 10.76 0.067 21. CR ( 1) C 14 /116. RY*( 1) H 17 0.53 10.76 0.067 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12N) 1. BD ( 1) N 1 - C 2 1.98453 -0.90678 55(v),128(v),131(v),134(v) 98(v),76(v),121(g),122(g) 123(g) 2. BD ( 1) N 1 - C 6 1.98453 -0.90678 33(v),124(v),130(v),135(v) 76(v),98(v),120(g),122(g) 123(g) 3. BD ( 1) N 1 - C 10 1.98453 -0.90678 99(v),126(v),129(v),133(v) 54(v),32(v),120(g),121(g) 123(g) 4. BD ( 1) N 1 - C 14 1.98453 -0.90678 77(v),125(v),127(v),132(v) 32(v),54(v),120(g),121(g) 122(g) 5. BD ( 1) C 2 - H 3 1.99118 -0.71141 121(v) 6. BD ( 1) C 2 - H 4 1.99118 -0.71141 123(v) 7. BD ( 1) C 2 - H 5 1.99118 -0.71141 122(v) 8. BD ( 1) C 6 - H 7 1.99118 -0.71141 123(v) 9. BD ( 1) C 6 - H 8 1.99118 -0.71141 120(v) 10. BD ( 1) C 6 - H 9 1.99118 -0.71141 122(v) 11. BD ( 1) C 10 - H 11 1.99118 -0.71141 121(v) 12. BD ( 1) C 10 - H 12 1.99118 -0.71141 120(v) 13. BD ( 1) C 10 - H 13 1.99118 -0.71141 123(v) 14. BD ( 1) C 14 - H 15 1.99118 -0.71141 122(v) 15. BD ( 1) C 14 - H 16 1.99118 -0.71141 120(v) 16. BD ( 1) C 14 - H 17 1.99118 -0.71141 121(v) 17. CR ( 1) N 1 1.99950 -14.47989 34(v),56(v),78(v),100(v) 18. CR ( 1) C 2 1.99946 -10.29155 42(v),46(v),50(v) 19. CR ( 1) C 6 1.99946 -10.29155 64(v),68(v),72(v) 20. CR ( 1) C 10 1.99946 -10.29155 86(v),90(v),94(v) 21. CR ( 1) C 14 1.99946 -10.29155 108(v),112(v),116(v) 22. RY*( 1) N 1 0.00070 1.71269 23. RY*( 2) N 1 0.00070 1.71269 24. RY*( 3) N 1 0.00062 1.57212 25. RY*( 4) N 1 0.00058 2.12483 26. RY*( 5) N 1 0.00058 2.12483 27. RY*( 6) N 1 0.00058 2.12483 28. RY*( 7) N 1 0.00022 0.78917 29. RY*( 8) N 1 0.00022 0.78917 30. RY*( 9) N 1 0.00022 0.78917 31. RY*( 10) N 1 0.00000 3.84424 32. RY*( 1) C 2 0.00304 0.69097 33. RY*( 2) C 2 0.00304 0.69097 34. RY*( 3) C 2 0.00145 0.91444 35. RY*( 4) C 2 0.00027 0.83201 36. RY*( 5) C 2 0.00001 2.16122 37. RY*( 6) C 2 0.00001 2.16112 38. RY*( 7) C 2 0.00001 2.15985 39. RY*( 8) C 2 0.00001 1.83148 40. RY*( 9) C 2 0.00001 1.83147 41. RY*( 10) C 2 0.00000 3.88492 42. RY*( 1) H 3 0.00050 0.46986 43. RY*( 2) H 3 0.00006 2.17025 44. RY*( 3) H 3 0.00005 2.15979 45. RY*( 4) H 3 0.00000 2.77203 46. RY*( 1) H 4 0.00050 0.46986 47. RY*( 2) H 4 0.00006 2.17025 48. RY*( 3) H 4 0.00005 2.15979 49. RY*( 4) H 4 0.00000 2.77203 50. RY*( 1) H 5 0.00050 0.46986 51. RY*( 2) H 5 0.00006 2.17025 52. RY*( 3) H 5 0.00005 2.15979 53. RY*( 4) H 5 0.00000 2.77203 54. RY*( 1) C 6 0.00304 0.69097 55. RY*( 2) C 6 0.00304 0.69097 56. RY*( 3) C 6 0.00145 0.91444 57. RY*( 4) C 6 0.00027 0.83201 58. RY*( 5) C 6 0.00001 2.16122 59. RY*( 6) C 6 0.00001 2.16112 60. RY*( 7) C 6 0.00001 2.15985 61. RY*( 8) C 6 0.00001 1.83148 62. RY*( 9) C 6 0.00001 1.83147 63. RY*( 10) C 6 0.00000 3.88492 64. RY*( 1) H 7 0.00050 0.46986 65. RY*( 2) H 7 0.00006 2.17025 66. RY*( 3) H 7 0.00005 2.15979 67. RY*( 4) H 7 0.00000 2.77203 68. RY*( 1) H 8 0.00050 0.46986 69. RY*( 2) H 8 0.00006 2.17025 70. RY*( 3) H 8 0.00005 2.15979 71. RY*( 4) H 8 0.00000 2.77203 72. RY*( 1) H 9 0.00050 0.46986 73. RY*( 2) H 9 0.00006 2.17025 74. RY*( 3) H 9 0.00005 2.15979 75. RY*( 4) H 9 0.00000 2.77203 76. RY*( 1) C 10 0.00304 0.69097 77. RY*( 2) C 10 0.00304 0.69097 78. RY*( 3) C 10 0.00145 0.91444 79. RY*( 4) C 10 0.00027 0.83201 80. RY*( 5) C 10 0.00001 2.16122 81. RY*( 6) C 10 0.00001 2.16112 82. RY*( 7) C 10 0.00001 2.15985 83. RY*( 8) C 10 0.00001 1.83148 84. RY*( 9) C 10 0.00001 1.83147 85. RY*( 10) C 10 0.00000 3.88492 86. RY*( 1) H 11 0.00050 0.46986 87. RY*( 2) H 11 0.00006 2.17025 88. RY*( 3) H 11 0.00005 2.15979 89. RY*( 4) H 11 0.00000 2.77203 90. RY*( 1) H 12 0.00050 0.46986 91. RY*( 2) H 12 0.00006 2.17025 92. RY*( 3) H 12 0.00005 2.15979 93. RY*( 4) H 12 0.00000 2.77203 94. RY*( 1) H 13 0.00050 0.46986 95. RY*( 2) H 13 0.00006 2.17025 96. RY*( 3) H 13 0.00005 2.15979 97. RY*( 4) H 13 0.00000 2.77203 98. RY*( 1) C 14 0.00304 0.69097 99. RY*( 2) C 14 0.00304 0.69097 100. RY*( 3) C 14 0.00145 0.91444 101. RY*( 4) C 14 0.00027 0.83201 102. RY*( 5) C 14 0.00001 2.16122 103. RY*( 6) C 14 0.00001 2.16112 104. RY*( 7) C 14 0.00001 2.15985 105. RY*( 8) C 14 0.00001 1.83148 106. RY*( 9) C 14 0.00001 1.83147 107. RY*( 10) C 14 0.00000 3.88492 108. RY*( 1) H 15 0.00050 0.46986 109. RY*( 2) H 15 0.00006 2.17025 110. RY*( 3) H 15 0.00005 2.15979 111. RY*( 4) H 15 0.00000 2.77203 112. RY*( 1) H 16 0.00050 0.46986 113. RY*( 2) H 16 0.00006 2.17025 114. RY*( 3) H 16 0.00005 2.15979 115. RY*( 4) H 16 0.00000 2.77203 116. RY*( 1) H 17 0.00050 0.46986 117. RY*( 2) H 17 0.00006 2.17025 118. RY*( 3) H 17 0.00005 2.15979 119. RY*( 4) H 17 0.00000 2.77203 120. BD*( 1) N 1 - C 2 0.01803 0.06144 121. BD*( 1) N 1 - C 6 0.01803 0.06144 122. BD*( 1) N 1 - C 10 0.01803 0.06144 123. BD*( 1) N 1 - C 14 0.01803 0.06144 124. BD*( 1) C 2 - H 3 0.00458 0.27779 125. BD*( 1) C 2 - H 4 0.00458 0.27779 126. BD*( 1) C 2 - H 5 0.00458 0.27779 127. BD*( 1) C 6 - H 7 0.00458 0.27779 128. BD*( 1) C 6 - H 8 0.00458 0.27779 129. BD*( 1) C 6 - H 9 0.00458 0.27779 130. BD*( 1) C 10 - H 11 0.00458 0.27779 131. BD*( 1) C 10 - H 12 0.00458 0.27779 132. BD*( 1) C 10 - H 13 0.00458 0.27779 133. BD*( 1) C 14 - H 15 0.00458 0.27779 134. BD*( 1) C 14 - H 16 0.00458 0.27779 135. BD*( 1) C 14 - H 17 0.00458 0.27779 ------------------------------- Total Lewis 41.82969 ( 99.5945%) Valence non-Lewis 0.12712 ( 0.3027%) Rydberg non-Lewis 0.04319 ( 0.1028%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 1.00000 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 --- -0.0005 0.0001 0.0007 35.2977 35.2977 35.2977 Low frequencies --- 217.4078 316.4871 316.4871 Diagonal vibrational polarizability: 1.3870405 1.3870405 1.3870405 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 A2 T1 T1 Frequencies -- 217.4078 316.4089 316.4089 Red. masses -- 1.0078 1.0333 1.0333 Frc consts -- 0.0281 0.0610 0.0610 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.02 0.00 -0.02 0.00 0.02 -0.02 3 1 -0.20 0.20 0.00 0.21 -0.21 -0.03 -0.21 0.22 -0.03 4 1 0.00 -0.20 0.20 0.03 0.21 -0.21 0.00 -0.18 0.18 5 1 0.20 0.00 -0.20 -0.18 0.00 0.18 0.21 0.03 -0.22 6 6 0.00 0.00 0.00 0.02 0.00 0.02 0.00 0.02 0.02 7 1 -0.20 0.00 -0.20 -0.18 0.00 -0.18 0.21 0.03 0.22 8 1 0.20 -0.20 0.00 0.21 -0.21 0.03 -0.21 0.22 0.03 9 1 0.00 0.20 0.20 0.03 0.21 0.21 0.00 -0.18 -0.18 10 6 0.00 0.00 0.00 -0.02 0.00 0.02 0.00 -0.02 -0.02 11 1 0.00 -0.20 -0.20 -0.03 0.21 0.22 0.00 0.18 0.18 12 1 -0.20 0.00 0.20 0.18 0.00 -0.18 0.21 -0.03 -0.21 13 1 0.20 0.20 0.00 -0.22 -0.21 0.03 -0.21 -0.21 -0.03 14 6 0.00 0.00 0.00 -0.02 0.00 -0.02 0.00 -0.02 0.02 15 1 -0.20 -0.20 0.00 -0.22 -0.21 -0.03 -0.21 -0.21 0.03 16 1 0.00 0.20 -0.20 -0.03 0.21 -0.22 0.00 0.18 -0.18 17 1 0.20 0.00 0.20 0.18 0.00 0.18 0.21 -0.03 0.21 4 5 6 T1 E E Frequencies -- 316.4089 363.4019 363.4019 Red. masses -- 1.0333 2.3581 2.3581 Frc consts -- 0.0610 0.1835 0.1835 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.02 0.02 0.00 -0.12 0.13 -0.01 -0.08 -0.07 0.14 3 1 0.18 -0.18 0.00 -0.17 0.17 -0.01 0.00 0.01 0.30 4 1 -0.03 0.21 -0.21 -0.25 0.09 -0.10 -0.16 -0.15 0.14 5 1 -0.21 0.03 0.21 -0.07 0.26 0.08 -0.15 -0.14 0.15 6 6 0.02 -0.02 0.00 0.12 -0.13 -0.01 0.08 0.07 0.14 7 1 0.22 -0.03 0.21 0.07 -0.26 0.08 0.15 0.14 0.15 8 1 -0.18 0.18 0.00 0.17 -0.17 -0.01 0.00 -0.01 0.30 9 1 0.03 -0.22 -0.21 0.25 -0.09 -0.10 0.16 0.15 0.14 10 6 -0.02 -0.02 0.00 0.12 0.13 0.01 0.08 -0.07 -0.14 11 1 -0.03 -0.22 -0.21 0.25 0.09 0.10 0.16 -0.15 -0.14 12 1 -0.22 -0.03 0.21 0.07 0.26 -0.08 0.15 -0.14 -0.15 13 1 0.18 0.18 0.00 0.17 0.17 0.01 0.00 0.01 -0.30 14 6 0.02 0.02 0.00 -0.12 -0.13 0.01 -0.08 0.07 -0.14 15 1 -0.18 -0.18 0.00 -0.17 -0.17 0.01 0.00 -0.01 -0.30 16 1 0.03 0.21 -0.21 -0.25 -0.09 0.10 -0.16 0.15 -0.14 17 1 0.22 0.03 0.21 -0.07 -0.26 -0.08 -0.15 0.14 -0.15 7 8 9 T2 T2 T2 Frequencies -- 457.6541 457.6541 457.6541 Red. masses -- 2.3737 2.3737 2.3737 Frc consts -- 0.2929 0.2929 0.2929 IR Inten -- 0.2643 0.2643 0.2643 Atom AN X Y Z X Y Z X Y Z 1 7 0.02 0.15 -0.01 0.15 -0.02 -0.01 0.01 0.01 0.15 2 6 0.10 -0.02 0.12 -0.04 0.11 0.10 0.12 0.11 0.00 3 1 0.21 -0.01 0.24 -0.05 0.21 0.18 0.02 0.01 -0.19 4 1 0.15 -0.05 0.21 -0.25 0.00 -0.02 0.21 0.21 -0.01 5 1 -0.02 -0.22 0.03 -0.04 0.22 0.21 0.21 0.19 -0.02 6 6 0.12 0.00 -0.12 -0.03 0.12 -0.10 -0.10 -0.11 -0.04 7 1 0.02 -0.18 -0.03 -0.02 0.23 -0.21 -0.21 -0.21 -0.04 8 1 0.21 0.00 -0.20 -0.05 0.21 -0.17 0.01 0.00 -0.25 9 1 0.19 -0.01 -0.21 -0.23 0.02 0.02 -0.19 -0.21 -0.05 10 6 -0.12 -0.02 -0.10 -0.01 -0.10 0.12 0.10 -0.12 -0.02 11 1 -0.24 -0.01 -0.21 -0.21 0.00 0.03 0.17 -0.21 -0.05 12 1 -0.03 -0.22 0.02 -0.04 -0.17 0.21 0.21 -0.23 -0.02 13 1 -0.21 -0.05 -0.16 0.00 -0.21 0.23 -0.01 -0.02 -0.23 14 6 -0.10 -0.04 0.10 0.00 -0.11 -0.12 -0.12 0.10 -0.02 15 1 -0.21 -0.05 0.20 0.00 -0.21 -0.21 -0.03 -0.01 -0.21 16 1 -0.20 -0.05 0.21 -0.19 -0.01 -0.03 -0.23 0.21 -0.01 17 1 0.01 -0.26 -0.01 -0.02 -0.18 -0.21 -0.21 0.17 -0.04 10 11 12 A1 T2 T2 Frequencies -- 735.6151 942.8960 942.8960 Red. masses -- 4.0398 2.6896 2.6896 Frc consts -- 1.2880 1.4089 1.4089 IR Inten -- 0.0000 21.4270 21.4270 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.05 0.08 0.22 0.02 0.22 -0.08 2 6 -0.15 -0.15 -0.15 -0.13 -0.13 -0.09 -0.06 -0.01 -0.09 3 1 -0.15 -0.15 -0.13 -0.19 -0.20 -0.21 0.16 0.06 0.19 4 1 -0.13 -0.15 -0.15 0.04 0.02 -0.05 0.03 -0.08 0.08 5 1 -0.15 -0.13 -0.15 0.00 0.00 -0.09 -0.25 -0.29 -0.19 6 6 0.15 0.15 -0.15 0.05 0.06 0.02 -0.13 -0.08 0.12 7 1 0.15 0.13 -0.15 -0.16 -0.15 0.02 -0.18 -0.22 0.22 8 1 0.15 0.15 -0.13 0.23 0.22 -0.30 0.00 -0.11 0.01 9 1 0.13 0.15 -0.15 -0.11 -0.14 -0.01 0.09 -0.02 -0.05 10 6 0.15 -0.15 0.15 -0.07 0.10 -0.03 0.13 -0.06 0.10 11 1 0.13 -0.15 0.15 -0.01 -0.04 -0.11 -0.13 0.02 -0.09 12 1 0.15 -0.13 0.15 0.15 -0.19 0.06 0.18 -0.24 0.23 13 1 0.15 -0.15 0.13 -0.24 0.18 -0.27 0.00 -0.12 0.03 14 6 -0.15 0.15 0.15 0.12 -0.08 -0.05 0.05 0.01 -0.07 15 1 -0.15 0.15 0.13 0.17 -0.24 -0.25 -0.17 0.04 0.17 16 1 -0.13 0.15 0.15 -0.17 0.12 0.05 -0.07 -0.05 0.11 17 1 -0.15 0.13 0.15 -0.01 -0.03 -0.13 0.24 -0.30 -0.21 13 14 15 T2 T1 T1 Frequencies -- 942.8960 1080.3132 1080.3132 Red. masses -- 2.6896 1.1939 1.1939 Frc consts -- 1.4089 0.8209 0.8209 IR Inten -- 21.4270 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 0.23 -0.04 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.07 -0.08 0.00 -0.05 0.05 0.05 0.00 -0.05 3 1 0.00 0.13 0.12 -0.22 -0.11 -0.23 0.11 0.22 0.23 4 1 -0.30 -0.23 -0.23 0.00 0.11 -0.11 -0.23 -0.22 -0.11 5 1 -0.01 0.11 0.13 0.22 0.23 0.11 -0.11 0.00 0.11 6 6 -0.04 -0.11 0.09 0.00 -0.05 -0.05 0.05 0.00 0.05 7 1 0.02 0.14 -0.11 0.22 0.23 -0.11 -0.11 0.00 -0.11 8 1 -0.09 0.05 -0.02 -0.22 -0.11 0.23 0.11 0.22 -0.23 9 1 -0.27 -0.20 0.24 0.00 0.11 0.11 -0.23 -0.22 0.11 10 6 -0.04 0.09 -0.11 0.00 0.05 0.05 -0.05 0.00 0.05 11 1 -0.28 0.24 -0.20 0.00 -0.11 -0.11 0.23 -0.22 0.11 12 1 -0.08 -0.03 0.06 0.22 -0.23 0.11 0.11 0.00 -0.11 13 1 0.02 -0.12 0.15 -0.22 0.11 -0.23 -0.11 0.22 -0.23 14 6 -0.07 0.12 0.12 0.00 0.05 -0.05 -0.05 0.00 -0.05 15 1 -0.06 -0.04 -0.05 -0.22 0.11 0.23 -0.11 0.22 0.23 16 1 -0.24 0.21 0.21 0.00 -0.11 0.11 0.23 -0.22 -0.11 17 1 -0.05 -0.06 -0.05 0.22 -0.23 -0.11 0.11 0.00 0.11 16 17 18 T1 E E Frequencies -- 1080.3132 1187.7572 1187.7572 Red. masses -- 1.1939 1.3018 1.3018 Frc consts -- 0.8209 1.0820 1.0820 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.05 -0.05 0.00 -0.04 -0.03 0.07 -0.06 0.06 0.00 3 1 -0.11 0.11 0.00 -0.19 -0.20 -0.25 0.12 -0.10 0.01 4 1 -0.23 -0.11 -0.22 0.13 0.20 0.01 0.21 0.10 0.22 5 1 0.11 0.23 0.22 0.19 0.11 -0.01 -0.12 -0.22 -0.22 6 6 -0.05 0.05 0.00 0.04 0.03 0.07 0.06 -0.06 0.00 7 1 -0.11 -0.23 0.22 -0.19 -0.11 -0.01 0.12 0.22 -0.22 8 1 0.11 -0.11 0.00 0.19 0.20 -0.25 -0.12 0.10 0.01 9 1 0.23 0.11 -0.22 -0.13 -0.20 0.01 -0.21 -0.10 0.22 10 6 0.05 0.05 0.00 0.04 -0.03 -0.07 0.06 0.06 0.00 11 1 -0.23 0.11 -0.22 -0.13 0.20 -0.01 -0.21 0.10 -0.22 12 1 0.11 -0.23 0.22 -0.19 0.11 0.01 0.12 -0.22 0.22 13 1 -0.11 -0.11 0.00 0.19 -0.20 0.25 -0.12 -0.10 -0.01 14 6 -0.05 -0.05 0.00 -0.04 0.03 -0.07 -0.06 -0.06 0.00 15 1 0.11 0.11 0.00 -0.19 0.20 0.25 0.12 0.10 -0.01 16 1 0.23 -0.11 -0.22 0.13 -0.20 -0.01 0.21 -0.10 -0.22 17 1 -0.11 0.23 0.22 0.19 -0.11 0.01 -0.12 0.22 0.22 19 20 21 T2 T2 T2 Frequencies -- 1305.6210 1305.6210 1305.6210 Red. masses -- 2.0694 2.0694 2.0694 Frc consts -- 2.0784 2.0784 2.0784 IR Inten -- 1.0704 1.0704 1.0704 Atom AN X Y Z X Y Z X Y Z 1 7 -0.02 -0.14 0.17 -0.14 0.14 0.10 0.18 0.10 0.10 2 6 0.01 0.07 -0.08 0.07 -0.06 -0.04 -0.06 -0.03 -0.03 3 1 0.27 0.11 0.22 -0.10 0.26 0.10 0.03 -0.07 0.02 4 1 -0.03 -0.23 0.18 -0.21 -0.17 -0.22 0.13 0.07 0.07 5 1 -0.29 -0.19 -0.04 -0.03 0.15 0.28 0.03 0.02 -0.07 6 6 -0.01 0.05 -0.06 0.06 -0.07 -0.05 -0.08 -0.04 -0.06 7 1 0.05 -0.09 0.14 0.18 0.21 -0.22 0.22 0.07 0.13 8 1 0.00 -0.16 0.13 -0.27 0.09 0.11 -0.12 -0.22 0.17 9 1 0.07 0.11 -0.07 -0.15 0.04 0.28 0.18 0.26 -0.02 10 6 0.03 0.05 -0.07 0.06 -0.06 -0.06 -0.08 -0.06 -0.04 11 1 -0.11 0.14 -0.10 -0.13 0.25 0.07 0.18 -0.02 0.26 12 1 -0.06 -0.10 0.18 -0.26 0.14 0.05 -0.12 0.17 -0.22 13 1 -0.01 -0.20 0.14 0.18 -0.17 0.18 0.22 0.13 0.08 14 6 0.01 0.07 -0.08 0.04 -0.05 -0.03 -0.09 -0.05 -0.05 15 1 -0.28 0.08 0.21 0.02 -0.01 0.03 0.07 0.28 0.12 16 1 -0.01 -0.20 0.21 -0.07 0.05 -0.01 0.23 -0.21 -0.21 17 1 0.28 -0.20 -0.08 -0.05 0.08 0.01 0.07 0.12 0.28 22 23 24 T2 T2 T2 Frequencies -- 1455.7636 1455.7636 1455.7636 Red. masses -- 1.1424 1.1424 1.1424 Frc consts -- 1.4264 1.4264 1.4264 IR Inten -- 5.9082 5.9082 5.9082 Atom AN X Y Z X Y Z X Y Z 1 7 -0.04 0.00 0.00 0.00 -0.04 0.00 0.00 0.00 -0.04 2 6 -0.02 -0.03 -0.03 -0.03 -0.03 -0.03 -0.03 -0.03 -0.02 3 1 0.09 0.12 0.22 0.14 0.11 0.26 0.10 0.10 0.23 4 1 0.21 0.09 0.09 0.26 0.11 0.14 0.24 0.13 0.10 5 1 0.09 0.22 0.12 0.11 0.25 0.11 0.13 0.24 0.10 6 6 -0.02 -0.03 0.03 -0.03 -0.03 0.03 0.03 0.03 -0.02 7 1 0.10 0.23 -0.13 0.11 0.24 -0.11 -0.13 -0.24 0.10 8 1 0.10 0.13 -0.23 0.14 0.11 -0.25 -0.10 -0.10 0.23 9 1 0.22 0.10 -0.10 0.25 0.11 -0.14 -0.24 -0.13 0.10 10 6 -0.03 0.03 -0.03 0.03 -0.02 0.03 -0.03 0.03 -0.03 11 1 0.24 -0.11 0.11 -0.22 0.09 -0.12 0.25 -0.13 0.11 12 1 0.11 -0.25 0.14 -0.09 0.21 -0.09 0.13 -0.25 0.11 13 1 0.11 -0.14 0.25 -0.12 0.09 -0.22 0.11 -0.11 0.24 14 6 -0.03 0.03 0.03 0.03 -0.02 -0.03 0.03 -0.03 -0.02 15 1 0.11 -0.14 -0.26 -0.13 0.10 0.23 -0.10 0.10 0.22 16 1 0.25 -0.11 -0.11 -0.23 0.10 0.13 -0.23 0.13 0.10 17 1 0.11 -0.26 -0.14 -0.10 0.22 0.10 -0.13 0.23 0.10 25 26 27 T1 T1 T1 Frequencies -- 1489.7891 1489.7891 1489.7891 Red. masses -- 1.0436 1.0436 1.0436 Frc consts -- 1.3647 1.3647 1.3647 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.02 -0.02 0.00 0.00 0.02 -0.02 0.02 0.00 -0.02 3 1 -0.25 0.26 0.01 0.07 -0.18 -0.13 -0.19 0.06 -0.15 4 1 0.14 0.19 -0.08 -0.01 -0.25 0.24 0.15 -0.08 0.20 5 1 -0.18 -0.15 0.06 -0.05 0.14 0.17 -0.26 0.01 0.27 6 6 -0.02 0.02 0.00 0.00 0.02 0.02 0.02 0.00 0.02 7 1 0.19 0.14 0.08 -0.05 0.15 -0.17 -0.25 0.01 -0.26 8 1 0.26 -0.25 -0.01 0.08 -0.20 0.13 -0.18 0.05 0.15 9 1 -0.15 -0.18 -0.06 -0.01 -0.25 -0.24 0.14 -0.09 -0.20 10 6 0.02 0.02 0.00 0.00 -0.02 -0.02 -0.02 0.00 0.02 11 1 0.15 -0.19 -0.07 0.01 0.25 0.26 -0.14 -0.05 -0.17 12 1 -0.19 0.15 0.07 -0.09 -0.14 0.20 0.25 -0.01 -0.24 13 1 -0.26 -0.26 0.00 0.05 0.18 -0.15 0.19 0.07 0.13 14 6 -0.02 -0.02 0.00 0.00 -0.02 0.02 -0.02 0.00 -0.02 15 1 0.25 0.25 0.00 0.06 0.19 0.15 0.20 0.08 -0.13 16 1 -0.14 0.18 -0.06 0.01 0.26 -0.27 -0.15 -0.05 0.17 17 1 0.18 -0.14 0.07 -0.08 -0.15 -0.20 0.25 -0.01 0.24 28 29 30 E E A1 Frequencies -- 1504.1255 1504.1255 1509.2514 Red. masses -- 1.0342 1.0342 1.1745 Frc consts -- 1.3786 1.3786 1.5762 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.02 0.02 0.00 0.01 0.01 -0.02 0.04 0.04 0.04 3 1 0.24 -0.26 -0.02 -0.11 -0.04 -0.17 -0.11 -0.11 -0.24 4 1 -0.13 -0.21 0.09 0.10 -0.15 0.24 -0.24 -0.11 -0.11 5 1 0.16 0.16 -0.02 -0.20 0.06 0.26 -0.11 -0.24 -0.11 6 6 0.02 -0.02 0.00 -0.01 -0.01 -0.02 -0.04 -0.04 0.04 7 1 -0.16 -0.16 -0.02 0.20 -0.06 0.26 0.11 0.24 -0.11 8 1 -0.24 0.26 -0.02 0.11 0.04 -0.17 0.11 0.11 -0.24 9 1 0.13 0.21 0.09 -0.10 0.15 0.24 0.24 0.11 -0.11 10 6 0.02 0.02 0.00 -0.01 0.01 0.02 -0.04 0.04 -0.04 11 1 0.13 -0.21 -0.09 -0.10 -0.15 -0.24 0.24 -0.11 0.11 12 1 -0.16 0.16 0.02 0.20 0.06 -0.26 0.11 -0.24 0.11 13 1 -0.24 -0.26 0.02 0.11 -0.04 0.17 0.11 -0.11 0.24 14 6 -0.02 -0.02 0.00 0.01 -0.01 0.02 0.04 -0.04 -0.04 15 1 0.24 0.26 0.02 -0.11 0.04 0.17 -0.11 0.11 0.24 16 1 -0.13 0.21 -0.09 0.10 0.15 -0.24 -0.24 0.11 0.11 17 1 0.16 -0.16 0.02 -0.20 -0.06 -0.26 -0.11 0.24 0.11 31 32 33 T2 T2 T2 Frequencies -- 1534.5889 1534.5889 1534.5889 Red. masses -- 1.0578 1.0578 1.0578 Frc consts -- 1.4676 1.4676 1.4676 IR Inten -- 53.1606 53.1606 53.1606 Atom AN X Y Z X Y Z X Y Z 1 7 -0.01 -0.04 0.03 -0.04 0.02 0.01 -0.02 -0.03 -0.04 2 6 0.00 -0.01 0.02 -0.02 0.01 0.01 0.01 0.01 0.00 3 1 0.00 0.20 0.21 0.31 -0.24 0.08 -0.04 0.01 -0.04 4 1 -0.04 0.27 -0.30 -0.22 -0.16 -0.05 0.04 -0.01 0.06 5 1 0.10 -0.17 -0.27 0.29 0.15 -0.15 -0.05 0.01 0.06 6 6 0.01 0.00 0.00 -0.01 0.02 0.00 -0.01 -0.01 -0.02 7 1 -0.11 -0.05 -0.08 0.23 0.18 0.05 0.18 -0.13 0.30 8 1 -0.12 0.09 0.04 0.28 -0.27 -0.01 0.08 0.13 -0.23 9 1 0.09 0.05 -0.04 -0.19 -0.22 -0.05 -0.10 0.22 0.31 10 6 -0.02 0.00 0.00 -0.01 0.00 0.02 0.00 -0.02 -0.01 11 1 -0.17 0.09 -0.08 -0.14 -0.07 -0.20 -0.07 0.29 0.23 12 1 0.22 -0.09 -0.15 0.22 0.02 -0.23 0.04 -0.21 0.16 13 1 0.23 0.16 0.08 0.17 0.01 0.16 0.14 0.27 -0.14 14 6 0.00 -0.02 0.01 0.00 -0.01 -0.01 -0.02 0.00 -0.01 15 1 0.11 0.27 0.17 0.13 0.04 -0.09 0.26 0.15 -0.12 16 1 -0.04 0.31 -0.27 -0.10 -0.01 0.10 -0.20 0.06 0.13 17 1 0.00 -0.22 -0.20 0.15 -0.02 0.13 0.27 -0.07 0.21 34 35 36 T2 T2 T2 Frequencies -- 3088.0879 3088.0879 3088.0879 Red. masses -- 1.0300 1.0300 1.0300 Frc consts -- 5.7873 5.7873 5.7873 IR Inten -- 1.0717 1.0717 1.0717 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.01 0.01 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 3 1 -0.15 -0.15 0.16 0.17 0.17 -0.18 0.17 0.17 -0.18 4 1 0.17 -0.16 -0.16 -0.18 0.17 0.17 -0.17 0.16 0.16 5 1 -0.15 0.16 -0.15 0.17 -0.18 0.17 0.16 -0.17 0.16 6 6 0.01 0.01 -0.01 -0.01 -0.01 0.01 0.01 0.01 -0.01 7 1 -0.15 0.16 0.15 0.18 -0.19 -0.18 -0.16 0.17 0.16 8 1 -0.15 -0.15 -0.16 0.17 0.17 0.18 -0.16 -0.16 -0.17 9 1 0.17 -0.16 0.16 -0.18 0.17 -0.17 0.17 -0.16 0.16 10 6 0.01 -0.01 0.01 0.01 -0.01 0.01 -0.01 0.01 -0.01 11 1 0.18 0.17 -0.17 0.16 0.15 -0.15 -0.17 -0.16 0.16 12 1 -0.17 -0.18 -0.17 -0.16 -0.17 -0.16 0.16 0.17 0.16 13 1 -0.17 0.17 0.18 -0.15 0.15 0.16 0.16 -0.16 -0.17 14 6 0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.01 -0.01 -0.01 15 1 -0.17 0.17 -0.18 -0.15 0.15 -0.16 -0.17 0.17 -0.18 16 1 0.19 0.18 0.18 0.16 0.15 0.15 0.17 0.16 0.16 17 1 -0.17 -0.18 0.17 -0.15 -0.16 0.15 -0.16 -0.17 0.16 37 38 39 A1 T1 T1 Frequencies -- 3095.2680 3190.1021 3190.1021 Red. masses -- 1.0322 1.1088 1.1088 Frc consts -- 5.8264 6.6481 6.6481 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.01 0.01 -0.03 0.00 0.03 0.00 0.03 -0.03 3 1 -0.16 -0.16 0.17 0.20 0.21 -0.21 -0.20 -0.19 0.21 4 1 0.17 -0.16 -0.16 0.21 -0.20 -0.19 0.01 0.00 -0.01 5 1 -0.16 0.17 -0.16 -0.01 0.01 0.00 0.20 -0.21 0.20 6 6 -0.01 -0.01 0.01 -0.03 0.00 -0.03 0.00 0.03 0.03 7 1 0.16 -0.17 -0.16 -0.01 0.00 -0.01 0.20 -0.21 -0.20 8 1 0.16 0.16 0.17 0.20 0.21 0.21 -0.20 -0.19 -0.21 9 1 -0.17 0.16 -0.16 0.21 -0.21 0.20 0.00 0.00 0.01 10 6 -0.01 0.01 -0.01 0.03 0.00 -0.03 0.00 -0.03 -0.03 11 1 -0.17 -0.16 0.16 -0.21 -0.21 0.20 0.00 -0.01 0.00 12 1 0.16 0.17 0.16 0.00 -0.01 -0.01 0.20 0.21 0.20 13 1 0.16 -0.16 -0.17 -0.19 0.20 0.21 -0.21 0.20 0.21 14 6 0.01 -0.01 -0.01 0.03 0.00 0.03 0.00 -0.03 0.03 15 1 -0.16 0.16 -0.17 -0.19 0.20 -0.21 -0.21 0.20 -0.21 16 1 0.17 0.16 0.16 -0.21 -0.20 -0.19 -0.01 -0.01 0.00 17 1 -0.16 -0.17 0.16 0.01 0.00 0.01 0.20 0.21 -0.20 40 41 42 T1 E E Frequencies -- 3190.1021 3190.9373 3190.9373 Red. masses -- 1.1088 1.1100 1.1100 Frc consts -- 6.6481 6.6590 6.6590 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.03 0.03 0.00 0.03 -0.03 0.00 0.02 0.02 -0.04 3 1 0.00 0.01 -0.01 0.00 -0.01 0.00 -0.23 -0.23 0.24 4 1 0.21 -0.20 -0.21 -0.21 0.20 0.20 -0.12 0.12 0.11 5 1 0.20 -0.21 0.20 -0.19 0.21 -0.20 0.12 -0.12 0.11 6 6 0.03 -0.03 0.00 -0.03 0.03 0.00 -0.02 -0.02 -0.04 7 1 -0.20 0.21 0.20 0.19 -0.21 -0.20 -0.12 0.12 0.11 8 1 0.01 0.00 0.01 0.00 0.01 0.00 0.23 0.23 0.24 9 1 -0.21 0.19 -0.20 0.21 -0.20 0.20 0.12 -0.12 0.11 10 6 -0.03 -0.03 0.00 -0.03 -0.03 0.00 -0.02 0.02 0.04 11 1 0.21 0.19 -0.20 0.21 0.20 -0.20 0.12 0.12 -0.11 12 1 0.20 0.21 0.20 0.19 0.21 0.20 -0.12 -0.12 -0.11 13 1 -0.01 0.00 0.00 0.00 -0.01 0.00 0.23 -0.23 -0.24 14 6 0.03 0.03 0.00 0.03 0.03 0.00 0.02 -0.02 0.04 15 1 0.00 0.01 0.00 0.00 0.01 0.00 -0.23 0.23 -0.24 16 1 -0.21 -0.20 -0.21 -0.21 -0.20 -0.20 -0.12 -0.12 -0.11 17 1 -0.20 -0.21 0.20 -0.19 -0.21 0.20 0.12 0.12 -0.11 43 44 45 T2 T2 T2 Frequencies -- 3195.0759 3195.0759 3195.0759 Red. masses -- 1.1088 1.1088 1.1088 Frc consts -- 6.6689 6.6689 6.6689 IR Inten -- 0.7802 0.7802 0.7802 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.02 0.04 -0.02 0.04 -0.02 -0.02 -0.02 -0.02 0.04 3 1 -0.13 -0.12 0.13 -0.10 -0.11 0.11 0.23 0.23 -0.24 4 1 0.10 -0.09 -0.10 -0.25 0.24 0.24 0.12 -0.12 -0.12 5 1 0.22 -0.23 0.22 -0.13 0.14 -0.14 -0.12 0.12 -0.11 6 6 -0.02 0.04 0.02 0.04 -0.02 0.02 0.02 0.02 0.04 7 1 0.22 -0.23 -0.22 -0.13 0.14 0.14 0.12 -0.12 -0.11 8 1 -0.13 -0.13 -0.13 -0.10 -0.11 -0.11 -0.23 -0.23 -0.24 9 1 0.10 -0.09 0.10 -0.25 0.24 -0.24 -0.12 0.12 -0.11 10 6 0.02 0.04 0.02 0.04 0.02 -0.02 -0.02 0.02 0.04 11 1 -0.14 -0.13 0.14 -0.23 -0.22 0.22 0.13 0.12 -0.12 12 1 -0.24 -0.25 -0.24 -0.09 -0.10 -0.10 -0.12 -0.12 -0.11 13 1 0.11 -0.10 -0.11 -0.12 0.13 0.13 0.23 -0.23 -0.24 14 6 0.02 0.04 -0.02 0.04 0.02 0.02 0.02 -0.02 0.04 15 1 0.11 -0.10 0.11 -0.13 0.13 -0.14 -0.23 0.23 -0.24 16 1 -0.14 -0.13 -0.14 -0.23 -0.22 -0.22 -0.12 -0.12 -0.11 17 1 -0.24 -0.25 0.24 -0.09 -0.10 0.10 0.12 0.12 -0.12 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Molecular mass: 74.09697 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 390.90425 390.90425 390.90425 X 0.28409 0.00000 0.95880 Y 0.95880 0.00000 -0.28409 Z 0.00000 1.00000 0.00000 This molecule is a spherical top. Rotational symmetry number 12. Rotational temperatures (Kelvin) 0.22157 0.22157 0.22157 Rotational constants (GHZ): 4.61684 4.61684 4.61684 Zero-point vibrational energy 431964.9 (Joules/Mol) 103.24208 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 312.80 455.24 455.24 455.24 522.85 (Kelvin) 522.85 658.46 658.46 658.46 1058.38 1356.62 1356.62 1356.62 1554.33 1554.33 1554.33 1708.92 1708.92 1878.50 1878.50 1878.50 2094.52 2094.52 2094.52 2143.47 2143.47 2143.47 2164.10 2164.10 2171.47 2207.93 2207.93 2207.93 4443.06 4443.06 4443.06 4453.39 4589.84 4589.84 4589.84 4591.04 4591.04 4597.00 4597.00 4597.00 Zero-point correction= 0.164527 (Hartree/Particle) Thermal correction to Energy= 0.171005 Thermal correction to Enthalpy= 0.171949 Thermal correction to Gibbs Free Energy= 0.138160 Sum of electronic and zero-point Energies= -214.016800 Sum of electronic and thermal Energies= -214.010322 Sum of electronic and thermal Enthalpies= -214.009378 Sum of electronic and thermal Free Energies= -214.043166 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.307 24.594 71.114 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.824 Rotational 0.889 2.981 20.656 Vibrational 105.530 18.633 11.634 Vibration 1 0.646 1.815 1.981 Vibration 2 0.703 1.642 1.329 Vibration 3 0.703 1.642 1.329 Vibration 4 0.703 1.642 1.329 Vibration 5 0.737 1.548 1.108 Vibration 6 0.737 1.548 1.108 Vibration 7 0.816 1.344 0.773 Vibration 8 0.816 1.344 0.773 Vibration 9 0.816 1.344 0.773 Q Log10(Q) Ln(Q) Total Bot 0.282357D-63 -63.549202 -146.327445 Total V=0 0.134178D+13 12.127680 27.925015 Vib (Bot) 0.154480D-74 -74.811129 -172.258990 Vib (Bot) 1 0.910812D+00 -0.040571 -0.093419 Vib (Bot) 2 0.595382D+00 -0.225204 -0.518551 Vib (Bot) 3 0.595382D+00 -0.225204 -0.518551 Vib (Bot) 4 0.595382D+00 -0.225204 -0.518551 Vib (Bot) 5 0.503228D+00 -0.298235 -0.686711 Vib (Bot) 6 0.503228D+00 -0.298235 -0.686711 Vib (Bot) 7 0.372372D+00 -0.429023 -0.987861 Vib (Bot) 8 0.372372D+00 -0.429023 -0.987861 Vib (Bot) 9 0.372372D+00 -0.429023 -0.987861 Vib (V=0) 0.734097D+01 0.865753 1.993471 Vib (V=0) 1 0.153903D+01 0.187246 0.431151 Vib (V=0) 2 0.127748D+01 0.106355 0.244892 Vib (V=0) 3 0.127748D+01 0.106355 0.244892 Vib (V=0) 4 0.127748D+01 0.106355 0.244892 Vib (V=0) 5 0.120939D+01 0.082568 0.190119 Vib (V=0) 6 0.120939D+01 0.082568 0.190119 Vib (V=0) 7 0.112343D+01 0.050545 0.116384 Vib (V=0) 8 0.112343D+01 0.050545 0.116384 Vib (V=0) 9 0.112343D+01 0.050545 0.116384 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.250701D+08 7.399156 17.037186 Rotational 0.729073D+04 3.862771 8.894358 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.000000000 2 6 -0.000070648 -0.000070648 -0.000070648 3 1 -0.000005663 -0.000005663 0.000099737 4 1 0.000099737 -0.000005663 -0.000005663 5 1 -0.000005663 0.000099737 -0.000005663 6 6 0.000070648 0.000070648 -0.000070648 7 1 0.000005663 -0.000099737 -0.000005663 8 1 0.000005663 0.000005663 0.000099737 9 1 -0.000099737 0.000005663 -0.000005663 10 6 0.000070648 -0.000070648 0.000070648 11 1 -0.000099737 -0.000005663 0.000005663 12 1 0.000005663 0.000099737 0.000005663 13 1 0.000005663 -0.000005663 -0.000099737 14 6 -0.000070648 0.000070648 0.000070648 15 1 -0.000005663 0.000005663 -0.000099737 16 1 0.000099737 0.000005663 0.000005663 17 1 -0.000005663 -0.000099737 0.000005663 ------------------------------------------------------------------- Cartesian Forces: Max 0.000099737 RMS 0.000059414 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 --- 0.00180 0.00402 0.00402 0.00402 0.01091 Eigenvalues --- 0.01091 0.01729 0.01729 0.01729 0.05312 Eigenvalues --- 0.06415 0.06415 0.06415 0.06914 0.06914 Eigenvalues --- 0.06914 0.07930 0.07930 0.10849 0.10849 Eigenvalues --- 0.10849 0.11251 0.11251 0.11251 0.13277 Eigenvalues --- 0.13277 0.19524 0.19524 0.19524 0.23883 Eigenvalues --- 0.42314 0.42314 0.42314 0.61484 0.66918 Eigenvalues --- 0.66918 0.66918 0.77941 0.77941 0.77941 Eigenvalues --- 0.90661 0.90661 0.90661 0.94138 0.94138 Angle between quadratic step and forces= 39.80 degrees. ClnCor: largest displacement from symmetrization is 5.16D-12 for atom 17. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 6.28D-16 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 1.64698 -0.00007 0.00000 -0.00008 -0.00008 1.64691 Y2 1.64698 -0.00007 0.00000 -0.00008 -0.00008 1.64691 Z2 1.64698 -0.00007 0.00000 -0.00008 -0.00008 1.64691 X3 2.82771 -0.00001 0.00000 0.00026 0.00026 2.82796 Y3 2.82771 -0.00001 0.00000 0.00026 0.00026 2.82796 Z3 0.44032 0.00010 0.00000 0.00084 0.00084 0.44116 X4 0.44032 0.00010 0.00000 0.00084 0.00084 0.44116 Y4 2.82771 -0.00001 0.00000 0.00026 0.00026 2.82796 Z4 2.82771 -0.00001 0.00000 0.00026 0.00026 2.82796 X5 2.82771 -0.00001 0.00000 0.00026 0.00026 2.82796 Y5 0.44032 0.00010 0.00000 0.00084 0.00084 0.44116 Z5 2.82771 -0.00001 0.00000 0.00026 0.00026 2.82796 X6 -1.64698 0.00007 0.00000 0.00008 0.00008 -1.64691 Y6 -1.64698 0.00007 0.00000 0.00008 0.00008 -1.64691 Z6 1.64698 -0.00007 0.00000 -0.00008 -0.00008 1.64691 X7 -2.82771 0.00001 0.00000 -0.00026 -0.00026 -2.82796 Y7 -0.44032 -0.00010 0.00000 -0.00084 -0.00084 -0.44116 Z7 2.82771 -0.00001 0.00000 0.00026 0.00026 2.82796 X8 -2.82771 0.00001 0.00000 -0.00026 -0.00026 -2.82796 Y8 -2.82771 0.00001 0.00000 -0.00026 -0.00026 -2.82796 Z8 0.44032 0.00010 0.00000 0.00084 0.00084 0.44116 X9 -0.44032 -0.00010 0.00000 -0.00084 -0.00084 -0.44116 Y9 -2.82771 0.00001 0.00000 -0.00026 -0.00026 -2.82796 Z9 2.82771 -0.00001 0.00000 0.00026 0.00026 2.82796 X10 -1.64698 0.00007 0.00000 0.00008 0.00008 -1.64691 Y10 1.64698 -0.00007 0.00000 -0.00008 -0.00008 1.64691 Z10 -1.64698 0.00007 0.00000 0.00008 0.00008 -1.64691 X11 -0.44032 -0.00010 0.00000 -0.00084 -0.00084 -0.44116 Y11 2.82771 -0.00001 0.00000 0.00026 0.00026 2.82796 Z11 -2.82771 0.00001 0.00000 -0.00026 -0.00026 -2.82796 X12 -2.82771 0.00001 0.00000 -0.00026 -0.00026 -2.82796 Y12 0.44032 0.00010 0.00000 0.00084 0.00084 0.44116 Z12 -2.82771 0.00001 0.00000 -0.00026 -0.00026 -2.82796 X13 -2.82771 0.00001 0.00000 -0.00026 -0.00026 -2.82796 Y13 2.82771 -0.00001 0.00000 0.00026 0.00026 2.82796 Z13 -0.44032 -0.00010 0.00000 -0.00084 -0.00084 -0.44116 X14 1.64698 -0.00007 0.00000 -0.00008 -0.00008 1.64691 Y14 -1.64698 0.00007 0.00000 0.00008 0.00008 -1.64691 Z14 -1.64698 0.00007 0.00000 0.00008 0.00008 -1.64691 X15 2.82771 -0.00001 0.00000 0.00026 0.00026 2.82796 Y15 -2.82771 0.00001 0.00000 -0.00026 -0.00026 -2.82796 Z15 -0.44032 -0.00010 0.00000 -0.00084 -0.00084 -0.44116 X16 0.44032 0.00010 0.00000 0.00084 0.00084 0.44116 Y16 -2.82771 0.00001 0.00000 -0.00026 -0.00026 -2.82796 Z16 -2.82771 0.00001 0.00000 -0.00026 -0.00026 -2.82796 X17 2.82771 -0.00001 0.00000 0.00026 0.00026 2.82796 Y17 -0.44032 -0.00010 0.00000 -0.00084 -0.00084 -0.44116 Z17 -2.82771 0.00001 0.00000 -0.00026 -0.00026 -2.82796 Item Value Threshold Converged? Maximum Force 0.000100 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.000845 0.001800 YES RMS Displacement 0.000447 0.001200 YES Predicted change in Energy=-5.203690D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-115|Freq|RB3LYP|6-31G(d,p)|C4H12N1(1+)|SB10 16|24-May-2018|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connecti vity||NR+_frequency||1,1|N,0.,0.,0.|C,0.871546,0.871546,0.871546|H,1.4 96358,1.496358,0.233006|H,0.233006,1.496358,1.496358|H,1.496358,0.2330 06,1.496358|C,-0.871546,-0.871546,0.871546|H,-1.496358,-0.233006,1.496 358|H,-1.496358,-1.496358,0.233006|H,-0.233006,-1.496358,1.496358|C,-0 .871546,0.871546,-0.871546|H,-0.233006,1.496358,-1.496358|H,-1.496358, 0.233006,-1.496358|H,-1.496358,1.496358,-0.233006|C,0.871546,-0.871546 ,-0.871546|H,1.496358,-1.496358,-0.233006|H,0.233006,-1.496358,-1.4963 58|H,1.496358,-0.233006,-1.496358||Version=EM64W-G09RevD.01|State=1-A1 |HF=-214.1813265|RMSD=2.163e-009|RMSF=5.941e-005|ZeroPoint=0.1645267|T hermal=0.1710048|Dipole=0.,0.,0.|DipoleDeriv=-0.3616494,0.,0.,0.,-0.36 16494,0.,0.,0.,-0.3616494,0.1905732,0.1200847,0.1200847,0.1200847,0.19 05732,0.1200847,0.1200847,0.1200847,0.1905732,0.0722704,-0.0367084,0.0 056,-0.0367084,0.0722704,0.0056,0.0445557,0.0445557,0.0052983,0.005298 3,0.0445557,0.0445557,0.0056,0.0722704,-0.0367084,0.0056,-0.0367084,0. 0722704,0.0722704,0.0056,-0.0367084,0.0445557,0.0052983,0.0445557,-0.0 367084,0.0056,0.0722704,0.1905732,0.1200847,-0.1200847,0.1200847,0.190 5732,-0.1200847,-0.1200847,-0.1200847,0.1905732,0.0722704,0.0056,0.036 7084,0.0445557,0.0052983,-0.0445557,0.0367084,-0.0056,0.0722704,0.0722 704,-0.0367084,-0.0056,-0.0367084,0.0722704,-0.0056,-0.0445557,-0.0445 557,0.0052983,0.0052983,0.0445557,-0.0445557,0.0056,0.0722704,0.036708 4,-0.0056,0.0367084,0.0722704,0.1905732,-0.1200847,0.1200847,-0.120084 7,0.1905732,-0.1200847,0.1200847,-0.1200847,0.1905732,0.0052983,-0.044 5557,0.0445557,-0.0056,0.0722704,0.0367084,0.0056,0.0367084,0.0722704, 0.0722704,-0.0056,-0.0367084,-0.0445557,0.0052983,-0.0445557,-0.036708 4,-0.0056,0.0722704,0.0722704,0.0367084,0.0056,0.0367084,0.0722704,-0. 0056,0.0445557,-0.0445557,0.0052983,0.1905732,-0.1200847,-0.1200847,-0 .1200847,0.1905732,0.1200847,-0.1200847,0.1200847,0.1905732,0.0722704, 0.0367084,-0.0056,0.0367084,0.0722704,0.0056,-0.0445557,0.0445557,0.00 52983,0.0052983,-0.0445557,-0.0445557,-0.0056,0.0722704,-0.0367084,-0. 0056,-0.0367084,0.0722704,0.0722704,-0.0056,0.0367084,-0.0445557,0.005 2983,0.0445557,0.0367084,0.0056,0.0722704|Polar=47.620258,0.,47.620258 ,0.,0.,47.620258|PG=TD [O(N1),4C3(C1),6SGD(H2)]|NImag=0||0.52116652,0. ,0.52116652,0.,0.,0.52116652,-0.11024946,-0.01911459,-0.01911459,0.565 55315,-0.01911459,-0.11024946,-0.01911459,-0.07363437,0.56555315,-0.01 911459,-0.01911459,-0.11024946,-0.07363437,-0.07363437,0.56555315,-0.0 1513761,-0.01280175,0.00934990,-0.13807319,-0.08707355,0.09222522,0.14 854916,-0.01280175,-0.01513761,0.00934990,-0.08707355,-0.13807319,0.09 222522,0.10058624,0.14854916,-0.01623857,-0.01623857,0.01023305,0.1010 5482,0.10105482,-0.15583584,-0.09934485,-0.09934485,0.16244362,0.01023 305,-0.01623857,-0.01623857,-0.15583584,0.10105482,0.10105482,-0.00859 705,0.01119188,0.00771121,0.16244362,0.00934990,-0.01513761,-0.0128017 5,0.09222522,-0.13807319,-0.08707355,-0.01071489,0.01344549,0.01119188 ,-0.09934485,0.14854916,0.00934990,-0.01280175,-0.01513761,0.09222522, -0.08707355,-0.13807319,0.00985877,-0.01071489,-0.00859705,-0.09934485 ,0.10058624,0.14854916,-0.01513761,0.00934990,-0.01280175,-0.13807319, 0.09222522,-0.08707355,0.01344549,-0.01071489,0.01119188,-0.00859705,0 .00985877,-0.01071489,0.14854916,-0.01623857,0.01023305,-0.01623857,0. 10105482,-0.15583584,0.10105482,0.01119188,-0.00859705,0.00771121,0.00 771121,-0.00859705,0.01119188,-0.09934485,0.16244362,-0.01280175,0.009 34990,-0.01513761,-0.08707355,0.09222522,-0.13807319,-0.01071489,0.009 85877,-0.00859705,0.01119188,-0.01071489,0.01344549,0.10058624,-0.0993 4485,0.14854916,-0.11024946,-0.01911459,0.01911459,-0.01824355,-0.0194 3645,0.00874801,-0.00137807,-0.00114068,-0.00203044,0.00125961,0.00172 094,0.00085556,0.00037888,-0.00002261,0.00114992,0.56555315,-0.0191145 9,-0.11024946,0.01911459,-0.01943645,-0.01824355,0.00874801,-0.0011406 8,-0.00137807,-0.00203044,-0.00002261,0.00037888,0.00114992,0.00172094 ,0.00125961,0.00085556,-0.07363437,0.56555315,0.01911459,0.01911459,-0 .11024946,-0.00874801,-0.00874801,0.01500398,-0.00339115,-0.00339115,- 0.00287606,-0.00114426,-0.00086090,0.00025845,-0.00086090,-0.00114426, 0.00025845,0.07363437,0.07363437,0.56555315,-0.01513761,0.00934990,0.0 1280175,0.00037888,0.00172094,0.00086090,0.00022706,-0.00016373,-0.000 30294,-0.00014972,-0.00081745,-0.00000682,-0.00020230,0.00001475,0.000 00935,-0.13807319,0.09222522,0.08707355,0.14854916,-0.01623857,0.01023 305,0.01623857,-0.00002261,0.00125961,0.00114426,0.00010870,0.00010803 ,0.00008918,-0.00032498,-0.00014972,0.00009339,0.00001475,-0.00017470, -0.00018822,0.10105482,-0.15583584,-0.10105482,-0.09934485,0.16244362, 0.01280175,-0.00934990,-0.01513761,-0.00114992,-0.00085556,0.00025845, -0.00016556,0.00010396,-0.00004677,-0.00009339,0.00000682,0.00050208,- 0.00000935,0.00018822,0.00007734,0.08707355,-0.09222522,-0.13807319,-0 .10058624,0.09934485,0.14854916,-0.01513761,-0.01280175,-0.00934990,-0 .00137807,-0.00114068,0.00339115,-0.00018884,-0.00084997,-0.00076754,0 .00010803,-0.00016373,-0.00010396,0.00022706,0.00010870,0.00016556,-0. 13807319,-0.08707355,-0.09222522,0.01344549,0.01119188,0.01071489,0.14 854916,-0.01280175,-0.01513761,-0.00934990,-0.00114068,-0.00137807,0.0 0339115,-0.00084997,-0.00018884,-0.00076754,0.00010870,0.00022706,0.00 016556,-0.00016373,0.00010803,-0.00010396,-0.08707355,-0.13807319,-0.0 9222522,-0.01071489,-0.00859705,-0.00985877,0.10058624,0.14854916,0.01 623857,0.01623857,0.01023305,0.00203044,0.00203044,-0.00287606,0.00076 754,0.00076754,0.00123645,-0.00008918,0.00030294,-0.00004677,0.0003029 4,-0.00008918,-0.00004677,-0.10105482,-0.10105482,-0.15583584,-0.01119 188,-0.00771121,-0.00859705,0.09934485,0.09934485,0.16244362,0.0102330 5,-0.01623857,0.01623857,0.00125961,-0.00002261,0.00114426,0.00010803, 0.00010870,0.00008918,-0.00017470,0.00001475,-0.00018822,-0.00014972,- 0.00032498,0.00009339,-0.15583584,0.10105482,-0.10105482,-0.00859705,0 .00771121,-0.01119188,-0.00859705,0.01119188,-0.00771121,0.16244362,0. 00934990,-0.01513761,0.01280175,0.00172094,0.00037888,0.00086090,-0.00 016373,0.00022706,-0.00030294,0.00001475,-0.00020230,0.00000935,-0.000 81745,-0.00014972,-0.00000682,0.09222522,-0.13807319,0.08707355,0.0098 5877,-0.00859705,0.01071489,-0.01071489,0.01344549,-0.01119188,-0.0993 4485,0.14854916,-0.00934990,0.01280175,-0.01513761,-0.00085556,-0.0011 4992,0.00025845,0.00010396,-0.00016556,-0.00004677,0.00018822,-0.00000 935,0.00007734,0.00000682,-0.00009339,0.00050208,-0.09222522,0.0870735 5,-0.13807319,0.01071489,-0.01119188,0.01344549,-0.00985877,0.01071489 ,-0.00859705,0.09934485,-0.10058624,0.14854916,-0.11024946,0.01911459, -0.01911459,-0.01824355,0.00874801,-0.01943645,0.00037888,0.00114992,- 0.00002261,0.00125961,0.00085556,0.00172094,-0.00137807,-0.00203044,-0 .00114068,0.01500398,-0.00874801,0.00874801,0.00025845,-0.00114426,0.0 0086090,0.00025845,-0.00086090,0.00114426,-0.00287606,-0.00339115,0.00 339115,0.56555315,0.01911459,-0.11024946,0.01911459,-0.00874801,0.0150 0398,-0.00874801,-0.00086090,0.00025845,-0.00114426,-0.00114426,0.0002 5845,-0.00086090,-0.00339115,-0.00287606,-0.00339115,0.00874801,-0.018 24355,0.01943645,0.00085556,0.00125961,-0.00172094,0.00114992,0.000378 88,0.00002261,-0.00203044,-0.00137807,0.00114068,0.07363437,0.56555315 ,-0.01911459,0.01911459,-0.11024946,-0.01943645,0.00874801,-0.01824355 ,0.00172094,0.00085556,0.00125961,-0.00002261,0.00114992,0.00037888,-0 .00114068,-0.00203044,-0.00137807,-0.00874801,0.01943645,-0.01824355,- 0.00114992,0.00002261,0.00037888,-0.00085556,-0.00172094,0.00125961,0. 00203044,0.00114068,-0.00137807,-0.07363437,0.07363437,0.56555315,0.01 023305,0.01623857,-0.01623857,0.00125961,0.00114426,-0.00002261,-0.000 14972,0.00009339,-0.00032498,-0.00017470,-0.00018822,0.00001475,0.0001 0803,0.00008918,0.00010870,-0.00287606,0.00203044,-0.00203044,-0.00004 677,-0.00008918,-0.00030294,-0.00004677,0.00030294,0.00008918,0.001236 45,0.00076754,-0.00076754,-0.15583584,-0.10105482,0.10105482,0.1624436 2,-0.00934990,-0.01513761,0.01280175,-0.00085556,0.00025845,-0.0011499 2,0.00000682,0.00050208,-0.00009339,0.00018822,0.00007734,-0.00000935, 0.00010396,-0.00004677,-0.00016556,0.00339115,-0.00137807,0.00114068,- 0.00010396,0.00010803,0.00016373,0.00016556,0.00022706,-0.00010870,-0. 00076754,-0.00018884,0.00084997,-0.09222522,-0.13807319,0.08707355,0.0 9934485,0.14854916,0.00934990,0.01280175,-0.01513761,0.00172094,0.0008 6090,0.00037888,-0.00081745,-0.00000682,-0.00014972,0.00001475,0.00000 935,-0.00020230,-0.00016373,-0.00030294,0.00022706,-0.00339115,0.00114 068,-0.00137807,-0.00016556,-0.00010870,0.00022706,0.00010396,0.000163 73,0.00010803,0.00076754,0.00084997,-0.00018884,0.09222522,0.08707355, -0.13807319,-0.09934485,-0.10058624,0.14854916,-0.01513761,-0.00934990 ,-0.01280175,-0.00137807,0.00339115,-0.00114068,0.00022706,0.00016556, 0.00010870,0.00010803,-0.00010396,-0.00016373,-0.00018884,-0.00076754, -0.00084997,0.00025845,-0.00085556,0.00114992,0.00007734,0.00018822,0. 00000935,0.00050208,0.00000682,0.00009339,-0.00004677,0.00010396,0.000 16556,-0.13807319,-0.09222522,-0.08707355,-0.00859705,-0.00985877,-0.0 1071489,0.14854916,0.01623857,0.01023305,0.01623857,0.00203044,-0.0028 7606,0.00203044,0.00030294,-0.00004677,-0.00008918,-0.00008918,-0.0000 4677,0.00030294,0.00076754,0.00123645,0.00076754,0.00114426,0.00125961 ,0.00002261,-0.00018822,-0.00017470,-0.00001475,0.00009339,-0.00014972 ,0.00032498,0.00008918,0.00010803,-0.00010870,-0.10105482,-0.15583584, -0.10105482,-0.00771121,-0.00859705,-0.01119188,0.09934485,0.16244362, -0.01280175,-0.00934990,-0.01513761,-0.00114068,0.00339115,-0.00137807 ,-0.00016373,-0.00010396,0.00010803,0.00010870,0.00016556,0.00022706,- 0.00084997,-0.00076754,-0.00018884,-0.00086090,-0.00172094,0.00037888, -0.00000935,-0.00001475,-0.00020230,0.00000682,0.00081745,-0.00014972, 0.00030294,0.00016373,0.00022706,-0.08707355,-0.09222522,-0.13807319,0 .01119188,0.01071489,0.01344549,0.10058624,0.09934485,0.14854916,-0.01 513761,0.01280175,0.00934990,0.00037888,0.00086090,0.00172094,-0.00020 230,0.00000935,0.00001475,-0.00014972,-0.00000682,-0.00081745,0.000227 06,-0.00030294,-0.00016373,0.00025845,-0.00114992,0.00085556,0.0005020 8,-0.00009339,-0.00000682,0.00007734,-0.00000935,-0.00018822,-0.000046 77,-0.00016556,-0.00010396,-0.13807319,0.08707355,0.09222522,-0.008597 05,0.01071489,0.00985877,0.01344549,-0.01119188,-0.01071489,0.14854916 ,0.01280175,-0.01513761,-0.00934990,-0.00114992,0.00025845,-0.00085556 ,-0.00000935,0.00007734,0.00018822,-0.00009339,0.00050208,0.00000682,- 0.00016556,-0.00004677,0.00010396,0.00086090,0.00037888,-0.00172094,-0 .00000682,-0.00014972,0.00081745,0.00000935,-0.00020230,-0.00001475,-0 .00030294,0.00022706,0.00016373,0.08707355,-0.13807319,-0.09222522,-0. 01119188,0.01344549,0.01071489,0.01071489,-0.00859705,-0.00985877,-0.1 0058624,0.14854916,-0.01623857,0.01623857,0.01023305,-0.00002261,0.001 14426,0.00125961,0.00001475,-0.00018822,-0.00017470,-0.00032498,0.0000 9339,-0.00014972,0.00010870,0.00008918,0.00010803,-0.00114426,0.000022 61,0.00125961,-0.00009339,0.00032498,-0.00014972,0.00018822,-0.0000147 5,-0.00017470,-0.00008918,-0.00010870,0.00010803,0.10105482,-0.1010548 2,-0.15583584,0.00771121,-0.01119188,-0.00859705,0.01119188,-0.0077112 1,-0.00859705,-0.09934485,0.09934485,0.16244362,-0.11024946,0.01911459 ,0.01911459,0.01500398,-0.00874801,-0.00874801,0.00025845,-0.00086090, -0.00114426,-0.00287606,-0.00339115,-0.00339115,0.00025845,-0.00114426 ,-0.00086090,-0.01824355,0.00874801,0.01943645,-0.00137807,-0.00203044 ,0.00114068,0.00037888,0.00114992,0.00002261,0.00125961,0.00085556,-0. 00172094,-0.01824355,0.01943645,0.00874801,0.00125961,-0.00172094,0.00 085556,0.00037888,0.00002261,0.00114992,-0.00137807,0.00114068,-0.0020 3044,0.56555315,0.01911459,-0.11024946,-0.01911459,0.00874801,-0.01824 355,-0.01943645,0.00114992,0.00037888,-0.00002261,-0.00203044,-0.00137 807,-0.00114068,0.00085556,0.00125961,0.00172094,-0.00874801,0.0150039 8,0.00874801,-0.00339115,-0.00287606,0.00339115,-0.00086090,0.00025845 ,0.00114426,-0.00114426,0.00025845,0.00086090,0.01943645,-0.01824355,- 0.00874801,0.00002261,0.00037888,-0.00114992,-0.00172094,0.00125961,-0 .00085556,0.00114068,-0.00137807,0.00203044,0.07363437,0.56555315,0.01 911459,-0.01911459,-0.11024946,0.00874801,-0.01943645,-0.01824355,0.00 085556,0.00172094,0.00125961,-0.00203044,-0.00114068,-0.00137807,0.001 14992,-0.00002261,0.00037888,0.01943645,-0.00874801,-0.01824355,0.0011 4068,0.00203044,-0.00137807,-0.00172094,-0.00085556,0.00125961,0.00002 261,-0.00114992,0.00037888,-0.00874801,0.00874801,0.01500398,-0.001144 26,0.00086090,0.00025845,-0.00086090,0.00114426,0.00025845,-0.00339115 ,0.00339115,-0.00287606,0.07363437,-0.07363437,0.56555315,-0.01513761, 0.01280175,-0.00934990,0.00025845,-0.00114992,-0.00085556,0.00007734,- 0.00000935,0.00018822,-0.00004677,-0.00016556,0.00010396,0.00050208,-0 .00009339,0.00000682,0.00037888,0.00086090,-0.00172094,0.00022706,-0.0 0030294,0.00016373,-0.00020230,0.00000935,-0.00001475,-0.00014972,-0.0 0000682,0.00081745,-0.00137807,0.00114068,0.00339115,0.00010803,0.0001 6373,-0.00010396,0.00022706,-0.00010870,0.00016556,-0.00018884,0.00084 997,-0.00076754,-0.13807319,0.08707355,-0.09222522,0.14854916,0.012801 75,-0.01513761,0.00934990,0.00086090,0.00037888,0.00172094,0.00000935, -0.00020230,0.00001475,-0.00030294,0.00022706,-0.00016373,-0.00000682, -0.00014972,-0.00081745,-0.00114992,0.00025845,0.00085556,-0.00016556, -0.00004677,-0.00010396,-0.00000935,0.00007734,-0.00018822,-0.00009339 ,0.00050208,-0.00000682,0.00114068,-0.00137807,-0.00339115,-0.00010870 ,0.00022706,-0.00016556,0.00016373,0.00010803,0.00010396,0.00084997,-0 .00018884,0.00076754,0.08707355,-0.13807319,0.09222522,-0.10058624,0.1 4854916,0.01623857,-0.01623857,0.01023305,0.00114426,-0.00002261,0.001 25961,-0.00018822,0.00001475,-0.00017470,0.00008918,0.00010870,0.00010 803,0.00009339,-0.00032498,-0.00014972,0.00002261,-0.00114426,0.001259 61,-0.00010870,-0.00008918,0.00010803,-0.00001475,0.00018822,-0.000174 70,0.00032498,-0.00009339,-0.00014972,0.00203044,-0.00203044,-0.002876 06,-0.00008918,-0.00030294,-0.00004677,0.00030294,0.00008918,-0.000046 77,0.00076754,-0.00076754,0.00123645,-0.10105482,0.10105482,-0.1558358 4,0.09934485,-0.09934485,0.16244362,0.01023305,0.01623857,0.01623857,- 0.00287606,0.00203044,0.00203044,-0.00004677,0.00030294,-0.00008918,0. 00123645,0.00076754,0.00076754,-0.00004677,-0.00008918,0.00030294,0.00 125961,0.00114426,0.00002261,0.00010803,0.00008918,-0.00010870,-0.0001 4972,0.00009339,0.00032498,-0.00017470,-0.00018822,-0.00001475,0.00125 961,0.00002261,0.00114426,-0.00017470,-0.00001475,-0.00018822,-0.00014 972,0.00032498,0.00009339,0.00010803,-0.00010870,0.00008918,-0.1558358 4,-0.10105482,-0.10105482,-0.00859705,-0.01119188,-0.00771121,0.162443 62,-0.00934990,-0.01513761,-0.01280175,0.00339115,-0.00137807,-0.00114 068,0.00016556,0.00022706,0.00010870,-0.00076754,-0.00018884,-0.000849 97,-0.00010396,0.00010803,-0.00016373,-0.00085556,0.00025845,0.0011499 2,0.00010396,-0.00004677,0.00016556,0.00000682,0.00050208,0.00009339,0 .00018822,0.00007734,0.00000935,-0.00172094,0.00037888,-0.00086090,-0. 00001475,-0.00020230,-0.00000935,0.00081745,-0.00014972,0.00000682,0.0 0016373,0.00022706,0.00030294,-0.09222522,-0.13807319,-0.08707355,0.01 071489,0.01344549,0.01119188,0.09934485,0.14854916,-0.00934990,-0.0128 0175,-0.01513761,0.00339115,-0.00114068,-0.00137807,-0.00010396,-0.000 16373,0.00010803,-0.00076754,-0.00084997,-0.00018884,0.00016556,0.0001 0870,0.00022706,-0.00172094,-0.00086090,0.00037888,0.00016373,0.000302 94,0.00022706,0.00081745,0.00000682,-0.00014972,-0.00001475,-0.0000093 5,-0.00020230,-0.00085556,0.00114992,0.00025845,0.00018822,0.00000935, 0.00007734,0.00000682,0.00009339,0.00050208,0.00010396,0.00016556,-0.0 0004677,-0.09222522,-0.08707355,-0.13807319,-0.00985877,-0.01071489,-0 .00859705,0.09934485,0.10058624,0.14854916,-0.01513761,-0.00934990,0.0 1280175,0.00025845,-0.00085556,-0.00114992,0.00050208,0.00000682,-0.00 009339,-0.00004677,0.00010396,-0.00016556,0.00007734,0.00018822,-0.000 00935,-0.00137807,0.00339115,0.00114068,-0.00018884,-0.00076754,0.0008 4997,0.00022706,0.00016556,-0.00010870,0.00010803,-0.00010396,0.000163 73,0.00037888,-0.00172094,0.00086090,-0.00014972,0.00081745,-0.0000068 2,-0.00020230,-0.00001475,0.00000935,0.00022706,0.00016373,-0.00030294 ,-0.13807319,-0.09222522,0.08707355,0.01344549,0.01071489,-0.01119188, -0.00859705,-0.00985877,0.01071489,0.14854916,0.01623857,0.01023305,-0 .01623857,0.00114426,0.00125961,-0.00002261,0.00009339,-0.00014972,-0. 00032498,0.00008918,0.00010803,0.00010870,-0.00018822,-0.00017470,0.00 001475,0.00203044,-0.00287606,-0.00203044,0.00076754,0.00123645,-0.000 76754,0.00030294,-0.00004677,0.00008918,-0.00008918,-0.00004677,-0.000 30294,0.00002261,0.00125961,-0.00114426,0.00032498,-0.00014972,-0.0000 9339,-0.00001475,-0.00017470,0.00018822,-0.00010870,0.00010803,-0.0000 8918,-0.10105482,-0.15583584,0.10105482,-0.01119188,-0.00859705,0.0077 1121,-0.00771121,-0.00859705,0.01119188,0.09934485,0.16244362,0.012801 75,0.00934990,-0.01513761,0.00086090,0.00172094,0.00037888,-0.00000682 ,-0.00081745,-0.00014972,-0.00030294,-0.00016373,0.00022706,0.00000935 ,0.00001475,-0.00020230,0.00114068,-0.00339115,-0.00137807,0.00084997, 0.00076754,-0.00018884,0.00016373,0.00010396,0.00010803,-0.00010870,-0 .00016556,0.00022706,-0.00114992,0.00085556,0.00025845,-0.00009339,-0. 00000682,0.00050208,-0.00000935,-0.00018822,0.00007734,-0.00016556,-0. 00010396,-0.00004677,0.08707355,0.09222522,-0.13807319,0.01071489,0.00 985877,-0.00859705,-0.01119188,-0.01071489,0.01344549,-0.10058624,-0.0 9934485,0.14854916||0.,0.,0.,0.00007065,0.00007065,0.00007065,0.000005 66,0.00000566,-0.00009974,-0.00009974,0.00000566,0.00000566,0.00000566 ,-0.00009974,0.00000566,-0.00007065,-0.00007065,0.00007065,-0.00000566 ,0.00009974,0.00000566,-0.00000566,-0.00000566,-0.00009974,0.00009974, -0.00000566,0.00000566,-0.00007065,0.00007065,-0.00007065,0.00009974,0 .00000566,-0.00000566,-0.00000566,-0.00009974,-0.00000566,-0.00000566, 0.00000566,0.00009974,0.00007065,-0.00007065,-0.00007065,0.00000566,-0 .00000566,0.00009974,-0.00009974,-0.00000566,-0.00000566,0.00000566,0. 00009974,-0.00000566|||@ THERE'S NOTHING SO GREAT AS THE GREAT OUTDOORS. -- ZIGGY Job cpu time: 0 days 0 hours 1 minutes 45.0 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 24 15:02:35 2018.