Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385722/Gau-227806.inp" -scrdir="/scratch/webmo-1704971/385722/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 227807. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 11-Jun-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ----------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBO7Read) ----------------------------------------------------- 1/38=1,163=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103/1,12; 99/5=1,9=1/99; --------------------------- C2H3N acetoisonitrile NBO 7 --------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0. 0. N 0. 0. 1.42232 C 0. 0. 2.58759 H -1.02612 0. -0.36783 H 0.51306 0.88865 -0.36783 H 0.51306 -0.88865 -0.36783 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 7 0 0.000000 0.000000 1.422324 3 6 0 0.000000 0.000000 2.587588 4 1 0 -1.026121 0.000000 -0.367828 5 1 0 0.513060 0.888647 -0.367828 6 1 0 0.513060 -0.888647 -0.367828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.422324 0.000000 3 C 2.587588 1.165264 0.000000 4 H 1.090056 2.063388 3.128483 0.000000 5 H 1.090056 2.063388 3.128483 1.777293 0.000000 6 H 1.090056 2.063388 3.128483 1.777293 1.777294 6 6 H 0.000000 Stoichiometry C2H3N Framework group C3[C3(CNC),X(H3)] Deg. of freedom 4 Full point group C3 NOp 3 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -1.108105 2 7 0 0.000000 0.000000 0.314219 3 6 0 0.000000 0.000000 1.479483 4 1 0 0.000000 1.026121 -1.475933 5 1 0 0.888647 -0.513060 -1.475933 6 1 0 -0.888647 -0.513060 -1.475933 --------------------------------------------------------------------- Rotational constants (GHZ): 158.7499835 10.0891853 10.0891853 Standard basis: 6-311+G(2d,p) (5D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.6293480000D+04 0.1969788147D-02 0.9490440000D+03 0.1496128592D-01 0.2187760000D+03 0.7350053084D-01 0.6369160000D+02 0.2489367658D+00 0.1882820000D+02 0.6024594331D+00 0.2720230000D+01 0.2562017589D+00 SP 3 1.00 0.000000000000 0.3063310000D+02 0.1119060795D+00 0.3831191864D-01 0.7026140000D+01 0.9216666549D+00 0.2374031155D+00 0.2112050000D+01 -0.2569191826D-02 0.8175923978D+00 SP 1 1.00 0.000000000000 0.6840090000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2008780000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.6390000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1826000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.4565000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 4 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 5 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 6 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 105 symmetry adapted cartesian basis functions of A symmetry. There are 99 symmetry adapted basis functions of A symmetry. 99 basis functions, 150 primitive gaussians, 105 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 60.1234966313 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.25D+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= 99 RedAO= T EigKep= 5.44D-04 NBF= 99 NBsUse= 99 1.00D-06 EigRej= -1.00D+00 NBFU= 99 ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (E) (E) (E) (E) (A) Virtual (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (A) (A) (E) (E) (A) (E) (E) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in canonical form, NReq=27145175. 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. SCF Done: E(RB3LYP) = -132.760931512 A.U. after 9 cycles NFock= 9 Conv=0.96D-08 -V/T= 2.0041 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (E) (E) (E) (E) (A) Virtual (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (A) (A) (E) (E) (A) (E) (E) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.35360 -10.24937 -10.20616 -0.96506 -0.78345 Alpha occ. eigenvalues -- -0.56579 -0.48631 -0.48631 -0.34939 -0.34939 Alpha occ. eigenvalues -- -0.31185 Alpha virt. eigenvalues -- -0.00826 0.00697 0.00697 0.03533 0.04803 Alpha virt. eigenvalues -- 0.04803 0.07037 0.09753 0.09753 0.11676 Alpha virt. eigenvalues -- 0.14564 0.14564 0.17365 0.19651 0.20125 Alpha virt. eigenvalues -- 0.20125 0.24330 0.31376 0.39185 0.39702 Alpha virt. eigenvalues -- 0.39702 0.46426 0.51672 0.51672 0.58849 Alpha virt. eigenvalues -- 0.58849 0.64792 0.64792 0.64817 0.68078 Alpha virt. eigenvalues -- 0.68078 0.78050 0.83252 0.86586 0.86586 Alpha virt. eigenvalues -- 0.93497 0.93497 0.96819 1.09959 1.12763 Alpha virt. eigenvalues -- 1.12763 1.22067 1.26109 1.27309 1.27309 Alpha virt. eigenvalues -- 1.40633 1.44655 1.53740 1.53740 1.77989 Alpha virt. eigenvalues -- 1.77989 1.85139 2.13239 2.13239 2.24259 Alpha virt. eigenvalues -- 2.33534 2.33534 2.44065 2.59288 2.59288 Alpha virt. eigenvalues -- 2.79647 2.79647 2.83407 3.08465 3.08465 Alpha virt. eigenvalues -- 3.26203 3.26203 3.30954 3.35061 3.35061 Alpha virt. eigenvalues -- 3.48634 3.55099 3.55099 3.78482 3.99206 Alpha virt. eigenvalues -- 3.99206 4.11661 4.19671 4.19671 4.81985 Alpha virt. eigenvalues -- 4.81985 5.00728 5.20392 5.20392 5.69860 Alpha virt. eigenvalues -- 23.90348 24.29237 35.56287 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.35360 -10.24937 -10.20616 -0.96506 -0.78345 1 1 C 1S -0.00000 0.56305 -0.00013 -0.04183 -0.09308 2 2S 0.00008 0.46290 -0.00042 -0.06443 -0.14399 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 0.00046 0.00083 -0.00011 0.03884 0.01922 6 3S -0.00038 0.02122 0.00229 0.16611 0.38383 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 -0.00219 0.00184 0.00368 0.05588 0.03342 10 4S -0.00009 -0.00571 0.00141 0.03545 0.21945 11 4PX 0.00000 0.00000 0.00000 -0.00000 0.00000 12 4PY 0.00000 -0.00000 -0.00000 -0.00000 0.00000 13 4PZ -0.00102 -0.00026 0.00049 0.00219 0.00640 14 5S 0.00001 -0.01256 0.00834 0.01886 0.04335 15 5PX 0.00000 0.00000 0.00000 -0.00000 -0.00000 16 5PY -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 17 5PZ -0.00023 -0.00354 0.00238 0.00840 0.00993 18 6D 0 -0.00029 0.00036 0.00065 0.00815 0.00308 19 6D+1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 20 6D-1 -0.00000 0.00000 0.00000 -0.00000 -0.00000 21 6D+2 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 22 6D-2 -0.00000 0.00000 0.00000 -0.00000 0.00000 23 7D 0 -0.00140 -0.00002 0.00108 0.00898 0.00502 24 7D+1 0.00000 0.00000 0.00000 -0.00000 -0.00000 25 7D-1 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 26 7D+2 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 27 7D-2 -0.00000 0.00000 0.00000 -0.00000 -0.00000 28 2 N 1S 0.55721 -0.00002 -0.00028 -0.10884 0.01148 29 2S 0.46577 -0.00005 0.00003 -0.17136 0.01804 30 2PX 0.00000 -0.00000 -0.00000 0.00000 -0.00000 31 2PY -0.00000 0.00000 -0.00000 -0.00000 -0.00000 32 2PZ -0.00089 -0.00010 0.00103 0.03782 -0.15260 33 3S 0.01563 0.00257 0.00151 0.46713 -0.05332 34 3PX -0.00000 0.00000 0.00000 0.00000 -0.00000 35 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 3PZ 0.00311 -0.00105 -0.00533 0.03467 -0.20893 37 4S 0.00154 -0.01725 -0.03262 0.28304 0.04941 38 4PX -0.00000 -0.00000 -0.00000 0.00000 -0.00000 39 4PY -0.00000 0.00000 -0.00000 -0.00000 -0.00000 40 4PZ 0.00099 -0.00201 -0.01170 -0.02282 -0.05227 41 5S 0.00888 0.00666 0.01191 -0.05324 -0.01794 42 5PX 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 43 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 5PZ 0.00150 -0.00829 0.00801 0.00006 0.03149 45 6D 0 0.00063 0.00063 0.00017 0.01391 -0.00273 46 6D+1 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 47 6D-1 -0.00000 -0.00000 0.00000 0.00000 0.00000 48 6D+2 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 49 6D-2 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 50 7D 0 0.00280 -0.00654 -0.00902 0.01309 0.01853 51 7D+1 0.00000 -0.00000 0.00000 0.00000 -0.00000 52 7D-1 0.00000 0.00000 -0.00000 -0.00000 -0.00000 53 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 54 7D-2 0.00000 -0.00000 -0.00000 0.00000 0.00000 55 3 C 1S -0.00006 0.00022 0.56286 -0.05982 0.05481 56 2S 0.00057 -0.00014 0.46326 -0.09080 0.08475 57 2PX -0.00000 -0.00000 0.00000 0.00000 -0.00000 58 2PY -0.00000 0.00000 -0.00000 -0.00000 0.00000 59 2PZ -0.00035 -0.00009 -0.00165 -0.09162 0.07747 60 3S -0.00318 0.00541 0.02607 0.23161 -0.23876 61 3PX 0.00000 0.00000 -0.00000 0.00000 0.00000 62 3PY 0.00000 -0.00000 0.00000 0.00000 -0.00000 63 3PZ 0.00498 -0.00436 -0.01086 -0.10769 0.10136 64 4S -0.00589 0.00874 0.00844 0.08775 -0.13173 65 4PX 0.00000 0.00000 0.00000 -0.00000 0.00000 66 4PY -0.00000 -0.00000 -0.00000 -0.00000 0.00000 67 4PZ 0.00145 -0.00255 -0.00784 -0.02112 0.03582 68 5S -0.00474 0.00706 -0.01485 0.01333 -0.02395 69 5PX -0.00000 -0.00000 -0.00000 0.00000 0.00000 70 5PY -0.00000 -0.00000 -0.00000 0.00000 -0.00000 71 5PZ 0.00177 -0.00143 0.00556 -0.00476 0.00182 72 6D 0 -0.00116 0.00045 0.00211 0.01728 -0.01432 73 6D+1 0.00000 0.00000 0.00000 -0.00000 0.00000 74 6D-1 0.00000 0.00000 -0.00000 -0.00000 0.00000 75 6D+2 -0.00000 0.00000 -0.00000 -0.00000 0.00000 76 6D-2 -0.00000 -0.00000 0.00000 0.00000 0.00000 77 7D 0 -0.00194 0.00076 0.00292 0.01231 -0.00944 78 7D+1 0.00000 -0.00000 -0.00000 0.00000 -0.00000 79 7D-1 -0.00000 0.00000 0.00000 0.00000 -0.00000 80 7D+2 -0.00000 -0.00000 0.00000 0.00000 -0.00000 81 7D-2 0.00000 0.00000 -0.00000 0.00000 -0.00000 82 4 H 1S -0.00004 0.00022 -0.00002 0.01906 0.06514 83 2S -0.00087 -0.00327 0.00038 0.02586 0.07742 84 3S -0.00013 0.00188 -0.00021 -0.00007 -0.00010 85 4PX -0.00000 -0.00000 -0.00000 0.00000 0.00000 86 4PY 0.00026 0.00180 -0.00017 -0.00436 -0.01251 87 4PZ -0.00007 -0.00064 -0.00008 0.00233 0.00492 88 5 H 1S -0.00004 0.00022 -0.00002 0.01906 0.06514 89 2S -0.00087 -0.00327 0.00038 0.02586 0.07742 90 3S -0.00013 0.00188 -0.00021 -0.00007 -0.00010 91 4PX 0.00023 0.00156 -0.00015 -0.00378 -0.01083 92 4PY -0.00013 -0.00090 0.00009 0.00218 0.00626 93 4PZ -0.00007 -0.00064 -0.00008 0.00233 0.00492 94 6 H 1S -0.00004 0.00022 -0.00002 0.01906 0.06514 95 2S -0.00087 -0.00327 0.00038 0.02586 0.07742 96 3S -0.00013 0.00188 -0.00021 -0.00007 -0.00010 97 4PX -0.00023 -0.00156 0.00015 0.00378 0.01083 98 4PY -0.00013 -0.00090 0.00009 0.00218 0.00626 99 4PZ -0.00007 -0.00064 -0.00008 0.00233 0.00492 6 7 8 9 10 O O O O O Eigenvalues -- -0.56579 -0.48631 -0.48631 -0.34939 -0.34939 1 1 C 1S 0.03689 0.00000 -0.00000 -0.00000 0.00000 2 2S 0.05801 -0.00000 -0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.19282 0.00000 -0.09680 4 2PY -0.00000 0.19282 -0.00000 -0.09680 -0.00000 5 2PZ 0.17001 0.00000 0.00000 -0.00000 -0.00000 6 3S -0.15530 0.00000 0.00000 0.00000 -0.00000 7 3PX -0.00000 0.00000 0.27194 0.00000 -0.11950 8 3PY -0.00000 0.27194 -0.00000 -0.11950 -0.00000 9 3PZ 0.23269 0.00000 -0.00000 0.00000 0.00000 10 4S -0.14694 0.00000 -0.00000 0.00000 0.00000 11 4PX -0.00000 0.00000 0.17124 0.00000 -0.09208 12 4PY -0.00000 0.17124 -0.00000 -0.09208 -0.00000 13 4PZ 0.12810 0.00000 -0.00000 0.00000 0.00000 14 5S -0.00606 -0.00000 -0.00000 0.00000 0.00000 15 5PX -0.00000 0.00000 0.01555 0.00000 -0.01434 16 5PY 0.00000 0.01555 -0.00000 -0.01434 -0.00000 17 5PZ 0.00754 -0.00000 -0.00000 0.00000 0.00000 18 6D 0 0.01795 -0.00000 0.00000 0.00000 -0.00000 19 6D+1 0.00000 -0.00000 -0.00113 -0.00000 0.01213 20 6D-1 0.00000 -0.00113 0.00000 0.01213 0.00000 21 6D+2 -0.00000 -0.01010 0.00000 0.00687 0.00000 22 6D-2 -0.00000 -0.00000 -0.01010 -0.00000 0.00687 23 7D 0 0.01733 0.00000 -0.00000 -0.00000 0.00000 24 7D+1 0.00000 0.00000 0.00866 -0.00000 0.03143 25 7D-1 -0.00000 0.00866 -0.00000 0.03143 0.00000 26 7D+2 0.00000 -0.00585 0.00000 -0.00108 -0.00000 27 7D-2 0.00000 -0.00000 -0.00585 0.00000 -0.00108 28 2 N 1S -0.03904 -0.00000 0.00000 -0.00000 0.00000 29 2S -0.06292 -0.00000 0.00000 -0.00000 -0.00000 30 2PX 0.00000 0.00000 0.11480 -0.00000 0.20889 31 2PY -0.00000 0.11480 -0.00000 0.20889 0.00000 32 2PZ -0.15854 -0.00000 -0.00000 0.00000 0.00000 33 3S 0.17915 0.00000 -0.00000 0.00000 0.00000 34 3PX 0.00000 0.00000 0.17525 -0.00000 0.31435 35 3PY -0.00000 0.17525 -0.00000 0.31435 0.00000 36 3PZ -0.22399 -0.00000 0.00000 0.00000 -0.00000 37 4S 0.25150 -0.00000 0.00000 0.00000 -0.00000 38 4PX 0.00000 0.00000 0.11587 -0.00000 0.25741 39 4PY 0.00000 0.11587 -0.00000 0.25741 0.00000 40 4PZ -0.08420 0.00000 -0.00000 0.00000 0.00000 41 5S -0.02365 0.00000 0.00000 0.00000 -0.00000 42 5PX 0.00000 -0.00000 -0.01209 -0.00000 0.04895 43 5PY -0.00000 -0.01209 0.00000 0.04895 0.00000 44 5PZ 0.02874 -0.00000 -0.00000 0.00000 0.00000 45 6D 0 -0.00004 0.00000 -0.00000 0.00000 0.00000 46 6D+1 -0.00000 -0.00000 -0.00121 -0.00000 0.00967 47 6D-1 0.00000 -0.00121 0.00000 0.00967 0.00000 48 6D+2 0.00000 -0.00012 0.00000 0.00006 0.00000 49 6D-2 0.00000 -0.00000 -0.00012 -0.00000 0.00006 50 7D 0 0.02169 -0.00000 0.00000 0.00000 -0.00000 51 7D+1 -0.00000 -0.00000 -0.01288 -0.00000 0.02683 52 7D-1 -0.00000 -0.01288 0.00000 0.02683 0.00000 53 7D+2 -0.00000 -0.00172 0.00000 0.00224 0.00000 54 7D-2 -0.00000 -0.00000 -0.00172 -0.00000 0.00224 55 3 C 1S 0.04290 0.00000 -0.00000 0.00000 0.00000 56 2S 0.06784 -0.00000 0.00000 0.00000 -0.00000 57 2PX 0.00000 0.00000 0.04836 -0.00000 0.15173 58 2PY -0.00000 0.04836 -0.00000 0.15173 0.00000 59 2PZ 0.04209 -0.00000 0.00000 -0.00000 -0.00000 60 3S -0.20510 0.00000 -0.00000 0.00000 0.00000 61 3PX 0.00000 0.00000 0.07274 -0.00000 0.21584 62 3PY -0.00000 0.07274 -0.00000 0.21584 0.00000 63 3PZ 0.06266 -0.00000 0.00000 0.00000 0.00000 64 4S -0.15561 -0.00000 0.00000 -0.00000 -0.00000 65 4PX -0.00000 0.00000 0.03516 -0.00000 0.13123 66 4PY 0.00000 0.03516 -0.00000 0.13123 0.00000 67 4PZ 0.02896 0.00000 -0.00000 0.00000 0.00000 68 5S -0.00008 0.00000 0.00000 -0.00000 -0.00000 69 5PX -0.00000 0.00000 0.00755 -0.00000 0.00635 70 5PY 0.00000 0.00755 -0.00000 0.00635 0.00000 71 5PZ -0.01010 -0.00000 -0.00000 -0.00000 0.00000 72 6D 0 -0.00843 0.00000 -0.00000 0.00000 0.00000 73 6D+1 -0.00000 -0.00000 -0.00985 0.00000 -0.02062 74 6D-1 -0.00000 -0.00985 0.00000 -0.02062 -0.00000 75 6D+2 0.00000 0.00000 -0.00000 0.00002 0.00000 76 6D-2 -0.00000 0.00000 0.00000 -0.00000 0.00002 77 7D 0 -0.00349 -0.00000 -0.00000 -0.00000 0.00000 78 7D+1 0.00000 -0.00000 -0.01522 0.00000 -0.02462 79 7D-1 -0.00000 -0.01522 0.00000 -0.02462 -0.00000 80 7D+2 0.00000 0.00016 -0.00000 -0.00023 -0.00000 81 7D-2 0.00000 0.00000 0.00016 0.00000 -0.00023 82 4 H 1S -0.08023 0.14453 -0.00000 -0.09724 -0.00000 83 2S -0.10328 0.20010 -0.00000 -0.15669 -0.00000 84 3S -0.00622 0.05666 -0.00000 -0.08769 -0.00000 85 4PX -0.00000 0.00000 0.01112 0.00000 -0.00503 86 4PY 0.01365 -0.01447 0.00000 0.01104 0.00000 87 4PZ 0.00286 0.00853 -0.00000 -0.00832 -0.00000 88 5 H 1S -0.08023 -0.07226 0.12517 0.04862 -0.08421 89 2S -0.10328 -0.10005 0.17329 0.07835 -0.13570 90 3S -0.00622 -0.02833 0.04907 0.04385 -0.07595 91 4PX 0.01182 0.01108 -0.00807 -0.00696 0.00702 92 4PY -0.00682 0.00472 0.01108 -0.00101 -0.00696 93 4PZ 0.00286 -0.00426 0.00738 0.00416 -0.00721 94 6 H 1S -0.08023 -0.07226 -0.12517 0.04862 0.08421 95 2S -0.10328 -0.10005 -0.17329 0.07835 0.13570 96 3S -0.00622 -0.02833 -0.04907 0.04385 0.07595 97 4PX -0.01182 -0.01108 -0.00807 0.00696 0.00702 98 4PY -0.00682 0.00472 -0.01108 -0.00101 0.00696 99 4PZ 0.00286 -0.00426 -0.00738 0.00416 0.00721 11 12 13 14 15 O V V V V Eigenvalues -- -0.31185 -0.00826 0.00697 0.00697 0.03533 1 1 C 1S -0.00610 0.04561 -0.00000 -0.00000 0.00370 2 2S -0.00970 0.07548 -0.00000 -0.00000 0.00608 3 2PX -0.00000 0.00000 -0.00000 0.04816 -0.00000 4 2PY -0.00000 -0.00000 0.04816 0.00000 -0.00000 5 2PZ 0.04181 0.02465 -0.00000 -0.00000 -0.00819 6 3S 0.03100 -0.26531 0.00000 -0.00000 -0.00817 7 3PX 0.00000 -0.00000 -0.00000 0.08773 0.00000 8 3PY -0.00000 0.00000 0.08773 0.00000 -0.00000 9 3PZ 0.06284 0.05454 -0.00000 0.00000 0.00578 10 4S 0.03355 -0.27983 -0.00000 0.00000 0.00529 11 4PX -0.00000 0.00000 -0.00000 0.22148 0.00000 12 4PY -0.00000 0.00000 0.22147 0.00000 -0.00000 13 4PZ 0.05422 0.31382 -0.00000 0.00000 -0.19993 14 5S -0.06173 2.17993 -0.00001 0.00000 -1.33915 15 5PX -0.00000 0.00000 0.00000 -0.47522 0.00000 16 5PY -0.00000 0.00000 -0.47523 -0.00000 0.00000 17 5PZ -0.01612 -0.04382 -0.00000 0.00000 -1.79701 18 6D 0 0.00214 -0.00030 0.00000 -0.00000 0.01152 19 6D+1 -0.00000 0.00000 -0.00000 0.01310 -0.00000 20 6D-1 -0.00000 -0.00000 0.01310 0.00000 0.00000 21 6D+2 -0.00000 0.00000 0.00493 0.00000 0.00000 22 6D-2 -0.00000 0.00000 -0.00000 0.00493 0.00000 23 7D 0 0.00206 0.05047 -0.00000 0.00000 0.03444 24 7D+1 -0.00000 0.00000 -0.00000 0.04320 -0.00000 25 7D-1 0.00000 -0.00000 0.04320 0.00000 0.00000 26 7D+2 0.00000 -0.00000 -0.00490 -0.00000 0.00000 27 7D-2 -0.00000 0.00000 0.00000 -0.00490 -0.00000 28 2 N 1S 0.02895 -0.00236 0.00000 0.00000 -0.02013 29 2S 0.04724 -0.00347 0.00000 0.00000 -0.03369 30 2PX -0.00000 0.00000 -0.00000 0.14491 -0.00000 31 2PY 0.00000 0.00000 0.14491 0.00000 0.00000 32 2PZ -0.08751 -0.01989 0.00000 0.00000 -0.04246 33 3S -0.14453 0.00819 -0.00000 0.00000 0.11142 34 3PX -0.00000 0.00000 -0.00000 0.23186 -0.00000 35 3PY 0.00000 0.00000 0.23186 0.00000 0.00000 36 3PZ -0.12097 -0.03073 0.00000 -0.00000 -0.05361 37 4S -0.17546 -0.28747 0.00000 -0.00000 0.61965 38 4PX 0.00000 0.00000 -0.00000 0.24094 -0.00000 39 4PY -0.00000 -0.00000 0.24094 0.00000 0.00000 40 4PZ -0.06710 0.01703 -0.00000 0.00000 0.15271 41 5S -0.07731 -1.46962 -0.00000 0.00000 2.87164 42 5PX 0.00000 0.00000 -0.00000 0.61111 -0.00000 43 5PY 0.00000 -0.00000 0.61111 0.00000 0.00000 44 5PZ -0.05356 0.21241 -0.00001 0.00000 0.24185 45 6D 0 -0.00319 -0.00415 -0.00000 0.00000 0.00092 46 6D+1 -0.00000 -0.00000 0.00000 -0.01123 0.00000 47 6D-1 0.00000 -0.00000 -0.01123 -0.00000 -0.00000 48 6D+2 0.00000 -0.00000 0.00017 0.00000 0.00000 49 6D-2 0.00000 0.00000 -0.00000 0.00017 -0.00000 50 7D 0 0.00740 -0.04661 0.00000 -0.00000 0.03109 51 7D+1 -0.00000 -0.00000 0.00000 -0.03354 -0.00000 52 7D-1 0.00000 0.00000 -0.03354 -0.00000 -0.00000 53 7D+2 -0.00000 0.00000 0.00366 0.00000 -0.00000 54 7D-2 0.00000 -0.00000 -0.00000 0.00366 0.00000 55 3 C 1S -0.08128 0.01448 0.00000 -0.00000 -0.01512 56 2S -0.13053 0.02366 0.00000 -0.00000 -0.02506 57 2PX 0.00000 -0.00000 0.00000 -0.16794 0.00000 58 2PY 0.00000 0.00000 -0.16794 -0.00000 -0.00000 59 2PZ 0.20301 0.01079 -0.00000 -0.00000 0.03428 60 3S 0.36269 -0.07745 -0.00000 0.00000 0.09600 61 3PX 0.00000 -0.00000 0.00000 -0.24546 0.00000 62 3PY 0.00000 -0.00000 -0.24546 -0.00000 -0.00000 63 3PZ 0.26542 -0.00433 0.00000 0.00000 0.08811 64 4S 0.57330 0.12677 0.00000 -0.00000 -0.61094 65 4PX -0.00000 -0.00000 0.00000 -0.41569 0.00000 66 4PY -0.00000 0.00000 -0.41569 -0.00000 -0.00000 67 4PZ 0.15203 -0.17703 0.00000 0.00000 0.45917 68 5S 0.18096 0.48040 0.00001 -0.00000 -0.85197 69 5PX 0.00000 -0.00000 0.00000 -0.60021 0.00000 70 5PY -0.00000 -0.00000 -0.60021 -0.00000 0.00000 71 5PZ -0.01406 -0.14580 -0.00000 0.00000 0.06462 72 6D 0 -0.01691 -0.00276 -0.00000 0.00000 0.00136 73 6D+1 0.00000 -0.00000 0.00000 -0.00842 0.00000 74 6D-1 -0.00000 0.00000 -0.00842 -0.00000 -0.00000 75 6D+2 -0.00000 0.00000 0.00002 0.00000 -0.00000 76 6D-2 -0.00000 -0.00000 -0.00000 0.00002 0.00000 77 7D 0 -0.01622 0.02771 -0.00000 0.00000 -0.04548 78 7D+1 0.00000 -0.00000 0.00000 -0.01550 -0.00000 79 7D-1 0.00000 -0.00000 -0.01550 -0.00000 0.00000 80 7D+2 0.00000 -0.00000 0.00080 0.00000 0.00000 81 7D-2 -0.00000 0.00000 -0.00000 0.00080 -0.00000 82 4 H 1S -0.00715 -0.00377 -0.03941 -0.00000 -0.01505 83 2S -0.01190 0.07270 -0.13227 -0.00000 -0.01796 84 3S -0.00728 -0.12696 -0.31042 -0.00000 -0.15459 85 4PX 0.00000 0.00000 -0.00000 0.00210 0.00000 86 4PY 0.00095 0.01322 -0.00312 -0.00000 -0.00417 87 4PZ 0.00220 -0.00595 0.00344 0.00000 -0.01126 88 5 H 1S -0.00715 -0.00377 0.01970 -0.03413 -0.01505 89 2S -0.01190 0.07270 0.06613 -0.11455 -0.01796 90 3S -0.00728 -0.12696 0.15521 -0.26883 -0.15459 91 4PX 0.00082 0.01145 0.00226 -0.00181 -0.00361 92 4PY -0.00047 -0.00661 0.00079 0.00226 0.00209 93 4PZ 0.00220 -0.00595 -0.00172 0.00298 -0.01126 94 6 H 1S -0.00715 -0.00377 0.01970 0.03413 -0.01505 95 2S -0.01190 0.07270 0.06613 0.11455 -0.01796 96 3S -0.00728 -0.12696 0.15521 0.26883 -0.15459 97 4PX -0.00082 -0.01145 -0.00226 -0.00181 0.00361 98 4PY -0.00047 -0.00661 0.00079 -0.00226 0.00209 99 4PZ 0.00220 -0.00595 -0.00172 -0.00298 -0.01126 16 17 18 19 20 V V V V V Eigenvalues -- 0.04803 0.04803 0.07037 0.09753 0.09753 1 1 C 1S -0.00000 -0.00000 -0.00435 0.00000 -0.00000 2 2S -0.00000 -0.00000 -0.00824 0.00000 -0.00000 3 2PX 0.00000 -0.06535 -0.00000 -0.00000 0.07881 4 2PY -0.06535 -0.00000 -0.00000 0.07881 0.00000 5 2PZ 0.00000 0.00000 -0.05151 0.00000 -0.00000 6 3S -0.00000 -0.00000 0.06801 -0.00000 -0.00000 7 3PX 0.00000 -0.12678 -0.00000 -0.00000 0.10488 8 3PY -0.12678 -0.00000 -0.00000 0.10488 0.00000 9 3PZ 0.00000 0.00000 -0.08868 0.00000 0.00000 10 4S 0.00000 0.00000 -0.82235 0.00001 0.00000 11 4PX 0.00000 -0.02501 -0.00000 -0.00000 0.57300 12 4PY -0.02501 -0.00000 -0.00000 0.57300 0.00000 13 4PZ 0.00000 0.00000 -0.79912 0.00001 0.00000 14 5S 0.00002 0.00000 -4.31854 0.00007 0.00000 15 5PX -0.00000 1.58832 -0.00000 0.00000 -0.33027 16 5PY 1.58832 0.00000 0.00000 -0.33026 -0.00000 17 5PZ 0.00001 0.00000 -2.01775 0.00003 0.00000 18 6D 0 -0.00000 -0.00000 0.01199 -0.00000 -0.00000 19 6D+1 -0.00000 0.00765 0.00000 -0.00000 0.00775 20 6D-1 0.00765 0.00000 -0.00000 0.00775 0.00000 21 6D+2 0.00737 0.00000 -0.00000 0.00722 0.00000 22 6D-2 -0.00000 0.00737 -0.00000 -0.00000 0.00722 23 7D 0 0.00000 0.00000 -0.02195 0.00000 0.00000 24 7D+1 -0.00000 0.02576 0.00000 -0.00000 0.00869 25 7D-1 0.02576 0.00000 0.00000 0.00869 0.00000 26 7D+2 0.02944 0.00000 0.00000 -0.00542 -0.00000 27 7D-2 -0.00000 0.02944 0.00000 0.00000 -0.00542 28 2 N 1S 0.00000 0.00000 -0.01808 -0.00000 -0.00000 29 2S 0.00000 0.00000 -0.03001 -0.00000 -0.00000 30 2PX -0.00000 0.07389 0.00000 0.00000 -0.00239 31 2PY 0.07389 0.00000 -0.00000 -0.00239 -0.00000 32 2PZ 0.00000 0.00000 -0.01319 0.00000 0.00000 33 3S -0.00000 -0.00000 0.10378 0.00000 0.00000 34 3PX -0.00000 0.09993 0.00000 0.00000 -0.01018 35 3PY 0.09993 0.00000 0.00000 -0.01018 -0.00000 36 3PZ 0.00000 0.00000 -0.03161 0.00000 0.00000 37 4S -0.00001 -0.00000 -0.41780 -0.00001 -0.00000 38 4PX -0.00000 0.22074 0.00000 -0.00000 0.06207 39 4PY 0.22074 0.00000 -0.00000 0.06207 0.00000 40 4PZ -0.00000 0.00000 -0.90485 0.00000 0.00000 41 5S -0.00001 0.00000 -0.12439 0.00002 0.00000 42 5PX 0.00000 -0.43527 0.00000 0.00000 -0.13284 43 5PY -0.43528 -0.00000 0.00000 -0.13285 -0.00000 44 5PZ 0.00001 0.00000 -3.46614 0.00004 0.00000 45 6D 0 0.00000 0.00000 -0.00190 0.00000 0.00000 46 6D+1 0.00000 -0.00548 0.00000 0.00000 -0.01142 47 6D-1 -0.00548 -0.00000 0.00000 -0.01142 -0.00000 48 6D+2 0.00078 0.00000 0.00000 0.00044 0.00000 49 6D-2 -0.00000 0.00078 -0.00000 -0.00000 0.00044 50 7D 0 -0.00000 -0.00000 -0.02759 -0.00000 -0.00000 51 7D+1 0.00000 -0.01614 -0.00000 0.00000 -0.01165 52 7D-1 -0.01614 -0.00000 -0.00000 -0.01165 -0.00000 53 7D+2 0.00246 0.00000 -0.00000 0.00796 0.00000 54 7D-2 -0.00000 0.00246 -0.00000 -0.00000 0.00796 55 3 C 1S -0.00000 -0.00000 0.02884 0.00000 0.00000 56 2S -0.00000 -0.00000 0.04741 0.00000 0.00000 57 2PX 0.00000 -0.11836 -0.00000 0.00000 -0.11754 58 2PY -0.11836 -0.00000 0.00000 -0.11754 -0.00000 59 2PZ -0.00000 -0.00000 -0.02310 -0.00000 -0.00000 60 3S 0.00000 0.00000 -0.16721 0.00000 0.00000 61 3PX 0.00000 -0.19187 -0.00000 0.00000 -0.13580 62 3PY -0.19187 -0.00000 0.00000 -0.13580 -0.00000 63 3PZ -0.00000 0.00000 -0.13041 -0.00000 -0.00000 64 4S 0.00001 -0.00000 1.63471 -0.00001 -0.00000 65 4PX 0.00000 -0.23931 -0.00000 0.00000 -0.44636 66 4PY -0.23930 -0.00000 0.00000 -0.44636 -0.00000 67 4PZ -0.00000 0.00000 -0.83833 -0.00000 -0.00000 68 5S -0.00002 -0.00000 5.73567 -0.00009 -0.00000 69 5PX 0.00000 -0.08776 -0.00000 -0.00000 1.30212 70 5PY -0.08776 -0.00000 -0.00000 1.30212 0.00000 71 5PZ 0.00001 0.00000 -0.48822 0.00004 0.00000 72 6D 0 0.00000 0.00000 0.00221 -0.00000 0.00000 73 6D+1 0.00000 -0.00327 -0.00000 -0.00000 0.00566 74 6D-1 -0.00327 -0.00000 -0.00000 0.00566 0.00000 75 6D+2 -0.00002 -0.00000 -0.00000 0.00000 0.00000 76 6D-2 0.00000 -0.00002 -0.00000 -0.00000 0.00000 77 7D 0 0.00000 -0.00000 0.10110 0.00000 0.00000 78 7D+1 0.00000 -0.00835 0.00000 -0.00000 0.02752 79 7D-1 -0.00835 -0.00000 -0.00000 0.02752 0.00000 80 7D+2 0.00302 0.00000 0.00000 0.00354 0.00000 81 7D-2 -0.00000 0.00302 -0.00000 -0.00000 0.00354 82 4 H 1S -0.05700 -0.00000 -0.01250 -0.03384 -0.00000 83 2S -0.02632 -0.00000 -0.00389 -0.15789 -0.00000 84 3S -0.62604 -0.00000 -0.46449 -0.78625 -0.00000 85 4PX -0.00000 0.00526 -0.00000 -0.00000 0.00608 86 4PY 0.00886 0.00000 -0.00967 -0.00410 -0.00000 87 4PZ -0.00141 -0.00000 -0.00581 0.00836 0.00000 88 5 H 1S 0.02850 -0.04936 -0.01250 0.01692 -0.02930 89 2S 0.01316 -0.02279 -0.00389 0.07895 -0.13674 90 3S 0.31302 -0.54216 -0.46449 0.39313 -0.68091 91 4PX -0.00156 0.00796 -0.00837 0.00441 -0.00156 92 4PY 0.00616 -0.00156 0.00483 0.00353 0.00441 93 4PZ 0.00071 -0.00122 -0.00581 -0.00418 0.00724 94 6 H 1S 0.02850 0.04936 -0.01250 0.01692 0.02930 95 2S 0.01316 0.02279 -0.00389 0.07895 0.13674 96 3S 0.31302 0.54216 -0.46449 0.39313 0.68091 97 4PX 0.00156 0.00796 0.00837 -0.00441 -0.00156 98 4PY 0.00616 0.00156 0.00483 0.00353 -0.00441 99 4PZ 0.00071 0.00122 -0.00581 -0.00418 -0.00724 21 22 23 24 25 V V V V V Eigenvalues -- 0.11676 0.14564 0.14564 0.17365 0.19651 1 1 C 1S -0.00961 0.00000 0.00000 -0.06302 -0.02673 2 2S -0.01600 0.00000 0.00000 -0.10388 -0.04008 3 2PX -0.00000 -0.14457 -0.00000 -0.00000 -0.00000 4 2PY 0.00000 0.00000 -0.14457 -0.00000 0.00000 5 2PZ -0.05626 0.00000 -0.00000 0.15540 -0.11861 6 3S 0.07168 0.00000 -0.00000 0.28406 0.01191 7 3PX -0.00000 -0.15505 -0.00000 -0.00000 -0.00000 8 3PY 0.00000 0.00000 -0.15505 -0.00000 0.00000 9 3PZ -0.10374 0.00000 -0.00000 0.32681 -0.23365 10 4S -0.20250 -0.00000 -0.00000 2.11221 2.20162 11 4PX -0.00000 -1.43972 -0.00000 -0.00000 -0.00000 12 4PY 0.00001 0.00000 -1.43971 -0.00000 0.00002 13 4PZ -0.53318 -0.00000 0.00000 1.16677 -0.69339 14 5S -8.53462 -0.00000 -0.00003 -0.03132 10.41580 15 5PX -0.00000 -1.45359 -0.00000 -0.00000 -0.00000 16 5PY 0.00001 0.00000 -1.45359 0.00000 0.00006 17 5PZ -3.56939 0.00000 -0.00001 -1.23615 3.72995 18 6D 0 0.00601 -0.00000 -0.00000 -0.01573 0.01875 19 6D+1 0.00000 -0.00145 -0.00000 -0.00000 -0.00000 20 6D-1 0.00000 0.00000 -0.00145 0.00000 0.00000 21 6D+2 0.00000 0.00000 -0.01612 -0.00000 -0.00000 22 6D-2 -0.00000 -0.01612 -0.00000 -0.00000 -0.00000 23 7D 0 -0.01417 -0.00000 0.00000 0.05660 0.01249 24 7D+1 0.00000 0.05055 0.00000 -0.00000 0.00000 25 7D-1 -0.00000 -0.00000 0.05055 -0.00000 -0.00000 26 7D+2 -0.00000 0.00000 -0.01676 -0.00000 -0.00000 27 7D-2 -0.00000 -0.01676 -0.00000 -0.00000 -0.00000 28 2 N 1S 0.00186 0.00000 0.00000 0.04356 -0.03160 29 2S 0.00404 0.00000 0.00000 0.07115 -0.05048 30 2PX 0.00000 0.08655 0.00000 0.00000 0.00000 31 2PY -0.00000 -0.00000 0.08655 0.00000 0.00001 32 2PZ -0.03586 0.00000 -0.00000 0.11678 -0.06046 33 3S -0.04299 -0.00000 0.00000 -0.15539 0.10494 34 3PX 0.00000 0.10859 0.00000 0.00000 0.00000 35 3PY -0.00000 -0.00000 0.10859 0.00000 0.00001 36 3PZ -0.04644 0.00000 -0.00000 0.13272 -0.07304 37 4S 0.43946 0.00000 -0.00000 -1.85705 0.98835 38 4PX 0.00000 0.45704 0.00000 0.00000 0.00000 39 4PY -0.00000 -0.00000 0.45704 0.00000 0.00004 40 4PZ -0.13945 -0.00000 0.00000 0.41720 -0.26210 41 5S -1.22126 0.00000 0.00003 -3.59631 -5.06182 42 5PX 0.00000 0.39844 0.00000 0.00000 0.00000 43 5PY -0.00001 -0.00000 0.39843 -0.00002 -0.00023 44 5PZ -3.24591 -0.00000 0.00000 -1.62624 3.17299 45 6D 0 -0.00627 -0.00000 -0.00000 0.02757 -0.00013 46 6D+1 -0.00000 -0.00162 -0.00000 -0.00000 0.00000 47 6D-1 -0.00000 0.00000 -0.00162 -0.00000 0.00000 48 6D+2 0.00000 0.00000 -0.00159 -0.00000 -0.00000 49 6D-2 -0.00000 -0.00159 -0.00000 -0.00000 -0.00000 50 7D 0 0.01348 0.00000 -0.00000 -0.05137 0.02743 51 7D+1 -0.00000 0.00391 0.00000 0.00000 0.00000 52 7D-1 -0.00000 -0.00000 0.00391 -0.00000 -0.00000 53 7D+2 0.00000 0.00000 -0.02478 -0.00000 0.00000 54 7D-2 -0.00000 -0.02478 -0.00000 -0.00000 -0.00000 55 3 C 1S 0.00701 -0.00000 0.00000 -0.03218 -0.00265 56 2S 0.01403 -0.00000 0.00000 -0.05410 -0.00229 57 2PX -0.00000 -0.10867 -0.00000 -0.00000 -0.00000 58 2PY -0.00000 0.00000 -0.10868 -0.00000 0.00000 59 2PZ 0.02338 0.00000 0.00000 -0.09444 0.03275 60 3S -0.09949 0.00000 -0.00000 0.16644 -0.02726 61 3PX -0.00000 -0.14500 -0.00000 -0.00000 -0.00000 62 3PY -0.00000 0.00000 -0.14500 -0.00000 -0.00000 63 3PZ 0.03215 -0.00000 0.00000 -0.23028 0.09686 64 4S 0.40306 0.00000 -0.00001 1.41365 0.14464 65 4PX -0.00000 -0.55937 -0.00000 -0.00000 -0.00000 66 4PY 0.00000 0.00000 -0.55937 -0.00000 0.00001 67 4PZ 0.11905 -0.00000 0.00000 -0.49529 -0.12504 68 5S 9.55548 -0.00000 0.00001 3.96341 -5.34284 69 5PX 0.00000 0.64237 0.00000 0.00000 -0.00000 70 5PY 0.00001 -0.00000 0.64237 0.00001 0.00011 71 5PZ -4.50220 0.00000 -0.00001 -1.17194 1.67890 72 6D 0 -0.00770 0.00000 -0.00000 0.01359 -0.00368 73 6D+1 -0.00000 -0.00844 -0.00000 -0.00000 -0.00000 74 6D-1 0.00000 0.00000 -0.00844 -0.00000 -0.00000 75 6D+2 0.00000 -0.00000 0.00014 0.00000 0.00000 76 6D-2 0.00000 0.00014 0.00000 0.00000 0.00000 77 7D 0 -0.05587 0.00000 0.00000 0.05972 0.02725 78 7D+1 0.00000 0.03977 0.00000 0.00000 0.00000 79 7D-1 -0.00000 -0.00000 0.03977 0.00000 0.00000 80 7D+2 0.00000 0.00000 -0.01526 -0.00000 -0.00000 81 7D-2 -0.00000 -0.01526 -0.00000 -0.00000 -0.00000 82 4 H 1S -0.01322 -0.00000 0.04855 -0.01094 -0.03752 83 2S -0.07131 -0.00000 0.22627 0.08267 -0.15910 84 3S -0.17406 -0.00000 2.51944 -1.02300 -1.28826 85 4PX -0.00000 -0.02136 -0.00000 -0.00000 -0.00000 86 4PY -0.00852 -0.00000 0.01127 -0.00926 -0.00409 87 4PZ -0.00300 -0.00000 0.00443 0.01900 -0.01874 88 5 H 1S -0.01322 0.04205 -0.02428 -0.01094 -0.03752 89 2S -0.07130 0.19596 -0.11314 0.08267 -0.15908 90 3S -0.17404 2.18190 -1.25971 -1.02301 -1.28828 91 4PX -0.00738 0.00311 -0.01413 -0.00802 -0.00354 92 4PY 0.00426 -0.01413 -0.01320 0.00463 0.00204 93 4PZ -0.00300 0.00384 -0.00221 0.01900 -0.01874 94 6 H 1S -0.01322 -0.04205 -0.02428 -0.01094 -0.03752 95 2S -0.07130 -0.19596 -0.11314 0.08267 -0.15908 96 3S -0.17404 -2.18190 -1.25971 -1.02301 -1.28828 97 4PX 0.00738 0.00311 0.01413 0.00802 0.00354 98 4PY 0.00426 0.01413 -0.01320 0.00463 0.00204 99 4PZ -0.00300 -0.00384 -0.00221 0.01900 -0.01874 26 27 28 29 30 V V V V V Eigenvalues -- 0.20125 0.20125 0.24330 0.31376 0.39185 1 1 C 1S 0.00000 -0.00000 -0.02091 0.02168 -0.01869 2 2S 0.00000 -0.00000 -0.03329 0.03396 -0.03492 3 2PX -0.03221 -0.00000 -0.00000 0.00000 0.00000 4 2PY 0.00000 -0.03221 0.00000 -0.00000 0.00000 5 2PZ 0.00000 -0.00001 -0.10510 -0.06203 0.12056 6 3S -0.00000 0.00000 0.03325 -0.02215 0.20553 7 3PX -0.05765 -0.00000 -0.00000 0.00000 0.00000 8 3PY 0.00000 -0.05765 0.00000 -0.00000 0.00000 9 3PZ 0.00000 -0.00001 -0.03135 -0.09262 0.13999 10 4S -0.00000 0.00019 2.08263 -2.83103 -2.14018 11 4PX -0.31357 -0.00000 -0.00000 0.00000 -0.00000 12 4PY 0.00000 -0.31356 0.00001 0.00001 -0.00004 13 4PZ 0.00000 -0.00003 -0.09647 -1.83030 -2.11312 14 5S -0.00000 0.00077 5.14709 -9.70679 1.89488 15 5PX -0.98199 -0.00000 -0.00000 -0.00000 0.00000 16 5PY 0.00000 -0.98199 0.00001 -0.00001 0.00002 17 5PZ -0.00000 0.00026 0.43831 -3.67509 1.33322 18 6D 0 -0.00000 0.00000 -0.00388 0.01144 0.02396 19 6D+1 -0.00105 -0.00000 -0.00000 0.00000 -0.00000 20 6D-1 0.00000 -0.00105 -0.00000 -0.00000 -0.00000 21 6D+2 -0.00000 0.00094 0.00000 0.00000 -0.00000 22 6D-2 0.00094 0.00000 -0.00000 0.00000 -0.00000 23 7D 0 -0.00000 0.00000 0.07724 -0.11731 -0.24554 24 7D+1 0.05904 0.00000 0.00000 -0.00000 0.00000 25 7D-1 -0.00000 0.05904 -0.00000 -0.00000 0.00000 26 7D+2 -0.00000 0.04022 -0.00000 -0.00000 0.00000 27 7D-2 0.04022 0.00000 -0.00000 0.00000 0.00000 28 2 N 1S 0.00000 -0.00000 0.02065 -0.01034 0.04396 29 2S 0.00000 -0.00000 0.03203 -0.01687 0.07268 30 2PX -0.11785 -0.00000 0.00000 -0.00000 0.00000 31 2PY 0.00000 -0.11785 0.00000 -0.00000 0.00000 32 2PZ 0.00000 -0.00000 0.01575 -0.00989 -0.05610 33 3S -0.00000 0.00001 -0.04172 0.07215 -0.20148 34 3PX -0.13171 -0.00000 0.00000 -0.00000 -0.00000 35 3PY 0.00000 -0.13171 0.00000 -0.00000 0.00000 36 3PZ 0.00000 -0.00000 0.01921 -0.05845 -0.11777 37 4S -0.00000 0.00004 -0.57176 -0.89683 -3.19423 38 4PX -0.52672 -0.00000 0.00000 -0.00000 0.00000 39 4PY 0.00000 -0.52672 0.00000 -0.00000 0.00001 40 4PZ 0.00000 -0.00000 0.95201 -1.79774 -3.47080 41 5S 0.00000 -0.00031 8.91596 -0.24340 -0.72722 42 5PX 3.33637 0.00000 -0.00000 -0.00000 0.00000 43 5PY -0.00000 3.33636 -0.00002 0.00000 0.00001 44 5PZ -0.00000 0.00025 1.88551 -11.60336 -1.01480 45 6D 0 -0.00000 0.00000 -0.00910 -0.00826 0.00953 46 6D+1 -0.00131 -0.00000 0.00000 -0.00000 0.00000 47 6D-1 0.00000 -0.00131 0.00000 -0.00000 0.00000 48 6D+2 -0.00000 0.00063 -0.00000 -0.00000 0.00000 49 6D-2 0.00063 0.00000 -0.00000 -0.00000 0.00000 50 7D 0 -0.00000 0.00000 -0.08976 -0.08462 0.00408 51 7D+1 0.00470 0.00000 0.00000 -0.00000 -0.00000 52 7D-1 -0.00000 0.00470 0.00000 -0.00000 0.00000 53 7D+2 0.00000 -0.00442 0.00000 0.00000 -0.00000 54 7D-2 -0.00442 -0.00000 -0.00000 0.00000 -0.00000 55 3 C 1S 0.00000 -0.00000 0.02183 -0.03253 -0.03225 56 2S 0.00000 -0.00000 0.03178 -0.05202 -0.06011 57 2PX -0.01408 -0.00000 -0.00000 0.00000 0.00000 58 2PY 0.00000 -0.01408 0.00000 -0.00000 0.00000 59 2PZ -0.00000 0.00000 0.00113 0.13067 -0.01094 60 3S 0.00000 0.00000 0.00267 0.09578 0.23448 61 3PX 0.03316 0.00000 -0.00000 0.00000 0.00000 62 3PY -0.00000 0.03316 0.00000 -0.00000 0.00000 63 3PZ -0.00000 0.00000 0.01043 -0.07776 -0.29628 64 4S -0.00000 -0.00001 -2.59066 5.76014 5.94429 65 4PX -0.21615 -0.00000 -0.00000 0.00000 -0.00000 66 4PY 0.00000 -0.21614 0.00000 0.00000 -0.00001 67 4PZ 0.00000 -0.00001 0.85049 -0.95229 -3.78082 68 5S 0.00000 -0.00043 -8.37781 11.98292 -1.55360 69 5PX -1.58837 -0.00000 0.00000 0.00000 -0.00000 70 5PY 0.00000 -1.58836 0.00001 0.00000 -0.00001 71 5PZ -0.00000 0.00013 3.23327 -2.55736 1.70319 72 6D 0 0.00000 -0.00000 0.00034 0.00824 -0.04147 73 6D+1 0.00712 0.00000 -0.00000 0.00000 -0.00000 74 6D-1 -0.00000 0.00712 -0.00000 0.00000 -0.00000 75 6D+2 0.00000 -0.00009 -0.00000 0.00000 -0.00000 76 6D-2 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 77 7D 0 -0.00000 0.00000 -0.08031 0.16857 0.24815 78 7D+1 0.00075 0.00000 0.00000 -0.00000 0.00000 79 7D-1 -0.00000 0.00075 -0.00000 -0.00000 0.00000 80 7D+2 -0.00000 0.00200 0.00000 -0.00000 0.00000 81 7D-2 0.00200 0.00000 -0.00000 0.00000 0.00000 82 4 H 1S 0.00000 -0.00961 -0.03133 -0.01172 -0.02787 83 2S -0.00000 0.11313 -0.00810 0.08878 -0.23870 84 3S 0.00000 -0.09124 -1.91062 -1.76554 -0.07950 85 4PX 0.00263 0.00000 -0.00000 0.00000 -0.00000 86 4PY 0.00000 -0.00484 -0.01208 -0.00150 0.00637 87 4PZ -0.00000 0.01506 0.00910 0.00492 -0.00525 88 5 H 1S -0.00832 0.00480 -0.03133 -0.01172 -0.02788 89 2S 0.09799 -0.05658 -0.00809 0.08879 -0.23875 90 3S -0.07893 0.04547 -1.91062 -1.76555 -0.07944 91 4PX -0.00298 0.00323 -0.01046 -0.00130 0.00552 92 4PY 0.00323 0.00076 0.00604 0.00075 -0.00319 93 4PZ 0.01304 -0.00753 0.00910 0.00492 -0.00525 94 6 H 1S 0.00832 0.00480 -0.03133 -0.01172 -0.02788 95 2S -0.09799 -0.05658 -0.00809 0.08879 -0.23875 96 3S 0.07893 0.04547 -1.91062 -1.76555 -0.07944 97 4PX -0.00298 -0.00323 0.01046 0.00130 -0.00552 98 4PY -0.00323 0.00076 0.00604 0.00075 -0.00319 99 4PZ -0.01304 -0.00753 0.00910 0.00492 -0.00525 31 32 33 34 35 V V V V V Eigenvalues -- 0.39702 0.39702 0.46426 0.51672 0.51672 1 1 C 1S -0.00000 -0.00000 -0.02325 0.00000 -0.00000 2 2S -0.00000 -0.00000 -0.04025 0.00000 -0.00000 3 2PX 0.00000 -0.05980 0.00000 -0.24731 0.00000 4 2PY -0.05980 -0.00000 -0.00000 0.00000 0.24731 5 2PZ 0.00000 0.00000 0.17541 0.00000 0.00000 6 3S 0.00001 0.00000 0.24028 -0.00000 0.00000 7 3PX 0.00000 -0.04020 0.00000 -0.70165 0.00000 8 3PY -0.04020 -0.00000 -0.00000 0.00000 0.70165 9 3PZ 0.00000 -0.00000 0.17096 0.00000 -0.00000 10 4S -0.00005 0.00000 -1.44600 0.00000 0.00000 11 4PX -0.00000 1.73395 -0.00000 2.04772 -0.00000 12 4PY 1.73395 0.00000 0.00000 -0.00000 -2.04772 13 4PZ -0.00005 -0.00000 -3.35684 -0.00000 -0.00000 14 5S 0.00006 0.00000 -2.30490 -0.00000 -0.00000 15 5PX 0.00000 -1.19421 0.00000 0.32815 -0.00000 16 5PY -1.19421 -0.00000 0.00001 -0.00000 -0.32815 17 5PZ 0.00004 0.00000 -0.31730 -0.00000 0.00000 18 6D 0 0.00000 0.00000 0.01065 0.00000 0.00000 19 6D+1 -0.00000 0.00625 0.00000 -0.01820 0.00000 20 6D-1 0.00625 0.00000 -0.00000 0.00000 0.01820 21 6D+2 0.02171 0.00000 -0.00000 0.00000 0.01016 22 6D-2 -0.00000 0.02171 0.00000 -0.01016 0.00000 23 7D 0 -0.00001 -0.00000 -0.60106 -0.00000 -0.00000 24 7D+1 0.00000 -0.22392 0.00000 -0.38491 0.00000 25 7D-1 -0.22392 -0.00000 0.00000 0.00000 0.38491 26 7D+2 -0.01163 -0.00000 -0.00000 0.00000 0.21390 27 7D-2 0.00000 -0.01163 0.00000 -0.21390 0.00000 28 2 N 1S 0.00000 0.00000 0.01691 0.00000 0.00000 29 2S 0.00000 0.00000 0.03008 -0.00000 0.00000 30 2PX 0.00000 -0.02239 -0.00000 0.06035 -0.00000 31 2PY -0.02239 -0.00000 0.00000 -0.00000 -0.06035 32 2PZ -0.00000 -0.00000 0.09064 0.00000 0.00000 33 3S -0.00001 -0.00000 -0.25660 0.00000 -0.00000 34 3PX -0.00000 0.00753 -0.00000 0.15228 -0.00000 35 3PY 0.00753 0.00000 0.00000 -0.00000 -0.15228 36 3PZ -0.00000 0.00000 0.22003 -0.00000 0.00000 37 4S -0.00003 0.00000 5.76464 -0.00000 0.00000 38 4PX 0.00000 -0.44510 0.00000 -0.32876 0.00000 39 4PY -0.44510 -0.00000 0.00000 0.00000 0.32876 40 4PZ -0.00006 -0.00000 0.26657 0.00000 0.00000 41 5S 0.00001 0.00000 6.08004 0.00000 0.00000 42 5PX 0.00000 -0.57841 0.00000 -0.12643 0.00000 43 5PY -0.57842 -0.00000 -0.00000 0.00000 0.12643 44 5PZ 0.00001 0.00000 -1.78228 -0.00000 -0.00000 45 6D 0 0.00000 0.00000 0.00443 0.00000 0.00000 46 6D+1 0.00000 -0.00583 -0.00000 0.01051 -0.00000 47 6D-1 -0.00583 -0.00000 0.00000 -0.00000 -0.01051 48 6D+2 -0.00298 -0.00000 -0.00000 0.00000 0.00065 49 6D-2 0.00000 -0.00298 0.00000 -0.00065 0.00000 50 7D 0 0.00000 0.00000 0.44937 -0.00000 0.00000 51 7D+1 0.00000 -0.00907 -0.00000 0.07053 -0.00000 52 7D-1 -0.00907 -0.00000 -0.00000 -0.00000 -0.07053 53 7D+2 0.06047 0.00000 -0.00000 -0.00000 -0.05722 54 7D-2 -0.00000 0.06047 -0.00000 0.05722 -0.00000 55 3 C 1S -0.00000 0.00000 -0.00111 -0.00000 0.00000 56 2S -0.00000 0.00000 0.00295 -0.00000 0.00000 57 2PX 0.00000 -0.01096 0.00000 0.00391 -0.00000 58 2PY -0.01096 -0.00000 -0.00000 -0.00000 -0.00391 59 2PZ -0.00000 -0.00000 -0.10747 0.00000 -0.00000 60 3S 0.00000 -0.00000 -0.01309 0.00000 -0.00000 61 3PX 0.00000 -0.06179 0.00000 0.07770 -0.00000 62 3PY -0.06179 -0.00000 -0.00000 -0.00000 -0.07770 63 3PZ -0.00000 -0.00000 0.15271 0.00000 0.00000 64 4S 0.00008 -0.00000 -4.12885 -0.00000 -0.00000 65 4PX -0.00000 0.42486 -0.00000 -0.15246 0.00000 66 4PY 0.42486 0.00000 0.00000 0.00000 0.15246 67 4PZ -0.00006 -0.00000 3.29281 0.00000 0.00000 68 5S -0.00007 -0.00000 -0.64495 0.00000 -0.00000 69 5PX -0.00000 0.45138 -0.00000 0.14742 -0.00000 70 5PY 0.45138 0.00000 -0.00000 -0.00000 -0.14742 71 5PZ 0.00004 0.00000 -0.14401 -0.00000 -0.00000 72 6D 0 -0.00000 -0.00000 0.01485 0.00000 0.00000 73 6D+1 -0.00000 0.01196 -0.00000 -0.00372 0.00000 74 6D-1 0.01196 0.00000 0.00000 0.00000 0.00372 75 6D+2 0.00064 0.00000 0.00000 0.00000 0.00022 76 6D-2 -0.00000 0.00064 -0.00000 -0.00022 0.00000 77 7D 0 0.00000 -0.00000 -0.44119 0.00000 -0.00000 78 7D+1 0.00000 -0.05519 0.00000 -0.16383 0.00000 79 7D-1 -0.05519 -0.00000 -0.00000 0.00000 0.16383 80 7D+2 -0.01432 -0.00000 -0.00000 -0.00000 -0.08475 81 7D-2 0.00000 -0.01432 -0.00000 0.08475 -0.00000 82 4 H 1S -0.06516 -0.00000 -0.05356 -0.00000 -0.11463 83 2S -1.56874 -0.00000 -0.69394 -0.00000 -0.10482 84 3S 1.75973 0.00000 -0.61740 0.00000 2.21916 85 4PX -0.00000 0.03539 0.00000 -0.01377 0.00000 86 4PY 0.08171 0.00000 0.03101 -0.00000 -0.07748 87 4PZ -0.04340 -0.00000 0.00270 0.00000 0.07446 88 5 H 1S 0.03258 -0.05643 -0.05356 0.09928 0.05732 89 2S 0.78436 -1.35856 -0.69394 0.09077 0.05241 90 3S -0.87986 1.52397 -0.61738 -1.92185 -1.10958 91 4PX -0.02006 0.07013 0.02686 0.05467 0.03951 92 4PY 0.04697 -0.02006 -0.01551 -0.03951 -0.00904 93 4PZ 0.02170 -0.03759 0.00270 -0.06449 -0.03723 94 6 H 1S 0.03258 0.05643 -0.05356 -0.09928 0.05732 95 2S 0.78436 1.35856 -0.69394 -0.09077 0.05241 96 3S -0.87986 -1.52397 -0.61738 1.92185 -1.10958 97 4PX 0.02006 0.07013 -0.02686 0.05467 -0.03951 98 4PY 0.04697 0.02006 -0.01551 0.03951 -0.00904 99 4PZ 0.02170 0.03759 0.00270 0.06449 -0.03723 36 37 38 39 40 V V V V V Eigenvalues -- 0.58849 0.58849 0.64792 0.64792 0.64817 1 1 C 1S 0.00000 0.00000 -0.00000 0.00003 0.05886 2 2S 0.00000 0.00000 -0.00000 0.00005 0.10756 3 2PX -0.04412 -0.00000 -0.07166 -0.00000 -0.00000 4 2PY 0.00000 -0.04412 0.00000 -0.07166 0.00004 5 2PZ 0.00000 0.00000 -0.00000 0.00008 0.15771 6 3S -0.00000 0.00000 0.00000 -0.00019 -0.39255 7 3PX -0.13342 -0.00000 -0.11422 -0.00000 -0.00000 8 3PY 0.00000 -0.13342 0.00000 -0.11422 0.00006 9 3PZ 0.00000 0.00000 -0.00000 0.00022 0.44628 10 4S 0.00000 -0.00001 0.00000 -0.00100 -2.03665 11 4PX 0.51437 0.00000 1.43526 0.00000 0.00000 12 4PY -0.00000 0.51436 -0.00000 1.43526 -0.00070 13 4PZ 0.00000 -0.00001 0.00000 -0.00157 -3.21715 14 5S -0.00000 0.00002 -0.00000 0.00136 2.77802 15 5PX 0.69240 0.00000 0.31067 0.00000 0.00000 16 5PY -0.00000 0.69240 -0.00000 0.31067 -0.00015 17 5PZ -0.00000 0.00000 -0.00000 0.00008 0.15796 18 6D 0 0.00000 -0.00000 -0.00000 0.00000 0.00643 19 6D+1 -0.00470 -0.00000 0.00268 0.00000 0.00000 20 6D-1 0.00000 -0.00470 -0.00000 0.00268 -0.00000 21 6D+2 0.00000 -0.00393 -0.00000 0.00138 -0.00000 22 6D-2 -0.00393 -0.00000 0.00138 0.00000 0.00000 23 7D 0 0.00000 -0.00000 0.00000 -0.00016 -0.33179 24 7D+1 -0.00404 -0.00000 0.04840 0.00000 0.00000 25 7D-1 0.00000 -0.00404 -0.00000 0.04840 -0.00002 26 7D+2 0.00000 -0.13358 0.00000 -0.53296 0.00026 27 7D-2 -0.13358 -0.00000 -0.53296 -0.00000 -0.00000 28 2 N 1S -0.00000 0.00000 0.00000 -0.00000 -0.00912 29 2S -0.00000 0.00000 0.00000 -0.00001 -0.01531 30 2PX 0.03989 0.00000 -0.03246 -0.00000 -0.00000 31 2PY -0.00000 0.03989 0.00000 -0.03246 0.00002 32 2PZ 0.00000 -0.00000 0.00000 -0.00002 -0.03667 33 3S 0.00000 -0.00000 -0.00000 0.00001 0.01649 34 3PX 0.10338 0.00000 -0.06513 -0.00000 -0.00000 35 3PY -0.00000 0.10338 0.00000 -0.06513 0.00003 36 3PZ -0.00000 -0.00000 0.00000 -0.00001 -0.01757 37 4S -0.00000 0.00001 -0.00000 0.00136 2.76572 38 4PX -0.46343 -0.00000 -0.03865 -0.00000 -0.00000 39 4PY 0.00000 -0.46343 0.00000 -0.03865 0.00002 40 4PZ 0.00000 -0.00000 0.00000 -0.00064 -1.30849 41 5S -0.00000 0.00002 -0.00000 0.00233 4.75716 42 5PX -0.75087 -0.00000 -0.59333 -0.00000 -0.00000 43 5PY 0.00000 -0.75087 0.00000 -0.59333 0.00029 44 5PZ -0.00000 0.00001 0.00000 -0.00087 -1.78799 45 6D 0 0.00000 -0.00000 -0.00000 0.00000 0.00037 46 6D+1 -0.00448 -0.00000 -0.01131 -0.00000 -0.00000 47 6D-1 0.00000 -0.00448 0.00000 -0.01131 0.00001 48 6D+2 0.00000 -0.00059 0.00000 -0.01355 0.00001 49 6D-2 -0.00059 -0.00000 -0.01355 -0.00000 -0.00000 50 7D 0 -0.00000 0.00000 -0.00000 0.00008 0.15592 51 7D+1 -0.14262 -0.00000 0.05584 0.00000 0.00000 52 7D-1 0.00000 -0.14262 -0.00000 0.05584 -0.00003 53 7D+2 -0.00000 0.00670 0.00000 -0.24091 0.00012 54 7D-2 0.00670 0.00000 -0.24091 -0.00000 -0.00000 55 3 C 1S -0.00000 0.00000 -0.00000 0.00000 0.00220 56 2S -0.00000 0.00000 -0.00000 0.00000 0.00312 57 2PX -0.24729 -0.00000 0.02245 0.00000 0.00000 58 2PY 0.00000 -0.24729 -0.00000 0.02244 -0.00001 59 2PZ 0.00000 -0.00000 0.00000 -0.00001 -0.02201 60 3S 0.00000 -0.00000 -0.00000 0.00002 0.04523 61 3PX -0.84714 -0.00000 0.00603 0.00000 0.00000 62 3PY 0.00000 -0.84714 -0.00000 0.00603 -0.00000 63 3PZ 0.00000 0.00000 0.00000 -0.00001 -0.01956 64 4S -0.00000 -0.00001 0.00000 -0.00019 -0.37389 65 4PX 1.97786 0.00000 0.07812 0.00000 0.00000 66 4PY -0.00000 1.97786 -0.00000 0.07813 -0.00004 67 4PZ 0.00000 0.00000 -0.00000 0.00042 0.84788 68 5S 0.00000 -0.00003 0.00000 -0.00118 -2.40375 69 5PX -0.55566 -0.00000 0.16501 0.00000 0.00000 70 5PY 0.00000 -0.55566 -0.00000 0.16501 -0.00008 71 5PZ -0.00000 0.00001 -0.00000 0.00056 1.15087 72 6D 0 0.00000 -0.00000 0.00000 -0.00000 -0.00129 73 6D+1 0.02185 0.00000 0.00745 0.00000 0.00000 74 6D-1 -0.00000 0.02185 -0.00000 0.00745 -0.00000 75 6D+2 0.00000 -0.00001 0.00000 -0.00325 0.00000 76 6D-2 -0.00001 -0.00000 -0.00325 -0.00000 -0.00000 77 7D 0 0.00000 -0.00000 0.00000 -0.00009 -0.18026 78 7D+1 -0.07827 -0.00000 0.11890 0.00000 0.00000 79 7D-1 0.00000 -0.07827 -0.00000 0.11890 -0.00006 80 7D+2 -0.00000 0.02663 0.00000 -0.74140 0.00036 81 7D-2 0.02663 0.00000 -0.74140 -0.00000 -0.00000 82 4 H 1S -0.00000 0.03114 -0.00000 0.00767 0.09876 83 2S -0.00000 0.06394 0.00000 -0.62047 1.10847 84 3S 0.00000 -0.68749 0.00000 -0.82516 -2.82333 85 4PX -0.01039 -0.00000 0.01712 0.00000 0.00000 86 4PY -0.00000 0.00665 -0.00000 0.07845 0.04419 87 4PZ 0.00000 -0.02974 -0.00000 0.00616 0.00230 88 5 H 1S 0.02697 -0.01557 0.00660 -0.00376 0.09876 89 2S 0.05537 -0.03196 -0.53781 0.31105 1.10802 90 3S -0.59538 0.34374 -0.71341 0.41051 -2.82393 91 4PX 0.00239 -0.00738 0.06310 -0.02653 0.03832 92 4PY -0.00738 -0.00613 -0.02655 0.03244 -0.02213 93 4PZ -0.02576 0.01487 0.00533 -0.00308 0.00231 94 6 H 1S -0.02697 -0.01557 -0.00660 -0.00376 0.09876 95 2S -0.05537 -0.03196 0.53781 0.31105 1.10802 96 3S 0.59538 0.34374 0.71341 0.41051 -2.82393 97 4PX 0.00239 0.00738 0.06310 0.02653 -0.03832 98 4PY 0.00738 -0.00613 0.02655 0.03244 -0.02213 99 4PZ 0.02576 0.01487 -0.00533 -0.00308 0.00231 41 42 43 44 45 V V V V V Eigenvalues -- 0.68078 0.68078 0.78050 0.83252 0.86586 1 1 C 1S 0.00000 -0.00000 0.02984 0.07500 -0.00000 2 2S 0.00000 -0.00000 0.06352 0.14556 -0.00000 3 2PX -0.09514 -0.00000 0.00000 0.00000 0.01463 4 2PY 0.00000 -0.09514 -0.00000 -0.00000 -0.00000 5 2PZ 0.00000 -0.00000 0.09418 -0.06091 0.00000 6 3S -0.00000 0.00000 -0.84401 -1.51888 0.00000 7 3PX -0.32448 -0.00000 0.00000 0.00000 0.10291 8 3PY 0.00000 -0.32449 -0.00000 -0.00000 -0.00000 9 3PZ 0.00000 -0.00000 -0.01607 0.06444 0.00000 10 4S 0.00000 0.00000 3.02787 7.35038 -0.00000 11 4PX 1.16294 0.00000 -0.00000 0.00000 0.19488 12 4PY -0.00000 1.16295 0.00000 -0.00000 -0.00000 13 4PZ 0.00000 0.00001 -1.03342 1.33735 -0.00000 14 5S 0.00000 -0.00002 5.84459 1.35609 -0.00000 15 5PX 0.35602 0.00000 -0.00000 -0.00000 0.32969 16 5PY -0.00000 0.35602 0.00000 0.00000 -0.00000 17 5PZ 0.00000 -0.00000 2.25936 0.20657 0.00000 18 6D 0 -0.00000 -0.00000 -0.02550 0.01619 -0.00000 19 6D+1 0.01100 0.00000 0.00000 -0.00000 0.00339 20 6D-1 -0.00000 0.01100 0.00000 0.00000 -0.00000 21 6D+2 0.00000 -0.00209 0.00000 -0.00000 0.00000 22 6D-2 -0.00209 -0.00000 0.00000 -0.00000 -0.00017 23 7D 0 0.00000 0.00000 -0.74141 -0.06849 0.00000 24 7D+1 0.65203 0.00000 -0.00000 -0.00000 -0.59744 25 7D-1 -0.00000 0.65203 0.00000 -0.00000 0.00000 26 7D+2 0.00000 -0.38833 0.00000 0.00000 0.00000 27 7D-2 -0.38833 -0.00000 -0.00000 -0.00000 -0.36658 28 2 N 1S -0.00000 0.00000 -0.00222 0.02068 -0.00000 29 2S -0.00000 0.00000 0.00073 0.03332 -0.00000 30 2PX -0.08106 -0.00000 0.00000 -0.00000 -0.21868 31 2PY 0.00000 -0.08106 0.00000 -0.00000 0.00000 32 2PZ 0.00000 0.00000 0.22450 -0.13474 0.00000 33 3S 0.00000 -0.00000 -0.14900 0.02882 0.00000 34 3PX -0.19877 -0.00000 0.00000 -0.00000 -0.81496 35 3PY 0.00000 -0.19877 0.00000 -0.00000 0.00000 36 3PZ -0.00000 -0.00000 0.34442 -0.37782 0.00000 37 4S -0.00000 -0.00001 -1.10405 -1.12941 -0.00000 38 4PX 0.28361 0.00000 -0.00000 -0.00000 1.86302 39 4PY -0.00000 0.28361 -0.00000 0.00001 -0.00000 40 4PZ 0.00000 0.00000 -2.07420 1.98748 -0.00000 41 5S -0.00000 -0.00002 -4.77360 -5.19500 0.00000 42 5PX -0.95706 -0.00000 0.00000 -0.00000 -1.68254 43 5PY 0.00000 -0.95706 -0.00000 -0.00000 0.00000 44 5PZ 0.00000 0.00000 3.51106 -0.17004 -0.00000 45 6D 0 0.00000 -0.00000 -0.02776 0.01485 -0.00000 46 6D+1 -0.03266 -0.00000 0.00000 0.00000 0.01631 47 6D-1 0.00000 -0.03266 -0.00000 0.00000 -0.00000 48 6D+2 -0.00000 0.00328 -0.00000 0.00000 0.00000 49 6D-2 0.00328 0.00000 0.00000 -0.00000 -0.00127 50 7D 0 -0.00000 -0.00000 -0.19921 -0.36296 0.00000 51 7D+1 0.15013 0.00000 -0.00000 -0.00000 -0.02851 52 7D-1 -0.00000 0.15013 0.00000 0.00000 0.00000 53 7D+2 -0.00000 0.05389 -0.00000 0.00000 0.00000 54 7D-2 0.05389 0.00000 0.00000 -0.00000 -0.06100 55 3 C 1S -0.00000 0.00000 0.03656 0.02199 -0.00000 56 2S -0.00000 0.00000 0.06439 0.04422 -0.00000 57 2PX 0.06505 0.00000 0.00000 -0.00000 -0.02755 58 2PY -0.00000 0.06505 -0.00000 -0.00000 0.00000 59 2PZ 0.00000 -0.00000 0.22519 -0.15581 0.00000 60 3S 0.00000 -0.00000 -0.24065 -0.43758 0.00000 61 3PX 0.03022 0.00000 0.00000 0.00000 -0.15511 62 3PY -0.00000 0.03022 -0.00000 -0.00000 0.00000 63 3PZ 0.00000 -0.00000 0.28226 -0.53798 0.00000 64 4S -0.00000 0.00000 2.76906 0.70689 0.00000 65 4PX -0.08869 -0.00000 -0.00000 0.00000 -0.13438 66 4PY 0.00000 -0.08868 0.00000 -0.00000 0.00000 67 4PZ -0.00000 -0.00000 -2.42645 0.77363 -0.00000 68 5S 0.00000 0.00001 -3.21254 1.86434 -0.00000 69 5PX 0.33605 0.00000 -0.00000 0.00000 0.69512 70 5PY -0.00000 0.33605 -0.00000 0.00000 -0.00000 71 5PZ -0.00000 -0.00001 1.05609 -0.90701 0.00000 72 6D 0 0.00000 -0.00000 0.01580 0.00034 0.00000 73 6D+1 0.01635 0.00000 -0.00000 -0.00000 -0.00515 74 6D-1 -0.00000 0.01635 0.00000 -0.00000 0.00000 75 6D+2 -0.00000 0.00204 -0.00000 0.00000 -0.00000 76 6D-2 0.00204 0.00000 0.00000 0.00000 0.00127 77 7D 0 0.00000 0.00000 0.59723 -0.43775 0.00000 78 7D+1 0.44065 0.00000 -0.00000 -0.00000 -0.32441 79 7D-1 -0.00000 0.44065 0.00000 -0.00000 0.00000 80 7D+2 -0.00000 0.40571 -0.00000 0.00000 -0.00000 81 7D-2 0.40571 0.00000 0.00000 0.00000 0.11811 82 4 H 1S 0.00000 -0.00002 0.02118 0.01329 0.00000 83 2S 0.00000 -0.09104 -0.65514 -0.81399 0.00000 84 3S 0.00000 -0.66117 -0.20147 -0.79104 -0.00000 85 4PX -0.02499 -0.00000 0.00000 0.00000 0.00030 86 4PY -0.00000 0.04290 0.07777 0.09017 -0.00000 87 4PZ -0.00000 0.05084 -0.02331 -0.05320 -0.00000 88 5 H 1S -0.00002 0.00001 0.02118 0.01329 -0.00336 89 2S -0.07884 0.04552 -0.65514 -0.81399 -0.62398 90 3S -0.57260 0.33061 -0.20146 -0.79104 0.23475 91 4PX 0.02593 -0.02940 0.06735 0.07809 0.03808 92 4PY -0.02940 -0.00802 -0.03889 -0.04509 -0.02181 93 4PZ 0.04403 -0.02542 -0.02331 -0.05320 0.02383 94 6 H 1S 0.00002 0.00001 0.02118 0.01329 0.00336 95 2S 0.07884 0.04552 -0.65514 -0.81399 0.62398 96 3S 0.57260 0.33061 -0.20146 -0.79104 -0.23475 97 4PX 0.02593 0.02940 -0.06735 -0.07809 0.03808 98 4PY 0.02940 -0.00802 -0.03889 -0.04509 0.02181 99 4PZ -0.04403 -0.02542 -0.02331 -0.05320 -0.02383 46 47 48 49 50 V V V V V Eigenvalues -- 0.86586 0.93497 0.93497 0.96819 1.09959 1 1 C 1S -0.00000 -0.00000 -0.00000 -0.04785 -0.02313 2 2S -0.00000 -0.00000 -0.00000 -0.09969 -0.04069 3 2PX 0.00000 0.00000 -0.05938 -0.00000 -0.00000 4 2PY 0.01463 -0.05938 -0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.00000 0.02523 0.01650 6 3S 0.00001 0.00000 0.00000 1.18033 0.79290 7 3PX 0.00000 0.00000 -0.58522 0.00000 -0.00000 8 3PY 0.10291 -0.58522 -0.00000 0.00000 -0.00000 9 3PZ -0.00000 -0.00000 -0.00000 -0.18354 -0.70595 10 4S -0.00005 -0.00003 -0.00000 -8.45936 -4.27328 11 4PX 0.00000 0.00000 -2.15452 0.00000 0.00000 12 4PY 0.19489 -2.15452 -0.00000 0.00000 0.00000 13 4PZ -0.00001 -0.00001 -0.00000 -2.82687 -2.82183 14 5S -0.00002 -0.00002 -0.00000 -7.69976 -0.53056 15 5PX 0.00000 -0.00000 0.45092 0.00000 0.00000 16 5PY 0.32969 0.45092 0.00000 -0.00000 -0.00000 17 5PZ -0.00000 -0.00001 -0.00000 -2.23307 0.18406 18 6D 0 -0.00000 -0.00000 -0.00000 -0.00245 -0.05640 19 6D+1 0.00000 0.00000 -0.00045 -0.00000 0.00000 20 6D-1 0.00339 -0.00045 -0.00000 -0.00000 0.00000 21 6D+2 -0.00017 0.00654 0.00000 0.00000 0.00000 22 6D-2 -0.00000 -0.00000 0.00654 -0.00000 -0.00000 23 7D 0 -0.00000 -0.00000 -0.00000 -0.37749 -1.49621 24 7D+1 -0.00000 -0.00000 0.73465 -0.00000 -0.00000 25 7D-1 -0.59745 0.73465 0.00000 0.00000 0.00000 26 7D+2 -0.36659 1.40652 0.00000 -0.00000 0.00000 27 7D-2 -0.00000 -0.00000 1.40652 -0.00000 -0.00000 28 2 N 1S 0.00000 0.00000 0.00000 0.01162 0.05948 29 2S 0.00000 0.00000 0.00000 0.02812 0.12765 30 2PX -0.00000 0.00000 -0.08195 0.00000 0.00000 31 2PY -0.21868 -0.08195 -0.00000 0.00000 0.00000 32 2PZ 0.00000 -0.00000 0.00000 0.07779 -0.10417 33 3S -0.00000 -0.00000 -0.00000 -0.29153 -1.59080 34 3PX -0.00000 0.00000 -0.34989 0.00000 0.00000 35 3PY -0.81496 -0.34989 -0.00000 0.00000 0.00000 36 3PZ 0.00000 0.00000 0.00000 0.11264 -0.00819 37 4S 0.00002 0.00002 0.00000 -0.73312 16.14500 38 4PX 0.00000 -0.00000 1.25637 -0.00000 0.00000 39 4PY 1.86302 1.25638 0.00000 -0.00001 -0.00001 40 4PZ -0.00002 -0.00001 -0.00000 -5.20418 3.26449 41 5S 0.00001 0.00001 -0.00000 -3.41083 3.12548 42 5PX -0.00000 0.00000 -0.32214 0.00000 -0.00000 43 5PY -1.68254 -0.32214 -0.00000 0.00001 0.00000 44 5PZ -0.00001 -0.00002 -0.00000 -9.99324 1.36154 45 6D 0 -0.00000 -0.00000 -0.00000 -0.02263 -0.07336 46 6D+1 0.00000 0.00000 -0.01163 0.00000 -0.00000 47 6D-1 0.01631 -0.01163 -0.00000 -0.00000 0.00000 48 6D+2 -0.00127 0.00689 0.00000 0.00000 0.00000 49 6D-2 -0.00000 -0.00000 0.00689 -0.00000 -0.00000 50 7D 0 0.00000 0.00000 0.00000 -0.11805 1.15330 51 7D+1 -0.00000 -0.00000 0.08340 -0.00000 0.00000 52 7D-1 -0.02851 0.08340 0.00000 0.00000 -0.00000 53 7D+2 -0.06100 0.36774 0.00000 -0.00000 -0.00000 54 7D-2 -0.00000 -0.00000 0.36774 -0.00000 -0.00000 55 3 C 1S 0.00000 0.00000 0.00000 0.10471 -0.01655 56 2S 0.00000 0.00000 0.00000 0.20918 -0.00045 57 2PX -0.00000 -0.00000 0.00001 -0.00000 -0.00000 58 2PY -0.02755 0.00001 0.00000 0.00000 0.00000 59 2PZ 0.00000 -0.00000 -0.00000 -0.01059 0.02173 60 3S -0.00000 -0.00000 -0.00000 -1.64575 -0.54610 61 3PX -0.00000 0.00000 -0.09150 0.00000 -0.00000 62 3PY -0.15511 -0.09150 -0.00000 0.00000 0.00000 63 3PZ 0.00000 0.00000 -0.00000 -0.74666 1.60582 64 4S 0.00001 -0.00000 0.00000 11.41271 -11.77179 65 4PX -0.00000 0.00000 -0.36912 0.00000 -0.00000 66 4PY -0.13437 -0.36912 -0.00000 -0.00000 0.00000 67 4PZ -0.00000 0.00000 -0.00000 -2.15571 5.70213 68 5S 0.00001 0.00001 0.00000 9.94701 -0.95280 69 5PX 0.00000 -0.00000 0.09969 -0.00000 -0.00000 70 5PY 0.69512 0.09969 0.00000 -0.00000 -0.00000 71 5PZ -0.00000 -0.00000 -0.00000 -2.38846 -0.43129 72 6D 0 -0.00000 -0.00000 -0.00000 0.00844 -0.11483 73 6D+1 -0.00000 -0.00000 0.00530 -0.00000 0.00000 74 6D-1 -0.00515 0.00530 0.00000 -0.00000 -0.00000 75 6D+2 0.00127 -0.00359 -0.00000 0.00000 0.00000 76 6D-2 0.00000 0.00000 -0.00359 0.00000 -0.00000 77 7D 0 0.00000 -0.00000 -0.00000 0.23043 -1.30389 78 7D+1 -0.00000 -0.00000 0.26799 -0.00000 0.00000 79 7D-1 -0.32441 0.26799 0.00000 0.00000 -0.00001 80 7D+2 0.11811 -0.43627 -0.00000 0.00000 0.00000 81 7D-2 0.00000 0.00000 -0.43627 0.00000 0.00000 82 4 H 1S -0.00388 0.00974 0.00000 -0.00390 0.02530 83 2S -0.72052 2.56017 0.00000 0.52508 -0.09649 84 3S 0.27107 -0.32837 -0.00000 -0.47563 0.35719 85 4PX 0.00000 0.00000 -0.05819 0.00000 0.00000 86 4PY 0.05067 -0.17100 -0.00000 -0.05197 0.00934 87 4PZ 0.02751 0.01976 0.00000 0.03847 -0.01011 88 5 H 1S 0.00194 -0.00487 0.00844 -0.00390 0.02530 89 2S 0.36026 -1.28008 2.21717 0.52508 -0.09649 90 3S -0.13553 0.16418 -0.28438 -0.47563 0.35719 91 4PX -0.02181 0.04885 -0.14280 -0.04501 0.00809 92 4PY 0.01289 -0.08639 0.04885 0.02598 -0.00467 93 4PZ -0.01376 -0.00988 0.01711 0.03847 -0.01011 94 6 H 1S 0.00194 -0.00487 -0.00844 -0.00390 0.02530 95 2S 0.36026 -1.28008 -2.21717 0.52508 -0.09649 96 3S -0.13553 0.16418 0.28438 -0.47563 0.35719 97 4PX 0.02181 -0.04885 -0.14280 0.04501 -0.00809 98 4PY 0.01289 -0.08639 -0.04885 0.02598 -0.00467 99 4PZ -0.01376 -0.00988 -0.01711 0.03847 -0.01011 51 52 53 54 55 V V V V V Eigenvalues -- 1.12763 1.12763 1.22067 1.26109 1.27309 1 1 C 1S 0.00000 -0.00000 -0.01151 -0.02463 -0.00000 2 2S 0.00000 -0.00000 -0.03992 -0.05027 -0.00000 3 2PX -0.02891 -0.00000 -0.00000 0.00000 0.00000 4 2PY 0.00000 -0.02891 0.00000 0.00000 -0.07386 5 2PZ -0.00000 0.00000 -0.12868 0.21332 0.00000 6 3S -0.00000 0.00000 0.58252 -0.01554 0.00000 7 3PX 0.17818 0.00000 -0.00000 0.00000 0.00000 8 3PY -0.00000 0.17818 0.00000 0.00000 -0.33943 9 3PZ 0.00000 -0.00000 -0.12020 1.23205 0.00000 10 4S 0.00000 -0.00002 -1.21684 10.49828 0.00003 11 4PX -0.90275 -0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 -0.90275 0.00000 0.00001 -1.86269 13 4PZ 0.00000 -0.00001 -2.21685 5.31221 0.00001 14 5S 0.00000 -0.00000 -1.44111 0.29907 -0.00000 15 5PX -0.08852 -0.00000 0.00000 -0.00000 -0.00000 16 5PY 0.00000 -0.08852 0.00000 -0.00000 0.35418 17 5PZ 0.00000 0.00000 -0.30051 -0.43155 -0.00000 18 6D 0 0.00000 -0.00000 0.03654 0.03125 0.00000 19 6D+1 -0.00754 -0.00000 -0.00000 -0.00000 -0.00000 20 6D-1 0.00000 -0.00754 -0.00000 -0.00000 0.00286 21 6D+2 -0.00000 0.00045 -0.00000 -0.00000 0.04008 22 6D-2 0.00045 0.00000 -0.00000 -0.00000 -0.00000 23 7D 0 0.00000 -0.00001 -1.72172 1.26437 0.00000 24 7D+1 -0.94510 -0.00000 0.00000 -0.00000 -0.00000 25 7D-1 0.00000 -0.94510 -0.00000 -0.00000 0.48739 26 7D+2 0.00000 -0.13482 -0.00000 -0.00000 1.16671 27 7D-2 -0.13482 -0.00000 -0.00000 -0.00000 -0.00000 28 2 N 1S -0.00000 0.00000 -0.08426 -0.01026 -0.00000 29 2S -0.00000 0.00000 -0.17291 -0.02233 -0.00000 30 2PX 0.01486 0.00000 0.00000 0.00000 0.00000 31 2PY -0.00000 0.01486 -0.00000 0.00000 -0.01645 32 2PZ 0.00000 -0.00000 -0.08952 0.07618 -0.00000 33 3S 0.00000 -0.00001 1.35871 0.27650 0.00000 34 3PX 0.02543 0.00000 0.00000 0.00000 0.00000 35 3PY -0.00000 0.02543 -0.00000 0.00000 -0.10008 36 3PZ -0.00000 -0.00000 -0.80508 -0.43941 -0.00000 37 4S -0.00000 0.00006 -0.71473 -3.69122 -0.00001 38 4PX 2.45988 0.00000 -0.00000 -0.00000 -0.00000 39 4PY -0.00000 2.45988 0.00000 -0.00000 0.56580 40 4PZ -0.00000 0.00001 -0.61064 9.49518 0.00003 41 5S -0.00000 0.00001 2.92401 -1.65146 -0.00000 42 5PX 0.03715 0.00000 -0.00000 -0.00000 -0.00000 43 5PY -0.00000 0.03715 -0.00000 -0.00000 0.20022 44 5PZ 0.00000 0.00000 -1.38426 2.40792 0.00000 45 6D 0 0.00000 -0.00000 0.00117 0.00451 0.00000 46 6D+1 -0.02419 -0.00000 0.00000 0.00000 0.00000 47 6D-1 0.00000 -0.02419 -0.00000 0.00000 -0.00495 48 6D+2 0.00000 -0.00184 0.00000 0.00000 -0.00714 49 6D-2 -0.00184 -0.00000 0.00000 0.00000 0.00000 50 7D 0 -0.00000 0.00000 0.23247 -0.43970 -0.00000 51 7D+1 0.00525 0.00000 0.00000 0.00000 0.00000 52 7D-1 -0.00000 0.00525 0.00000 0.00000 -0.02249 53 7D+2 0.00000 -0.01534 0.00000 0.00000 -0.98737 54 7D-2 -0.01534 -0.00000 0.00000 0.00000 0.00000 55 3 C 1S -0.00000 -0.00000 0.00685 0.05582 0.00000 56 2S -0.00000 -0.00000 0.00743 0.11725 0.00000 57 2PX 0.00539 0.00000 -0.00000 0.00000 0.00000 58 2PY -0.00000 0.00539 -0.00000 0.00000 -0.00564 59 2PZ -0.00000 0.00000 0.03127 0.17564 0.00000 60 3S 0.00000 -0.00000 -0.20801 -1.38050 -0.00000 61 3PX 0.00470 0.00000 -0.00000 0.00000 0.00000 62 3PY -0.00000 0.00470 -0.00000 -0.00000 -0.00763 63 3PZ -0.00000 0.00001 -0.13667 0.55166 0.00000 64 4S 0.00000 -0.00005 1.36321 -5.68892 -0.00001 65 4PX -1.45442 -0.00000 0.00000 0.00000 0.00000 66 4PY 0.00000 -1.45442 0.00000 0.00000 -0.22428 67 4PZ -0.00000 0.00002 -0.73370 1.47558 0.00000 68 5S -0.00000 -0.00000 -0.14507 0.16708 0.00000 69 5PX 0.19760 0.00000 -0.00000 0.00000 0.00000 70 5PY -0.00000 0.19760 0.00000 0.00000 -0.12830 71 5PZ 0.00000 -0.00000 0.35293 -0.48471 -0.00000 72 6D 0 0.00000 -0.00000 0.02950 0.02377 0.00000 73 6D+1 0.01689 0.00000 -0.00000 -0.00000 -0.00000 74 6D-1 -0.00000 0.01689 0.00000 -0.00000 0.00513 75 6D+2 -0.00000 0.00119 -0.00000 0.00000 -0.00662 76 6D-2 0.00119 0.00000 -0.00000 0.00000 0.00000 77 7D 0 0.00000 -0.00000 0.29808 0.32371 0.00000 78 7D+1 1.42725 0.00000 -0.00000 -0.00000 -0.00000 79 7D-1 -0.00000 1.42725 0.00000 -0.00000 0.12344 80 7D+2 -0.00000 0.02646 -0.00000 -0.00000 0.48578 81 7D-2 0.02646 0.00000 -0.00000 -0.00000 -0.00000 82 4 H 1S -0.00000 0.01347 0.05781 -0.02824 -0.09027 83 2S 0.00000 -0.39053 -0.78847 -0.35147 2.12161 84 3S -0.00000 0.40459 -0.16552 0.29769 -0.44361 85 4PX -0.01783 -0.00000 -0.00000 -0.00000 -0.00000 86 4PY 0.00000 -0.02269 0.00512 -0.03226 -0.05365 87 4PZ 0.00000 -0.15584 -0.06135 -0.09722 0.03558 88 5 H 1S 0.01167 -0.00674 0.05781 -0.02824 0.04514 89 2S -0.33821 0.19526 -0.78846 -0.35146 -1.06081 90 3S 0.35038 -0.20229 -0.16552 0.29768 0.22180 91 4PX -0.02147 0.00210 0.00444 -0.02794 0.09290 92 4PY 0.00210 -0.01905 -0.00256 0.01613 0.10726 93 4PZ -0.13496 0.07792 -0.06135 -0.09722 -0.01779 94 6 H 1S -0.01167 -0.00674 0.05781 -0.02824 0.04514 95 2S 0.33821 0.19526 -0.78846 -0.35146 -1.06081 96 3S -0.35038 -0.20229 -0.16552 0.29768 0.22180 97 4PX -0.02147 -0.00210 -0.00444 0.02794 -0.09290 98 4PY -0.00210 -0.01905 -0.00256 0.01613 0.10726 99 4PZ 0.13496 0.07792 -0.06135 -0.09722 -0.01779 56 57 58 59 60 V V V V V Eigenvalues -- 1.27309 1.40633 1.44655 1.53740 1.53740 1 1 C 1S 0.00000 0.00000 0.01715 0.00000 -0.00000 2 2S 0.00000 -0.00000 0.03672 0.00000 -0.00000 3 2PX 0.07386 -0.00000 0.00000 0.04843 0.00000 4 2PY 0.00000 0.00000 0.00000 -0.00000 0.04843 5 2PZ -0.00000 -0.00000 -0.00513 0.00000 0.00000 6 3S 0.00000 0.00000 -0.41270 -0.00000 0.00000 7 3PX 0.33943 0.00000 0.00000 0.15006 0.00000 8 3PY 0.00000 -0.00000 0.00000 -0.00000 0.15006 9 3PZ -0.00000 -0.00000 -0.29883 0.00000 0.00000 10 4S -0.00000 -0.00000 1.56133 0.00000 -0.00000 11 4PX 1.86269 -0.00000 -0.00000 -0.67558 -0.00000 12 4PY 0.00000 -0.00000 0.00000 0.00000 -0.67558 13 4PZ -0.00000 -0.00000 0.74883 0.00000 -0.00000 14 5S -0.00000 -0.00000 1.66019 0.00000 -0.00000 15 5PX -0.35418 0.00000 -0.00000 -0.01982 -0.00000 16 5PY -0.00000 0.00000 0.00000 0.00000 -0.01982 17 5PZ 0.00000 -0.00000 0.68620 0.00000 -0.00000 18 6D 0 -0.00000 0.00000 0.02073 0.00000 -0.00000 19 6D+1 -0.00286 -0.00000 0.00000 -0.09244 -0.00000 20 6D-1 -0.00000 0.00000 -0.00000 0.00000 -0.09244 21 6D+2 -0.00000 0.00000 -0.00000 -0.00000 0.00239 22 6D-2 -0.04008 -0.00000 0.00000 0.00239 0.00000 23 7D 0 -0.00000 -0.00000 -0.20399 0.00000 -0.00000 24 7D+1 -0.48740 0.00000 0.00000 0.19008 0.00000 25 7D-1 -0.00000 0.00000 -0.00000 -0.00000 0.19008 26 7D+2 -0.00000 0.00000 -0.00000 -0.00000 0.15657 27 7D-2 -1.16672 0.00000 0.00000 0.15657 0.00000 28 2 N 1S 0.00000 0.00000 0.06515 0.00000 -0.00000 29 2S 0.00000 0.00000 0.13891 0.00000 -0.00000 30 2PX 0.01645 -0.00000 -0.00000 0.06182 0.00000 31 2PY 0.00000 -0.00000 -0.00000 -0.00000 0.06182 32 2PZ -0.00000 -0.00000 -0.16458 -0.00000 0.00000 33 3S -0.00000 -0.00000 -1.34588 -0.00000 0.00000 34 3PX 0.10008 -0.00000 -0.00000 0.10504 0.00000 35 3PY 0.00000 -0.00000 -0.00000 -0.00000 0.10504 36 3PZ 0.00000 -0.00000 -0.87939 -0.00000 0.00000 37 4S 0.00000 0.00000 -4.56440 -0.00000 0.00000 38 4PX -0.56580 -0.00000 0.00000 1.30475 0.00000 39 4PY -0.00000 -0.00000 0.00000 -0.00000 1.30475 40 4PZ -0.00000 -0.00000 -0.99571 0.00000 0.00000 41 5S 0.00000 -0.00000 -4.38798 -0.00000 0.00000 42 5PX -0.20022 -0.00000 0.00000 -0.16256 -0.00000 43 5PY -0.00000 0.00000 -0.00000 0.00000 -0.16256 44 5PZ -0.00000 -0.00000 1.00790 0.00000 -0.00000 45 6D 0 -0.00000 0.00000 0.02100 0.00000 -0.00000 46 6D+1 0.00495 -0.00000 -0.00000 0.01887 0.00000 47 6D-1 0.00000 -0.00000 0.00000 -0.00000 0.01887 48 6D+2 0.00000 -0.00000 0.00000 -0.00000 0.00520 49 6D-2 0.00714 -0.00000 -0.00000 0.00520 0.00000 50 7D 0 0.00000 0.00000 0.22747 -0.00000 0.00000 51 7D+1 0.02249 -0.00000 -0.00000 1.41485 0.00000 52 7D-1 0.00000 -0.00000 0.00000 -0.00000 1.41485 53 7D+2 0.00000 -0.00000 0.00000 -0.00000 0.03459 54 7D-2 0.98737 -0.00000 -0.00000 0.03459 0.00000 55 3 C 1S -0.00000 -0.00000 -0.02394 0.00000 0.00000 56 2S -0.00000 -0.00000 -0.03804 0.00000 0.00000 57 2PX 0.00564 0.00000 0.00000 -0.15099 -0.00000 58 2PY 0.00000 0.00000 -0.00000 0.00000 -0.15099 59 2PZ -0.00000 -0.00000 -0.29363 0.00000 0.00000 60 3S 0.00000 -0.00000 -0.44204 -0.00000 0.00000 61 3PX 0.00763 0.00000 0.00000 -0.59393 -0.00000 62 3PY 0.00000 0.00000 -0.00000 0.00000 -0.59393 63 3PZ -0.00000 -0.00000 -0.60548 0.00000 0.00000 64 4S 0.00000 0.00000 5.47086 -0.00000 -0.00001 65 4PX 0.22428 0.00000 0.00000 -0.80121 -0.00000 66 4PY 0.00000 0.00000 0.00000 0.00000 -0.80121 67 4PZ -0.00000 -0.00000 -3.65083 -0.00000 0.00000 68 5S -0.00000 0.00000 0.23408 -0.00000 -0.00000 69 5PX 0.12830 -0.00000 -0.00000 0.17644 0.00000 70 5PY 0.00000 -0.00000 0.00000 -0.00000 0.17644 71 5PZ 0.00000 -0.00000 0.12505 0.00000 -0.00000 72 6D 0 -0.00000 -0.00000 -0.04695 0.00000 -0.00000 73 6D+1 -0.00513 -0.00000 0.00000 -0.03850 -0.00000 74 6D-1 -0.00000 -0.00000 -0.00000 0.00000 -0.03850 75 6D+2 0.00000 0.00000 -0.00000 -0.00000 0.00035 76 6D-2 0.00662 -0.00000 0.00000 0.00035 0.00000 77 7D 0 -0.00000 0.00000 2.10491 0.00000 -0.00000 78 7D+1 -0.12344 -0.00000 -0.00000 1.17121 0.00000 79 7D-1 -0.00000 -0.00000 0.00000 -0.00000 1.17121 80 7D+2 -0.00000 0.00000 -0.00000 0.00000 -0.01532 81 7D-2 -0.48578 0.00000 0.00000 -0.01532 -0.00000 82 4 H 1S 0.00000 0.00000 -0.00353 -0.00000 0.11565 83 2S -0.00000 0.00000 -0.20663 -0.00000 0.15524 84 3S 0.00000 -0.00000 0.35757 -0.00000 0.35373 85 4PX -0.16089 0.60066 -0.00000 0.20945 0.00000 86 4PY 0.00000 0.00000 0.02245 -0.00000 0.10338 87 4PZ -0.00000 -0.00000 -0.09718 -0.00000 0.37767 88 5 H 1S 0.07818 0.00000 -0.00353 0.10015 -0.05782 89 2S -1.83737 0.00000 -0.20663 0.13444 -0.07762 90 3S 0.38418 -0.00000 0.35757 0.30634 -0.17686 91 4PX 0.00001 -0.30033 0.01944 0.12990 0.04593 92 4PY -0.09290 -0.52019 -0.01122 0.04593 0.18293 93 4PZ -0.03082 -0.00000 -0.09718 0.32708 -0.18884 94 6 H 1S -0.07818 -0.00000 -0.00353 -0.10015 -0.05782 95 2S 1.83737 -0.00000 -0.20663 -0.13444 -0.07762 96 3S -0.38418 0.00000 0.35757 -0.30634 -0.17686 97 4PX 0.00001 -0.30033 -0.01944 0.12990 -0.04593 98 4PY 0.09290 0.52019 -0.01122 -0.04593 0.18293 99 4PZ 0.03082 0.00000 -0.09718 -0.32708 -0.18884 61 62 63 64 65 V V V V V Eigenvalues -- 1.77989 1.77989 1.85139 2.13239 2.13239 1 1 C 1S 0.00000 0.00000 0.00497 -0.00000 0.00000 2 2S 0.00000 0.00000 0.01717 -0.00000 0.00000 3 2PX 0.22104 0.00000 0.00000 0.49600 0.00000 4 2PY -0.00000 0.22104 -0.00000 0.00000 -0.49600 5 2PZ -0.00000 0.00000 -0.10509 -0.00000 0.00000 6 3S -0.00000 -0.00000 -0.18305 0.00000 0.00000 7 3PX -0.35754 -0.00000 0.00000 0.51219 0.00000 8 3PY 0.00000 -0.35754 0.00000 0.00000 -0.51219 9 3PZ 0.00000 -0.00000 0.38501 0.00000 -0.00000 10 4S -0.00000 0.00000 2.17819 -0.00000 -0.00000 11 4PX 0.71979 0.00000 -0.00000 1.09922 0.00000 12 4PY -0.00000 0.71979 0.00000 0.00000 -1.09922 13 4PZ -0.00000 0.00000 0.36417 -0.00000 -0.00000 14 5S -0.00000 0.00000 1.13886 -0.00000 -0.00000 15 5PX 0.03477 0.00000 -0.00000 0.32319 0.00000 16 5PY -0.00000 0.03477 0.00000 0.00000 -0.32320 17 5PZ -0.00000 0.00000 0.43138 -0.00000 -0.00000 18 6D 0 -0.00000 -0.00000 -0.07373 -0.00000 -0.00000 19 6D+1 -0.04309 -0.00000 0.00000 0.11742 0.00000 20 6D-1 0.00000 -0.04309 -0.00000 0.00000 -0.11742 21 6D+2 0.00000 -0.02023 -0.00000 0.00000 -0.16746 22 6D-2 -0.02023 -0.00000 0.00000 0.16746 0.00000 23 7D 0 -0.00000 0.00000 0.97125 -0.00000 -0.00000 24 7D+1 1.07922 0.00000 -0.00000 -0.69943 -0.00000 25 7D-1 -0.00000 1.07922 0.00000 -0.00000 0.69943 26 7D+2 -0.00000 0.68763 -0.00000 -0.00000 0.94284 27 7D-2 0.68763 0.00000 -0.00000 -0.94284 -0.00000 28 2 N 1S -0.00000 0.00000 0.00259 0.00000 -0.00000 29 2S -0.00000 0.00000 0.01408 0.00000 -0.00000 30 2PX -0.01908 -0.00000 -0.00000 -0.01676 -0.00000 31 2PY 0.00000 -0.01908 0.00000 -0.00000 0.01676 32 2PZ -0.00000 0.00000 -0.12076 0.00000 0.00000 33 3S 0.00000 -0.00000 -0.24135 0.00000 -0.00000 34 3PX 0.04339 0.00000 0.00000 0.05042 0.00000 35 3PY -0.00000 0.04339 -0.00000 0.00000 -0.05042 36 3PZ -0.00000 0.00000 -0.08865 0.00000 0.00000 37 4S -0.00000 0.00000 -0.98997 -0.00000 0.00000 38 4PX -0.33613 -0.00000 0.00000 0.31920 0.00000 39 4PY 0.00000 -0.33613 -0.00000 0.00000 -0.31920 40 4PZ -0.00000 0.00000 1.94050 -0.00000 0.00000 41 5S -0.00000 -0.00000 0.00115 0.00000 0.00000 42 5PX -0.05425 -0.00000 0.00000 -0.16779 -0.00000 43 5PY 0.00000 -0.05425 -0.00000 -0.00000 0.16779 44 5PZ -0.00000 0.00000 1.04199 -0.00000 -0.00000 45 6D 0 0.00000 -0.00000 -0.02317 0.00000 -0.00000 46 6D+1 0.01560 0.00000 -0.00000 0.00606 0.00000 47 6D-1 -0.00000 0.01560 0.00000 0.00000 -0.00606 48 6D+2 0.00000 -0.01719 0.00000 0.00000 -0.00824 49 6D-2 -0.01719 -0.00000 0.00000 0.00824 0.00000 50 7D 0 -0.00000 0.00000 -0.17630 -0.00000 0.00000 51 7D+1 1.07929 0.00000 0.00000 0.10896 0.00000 52 7D-1 -0.00000 1.07929 0.00000 0.00000 -0.10896 53 7D+2 0.00000 -0.30995 0.00000 0.00000 -0.18825 54 7D-2 -0.30995 -0.00000 0.00000 0.18825 0.00000 55 3 C 1S 0.00000 -0.00000 0.00119 -0.00000 0.00000 56 2S 0.00000 -0.00000 0.00435 -0.00000 0.00000 57 2PX -0.07058 -0.00000 -0.00000 -0.06813 -0.00000 58 2PY 0.00000 -0.07058 -0.00000 -0.00000 0.06813 59 2PZ -0.00000 0.00000 0.02445 -0.00000 0.00000 60 3S -0.00000 0.00000 -0.15486 0.00000 -0.00000 61 3PX -0.38227 -0.00000 -0.00000 0.00217 0.00000 62 3PY 0.00000 -0.38227 -0.00000 0.00000 -0.00217 63 3PZ -0.00000 0.00000 -0.03695 -0.00000 0.00000 64 4S 0.00000 -0.00000 -1.14076 0.00000 -0.00000 65 4PX -0.03386 -0.00000 -0.00000 -0.19795 -0.00000 66 4PY 0.00000 -0.03385 0.00000 -0.00000 0.19795 67 4PZ -0.00000 0.00000 0.07736 -0.00000 0.00000 68 5S 0.00000 -0.00000 -1.12853 0.00000 0.00000 69 5PX 0.01882 0.00000 0.00000 0.03938 0.00000 70 5PY -0.00000 0.01882 0.00000 0.00000 -0.03938 71 5PZ -0.00000 -0.00000 0.29848 -0.00000 -0.00000 72 6D 0 -0.00000 -0.00000 -0.03063 0.00000 -0.00000 73 6D+1 -0.05974 -0.00000 -0.00000 0.00059 0.00000 74 6D-1 0.00000 -0.05974 -0.00000 0.00000 -0.00059 75 6D+2 0.00000 -0.00579 0.00000 -0.00000 0.00039 76 6D-2 -0.00579 -0.00000 0.00000 -0.00039 -0.00000 77 7D 0 0.00000 -0.00000 0.32619 -0.00000 -0.00000 78 7D+1 0.40740 0.00000 0.00000 0.19322 0.00000 79 7D-1 -0.00000 0.40740 0.00000 0.00000 -0.19322 80 7D+2 -0.00000 0.11456 -0.00000 -0.00000 0.07399 81 7D-2 0.11456 0.00000 -0.00000 -0.07399 -0.00000 82 4 H 1S 0.00000 -0.03477 0.01815 -0.00000 0.69072 83 2S -0.00000 0.80758 0.07100 -0.00000 0.59397 84 3S 0.00000 -0.48522 -0.06144 -0.00000 1.20633 85 4PX -0.63427 -0.00000 0.00000 -0.00174 -0.00000 86 4PY 0.00000 -0.44861 0.12367 0.00000 -0.85849 87 4PZ 0.00000 -0.42998 0.73032 -0.00000 0.27768 88 5 H 1S -0.03011 0.01739 0.01815 -0.59818 -0.34536 89 2S 0.69938 -0.40379 0.07100 -0.51440 -0.29699 90 3S -0.42021 0.24261 -0.06144 -1.04472 -0.60317 91 4PX -0.49503 -0.08039 0.10710 0.64343 0.37249 92 4PY -0.08039 -0.58786 -0.06183 -0.37249 -0.21332 93 4PZ -0.37237 0.21499 0.73032 -0.24048 -0.13884 94 6 H 1S 0.03011 0.01739 0.01815 0.59818 -0.34536 95 2S -0.69938 -0.40379 0.07100 0.51440 -0.29699 96 3S 0.42021 0.24261 -0.06144 1.04472 -0.60317 97 4PX -0.49503 0.08039 -0.10710 0.64343 -0.37249 98 4PY 0.08039 -0.58786 -0.06183 0.37249 -0.21332 99 4PZ 0.37237 0.21499 0.73032 0.24048 -0.13884 66 67 68 69 70 V V V V V Eigenvalues -- 2.24259 2.33534 2.33534 2.44065 2.59288 1 1 C 1S -0.03894 -0.00000 -0.00000 0.06621 0.00000 2 2S -0.07221 -0.00000 -0.00000 0.14501 0.00000 3 2PX 0.00000 0.04205 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.00000 0.04205 0.00000 -0.04372 5 2PZ -0.35761 -0.00000 0.00000 0.01206 0.00000 6 3S 0.34362 0.00000 0.00000 -1.21143 -0.00000 7 3PX -0.00000 0.11232 0.00000 0.00000 0.00000 8 3PY -0.00000 -0.00000 0.11232 -0.00000 -1.45486 9 3PZ -0.74392 -0.00000 0.00000 -1.67607 0.00000 10 4S -1.15341 -0.00000 0.00000 -0.72875 -0.00000 11 4PX -0.00000 0.83655 0.00000 0.00000 0.00000 12 4PY -0.00000 -0.00000 0.83655 0.00000 -1.41082 13 4PZ -2.24711 -0.00000 0.00000 -0.56133 -0.00000 14 5S 1.63141 -0.00000 0.00000 -0.37590 -0.00000 15 5PX 0.00000 -0.06667 -0.00000 0.00000 -0.00000 16 5PY -0.00000 0.00000 -0.06667 -0.00000 0.51323 17 5PZ 0.28187 -0.00000 -0.00000 0.29443 -0.00000 18 6D 0 0.13720 0.00000 -0.00000 0.13681 -0.00000 19 6D+1 0.00000 -0.03027 -0.00000 0.00000 0.00000 20 6D-1 -0.00000 0.00000 -0.03027 -0.00000 -0.05196 21 6D+2 -0.00000 -0.00000 0.00247 0.00000 0.08361 22 6D-2 0.00000 0.00247 0.00000 -0.00000 -0.00000 23 7D 0 -1.04754 -0.00000 0.00000 -0.71127 0.00000 24 7D+1 -0.00000 1.29517 0.00000 -0.00000 -0.00000 25 7D-1 0.00000 -0.00000 1.29517 0.00000 0.46627 26 7D+2 -0.00000 0.00000 -1.25598 -0.00000 0.59025 27 7D-2 0.00000 -1.25598 -0.00000 -0.00000 -0.00000 28 2 N 1S -0.00195 0.00000 0.00000 -0.00339 -0.00000 29 2S -0.00022 0.00000 0.00000 0.00680 -0.00000 30 2PX 0.00000 -0.09924 -0.00000 -0.00000 -0.00000 31 2PY 0.00000 0.00000 -0.09924 -0.00000 0.05576 32 2PZ 0.09907 0.00000 -0.00000 0.15717 -0.00000 33 3S -0.36064 -0.00000 0.00000 -0.90824 0.00000 34 3PX 0.00000 0.03108 0.00000 0.00000 0.00000 35 3PY 0.00000 -0.00000 0.03108 0.00000 -0.05366 36 3PZ 0.15189 0.00000 -0.00000 0.54062 0.00000 37 4S 6.58316 0.00000 -0.00001 10.80600 0.00000 38 4PX 0.00000 -0.77206 -0.00000 -0.00000 -0.00000 39 4PY -0.00000 0.00000 -0.77206 -0.00000 0.18722 40 4PZ 0.26460 -0.00000 -0.00000 2.66698 -0.00000 41 5S 1.54493 0.00000 -0.00000 -0.76056 0.00000 42 5PX -0.00000 0.07590 0.00000 -0.00000 -0.00000 43 5PY 0.00000 -0.00000 0.07590 0.00000 0.22640 44 5PZ -0.03478 -0.00000 -0.00000 1.25489 -0.00000 45 6D 0 0.01039 0.00000 -0.00000 0.04336 -0.00000 46 6D+1 0.00000 0.01869 0.00000 -0.00000 -0.00000 47 6D-1 0.00000 -0.00000 0.01869 0.00000 0.02754 48 6D+2 0.00000 -0.00000 0.01457 0.00000 0.02231 49 6D-2 0.00000 0.01457 0.00000 -0.00000 -0.00000 50 7D 0 1.31561 0.00000 -0.00000 2.94797 0.00000 51 7D+1 -0.00000 0.71807 0.00000 0.00000 0.00000 52 7D-1 0.00000 -0.00000 0.71807 0.00000 -0.13713 53 7D+2 0.00000 -0.00000 0.26458 0.00000 0.01222 54 7D-2 -0.00000 0.26458 0.00000 0.00000 -0.00000 55 3 C 1S 0.02393 0.00000 -0.00000 0.05387 0.00000 56 2S 0.06962 0.00000 -0.00000 0.16032 0.00000 57 2PX -0.00000 -0.00977 -0.00000 -0.00000 0.00000 58 2PY 0.00000 0.00000 -0.00977 0.00000 -0.10103 59 2PZ 0.07109 -0.00000 -0.00000 0.05678 0.00000 60 3S -1.24041 -0.00000 0.00000 -3.01534 -0.00000 61 3PX 0.00000 -0.23134 -0.00000 0.00000 -0.00000 62 3PY -0.00000 0.00000 -0.23134 -0.00000 0.15362 63 3PZ 1.09056 0.00000 -0.00000 2.58024 0.00000 64 4S -2.88864 0.00000 0.00000 -6.29236 -0.00000 65 4PX -0.00000 0.17182 0.00000 0.00000 0.00000 66 4PY -0.00000 -0.00000 0.17182 -0.00000 -0.08922 67 4PZ 1.46190 0.00000 -0.00000 2.69470 0.00000 68 5S -1.19547 0.00000 0.00000 0.09811 0.00000 69 5PX -0.00000 -0.05924 -0.00000 0.00000 0.00000 70 5PY -0.00000 0.00000 -0.05924 -0.00000 -0.18585 71 5PZ 0.37717 -0.00000 0.00000 -0.43639 -0.00000 72 6D 0 0.00609 0.00000 -0.00000 0.03826 -0.00000 73 6D+1 0.00000 -0.12492 -0.00000 -0.00000 -0.00000 74 6D-1 -0.00000 0.00000 -0.12492 -0.00000 0.01295 75 6D+2 0.00000 -0.00000 0.01369 0.00000 -0.02008 76 6D-2 -0.00000 0.01369 0.00000 -0.00000 0.00000 77 7D 0 -0.46199 -0.00000 0.00000 -0.92639 -0.00000 78 7D+1 -0.00000 0.16155 0.00000 0.00000 0.00000 79 7D-1 0.00000 -0.00000 0.16155 0.00000 -0.04484 80 7D+2 -0.00000 0.00000 -0.08603 -0.00000 -0.01786 81 7D-2 -0.00000 -0.08603 -0.00000 -0.00000 0.00000 82 4 H 1S -0.56043 -0.00000 0.09193 0.43523 -1.08838 83 2S 0.35035 0.00000 -0.67894 -0.83906 3.57149 84 3S -1.20217 0.00000 -0.04322 0.89705 -1.17042 85 4PX -0.00000 0.94232 0.00000 0.00000 -0.00000 86 4PY 0.53498 0.00000 -0.20043 -0.01757 -1.02395 87 4PZ -0.09036 0.00000 -0.87740 0.10385 0.42625 88 5 H 1S -0.56043 0.07962 -0.04597 0.43523 0.54419 89 2S 0.35035 -0.58798 0.33947 -0.83906 -1.78575 90 3S -1.20217 -0.03743 0.02161 0.89705 0.58521 91 4PX 0.46331 0.08526 0.49482 -0.01521 0.54979 92 4PY -0.26749 0.49482 0.65663 0.00878 -0.07168 93 4PZ -0.09036 -0.75985 0.43870 0.10385 -0.21312 94 6 H 1S -0.56043 -0.07962 -0.04597 0.43523 0.54419 95 2S 0.35035 0.58798 0.33947 -0.83906 -1.78574 96 3S -1.20217 0.03743 0.02161 0.89705 0.58521 97 4PX -0.46331 0.08526 -0.49482 0.01521 -0.54979 98 4PY -0.26749 -0.49482 0.65663 0.00878 -0.07168 99 4PZ -0.09036 0.75985 0.43870 0.10385 -0.21312 71 72 73 74 75 V V V V V Eigenvalues -- 2.59288 2.79647 2.79647 2.83407 3.08465 1 1 C 1S -0.00000 -0.00000 -0.00000 0.08146 0.00000 2 2S -0.00000 -0.00000 -0.00000 0.21721 0.00000 3 2PX 0.04372 -0.20383 -0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 -0.20383 -0.00000 -1.03276 5 2PZ -0.00000 0.00000 0.00000 -0.08559 -0.00000 6 3S 0.00000 0.00000 0.00000 -1.58396 -0.00000 7 3PX 1.45486 0.37963 0.00000 0.00000 -0.00000 8 3PY 0.00000 -0.00000 0.37963 0.00000 2.00960 9 3PZ -0.00000 -0.00000 -0.00000 0.35957 0.00000 10 4S 0.00000 0.00000 0.00001 -5.82082 -0.00000 11 4PX 1.41083 0.13932 0.00000 0.00000 -0.00000 12 4PY 0.00000 -0.00000 0.13932 0.00000 0.22343 13 4PZ 0.00000 0.00000 0.00000 -1.03718 0.00000 14 5S 0.00000 0.00000 0.00000 -0.88356 -0.00000 15 5PX -0.51323 -0.32225 -0.00000 -0.00000 0.00000 16 5PY -0.00000 0.00000 -0.32225 -0.00000 -0.08317 17 5PZ 0.00000 0.00000 0.00000 -0.60729 -0.00000 18 6D 0 0.00000 0.00000 0.00000 -0.12603 0.00000 19 6D+1 0.05196 0.17290 0.00000 0.00000 -0.00000 20 6D-1 0.00000 -0.00000 0.17290 0.00000 0.16475 21 6D+2 -0.00000 0.00000 -0.03901 -0.00000 0.49836 22 6D-2 -0.08361 -0.03901 -0.00000 -0.00000 -0.00000 23 7D 0 -0.00000 0.00000 -0.00000 -0.00790 0.00000 24 7D+1 -0.46627 -0.21317 -0.00000 -0.00000 0.00000 25 7D-1 -0.00000 0.00000 -0.21317 -0.00000 -0.60776 26 7D+2 -0.00000 0.00000 -0.14372 -0.00000 -0.89234 27 7D-2 -0.59025 -0.14372 -0.00000 -0.00000 0.00000 28 2 N 1S 0.00000 0.00000 0.00000 -0.00495 0.00000 29 2S 0.00000 -0.00000 0.00000 0.00157 0.00000 30 2PX -0.05576 -0.05742 -0.00000 -0.00000 0.00000 31 2PY -0.00000 0.00000 -0.05742 0.00000 -0.18595 32 2PZ 0.00000 0.00000 0.00000 -0.05139 0.00000 33 3S 0.00000 0.00000 0.00000 -0.44351 -0.00000 34 3PX 0.05366 -0.03476 -0.00000 0.00000 -0.00000 35 3PY 0.00000 0.00000 -0.03476 -0.00000 0.24364 36 3PZ -0.00000 -0.00000 -0.00000 0.44281 -0.00000 37 4S -0.00000 -0.00000 -0.00001 6.05643 -0.00000 38 4PX -0.18722 -0.36145 -0.00000 -0.00000 -0.00000 39 4PY -0.00000 0.00000 -0.36145 -0.00000 0.18393 40 4PZ -0.00000 -0.00000 0.00000 -0.00110 -0.00000 41 5S -0.00000 -0.00000 -0.00001 2.31783 -0.00000 42 5PX -0.22640 0.44452 0.00000 -0.00000 -0.00000 43 5PY -0.00000 -0.00000 0.44452 0.00000 0.18772 44 5PZ 0.00000 0.00000 0.00000 -1.33510 -0.00000 45 6D 0 0.00000 -0.00000 -0.00000 0.00174 0.00000 46 6D+1 -0.02754 -0.02674 -0.00000 -0.00000 -0.00000 47 6D-1 -0.00000 0.00000 -0.02674 -0.00000 0.09128 48 6D+2 -0.00000 -0.00000 0.00286 -0.00000 0.03705 49 6D-2 -0.02231 0.00286 0.00000 -0.00000 -0.00000 50 7D 0 -0.00000 -0.00000 -0.00000 1.14415 -0.00000 51 7D+1 0.13713 -0.29815 -0.00000 -0.00000 -0.00000 52 7D-1 0.00000 0.00000 -0.29815 -0.00000 0.22975 53 7D+2 -0.00000 -0.00000 0.02205 0.00000 0.14010 54 7D-2 -0.01222 0.02205 0.00000 0.00000 -0.00000 55 3 C 1S -0.00000 -0.00000 -0.00000 0.02084 -0.00000 56 2S -0.00000 -0.00000 -0.00000 0.06089 -0.00000 57 2PX 0.10103 -1.28754 -0.00000 -0.00000 -0.00000 58 2PY 0.00000 0.00000 -1.28754 -0.00000 0.10459 59 2PZ 0.00000 0.00000 0.00000 -0.06298 0.00000 60 3S 0.00000 0.00000 0.00000 -1.05890 0.00000 61 3PX -0.15362 1.73340 0.00000 0.00000 0.00000 62 3PY -0.00000 -0.00000 1.73340 0.00000 -0.25405 63 3PZ -0.00000 -0.00000 -0.00000 1.14303 -0.00000 64 4S 0.00000 0.00000 0.00000 -2.51735 0.00000 65 4PX 0.08922 -0.76010 -0.00000 -0.00000 0.00000 66 4PY 0.00000 0.00000 -0.76010 -0.00000 -0.14882 67 4PZ -0.00000 -0.00000 -0.00000 1.49645 -0.00000 68 5S -0.00000 -0.00000 0.00000 0.55430 0.00000 69 5PX 0.18585 0.13499 0.00000 0.00000 0.00000 70 5PY 0.00000 -0.00000 0.13499 0.00000 -0.08656 71 5PZ 0.00000 0.00000 -0.00000 -0.12565 -0.00000 72 6D 0 0.00000 -0.00000 -0.00000 0.01571 -0.00000 73 6D+1 -0.01295 0.11329 0.00000 0.00000 0.00000 74 6D-1 -0.00000 -0.00000 0.11329 0.00000 -0.43160 75 6D+2 0.00000 -0.00000 0.00710 0.00000 0.07546 76 6D-2 0.02008 0.00710 0.00000 0.00000 -0.00000 77 7D 0 0.00000 0.00000 0.00000 -0.55140 0.00000 78 7D+1 0.04484 -0.30515 -0.00000 -0.00000 -0.00000 79 7D-1 0.00000 0.00000 -0.30515 -0.00000 0.46657 80 7D+2 0.00000 0.00000 -0.00697 -0.00000 -0.07219 81 7D-2 0.01786 -0.00697 -0.00000 -0.00000 0.00000 82 4 H 1S 0.00000 -0.00000 0.06514 -0.64103 -0.22043 83 2S -0.00000 0.00000 -0.53308 2.54216 -1.43949 84 3S 0.00000 -0.00000 0.25236 -0.60791 0.28634 85 4PX -0.24574 -0.03301 -0.00000 -0.00000 0.00000 86 4PY 0.00000 -0.00000 0.08510 -0.89998 0.36643 87 4PZ -0.00000 0.00000 -0.05588 0.22288 -0.16306 88 5 H 1S 0.94256 0.05641 -0.03257 -0.64103 0.11022 89 2S -3.09300 -0.46166 0.26653 2.54216 0.71975 90 3S 1.01361 0.21855 -0.12618 -0.60791 -0.14317 91 4PX 0.70653 0.05557 -0.05114 -0.77941 -0.23445 92 4PY -0.54979 -0.05114 -0.00349 0.44999 -0.03966 93 4PZ -0.36914 -0.04839 0.02794 0.22288 0.08153 94 6 H 1S -0.94256 -0.05641 -0.03257 -0.64103 0.11022 95 2S 3.09300 0.46166 0.26653 2.54216 0.71975 96 3S -1.01361 -0.21855 -0.12618 -0.60791 -0.14317 97 4PX 0.70653 0.05557 0.05114 0.77941 0.23445 98 4PY 0.54979 0.05114 -0.00349 0.44999 -0.03966 99 4PZ 0.36914 0.04839 0.02794 0.22288 0.08153 76 77 78 79 80 V V V V V Eigenvalues -- 3.08465 3.26203 3.26203 3.30954 3.35061 1 1 C 1S 0.00000 -0.00000 -0.00000 -0.01834 -0.00000 2 2S 0.00000 -0.00000 -0.00000 -0.03022 -0.00000 3 2PX -1.03276 -0.00000 0.07046 -0.00000 0.10121 4 2PY -0.00000 0.07046 0.00000 -0.00000 -0.00000 5 2PZ -0.00000 0.00000 -0.00000 0.70912 -0.00000 6 3S -0.00000 0.00000 0.00000 0.30843 0.00000 7 3PX 2.00960 0.00000 -0.16626 -0.00000 -0.08524 8 3PY 0.00000 -0.16626 -0.00000 0.00000 0.00000 9 3PZ 0.00000 -0.00000 0.00000 -1.55827 0.00000 10 4S -0.00000 0.00000 0.00000 -0.44659 0.00000 11 4PX 0.22343 -0.00000 0.06055 -0.00000 1.08355 12 4PY 0.00000 0.06055 0.00000 0.00000 -0.00000 13 4PZ -0.00000 -0.00000 0.00000 -0.70800 0.00000 14 5S -0.00000 0.00000 -0.00000 1.39483 0.00000 15 5PX -0.08317 -0.00000 0.05736 -0.00000 0.02627 16 5PY -0.00000 0.05736 0.00000 -0.00000 -0.00000 17 5PZ -0.00000 0.00000 -0.00000 0.53166 -0.00000 18 6D 0 -0.00000 -0.00000 -0.00000 0.01279 -0.00000 19 6D+1 0.16475 0.00000 -0.08270 0.00000 -0.90035 20 6D-1 0.00000 -0.08270 -0.00000 -0.00000 0.00000 21 6D+2 0.00000 0.02144 0.00000 0.00000 -0.00000 22 6D-2 0.49836 -0.00000 0.02144 -0.00000 0.66480 23 7D 0 0.00000 -0.00000 0.00000 -0.77586 0.00000 24 7D+1 -0.60776 -0.00000 0.11659 -0.00000 0.69973 25 7D-1 -0.00000 0.11659 0.00000 0.00000 -0.00000 26 7D+2 -0.00000 0.04147 0.00000 -0.00000 0.00000 27 7D-2 -0.89234 -0.00000 0.04147 0.00000 -0.64454 28 2 N 1S 0.00000 -0.00000 0.00000 -0.02481 -0.00000 29 2S 0.00000 -0.00000 0.00000 -0.05974 -0.00000 30 2PX -0.18595 -0.00000 0.04327 -0.00000 0.18381 31 2PY -0.00000 0.04327 0.00000 0.00000 -0.00000 32 2PZ -0.00000 -0.00000 0.00000 -0.19174 -0.00000 33 3S -0.00000 0.00000 0.00000 0.38292 0.00000 34 3PX 0.24364 0.00000 -0.05345 0.00000 -0.26678 35 3PY 0.00000 -0.05345 -0.00000 -0.00000 0.00000 36 3PZ 0.00000 0.00000 0.00000 0.74472 0.00000 37 4S 0.00000 0.00001 -0.00000 9.89719 0.00000 38 4PX 0.18393 0.00000 -0.08381 0.00000 -0.93903 39 4PY 0.00000 -0.08381 -0.00000 -0.00000 0.00000 40 4PZ 0.00000 0.00000 0.00000 2.83670 0.00000 41 5S 0.00000 0.00000 -0.00000 1.89437 0.00000 42 5PX 0.18772 0.00000 -0.04521 0.00000 -0.26132 43 5PY 0.00000 -0.04521 -0.00000 0.00000 0.00000 44 5PZ -0.00000 0.00000 -0.00000 2.57650 0.00000 45 6D 0 0.00000 0.00000 0.00000 0.03617 0.00000 46 6D+1 0.09128 0.00000 -0.01231 0.00000 -0.06240 47 6D-1 0.00000 -0.01231 -0.00000 0.00000 0.00000 48 6D+2 0.00000 0.03864 0.00000 0.00000 -0.00000 49 6D-2 0.03705 -0.00000 0.03864 -0.00000 0.01433 50 7D 0 0.00000 0.00000 -0.00000 0.97426 0.00000 51 7D+1 0.22975 0.00000 -0.01136 0.00000 -0.15457 52 7D-1 0.00000 -0.01136 -0.00000 0.00000 0.00000 53 7D+2 0.00000 0.02685 0.00000 0.00000 -0.00000 54 7D-2 0.14010 -0.00000 0.02685 -0.00000 0.07256 55 3 C 1S 0.00000 0.00000 0.00000 0.02876 0.00000 56 2S 0.00000 0.00000 0.00000 0.07233 0.00000 57 2PX 0.10459 0.00000 -0.01136 0.00000 -0.19621 58 2PY 0.00000 -0.01136 -0.00000 -0.00000 0.00000 59 2PZ -0.00000 -0.00000 -0.00000 -1.16290 -0.00000 60 3S -0.00000 -0.00000 0.00000 -0.82678 -0.00000 61 3PX -0.25405 -0.00000 0.02561 -0.00000 0.37872 62 3PY -0.00000 0.02561 0.00000 0.00000 -0.00000 63 3PZ 0.00000 0.00000 -0.00000 3.24545 0.00000 64 4S -0.00000 -0.00001 -0.00000 -9.05661 -0.00000 65 4PX -0.14882 -0.00000 0.05663 -0.00000 0.40892 66 4PY -0.00000 0.05663 0.00000 -0.00000 -0.00000 67 4PZ 0.00000 0.00000 0.00000 3.44889 0.00000 68 5S 0.00000 -0.00000 0.00000 -2.34274 -0.00000 69 5PX -0.08656 -0.00000 0.00139 -0.00000 0.06317 70 5PY -0.00000 0.00139 0.00000 0.00000 -0.00000 71 5PZ -0.00000 0.00000 -0.00000 0.32785 0.00000 72 6D 0 0.00000 0.00000 0.00000 0.21154 0.00000 73 6D+1 -0.43160 -0.00000 0.06271 -0.00000 0.12804 74 6D-1 -0.00000 0.06271 0.00000 0.00000 -0.00000 75 6D+2 0.00000 1.11858 0.00000 -0.00000 0.00000 76 6D-2 0.07546 -0.00000 1.11858 0.00000 -0.09193 77 7D 0 -0.00000 -0.00000 -0.00000 -1.61613 -0.00000 78 7D+1 0.46657 0.00000 -0.08155 0.00000 -0.50637 79 7D-1 0.00000 -0.08155 -0.00000 -0.00000 0.00000 80 7D+2 -0.00000 -0.53138 -0.00000 0.00000 -0.00000 81 7D-2 -0.07219 0.00000 -0.53138 -0.00000 0.02439 82 4 H 1S -0.00000 -0.00070 -0.00000 -0.10556 -0.00000 83 2S -0.00000 0.15510 0.00000 -0.29461 0.00000 84 3S 0.00000 -0.13081 -0.00000 0.26093 0.00000 85 4PX -0.17502 -0.00000 0.00561 -0.00000 0.05339 86 4PY 0.00000 -0.04166 -0.00000 0.23261 -0.00000 87 4PZ -0.00000 0.00551 0.00000 0.05209 0.00000 88 5 H 1S -0.19090 0.00035 -0.00060 -0.10556 0.15156 89 2S -1.24664 -0.07755 0.13432 -0.29461 -0.59390 90 3S 0.24798 0.06540 -0.11328 0.26093 -0.10089 91 4PX 0.23107 0.02047 -0.02984 0.20145 0.02038 92 4PY -0.23445 -0.00620 0.02047 -0.11631 0.01906 93 4PZ -0.14121 -0.00276 0.00478 0.05209 -0.15398 94 6 H 1S 0.19090 0.00035 0.00060 -0.10556 -0.15156 95 2S 1.24664 -0.07755 -0.13432 -0.29461 0.59390 96 3S -0.24798 0.06540 0.11328 0.26093 0.10089 97 4PX 0.23107 -0.02047 -0.02984 -0.20145 0.02038 98 4PY 0.23445 -0.00620 -0.02047 -0.11631 -0.01906 99 4PZ 0.14121 -0.00276 -0.00478 0.05209 0.15398 81 82 83 84 85 V V V V V Eigenvalues -- 3.35061 3.48634 3.55099 3.55099 3.78482 1 1 C 1S 0.00000 -0.01725 -0.00000 0.00000 -0.01406 2 2S 0.00000 -0.04078 -0.00000 0.00000 -0.03280 3 2PX 0.00000 -0.00000 -0.00000 -0.34607 0.00000 4 2PY 0.10121 0.00000 -0.34607 0.00000 0.00000 5 2PZ -0.00000 -0.90469 -0.00000 0.00000 0.63439 6 3S -0.00000 0.06373 0.00000 -0.00000 0.42526 7 3PX -0.00000 0.00000 0.00000 0.62936 -0.00000 8 3PY -0.08524 0.00000 0.62936 -0.00000 -0.00000 9 3PZ 0.00000 2.01551 0.00000 -0.00000 -1.30294 10 4S 0.00000 7.20626 0.00000 -0.00000 -4.17789 11 4PX 0.00000 -0.00000 0.00000 0.61120 0.00000 12 4PY 1.08355 -0.00000 0.61120 -0.00000 -0.00000 13 4PZ 0.00000 3.37745 0.00000 -0.00000 -1.77306 14 5S -0.00000 1.06838 0.00000 -0.00000 -1.95160 15 5PX 0.00000 -0.00000 0.00000 0.05308 0.00000 16 5PY 0.02627 0.00000 0.05308 -0.00000 -0.00000 17 5PZ 0.00000 0.10711 0.00000 -0.00000 -0.51780 18 6D 0 0.00000 -0.69673 0.00000 0.00000 -0.06804 19 6D+1 -0.00000 0.00000 0.00000 0.35405 0.00000 20 6D-1 -0.90035 -0.00000 0.35405 -0.00000 0.00000 21 6D+2 0.66480 -0.00000 0.29785 -0.00000 0.00000 22 6D-2 0.00000 -0.00000 0.00000 0.29785 0.00000 23 7D 0 0.00000 1.61606 0.00000 -0.00000 -0.54215 24 7D+1 0.00000 0.00000 0.00000 0.36792 -0.00000 25 7D-1 0.69973 0.00000 0.36792 -0.00000 -0.00000 26 7D+2 -0.64454 0.00000 -0.52393 0.00000 0.00000 27 7D-2 -0.00000 0.00000 -0.00000 -0.52393 -0.00000 28 2 N 1S 0.00000 0.01616 0.00000 -0.00000 0.02083 29 2S 0.00000 0.02999 0.00000 -0.00000 0.05082 30 2PX 0.00000 0.00000 0.00000 0.53500 0.00000 31 2PY 0.18381 0.00000 0.53500 -0.00000 0.00000 32 2PZ 0.00000 -0.20062 0.00000 0.00000 -0.47778 33 3S -0.00000 0.10616 0.00000 -0.00000 -0.34916 34 3PX -0.00000 -0.00000 -0.00000 -0.55832 -0.00000 35 3PY -0.26678 -0.00000 -0.55832 0.00000 -0.00000 36 3PZ -0.00000 0.48013 -0.00000 -0.00000 -0.24315 37 4S -0.00001 -1.81444 -0.00000 0.00000 -0.77853 38 4PX -0.00000 0.00000 -0.00000 -0.18438 -0.00000 39 4PY -0.93903 -0.00000 -0.18438 0.00000 0.00000 40 4PZ -0.00000 5.87678 -0.00000 -0.00000 -4.72831 41 5S -0.00000 -0.02425 -0.00000 0.00000 -0.87997 42 5PX -0.00000 0.00000 -0.00000 -0.37685 -0.00000 43 5PY -0.26132 -0.00000 -0.37685 0.00000 0.00000 44 5PZ -0.00000 2.45686 0.00000 -0.00000 -3.14091 45 6D 0 -0.00000 0.10724 -0.00000 -0.00000 0.15971 46 6D+1 -0.00000 -0.00000 -0.00000 -0.02548 0.00000 47 6D-1 -0.06240 0.00000 -0.02548 0.00000 0.00000 48 6D+2 0.01433 0.00000 0.02704 -0.00000 -0.00000 49 6D-2 0.00000 -0.00000 0.00000 0.02704 0.00000 50 7D 0 -0.00000 -0.59441 -0.00000 0.00000 -0.33166 51 7D+1 -0.00000 0.00000 0.00000 0.78635 -0.00000 52 7D-1 -0.15457 0.00000 0.78635 -0.00000 -0.00000 53 7D+2 0.07256 -0.00000 0.06914 -0.00000 -0.00000 54 7D-2 0.00000 -0.00000 0.00000 0.06914 0.00000 55 3 C 1S -0.00000 0.01429 -0.00000 -0.00000 -0.03621 56 2S -0.00000 0.02775 -0.00000 0.00000 -0.05436 57 2PX -0.00000 0.00000 0.00000 0.21468 -0.00000 58 2PY -0.19621 -0.00000 0.21468 -0.00000 -0.00000 59 2PZ 0.00000 -0.35036 0.00000 0.00000 0.78917 60 3S 0.00000 -0.14660 0.00000 -0.00000 0.81475 61 3PX 0.00000 -0.00000 -0.00000 -0.55504 0.00000 62 3PY 0.37872 0.00000 -0.55504 0.00000 0.00000 63 3PZ -0.00000 0.83644 -0.00000 -0.00000 -2.01175 64 4S 0.00001 -5.46230 0.00000 0.00000 5.57030 65 4PX 0.00000 -0.00000 0.00000 0.31415 0.00000 66 4PY 0.40892 0.00000 0.31415 -0.00000 -0.00000 67 4PZ -0.00000 1.77398 -0.00000 -0.00000 -1.01092 68 5S 0.00000 -1.34490 -0.00000 0.00000 2.60253 69 5PX 0.00000 0.00000 0.00000 0.10570 -0.00000 70 5PY 0.06317 0.00000 0.10570 -0.00000 -0.00000 71 5PZ -0.00000 0.05794 0.00000 -0.00000 -0.58664 72 6D 0 -0.00000 0.48068 -0.00000 -0.00000 0.77713 73 6D+1 0.00000 0.00000 0.00000 0.88846 -0.00000 74 6D-1 0.12804 0.00000 0.88846 -0.00000 -0.00000 75 6D+2 -0.09193 -0.00000 -0.02683 0.00000 0.00000 76 6D-2 -0.00000 -0.00000 -0.00000 -0.02683 0.00000 77 7D 0 0.00000 -0.56885 0.00000 0.00000 -0.04137 78 7D+1 -0.00000 0.00000 -0.00000 -0.34050 -0.00000 79 7D-1 -0.50637 -0.00000 -0.34050 0.00000 0.00000 80 7D+2 0.02439 0.00000 -0.00635 0.00000 -0.00000 81 7D-2 0.00000 0.00000 -0.00000 -0.00635 -0.00000 82 4 H 1S 0.17501 0.24219 -0.00534 0.00000 -0.10329 83 2S -0.68577 -0.43729 -0.50618 0.00000 -0.00360 84 3S -0.11649 0.23408 0.00692 -0.00000 -0.25738 85 4PX 0.00000 0.00000 0.00000 0.07607 0.00000 86 4PY 0.00938 0.06718 -0.10908 0.00000 0.16200 87 4PZ -0.17781 -0.13329 -0.25963 0.00000 -0.01778 88 5 H 1S -0.08750 0.24219 0.00267 -0.00463 -0.10329 89 2S 0.34289 -0.43729 0.25309 -0.43837 -0.00360 90 3S 0.05825 0.23408 -0.00346 0.00600 -0.25738 91 4PX 0.01906 0.05818 0.08017 -0.06279 0.14030 92 4PY 0.04239 -0.03359 0.02978 0.08017 -0.08100 93 4PZ 0.08890 -0.13329 0.12982 -0.22485 -0.01778 94 6 H 1S -0.08750 0.24219 0.00267 0.00463 -0.10329 95 2S 0.34289 -0.43729 0.25309 0.43837 -0.00360 96 3S 0.05825 0.23408 -0.00346 -0.00600 -0.25738 97 4PX -0.01906 -0.05818 -0.08017 -0.06279 -0.14030 98 4PY 0.04239 -0.03359 0.02978 -0.08017 -0.08100 99 4PZ 0.08890 -0.13329 0.12982 0.22485 -0.01778 86 87 88 89 90 V V V V V Eigenvalues -- 3.99206 3.99206 4.11661 4.19671 4.19671 1 1 C 1S -0.00000 0.00000 0.01974 -0.00000 0.00000 2 2S -0.00000 0.00000 0.04581 -0.00000 0.00000 3 2PX -0.06692 -0.00000 0.00000 -0.78319 -0.00000 4 2PY 0.00000 -0.06692 0.00000 0.00000 -0.78319 5 2PZ 0.00000 0.00000 0.58840 -0.00000 0.00000 6 3S 0.00000 -0.00000 -0.84811 0.00000 -0.00000 7 3PX 0.16764 0.00000 -0.00000 2.79860 0.00000 8 3PY -0.00000 0.16764 -0.00000 -0.00000 2.79860 9 3PZ -0.00000 -0.00000 -3.27214 0.00000 -0.00000 10 4S -0.00000 -0.00000 -2.05508 -0.00000 -0.00000 11 4PX 0.53054 0.00000 0.00000 0.56319 0.00000 12 4PY -0.00000 0.53054 -0.00000 -0.00000 0.56319 13 4PZ -0.00000 -0.00000 -0.71350 -0.00000 -0.00000 14 5S -0.00000 -0.00000 0.69273 -0.00000 0.00000 15 5PX -0.13310 -0.00000 0.00000 -0.13640 -0.00000 16 5PY 0.00000 -0.13310 0.00000 0.00000 -0.13640 17 5PZ -0.00000 0.00000 0.55237 -0.00000 0.00000 18 6D 0 0.00000 -0.00000 -1.02215 0.00000 -0.00000 19 6D+1 -0.11539 -0.00000 -0.00000 -0.68130 -0.00000 20 6D-1 0.00000 -0.11539 0.00000 0.00000 -0.68130 21 6D+2 -0.00000 0.07536 0.00000 0.00000 -0.86681 22 6D-2 0.07536 0.00000 0.00000 -0.86681 -0.00000 23 7D 0 -0.00000 -0.00000 -0.52725 0.00000 -0.00000 24 7D+1 0.29102 0.00000 0.00000 -0.02717 -0.00000 25 7D-1 -0.00000 0.29102 -0.00000 0.00000 -0.02717 26 7D+2 0.00000 -0.14832 0.00000 0.00000 -0.59745 27 7D-2 -0.14832 -0.00000 -0.00000 -0.59745 -0.00000 28 2 N 1S 0.00000 -0.00000 -0.05536 0.00000 -0.00000 29 2S 0.00000 -0.00000 -0.06550 0.00000 -0.00000 30 2PX -1.15490 -0.00000 -0.00000 0.15042 0.00000 31 2PY 0.00000 -1.15490 0.00000 -0.00000 0.15042 32 2PZ -0.00000 -0.00000 -0.29320 0.00000 -0.00000 33 3S -0.00000 -0.00000 -0.79056 0.00000 -0.00000 34 3PX 1.54465 0.00000 0.00000 -0.20566 -0.00000 35 3PY -0.00000 1.54465 -0.00000 0.00000 -0.20566 36 3PZ -0.00000 0.00000 1.19691 -0.00000 0.00000 37 4S -0.00000 0.00000 9.16412 -0.00000 0.00001 38 4PX -1.39179 -0.00000 -0.00000 -0.23013 -0.00000 39 4PY 0.00000 -1.39179 0.00000 0.00000 -0.23013 40 4PZ -0.00000 -0.00000 -0.22768 -0.00000 -0.00000 41 5S 0.00000 -0.00000 -1.69165 0.00000 -0.00000 42 5PX 0.49949 0.00000 -0.00000 -0.06811 -0.00000 43 5PY -0.00000 0.49949 -0.00000 0.00000 -0.06811 44 5PZ -0.00000 -0.00000 1.28630 -0.00000 0.00000 45 6D 0 0.00000 -0.00000 -0.27419 0.00000 -0.00000 46 6D+1 -0.02994 -0.00000 0.00000 0.05103 0.00000 47 6D-1 0.00000 -0.02994 -0.00000 -0.00000 0.05103 48 6D+2 -0.00000 0.01684 -0.00000 -0.00000 0.06077 49 6D-2 0.01684 0.00000 -0.00000 0.06077 0.00000 50 7D 0 -0.00000 0.00000 3.72904 -0.00000 0.00000 51 7D+1 0.43923 0.00000 -0.00000 0.39196 0.00000 52 7D-1 -0.00000 0.43923 -0.00000 -0.00000 0.39196 53 7D+2 -0.00000 0.01457 -0.00000 -0.00000 0.05437 54 7D-2 0.01457 0.00000 0.00000 0.05437 0.00000 55 3 C 1S -0.00000 0.00000 0.05435 -0.00000 0.00000 56 2S -0.00000 0.00000 0.14247 -0.00000 0.00000 57 2PX 0.12108 0.00000 0.00000 0.03954 0.00000 58 2PY -0.00000 0.12108 -0.00000 -0.00000 0.03954 59 2PZ 0.00000 0.00000 0.19522 -0.00000 0.00000 60 3S 0.00000 -0.00000 -3.38395 0.00000 -0.00000 61 3PX -0.39426 -0.00000 -0.00000 -0.18244 -0.00000 62 3PY 0.00000 -0.39425 0.00000 0.00000 -0.18244 63 3PZ -0.00000 0.00000 2.51712 -0.00000 0.00000 64 4S 0.00000 -0.00000 -2.76512 0.00000 -0.00000 65 4PX 0.41906 0.00000 0.00000 0.10371 0.00000 66 4PY -0.00000 0.41905 -0.00000 -0.00000 0.10371 67 4PZ -0.00000 0.00000 0.88277 -0.00000 0.00000 68 5S 0.00000 0.00000 -0.25681 0.00000 -0.00000 69 5PX -0.24945 -0.00000 -0.00000 0.03656 0.00000 70 5PY 0.00000 -0.24945 -0.00000 -0.00000 0.03656 71 5PZ -0.00000 -0.00000 -0.12593 0.00000 -0.00000 72 6D 0 0.00000 -0.00000 -0.78992 0.00000 -0.00000 73 6D+1 0.62162 0.00000 0.00000 0.19950 0.00000 74 6D-1 -0.00000 0.62162 -0.00000 -0.00000 0.19950 75 6D+2 0.00000 -0.00064 0.00000 0.00000 -0.01173 76 6D-2 -0.00064 -0.00000 0.00000 -0.01173 -0.00000 77 7D 0 0.00000 -0.00000 -0.19054 0.00000 -0.00000 78 7D+1 -0.19425 -0.00000 -0.00000 -0.04784 -0.00000 79 7D-1 0.00000 -0.19425 0.00000 0.00000 -0.04784 80 7D+2 0.00000 -0.00571 -0.00000 0.00000 -0.00894 81 7D-2 -0.00571 -0.00000 -0.00000 -0.00894 -0.00000 82 4 H 1S 0.00000 -0.03038 -0.01409 0.00000 -0.32483 83 2S 0.00000 -0.13821 -0.62936 0.00000 -2.07503 84 3S 0.00000 -0.13660 0.67758 -0.00000 0.41312 85 4PX -0.00495 -0.00000 0.00000 -0.12902 -0.00000 86 4PY 0.00000 -0.01858 0.45540 -0.00000 1.21042 87 4PZ 0.00000 -0.03379 -0.08004 0.00000 -0.62149 88 5 H 1S -0.02631 0.01519 -0.01409 -0.28131 0.16241 89 2S -0.11969 0.06910 -0.62936 -1.79703 1.03751 90 3S -0.11830 0.06830 0.67758 0.35777 -0.20656 91 4PX -0.01517 0.00590 0.39439 0.87556 -0.57999 92 4PY 0.00590 -0.00836 -0.22770 -0.58000 0.20584 93 4PZ -0.02927 0.01690 -0.08004 -0.53823 0.31074 94 6 H 1S 0.02631 0.01519 -0.01409 0.28131 0.16241 95 2S 0.11969 0.06910 -0.62936 1.79703 1.03752 96 3S 0.11830 0.06830 0.67758 -0.35777 -0.20656 97 4PX -0.01517 -0.00590 -0.39439 0.87556 0.58000 98 4PY -0.00590 -0.00836 -0.22770 0.58000 0.20584 99 4PZ 0.02927 0.01690 -0.08004 0.53823 0.31075 91 92 93 94 95 V V V V V Eigenvalues -- 4.81985 4.81985 5.00728 5.20392 5.20392 1 1 C 1S 0.00000 -0.00000 -0.00730 -0.00000 0.00000 2 2S -0.00000 -0.00000 0.01601 0.00000 -0.00000 3 2PX -0.00000 0.11229 -0.00000 -0.00000 -0.20057 4 2PY 0.11229 0.00000 0.00000 -0.20057 0.00000 5 2PZ -0.00000 0.00000 -0.40018 0.00000 -0.00000 6 3S 0.00000 -0.00000 -0.43635 0.00000 -0.00000 7 3PX 0.00000 -0.38385 0.00000 0.00000 0.71612 8 3PY -0.38385 -0.00000 -0.00000 0.71612 -0.00000 9 3PZ 0.00000 -0.00000 0.79355 -0.00000 0.00000 10 4S -0.00000 0.00000 -0.97862 0.00000 -0.00000 11 4PX 0.00000 -0.32461 0.00000 0.00000 0.38717 12 4PY -0.32461 -0.00000 -0.00000 0.38717 -0.00000 13 4PZ -0.00000 0.00000 -0.34908 0.00000 -0.00000 14 5S -0.00000 0.00000 0.65576 0.00000 -0.00000 15 5PX -0.00000 0.06980 -0.00000 -0.00000 -0.04342 16 5PY 0.06980 0.00000 -0.00000 -0.04342 0.00000 17 5PZ -0.00000 0.00000 0.24384 0.00000 -0.00000 18 6D 0 -0.00000 -0.00000 0.47737 -0.00000 0.00000 19 6D+1 -0.00000 0.05229 -0.00000 0.00000 0.04905 20 6D-1 0.05229 0.00000 0.00000 0.04905 -0.00000 21 6D+2 -0.01466 -0.00000 0.00000 -0.04768 0.00000 22 6D-2 0.00000 -0.01466 -0.00000 -0.00000 -0.04768 23 7D 0 0.00000 0.00000 0.14730 -0.00000 -0.00000 24 7D+1 -0.00000 0.08413 -0.00000 0.00000 0.38301 25 7D-1 0.08413 0.00000 0.00000 0.38301 -0.00000 26 7D+2 0.47999 0.00000 0.00000 -0.27226 0.00000 27 7D-2 -0.00000 0.47999 -0.00000 -0.00000 -0.27226 28 2 N 1S 0.00000 -0.00000 -0.01435 0.00000 -0.00000 29 2S 0.00000 -0.00000 -0.02638 0.00000 -0.00000 30 2PX 0.00000 -0.00174 0.00000 -0.00000 -0.01304 31 2PY -0.00174 -0.00000 0.00000 -0.01304 0.00000 32 2PZ 0.00000 0.00000 -1.25694 0.00000 -0.00000 33 3S 0.00000 0.00000 0.10231 -0.00000 0.00000 34 3PX 0.00000 -0.00329 -0.00000 0.00000 0.07404 35 3PY -0.00329 -0.00000 0.00000 0.07404 -0.00000 36 3PZ -0.00000 -0.00000 2.82642 -0.00000 0.00000 37 4S -0.00000 -0.00000 3.23633 0.00000 -0.00000 38 4PX -0.00000 0.13214 -0.00000 0.00000 0.19091 39 4PY 0.13214 0.00000 0.00000 0.19091 -0.00000 40 4PZ -0.00000 0.00000 -0.09917 0.00000 -0.00000 41 5S 0.00000 -0.00000 0.72700 -0.00000 0.00000 42 5PX -0.00000 0.03272 -0.00000 -0.00000 -0.05041 43 5PY 0.03272 0.00000 0.00000 -0.05041 0.00000 44 5PZ -0.00000 0.00000 0.72054 0.00000 -0.00000 45 6D 0 0.00000 0.00000 -0.34850 0.00000 -0.00000 46 6D+1 0.00000 -0.07112 0.00000 -0.00000 -1.21298 47 6D-1 -0.07112 -0.00000 -0.00000 -1.21298 0.00000 48 6D+2 1.13874 0.00000 0.00000 -0.06854 0.00000 49 6D-2 -0.00000 1.13874 0.00000 -0.00000 -0.06854 50 7D 0 -0.00000 -0.00000 0.92183 0.00000 0.00000 51 7D+1 -0.00000 0.01031 -0.00000 0.00000 1.45502 52 7D-1 0.01031 0.00000 0.00000 1.45502 -0.00000 53 7D+2 -0.68357 -0.00000 -0.00000 0.07784 -0.00000 54 7D-2 0.00000 -0.68357 0.00000 0.00000 0.07784 55 3 C 1S -0.00000 -0.00000 0.04055 -0.00000 0.00000 56 2S -0.00000 0.00000 0.09623 -0.00000 0.00000 57 2PX -0.00000 0.00101 0.00000 0.00000 0.08276 58 2PY 0.00101 0.00000 -0.00000 0.08276 -0.00000 59 2PZ 0.00000 -0.00000 -0.01631 -0.00000 0.00000 60 3S 0.00000 -0.00000 -1.29534 0.00000 -0.00000 61 3PX 0.00000 -0.00366 0.00000 -0.00000 -0.55950 62 3PY -0.00366 -0.00000 -0.00000 -0.55950 0.00000 63 3PZ -0.00000 0.00000 1.67557 0.00000 -0.00000 64 4S 0.00000 -0.00000 -2.15843 -0.00000 0.00000 65 4PX 0.00000 -0.06117 0.00000 -0.00000 -0.28327 66 4PY -0.06117 -0.00000 -0.00000 -0.28327 0.00000 67 4PZ -0.00000 0.00000 0.80471 0.00000 -0.00000 68 5S 0.00000 -0.00000 -0.95405 -0.00000 0.00000 69 5PX 0.00000 -0.01932 0.00000 0.00000 0.07830 70 5PY -0.01932 -0.00000 -0.00000 0.07830 -0.00000 71 5PZ -0.00000 0.00000 0.23385 -0.00000 -0.00000 72 6D 0 0.00000 -0.00000 -0.35784 0.00000 -0.00000 73 6D+1 0.00000 -0.03962 0.00000 -0.00000 -0.04152 74 6D-1 -0.03962 -0.00000 -0.00000 -0.04152 0.00000 75 6D+2 -0.05476 -0.00000 -0.00000 0.00207 -0.00000 76 6D-2 0.00000 -0.05476 -0.00000 0.00000 0.00207 77 7D 0 0.00000 0.00000 -0.56992 -0.00000 0.00000 78 7D+1 -0.00000 0.04986 -0.00000 0.00000 0.52460 79 7D-1 0.04986 0.00000 0.00000 0.52460 -0.00000 80 7D+2 0.17501 0.00000 0.00000 -0.02018 0.00000 81 7D-2 -0.00000 0.17501 0.00000 -0.00000 -0.02018 82 4 H 1S 0.07153 0.00000 0.06626 -0.09997 0.00000 83 2S 0.57741 0.00000 0.34101 -0.35681 0.00000 84 3S -0.12129 -0.00000 0.00089 -0.02867 0.00000 85 4PX 0.00000 -0.08815 -0.00000 0.00000 0.02447 86 4PY -0.13761 -0.00000 -0.20468 0.09952 -0.00000 87 4PZ 0.08787 0.00000 -0.03029 -0.21968 0.00000 88 5 H 1S -0.03576 0.06194 0.06626 0.04998 -0.08657 89 2S -0.28871 0.50006 0.34101 0.17840 -0.30901 90 3S 0.06064 -0.10504 0.00089 0.01434 -0.02483 91 4PX 0.02142 -0.12524 -0.17726 -0.03250 0.08076 92 4PY -0.10051 0.02142 0.10234 0.04323 -0.03250 93 4PZ -0.04394 0.07610 -0.03029 0.10984 -0.19025 94 6 H 1S -0.03576 -0.06194 0.06626 0.04998 0.08657 95 2S -0.28871 -0.50006 0.34101 0.17841 0.30901 96 3S 0.06064 0.10504 0.00089 0.01434 0.02483 97 4PX -0.02142 -0.12524 0.17726 0.03250 0.08076 98 4PY -0.10051 -0.02142 0.10234 0.04323 0.03250 99 4PZ -0.04394 -0.07610 -0.03029 0.10984 0.19025 96 97 98 99 V V V V Eigenvalues -- 5.69860 23.90348 24.29237 35.56287 1 1 C 1S 0.02587 -1.52339 -1.36204 0.00704 2 2S 0.04642 1.67666 1.52423 -0.01046 3 2PX -0.00000 -0.00000 -0.00000 -0.00000 4 2PY 0.00000 0.00000 0.00000 -0.00000 5 2PZ 0.08849 0.01091 0.01496 -0.03009 6 3S -0.50659 -0.56212 -0.76364 0.02796 7 3PX 0.00000 0.00000 -0.00000 0.00000 8 3PY -0.00000 -0.00000 -0.00000 0.00000 9 3PZ -1.15228 0.02247 -0.36892 0.13488 10 4S -1.80700 -0.15125 -0.22458 -0.04322 11 4PX 0.00000 -0.00000 0.00000 0.00000 12 4PY -0.00000 0.00000 0.00000 0.00000 13 4PZ -0.81535 -0.06116 -0.09167 0.03774 14 5S -0.94595 0.55887 0.15630 -0.04934 15 5PX 0.00000 -0.00000 0.00000 -0.00000 16 5PY -0.00000 0.00000 -0.00000 -0.00000 17 5PZ -0.23935 0.15129 0.06361 -0.00751 18 6D 0 -0.17806 0.01201 -0.06179 0.01848 19 6D+1 -0.00000 -0.00000 -0.00000 -0.00000 20 6D-1 0.00000 -0.00000 -0.00000 -0.00000 21 6D+2 -0.00000 -0.00000 -0.00000 0.00000 22 6D-2 -0.00000 -0.00000 0.00000 0.00000 23 7D 0 -0.44707 0.01530 -0.08792 0.07818 24 7D+1 0.00000 -0.00000 0.00000 -0.00000 25 7D-1 -0.00000 0.00000 0.00000 0.00000 26 7D+2 0.00000 -0.00000 -0.00000 -0.00000 27 7D-2 -0.00000 0.00000 -0.00000 -0.00000 28 2 N 1S 0.02996 0.04559 -0.06402 -2.14712 29 2S 0.05416 -0.02714 0.04063 2.28511 30 2PX 0.00000 -0.00000 0.00000 -0.00000 31 2PY -0.00000 0.00000 -0.00000 -0.00000 32 2PZ 0.35853 0.07366 -0.06095 0.03893 33 3S -0.84569 -0.10468 -0.20373 -0.44774 34 3PX 0.00000 -0.00000 0.00000 0.00000 35 3PY 0.00000 -0.00000 0.00000 0.00000 36 3PZ -0.97902 -0.30089 0.43480 -0.20250 37 4S 3.88034 -0.66264 3.23183 -0.34016 38 4PX -0.00000 0.00000 -0.00000 -0.00000 39 4PY 0.00000 -0.00000 -0.00000 -0.00000 40 4PZ -0.00503 -0.59379 0.77612 -0.15052 41 5S 0.50701 0.14494 -0.57323 -0.39567 42 5PX -0.00000 0.00000 -0.00000 0.00000 43 5PY 0.00000 -0.00000 0.00000 0.00000 44 5PZ -0.76526 0.32931 0.16964 -0.14783 45 6D 0 -1.22214 -0.05757 -0.03116 -0.02665 46 6D+1 -0.00000 -0.00000 -0.00000 -0.00000 47 6D-1 0.00000 0.00000 0.00000 -0.00000 48 6D+2 -0.00000 0.00000 -0.00000 -0.00000 49 6D-2 0.00000 0.00000 -0.00000 0.00000 50 7D 0 1.66613 -0.06185 0.92535 -0.18684 51 7D+1 0.00000 0.00000 0.00000 0.00000 52 7D-1 -0.00000 -0.00000 -0.00000 0.00000 53 7D+2 0.00000 -0.00000 0.00000 0.00000 54 7D-2 0.00000 -0.00000 0.00000 0.00000 55 3 C 1S -0.04569 1.35315 -1.52982 0.08633 56 2S -0.03571 -1.48644 1.71047 -0.12504 57 2PX 0.00000 0.00000 0.00000 -0.00000 58 2PY -0.00000 0.00000 -0.00000 -0.00000 59 2PZ 0.06782 0.05446 -0.04374 0.03056 60 3S -0.74939 0.56234 -1.33185 0.25000 61 3PX -0.00000 -0.00000 -0.00000 -0.00000 62 3PY 0.00000 -0.00000 0.00000 0.00000 63 3PZ -0.02715 -0.38850 0.97683 -0.35494 64 4S -0.86099 0.44805 -1.51832 0.48175 65 4PX 0.00000 -0.00000 0.00000 0.00000 66 4PY -0.00000 0.00000 -0.00000 0.00000 67 4PZ 0.73808 -0.31297 0.72832 -0.13295 68 5S 0.68064 -0.56101 0.20975 0.26702 69 5PX -0.00000 0.00000 0.00000 -0.00000 70 5PY -0.00000 0.00000 -0.00000 -0.00000 71 5PZ -0.24061 0.20408 -0.16755 -0.08709 72 6D 0 0.63094 0.07203 -0.13363 0.09755 73 6D+1 0.00000 -0.00000 0.00000 0.00000 74 6D-1 -0.00000 0.00000 -0.00000 0.00000 75 6D+2 0.00000 0.00000 -0.00000 -0.00000 76 6D-2 0.00000 0.00000 -0.00000 0.00000 77 7D 0 -0.15417 0.13512 -0.25714 0.11767 78 7D+1 -0.00000 0.00000 -0.00000 -0.00000 79 7D-1 0.00000 -0.00000 0.00000 -0.00000 80 7D+2 -0.00000 -0.00000 -0.00000 0.00000 81 7D-2 -0.00000 0.00000 -0.00000 -0.00000 82 4 H 1S -0.01550 -0.01522 -0.00911 0.00204 83 2S -0.05412 0.21488 0.15298 0.05476 84 3S 0.03599 -0.08644 0.00348 -0.00628 85 4PX 0.00000 0.00000 0.00000 0.00000 86 4PY 0.05443 -0.11517 -0.08324 -0.01726 87 4PZ 0.01260 0.03585 0.03808 0.00491 88 5 H 1S -0.01550 -0.01522 -0.00911 0.00204 89 2S -0.05412 0.21488 0.15298 0.05476 90 3S 0.03599 -0.08644 0.00348 -0.00628 91 4PX 0.04714 -0.09974 -0.07209 -0.01495 92 4PY -0.02721 0.05759 0.04162 0.00863 93 4PZ 0.01260 0.03585 0.03808 0.00491 94 6 H 1S -0.01550 -0.01522 -0.00911 0.00204 95 2S -0.05412 0.21488 0.15298 0.05476 96 3S 0.03599 -0.08644 0.00348 -0.00628 97 4PX -0.04714 0.09974 0.07209 0.01495 98 4PY -0.02721 0.05759 0.04162 0.00863 99 4PZ 0.01260 0.03585 0.03808 0.00491 Density Matrix: 1 2 3 4 5 1 1 C 1S 0.65768 2 2S 0.55787 0.48525 3 2PX -0.00000 -0.00000 0.09310 4 2PY -0.00000 -0.00000 0.00000 0.09310 5 2PZ 0.00614 0.00915 0.00000 0.00000 0.06506 6 3S -0.07329 -0.13092 0.00000 0.00000 -0.02252 7 3PX -0.00000 -0.00000 0.12801 0.00000 0.00000 8 3PY 0.00000 -0.00000 0.00000 0.12801 -0.00000 9 3PZ 0.00758 0.01065 -0.00000 0.00000 0.09000 10 4S -0.06150 -0.09075 -0.00000 0.00000 -0.03598 11 4PX -0.00000 -0.00000 0.08386 0.00000 -0.00000 12 4PY -0.00000 -0.00000 0.00000 0.08386 -0.00000 13 4PZ 0.00712 0.01144 -0.00000 0.00000 0.04851 14 5S -0.02348 -0.02605 -0.00000 -0.00000 -0.00411 15 5PX 0.00000 0.00000 0.00877 0.00000 -0.00000 16 5PY 0.00000 0.00000 0.00000 0.00877 -0.00000 17 5PZ -0.00579 -0.00604 -0.00000 -0.00000 0.00224 18 6D 0 0.00045 0.00043 0.00000 -0.00000 0.00703 19 6D+1 0.00000 0.00000 -0.00279 0.00000 -0.00000 20 6D-1 0.00000 0.00000 -0.00000 -0.00279 -0.00000 21 6D+2 -0.00000 0.00000 0.00000 -0.00523 -0.00000 22 6D-2 0.00000 -0.00000 -0.00523 -0.00000 -0.00000 23 7D 0 -0.00046 -0.00065 -0.00000 0.00000 0.00695 24 7D+1 0.00000 0.00000 -0.00275 -0.00000 0.00000 25 7D-1 0.00000 0.00000 -0.00000 -0.00275 -0.00000 26 7D+2 0.00000 0.00000 -0.00000 -0.00205 0.00000 27 7D-2 0.00000 0.00000 -0.00205 -0.00000 0.00000 28 2 N 1S 0.00371 0.00570 -0.00000 -0.00000 -0.01836 29 2S 0.00570 0.00870 -0.00000 -0.00000 -0.02963 30 2PX -0.00000 0.00000 0.00383 0.00000 -0.00000 31 2PY 0.00000 -0.00000 -0.00000 0.00383 -0.00000 32 2PZ 0.01450 0.02228 -0.00000 -0.00000 -0.06415 33 3S -0.01129 -0.01888 -0.00000 0.00000 0.08309 34 3PX 0.00000 0.00000 0.00673 0.00000 -0.00000 35 3PY -0.00000 -0.00000 -0.00000 0.00673 -0.00000 36 3PZ 0.01976 0.03109 0.00000 -0.00000 -0.09161 37 4S -0.03160 -0.03407 0.00000 -0.00000 0.09471 38 4PX 0.00000 0.00000 -0.00515 -0.00000 0.00000 39 4PY 0.00000 0.00000 -0.00000 -0.00515 -0.00000 40 4PZ 0.00399 0.00768 -0.00000 0.00000 -0.03802 41 5S 0.01449 0.01694 0.00000 0.00000 -0.01932 42 5PX 0.00000 0.00000 -0.01414 0.00000 0.00000 43 5PY -0.00000 -0.00000 -0.00000 -0.01414 0.00000 44 5PZ -0.01243 -0.01238 -0.00000 -0.00000 0.00650 45 6D 0 0.00009 -0.00037 -0.00000 0.00000 0.00070 46 6D+1 -0.00000 0.00000 -0.00234 -0.00000 -0.00000 47 6D-1 -0.00000 -0.00000 0.00000 -0.00234 0.00000 48 6D+2 0.00000 0.00000 -0.00000 -0.00006 -0.00000 49 6D-2 0.00000 0.00000 -0.00006 0.00000 -0.00000 50 7D 0 -0.01040 -0.01070 0.00000 -0.00000 0.00971 51 7D+1 -0.00000 0.00000 -0.01016 0.00000 -0.00000 52 7D-1 0.00000 0.00000 -0.00000 -0.01016 -0.00000 53 7D+2 -0.00000 -0.00000 0.00000 -0.00110 -0.00000 54 7D-2 -0.00000 -0.00000 -0.00110 0.00000 -0.00000 55 3 C 1S -0.00094 -0.00179 0.00000 0.00000 0.00513 56 2S -0.00186 -0.00282 0.00000 0.00000 0.00826 57 2PX 0.00000 0.00000 -0.01072 -0.00000 -0.00000 58 2PY 0.00000 -0.00000 0.00000 -0.01072 -0.00000 59 2PZ -0.00623 -0.00964 0.00000 0.00000 0.02715 60 3S 0.01161 0.01306 -0.00000 0.00000 -0.03060 61 3PX 0.00000 0.00000 -0.01374 -0.00000 -0.00000 62 3PY -0.00000 -0.00000 0.00000 -0.01374 -0.00000 63 3PZ -0.01338 -0.01722 -0.00000 -0.00000 0.03903 64 4S 0.00855 0.00553 0.00000 0.00000 -0.00321 65 4PX -0.00000 -0.00000 -0.01184 -0.00000 -0.00000 66 4PY 0.00000 0.00000 0.00000 -0.01184 -0.00000 67 4PZ -0.00749 -0.00954 -0.00000 -0.00000 0.02230 68 5S 0.00908 0.00820 0.00000 0.00000 0.01523 69 5PX -0.00000 -0.00000 0.00168 -0.00000 -0.00000 70 5PY 0.00000 0.00000 0.00000 0.00168 0.00000 71 5PZ -0.00213 -0.00214 -0.00000 -0.00000 -0.00491 72 6D 0 0.00132 0.00167 -0.00000 0.00000 -0.00349 73 6D+1 0.00000 0.00000 0.00019 -0.00000 0.00000 74 6D-1 -0.00000 -0.00000 0.00000 0.00019 0.00000 75 6D+2 0.00000 0.00000 -0.00000 -0.00000 -0.00000 76 6D-2 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 77 7D 0 0.00152 0.00174 -0.00000 0.00000 -0.00195 78 7D+1 -0.00000 0.00000 -0.00110 -0.00000 0.00000 79 7D-1 0.00000 0.00000 -0.00000 -0.00110 -0.00000 80 7D+2 0.00000 0.00000 -0.00000 0.00011 0.00000 81 7D-2 0.00000 0.00000 0.00011 0.00000 0.00000 82 4 H 1S -0.01931 -0.03018 -0.00000 0.07456 -0.02389 83 2S -0.02773 -0.04040 0.00000 0.10750 -0.03114 84 3S 0.00177 0.00119 0.00000 0.03883 -0.00273 85 4PX -0.00000 -0.00000 0.00526 -0.00000 0.00000 86 4PY 0.00572 0.00740 -0.00000 -0.00772 0.00390 87 4PZ -0.00164 -0.00202 0.00000 0.00490 0.00152 88 5 H 1S -0.01931 -0.03018 0.06457 -0.03728 -0.02389 89 2S -0.02773 -0.04040 0.09310 -0.05375 -0.03114 90 3S 0.00177 0.00119 0.03363 -0.01941 -0.00273 91 4PX 0.00495 0.00641 -0.00447 0.00562 0.00338 92 4PY -0.00286 -0.00370 0.00562 0.00202 -0.00195 93 4PZ -0.00164 -0.00202 0.00424 -0.00245 0.00152 94 6 H 1S -0.01931 -0.03018 -0.06457 -0.03728 -0.02389 95 2S -0.02773 -0.04040 -0.09310 -0.05375 -0.03114 96 3S 0.00177 0.00119 -0.03363 -0.01941 -0.00273 97 4PX -0.00495 -0.00641 -0.00447 -0.00562 -0.00338 98 4PY -0.00286 -0.00370 -0.00562 0.00202 -0.00195 99 4PZ -0.00164 -0.00202 -0.00424 -0.00245 0.00152 6 7 8 9 10 6 3S 0.40091 7 3PX 0.00000 0.17647 8 3PY 0.00000 0.00000 0.17647 9 3PZ -0.02406 -0.00000 0.00000 0.12471 10 4S 0.22773 -0.00000 0.00000 -0.04555 0.14433 11 4PX 0.00000 0.11514 0.00000 -0.00000 -0.00000 12 4PY 0.00000 0.00000 0.11514 -0.00000 0.00000 13 4PZ -0.03080 -0.00000 0.00000 0.06711 -0.03104 14 5S 0.03710 -0.00000 -0.00000 -0.00556 0.01817 15 5PX -0.00000 0.01188 0.00000 -0.00000 -0.00000 16 5PY -0.00000 0.00000 0.01188 -0.00000 -0.00000 17 5PZ 0.00693 -0.00000 -0.00000 0.00309 0.00170 18 6D 0 -0.00036 0.00000 -0.00000 0.00974 -0.00321 19 6D+1 -0.00000 -0.00352 -0.00000 0.00000 0.00000 20 6D-1 -0.00000 -0.00000 -0.00352 -0.00000 0.00000 21 6D+2 -0.00000 0.00000 -0.00714 -0.00000 -0.00000 22 6D-2 -0.00000 -0.00714 -0.00000 0.00000 0.00000 23 7D 0 0.00158 -0.00000 0.00000 0.00968 -0.00211 24 7D+1 -0.00000 -0.00280 -0.00000 0.00000 0.00000 25 7D-1 -0.00000 -0.00000 -0.00280 0.00000 0.00000 26 7D+2 -0.00000 -0.00000 -0.00292 0.00000 -0.00000 27 7D-2 -0.00000 -0.00292 -0.00000 0.00000 -0.00000 28 2 N 1S -0.01384 0.00000 0.00000 -0.02837 0.01064 29 2S -0.02096 0.00000 0.00000 -0.04332 0.01735 30 2PX -0.00000 0.01251 0.00000 0.00000 0.00000 31 2PY 0.00000 -0.00000 0.01251 0.00000 0.00000 32 2PZ -0.06076 -0.00000 0.00000 -0.09074 -0.02357 33 3S 0.04976 -0.00000 0.00000 0.11380 -0.05265 34 3PX -0.00000 0.02019 0.00000 0.00000 0.00000 35 3PY 0.00000 -0.00000 0.02019 0.00000 0.00000 36 3PZ -0.08687 0.00000 -0.00000 -0.12959 -0.03154 37 4S 0.04209 0.00000 -0.00000 0.12962 -0.04382 38 4PX -0.00000 0.00150 -0.00000 0.00000 0.00000 39 4PY -0.00000 -0.00000 0.00150 0.00000 0.00000 40 4PZ -0.02586 -0.00000 0.00000 -0.05376 -0.00433 41 5S -0.02858 0.00000 0.00000 -0.02780 -0.00993 42 5PX -0.00000 -0.01827 0.00000 0.00000 0.00000 43 5PY 0.00000 -0.00000 -0.01827 0.00000 0.00000 44 5PZ 0.01163 -0.00000 -0.00000 0.00878 0.00190 45 6D 0 0.00237 -0.00000 0.00000 0.00095 -0.00042 46 6D+1 -0.00000 -0.00297 -0.00000 0.00000 0.00000 47 6D-1 -0.00000 -0.00000 -0.00297 0.00000 0.00000 48 6D+2 -0.00000 -0.00000 -0.00008 -0.00000 -0.00000 49 6D-2 -0.00000 -0.00008 0.00000 -0.00000 0.00000 50 7D 0 0.01198 0.00000 -0.00000 0.01362 0.00323 51 7D+1 -0.00000 -0.01342 0.00000 0.00000 0.00000 52 7D-1 -0.00000 -0.00000 -0.01342 -0.00000 0.00000 53 7D+2 0.00000 0.00000 -0.00147 -0.00000 0.00000 54 7D-2 0.00000 -0.00147 0.00000 0.00000 0.00000 55 3 C 1S 0.00643 -0.00000 -0.00000 0.01087 0.00334 56 2S 0.00784 -0.00000 -0.00000 0.01409 0.00337 57 2PX -0.00000 -0.00996 -0.00000 0.00000 0.00000 58 2PY 0.00000 -0.00000 -0.00996 0.00000 0.00000 59 2PZ 0.02853 0.00000 0.00000 0.04003 0.02875 60 3S -0.01979 -0.00000 0.00000 -0.03971 -0.00375 61 3PX -0.00000 -0.01203 -0.00000 0.00000 0.00000 62 3PY 0.00000 -0.00000 -0.01203 0.00000 0.00000 63 3PZ 0.03879 0.00000 -0.00000 0.05714 0.03626 64 4S 0.01232 0.00000 0.00000 0.00076 0.03253 65 4PX -0.00000 -0.01224 -0.00000 0.00000 0.00000 66 4PY -0.00000 0.00000 -0.01224 0.00000 0.00000 67 4PZ 0.02077 -0.00000 0.00000 0.03255 0.01592 68 5S -0.00247 0.00000 0.00000 0.02254 0.00248 69 5PX 0.00000 0.00259 -0.00000 -0.00000 0.00000 70 5PY -0.00000 0.00000 0.00259 0.00000 -0.00000 71 5PZ 0.00204 -0.00000 -0.00000 -0.00685 0.00252 72 6D 0 -0.00365 -0.00000 0.00000 -0.00505 -0.00372 73 6D+1 0.00000 -0.00043 -0.00000 -0.00000 -0.00000 74 6D-1 -0.00000 0.00000 -0.00043 -0.00000 -0.00000 75 6D+2 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 76 6D-2 0.00000 -0.00000 -0.00000 -0.00000 0.00000 77 7D 0 -0.00303 -0.00000 0.00000 -0.00288 -0.00333 78 7D+1 0.00000 -0.00239 -0.00000 -0.00000 -0.00000 79 7D-1 -0.00000 -0.00000 -0.00239 -0.00000 -0.00000 80 7D+2 -0.00000 0.00000 0.00014 0.00000 -0.00000 81 7D-2 -0.00000 0.00014 0.00000 0.00000 -0.00000 82 4 H 1S 0.08082 -0.00000 0.10185 -0.03175 0.05304 83 2S 0.09923 0.00000 0.14628 -0.04150 0.06541 84 3S 0.00146 0.00000 0.05178 -0.00382 0.00127 85 4PX 0.00000 0.00725 -0.00000 -0.00000 -0.00000 86 4PY -0.01516 -0.00000 -0.01051 0.00515 -0.00977 87 4PZ 0.00377 0.00000 0.00663 0.00219 0.00164 88 5 H 1S 0.08082 0.08820 -0.05092 -0.03175 0.05304 89 2S 0.09923 0.12668 -0.07314 -0.04150 0.06541 90 3S 0.00146 0.04484 -0.02589 -0.00382 0.00127 91 4PX -0.01313 -0.00607 0.00769 0.00446 -0.00846 92 4PY 0.00758 0.00769 0.00281 -0.00258 0.00488 93 4PZ 0.00377 0.00574 -0.00331 0.00219 0.00164 94 6 H 1S 0.08082 -0.08820 -0.05092 -0.03175 0.05304 95 2S 0.09923 -0.12668 -0.07314 -0.04150 0.06541 96 3S 0.00146 -0.04484 -0.02589 -0.00382 0.00127 97 4PX 0.01313 -0.00607 -0.00769 -0.00446 0.00846 98 4PY 0.00758 -0.00769 0.00281 -0.00258 0.00488 99 4PZ 0.00377 -0.00574 -0.00331 0.00219 0.00164 11 12 13 14 15 11 4PX 0.07561 12 4PY 0.00000 0.07561 13 4PZ -0.00000 0.00000 0.03880 14 5S -0.00000 -0.00000 -0.00760 0.01262 15 5PX 0.00797 0.00000 -0.00000 -0.00000 0.00089 16 5PY 0.00000 0.00797 -0.00000 -0.00000 0.00000 17 5PZ -0.00000 -0.00000 0.00035 0.00320 -0.00000 18 6D 0 -0.00000 -0.00000 0.00491 0.00009 -0.00000 19 6D+1 -0.00262 -0.00000 0.00000 0.00000 -0.00038 20 6D-1 -0.00000 -0.00262 -0.00000 0.00000 -0.00000 21 6D+2 -0.00000 -0.00472 -0.00000 0.00000 -0.00000 22 6D-2 -0.00472 -0.00000 0.00000 0.00000 -0.00051 23 7D 0 -0.00000 0.00000 0.00477 0.00033 -0.00000 24 7D+1 -0.00282 -0.00000 0.00000 0.00000 -0.00063 25 7D-1 -0.00000 -0.00282 0.00000 -0.00000 -0.00000 26 7D+2 -0.00000 -0.00180 0.00000 0.00000 -0.00000 27 7D-2 -0.00180 -0.00000 0.00000 0.00000 -0.00015 28 2 N 1S 0.00000 0.00000 -0.00833 -0.00620 0.00000 29 2S 0.00000 0.00000 -0.01246 -0.00996 0.00000 30 2PX 0.00085 -0.00000 0.00000 0.00000 -0.00242 31 2PY -0.00000 0.00085 0.00000 -0.00000 -0.00000 32 2PZ 0.00000 0.00000 -0.05189 0.00094 0.00000 33 3S -0.00000 -0.00000 0.03156 0.02863 -0.00000 34 3PX 0.00213 -0.00000 0.00000 0.00000 -0.00356 35 3PY -0.00000 0.00213 0.00000 -0.00000 -0.00000 36 3PZ 0.00000 0.00000 -0.07304 0.00078 0.00000 37 4S 0.00000 -0.00000 0.04725 0.03347 0.00000 38 4PX -0.00772 -0.00000 0.00000 0.00000 -0.00378 39 4PY -0.00000 -0.00772 0.00000 -0.00000 -0.00000 40 4PZ -0.00000 0.00000 -0.02963 0.00377 -0.00000 41 5S 0.00000 0.00000 -0.01492 0.00630 0.00000 42 5PX -0.01316 -0.00000 0.00000 0.00000 -0.00178 43 5PY -0.00000 -0.01316 0.00000 -0.00000 -0.00000 44 5PZ -0.00000 -0.00000 0.00197 0.00934 -0.00000 45 6D 0 -0.00000 0.00000 -0.00033 0.00067 -0.00000 46 6D+1 -0.00219 -0.00000 0.00000 0.00000 -0.00031 47 6D-1 -0.00000 -0.00219 0.00000 0.00000 -0.00000 48 6D+2 -0.00000 -0.00005 0.00000 -0.00000 -0.00000 49 6D-2 -0.00005 0.00000 0.00000 0.00000 -0.00001 50 7D 0 0.00000 -0.00000 0.00664 0.00094 0.00000 51 7D+1 -0.00935 -0.00000 0.00000 0.00000 -0.00117 52 7D-1 -0.00000 -0.00935 -0.00000 0.00000 -0.00000 53 7D+2 0.00000 -0.00100 -0.00000 0.00000 -0.00000 54 7D-2 -0.00100 -0.00000 0.00000 0.00000 -0.00012 55 3 C 1S 0.00000 0.00000 0.00317 0.02139 0.00000 56 2S 0.00000 0.00000 0.00437 0.02695 0.00000 57 2PX -0.01138 -0.00000 0.00000 0.00000 -0.00285 58 2PY -0.00000 -0.01138 0.00000 -0.00000 -0.00000 59 2PZ -0.00000 -0.00000 0.03339 -0.02234 -0.00000 60 3S -0.00000 -0.00000 -0.01523 -0.05396 -0.00000 61 3PX -0.01484 -0.00000 0.00000 0.00000 -0.00393 62 3PY -0.00000 -0.01484 0.00000 -0.00000 -0.00000 63 3PZ -0.00000 -0.00000 0.04564 -0.02888 -0.00000 64 4S 0.00000 0.00000 0.02102 -0.07709 -0.00000 65 4PX -0.01212 -0.00000 0.00000 0.00000 -0.00267 66 4PY -0.00000 -0.01212 0.00000 0.00000 -0.00000 67 4PZ -0.00000 -0.00000 0.02426 -0.01688 -0.00000 68 5S 0.00000 0.00000 0.01935 -0.02434 0.00000 69 5PX 0.00142 -0.00000 -0.00000 0.00000 0.00005 70 5PY 0.00000 0.00142 0.00000 -0.00000 0.00000 71 5PZ -0.00000 0.00000 -0.00411 0.00197 -0.00000 72 6D 0 -0.00000 0.00000 -0.00410 0.00162 0.00000 73 6D+1 0.00042 0.00000 -0.00000 -0.00000 0.00028 74 6D-1 0.00000 0.00042 -0.00000 0.00000 0.00000 75 6D+2 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 76 6D-2 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 77 7D 0 -0.00000 0.00000 -0.00271 0.00172 -0.00000 78 7D+1 -0.00068 0.00000 -0.00000 -0.00000 0.00023 79 7D-1 0.00000 -0.00068 -0.00000 0.00000 -0.00000 80 7D+2 -0.00000 0.00010 0.00000 -0.00000 -0.00000 81 7D-2 0.00010 0.00000 -0.00000 -0.00000 0.00001 82 4 H 1S 0.00000 0.06741 -0.02042 0.00822 0.00000 83 2S 0.00000 0.09739 -0.02664 0.01050 0.00000 84 3S 0.00000 0.03555 -0.00238 0.00091 0.00000 85 4PX 0.00474 0.00000 -0.00000 -0.00000 0.00049 86 4PY -0.00000 -0.00699 0.00342 -0.00158 -0.00000 87 4PZ 0.00000 0.00445 0.00104 0.00022 0.00000 88 5 H 1S 0.05838 -0.03370 -0.02042 0.00822 0.00631 89 2S 0.08434 -0.04869 -0.02664 0.01050 0.00928 90 3S 0.03079 -0.01778 -0.00239 0.00091 0.00370 91 4PX -0.00406 0.00508 0.00296 -0.00137 -0.00045 92 4PY 0.00508 0.00180 -0.00171 0.00079 0.00054 93 4PZ 0.00386 -0.00223 0.00104 0.00022 0.00044 94 6 H 1S -0.05838 -0.03370 -0.02042 0.00822 -0.00631 95 2S -0.08434 -0.04869 -0.02664 0.01050 -0.00928 96 3S -0.03079 -0.01778 -0.00239 0.00091 -0.00370 97 4PX -0.00406 -0.00508 -0.00296 0.00137 -0.00045 98 4PY -0.00508 0.00180 -0.00171 0.00079 -0.00054 99 4PZ -0.00386 -0.00223 0.00104 0.00022 -0.00044 16 17 18 19 20 16 5PY 0.00089 17 5PZ -0.00000 0.00101 18 6D 0 -0.00000 0.00040 0.00081 19 6D+1 -0.00000 0.00000 -0.00000 0.00030 20 6D-1 -0.00038 0.00000 -0.00000 0.00000 0.00030 21 6D+2 -0.00051 0.00000 -0.00000 -0.00000 0.00019 22 6D-2 -0.00000 0.00000 -0.00000 0.00019 0.00000 23 7D 0 0.00000 0.00045 0.00081 0.00000 -0.00000 24 7D+1 -0.00000 0.00000 0.00000 0.00074 0.00000 25 7D-1 -0.00063 -0.00000 -0.00000 0.00000 0.00074 26 7D+2 -0.00015 0.00000 0.00000 0.00000 -0.00001 27 7D-2 -0.00000 0.00000 0.00000 -0.00001 0.00000 28 2 N 1S -0.00000 -0.00339 -0.00331 -0.00000 0.00000 29 2S -0.00000 -0.00521 -0.00501 -0.00000 0.00000 30 2PX -0.00000 0.00000 -0.00000 0.00481 0.00000 31 2PY -0.00242 -0.00000 0.00000 0.00000 0.00481 32 2PZ 0.00000 -0.00196 -0.00638 0.00000 0.00000 33 3S 0.00000 0.01413 0.01309 0.00000 -0.00000 34 3PX -0.00000 0.00000 -0.00000 0.00723 -0.00000 35 3PY -0.00356 -0.00000 0.00000 0.00000 0.00723 36 3PZ 0.00000 -0.00306 -0.00929 -0.00000 0.00000 37 4S -0.00000 0.01515 0.01314 -0.00000 0.00000 38 4PX -0.00000 0.00000 -0.00000 0.00598 0.00000 39 4PY -0.00378 -0.00000 0.00000 0.00000 0.00598 40 4PZ 0.00000 -0.00057 -0.00402 0.00000 0.00000 41 5S 0.00000 0.00089 -0.00214 -0.00000 0.00000 42 5PX -0.00000 0.00000 0.00000 0.00122 -0.00000 43 5PY -0.00178 0.00000 0.00000 0.00000 0.00122 44 5PZ -0.00000 0.00288 0.00100 0.00000 0.00000 45 6D 0 0.00000 0.00028 0.00020 0.00000 -0.00000 46 6D+1 -0.00000 0.00000 -0.00000 0.00024 0.00000 47 6D-1 -0.00031 0.00000 0.00000 -0.00000 0.00024 48 6D+2 -0.00001 0.00000 -0.00000 0.00000 0.00000 49 6D-2 -0.00000 0.00000 -0.00000 0.00000 0.00000 50 7D 0 -0.00000 0.00068 0.00112 -0.00000 0.00000 51 7D+1 -0.00000 0.00000 -0.00000 0.00068 0.00000 52 7D-1 -0.00117 0.00000 -0.00000 -0.00000 0.00068 53 7D+2 -0.00012 0.00000 -0.00000 -0.00000 0.00006 54 7D-2 -0.00000 0.00000 -0.00000 0.00006 0.00000 55 3 C 1S 0.00000 0.00603 0.00128 -0.00000 -0.00000 56 2S 0.00000 0.00759 0.00152 -0.00000 -0.00000 57 2PX -0.00000 0.00000 -0.00000 0.00357 0.00000 58 2PY -0.00285 -0.00000 0.00000 -0.00000 0.00357 59 2PZ -0.00000 -0.00592 0.00136 -0.00000 -0.00000 60 3S -0.00000 -0.01554 -0.00347 0.00000 0.00000 61 3PX -0.00000 0.00000 -0.00000 0.00507 0.00000 62 3PY -0.00393 -0.00000 0.00000 -0.00000 0.00507 63 3PZ -0.00000 -0.00743 0.00223 -0.00000 0.00000 64 4S -0.00000 -0.02199 -0.00250 -0.00000 -0.00000 65 4PX -0.00000 0.00000 -0.00000 0.00310 0.00000 66 4PY -0.00267 -0.00000 0.00000 -0.00000 0.00310 67 4PZ -0.00000 -0.00413 0.00155 0.00000 0.00000 68 5S -0.00000 -0.00620 0.00083 -0.00000 -0.00000 69 5PX -0.00000 0.00000 0.00000 0.00014 0.00000 70 5PY 0.00005 -0.00000 0.00000 -0.00000 0.00014 71 5PZ 0.00000 0.00029 -0.00048 0.00000 -0.00000 72 6D 0 0.00000 0.00043 -0.00018 0.00000 0.00000 73 6D+1 0.00000 -0.00000 0.00000 -0.00048 -0.00000 74 6D-1 0.00028 0.00000 -0.00000 0.00000 -0.00048 75 6D+2 -0.00000 0.00000 -0.00000 0.00000 0.00000 76 6D-2 -0.00000 0.00000 0.00000 0.00000 -0.00000 77 7D 0 0.00000 0.00050 -0.00005 0.00000 -0.00000 78 7D+1 0.00000 -0.00000 0.00000 -0.00056 -0.00000 79 7D-1 0.00023 0.00000 -0.00000 0.00000 -0.00056 80 7D+2 0.00001 -0.00000 0.00000 0.00000 -0.00001 81 7D-2 0.00000 -0.00000 0.00000 -0.00001 -0.00000 82 4 H 1S 0.00728 0.00063 -0.00220 0.00000 -0.00269 83 2S 0.01072 0.00082 -0.00286 -0.00000 -0.00426 84 3S 0.00428 0.00012 -0.00025 -0.00000 -0.00226 85 4PX 0.00000 -0.00000 0.00000 -0.00015 -0.00000 86 4PY -0.00077 -0.00016 0.00035 0.00000 0.00030 87 4PZ 0.00050 0.00011 0.00018 -0.00000 -0.00022 88 5 H 1S -0.00364 0.00063 -0.00220 -0.00233 0.00134 89 2S -0.00536 0.00082 -0.00286 -0.00369 0.00213 90 3S -0.00214 0.00012 -0.00025 -0.00195 0.00113 91 4PX 0.00054 -0.00014 0.00030 0.00019 -0.00019 92 4PY 0.00018 0.00008 -0.00017 -0.00019 -0.00004 93 4PZ -0.00025 0.00011 0.00018 -0.00019 0.00011 94 6 H 1S -0.00364 0.00063 -0.00220 0.00233 0.00134 95 2S -0.00536 0.00082 -0.00286 0.00369 0.00213 96 3S -0.00214 0.00012 -0.00025 0.00195 0.00113 97 4PX -0.00054 0.00014 -0.00030 0.00019 0.00019 98 4PY 0.00018 0.00008 -0.00017 0.00019 -0.00004 99 4PZ -0.00025 0.00011 0.00018 0.00019 0.00011 21 22 23 24 25 21 6D+2 0.00030 22 6D-2 -0.00000 0.00030 23 7D 0 -0.00000 0.00000 0.00083 24 7D+1 0.00000 0.00026 0.00000 0.00213 25 7D-1 0.00026 0.00000 0.00000 0.00000 0.00213 26 7D+2 0.00010 0.00000 0.00000 0.00000 -0.00017 27 7D-2 0.00000 0.00010 0.00000 -0.00017 0.00000 28 2 N 1S 0.00000 -0.00000 -0.00463 -0.00000 0.00000 29 2S 0.00000 -0.00000 -0.00618 -0.00000 0.00000 30 2PX -0.00000 0.00055 0.00000 0.01512 0.00000 31 2PY 0.00055 -0.00000 0.00000 0.00000 0.01512 32 2PZ 0.00000 0.00000 -0.00670 0.00000 0.00000 33 3S -0.00000 0.00000 0.01343 0.00000 -0.00000 34 3PX -0.00000 0.00078 0.00000 0.02279 0.00000 35 3PY 0.00078 -0.00000 0.00000 0.00000 0.02279 36 3PZ 0.00000 -0.00000 -0.00976 -0.00000 0.00000 37 4S 0.00000 -0.00000 0.01350 -0.00000 0.00000 38 4PX -0.00000 0.00120 0.00000 0.01819 0.00000 39 4PY 0.00120 0.00000 0.00000 0.00000 0.01819 40 4PZ 0.00000 0.00000 -0.00416 0.00000 0.00000 41 5S -0.00000 -0.00000 -0.00227 -0.00000 0.00000 42 5PX -0.00000 0.00092 0.00000 0.00287 0.00000 43 5PY 0.00092 0.00000 -0.00000 0.00000 0.00287 44 5PZ 0.00000 0.00000 0.00111 0.00000 0.00000 45 6D 0 -0.00000 0.00000 0.00021 0.00000 0.00000 46 6D+1 0.00000 0.00016 0.00000 0.00059 0.00000 47 6D-1 0.00016 -0.00000 -0.00000 0.00000 0.00059 48 6D+2 0.00000 0.00000 -0.00000 0.00000 0.00000 49 6D-2 -0.00000 0.00000 0.00000 0.00000 0.00000 50 7D 0 0.00000 -0.00000 0.00118 -0.00000 -0.00000 51 7D+1 -0.00000 0.00063 0.00000 0.00146 0.00000 52 7D-1 0.00063 0.00000 -0.00000 0.00000 0.00146 53 7D+2 0.00007 -0.00000 -0.00000 -0.00000 0.00011 54 7D-2 0.00000 0.00007 0.00000 0.00011 0.00000 55 3 C 1S -0.00000 0.00000 0.00185 0.00000 -0.00000 56 2S -0.00000 0.00000 0.00204 0.00000 -0.00000 57 2PX 0.00000 0.00111 0.00000 0.01037 0.00000 58 2PY 0.00111 -0.00000 0.00000 0.00000 0.01037 59 2PZ -0.00000 -0.00000 0.00143 -0.00000 0.00000 60 3S 0.00000 0.00000 -0.00379 -0.00000 0.00000 61 3PX 0.00000 0.00150 0.00000 0.01483 0.00000 62 3PY 0.00150 -0.00000 0.00000 0.00000 0.01483 63 3PZ 0.00000 -0.00000 0.00231 -0.00000 0.00000 64 4S -0.00000 -0.00000 -0.00274 -0.00000 -0.00000 65 4PX 0.00000 0.00109 0.00000 0.00886 0.00000 66 4PY 0.00109 -0.00000 0.00000 -0.00000 0.00886 67 4PZ 0.00000 0.00000 0.00159 0.00000 0.00000 68 5S -0.00000 -0.00000 0.00072 -0.00000 -0.00000 69 5PX 0.00000 -0.00007 0.00000 0.00053 0.00000 70 5PY -0.00007 -0.00000 0.00000 -0.00000 0.00053 71 5PZ -0.00000 0.00000 -0.00047 0.00000 -0.00000 72 6D 0 -0.00000 0.00000 -0.00019 0.00000 0.00000 73 6D+1 0.00000 -0.00008 -0.00000 -0.00147 -0.00000 74 6D-1 -0.00008 0.00000 -0.00000 -0.00000 -0.00147 75 6D+2 0.00000 0.00000 -0.00000 0.00000 0.00000 76 6D-2 0.00000 0.00000 0.00000 0.00000 -0.00000 77 7D 0 -0.00000 0.00000 -0.00005 0.00000 -0.00000 78 7D+1 0.00000 -0.00003 -0.00000 -0.00181 -0.00000 79 7D-1 -0.00003 0.00000 -0.00000 -0.00000 -0.00181 80 7D+2 -0.00001 0.00000 0.00000 0.00000 -0.00001 81 7D-2 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 82 4 H 1S -0.00426 0.00000 -0.00181 -0.00000 -0.00361 83 2S -0.00620 -0.00000 -0.00238 -0.00000 -0.00639 84 3S -0.00235 -0.00000 -0.00025 -0.00000 -0.00453 85 4PX 0.00000 -0.00029 -0.00000 -0.00012 -0.00000 86 4PY 0.00044 0.00000 0.00027 0.00000 0.00044 87 4PZ -0.00029 -0.00000 0.00020 -0.00000 -0.00038 88 5 H 1S 0.00213 -0.00369 -0.00181 -0.00313 0.00181 89 2S 0.00310 -0.00537 -0.00238 -0.00553 0.00319 90 3S 0.00117 -0.00204 -0.00025 -0.00392 0.00227 91 4PX -0.00032 0.00026 0.00024 0.00030 -0.00025 92 4PY -0.00011 -0.00032 -0.00014 -0.00025 0.00002 93 4PZ 0.00014 -0.00025 0.00020 -0.00033 0.00019 94 6 H 1S 0.00213 0.00369 -0.00181 0.00313 0.00181 95 2S 0.00310 0.00537 -0.00238 0.00553 0.00319 96 3S 0.00117 0.00204 -0.00025 0.00392 0.00227 97 4PX 0.00032 0.00026 -0.00024 0.00030 0.00025 98 4PY -0.00011 0.00032 -0.00014 0.00025 0.00002 99 4PZ 0.00014 0.00025 0.00020 0.00033 0.00019 26 27 28 29 30 26 7D+2 0.00007 27 7D-2 -0.00000 0.00007 28 2 N 1S -0.00000 -0.00000 0.64965 29 2S -0.00000 -0.00000 0.56443 0.50564 30 2PX 0.00000 -0.00180 0.00000 -0.00000 0.11362 31 2PY -0.00180 0.00000 -0.00000 -0.00000 0.00000 32 2PZ -0.00000 0.00000 -0.00542 -0.00762 0.00000 33 3S 0.00000 0.00000 -0.10785 -0.18366 0.00000 34 3PX 0.00000 -0.00273 -0.00000 -0.00000 0.17156 35 3PY -0.00273 0.00000 -0.00000 -0.00000 0.00000 36 3PZ -0.00000 0.00000 0.00161 0.00023 -0.00000 37 4S 0.00000 0.00000 -0.08854 -0.14201 -0.00000 38 4PX 0.00000 -0.00191 -0.00000 -0.00000 0.13414 39 4PY -0.00191 0.00000 -0.00000 -0.00000 0.00000 40 4PZ -0.00000 0.00000 0.00757 0.01111 0.00000 41 5S -0.00000 -0.00000 0.01843 0.02154 -0.00000 42 5PX 0.00000 0.00004 0.00000 0.00000 0.01768 43 5PY 0.00004 0.00000 0.00000 0.00000 0.00000 44 5PZ 0.00000 0.00000 -0.00297 -0.00617 0.00000 45 6D 0 0.00000 0.00000 -0.00257 -0.00457 0.00000 46 6D+1 0.00000 -0.00001 -0.00000 -0.00000 0.00376 47 6D-1 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 48 6D+2 0.00000 -0.00000 0.00000 0.00000 0.00000 49 6D-2 -0.00000 0.00000 -0.00000 0.00000 -0.00000 50 7D 0 0.00000 -0.00000 -0.00056 -0.00324 -0.00000 51 7D+1 0.00000 0.00009 0.00000 0.00000 0.00825 52 7D-1 0.00009 0.00000 0.00000 0.00000 -0.00000 53 7D+2 0.00002 0.00000 -0.00000 -0.00000 -0.00000 54 7D-2 -0.00000 0.00002 0.00000 0.00000 0.00054 55 3 C 1S 0.00000 0.00000 0.00584 0.00938 -0.00000 56 2S 0.00000 0.00000 0.00923 0.01387 -0.00000 57 2PX 0.00000 -0.00089 -0.00000 -0.00000 0.07449 58 2PY -0.00089 0.00000 -0.00000 -0.00000 -0.00000 59 2PZ 0.00000 -0.00000 0.02980 0.04776 -0.00000 60 3S -0.00000 -0.00000 -0.02245 -0.03088 0.00000 61 3PX 0.00000 -0.00132 0.00000 0.00000 0.10687 62 3PY -0.00132 0.00000 -0.00000 -0.00000 -0.00000 63 3PZ 0.00000 -0.00000 0.04180 0.06240 -0.00000 64 4S 0.00000 -0.00000 0.01665 0.03343 -0.00000 65 4PX 0.00000 -0.00070 0.00000 0.00000 0.06290 66 4PY -0.00070 0.00000 0.00000 0.00000 -0.00000 67 4PZ -0.00000 -0.00000 0.01358 0.02060 0.00000 68 5S -0.00000 -0.00000 0.00176 0.00726 -0.00000 69 5PX 0.00000 -0.00010 -0.00000 -0.00000 0.00438 70 5PY -0.00010 0.00000 -0.00000 -0.00000 -0.00000 71 5PZ 0.00000 0.00000 0.00302 0.00329 0.00000 72 6D 0 -0.00000 0.00000 -0.00571 -0.00806 0.00000 73 6D+1 -0.00000 0.00016 0.00000 0.00000 -0.01088 74 6D-1 0.00016 -0.00000 0.00000 0.00000 0.00000 75 6D+2 -0.00000 -0.00000 0.00000 0.00000 0.00000 76 6D-2 0.00000 -0.00000 -0.00000 -0.00000 0.00001 77 7D 0 0.00000 0.00000 -0.00572 -0.00746 0.00000 78 7D+1 -0.00000 0.00023 -0.00000 -0.00000 -0.01378 79 7D-1 0.00023 -0.00000 0.00000 0.00000 0.00000 80 7D+2 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 81 7D-2 0.00000 -0.00000 -0.00000 -0.00000 -0.00006 82 4 H 1S -0.00148 -0.00000 0.00315 0.00520 0.00000 83 2S -0.00200 -0.00000 0.00256 0.00499 -0.00000 84 3S -0.00047 -0.00000 -0.00007 -0.00001 -0.00000 85 4PX -0.00000 -0.00012 -0.00000 -0.00000 0.00045 86 4PY 0.00015 0.00000 -0.00006 -0.00034 0.00000 87 4PZ -0.00008 -0.00000 -0.00057 -0.00084 -0.00000 88 5 H 1S 0.00074 -0.00128 0.00315 0.00520 -0.00644 89 2S 0.00100 -0.00173 0.00256 0.00499 -0.01690 90 3S 0.00024 -0.00041 -0.00007 -0.00001 -0.02046 91 4PX -0.00011 0.00008 -0.00005 -0.00030 0.00108 92 4PY -0.00005 -0.00011 0.00003 0.00017 -0.00036 93 4PZ 0.00004 -0.00007 -0.00057 -0.00084 -0.00132 94 6 H 1S 0.00074 0.00128 0.00315 0.00520 0.00644 95 2S 0.00100 0.00173 0.00256 0.00499 0.01690 96 3S 0.00024 0.00041 -0.00007 -0.00001 0.02046 97 4PX 0.00011 0.00008 0.00005 0.00030 0.00108 98 4PY -0.00005 0.00011 0.00003 0.00017 0.00036 99 4PZ 0.00004 0.00007 -0.00057 -0.00084 0.00132 31 32 33 34 35 31 2PY 0.11362 32 2PZ 0.00000 0.11502 33 3S 0.00000 0.02007 0.54857 34 3PX -0.00000 0.00000 0.00000 0.25906 35 3PY 0.17156 -0.00000 0.00000 -0.00000 0.25906 36 3PZ 0.00000 0.15856 0.00946 -0.00000 -0.00000 37 4S 0.00000 -0.04277 0.39985 -0.00000 0.00000 38 4PX 0.00000 0.00000 0.00000 0.20244 0.00000 39 4PY 0.13414 0.00000 0.00000 0.00000 0.20244 40 4PZ 0.00000 0.05264 -0.02654 0.00000 0.00000 41 5S 0.00000 0.02249 -0.03360 -0.00000 0.00000 42 5PX -0.00000 -0.00000 0.00000 0.02654 -0.00000 43 5PY 0.01768 -0.00000 -0.00000 0.00000 0.02654 44 5PZ 0.00000 -0.00933 0.02251 0.00000 0.00000 45 6D 0 0.00000 0.00246 0.01422 0.00000 0.00000 46 6D+1 0.00000 0.00000 0.00000 0.00565 0.00000 47 6D-1 0.00376 -0.00000 0.00000 -0.00000 0.00565 48 6D+2 -0.00000 0.00000 -0.00000 0.00000 -0.00000 49 6D-2 0.00000 -0.00000 -0.00000 -0.00000 0.00000 50 7D 0 -0.00000 -0.01286 0.01591 -0.00000 -0.00000 51 7D+1 0.00000 0.00000 0.00000 0.01235 0.00000 52 7D-1 0.00825 0.00000 -0.00000 -0.00000 0.01235 53 7D+2 0.00054 -0.00000 0.00000 -0.00000 0.00080 54 7D-2 0.00000 -0.00000 0.00000 0.00080 0.00000 55 3 C 1S 0.00000 -0.01947 -0.02117 0.00000 -0.00000 56 2S -0.00000 -0.03044 -0.03041 0.00000 -0.00000 57 2PX 0.00000 0.00000 0.00000 0.11234 0.00000 58 2PY 0.07449 -0.00000 0.00000 -0.00000 0.11234 59 2PZ -0.00000 -0.07945 -0.13748 -0.00000 -0.00000 60 3S 0.00000 0.09200 0.06353 0.00000 0.00000 61 3PX 0.00000 0.00000 0.00000 0.16119 0.00000 62 3PY 0.10687 -0.00000 0.00000 -0.00000 0.16119 63 3PZ 0.00000 -0.10543 -0.16559 -0.00000 0.00000 64 4S -0.00000 -0.00413 -0.12555 -0.00000 -0.00000 65 4PX 0.00000 0.00000 0.00000 0.09483 0.00000 66 4PY 0.06290 -0.00000 0.00000 -0.00000 0.09483 67 4PZ 0.00000 -0.04834 -0.05711 0.00000 0.00000 68 5S -0.00000 -0.02336 -0.03748 -0.00000 -0.00000 69 5PX 0.00000 -0.00000 0.00000 0.00664 0.00000 70 5PY 0.00438 0.00000 0.00000 -0.00000 0.00664 71 5PZ -0.00000 0.00476 -0.00413 0.00000 -0.00000 72 6D 0 0.00000 0.01131 0.01951 0.00000 0.00000 73 6D+1 -0.00000 -0.00000 -0.00000 -0.01642 -0.00000 74 6D-1 -0.01088 0.00000 -0.00000 0.00000 -0.01642 75 6D+2 0.00001 0.00000 -0.00000 0.00000 0.00001 76 6D-2 -0.00000 -0.00000 0.00000 0.00001 -0.00000 77 7D 0 -0.00000 0.00777 0.01590 0.00000 -0.00000 78 7D+1 -0.00000 0.00000 0.00000 -0.02081 -0.00000 79 7D-1 -0.01378 0.00000 -0.00000 0.00000 -0.02081 80 7D+2 -0.00006 -0.00000 -0.00000 0.00000 -0.00009 81 7D-2 -0.00000 0.00000 0.00000 -0.00009 -0.00000 82 4 H 1S -0.00744 0.00825 -0.01582 0.00000 -0.01048 83 2S -0.01952 0.01316 -0.01770 -0.00000 -0.02838 84 3S -0.02363 0.00327 -0.00017 -0.00000 -0.03527 85 4PX -0.00000 -0.00000 -0.00000 0.00073 -0.00000 86 4PY 0.00129 -0.00101 0.00189 0.00000 0.00187 87 4PZ -0.00152 -0.00261 0.00203 -0.00000 -0.00224 88 5 H 1S 0.00372 0.00825 -0.01582 -0.00907 0.00524 89 2S 0.00976 0.01316 -0.01770 -0.02457 0.01419 90 3S 0.01181 0.00327 -0.00017 -0.03055 0.01764 91 4PX -0.00036 -0.00087 0.00164 0.00159 -0.00049 92 4PY 0.00066 0.00050 -0.00095 -0.00049 0.00102 93 4PZ 0.00076 -0.00261 0.00203 -0.00194 0.00112 94 6 H 1S 0.00372 0.00825 -0.01582 0.00907 0.00524 95 2S 0.00976 0.01316 -0.01770 0.02457 0.01419 96 3S 0.01181 0.00327 -0.00017 0.03055 0.01764 97 4PX 0.00036 0.00087 -0.00164 0.00159 0.00049 98 4PY 0.00066 0.00050 -0.00095 0.00049 0.00102 99 4PZ 0.00076 -0.00261 0.00203 0.00194 0.00112 36 37 38 39 40 36 3PZ 0.21939 37 4S -0.07084 0.35591 38 4PX -0.00000 -0.00000 0.15937 39 4PY 0.00000 0.00000 0.00000 0.15937 40 4PZ 0.07435 -0.03606 0.00000 0.00000 0.02997 41 5S 0.03302 -0.01765 -0.00000 0.00000 0.01838 42 5PX -0.00000 -0.00000 0.02240 -0.00000 0.00000 43 5PY -0.00000 0.00000 0.00000 0.02240 0.00000 44 5PZ -0.01313 0.03617 0.00000 0.00000 -0.00110 45 6D 0 0.00290 0.00868 0.00000 0.00000 0.00008 46 6D+1 -0.00000 -0.00000 0.00470 0.00000 0.00000 47 6D-1 -0.00000 0.00000 -0.00000 0.00470 0.00000 48 6D+2 0.00000 -0.00000 0.00000 0.00000 0.00000 49 6D-2 -0.00000 -0.00000 0.00000 0.00000 0.00000 50 7D 0 -0.01821 0.01838 -0.00000 -0.00000 -0.00694 51 7D+1 -0.00000 -0.00000 0.01082 0.00000 0.00000 52 7D-1 0.00000 0.00000 -0.00000 0.01082 0.00000 53 7D+2 -0.00000 0.00000 -0.00000 0.00075 0.00000 54 7D-2 -0.00000 -0.00000 0.00075 0.00000 0.00000 55 3 C 1S -0.03260 -0.01507 -0.00000 0.00000 -0.01249 56 2S -0.04545 0.00669 -0.00000 0.00000 -0.00946 57 2PX -0.00000 -0.00000 0.08932 0.00000 0.00000 58 2PY 0.00000 0.00000 -0.00000 0.08932 0.00000 59 2PZ -0.10668 -0.09417 -0.00000 -0.00000 -0.03821 60 3S 0.11965 -0.12483 0.00000 0.00000 -0.00038 61 3PX -0.00000 -0.00000 0.12797 0.00000 0.00000 62 3PY 0.00000 0.00000 -0.00000 0.12797 0.00000 63 3PZ -0.14195 -0.11169 -0.00000 0.00000 -0.05157 64 4S -0.00801 -0.24367 -0.00000 -0.00000 -0.04120 65 4PX -0.00000 -0.00000 0.07571 0.00000 0.00000 66 4PY 0.00000 0.00000 -0.00000 0.07571 0.00000 67 4PZ -0.06609 -0.04660 0.00000 0.00000 -0.02786 68 5S -0.03270 -0.05765 -0.00000 -0.00000 -0.02207 69 5PX -0.00000 0.00000 0.00502 0.00000 -0.00000 70 5PY 0.00000 0.00000 -0.00000 0.00502 0.00000 71 5PZ 0.00679 -0.00297 0.00000 -0.00000 0.00349 72 6D 0 0.01502 0.00990 0.00000 0.00000 0.00434 73 6D+1 0.00000 0.00000 -0.01290 -0.00000 -0.00000 74 6D-1 -0.00000 -0.00000 -0.00000 -0.01290 -0.00000 75 6D+2 0.00000 0.00000 0.00000 0.00001 0.00000 76 6D-2 -0.00000 0.00000 0.00001 -0.00000 0.00000 77 7D 0 0.01024 0.00975 0.00000 -0.00000 0.00311 78 7D+1 0.00000 0.00000 -0.01620 -0.00000 -0.00000 79 7D-1 0.00000 -0.00000 0.00000 -0.01620 -0.00000 80 7D+2 -0.00000 -0.00000 0.00000 -0.00008 -0.00000 81 7D-2 0.00000 0.00000 -0.00008 -0.00000 -0.00000 82 4 H 1S 0.01178 -0.02062 -0.00000 -0.01657 0.00679 83 2S 0.01859 -0.02540 -0.00000 -0.03430 0.00972 84 3S 0.00458 -0.00068 -0.00000 -0.03202 0.00203 85 4PX 0.00000 0.00000 -0.00001 -0.00000 -0.00000 86 4PY -0.00142 0.00278 0.00000 0.00233 -0.00092 87 4PZ -0.00370 0.00250 -0.00000 -0.00231 -0.00139 88 5 H 1S 0.01178 -0.02062 -0.01435 0.00828 0.00679 89 2S 0.01859 -0.02540 -0.02970 0.01715 0.00972 90 3S 0.00458 -0.00067 -0.02773 0.01601 0.00203 91 4PX -0.00123 0.00241 0.00174 -0.00102 -0.00080 92 4PY 0.00071 -0.00139 -0.00102 0.00057 0.00046 93 4PZ -0.00370 0.00250 -0.00200 0.00115 -0.00139 94 6 H 1S 0.01178 -0.02062 0.01435 0.00828 0.00679 95 2S 0.01859 -0.02540 0.02970 0.01715 0.00972 96 3S 0.00458 -0.00067 0.02773 0.01601 0.00203 97 4PX 0.00123 -0.00241 0.00174 0.00102 0.00080 98 4PY 0.00071 -0.00139 0.00102 0.00057 0.00046 99 4PZ -0.00370 0.00250 0.00200 0.00115 -0.00139 41 42 43 44 45 41 5S 0.01991 42 5PX -0.00000 0.00509 43 5PY -0.00000 0.00000 0.00509 44 5PZ 0.00589 0.00000 0.00000 0.00964 45 6D 0 -0.00086 0.00000 -0.00000 0.00016 0.00042 46 6D+1 -0.00000 0.00098 0.00000 0.00000 0.00000 47 6D-1 0.00000 -0.00000 0.00098 0.00000 0.00000 48 6D+2 -0.00000 0.00000 0.00001 0.00000 -0.00000 49 6D-2 0.00000 0.00001 0.00000 0.00000 -0.00000 50 7D 0 -0.00448 -0.00000 0.00000 0.00160 0.00021 51 7D+1 -0.00000 0.00294 0.00000 0.00000 0.00000 52 7D-1 0.00000 -0.00000 0.00294 0.00000 -0.00000 53 7D+2 -0.00000 -0.00000 0.00026 0.00000 0.00000 54 7D-2 -0.00000 0.00026 0.00000 0.00000 0.00000 55 3 C 1S 0.02836 -0.00000 -0.00000 0.02363 -0.00126 56 2S 0.03465 -0.00000 -0.00000 0.03064 -0.00200 57 2PX -0.00000 0.01369 0.00000 0.00000 0.00000 58 2PY 0.00000 -0.00000 0.01369 0.00000 0.00000 59 2PZ -0.02645 0.00000 0.00000 -0.01449 -0.00427 60 3S -0.06183 0.00000 0.00000 -0.06534 0.00546 61 3PX -0.00000 0.01937 0.00000 0.00000 0.00000 62 3PY 0.00000 -0.00000 0.01937 0.00000 0.00000 63 3PZ -0.03640 0.00000 0.00000 -0.01855 -0.00525 64 4S -0.08569 -0.00000 0.00000 -0.07868 -0.00048 65 4PX -0.00000 0.01200 0.00000 0.00000 0.00000 66 4PY 0.00000 -0.00000 0.01200 0.00000 0.00000 67 4PZ -0.02411 0.00000 0.00000 -0.01245 -0.00176 68 5S -0.02888 -0.00000 0.00000 -0.02127 -0.00066 69 5PX -0.00000 0.00044 0.00000 0.00000 0.00000 70 5PY 0.00000 -0.00000 0.00044 0.00000 0.00000 71 5PZ 0.00324 0.00000 -0.00000 0.00116 -0.00005 72 6D 0 0.00172 -0.00000 -0.00000 0.00045 0.00067 73 6D+1 0.00000 -0.00178 -0.00000 -0.00000 -0.00000 74 6D-1 -0.00000 0.00000 -0.00178 -0.00000 -0.00000 75 6D+2 0.00000 0.00000 0.00000 0.00000 -0.00000 76 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 77 7D 0 0.00175 0.00000 -0.00000 0.00097 0.00050 78 7D+1 0.00000 -0.00204 -0.00000 -0.00000 -0.00000 79 7D-1 -0.00000 0.00000 -0.00204 -0.00000 -0.00000 80 7D+2 -0.00000 0.00000 -0.00003 -0.00000 0.00000 81 7D-2 0.00000 -0.00003 -0.00000 -0.00000 0.00000 82 4 H 1S 0.00054 0.00000 -0.01301 0.00026 0.00023 83 2S 0.00114 -0.00000 -0.02018 0.00028 0.00038 84 3S 0.00145 -0.00000 -0.00996 0.00038 0.00005 85 4PX 0.00000 -0.00076 -0.00000 -0.00000 -0.00000 86 4PY 0.00015 0.00000 0.00143 -0.00014 -0.00006 87 4PZ -0.00091 -0.00000 -0.00102 0.00025 0.00002 88 5 H 1S 0.00054 -0.01127 0.00651 0.00026 0.00023 89 2S 0.00114 -0.01748 0.01009 0.00028 0.00038 90 3S 0.00145 -0.00862 0.00498 0.00038 0.00005 91 4PX 0.00013 0.00088 -0.00095 -0.00012 -0.00005 92 4PY -0.00007 -0.00095 -0.00021 0.00007 0.00003 93 4PZ -0.00091 -0.00088 0.00051 0.00025 0.00002 94 6 H 1S 0.00054 0.01127 0.00651 0.00026 0.00023 95 2S 0.00114 0.01748 0.01009 0.00028 0.00038 96 3S 0.00145 0.00862 0.00498 0.00038 0.00005 97 4PX -0.00013 0.00088 0.00095 0.00012 0.00005 98 4PY -0.00007 0.00095 -0.00021 0.00007 0.00003 99 4PZ -0.00091 0.00088 0.00051 0.00025 0.00002 46 47 48 49 50 46 6D+1 0.00019 47 6D-1 0.00000 0.00019 48 6D+2 0.00000 0.00000 0.00000 49 6D-2 0.00000 0.00000 -0.00000 0.00000 50 7D 0 -0.00000 0.00000 -0.00000 -0.00000 0.00234 51 7D+1 0.00055 0.00000 0.00000 0.00001 -0.00000 52 7D-1 0.00000 0.00055 0.00001 0.00000 0.00000 53 7D+2 -0.00000 0.00005 0.00000 0.00000 0.00000 54 7D-2 0.00005 0.00000 0.00000 0.00000 -0.00000 55 3 C 1S -0.00000 0.00000 -0.00000 -0.00000 -0.00904 56 2S -0.00000 0.00000 -0.00000 -0.00000 -0.00658 57 2PX 0.00282 0.00000 0.00000 0.00001 -0.00000 58 2PY 0.00000 0.00282 0.00001 0.00000 -0.00000 59 2PZ -0.00000 -0.00000 0.00000 0.00000 0.00533 60 3S 0.00000 0.00000 0.00000 -0.00000 -0.00687 61 3PX 0.00400 0.00000 0.00000 0.00001 -0.00000 62 3PY 0.00000 0.00400 0.00001 0.00000 -0.00000 63 3PZ -0.00000 0.00000 0.00000 0.00000 0.00786 64 4S -0.00000 -0.00000 0.00000 -0.00000 -0.00115 65 4PX 0.00245 0.00000 0.00000 0.00001 -0.00000 66 4PY -0.00000 0.00245 0.00001 0.00000 -0.00000 67 4PZ 0.00000 0.00000 0.00000 0.00000 0.00446 68 5S -0.00000 -0.00000 -0.00000 -0.00000 0.00228 69 5PX 0.00010 0.00000 0.00000 -0.00000 0.00000 70 5PY -0.00000 0.00010 -0.00000 0.00000 -0.00000 71 5PZ 0.00000 -0.00000 -0.00000 0.00000 -0.00078 72 6D 0 0.00000 -0.00000 -0.00000 -0.00000 -0.00074 73 6D+1 -0.00037 0.00000 -0.00000 -0.00000 0.00000 74 6D-1 -0.00000 -0.00037 -0.00000 -0.00000 0.00000 75 6D+2 0.00000 0.00000 0.00000 0.00000 -0.00000 76 6D-2 0.00000 -0.00000 0.00000 0.00000 0.00000 77 7D 0 0.00000 -0.00000 -0.00000 -0.00000 -0.00049 78 7D+1 -0.00044 -0.00000 -0.00000 0.00000 0.00000 79 7D-1 0.00000 -0.00044 0.00000 -0.00000 0.00000 80 7D+2 0.00000 -0.00000 -0.00000 -0.00000 0.00000 81 7D-2 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 82 4 H 1S -0.00000 -0.00223 -0.00005 -0.00000 -0.00068 83 2S -0.00000 -0.00351 -0.00007 -0.00000 -0.00108 84 3S -0.00000 -0.00183 -0.00002 -0.00000 -0.00040 85 4PX -0.00012 0.00000 -0.00000 -0.00000 0.00000 86 4PY 0.00000 0.00025 0.00000 0.00000 0.00001 87 4PZ -0.00000 -0.00018 -0.00000 -0.00000 0.00041 88 5 H 1S -0.00193 0.00111 0.00002 -0.00004 -0.00068 89 2S -0.00304 0.00176 0.00003 -0.00006 -0.00108 90 3S -0.00159 0.00092 0.00001 -0.00002 -0.00040 91 4PX 0.00016 -0.00016 -0.00000 0.00000 0.00001 92 4PY -0.00016 -0.00003 -0.00000 -0.00000 -0.00000 93 4PZ -0.00016 0.00009 0.00000 -0.00000 0.00041 94 6 H 1S 0.00193 0.00111 0.00002 0.00004 -0.00068 95 2S 0.00304 0.00176 0.00003 0.00006 -0.00108 96 3S 0.00159 0.00092 0.00001 0.00002 -0.00040 97 4PX 0.00016 0.00016 0.00000 0.00000 -0.00001 98 4PY 0.00016 -0.00003 -0.00000 0.00000 -0.00000 99 4PZ 0.00016 0.00009 0.00000 0.00000 0.00041 51 52 53 54 55 51 7D+1 0.00177 52 7D-1 0.00000 0.00177 53 7D+2 -0.00000 0.00016 0.00002 54 7D-2 0.00016 0.00000 -0.00000 0.00002 55 3 C 1S 0.00000 -0.00000 0.00000 -0.00000 0.66369 56 2S 0.00000 -0.00000 0.00000 -0.00000 0.56870 57 2PX 0.00689 -0.00000 -0.00000 0.00051 0.00000 58 2PY 0.00000 0.00689 0.00051 0.00000 0.00000 59 2PZ -0.00000 -0.00000 -0.00000 0.00000 -0.01179 60 3S 0.00000 0.00000 -0.00000 0.00000 -0.10109 61 3PX 0.00971 -0.00000 -0.00000 0.00072 -0.00000 62 3PY 0.00000 0.00971 0.00072 0.00000 -0.00000 63 3PZ -0.00000 0.00000 0.00000 0.00000 -0.02601 64 4S -0.00000 -0.00000 -0.00000 -0.00000 -0.12199 65 4PX 0.00613 0.00000 -0.00000 0.00047 0.00000 66 4PY -0.00000 0.00613 0.00047 0.00000 0.00000 67 4PZ 0.00000 0.00000 0.00000 0.00000 -0.02460 68 5S -0.00000 -0.00000 -0.00000 -0.00000 -0.05036 69 5PX 0.00015 0.00000 -0.00000 0.00000 -0.00000 70 5PY -0.00000 0.00015 0.00000 0.00000 0.00000 71 5PZ 0.00000 -0.00000 -0.00000 0.00000 0.00845 72 6D 0 0.00000 -0.00000 -0.00000 -0.00000 0.00076 73 6D+1 -0.00085 0.00000 0.00000 -0.00006 0.00000 74 6D-1 -0.00000 -0.00085 -0.00006 -0.00000 0.00000 75 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 76 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 77 7D 0 0.00000 -0.00000 -0.00000 0.00000 0.00311 78 7D+1 -0.00093 0.00000 0.00000 -0.00006 -0.00000 79 7D-1 0.00000 -0.00093 -0.00006 -0.00000 -0.00000 80 7D+2 0.00000 -0.00002 -0.00000 0.00000 -0.00000 81 7D-2 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 82 4 H 1S 0.00000 -0.00894 -0.00093 0.00000 -0.00089 83 2S -0.00000 -0.01356 -0.00139 -0.00000 -0.00111 84 3S -0.00000 -0.00617 -0.00059 -0.00000 0.00042 85 4PX -0.00056 -0.00000 0.00000 -0.00006 -0.00000 86 4PY 0.00000 0.00097 0.00010 -0.00000 -0.00003 87 4PZ -0.00000 -0.00067 -0.00007 -0.00000 0.00006 88 5 H 1S -0.00774 0.00447 0.00047 -0.00081 -0.00089 89 2S -0.01175 0.00678 0.00070 -0.00120 -0.00111 90 3S -0.00534 0.00308 0.00029 -0.00051 0.00042 91 4PX 0.00058 -0.00066 -0.00007 0.00006 -0.00002 92 4PY -0.00066 -0.00018 -0.00002 -0.00007 0.00001 93 4PZ -0.00058 0.00033 0.00003 -0.00006 0.00006 94 6 H 1S 0.00774 0.00447 0.00047 0.00081 -0.00089 95 2S 0.01175 0.00678 0.00070 0.00120 -0.00111 96 3S 0.00534 0.00308 0.00029 0.00051 0.00042 97 4PX 0.00058 0.00066 0.00007 0.00006 0.00002 98 4PY 0.00066 -0.00018 -0.00002 0.00007 0.00001 99 4PZ 0.00058 0.00033 0.00003 0.00006 0.00006 56 57 58 59 60 56 2S 0.50336 57 2PX -0.00000 0.05072 58 2PY -0.00000 0.00000 0.05072 59 2PZ -0.01905 -0.00000 -0.00000 0.11477 60 3S -0.18090 0.00000 0.00000 0.05047 0.56995 61 3PX -0.00000 0.07253 0.00000 -0.00000 0.00000 62 3PY -0.00000 0.00000 0.07253 0.00000 0.00000 63 3PZ -0.03411 0.00000 0.00000 0.14851 0.06790 64 4S -0.20124 -0.00000 -0.00000 0.18315 0.58381 65 4PX 0.00000 0.04322 0.00000 -0.00000 0.00000 66 4PY 0.00000 -0.00000 0.04322 -0.00000 -0.00000 67 4PZ -0.03311 0.00000 0.00000 0.07361 0.07107 68 5S -0.06750 -0.00000 -0.00000 0.06736 0.14824 69 5PX -0.00000 0.00266 0.00000 0.00000 0.00000 70 5PY 0.00000 -0.00000 0.00266 -0.00000 -0.00000 71 5PZ 0.00863 0.00000 -0.00000 -0.00543 -0.00887 72 6D 0 -0.00034 0.00000 0.00000 -0.01297 0.00615 73 6D+1 0.00000 -0.00721 0.00000 0.00000 -0.00000 74 6D-1 0.00000 -0.00000 -0.00721 0.00000 -0.00000 75 6D+2 0.00000 0.00000 0.00001 -0.00000 -0.00000 76 6D-2 0.00000 0.00001 -0.00000 -0.00000 -0.00000 77 7D 0 0.00262 0.00000 -0.00000 -0.01061 0.00006 78 7D+1 -0.00000 -0.00894 -0.00000 0.00000 0.00000 79 7D-1 -0.00000 0.00000 -0.00894 0.00000 0.00000 80 7D+2 -0.00000 0.00000 -0.00006 0.00000 0.00000 81 7D-2 -0.00000 -0.00006 -0.00000 -0.00000 0.00000 82 4 H 1S -0.00146 0.00000 -0.01553 -0.00306 0.00545 83 2S -0.00213 -0.00000 -0.02820 -0.00627 0.00873 84 3S 0.00086 -0.00000 -0.02113 -0.00348 -0.00270 85 4PX -0.00000 -0.00045 -0.00000 0.00000 -0.00000 86 4PY 0.00011 0.00000 0.00195 0.00039 -0.00095 87 4PZ 0.00015 -0.00000 -0.00170 0.00147 -0.00086 88 5 H 1S -0.00146 -0.01345 0.00776 -0.00306 0.00545 89 2S -0.00213 -0.02442 0.01410 -0.00627 0.00873 90 3S 0.00086 -0.01830 0.01057 -0.00348 -0.00270 91 4PX 0.00010 0.00135 -0.00104 0.00034 -0.00082 92 4PY -0.00006 -0.00104 0.00015 -0.00020 0.00047 93 4PZ 0.00015 -0.00147 0.00085 0.00147 -0.00086 94 6 H 1S -0.00146 0.01345 0.00776 -0.00306 0.00545 95 2S -0.00213 0.02442 0.01410 -0.00627 0.00873 96 3S 0.00086 0.01830 0.01057 -0.00348 -0.00270 97 4PX -0.00010 0.00135 0.00104 -0.00034 0.00082 98 4PY -0.00006 0.00104 0.00015 -0.00020 0.00047 99 4PZ 0.00015 0.00147 0.00085 0.00147 -0.00086 61 62 63 64 65 61 3PX 0.10376 62 3PY 0.00000 0.10376 63 3PZ 0.00000 0.00000 0.19281 64 4S -0.00000 -0.00000 0.23891 0.75624 65 4PX 0.06177 0.00000 -0.00000 -0.00000 0.03692 66 4PY -0.00000 0.06177 -0.00000 -0.00000 -0.00000 67 4PZ 0.00000 0.00000 0.09635 0.15197 0.00000 68 5S -0.00000 -0.00000 0.08854 0.21609 -0.00000 69 5PX 0.00384 0.00000 0.00000 0.00000 0.00220 70 5PY -0.00000 0.00384 -0.00000 -0.00000 -0.00000 71 5PZ 0.00000 -0.00000 -0.00743 -0.01425 0.00000 72 6D 0 0.00000 0.00000 -0.01672 -0.00991 0.00000 73 6D+1 -0.01034 0.00000 0.00000 0.00000 -0.00611 74 6D-1 -0.00000 -0.01034 -0.00000 0.00000 -0.00000 75 6D+2 0.00000 0.00001 -0.00000 -0.00000 0.00000 76 6D-2 0.00001 -0.00000 -0.00000 -0.00000 0.00001 77 7D 0 0.00000 -0.00000 -0.01370 -0.01277 0.00000 78 7D+1 -0.01284 -0.00000 0.00000 0.00000 -0.00753 79 7D-1 0.00000 -0.01284 -0.00000 0.00000 -0.00000 80 7D+2 0.00000 -0.00008 0.00000 0.00000 0.00000 81 7D-2 -0.00008 -0.00000 -0.00000 0.00000 -0.00005 82 4 H 1S 0.00000 -0.02095 -0.00476 0.00295 0.00000 83 2S -0.00000 -0.03853 -0.00913 0.00260 -0.00000 84 3S -0.00000 -0.02961 -0.00466 -0.00636 -0.00000 85 4PX -0.00055 -0.00000 -0.00000 0.00000 -0.00054 86 4PY 0.00000 0.00266 0.00061 -0.00061 0.00000 87 4PZ -0.00000 -0.00235 0.00203 0.00073 -0.00000 88 5 H 1S -0.01814 0.01048 -0.00476 0.00295 -0.01330 89 2S -0.03337 0.01927 -0.00913 0.00260 -0.02343 90 3S -0.02565 0.01481 -0.00466 -0.00636 -0.01648 91 4PX 0.00186 -0.00139 0.00053 -0.00052 0.00128 92 4PY -0.00139 0.00025 -0.00030 0.00030 -0.00105 93 4PZ -0.00204 0.00118 0.00203 0.00073 -0.00137 94 6 H 1S 0.01814 0.01048 -0.00476 0.00295 0.01330 95 2S 0.03337 0.01927 -0.00913 0.00260 0.02343 96 3S 0.02565 0.01481 -0.00466 -0.00636 0.01648 97 4PX 0.00186 0.00139 -0.00053 0.00052 0.00128 98 4PY 0.00139 0.00025 -0.00030 0.00030 0.00105 99 4PZ 0.00204 0.00118 0.00203 0.00073 0.00137 66 67 68 69 70 66 4PY 0.03692 67 4PZ 0.00000 0.05151 68 5S -0.00000 0.05292 0.06758 69 5PX 0.00000 0.00000 -0.00000 0.00019 70 5PY 0.00220 0.00000 -0.00000 -0.00000 0.00019 71 5PZ -0.00000 -0.00460 -0.00550 0.00000 -0.00000 72 6D 0 0.00000 -0.00743 -0.00502 -0.00000 0.00000 73 6D+1 0.00000 -0.00000 0.00000 -0.00041 0.00000 74 6D-1 -0.00611 -0.00000 0.00000 -0.00000 -0.00041 75 6D+2 0.00001 -0.00000 -0.00000 0.00000 0.00000 76 6D-2 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 77 7D 0 -0.00000 -0.00638 -0.00514 -0.00000 -0.00000 78 7D+1 0.00000 -0.00000 0.00000 -0.00054 0.00000 79 7D-1 -0.00753 -0.00000 0.00000 -0.00000 -0.00054 80 7D+2 -0.00005 0.00000 0.00000 0.00000 -0.00000 81 7D-2 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 82 4 H 1S -0.01536 -0.00296 -0.00518 -0.00000 0.00095 83 2S -0.02705 -0.00514 -0.00736 -0.00000 0.00103 84 3S -0.01903 -0.00258 -0.00260 -0.00000 -0.00026 85 4PX 0.00000 -0.00000 0.00000 0.00010 0.00000 86 4PY 0.00188 0.00036 0.00085 -0.00000 -0.00008 87 4PZ -0.00158 0.00109 0.00062 -0.00000 0.00002 88 5 H 1S 0.00768 -0.00296 -0.00518 0.00082 -0.00047 89 2S 0.01353 -0.00514 -0.00736 0.00089 -0.00052 90 3S 0.00952 -0.00258 -0.00260 -0.00022 0.00013 91 4PX -0.00105 0.00031 0.00074 -0.00003 0.00008 92 4PY 0.00007 -0.00018 -0.00043 0.00008 0.00006 93 4PZ 0.00079 0.00109 0.00062 0.00002 -0.00001 94 6 H 1S 0.00768 -0.00296 -0.00518 -0.00082 -0.00047 95 2S 0.01353 -0.00514 -0.00736 -0.00089 -0.00052 96 3S 0.00952 -0.00258 -0.00260 0.00022 0.00013 97 4PX 0.00105 -0.00031 -0.00074 -0.00003 -0.00008 98 4PY 0.00007 -0.00018 -0.00043 -0.00008 0.00006 99 4PZ 0.00079 0.00109 0.00062 -0.00002 -0.00001 71 72 73 74 75 71 5PZ 0.00072 72 6D 0 0.00045 0.00173 73 6D+1 -0.00000 -0.00000 0.00104 74 6D-1 0.00000 -0.00000 0.00000 0.00104 75 6D+2 0.00000 0.00000 -0.00000 -0.00000 0.00000 76 6D-2 0.00000 -0.00000 -0.00000 0.00000 0.00000 77 7D 0 0.00040 0.00132 -0.00000 0.00000 0.00000 78 7D+1 -0.00000 -0.00000 0.00132 0.00000 -0.00000 79 7D-1 0.00000 -0.00000 -0.00000 0.00132 -0.00000 80 7D+2 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 81 7D-2 -0.00000 0.00000 0.00001 0.00000 -0.00000 82 4 H 1S 0.00188 0.00039 -0.00000 0.00116 -0.00000 83 2S 0.00247 0.00082 0.00000 0.00252 -0.00001 84 3S 0.00032 0.00035 0.00000 0.00250 -0.00000 85 4PX -0.00000 -0.00000 -0.00001 0.00000 -0.00000 86 4PY -0.00031 -0.00005 -0.00000 -0.00017 0.00000 87 4PZ -0.00012 -0.00018 0.00000 0.00018 -0.00000 88 5 H 1S 0.00188 0.00039 0.00101 -0.00058 0.00000 89 2S 0.00247 0.00082 0.00218 -0.00126 0.00000 90 3S 0.00032 0.00035 0.00217 -0.00125 0.00000 91 4PX -0.00027 -0.00005 -0.00013 0.00007 -0.00000 92 4PY 0.00016 0.00003 0.00007 -0.00005 -0.00000 93 4PZ -0.00012 -0.00018 0.00015 -0.00009 0.00000 94 6 H 1S 0.00188 0.00039 -0.00101 -0.00058 0.00000 95 2S 0.00247 0.00082 -0.00218 -0.00126 0.00000 96 3S 0.00032 0.00035 -0.00217 -0.00125 0.00000 97 4PX 0.00027 0.00005 -0.00013 -0.00007 0.00000 98 4PY 0.00016 0.00003 -0.00007 -0.00005 -0.00000 99 4PZ -0.00012 -0.00018 -0.00015 -0.00009 0.00000 76 77 78 79 80 76 6D-2 0.00000 77 7D 0 0.00000 0.00106 78 7D+1 -0.00000 -0.00000 0.00168 79 7D-1 0.00000 0.00000 0.00000 0.00168 80 7D+2 0.00000 -0.00000 -0.00000 0.00001 0.00000 81 7D-2 -0.00000 -0.00000 0.00001 0.00000 -0.00000 82 4 H 1S 0.00000 0.00003 -0.00000 0.00039 0.00009 83 2S 0.00000 0.00028 0.00000 0.00163 0.00014 84 3S -0.00000 0.00028 0.00000 0.00259 0.00006 85 4PX -0.00000 -0.00000 -0.00009 -0.00000 0.00000 86 4PY -0.00000 0.00000 -0.00000 -0.00010 -0.00001 87 4PZ 0.00000 -0.00013 0.00000 0.00015 0.00001 88 5 H 1S -0.00000 0.00003 0.00034 -0.00019 -0.00005 89 2S -0.00001 0.00028 0.00141 -0.00081 -0.00007 90 3S -0.00000 0.00028 0.00225 -0.00130 -0.00003 91 4PX 0.00000 0.00000 -0.00010 0.00001 0.00001 92 4PY -0.00000 -0.00000 0.00001 -0.00009 0.00000 93 4PZ -0.00000 -0.00013 0.00013 -0.00008 -0.00000 94 6 H 1S 0.00000 0.00003 -0.00034 -0.00019 -0.00005 95 2S 0.00001 0.00028 -0.00141 -0.00081 -0.00007 96 3S 0.00000 0.00028 -0.00225 -0.00130 -0.00003 97 4PX 0.00000 -0.00000 -0.00010 -0.00001 -0.00001 98 4PY 0.00000 -0.00000 -0.00001 -0.00009 0.00000 99 4PZ 0.00000 -0.00013 -0.00013 -0.00008 -0.00000 81 82 83 84 85 81 7D-2 0.00000 82 4 H 1S 0.00000 0.08288 83 2S 0.00000 0.11613 0.16415 84 3S 0.00000 0.03452 0.05158 0.02199 85 4PX 0.00001 -0.00000 0.00000 0.00000 0.00030 86 4PY -0.00000 -0.01033 -0.01427 -0.00375 -0.00000 87 4PZ 0.00000 0.00432 0.00626 0.00235 0.00000 88 5 H 1S 0.00008 -0.00815 -0.01634 -0.01563 0.00363 89 2S 0.00012 -0.01634 -0.02962 -0.02365 0.00522 90 3S 0.00005 -0.01563 -0.02365 -0.01071 0.00186 91 4PX -0.00001 0.00109 0.00227 0.00233 -0.00025 92 4PY 0.00001 0.00356 0.00472 0.00080 0.00032 93 4PZ 0.00001 -0.00180 -0.00277 -0.00128 0.00024 94 6 H 1S -0.00008 -0.00815 -0.01634 -0.01563 -0.00363 95 2S -0.00012 -0.01634 -0.02962 -0.02365 -0.00522 96 3S -0.00005 -0.01563 -0.02365 -0.01071 -0.00186 97 4PX -0.00001 -0.00109 -0.00227 -0.00233 -0.00025 98 4PY -0.00001 0.00356 0.00472 0.00080 -0.00032 99 4PZ -0.00001 -0.00180 -0.00277 -0.00128 -0.00024 86 87 88 89 90 86 4PY 0.00139 87 4PZ -0.00049 0.00037 88 5 H 1S -0.00083 -0.00180 0.08288 89 2S -0.00039 -0.00277 0.11613 0.16415 90 3S 0.00161 -0.00128 0.03452 0.05158 0.02199 91 4PX 0.00016 0.00025 -0.00895 -0.01236 -0.00325 92 4PY -0.00053 0.00013 0.00516 0.00713 0.00187 93 4PZ 0.00015 -0.00006 0.00432 0.00626 0.00235 94 6 H 1S -0.00083 -0.00180 -0.00815 -0.01634 -0.01563 95 2S -0.00039 -0.00277 -0.01634 -0.02962 -0.02365 96 3S 0.00161 -0.00128 -0.01563 -0.02365 -0.01071 97 4PX -0.00016 -0.00025 0.00254 0.00295 -0.00047 98 4PY -0.00053 0.00013 -0.00273 -0.00432 -0.00241 99 4PZ 0.00015 -0.00006 -0.00180 -0.00277 -0.00128 91 92 93 94 95 91 4PX 0.00112 92 4PY -0.00047 0.00057 93 4PZ -0.00043 0.00025 0.00037 94 6 H 1S -0.00254 -0.00273 -0.00180 0.08288 95 2S -0.00295 -0.00432 -0.00277 0.11613 0.16415 96 3S 0.00047 -0.00241 -0.00128 0.03452 0.05158 97 4PX -0.00066 -0.00008 -0.00001 0.00895 0.01236 98 4PY 0.00008 -0.00011 -0.00028 0.00516 0.00713 99 4PZ 0.00001 -0.00028 -0.00006 0.00432 0.00626 96 97 98 99 96 3S 0.02199 97 4PX 0.00325 0.00112 98 4PY 0.00187 0.00047 0.00057 99 4PZ 0.00235 0.00043 0.00025 0.00037 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 0.65768 2 2S 0.49006 0.48525 3 2PX 0.00000 0.00000 0.09310 4 2PY 0.00000 0.00000 0.00000 0.09310 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.06506 6 3S -0.02413 -0.05483 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.08053 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.08053 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.05662 10 4S -0.00946 -0.01698 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 0.01847 -0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.01847 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.01068 14 5S -0.00154 -0.00204 0.00000 0.00000 0.00000 15 5PX 0.00000 0.00000 0.00050 -0.00000 0.00000 16 5PY 0.00000 0.00000 0.00000 0.00050 0.00000 17 5PZ 0.00000 0.00000 0.00000 0.00000 0.00013 18 6D 0 -0.00000 0.00000 0.00000 0.00000 0.00000 19 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 6D+2 -0.00000 -0.00000 0.00000 0.00000 0.00000 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 24 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 7D+2 0.00000 -0.00000 0.00000 0.00000 0.00000 27 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 2 N 1S 0.00000 -0.00000 0.00000 0.00000 -0.00002 29 2S 0.00000 -0.00000 0.00000 0.00000 -0.00001 30 2PX 0.00000 0.00000 0.00000 -0.00000 0.00000 31 2PY 0.00000 0.00000 -0.00000 0.00000 0.00000 32 2PZ -0.00001 -0.00000 0.00000 0.00000 0.00094 33 3S -0.00008 -0.00013 0.00000 0.00000 0.00458 34 3PX 0.00000 0.00000 0.00017 0.00000 0.00000 35 3PY 0.00000 0.00000 0.00000 0.00017 0.00000 36 3PZ -0.00048 -0.00081 0.00000 0.00000 0.01323 37 4S -0.00154 -0.00198 0.00000 0.00000 0.00960 38 4PX 0.00000 0.00000 -0.00043 0.00000 0.00000 39 4PY 0.00000 0.00000 -0.00000 -0.00043 0.00000 40 4PZ -0.00044 -0.00103 0.00000 0.00000 0.00502 41 5S 0.00079 0.00111 0.00000 0.00000 -0.00075 42 5PX 0.00000 0.00000 -0.00081 -0.00000 0.00000 43 5PY 0.00000 0.00000 -0.00000 -0.00081 0.00000 44 5PZ 0.00091 0.00109 0.00000 0.00000 0.00004 45 6D 0 0.00000 -0.00000 0.00000 0.00000 0.00003 46 6D+1 0.00000 0.00000 0.00002 0.00000 0.00000 47 6D-1 0.00000 0.00000 0.00000 0.00002 0.00000 48 6D+2 0.00000 0.00000 0.00000 0.00000 -0.00000 49 6D-2 0.00000 -0.00000 0.00000 0.00000 -0.00000 50 7D 0 -0.00106 -0.00135 0.00000 0.00000 0.00230 51 7D+1 0.00000 0.00000 0.00134 0.00000 0.00000 52 7D-1 0.00000 0.00000 0.00000 0.00134 0.00000 53 7D+2 -0.00000 0.00000 0.00000 0.00000 0.00000 54 7D-2 0.00000 0.00000 0.00000 0.00000 -0.00000 55 3 C 1S -0.00000 0.00000 0.00000 0.00000 0.00000 56 2S 0.00000 -0.00000 0.00000 0.00000 -0.00000 57 2PX 0.00000 0.00000 -0.00000 -0.00000 0.00000 58 2PY 0.00000 0.00000 -0.00000 -0.00000 0.00000 59 2PZ 0.00000 -0.00000 0.00000 0.00000 -0.00000 60 3S 0.00000 0.00000 0.00000 0.00000 -0.00001 61 3PX 0.00000 0.00000 -0.00000 -0.00000 0.00000 62 3PY 0.00000 0.00000 -0.00000 -0.00000 0.00000 63 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00006 64 4S 0.00005 0.00004 0.00000 0.00000 -0.00005 65 4PX 0.00000 0.00000 -0.00011 -0.00000 0.00000 66 4PY 0.00000 0.00000 -0.00000 -0.00011 0.00000 67 4PZ 0.00015 0.00022 0.00000 0.00000 -0.00109 68 5S 0.00021 0.00023 0.00000 0.00000 0.00032 69 5PX 0.00000 0.00000 0.00003 -0.00000 0.00000 70 5PY 0.00000 0.00000 -0.00000 0.00003 0.00000 71 5PZ 0.00010 0.00012 0.00000 0.00000 0.00011 72 6D 0 0.00000 -0.00000 0.00000 0.00000 -0.00000 73 6D+1 0.00000 0.00000 -0.00000 0.00000 0.00000 74 6D-1 0.00000 0.00000 0.00000 -0.00000 0.00000 75 6D+2 -0.00000 -0.00000 0.00000 0.00000 -0.00000 76 6D-2 0.00000 -0.00000 0.00000 0.00000 0.00000 77 7D 0 0.00001 0.00001 0.00000 0.00000 -0.00005 78 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 79 7D-1 0.00000 0.00000 -0.00000 0.00000 0.00000 80 7D+2 -0.00000 0.00000 0.00000 0.00000 0.00000 81 7D-2 0.00000 -0.00000 0.00000 0.00000 0.00000 82 4 H 1S -0.00023 -0.00032 0.00000 0.00747 0.00086 83 2S -0.00205 -0.00359 0.00000 0.01777 0.00185 84 3S 0.00014 0.00011 -0.00000 0.00244 0.00006 85 4PX 0.00000 0.00000 0.00049 0.00000 0.00000 86 4PY -0.00047 -0.00073 -0.00000 0.00201 0.00049 87 4PZ -0.00005 -0.00007 -0.00000 0.00062 0.00007 88 5 H 1S -0.00023 -0.00032 0.00560 0.00187 0.00086 89 2S -0.00205 -0.00359 0.01333 0.00444 0.00185 90 3S 0.00014 0.00011 0.00183 0.00061 0.00006 91 4PX -0.00035 -0.00055 0.00077 0.00086 0.00037 92 4PY -0.00012 -0.00018 0.00086 0.00001 0.00012 93 4PZ -0.00005 -0.00007 0.00047 0.00016 0.00007 94 6 H 1S -0.00023 -0.00032 0.00560 0.00187 0.00086 95 2S -0.00205 -0.00359 0.01333 0.00444 0.00185 96 3S 0.00014 0.00011 0.00183 0.00061 0.00006 97 4PX -0.00035 -0.00055 0.00077 0.00086 0.00037 98 4PY -0.00012 -0.00018 0.00086 0.00001 0.00012 99 4PZ -0.00005 -0.00007 0.00047 0.00016 0.00007 6 7 8 9 10 6 3S 0.40091 7 3PX 0.00000 0.17647 8 3PY 0.00000 0.00000 0.17647 9 3PZ 0.00000 0.00000 0.00000 0.12471 10 4S 0.17642 0.00000 0.00000 0.00000 0.14433 11 4PX 0.00000 0.07524 -0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.07524 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.04386 0.00000 14 5S 0.01521 0.00000 0.00000 0.00000 0.01407 15 5PX 0.00000 0.00269 0.00000 0.00000 0.00000 16 5PY 0.00000 -0.00000 0.00269 0.00000 0.00000 17 5PZ 0.00000 0.00000 0.00000 0.00070 0.00000 18 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 19 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 6D+2 -0.00000 0.00000 0.00000 0.00000 -0.00000 22 6D-2 -0.00000 0.00000 0.00000 0.00000 -0.00000 23 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 24 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 7D+2 0.00000 0.00000 0.00000 0.00000 -0.00000 27 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 2 N 1S -0.00017 0.00000 0.00000 -0.00115 0.00049 29 2S -0.00026 0.00000 0.00000 -0.00189 0.00088 30 2PX 0.00000 0.00034 0.00000 0.00000 0.00000 31 2PY 0.00000 -0.00000 0.00034 0.00000 0.00000 32 2PZ 0.00307 0.00000 0.00000 0.01163 0.00134 33 3S 0.00629 0.00000 0.00000 0.03149 -0.01468 34 3PX 0.00000 0.00251 -0.00000 0.00000 0.00000 35 3PY 0.00000 -0.00000 0.00251 0.00000 0.00000 36 3PZ 0.02021 0.00000 0.00000 0.04988 0.00686 37 4S 0.01312 0.00000 0.00000 0.04434 -0.02336 38 4PX 0.00000 0.00043 -0.00000 0.00000 0.00000 39 4PY 0.00000 0.00000 0.00043 0.00000 0.00000 40 4PZ 0.01372 0.00000 0.00000 0.01604 0.00234 41 5S -0.00978 0.00000 0.00000 -0.00415 -0.00637 42 5PX 0.00000 -0.00402 0.00000 0.00000 0.00000 43 5PY 0.00000 -0.00000 -0.00402 0.00000 0.00000 44 5PZ -0.00478 0.00000 0.00000 0.00036 -0.00115 45 6D 0 0.00015 0.00000 0.00000 0.00011 -0.00001 46 6D+1 0.00000 0.00017 0.00000 0.00000 0.00000 47 6D-1 0.00000 -0.00000 0.00017 0.00000 0.00000 48 6D+2 0.00000 0.00000 0.00000 0.00000 -0.00000 49 6D-2 -0.00000 0.00000 0.00000 -0.00000 0.00000 50 7D 0 0.00442 0.00000 0.00000 0.00375 0.00051 51 7D+1 0.00000 0.00459 0.00000 0.00000 0.00000 52 7D-1 0.00000 0.00000 0.00459 0.00000 0.00000 53 7D+2 0.00000 0.00000 0.00000 -0.00000 -0.00000 54 7D-2 -0.00000 0.00000 0.00000 0.00000 -0.00000 55 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00002 56 2S 0.00000 0.00000 0.00000 0.00000 0.00002 57 2PX 0.00000 -0.00000 -0.00000 0.00000 0.00000 58 2PY 0.00000 0.00000 -0.00000 0.00000 0.00000 59 2PZ -0.00001 0.00000 0.00000 -0.00006 -0.00049 60 3S -0.00006 0.00000 0.00000 -0.00042 -0.00020 61 3PX 0.00000 -0.00004 -0.00000 0.00000 0.00000 62 3PY 0.00000 0.00000 -0.00004 0.00000 0.00000 63 3PZ -0.00041 0.00000 0.00000 -0.00186 -0.00305 64 4S 0.00066 0.00000 0.00000 0.00006 0.00571 65 4PX 0.00000 -0.00055 0.00000 0.00000 0.00000 66 4PY 0.00000 0.00000 -0.00055 0.00000 0.00000 67 4PZ -0.00318 0.00000 0.00000 -0.00637 -0.00521 68 5S -0.00039 0.00000 0.00000 0.00200 0.00086 69 5PX 0.00000 0.00022 0.00000 0.00000 0.00000 70 5PY 0.00000 0.00000 0.00022 0.00000 0.00000 71 5PZ -0.00060 0.00000 0.00000 0.00055 -0.00137 72 6D 0 -0.00000 0.00000 0.00000 -0.00002 -0.00006 73 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 74 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 75 6D+2 -0.00000 0.00000 0.00000 -0.00000 -0.00000 76 6D-2 0.00000 0.00000 0.00000 -0.00000 0.00000 77 7D 0 -0.00020 0.00000 0.00000 -0.00039 -0.00048 78 7D+1 0.00000 0.00008 -0.00000 0.00000 0.00000 79 7D-1 0.00000 0.00000 0.00008 0.00000 0.00000 80 7D+2 -0.00000 0.00000 0.00000 0.00000 -0.00000 81 7D-2 -0.00000 0.00000 0.00000 -0.00000 -0.00000 82 4 H 1S 0.01512 -0.00000 0.03700 0.00413 0.01413 83 2S 0.04220 0.00000 0.06754 0.00687 0.03791 84 3S 0.00068 0.00000 0.01132 0.00030 0.00096 85 4PX 0.00000 0.00196 -0.00000 0.00000 -0.00000 86 4PY 0.00553 0.00000 0.00344 0.00110 0.00202 87 4PZ 0.00049 0.00000 0.00142 0.00042 0.00012 88 5 H 1S 0.01512 0.02775 0.00925 0.00413 0.01413 89 2S 0.04220 0.05066 0.01689 0.00687 0.03791 90 3S 0.00068 0.00849 0.00283 0.00030 0.00096 91 4PX 0.00415 0.00108 0.00199 0.00083 0.00151 92 4PY 0.00138 0.00199 0.00034 0.00028 0.00050 93 4PZ 0.00049 0.00107 0.00036 0.00042 0.00012 94 6 H 1S 0.01512 0.02775 0.00925 0.00413 0.01413 95 2S 0.04220 0.05066 0.01689 0.00687 0.03791 96 3S 0.00068 0.00849 0.00283 0.00030 0.00096 97 4PX 0.00415 0.00108 0.00199 0.00083 0.00151 98 4PY 0.00138 0.00199 0.00034 0.00028 0.00050 99 4PZ 0.00049 0.00107 0.00036 0.00042 0.00012 11 12 13 14 15 11 4PX 0.07561 12 4PY 0.00000 0.07561 13 4PZ 0.00000 0.00000 0.03880 14 5S 0.00000 0.00000 0.00000 0.01262 15 5PX 0.00520 0.00000 0.00000 0.00000 0.00089 16 5PY -0.00000 0.00520 0.00000 0.00000 0.00000 17 5PZ 0.00000 0.00000 0.00023 0.00000 0.00000 18 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 19 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 6D+2 0.00000 0.00000 0.00000 -0.00000 0.00000 22 6D-2 0.00000 0.00000 0.00000 -0.00000 0.00000 23 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 24 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 27 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 2 N 1S 0.00000 0.00000 -0.00076 -0.00024 0.00000 29 2S 0.00000 0.00000 -0.00128 -0.00043 0.00000 30 2PX 0.00005 0.00000 0.00000 0.00000 -0.00007 31 2PY -0.00000 0.00005 0.00000 0.00000 0.00000 32 2PZ 0.00000 0.00000 0.00280 -0.00001 0.00000 33 3S 0.00000 0.00000 0.01488 0.00698 0.00000 34 3PX 0.00045 0.00000 0.00000 0.00000 -0.00041 35 3PY -0.00000 0.00045 0.00000 0.00000 0.00000 36 3PZ 0.00000 0.00000 0.01138 -0.00005 0.00000 37 4S 0.00000 0.00000 0.02995 0.01733 0.00000 38 4PX -0.00406 0.00000 0.00000 0.00000 -0.00150 39 4PY -0.00000 -0.00406 0.00000 0.00000 0.00000 40 4PZ 0.00000 0.00000 0.00342 -0.00084 0.00000 41 5S 0.00000 0.00000 -0.00598 0.00508 0.00000 42 5PX -0.00777 0.00000 0.00000 0.00000 -0.00141 43 5PY -0.00000 -0.00777 0.00000 0.00000 0.00000 44 5PZ 0.00000 0.00000 0.00042 -0.00417 0.00000 45 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 6D+1 0.00009 -0.00000 0.00000 0.00000 0.00000 47 6D-1 -0.00000 0.00009 0.00000 0.00000 -0.00000 48 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 6D-2 0.00000 0.00000 -0.00000 -0.00000 0.00000 50 7D 0 0.00000 0.00000 -0.00042 0.00002 0.00000 51 7D+1 0.00251 0.00000 0.00000 0.00000 0.00007 52 7D-1 -0.00000 0.00251 0.00000 0.00000 -0.00000 53 7D+2 0.00000 0.00000 -0.00000 0.00000 0.00000 54 7D-2 0.00000 0.00000 -0.00000 0.00000 0.00000 55 3 C 1S 0.00000 0.00000 0.00006 0.00050 0.00000 56 2S 0.00000 0.00000 0.00010 0.00075 0.00000 57 2PX -0.00010 -0.00000 0.00000 0.00000 -0.00006 58 2PY 0.00000 -0.00010 0.00000 0.00000 0.00000 59 2PZ 0.00000 0.00000 -0.00164 0.00047 0.00000 60 3S 0.00000 0.00000 -0.00233 -0.00847 0.00000 61 3PX -0.00067 0.00000 0.00000 0.00000 -0.00034 62 3PY -0.00000 -0.00067 0.00000 0.00000 -0.00000 63 3PZ 0.00000 0.00000 -0.00894 0.00256 0.00000 64 4S 0.00000 0.00000 0.00688 -0.02669 0.00000 65 4PX -0.00213 -0.00000 0.00000 0.00000 -0.00078 66 4PY 0.00000 -0.00213 0.00000 0.00000 0.00000 67 4PZ 0.00000 0.00000 -0.01056 0.00504 0.00000 68 5S 0.00000 0.00000 0.00578 -0.01442 0.00000 69 5PX 0.00041 -0.00000 0.00000 0.00000 0.00003 70 5PY -0.00000 0.00041 0.00000 0.00000 0.00000 71 5PZ 0.00000 0.00000 0.00073 -0.00119 0.00000 72 6D 0 0.00000 0.00000 -0.00015 0.00001 0.00000 73 6D+1 -0.00001 -0.00000 0.00000 0.00000 -0.00000 74 6D-1 0.00000 -0.00001 0.00000 0.00000 0.00000 75 6D+2 0.00000 0.00000 -0.00000 -0.00000 0.00000 76 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 77 7D 0 0.00000 0.00000 -0.00058 0.00010 0.00000 78 7D+1 0.00009 0.00000 0.00000 0.00000 -0.00002 79 7D-1 -0.00000 0.00009 0.00000 0.00000 -0.00000 80 7D+2 0.00000 0.00000 -0.00000 0.00000 0.00000 81 7D-2 0.00000 0.00000 -0.00000 -0.00000 0.00000 82 4 H 1S 0.00000 0.02377 0.00258 0.00145 0.00000 83 2S 0.00000 0.05772 0.00566 0.00463 0.00000 84 3S 0.00000 0.01648 0.00040 0.00070 -0.00000 85 4PX 0.00132 0.00000 0.00000 0.00000 0.00006 86 4PY 0.00000 -0.00016 0.00031 0.00008 0.00000 87 4PZ 0.00000 0.00041 0.00026 0.00000 0.00000 88 5 H 1S 0.01783 0.00594 0.00258 0.00145 0.00075 89 2S 0.04329 0.01443 0.00566 0.00463 0.00254 90 3S 0.01236 0.00412 0.00040 0.00070 0.00140 91 4PX -0.00035 0.00056 0.00024 0.00006 -0.00004 92 4PY 0.00056 0.00039 0.00008 0.00002 0.00001 93 4PZ 0.00031 0.00010 0.00026 0.00000 0.00000 94 6 H 1S 0.01783 0.00594 0.00258 0.00145 0.00075 95 2S 0.04329 0.01443 0.00566 0.00463 0.00254 96 3S 0.01236 0.00412 0.00040 0.00070 0.00140 97 4PX -0.00035 0.00056 0.00024 0.00006 -0.00004 98 4PY 0.00056 0.00039 0.00008 0.00002 0.00001 99 4PZ 0.00031 0.00010 0.00026 0.00000 0.00000 16 17 18 19 20 16 5PY 0.00089 17 5PZ 0.00000 0.00101 18 6D 0 0.00000 0.00000 0.00081 19 6D+1 0.00000 0.00000 0.00000 0.00030 20 6D-1 0.00000 0.00000 0.00000 0.00000 0.00030 21 6D+2 0.00000 0.00000 -0.00000 0.00000 0.00000 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 7D 0 0.00000 0.00000 0.00037 0.00000 0.00000 24 7D+1 0.00000 0.00000 0.00000 0.00034 -0.00000 25 7D-1 0.00000 0.00000 0.00000 0.00000 0.00034 26 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 27 7D-2 0.00000 0.00000 -0.00000 0.00000 0.00000 28 2 N 1S 0.00000 -0.00015 -0.00002 0.00000 0.00000 29 2S 0.00000 -0.00025 -0.00002 0.00000 0.00000 30 2PX -0.00000 0.00000 0.00000 0.00005 -0.00000 31 2PY -0.00007 0.00000 0.00000 -0.00000 0.00005 32 2PZ 0.00000 -0.00002 0.00035 0.00000 0.00000 33 3S 0.00000 0.00364 0.00131 0.00000 0.00000 34 3PX -0.00000 0.00000 0.00000 0.00056 -0.00000 35 3PY -0.00041 0.00000 0.00000 -0.00000 0.00056 36 3PZ 0.00000 -0.00014 0.00183 0.00000 0.00000 37 4S 0.00000 0.00725 0.00086 0.00000 0.00000 38 4PX -0.00000 0.00000 0.00000 0.00056 -0.00000 39 4PY -0.00150 0.00000 0.00000 0.00000 0.00056 40 4PZ 0.00000 -0.00011 0.00011 0.00000 0.00000 41 5S 0.00000 0.00048 -0.00002 0.00000 0.00000 42 5PX -0.00000 0.00000 0.00000 0.00003 0.00000 43 5PY -0.00141 0.00000 0.00000 -0.00000 0.00003 44 5PZ 0.00000 0.00143 0.00001 0.00000 0.00000 45 6D 0 0.00000 -0.00000 0.00002 0.00000 0.00000 46 6D+1 0.00000 0.00000 0.00000 -0.00001 -0.00000 47 6D-1 0.00000 0.00000 0.00000 -0.00000 -0.00001 48 6D+2 0.00000 -0.00000 -0.00000 0.00000 0.00000 49 6D-2 0.00000 -0.00000 0.00000 0.00000 0.00000 50 7D 0 0.00000 -0.00003 0.00015 0.00000 0.00000 51 7D+1 0.00000 0.00000 0.00000 -0.00015 -0.00000 52 7D-1 0.00007 0.00000 0.00000 -0.00000 -0.00015 53 7D+2 0.00000 0.00000 -0.00000 0.00000 0.00000 54 7D-2 0.00000 0.00000 -0.00000 0.00000 0.00000 55 3 C 1S 0.00000 0.00028 0.00000 0.00000 0.00000 56 2S 0.00000 0.00043 -0.00000 0.00000 0.00000 57 2PX -0.00000 0.00000 0.00000 0.00000 -0.00000 58 2PY -0.00006 0.00000 0.00000 -0.00000 0.00000 59 2PZ 0.00000 0.00013 -0.00000 0.00000 0.00000 60 3S 0.00000 -0.00458 -0.00000 0.00000 0.00000 61 3PX 0.00000 0.00000 0.00000 0.00000 -0.00000 62 3PY -0.00034 0.00000 0.00000 -0.00000 0.00000 63 3PZ 0.00000 0.00059 -0.00001 0.00000 0.00000 64 4S 0.00000 -0.01198 -0.00004 0.00000 0.00000 65 4PX -0.00000 0.00000 0.00000 0.00005 -0.00000 66 4PY -0.00078 0.00000 0.00000 -0.00000 0.00005 67 4PZ 0.00000 0.00074 -0.00006 0.00000 0.00000 68 5S 0.00000 -0.00376 0.00001 0.00000 0.00000 69 5PX 0.00000 0.00000 0.00000 0.00000 -0.00000 70 5PY 0.00003 0.00000 0.00000 -0.00000 0.00000 71 5PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 72 6D 0 0.00000 0.00000 -0.00000 0.00000 0.00000 73 6D+1 -0.00000 0.00000 0.00000 0.00000 0.00000 74 6D-1 -0.00000 0.00000 0.00000 0.00000 0.00000 75 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 76 6D-2 0.00000 0.00000 -0.00000 0.00000 0.00000 77 7D 0 0.00000 -0.00000 -0.00000 0.00000 0.00000 78 7D+1 0.00000 0.00000 0.00000 0.00001 0.00000 79 7D-1 -0.00002 0.00000 0.00000 0.00000 0.00001 80 7D+2 0.00000 -0.00000 0.00000 0.00000 0.00000 81 7D-2 0.00000 0.00000 -0.00000 0.00000 0.00000 82 4 H 1S 0.00101 -0.00003 0.00015 -0.00000 0.00030 83 2S 0.00338 -0.00009 0.00012 0.00000 0.00030 84 3S 0.00187 -0.00002 0.00000 0.00000 0.00002 85 4PX -0.00000 -0.00000 -0.00000 0.00001 0.00000 86 4PY -0.00006 -0.00000 0.00001 0.00000 0.00006 87 4PZ 0.00001 0.00001 -0.00003 0.00000 -0.00002 88 5 H 1S 0.00025 -0.00003 0.00015 0.00023 0.00008 89 2S 0.00085 -0.00009 0.00012 0.00022 0.00007 90 3S 0.00047 -0.00002 0.00000 0.00002 0.00001 91 4PX 0.00001 -0.00000 0.00001 0.00002 0.00002 92 4PY 0.00002 -0.00000 0.00000 0.00002 0.00000 93 4PZ 0.00000 0.00001 -0.00003 -0.00002 -0.00001 94 6 H 1S 0.00025 -0.00003 0.00015 0.00023 0.00008 95 2S 0.00085 -0.00009 0.00012 0.00022 0.00007 96 3S 0.00047 -0.00002 0.00000 0.00002 0.00001 97 4PX 0.00001 -0.00000 0.00001 0.00002 0.00002 98 4PY 0.00002 -0.00000 0.00000 0.00002 0.00000 99 4PZ 0.00000 0.00001 -0.00003 -0.00002 -0.00001 21 22 23 24 25 21 6D+2 0.00030 22 6D-2 -0.00000 0.00030 23 7D 0 0.00000 0.00000 0.00083 24 7D+1 0.00000 0.00000 0.00000 0.00213 25 7D-1 0.00000 0.00000 0.00000 0.00000 0.00213 26 7D+2 0.00005 0.00000 0.00000 0.00000 0.00000 27 7D-2 0.00000 0.00005 0.00000 0.00000 0.00000 28 2 N 1S -0.00000 0.00000 -0.00054 0.00000 0.00000 29 2S 0.00000 -0.00000 -0.00083 0.00000 0.00000 30 2PX 0.00000 0.00000 0.00000 0.00179 -0.00000 31 2PY 0.00000 0.00000 0.00000 0.00000 0.00179 32 2PZ -0.00000 -0.00000 0.00090 0.00000 0.00000 33 3S -0.00000 0.00000 0.00626 0.00000 0.00000 34 3PX 0.00000 0.00000 0.00000 0.00827 -0.00000 35 3PY 0.00000 0.00000 0.00000 0.00000 0.00827 36 3PZ -0.00000 -0.00000 0.00225 0.00000 0.00000 37 4S -0.00000 0.00000 0.00429 0.00000 0.00000 38 4PX 0.00000 0.00000 0.00000 0.00831 -0.00000 39 4PY 0.00000 0.00000 0.00000 0.00000 0.00831 40 4PZ -0.00000 -0.00000 -0.00025 0.00000 0.00000 41 5S 0.00000 -0.00000 -0.00015 0.00000 0.00000 42 5PX 0.00000 0.00000 0.00000 0.00049 -0.00000 43 5PY 0.00000 0.00000 0.00000 0.00000 0.00049 44 5PZ -0.00000 -0.00000 0.00013 0.00000 0.00000 45 6D 0 -0.00000 -0.00000 0.00001 0.00000 0.00000 46 6D+1 0.00000 0.00000 0.00000 -0.00007 0.00000 47 6D-1 0.00000 0.00000 0.00000 -0.00000 -0.00007 48 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 7D 0 0.00000 -0.00000 -0.00005 0.00000 0.00000 51 7D+1 0.00000 0.00000 0.00000 -0.00061 -0.00000 52 7D-1 0.00000 0.00000 0.00000 0.00000 -0.00061 53 7D+2 0.00000 0.00000 -0.00000 0.00000 0.00000 54 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 55 3 C 1S 0.00000 0.00000 0.00001 0.00000 0.00000 56 2S 0.00000 0.00000 0.00001 0.00000 0.00000 57 2PX 0.00000 0.00000 0.00000 0.00004 -0.00000 58 2PY 0.00000 0.00000 0.00000 0.00000 0.00004 59 2PZ 0.00000 -0.00000 -0.00004 0.00000 0.00000 60 3S 0.00000 0.00000 -0.00025 0.00000 0.00000 61 3PX 0.00000 0.00000 0.00000 0.00049 0.00000 62 3PY 0.00000 0.00000 0.00000 -0.00000 0.00049 63 3PZ -0.00000 0.00000 -0.00032 0.00000 0.00000 64 4S 0.00000 -0.00000 -0.00040 0.00000 0.00000 65 4PX 0.00000 0.00000 0.00000 0.00120 0.00000 66 4PY 0.00000 0.00000 0.00000 0.00000 0.00120 67 4PZ -0.00000 0.00000 -0.00034 0.00000 0.00000 68 5S 0.00000 -0.00000 0.00004 0.00000 0.00000 69 5PX 0.00000 0.00000 0.00000 0.00005 -0.00000 70 5PY 0.00000 0.00000 0.00000 0.00000 0.00005 71 5PZ 0.00000 -0.00000 -0.00000 0.00000 0.00000 72 6D 0 -0.00000 0.00000 -0.00001 0.00000 0.00000 73 6D+1 0.00000 0.00000 0.00000 0.00002 0.00000 74 6D-1 0.00000 0.00000 0.00000 0.00000 0.00002 75 6D+2 0.00000 -0.00000 0.00000 0.00000 0.00000 76 6D-2 -0.00000 0.00000 -0.00000 0.00000 0.00000 77 7D 0 -0.00000 0.00000 -0.00001 0.00000 0.00000 78 7D+1 0.00000 0.00000 0.00000 0.00028 0.00000 79 7D-1 0.00000 0.00000 0.00000 -0.00000 0.00028 80 7D+2 -0.00000 -0.00000 0.00000 0.00000 0.00000 81 7D-2 -0.00000 -0.00000 0.00000 0.00000 0.00000 82 4 H 1S 0.00066 0.00000 0.00028 0.00000 0.00093 83 2S 0.00060 -0.00000 0.00032 -0.00000 0.00142 84 3S 0.00003 0.00000 0.00001 0.00000 0.00027 85 4PX 0.00000 -0.00006 0.00000 0.00002 0.00000 86 4PY 0.00007 0.00000 -0.00003 0.00000 0.00005 87 4PZ 0.00004 -0.00000 -0.00005 -0.00000 -0.00014 88 5 H 1S 0.00017 0.00050 0.00028 0.00070 0.00023 89 2S 0.00015 0.00045 0.00032 0.00107 0.00036 90 3S 0.00001 0.00002 0.00001 0.00020 0.00007 91 4PX -0.00001 0.00004 -0.00002 0.00001 0.00003 92 4PY -0.00002 -0.00001 -0.00001 0.00003 -0.00000 93 4PZ 0.00001 0.00003 -0.00005 -0.00011 -0.00004 94 6 H 1S 0.00017 0.00050 0.00028 0.00070 0.00023 95 2S 0.00015 0.00045 0.00032 0.00107 0.00036 96 3S 0.00001 0.00002 0.00001 0.00020 0.00007 97 4PX -0.00001 0.00004 -0.00002 0.00001 0.00003 98 4PY -0.00002 -0.00001 -0.00001 0.00003 -0.00000 99 4PZ 0.00001 0.00003 -0.00005 -0.00011 -0.00004 26 27 28 29 30 26 7D+2 0.00007 27 7D-2 -0.00000 0.00007 28 2 N 1S -0.00000 0.00000 0.64965 29 2S -0.00000 -0.00000 0.50362 0.50564 30 2PX 0.00000 0.00000 0.00000 0.00000 0.11362 31 2PY 0.00000 0.00000 0.00000 0.00000 -0.00000 32 2PZ 0.00000 -0.00000 0.00000 0.00000 0.00000 33 3S -0.00000 -0.00000 -0.03713 -0.07546 0.00000 34 3PX 0.00000 0.00000 0.00000 0.00000 0.10637 35 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 3PZ -0.00000 -0.00000 0.00000 0.00000 0.00000 37 4S -0.00000 -0.00000 -0.01403 -0.02555 0.00000 38 4PX 0.00000 0.00000 0.00000 0.00000 0.02814 39 4PY 0.00000 0.00000 0.00000 0.00000 -0.00000 40 4PZ -0.00000 0.00000 0.00000 0.00000 0.00000 41 5S 0.00000 0.00000 0.00130 0.00169 0.00000 42 5PX 0.00000 0.00000 0.00000 0.00000 0.00102 43 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 5PZ 0.00000 -0.00000 0.00000 0.00000 0.00000 45 6D 0 -0.00000 -0.00000 0.00000 0.00000 0.00000 46 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 6D+2 0.00000 0.00000 -0.00000 0.00000 0.00000 49 6D-2 -0.00000 0.00000 0.00000 -0.00000 0.00000 50 7D 0 -0.00000 0.00000 0.00000 0.00000 0.00000 51 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 52 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 53 7D+2 0.00000 0.00000 -0.00000 -0.00000 0.00000 54 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 55 3 C 1S -0.00000 0.00000 0.00000 0.00000 0.00000 56 2S 0.00000 -0.00000 0.00000 -0.00000 0.00000 57 2PX 0.00000 0.00000 0.00000 0.00000 0.00076 58 2PY 0.00000 0.00000 0.00000 0.00000 -0.00000 59 2PZ -0.00000 0.00000 -0.00025 -0.00030 0.00000 60 3S -0.00000 -0.00000 -0.00076 -0.00113 0.00000 61 3PX 0.00000 0.00000 0.00000 0.00000 0.00743 62 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 63 3PZ -0.00000 -0.00000 -0.00389 -0.00654 0.00000 64 4S 0.00000 -0.00000 0.00107 0.00239 0.00000 65 4PX 0.00000 0.00000 0.00000 0.00000 0.00482 66 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 67 4PZ -0.00000 0.00000 -0.00141 -0.00243 0.00000 68 5S 0.00000 -0.00000 0.00008 0.00035 0.00000 69 5PX 0.00000 0.00000 0.00000 0.00000 0.00013 70 5PY 0.00000 0.00000 0.00000 0.00000 -0.00000 71 5PZ -0.00000 0.00000 -0.00012 -0.00014 0.00000 72 6D 0 -0.00000 -0.00000 -0.00019 -0.00027 0.00000 73 6D+1 0.00000 0.00000 0.00000 0.00000 0.00059 74 6D-1 0.00000 0.00000 0.00000 0.00000 -0.00000 75 6D+2 -0.00000 0.00000 0.00000 -0.00000 0.00000 76 6D-2 0.00000 -0.00000 0.00000 -0.00000 0.00000 77 7D 0 -0.00000 0.00000 -0.00090 -0.00138 0.00000 78 7D+1 0.00000 0.00000 0.00000 0.00000 0.00257 79 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 80 7D+2 -0.00000 0.00000 -0.00000 0.00000 0.00000 81 7D-2 -0.00000 -0.00000 0.00000 -0.00000 0.00000 82 4 H 1S 0.00053 -0.00000 0.00000 0.00000 0.00000 83 2S 0.00062 0.00000 0.00001 0.00001 -0.00000 84 3S 0.00004 0.00000 -0.00000 -0.00000 -0.00000 85 4PX -0.00000 -0.00006 0.00000 0.00000 0.00000 86 4PY -0.00001 -0.00000 0.00000 0.00000 0.00000 87 4PZ 0.00001 -0.00000 -0.00000 -0.00000 0.00000 88 5 H 1S 0.00013 0.00040 0.00000 0.00000 -0.00000 89 2S 0.00016 0.00047 0.00001 0.00001 -0.00007 90 3S 0.00001 0.00003 -0.00000 -0.00000 -0.00025 91 4PX -0.00003 0.00000 0.00000 0.00000 -0.00000 92 4PY -0.00002 -0.00003 0.00000 0.00000 -0.00000 93 4PZ 0.00000 0.00001 -0.00000 -0.00000 -0.00000 94 6 H 1S 0.00013 0.00040 0.00000 0.00000 -0.00000 95 2S 0.00016 0.00047 0.00001 0.00001 -0.00007 96 3S 0.00001 0.00003 -0.00000 -0.00000 -0.00025 97 4PX -0.00003 0.00000 0.00000 0.00000 -0.00000 98 4PY -0.00002 -0.00003 0.00000 0.00000 -0.00000 99 4PZ 0.00000 0.00001 -0.00000 -0.00000 -0.00000 31 32 33 34 35 31 2PY 0.11362 32 2PZ 0.00000 0.11502 33 3S 0.00000 0.00000 0.54857 34 3PX 0.00000 0.00000 0.00000 0.25906 35 3PY 0.10637 0.00000 0.00000 -0.00000 0.25906 36 3PZ 0.00000 0.09831 0.00000 0.00000 0.00000 37 4S 0.00000 0.00000 0.30662 0.00000 0.00000 38 4PX -0.00000 0.00000 0.00000 0.13006 0.00000 39 4PY 0.02814 0.00000 0.00000 0.00000 0.13006 40 4PZ 0.00000 0.01104 0.00000 0.00000 0.00000 41 5S 0.00000 0.00000 -0.01405 0.00000 0.00000 42 5PX -0.00000 0.00000 0.00000 0.00620 -0.00000 43 5PY 0.00102 0.00000 0.00000 -0.00000 0.00620 44 5PZ 0.00000 -0.00054 0.00000 0.00000 0.00000 45 6D 0 0.00000 0.00000 -0.00000 0.00000 0.00000 46 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 6D+2 0.00000 0.00000 -0.00000 0.00000 0.00000 49 6D-2 0.00000 0.00000 -0.00000 0.00000 0.00000 50 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 51 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 52 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 53 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 54 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 55 3 C 1S 0.00000 -0.00010 -0.00054 0.00000 0.00000 56 2S 0.00000 -0.00007 -0.00084 0.00000 0.00000 57 2PX -0.00000 0.00000 0.00000 0.00857 0.00000 58 2PY 0.00076 0.00000 0.00000 0.00000 0.00857 59 2PZ 0.00000 0.00607 0.01911 0.00000 0.00000 60 3S 0.00000 0.00979 0.01573 0.00000 0.00000 61 3PX 0.00000 0.00000 0.00000 0.03932 -0.00000 62 3PY 0.00743 0.00000 0.00000 -0.00000 0.03932 63 3PZ 0.00000 0.02091 0.07356 0.00000 0.00000 64 4S 0.00000 -0.00027 -0.04655 0.00000 0.00000 65 4PX 0.00000 0.00000 0.00000 0.02675 0.00000 66 4PY 0.00482 0.00000 0.00000 0.00000 0.02675 67 4PZ 0.00000 0.00120 0.02934 0.00000 0.00000 68 5S 0.00000 -0.00032 -0.01007 0.00000 0.00000 69 5PX -0.00000 0.00000 0.00000 0.00085 0.00000 70 5PY 0.00013 0.00000 0.00000 0.00000 0.00085 71 5PZ 0.00000 0.00008 0.00096 0.00000 0.00000 72 6D 0 0.00000 0.00203 0.00374 0.00000 0.00000 73 6D+1 0.00000 0.00000 0.00000 0.00299 -0.00000 74 6D-1 0.00059 0.00000 0.00000 0.00000 0.00299 75 6D+2 0.00000 -0.00000 0.00000 0.00000 0.00000 76 6D-2 0.00000 0.00000 -0.00000 0.00000 0.00000 77 7D 0 0.00000 0.00055 0.00828 0.00000 0.00000 78 7D+1 0.00000 0.00000 0.00000 0.01031 -0.00000 79 7D-1 0.00257 0.00000 0.00000 -0.00000 0.01031 80 7D+2 0.00000 0.00000 -0.00000 0.00000 0.00000 81 7D-2 0.00000 -0.00000 0.00000 0.00000 0.00000 82 4 H 1S -0.00000 -0.00000 -0.00002 -0.00000 -0.00003 83 2S -0.00010 -0.00011 -0.00056 -0.00000 -0.00093 84 3S -0.00033 -0.00008 -0.00002 0.00000 -0.00210 85 4PX 0.00000 -0.00000 -0.00000 0.00000 -0.00000 86 4PY -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 87 4PZ -0.00000 0.00000 0.00002 -0.00000 -0.00005 88 5 H 1S -0.00000 -0.00000 -0.00002 -0.00002 -0.00001 89 2S -0.00002 -0.00011 -0.00056 -0.00069 -0.00023 90 3S -0.00008 -0.00008 -0.00002 -0.00158 -0.00053 91 4PX -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 92 4PY -0.00000 -0.00000 -0.00000 -0.00000 0.00000 93 4PZ -0.00000 0.00000 0.00002 -0.00003 -0.00001 94 6 H 1S -0.00000 -0.00000 -0.00002 -0.00002 -0.00001 95 2S -0.00002 -0.00011 -0.00056 -0.00069 -0.00023 96 3S -0.00008 -0.00008 -0.00002 -0.00158 -0.00053 97 4PX -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 98 4PY -0.00000 -0.00000 -0.00000 -0.00000 0.00000 99 4PZ -0.00000 0.00000 0.00002 -0.00003 -0.00001 36 37 38 39 40 36 3PZ 0.21939 37 4S 0.00000 0.35591 38 4PX 0.00000 0.00000 0.15937 39 4PY 0.00000 0.00000 0.00000 0.15937 40 4PZ 0.04777 0.00000 0.00000 0.00000 0.02997 41 5S 0.00000 -0.01398 0.00000 0.00000 0.00000 42 5PX 0.00000 0.00000 0.01518 -0.00000 0.00000 43 5PY 0.00000 0.00000 0.00000 0.01518 0.00000 44 5PZ -0.00307 0.00000 0.00000 0.00000 -0.00074 45 6D 0 0.00000 -0.00000 0.00000 0.00000 0.00000 46 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 6D+2 0.00000 -0.00000 0.00000 0.00000 0.00000 49 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 7D 0 0.00000 -0.00000 0.00000 0.00000 0.00000 51 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 52 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 53 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 54 7D-2 0.00000 -0.00000 0.00000 0.00000 0.00000 55 3 C 1S -0.00245 -0.00115 0.00000 0.00000 -0.00177 56 2S -0.00405 0.00062 0.00000 0.00000 -0.00165 57 2PX 0.00000 0.00000 0.01146 0.00000 0.00000 58 2PY 0.00000 0.00000 0.00000 0.01146 0.00000 59 2PZ 0.02929 0.01193 0.00000 0.00000 0.00355 60 3S 0.04468 -0.05452 0.00000 0.00000 -0.00023 61 3PX 0.00000 0.00000 0.05091 0.00000 0.00000 62 3PY 0.00000 0.00000 0.00000 0.05091 0.00000 63 3PZ 0.06049 0.04385 0.00000 0.00000 0.00772 64 4S -0.00190 -0.15873 0.00000 0.00000 -0.02226 65 4PX 0.00000 0.00000 0.04868 0.00000 0.00000 66 4PY 0.00000 0.00000 -0.00000 0.04868 0.00000 67 4PZ 0.00306 0.02957 0.00000 0.00000 -0.00325 68 5S -0.00193 -0.03251 0.00000 0.00000 -0.00440 69 5PX 0.00000 0.00000 0.00217 -0.00000 0.00000 70 5PY 0.00000 0.00000 -0.00000 0.00217 0.00000 71 5PZ 0.00052 0.00127 0.00000 0.00000 0.00098 72 6D 0 0.00362 0.00066 0.00000 0.00000 -0.00009 73 6D+1 0.00000 0.00000 0.00150 0.00000 0.00000 74 6D-1 0.00000 0.00000 -0.00000 0.00150 0.00000 75 6D+2 0.00000 -0.00000 0.00000 0.00000 0.00000 76 6D-2 0.00000 -0.00000 0.00000 0.00000 0.00000 77 7D 0 0.00024 0.00278 0.00000 0.00000 -0.00073 78 7D+1 0.00000 0.00000 0.00811 -0.00000 0.00000 79 7D-1 0.00000 0.00000 -0.00000 0.00811 0.00000 80 7D+2 -0.00000 0.00000 0.00000 0.00000 -0.00000 81 7D-2 0.00000 0.00000 0.00000 0.00000 -0.00000 82 4 H 1S -0.00005 -0.00083 -0.00000 -0.00099 -0.00071 83 2S -0.00106 -0.00368 -0.00000 -0.00534 -0.00264 84 3S -0.00048 -0.00022 0.00000 -0.00617 -0.00068 85 4PX 0.00000 0.00000 -0.00000 0.00000 0.00000 86 4PY -0.00003 -0.00013 -0.00000 -0.00002 -0.00010 87 4PZ 0.00012 0.00020 -0.00000 -0.00026 0.00020 88 5 H 1S -0.00005 -0.00083 -0.00075 -0.00025 -0.00071 89 2S -0.00106 -0.00368 -0.00400 -0.00133 -0.00264 90 3S -0.00048 -0.00022 -0.00463 -0.00154 -0.00068 91 4PX -0.00002 -0.00010 0.00001 -0.00003 -0.00008 92 4PY -0.00001 -0.00003 -0.00003 0.00002 -0.00003 93 4PZ 0.00012 0.00020 -0.00019 -0.00006 0.00020 94 6 H 1S -0.00005 -0.00083 -0.00075 -0.00025 -0.00071 95 2S -0.00106 -0.00368 -0.00400 -0.00133 -0.00264 96 3S -0.00048 -0.00022 -0.00463 -0.00154 -0.00068 97 4PX -0.00002 -0.00010 0.00001 -0.00003 -0.00008 98 4PY -0.00001 -0.00003 -0.00003 0.00002 -0.00003 99 4PZ 0.00012 0.00020 -0.00019 -0.00006 0.00020 41 42 43 44 45 41 5S 0.01991 42 5PX 0.00000 0.00509 43 5PY 0.00000 0.00000 0.00509 44 5PZ 0.00000 0.00000 0.00000 0.00964 45 6D 0 0.00000 0.00000 0.00000 0.00000 0.00042 46 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 6D-2 -0.00000 0.00000 0.00000 0.00000 0.00000 50 7D 0 0.00000 0.00000 0.00000 0.00000 0.00009 51 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 52 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 53 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 54 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 55 3 C 1S 0.00180 0.00000 0.00000 0.00164 -0.00002 56 2S 0.00264 0.00000 0.00000 0.00256 -0.00003 57 2PX 0.00000 0.00091 0.00000 0.00000 0.00000 58 2PY 0.00000 0.00000 0.00091 0.00000 0.00000 59 2PZ 0.00097 0.00000 0.00000 -0.00039 0.00064 60 3S -0.02420 0.00000 0.00000 -0.02515 0.00056 61 3PX 0.00000 0.00487 0.00000 0.00000 0.00000 62 3PY 0.00000 -0.00000 0.00487 0.00000 0.00000 63 3PZ 0.00509 0.00000 0.00000 -0.00211 0.00060 64 4S -0.06105 0.00000 0.00000 -0.04337 -0.00001 65 4PX 0.00000 0.00787 0.00000 0.00000 0.00000 66 4PY 0.00000 0.00000 0.00787 0.00000 0.00000 67 4PZ 0.00880 0.00000 0.00000 -0.00465 -0.00003 68 5S -0.02479 0.00000 0.00000 -0.00827 -0.00000 69 5PX 0.00000 0.00037 0.00000 0.00000 0.00000 70 5PY 0.00000 0.00000 0.00037 0.00000 0.00000 71 5PZ -0.00152 0.00000 0.00000 0.00073 -0.00000 72 6D 0 0.00001 0.00000 0.00000 -0.00001 0.00015 73 6D+1 0.00000 0.00004 0.00000 0.00000 0.00000 74 6D-1 0.00000 0.00000 0.00004 0.00000 0.00000 75 6D+2 0.00000 0.00000 0.00000 0.00000 -0.00000 76 6D-2 -0.00000 0.00000 0.00000 -0.00000 0.00000 77 7D 0 0.00009 0.00000 0.00000 -0.00013 -0.00001 78 7D+1 0.00000 0.00032 -0.00000 0.00000 0.00000 79 7D-1 0.00000 0.00000 0.00032 0.00000 0.00000 80 7D+2 -0.00000 0.00000 0.00000 0.00000 -0.00000 81 7D-2 -0.00000 0.00000 0.00000 0.00000 0.00000 82 4 H 1S 0.00006 0.00000 -0.00132 -0.00005 0.00000 83 2S 0.00032 -0.00000 -0.00468 -0.00011 0.00000 84 3S 0.00076 -0.00000 -0.00317 -0.00021 0.00000 85 4PX 0.00000 -0.00007 -0.00000 0.00000 -0.00000 86 4PY -0.00001 -0.00000 0.00007 -0.00001 0.00000 87 4PZ -0.00007 -0.00000 -0.00007 -0.00001 0.00000 88 5 H 1S 0.00006 -0.00099 -0.00033 -0.00005 0.00000 89 2S 0.00032 -0.00351 -0.00117 -0.00011 0.00000 90 3S 0.00076 -0.00238 -0.00079 -0.00021 0.00000 91 4PX -0.00000 0.00005 -0.00002 -0.00001 0.00000 92 4PY -0.00000 -0.00002 -0.00002 -0.00000 0.00000 93 4PZ -0.00007 -0.00005 -0.00002 -0.00001 0.00000 94 6 H 1S 0.00006 -0.00099 -0.00033 -0.00005 0.00000 95 2S 0.00032 -0.00351 -0.00117 -0.00011 0.00000 96 3S 0.00076 -0.00238 -0.00079 -0.00021 0.00000 97 4PX -0.00000 0.00005 -0.00002 -0.00001 0.00000 98 4PY -0.00000 -0.00002 -0.00002 -0.00000 0.00000 99 4PZ -0.00007 -0.00005 -0.00002 -0.00001 0.00000 46 47 48 49 50 46 6D+1 0.00019 47 6D-1 0.00000 0.00019 48 6D+2 0.00000 0.00000 0.00000 49 6D-2 0.00000 0.00000 -0.00000 0.00000 50 7D 0 0.00000 0.00000 -0.00000 0.00000 0.00234 51 7D+1 0.00025 0.00000 0.00000 0.00000 0.00000 52 7D-1 -0.00000 0.00025 0.00000 0.00000 0.00000 53 7D+2 0.00000 0.00000 0.00000 -0.00000 -0.00000 54 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 55 3 C 1S 0.00000 0.00000 -0.00000 0.00000 -0.00161 56 2S 0.00000 0.00000 0.00000 -0.00000 -0.00150 57 2PX 0.00012 -0.00000 0.00000 0.00000 0.00000 58 2PY 0.00000 0.00012 0.00000 0.00000 0.00000 59 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00110 60 3S 0.00000 0.00000 0.00000 -0.00000 -0.00298 61 3PX 0.00047 -0.00000 0.00000 0.00000 0.00000 62 3PY 0.00000 0.00047 0.00000 0.00000 0.00000 63 3PZ 0.00000 0.00000 -0.00000 -0.00000 -0.00062 64 4S 0.00000 0.00000 -0.00000 -0.00000 -0.00016 65 4PX 0.00011 0.00000 0.00000 0.00000 0.00000 66 4PY 0.00000 0.00011 0.00000 0.00000 0.00000 67 4PZ 0.00000 0.00000 -0.00000 0.00000 0.00068 68 5S 0.00000 0.00000 -0.00000 0.00000 0.00003 69 5PX 0.00000 -0.00000 0.00000 0.00000 0.00000 70 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 71 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 72 6D 0 0.00000 0.00000 -0.00000 0.00000 -0.00002 73 6D+1 0.00006 0.00000 0.00000 0.00000 0.00000 74 6D-1 -0.00000 0.00006 0.00000 0.00000 0.00000 75 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 76 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 77 7D 0 0.00000 0.00000 0.00000 0.00000 0.00006 78 7D+1 0.00006 0.00000 0.00000 0.00000 0.00000 79 7D-1 -0.00000 0.00006 0.00000 0.00000 0.00000 80 7D+2 0.00000 0.00000 -0.00000 0.00000 0.00000 81 7D-2 0.00000 0.00000 -0.00000 -0.00000 0.00000 82 4 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00002 83 2S 0.00000 0.00003 0.00000 -0.00000 -0.00010 84 3S 0.00000 0.00002 0.00000 -0.00000 -0.00003 85 4PX 0.00000 0.00000 -0.00000 -0.00000 0.00000 86 4PY 0.00000 0.00000 0.00000 0.00000 -0.00000 87 4PZ 0.00000 0.00000 0.00000 0.00000 0.00003 88 5 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00002 89 2S 0.00003 0.00001 0.00000 0.00000 -0.00010 90 3S 0.00001 0.00000 0.00000 0.00000 -0.00003 91 4PX 0.00000 0.00000 -0.00000 0.00000 -0.00000 92 4PY 0.00000 0.00000 -0.00000 -0.00000 -0.00000 93 4PZ 0.00000 0.00000 0.00000 0.00000 0.00003 94 6 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00002 95 2S 0.00003 0.00001 0.00000 0.00000 -0.00010 96 3S 0.00001 0.00000 0.00000 0.00000 -0.00003 97 4PX 0.00000 0.00000 -0.00000 0.00000 -0.00000 98 4PY 0.00000 0.00000 -0.00000 -0.00000 -0.00000 99 4PZ 0.00000 0.00000 0.00000 0.00000 0.00003 51 52 53 54 55 51 7D+1 0.00177 52 7D-1 0.00000 0.00177 53 7D+2 0.00000 0.00000 0.00002 54 7D-2 0.00000 0.00000 -0.00000 0.00002 55 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.66369 56 2S 0.00000 0.00000 0.00000 0.00000 0.49957 57 2PX 0.00173 0.00000 0.00000 0.00000 0.00000 58 2PY 0.00000 0.00173 0.00000 0.00000 0.00000 59 2PZ 0.00000 0.00000 0.00000 -0.00000 0.00000 60 3S 0.00000 0.00000 0.00000 0.00000 -0.03328 61 3PX 0.00475 -0.00000 0.00000 0.00000 0.00000 62 3PY -0.00000 0.00475 0.00000 0.00000 0.00000 63 3PZ 0.00000 0.00000 0.00000 -0.00000 0.00000 64 4S 0.00000 0.00000 0.00000 -0.00000 -0.01876 65 4PX 0.00175 0.00000 0.00000 0.00000 0.00000 66 4PY 0.00000 0.00175 0.00000 0.00000 0.00000 67 4PZ 0.00000 0.00000 0.00000 -0.00000 0.00000 68 5S 0.00000 0.00000 -0.00000 0.00000 -0.00330 69 5PX 0.00001 0.00000 0.00000 0.00000 0.00000 70 5PY 0.00000 0.00001 0.00000 0.00000 0.00000 71 5PZ 0.00000 0.00000 -0.00000 0.00000 0.00000 72 6D 0 0.00000 0.00000 -0.00000 0.00000 -0.00000 73 6D+1 0.00025 -0.00000 0.00000 0.00000 0.00000 74 6D-1 -0.00000 0.00025 0.00000 0.00000 0.00000 75 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 76 6D-2 0.00000 0.00000 -0.00000 0.00000 0.00000 77 7D 0 0.00000 0.00000 -0.00000 -0.00000 0.00000 78 7D+1 0.00028 0.00000 0.00000 0.00000 0.00000 79 7D-1 0.00000 0.00028 0.00000 0.00000 0.00000 80 7D+2 0.00000 0.00000 -0.00000 -0.00000 -0.00000 81 7D-2 0.00000 0.00000 0.00000 -0.00000 0.00000 82 4 H 1S -0.00000 0.00029 0.00001 0.00000 -0.00000 83 2S 0.00000 0.00153 0.00005 -0.00000 -0.00000 84 3S 0.00000 0.00047 0.00001 0.00000 0.00000 85 4PX 0.00002 -0.00000 0.00000 -0.00000 0.00000 86 4PY -0.00000 0.00004 0.00000 0.00000 0.00000 87 4PZ -0.00000 0.00007 0.00000 -0.00000 0.00000 88 5 H 1S 0.00022 0.00007 0.00000 0.00001 -0.00000 89 2S 0.00115 0.00038 0.00001 0.00003 -0.00000 90 3S 0.00036 0.00012 0.00000 0.00001 0.00000 91 4PX 0.00001 0.00002 -0.00000 0.00000 0.00000 92 4PY 0.00002 0.00000 -0.00000 -0.00000 0.00000 93 4PZ 0.00006 0.00002 0.00000 0.00000 0.00000 94 6 H 1S 0.00022 0.00007 0.00000 0.00001 -0.00000 95 2S 0.00115 0.00038 0.00001 0.00003 -0.00000 96 3S 0.00036 0.00012 0.00000 0.00001 0.00000 97 4PX 0.00001 0.00002 -0.00000 0.00000 0.00000 98 4PY 0.00002 0.00000 -0.00000 -0.00000 0.00000 99 4PZ 0.00006 0.00002 0.00000 0.00000 0.00000 56 57 58 59 60 56 2S 0.50336 57 2PX 0.00000 0.05072 58 2PY 0.00000 0.00000 0.05072 59 2PZ 0.00000 0.00000 0.00000 0.11477 60 3S -0.07576 0.00000 0.00000 0.00000 0.56995 61 3PX 0.00000 0.04563 0.00000 0.00000 0.00000 62 3PY 0.00000 0.00000 0.04563 0.00000 0.00000 63 3PZ 0.00000 0.00000 0.00000 0.09343 0.00000 64 4S -0.03766 0.00000 0.00000 0.00000 0.45228 65 4PX 0.00000 0.00952 -0.00000 0.00000 0.00000 66 4PY 0.00000 -0.00000 0.00952 0.00000 0.00000 67 4PZ 0.00000 0.00000 0.00000 0.01621 0.00000 68 5S -0.00529 0.00000 0.00000 0.00000 0.06079 69 5PX 0.00000 0.00015 -0.00000 0.00000 0.00000 70 5PY 0.00000 -0.00000 0.00015 0.00000 0.00000 71 5PZ 0.00000 0.00000 0.00000 -0.00031 0.00000 72 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 73 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 74 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 75 6D+2 -0.00000 0.00000 0.00000 0.00000 -0.00000 76 6D-2 -0.00000 0.00000 0.00000 0.00000 -0.00000 77 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 78 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 79 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 80 7D+2 0.00000 0.00000 0.00000 0.00000 -0.00000 81 7D-2 -0.00000 0.00000 0.00000 0.00000 -0.00000 82 4 H 1S 0.00000 -0.00000 -0.00000 0.00000 0.00000 83 2S -0.00000 -0.00000 -0.00000 0.00000 0.00001 84 3S 0.00000 0.00000 -0.00007 0.00003 -0.00009 85 4PX -0.00000 -0.00000 -0.00000 -0.00000 0.00000 86 4PY -0.00000 0.00000 -0.00000 0.00000 0.00000 87 4PZ 0.00000 0.00000 -0.00000 -0.00000 -0.00000 88 5 H 1S 0.00000 -0.00000 -0.00000 0.00000 0.00000 89 2S -0.00000 -0.00000 -0.00000 0.00000 0.00001 90 3S 0.00000 -0.00005 -0.00002 0.00003 -0.00009 91 4PX -0.00000 -0.00000 -0.00000 0.00000 0.00000 92 4PY -0.00000 -0.00000 0.00000 0.00000 0.00000 93 4PZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 94 6 H 1S 0.00000 -0.00000 -0.00000 0.00000 0.00000 95 2S -0.00000 -0.00000 -0.00000 0.00000 0.00001 96 3S 0.00000 -0.00005 -0.00002 0.00003 -0.00009 97 4PX -0.00000 -0.00000 -0.00000 0.00000 0.00000 98 4PY -0.00000 -0.00000 0.00000 0.00000 0.00000 99 4PZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 61 62 63 64 65 61 3PX 0.10376 62 3PY 0.00000 0.10376 63 3PZ 0.00000 0.00000 0.19281 64 4S 0.00000 0.00000 0.00000 0.75624 65 4PX 0.04036 -0.00000 0.00000 0.00000 0.03692 66 4PY -0.00000 0.04036 0.00000 0.00000 -0.00000 67 4PZ 0.00000 0.00000 0.06296 0.00000 0.00000 68 5S 0.00000 0.00000 0.00000 0.16734 0.00000 69 5PX 0.00087 0.00000 0.00000 0.00000 0.00143 70 5PY 0.00000 0.00087 0.00000 0.00000 0.00000 71 5PZ 0.00000 0.00000 -0.00168 0.00000 0.00000 72 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 73 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 74 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 75 6D+2 0.00000 0.00000 0.00000 -0.00000 0.00000 76 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 77 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 78 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 79 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 80 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 81 7D-2 0.00000 0.00000 0.00000 -0.00000 0.00000 82 4 H 1S 0.00000 -0.00000 0.00000 0.00001 -0.00000 83 2S -0.00000 -0.00005 0.00003 0.00007 -0.00000 84 3S -0.00000 -0.00048 0.00022 -0.00076 0.00000 85 4PX -0.00000 -0.00000 0.00000 0.00000 -0.00000 86 4PY -0.00000 -0.00000 0.00000 0.00000 0.00000 87 4PZ -0.00000 -0.00000 -0.00000 0.00001 -0.00000 88 5 H 1S -0.00000 -0.00000 0.00000 0.00001 -0.00007 89 2S -0.00003 -0.00001 0.00003 0.00007 -0.00055 90 3S -0.00036 -0.00012 0.00022 -0.00076 -0.00104 91 4PX -0.00000 -0.00000 0.00000 0.00000 0.00000 92 4PY -0.00000 0.00000 0.00000 0.00000 -0.00000 93 4PZ -0.00000 -0.00000 -0.00000 0.00001 -0.00002 94 6 H 1S -0.00000 -0.00000 0.00000 0.00001 -0.00007 95 2S -0.00003 -0.00001 0.00003 0.00007 -0.00055 96 3S -0.00036 -0.00012 0.00022 -0.00076 -0.00104 97 4PX -0.00000 -0.00000 0.00000 0.00000 0.00000 98 4PY -0.00000 0.00000 0.00000 0.00000 -0.00000 99 4PZ -0.00000 -0.00000 -0.00000 0.00001 -0.00002 66 67 68 69 70 66 4PY 0.03692 67 4PZ 0.00000 0.05151 68 5S 0.00000 0.00000 0.06758 69 5PX 0.00000 0.00000 0.00000 0.00019 70 5PY 0.00143 0.00000 0.00000 -0.00000 0.00019 71 5PZ 0.00000 -0.00301 0.00000 0.00000 0.00000 72 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 73 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 74 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 75 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 76 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 77 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 78 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 79 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 80 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 81 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 82 4 H 1S -0.00010 0.00006 -0.00025 -0.00000 0.00004 83 2S -0.00073 0.00040 -0.00099 -0.00000 0.00010 84 3S -0.00139 0.00054 -0.00078 -0.00000 -0.00004 85 4PX 0.00000 0.00000 0.00000 0.00000 -0.00000 86 4PY 0.00000 0.00001 -0.00001 0.00000 -0.00000 87 4PZ -0.00003 -0.00005 0.00002 -0.00000 0.00000 88 5 H 1S -0.00002 0.00006 -0.00025 0.00003 0.00001 89 2S -0.00018 0.00040 -0.00099 0.00007 0.00002 90 3S -0.00035 0.00054 -0.00078 -0.00003 -0.00001 91 4PX -0.00000 0.00000 -0.00001 -0.00000 0.00000 92 4PY 0.00000 0.00000 -0.00000 0.00000 0.00000 93 4PZ -0.00001 -0.00005 0.00002 0.00000 0.00000 94 6 H 1S -0.00002 0.00006 -0.00025 0.00003 0.00001 95 2S -0.00018 0.00040 -0.00099 0.00007 0.00002 96 3S -0.00035 0.00054 -0.00078 -0.00003 -0.00001 97 4PX -0.00000 0.00000 -0.00001 -0.00000 0.00000 98 4PY 0.00000 0.00000 -0.00000 0.00000 0.00000 99 4PZ -0.00001 -0.00005 0.00002 0.00000 0.00000 71 72 73 74 75 71 5PZ 0.00072 72 6D 0 0.00000 0.00173 73 6D+1 0.00000 0.00000 0.00104 74 6D-1 0.00000 0.00000 0.00000 0.00104 75 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 76 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 77 7D 0 0.00000 0.00060 0.00000 0.00000 -0.00000 78 7D+1 0.00000 0.00000 0.00060 -0.00000 0.00000 79 7D-1 0.00000 0.00000 -0.00000 0.00060 0.00000 80 7D+2 0.00000 -0.00000 0.00000 0.00000 -0.00000 81 7D-2 0.00000 -0.00000 0.00000 0.00000 -0.00000 82 4 H 1S -0.00020 0.00000 0.00000 -0.00000 0.00000 83 2S -0.00069 0.00000 -0.00000 -0.00000 0.00000 84 3S -0.00016 0.00000 0.00000 -0.00001 0.00000 85 4PX 0.00000 -0.00000 0.00000 0.00000 0.00000 86 4PY -0.00001 0.00000 -0.00000 -0.00000 0.00000 87 4PZ 0.00001 -0.00000 -0.00000 -0.00000 0.00000 88 5 H 1S -0.00020 0.00000 -0.00000 -0.00000 0.00000 89 2S -0.00069 0.00000 -0.00000 -0.00000 0.00000 90 3S -0.00016 0.00000 -0.00001 -0.00000 0.00000 91 4PX -0.00001 0.00000 -0.00000 -0.00000 -0.00000 92 4PY -0.00000 0.00000 -0.00000 0.00000 -0.00000 93 4PZ 0.00001 -0.00000 -0.00000 -0.00000 0.00000 94 6 H 1S -0.00020 0.00000 -0.00000 -0.00000 0.00000 95 2S -0.00069 0.00000 -0.00000 -0.00000 0.00000 96 3S -0.00016 0.00000 -0.00001 -0.00000 0.00000 97 4PX -0.00001 0.00000 -0.00000 -0.00000 -0.00000 98 4PY -0.00000 0.00000 -0.00000 0.00000 -0.00000 99 4PZ 0.00001 -0.00000 -0.00000 -0.00000 0.00000 76 77 78 79 80 76 6D-2 0.00000 77 7D 0 0.00000 0.00106 78 7D+1 0.00000 0.00000 0.00168 79 7D-1 0.00000 0.00000 0.00000 0.00168 80 7D+2 0.00000 -0.00000 0.00000 0.00000 0.00000 81 7D-2 -0.00000 0.00000 0.00000 0.00000 -0.00000 82 4 H 1S 0.00000 0.00000 0.00000 -0.00000 -0.00000 83 2S 0.00000 0.00001 -0.00000 -0.00002 -0.00000 84 3S 0.00000 0.00002 -0.00000 -0.00012 -0.00000 85 4PX -0.00000 -0.00000 0.00000 -0.00000 0.00000 86 4PY 0.00000 -0.00000 0.00000 -0.00000 0.00000 87 4PZ 0.00000 -0.00000 0.00000 -0.00000 -0.00000 88 5 H 1S 0.00000 0.00000 -0.00000 -0.00000 -0.00000 89 2S 0.00000 0.00001 -0.00002 -0.00001 -0.00000 90 3S 0.00000 0.00002 -0.00009 -0.00003 -0.00000 91 4PX 0.00000 -0.00000 -0.00000 -0.00000 0.00000 92 4PY -0.00000 -0.00000 -0.00000 0.00000 0.00000 93 4PZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 94 6 H 1S 0.00000 0.00000 -0.00000 -0.00000 -0.00000 95 2S 0.00000 0.00001 -0.00002 -0.00001 -0.00000 96 3S 0.00000 0.00002 -0.00009 -0.00003 -0.00000 97 4PX 0.00000 -0.00000 -0.00000 -0.00000 0.00000 98 4PY -0.00000 -0.00000 -0.00000 0.00000 0.00000 99 4PZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 81 82 83 84 85 81 7D-2 0.00000 82 4 H 1S 0.00000 0.08288 83 2S 0.00000 0.08203 0.16415 84 3S 0.00000 0.01290 0.04070 0.02199 85 4PX 0.00000 0.00000 0.00000 0.00000 0.00030 86 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 5 H 1S -0.00000 -0.00001 -0.00063 -0.00200 0.00003 89 2S -0.00000 -0.00063 -0.00472 -0.00773 0.00031 90 3S -0.00000 -0.00200 -0.00773 -0.00600 0.00012 91 4PX -0.00000 -0.00001 -0.00014 -0.00015 0.00000 92 4PY 0.00000 0.00005 0.00049 0.00009 0.00002 93 4PZ -0.00000 0.00000 0.00000 0.00000 0.00000 94 6 H 1S -0.00000 -0.00001 -0.00063 -0.00200 0.00003 95 2S -0.00000 -0.00063 -0.00472 -0.00773 0.00031 96 3S -0.00000 -0.00200 -0.00773 -0.00600 0.00012 97 4PX -0.00000 -0.00001 -0.00014 -0.00015 0.00000 98 4PY 0.00000 0.00005 0.00049 0.00009 0.00002 99 4PZ -0.00000 0.00000 0.00000 0.00000 0.00000 86 87 88 89 90 86 4PY 0.00139 87 4PZ 0.00000 0.00037 88 5 H 1S 0.00001 0.00000 0.08288 89 2S 0.00004 0.00000 0.08203 0.16415 90 3S -0.00019 0.00000 0.01290 0.04070 0.02199 91 4PX 0.00001 0.00000 0.00000 0.00000 0.00000 92 4PY 0.00004 0.00000 0.00000 0.00000 0.00000 93 4PZ 0.00000 -0.00000 0.00000 0.00000 0.00000 94 6 H 1S 0.00001 0.00000 -0.00001 -0.00063 -0.00200 95 2S 0.00004 0.00000 -0.00063 -0.00472 -0.00773 96 3S -0.00019 0.00000 -0.00200 -0.00773 -0.00600 97 4PX 0.00001 0.00000 0.00004 0.00035 -0.00006 98 4PY 0.00004 0.00000 0.00000 0.00000 0.00000 99 4PZ 0.00000 -0.00000 0.00000 0.00000 0.00000 91 92 93 94 95 91 4PX 0.00112 92 4PY -0.00000 0.00057 93 4PZ 0.00000 0.00000 0.00037 94 6 H 1S 0.00004 0.00000 0.00000 0.08288 95 2S 0.00035 0.00000 0.00000 0.08203 0.16415 96 3S -0.00006 0.00000 0.00000 0.01290 0.04070 97 4PX 0.00007 -0.00000 0.00000 0.00000 0.00000 98 4PY 0.00000 -0.00000 0.00000 0.00000 0.00000 99 4PZ 0.00000 0.00000 -0.00000 0.00000 0.00000 96 97 98 99 96 3S 0.02199 97 4PX 0.00000 0.00112 98 4PY 0.00000 0.00000 0.00057 99 4PZ 0.00000 0.00000 0.00000 0.00037 Gross orbital populations: 1 1 1 C 1S 1.10323 2 2S 0.88517 3 2PX 0.23902 4 2PY 0.23902 5 2PZ 0.17661 6 3S 0.74746 7 3PX 0.52270 8 3PY 0.52270 9 3PZ 0.40827 10 4S 0.43636 11 4PX 0.31270 12 4PY 0.31270 13 4PZ 0.16496 14 5S 0.04123 15 5PX 0.01419 16 5PY 0.01419 17 5PZ -0.00441 18 6D 0 0.00643 19 6D+1 0.00273 20 6D-1 0.00273 21 6D+2 0.00237 22 6D-2 0.00237 23 7D 0 0.01349 24 7D+1 0.02656 25 7D-1 0.02656 26 7D+2 0.00183 27 7D-2 0.00183 28 2 N 1S 1.09449 29 2S 0.89645 30 2PX 0.26696 31 2PY 0.26696 32 2PZ 0.28413 33 3S 0.88003 34 3PX 0.59737 35 3PY 0.59737 36 3PZ 0.59363 37 4S 0.53866 38 4PX 0.43971 39 4PY 0.43971 40 4PZ 0.09205 41 5S -0.11380 42 5PX 0.01453 43 5PY 0.01453 44 5PZ -0.08071 45 6D 0 0.00269 46 6D+1 0.00153 47 6D-1 0.00153 48 6D+2 0.00000 49 6D-2 0.00000 50 7D 0 0.00308 51 7D+1 0.02219 52 7D-1 0.02219 53 7D+2 0.00013 54 7D-2 0.00013 55 3 C 1S 1.10461 56 2S 0.88322 57 2PX 0.12934 58 2PY 0.12934 59 2PZ 0.29208 60 3S 0.91921 61 3PX 0.29703 62 3PY 0.29703 63 3PZ 0.53585 64 4S 0.96086 65 4PX 0.17252 66 4PY 0.17252 67 4PZ 0.17076 68 5S 0.19015 69 5PX 0.00707 70 5PY 0.00707 71 5PZ -0.00627 72 6D 0 0.01173 73 6D+1 0.00706 74 6D-1 0.00706 75 6D+2 0.00000 76 6D-2 0.00000 77 7D 0 0.00898 78 7D+1 0.02416 79 7D-1 0.02416 80 7D+2 -0.00000 81 7D-2 -0.00000 82 4 H 1S 0.27832 83 2S 0.48542 84 3S 0.06451 85 4PX 0.00497 86 4PY 0.01469 87 4PZ 0.00406 88 5 H 1S 0.27832 89 2S 0.48542 90 3S 0.06451 91 4PX 0.01226 92 4PY 0.00740 93 4PZ 0.00406 94 6 H 1S 0.27832 95 2S 0.48542 96 3S 0.06451 97 4PX 0.01226 98 4PY 0.00740 99 4PZ 0.00406 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.760569 0.322930 -0.089828 0.409781 0.409781 0.409781 2 N 0.322930 6.255415 0.397050 -0.033290 -0.033291 -0.033291 3 C -0.089828 0.397050 6.054628 -0.005432 -0.005432 -0.005432 4 H 0.409781 -0.033290 -0.005432 0.542334 -0.030711 -0.030711 5 H 0.409781 -0.033291 -0.005432 -0.030711 0.542334 -0.030711 6 H 0.409781 -0.033291 -0.005432 -0.030711 -0.030711 0.542334 Mulliken charges: 1 1 C -0.223013 2 N 0.124477 3 C -0.345553 4 H 0.148030 5 H 0.148030 6 H 0.148030 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.221076 2 N 0.124477 3 C -0.345553 Electronic spatial extent (au): = 153.3662 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= -3.9319 Tot= 3.9319 Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.0568 YY= -18.0568 ZZ= -21.8192 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2541 YY= 1.2541 ZZ= -2.5083 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.7990 ZZZ= -20.9196 XYY= -0.0000 XXY= -0.7990 XXZ= -3.5126 XZZ= -0.0000 YZZ= 0.0000 YYZ= -3.5126 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25.7867 YYYY= -25.7867 ZZZZ= -201.1256 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -1.2308 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -8.5956 XXZZ= -32.7950 YYZZ= -32.7950 XXYZ= 1.2308 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.012349663128D+01 E-N=-4.288252902555D+02 KE= 1.322184869909D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.353600 22.044712 2 O -10.249374 15.956021 3 O -10.206164 15.954903 4 O -0.965058 2.184951 5 O -0.783455 1.711765 6 O -0.565788 1.620238 7 O -0.486314 1.082004 8 O -0.486314 1.082004 9 O -0.349391 1.478314 10 O -0.349391 1.478314 11 O -0.311854 1.516016 12 V -0.008261 0.358468 13 V 0.006971 0.979795 14 V 0.006971 0.979796 15 V 0.035329 0.271386 16 V 0.048026 0.507281 17 V 0.048026 0.507279 18 V 0.070368 0.317158 19 V 0.097531 0.431424 20 V 0.097531 0.431423 21 V 0.116761 0.271840 22 V 0.145641 0.833543 23 V 0.145642 0.833544 24 V 0.173648 1.761042 25 V 0.196505 0.835061 26 V 0.201247 0.504143 27 V 0.201247 0.504144 28 V 0.243301 0.635303 29 V 0.313761 0.730843 30 V 0.391851 1.189021 31 V 0.397022 0.828338 32 V 0.397022 0.828338 33 V 0.464262 1.288899 34 V 0.516719 1.670013 35 V 0.516719 1.670012 36 V 0.588488 1.524451 37 V 0.588489 1.524452 38 V 0.647915 1.161685 39 V 0.647915 1.161685 40 V 0.648171 1.761287 41 V 0.680776 1.384242 42 V 0.680776 1.384241 43 V 0.780497 2.405865 44 V 0.832519 2.224236 45 V 0.865859 1.946609 46 V 0.865860 1.946608 47 V 0.934968 1.572071 48 V 0.934968 1.572070 49 V 0.968186 2.526941 50 V 1.099591 2.125788 51 V 1.127628 1.640345 52 V 1.127628 1.640345 53 V 1.220672 2.914993 54 V 1.261092 2.572025 55 V 1.273092 1.943988 56 V 1.273093 1.943988 57 V 1.406331 2.086367 58 V 1.446547 3.321569 59 V 1.537401 2.470799 60 V 1.537401 2.470799 61 V 1.779895 2.637200 62 V 1.779895 2.637200 63 V 1.851390 2.592498 64 V 2.132386 3.958595 65 V 2.132386 3.958595 66 V 2.242591 4.089342 67 V 2.335338 3.074092 68 V 2.335338 3.074092 69 V 2.440646 4.498410 70 V 2.592877 3.937704 71 V 2.592877 3.937704 72 V 2.796471 6.254835 73 V 2.796471 6.254835 74 V 2.834066 4.517668 75 V 3.084654 5.829444 76 V 3.084655 5.829444 77 V 3.262035 4.916554 78 V 3.262035 4.916554 79 V 3.309544 6.750582 80 V 3.350607 5.169825 81 V 3.350607 5.169825 82 V 3.486337 6.106423 83 V 3.550988 6.016458 84 V 3.550988 6.016458 85 V 3.784819 7.367165 86 V 3.992059 8.284615 87 V 3.992059 8.284615 88 V 4.116615 6.464787 89 V 4.196709 6.349373 90 V 4.196709 6.349373 91 V 4.819847 7.272240 92 V 4.819847 7.272240 93 V 5.007282 9.516843 94 V 5.203917 7.701652 95 V 5.203917 7.701652 96 V 5.698605 8.564429 97 V 23.903478 60.359582 98 V 24.292366 60.623851 99 V 35.562873 88.977572 Total kinetic energy from orbitals= 1.322184869909D+02 Running external command "gaunbo7 R" input file "/scratch/webmo-1704971/385722/Gau-227807.EIn" output file "/scratch/webmo-1704971/385722/Gau-227807.EOu" message file "/scratch/webmo-1704971/385722/Gau-227807.EMs" fchk file "/scratch/webmo-1704971/385722/Gau-227807.EFC" mat. el file "/scratch/webmo-1704971/385722/Gau-227807.EUF" Writing WrtUnf unformatted file "/scratch/webmo-1704971/385722/Gau-227807.EUF" Gaussian matrix elements Version 2 NLab=11 Len12L=8 Len4L=8 Write SHELL TO ATOM MAP from file 0 offset 0 length 33 to matrix element file. Write SHELL TYPES from file 0 offset 0 length 33 to matrix element file. Write NUMBER OF PRIMITIVES PER SHELL from file 0 offset 0 length 33 to matrix element file. Write PRIMITIVE EXPONENTS from file 0 offset 0 length 60 to matrix element file. Write CONTRACTION COEFFICIENTS from file 0 offset 0 length 60 to matrix element file. Write P(S=P) CONTRACTION COEFFICIENTS from file 0 offset 0 length 60 to matrix element file. Write COORDINATES OF EACH SHELL from file 0 offset 0 length 99 to matrix element file. Write BONDS PER ATOM from file 0 offset 0 length 6 to matrix element file. Write BONDED ATOMS from file 0 offset 0 length 10 to matrix element file. Write BOND TYPES from file 0 offset 0 length 10 to matrix element file. Write ONIOM CHARGE/MULT from file 0 offset 0 length 32 to matrix element file. Write ONIOM ATOM LAYERS from file 0 offset 0 length 6 to matrix element file. Write ONIOM ATOM MODIFIERS from file 0 offset 0 length 6 to matrix element file. Write ONIOM ATOM TYPES from file 0 offset 0 length 6 to matrix element file. Write ONIOM LINK ATOMS from file 0 offset 0 length 6 to matrix element file. Write ONIOM LINK CHARGES from file 0 offset 0 length 6 to matrix element file. Write ONIOM LINK DISTANCES from file 0 offset 0 length 24 to matrix element file. Write SYMINF INTS from file 0 offset 0 length 26 to matrix element file. Write ROTTR TO SO from file 0 offset 0 length 12 to matrix element file. Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OPTIMIZATION FLAGS from file 0 offset 0 length 6 to matrix element file. Write INTEGER ISO from file 0 offset 0 length 6 to matrix element file. Write INTEGER SPIN from file 0 offset 0 length 6 to matrix element file. Write REAL ZEFFECTIVE from file 0 offset 0 length 6 to matrix element file. Write REAL QUADRUPOLEMOMENT from file 0 offset 0 length 6 to matrix element file. Write REAL GFACTOR from file 0 offset 0 length 6 to matrix element file. Write REAL ZNUCLEAR from file 0 offset 0 length 6 to matrix element file. Write MULLIKEN CHARGES from file 0 offset 0 length 6 to matrix element file. Write NUCLEAR GRADIENT from file 10584 offset 0 length 18 to matrix element file. Array NUCLEAR FORCE CONSTANTS on file 10585 does not exist. Write ELECTRIC DIPOLE MOMENT from file 0 offset 0 length 3 to matrix element file. Write NON-ADIABATIC COUPLING from file 10810 offset 0 length 18 to matrix element file. Write FINITE EM FIELD from file 10521 offset 0 length 35 to matrix element file. Write OVERLAP from file 10514 offset 0 length 4950 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 10515 offset 0 length 4950 to matrix element file. Write CORE HAMILTONIAN BETA from file 10515 offset 4950 length 4950 to matrix element file. Write KINETIC ENERGY from file 10516 offset 0 length 4950 to matrix element file. Write ORTHOGONAL BASIS from file 10685 offset 0 length 9801 to matrix element file. Write DIPOLE INTEGRALS from file 10518 offset 0 length 14850 to matrix element file. Array DIP VEL INTEGRALS on file 10572 does not exist. Array R X DEL INTEGRALS on file 10572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 length 99 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 length 9801 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 length 4950 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 length 4950 to matrix element file. Write ENERGY-WEIGHTED DENSITY from file 10571 offset 0 length 4950 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 0 offset 0 length 4950 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 7.0 *********************************** 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 ***************************** UW-Madison (S101551) **************************** (c) Copyright 1996-2020 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program [NBO 7.0.8 (11-Feb-2020)] as: NBO 7.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, P. Karafiloglou, C. R. Landis, and F. Weinhold, Theoretical Chemistry Institute, University of Wisconsin, Madison, WI (2018) /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: C2H3N acetoisonitrile NBO 7 NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.99998 -10.24923 2 C 1 s Val( 2s) 1.08208 -0.21360 3 C 1 s Ryd( 3s) 0.00216 0.83064 4 C 1 s Ryd( 4s) 0.00006 3.47309 5 C 1 s Ryd( 5s) 0.00000 20.09060 6 C 1 px Val( 2p) 1.21624 -0.14748 7 C 1 px Ryd( 3p) 0.00158 0.53697 8 C 1 px Ryd( 4p) 0.00001 1.18429 9 C 1 px Ryd( 5p) 0.00000 2.05943 10 C 1 py Val( 2p) 1.21624 -0.14748 11 C 1 py Ryd( 3p) 0.00158 0.53697 12 C 1 py Ryd( 4p) 0.00001 1.18429 13 C 1 py Ryd( 5p) 0.00000 2.05943 14 C 1 pz Val( 2p) 0.86064 -0.09458 15 C 1 pz Ryd( 3p) 0.00182 0.50400 16 C 1 pz Ryd( 4p) 0.00045 1.48539 17 C 1 pz Ryd( 5p) 0.00002 3.70020 18 C 1 dxy Ryd( 3d) 0.00102 1.97666 19 C 1 dxy Ryd( 4d) 0.00001 2.65300 20 C 1 dxz Ryd( 3d) 0.00084 1.87768 21 C 1 dxz Ryd( 4d) 0.00000 2.59335 22 C 1 dyz Ryd( 3d) 0.00084 1.87768 23 C 1 dyz Ryd( 4d) 0.00000 2.59335 24 C 1 dx2y2 Ryd( 3d) 0.00102 1.97666 25 C 1 dx2y2 Ryd( 4d) 0.00001 2.65300 26 C 1 dz2 Ryd( 3d) 0.00202 2.38072 27 C 1 dz2 Ryd( 4d) 0.00004 2.96833 28 N 2 s Cor( 1s) 1.99999 -14.35354 29 N 2 s Val( 2s) 1.24844 -0.40004 30 N 2 s Ryd( 3s) 0.00281 1.25194 31 N 2 s Ryd( 4s) 0.00014 5.31112 32 N 2 s Ryd( 5s) 0.00000 30.65834 33 N 2 px Val( 2p) 1.45257 -0.24920 34 N 2 px Ryd( 3p) 0.00190 0.50082 35 N 2 px Ryd( 4p) 0.00017 1.00706 36 N 2 px Ryd( 5p) 0.00001 3.57736 37 N 2 py Val( 2p) 1.45257 -0.24920 38 N 2 py Ryd( 3p) 0.00190 0.50082 39 N 2 py Ryd( 4p) 0.00017 1.00706 40 N 2 py Ryd( 5p) 0.00001 3.57736 41 N 2 pz Val( 2p) 1.35293 -0.22798 42 N 2 pz Ryd( 3p) 0.00754 1.30047 43 N 2 pz Ryd( 4p) 0.00045 3.83156 44 N 2 pz Ryd( 5p) 0.00004 4.84239 45 N 2 dxy Ryd( 3d) 0.00003 1.47641 46 N 2 dxy Ryd( 4d) 0.00000 4.41773 47 N 2 dxz Ryd( 3d) 0.00113 1.88163 48 N 2 dxz Ryd( 4d) 0.00002 4.85349 49 N 2 dyz Ryd( 3d) 0.00113 1.88163 50 N 2 dyz Ryd( 4d) 0.00002 4.85349 51 N 2 dx2y2 Ryd( 3d) 0.00003 1.47641 52 N 2 dx2y2 Ryd( 4d) 0.00000 4.41773 53 N 2 dz2 Ryd( 3d) 0.00260 3.23707 54 N 2 dz2 Ryd( 4d) 0.00001 5.53003 55 C 3 s Cor( 1s) 1.99998 -10.20572 56 C 3 s Val( 2s) 1.56680 -0.19971 57 C 3 s Ryd( 3s) 0.01072 0.90647 58 C 3 s Ryd( 5s) 0.00003 8.40990 59 C 3 s Ryd( 4s) 0.00000 7.16199 60 C 3 px Val( 2p) 0.54993 -0.04456 61 C 3 px Ryd( 3p) 0.00032 0.68787 62 C 3 px Ryd( 4p) 0.00002 1.49384 63 C 3 px Ryd( 5p) 0.00001 1.33956 64 C 3 py Val( 2p) 0.54993 -0.04456 65 C 3 py Ryd( 3p) 0.00032 0.68787 66 C 3 py Ryd( 4p) 0.00002 1.49384 67 C 3 py Ryd( 5p) 0.00001 1.33956 68 C 3 pz Val( 2p) 1.04992 0.11430 69 C 3 pz Ryd( 3p) 0.00505 0.72939 70 C 3 pz Ryd( 4p) 0.00018 2.32871 71 C 3 pz Ryd( 5p) 0.00004 3.22032 72 C 3 dxy Ryd( 3d) 0.00000 1.64979 73 C 3 dxy Ryd( 4d) 0.00000 2.37526 74 C 3 dxz Ryd( 3d) 0.00201 2.12731 75 C 3 dxz Ryd( 4d) 0.00000 2.53107 76 C 3 dyz Ryd( 3d) 0.00201 2.12731 77 C 3 dyz Ryd( 4d) 0.00000 2.53107 78 C 3 dx2y2 Ryd( 3d) 0.00000 1.64979 79 C 3 dx2y2 Ryd( 4d) 0.00000 2.37526 80 C 3 dz2 Ryd( 3d) 0.00297 2.72028 81 C 3 dz2 Ryd( 4d) 0.00007 2.86370 82 H 4 s Val( 1s) 0.78020 0.00787 83 H 4 s Ryd( 2s) 0.00061 0.55984 84 H 4 s Ryd( 3s) 0.00007 2.19911 85 H 4 px Ryd( 2p) 0.00005 1.80816 86 H 4 py Ryd( 2p) 0.00043 2.40219 87 H 4 pz Ryd( 2p) 0.00008 1.95413 88 H 5 s Val( 1s) 0.78020 0.00787 89 H 5 s Ryd( 2s) 0.00061 0.55984 90 H 5 s Ryd( 3s) 0.00007 2.19911 91 H 5 px Ryd( 2p) 0.00034 2.25368 92 H 5 py Ryd( 2p) 0.00015 1.95667 93 H 5 pz Ryd( 2p) 0.00008 1.95413 94 H 6 s Val( 1s) 0.78020 0.00787 95 H 6 s Ryd( 2s) 0.00061 0.55984 96 H 6 s Ryd( 3s) 0.00007 2.19911 97 H 6 px Ryd( 2p) 0.00034 2.25368 98 H 6 py Ryd( 2p) 0.00015 1.95667 99 H 6 pz Ryd( 2p) 0.00008 1.95413 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.38869 1.99998 4.37520 0.01350 6.38869 N 2 -0.52662 1.99999 5.50652 0.02011 7.52662 C 3 0.25964 1.99998 3.71658 0.02379 5.74036 H 4 0.21856 0.00000 0.78020 0.00125 0.78144 H 5 0.21856 0.00000 0.78020 0.00125 0.78144 H 6 0.21856 0.00000 0.78020 0.00125 0.78144 ==================================================================== * Total * 0.00000 5.99996 15.93890 0.06114 22.00000 Natural Population --------------------------------------------------------- Core 5.99996 ( 99.9993% of 6) Valence 15.93890 ( 99.6181% of 16) Natural Minimal Basis 21.93886 ( 99.7221% of 22) Natural Rydberg Basis 0.06114 ( 0.2779% of 22) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.08)2p( 3.29)3d( 0.01) N 2 [core]2s( 1.25)2p( 4.26)3p( 0.01) C 3 [core]2s( 1.57)2p( 2.15)3s( 0.01)3p( 0.01)3d( 0.01) H 4 1s( 0.78) H 5 1s( 0.78) H 6 1s( 0.78) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 21.86501 0.13499 3 7 0 1 0 0 2 2 1.55 21.86501 0.13499 3 7 0 1 0 0 3 2 1.90 21.86501 0.13499 3 7 0 1 0 0 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 5.99996 ( 99.999% of 6) Valence Lewis 15.86505 ( 99.157% of 16) ================== ============================= Total Lewis 21.86501 ( 99.386% of 22) ----------------------------------------------------- Valence non-Lewis 0.11194 ( 0.509% of 22) Rydberg non-Lewis 0.02306 ( 0.105% of 22) ================== ============================= Total non-Lewis 0.13499 ( 0.614% of 22) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (1.99998) CR ( 1) C 1 s(100.00%) 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 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 2. (1.99999) CR ( 1) N 2 s(100.00%) 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 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 3. (1.99998) CR ( 1) C 3 s(100.00%) 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 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 4. (1.96982) LP ( 1) C 3 s( 69.48%)p 0.44( 30.48%)d 0.00( 0.05%) 0.0000 0.8332 0.0248 -0.0001 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5506 -0.0397 -0.0005 0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0207 0.0048 5. (1.99651) BD ( 1) C 1- N 2 ( 37.02%) 0.6085* C 1 s( 24.95%)p 3.00( 74.88%)d 0.01( 0.17%) 0.0000 0.4975 0.0452 -0.0022 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8641 -0.0451 -0.0056 -0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0414 0.0028 ( 62.98%) 0.7936* N 2 s( 45.15%)p 1.21( 54.80%)d 0.00( 0.04%) 0.0000 0.6715 0.0249 -0.0021 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7401 -0.0071 -0.0148 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0211 -0.0008 6. (1.97957) BD ( 1) C 1- H 4 ( 60.89%) 0.7803* C 1 s( 25.08%)p 2.98( 74.83%)d 0.00( 0.09%) 0.0000 0.5007 -0.0090 0.0003 0.0001 0.0000 0.0000 0.0000 0.0000 0.8159 0.0126 0.0013 0.0002 -0.2869 0.0046 0.0006 -0.0010 0.0000 0.0000 0.0000 0.0000 -0.0135 -0.0002 -0.0237 -0.0004 -0.0134 0.0003 ( 39.11%) 0.6253* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 -0.0021 -0.0001 0.0000 -0.0214 0.0081 7. (1.97957) BD ( 1) C 1- H 5 ( 60.89%) 0.7803* C 1 s( 25.08%)p 2.98( 74.83%)d 0.00( 0.09%) 0.0000 0.5007 -0.0090 0.0003 0.0001 0.7066 0.0109 0.0011 0.0002 -0.4080 -0.0063 -0.0006 -0.0001 -0.2869 0.0046 0.0006 -0.0010 -0.0205 -0.0004 -0.0117 -0.0002 0.0067 0.0001 0.0118 0.0002 -0.0134 0.0003 ( 39.11%) 0.6253* H 5 s( 99.95%)p 0.00( 0.05%) 0.9997 -0.0021 -0.0001 -0.0185 0.0107 0.0081 8. (1.97957) BD ( 1) C 1- H 6 ( 60.89%) 0.7803* C 1 s( 25.08%)p 2.98( 74.83%)d 0.00( 0.09%) 0.0000 0.5007 -0.0090 0.0003 0.0001 -0.7066 -0.0109 -0.0011 -0.0002 -0.4080 -0.0063 -0.0006 -0.0001 -0.2869 0.0046 0.0006 -0.0010 0.0205 0.0004 0.0117 0.0002 0.0067 0.0001 0.0118 0.0002 -0.0134 0.0003 ( 39.11%) 0.6253* H 6 s( 99.95%)p 0.00( 0.05%) 0.9997 -0.0021 -0.0001 0.0185 0.0107 0.0081 9. (1.99699) BD ( 1) N 2- C 3 ( 67.00%) 0.8185* N 2 s( 54.70%)p 0.83( 45.15%)d 0.00( 0.15%) 0.0000 0.7393 -0.0203 0.0010 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6714 -0.0277 0.0024 -0.0038 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0391 0.0008 ( 33.00%) 0.5745* C 3 s( 31.32%)p 2.18( 68.36%)d 0.01( 0.32%) 0.0000 0.5477 -0.1151 0.0009 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8252 -0.0517 -0.0013 -0.0060 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0565 0.0041 10. (1.98150) BD ( 2) N 2- C 3 ( 73.03%) 0.8546* N 2 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0071 -0.0066 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0014 -0.0006 0.0262 -0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ( 26.97%) 0.5193* C 3 s( 0.00%)p 1.00( 99.63%)d 0.00( 0.37%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9980 0.0178 0.0004 -0.0047 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0005 -0.0003 -0.0605 -0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.98150) BD ( 3) N 2- C 3 ( 73.03%) 0.8546* N 2 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0071 -0.0066 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0262 -0.0012 0.0014 -0.0006 0.0000 0.0000 ( 26.97%) 0.5193* C 3 s( 0.00%)p 1.00( 99.63%)d 0.00( 0.37%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9980 0.0178 0.0004 -0.0047 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0605 -0.0012 0.0005 -0.0003 0.0000 0.0000 ---------------- non-Lewis ---------------------------------------------------- 12. (0.02404) BD*( 1) C 1- N 2 ( 62.98%) 0.7936* C 1 s( 24.95%)p 3.00( 74.88%)d 0.01( 0.17%) 0.0000 -0.4975 -0.0452 0.0022 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8641 0.0451 0.0056 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0414 -0.0028 ( 37.02%) -0.6085* N 2 s( 45.15%)p 1.21( 54.80%)d 0.00( 0.04%) 0.0000 -0.6715 -0.0249 0.0021 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7401 0.0071 0.0148 -0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0211 0.0008 13. (0.01066) BD*( 1) C 1- H 4 ( 39.11%) 0.6253* C 1 s( 25.08%)p 2.98( 74.83%)d 0.00( 0.09%) 0.0000 -0.5007 0.0090 -0.0003 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.8159 -0.0126 -0.0013 -0.0002 0.2869 -0.0046 -0.0006 0.0010 0.0000 0.0000 0.0000 0.0000 0.0135 0.0002 0.0237 0.0004 0.0134 -0.0003 ( 60.89%) -0.7803* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 0.0021 0.0001 0.0000 0.0214 -0.0081 14. (0.01066) BD*( 1) C 1- H 5 ( 39.11%) 0.6253* C 1 s( 25.08%)p 2.98( 74.83%)d 0.00( 0.09%) 0.0000 -0.5007 0.0090 -0.0003 -0.0001 -0.7066 -0.0109 -0.0011 -0.0002 0.4080 0.0063 0.0006 0.0001 0.2869 -0.0046 -0.0006 0.0010 0.0205 0.0004 0.0117 0.0002 -0.0067 -0.0001 -0.0118 -0.0002 0.0134 -0.0003 ( 60.89%) -0.7803* H 5 s( 99.95%)p 0.00( 0.05%) -0.9997 0.0021 0.0001 0.0185 -0.0107 -0.0081 15. (0.01066) BD*( 1) C 1- H 6 ( 39.11%) 0.6253* C 1 s( 25.08%)p 2.98( 74.83%)d 0.00( 0.09%) 0.0000 -0.5007 0.0090 -0.0003 -0.0001 0.7066 0.0109 0.0011 0.0002 0.4080 0.0063 0.0006 0.0001 0.2869 -0.0046 -0.0006 0.0010 -0.0205 -0.0004 -0.0117 -0.0002 -0.0067 -0.0001 -0.0118 -0.0002 0.0134 -0.0003 ( 60.89%) -0.7803* H 6 s( 99.95%)p 0.00( 0.05%) -0.9997 0.0021 0.0001 -0.0185 -0.0107 -0.0081 16. (0.00757) BD*( 1) N 2- C 3 ( 33.00%) 0.5745* N 2 s( 54.70%)p 0.83( 45.15%)d 0.00( 0.15%) 0.0000 -0.7393 0.0203 -0.0010 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.6714 0.0277 -0.0024 0.0038 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0391 -0.0008 ( 67.00%) -0.8185* C 3 s( 31.32%)p 2.18( 68.36%)d 0.01( 0.32%) 0.0000 -0.5477 0.1151 -0.0009 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8252 0.0517 0.0013 0.0060 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0565 -0.0041 17. (0.02416) BD*( 2) N 2- C 3 ( 26.97%) 0.5193* N 2 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9996 -0.0071 0.0066 -0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0014 0.0006 -0.0262 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ( 73.03%) -0.8546* C 3 s( 0.00%)p 1.00( 99.63%)d 0.00( 0.37%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9980 -0.0178 -0.0004 0.0047 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0005 0.0003 0.0605 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (0.02416) BD*( 3) N 2- C 3 ( 26.97%) 0.5193* N 2 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9996 -0.0071 0.0066 -0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0262 0.0012 -0.0014 0.0006 0.0000 0.0000 ( 73.03%) -0.8546* C 3 s( 0.00%)p 1.00( 99.63%)d 0.00( 0.37%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9980 -0.0178 -0.0004 0.0047 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0605 0.0012 -0.0005 0.0003 0.0000 0.0000 19. (0.00197) RY ( 1) C 1 s( 0.00%)p 1.00( 70.37%)d 0.42( 29.63%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0225 0.8364 -0.0603 0.0025 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0272 -0.0860 -0.5364 0.0211 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (0.00197) RY ( 2) C 1 s( 0.00%)p 1.00( 70.37%)d 0.42( 29.63%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0225 0.8364 -0.0603 0.0025 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5364 0.0211 -0.0272 -0.0860 0.0000 0.0000 21. (0.00099) RY ( 3) C 1 s( 48.58%)p 0.85( 41.14%)d 0.21( 10.29%) 0.0000 -0.0118 0.6895 0.0974 0.0262 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0360 -0.2830 -0.5705 0.0672 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2524 0.1980 22. (0.00059) RY ( 4) C 1 s( 9.17%)p 9.57( 87.76%)d 0.34( 3.07%) 0.0000 0.0130 -0.0940 0.2870 -0.0167 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0469 0.8293 -0.4162 -0.1204 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1753 0.0012 23. (0.00000) RY ( 5) C 1 s( 74.99%)p 0.28( 20.84%)d 0.06( 4.17%) 24. (0.00000) RY ( 6) C 1 s( 14.04%)p 3.22( 45.16%)d 2.91( 40.80%) 25. (0.00000) RY ( 7) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 26. (0.00000) RY ( 8) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 27. (0.00000) RY ( 9) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 28. (0.00000) RY (10) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 29. (0.00000) RY (11) C 1 s( 54.16%)p 0.33( 18.07%)d 0.51( 27.78%) 30. (0.00000) RY (12) C 1 s( 46.48%)p 0.98( 45.46%)d 0.17( 8.06%) 31. (0.00000) RY (13) C 1 s( 0.00%)p 1.00( 0.19%)d99.99( 99.81%) 32. (0.00000) RY (14) C 1 s( 0.00%)p 1.00( 1.04%)d95.38( 98.96%) 33. (0.00000) RY (15) C 1 s( 0.00%)p 1.00( 28.48%)d 2.51( 71.52%) 34. (0.00000) RY (16) C 1 s( 0.00%)p 1.00( 0.03%)d99.99( 99.97%) 35. (0.00000) RY (17) C 1 s( 0.00%)p 1.00( 29.05%)d 2.44( 70.95%) 36. (0.00000) RY (18) C 1 s( 0.00%)p 1.00( 0.03%)d99.99( 99.97%) 37. (0.00000) RY (19) C 1 s( 0.00%)p 1.00( 0.14%)d99.99( 99.86%) 38. (0.00000) RY (20) C 1 s( 0.00%)p 1.00( 0.52%)d99.99( 99.48%) 39. (0.00000) RY (21) C 1 s( 42.20%)p 0.15( 6.23%)d 1.22( 51.58%) 40. (0.00000) RY (22) C 1 s( 10.20%)p 3.51( 35.77%)d 5.30( 54.03%) 41. (0.00762) RY ( 1) N 2 s( 15.15%)p 5.56( 84.25%)d 0.04( 0.60%) 0.0000 0.0267 0.3853 -0.0485 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0240 0.9091 0.1220 0.0243 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0764 0.0124 42. (0.00223) RY ( 2) N 2 s( 0.00%)p 1.00( 89.75%)d 0.11( 10.25%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0155 0.9165 -0.2298 -0.0667 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2862 0.0893 0.1075 -0.0322 0.0000 0.0000 43. (0.00223) RY ( 3) N 2 s( 0.00%)p 1.00( 89.75%)d 0.11( 10.25%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0155 0.9165 -0.2298 -0.0667 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1075 -0.0322 0.2862 0.0893 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 44. (0.00070) RY ( 4) N 2 s( 81.18%)p 0.18( 14.28%)d 0.06( 4.54%) 0.0000 -0.0011 0.8064 0.4019 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0253 -0.3222 -0.1493 0.1267 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2129 0.0024 45. (0.00001) RY ( 5) N 2 s( 4.01%)p 5.84( 23.41%)d18.10( 72.58%) 46. (0.00000) RY ( 6) N 2 s( 13.18%)p 4.23( 55.68%)d 2.36( 31.15%) 47. (0.00000) RY ( 7) N 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 48. (0.00000) RY ( 8) N 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 49. (0.00000) RY ( 9) N 2 s( 81.71%)p 0.12( 9.54%)d 0.11( 8.75%) 50. (0.00000) RY (10) N 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 51. (0.00000) RY (11) N 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 52. (0.00000) RY (12) N 2 s( 73.78%)p 0.29( 21.13%)d 0.07( 5.09%) 53. (0.00000) RY (13) N 2 s( 16.46%)p 1.57( 25.82%)d 3.51( 57.72%) 54. (0.00000) RY (14) N 2 s( 14.68%)p 4.49( 65.95%)d 1.32( 19.38%) 55. (0.00000) RY (15) N 2 s( 0.00%)p 1.00( 1.27%)d77.69( 98.73%) 56. (0.00000) RY (16) N 2 s( 0.00%)p 1.00( 0.11%)d99.99( 99.89%) 57. (0.00000) RY (17) N 2 s( 0.00%)p 1.00( 8.21%)d11.18( 91.79%) 58. (0.00000) RY (18) N 2 s( 0.00%)p 1.00( 0.72%)d99.99( 99.28%) 59. (0.00000) RY (19) N 2 s( 0.00%)p 1.00( 8.43%)d10.86( 91.57%) 60. (0.00000) RY (20) N 2 s( 0.00%)p 1.00( 0.74%)d99.99( 99.26%) 61. (0.00000) RY (21) N 2 s( 0.00%)p 1.00( 1.05%)d94.17( 98.95%) 62. (0.00000) RY (22) N 2 s( 0.00%)p 1.00( 0.09%)d99.99( 99.91%) 63. (0.00172) RY ( 1) C 3 s( 70.68%)p 0.40( 28.49%)d 0.01( 0.83%) 0.0000 0.0621 0.8372 0.0316 0.0316 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1003 0.4174 -0.3142 0.0432 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0232 -0.0881 64. (0.00023) RY ( 2) C 3 s( 0.00%)p 1.00( 98.55%)d 0.01( 1.45%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0197 0.9514 0.2755 0.0643 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0432 0.0423 -0.0473 -0.0926 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 65. (0.00023) RY ( 3) C 3 s( 0.00%)p 1.00( 98.55%)d 0.01( 1.45%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0197 0.9514 0.2755 0.0643 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0473 -0.0926 -0.0432 0.0423 0.0000 0.0000 66. (0.00005) RY ( 4) C 3 s( 52.91%)p 0.74( 39.29%)d 0.15( 7.80%) 67. (0.00001) RY ( 5) C 3 s( 22.00%)p 1.66( 36.63%)d 1.88( 41.37%) 68. (0.00000) RY ( 6) C 3 s( 34.78%)p 1.74( 60.59%)d 0.13( 4.63%) 69. (0.00000) RY ( 7) C 3 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 70. (0.00000) RY ( 8) C 3 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 71. (0.00000) RY ( 9) C 3 s( 55.68%)p 0.53( 29.28%)d 0.27( 15.04%) 72. (0.00000) RY (10) C 3 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 73. (0.00000) RY (11) C 3 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 74. (0.00000) RY (12) C 3 s( 15.51%)p 3.46( 53.72%)d 1.98( 30.77%) 75. (0.00000) RY (13) C 3 s( 0.00%)p 1.00( 0.18%)d99.99( 99.82%) 76. (0.00000) RY (14) C 3 s( 0.00%)p 1.00( 0.18%)d99.99( 99.82%) 77. (0.00000) RY (15) C 3 s( 0.00%)p 1.00( 0.59%)d99.99( 99.41%) 78. (0.00000) RY (16) C 3 s( 0.00%)p 1.00( 0.86%)d99.99( 99.14%) 79. (0.00000) RY (17) C 3 s( 0.00%)p 1.00( 0.59%)d99.99( 99.41%) 80. (0.00000) RY (18) C 3 s( 0.00%)p 1.00( 0.86%)d99.99( 99.14%) 81. (0.00000) RY (19) C 3 s( 0.00%)p 1.00( 0.18%)d99.99( 99.82%) 82. (0.00000) RY (20) C 3 s( 0.00%)p 1.00( 0.18%)d99.99( 99.82%) 83. (0.00000) RY (21) C 3 s( 26.75%)p 1.84( 49.17%)d 0.90( 24.08%) 84. (0.00000) RY (22) C 3 s( 20.90%)p 0.19( 3.99%)d 3.59( 75.11%) 85. (0.00062) RY ( 1) H 4 s( 97.84%)p 0.02( 2.16%) 0.0022 0.9891 0.0111 0.0000 -0.0463 -0.1395 86. (0.00010) RY ( 2) H 4 s( 63.30%)p 0.58( 36.70%) 87. (0.00005) RY ( 3) H 4 s( 0.00%)p 1.00(100.00%) 88. (0.00005) RY ( 4) H 4 s( 15.40%)p 5.49( 84.60%) 89. (0.00000) RY ( 5) H 4 s( 23.51%)p 3.25( 76.49%) 90. (0.00062) RY ( 1) H 5 s( 97.84%)p 0.02( 2.16%) 0.0022 0.9891 0.0111 -0.0401 0.0231 -0.1395 91. (0.00010) RY ( 2) H 5 s( 63.30%)p 0.58( 36.70%) 92. (0.00005) RY ( 3) H 5 s( 0.00%)p 1.00(100.00%) 93. (0.00005) RY ( 4) H 5 s( 15.40%)p 5.49( 84.60%) 94. (0.00000) RY ( 5) H 5 s( 23.51%)p 3.25( 76.49%) 95. (0.00062) RY ( 1) H 6 s( 97.84%)p 0.02( 2.16%) 0.0022 0.9891 0.0111 0.0401 0.0231 -0.1395 96. (0.00010) RY ( 2) H 6 s( 63.30%)p 0.58( 36.70%) 97. (0.00005) RY ( 3) H 6 s( 0.00%)p 1.00(100.00%) 98. (0.00005) RY ( 4) H 6 s( 15.40%)p 5.49( 84.60%) 99. (0.00000) RY ( 5) H 6 s( 23.51%)p 3.25( 76.49%) NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 4. LP ( 1) C 3 -- -- 0.0 0.0 -- -- -- -- 6. BD ( 1) C 1- H 4 109.7 90.0 108.5 90.0 1.2 -- -- -- 7. BD ( 1) C 1- H 5 109.7 330.0 108.5 330.0 1.2 -- -- -- 8. BD ( 1) C 1- H 6 109.7 210.0 108.5 210.0 1.2 -- -- -- 10. BD ( 2) N 2- C 3 0.0 0.0 89.0 180.0 89.0 93.1 180.0 86.9 11. BD ( 3) N 2- C 3 0.0 0.0 89.0 270.0 89.0 93.1 270.0 86.9 SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 4. LP ( 1) C 3 12. BD*( 1) C 1- N 2 10.97 0.67 0.077 4. LP ( 1) C 3 22. RY ( 4) C 1 0.52 1.05 0.021 4. LP ( 1) C 3 41. RY ( 1) N 2 8.29 1.71 0.106 5. BD ( 1) C 1- N 2 16. BD*( 1) N 2- C 3 1.58 1.62 0.045 5. BD ( 1) C 1- N 2 63. RY ( 1) C 3 1.84 2.26 0.058 6. BD ( 1) C 1- H 4 16. BD*( 1) N 2- C 3 2.17 1.40 0.049 6. BD ( 1) C 1- H 4 18. BD*( 3) N 2- C 3 4.68 0.61 0.048 6. BD ( 1) C 1- H 4 42. RY ( 2) N 2 0.91 1.12 0.029 7. BD ( 1) C 1- H 5 16. BD*( 1) N 2- C 3 2.17 1.40 0.049 7. BD ( 1) C 1- H 5 17. BD*( 2) N 2- C 3 3.51 0.61 0.041 7. BD ( 1) C 1- H 5 18. BD*( 3) N 2- C 3 1.17 0.61 0.024 7. BD ( 1) C 1- H 5 43. RY ( 3) N 2 0.69 1.12 0.025 8. BD ( 1) C 1- H 6 16. BD*( 1) N 2- C 3 2.17 1.40 0.049 8. BD ( 1) C 1- H 6 17. BD*( 2) N 2- C 3 3.51 0.61 0.041 8. BD ( 1) C 1- H 6 18. BD*( 3) N 2- C 3 1.17 0.61 0.024 8. BD ( 1) C 1- H 6 43. RY ( 3) N 2 0.69 1.12 0.025 9. BD ( 1) N 2- C 3 12. BD*( 1) C 1- N 2 2.35 1.21 0.048 9. BD ( 1) N 2- C 3 21. RY ( 3) C 1 1.76 3.14 0.066 10. BD ( 2) N 2- C 3 14. BD*( 1) C 1- H 5 3.12 0.73 0.043 10. BD ( 2) N 2- C 3 15. BD*( 1) C 1- H 6 3.12 0.73 0.043 10. BD ( 2) N 2- C 3 19. RY ( 1) C 1 1.67 1.18 0.040 11. BD ( 3) N 2- C 3 13. BD*( 1) C 1- H 4 4.16 0.73 0.049 11. BD ( 3) N 2- C 3 14. BD*( 1) C 1- H 5 1.04 0.73 0.025 11. BD ( 3) N 2- C 3 15. BD*( 1) C 1- H 6 1.04 0.73 0.025 11. BD ( 3) N 2- C 3 20. RY ( 2) C 1 1.67 1.18 0.040 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C2H3N) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.99998 -10.24923 2. CR ( 1) N 2 1.99999 -14.35354 3. CR ( 1) C 3 1.99998 -10.20572 4. LP ( 1) C 3 1.96982 -0.32426 12(v),41(v),22(r) 5. BD ( 1) C 1- N 2 1.99651 -0.74454 63(v),16(g) 6. BD ( 1) C 1- H 4 1.97957 -0.52252 18(v),16(v),42(v) 7. BD ( 1) C 1- H 5 1.97957 -0.52252 17(v),16(v),18(v),43(v) 8. BD ( 1) C 1- H 6 1.97957 -0.52252 17(v),16(v),18(v),43(v) 9. BD ( 1) N 2- C 3 1.99699 -0.86087 12(g),21(v) 10. BD ( 2) N 2- C 3 1.98150 -0.37293 14(v),15(v),19(v) 11. BD ( 3) N 2- C 3 1.98150 -0.37293 13(v),20(v),14(v),15(v) ------ non-Lewis ---------------------------------- 12. BD*( 1) C 1- N 2 0.02404 0.34693 13. BD*( 1) C 1- H 4 0.01066 0.35677 14. BD*( 1) C 1- H 5 0.01066 0.35677 15. BD*( 1) C 1- H 6 0.01066 0.35677 16. BD*( 1) N 2- C 3 0.00757 0.88026 17. BD*( 2) N 2- C 3 0.02416 0.08988 18. BD*( 3) N 2- C 3 0.02416 0.08988 19. RY ( 1) C 1 0.00197 0.80675 20. RY ( 2) C 1 0.00197 0.80675 21. RY ( 3) C 1 0.00099 2.27581 22. RY ( 4) C 1 0.00059 0.72306 23. RY ( 5) C 1 0.00000 2.10760 24. RY ( 6) C 1 0.00000 2.63768 25. RY ( 7) C 1 0.00000 1.20470 26. RY ( 8) C 1 0.00000 2.05967 27. RY ( 9) C 1 0.00000 1.20470 28. RY (10) C 1 0.00000 2.05967 29. RY (11) C 1 0.00000 11.30804 30. RY (12) C 1 0.00000 5.52802 31. RY (13) C 1 0.00000 1.97165 32. RY (14) C 1 0.00000 2.63163 33. RY (15) C 1 0.00000 1.58478 34. RY (16) C 1 0.00000 2.62045 35. RY (17) C 1 0.00000 1.58782 36. RY (18) C 1 0.00000 2.62043 37. RY (19) C 1 0.00000 1.96728 38. RY (20) C 1 0.00000 2.63299 39. RY (21) C 1 0.00000 7.96367 40. RY (22) C 1 0.00000 2.87282 41. RY ( 1) N 2 0.00762 1.38779 42. RY ( 2) N 2 0.00223 0.59479 43. RY ( 3) N 2 0.00223 0.59479 44. RY ( 4) N 2 0.00070 1.31351 45. RY ( 5) N 2 0.00001 4.91393 46. RY ( 6) N 2 0.00000 5.80752 47. RY ( 7) N 2 0.00000 1.12100 48. RY ( 8) N 2 0.00000 3.59238 49. RY ( 9) N 2 0.00000 27.07088 50. RY (10) N 2 0.00000 1.12100 51. RY (11) N 2 0.00000 3.59238 52. RY (12) N 2 0.00000 2.01755 53. RY (13) N 2 0.00000 3.68549 54. RY (14) N 2 0.00000 9.76515 55. RY (15) N 2 0.00000 1.46184 56. RY (16) N 2 0.00000 4.42156 57. RY (17) N 2 0.00000 1.76141 58. RY (18) N 2 0.00000 4.76047 59. RY (19) N 2 0.00000 1.75922 60. RY (20) N 2 0.00000 4.75903 61. RY (21) N 2 0.00000 1.46556 62. RY (22) N 2 0.00000 4.42147 63. RY ( 1) C 3 0.00172 1.51455 64. RY ( 2) C 3 0.00023 0.50924 65. RY ( 3) C 3 0.00023 0.50924 66. RY ( 4) C 3 0.00005 9.18737 67. RY ( 5) C 3 0.00001 4.60270 68. RY ( 6) C 3 0.00000 2.89858 69. RY ( 7) C 3 0.00000 1.69097 70. RY ( 8) C 3 0.00000 1.33940 71. RY ( 9) C 3 0.00000 3.64787 72. RY (10) C 3 0.00000 1.69097 73. RY (11) C 3 0.00000 1.33940 74. RY (12) C 3 0.00000 1.39531 75. RY (13) C 3 0.00000 1.64786 76. RY (14) C 3 0.00000 2.37619 77. RY (15) C 3 0.00000 2.12512 78. RY (16) C 3 0.00000 2.50629 79. RY (17) C 3 0.00000 2.12512 80. RY (18) C 3 0.00000 2.50629 81. RY (19) C 3 0.00000 1.64786 82. RY (20) C 3 0.00000 2.37619 83. RY (21) C 3 0.00000 0.88536 84. RY (22) C 3 0.00000 4.14164 85. RY ( 1) H 4 0.00062 0.59747 86. RY ( 2) H 4 0.00010 2.04462 87. RY ( 3) H 4 0.00005 1.80816 88. RY ( 4) H 4 0.00005 2.21431 89. RY ( 5) H 4 0.00000 2.25719 90. RY ( 1) H 5 0.00062 0.59747 91. RY ( 2) H 5 0.00010 2.04462 92. RY ( 3) H 5 0.00005 1.80816 93. RY ( 4) H 5 0.00005 2.21431 94. RY ( 5) H 5 0.00000 2.25719 95. RY ( 1) H 6 0.00062 0.59747 96. RY ( 2) H 6 0.00010 2.04462 97. RY ( 3) H 6 0.00005 1.80816 98. RY ( 4) H 6 0.00005 2.21431 99. RY ( 5) H 6 0.00000 2.25719 ------------------------------- Total Lewis 21.86501 ( 99.3864%) Valence non-Lewis 0.11194 ( 0.5088%) Rydberg non-Lewis 0.02306 ( 0.1048%) ------------------------------- Total unit 1 22.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 3 1 END BOND S 1 2 S 1 4 S 1 5 S 1 6 T 2 3 END $END NATURAL RESONANCE THEORY ANALYSIS: Parent structure threshold: 50% of leading weight Delocalization list threshold: 0.99999999999999 kcal/mol Maximum search cycles: 3 C3v symmetry, 6 symmetry operator(s), 6 unique atom permutation(s) 1 initial TOPO matrices: NLS = 1; NBI = 0; SYM = 0 cycle structures D(w) kmax CHOOSE ION E2 SYM dbmax dbrms ------------------------------------------------------------------------------ 1 1/1 0.03706318 1 1 0 9 0 3.000 1.612 2 9/14 0.03538838 9 25 0 0 0 0.121 0.079 QPNRT(9/14): D(0)=0.03706318; D(w)=0.03538838; dbmax=0.121; dbrms=0.079 Timing(sec): search=0.15; Gram matrix=0.01; minimize=0.00; other=0.11 Warning: resonance hybrid does not reflect the molecular symmetry TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 ---- --- --- --- --- --- --- 1. C 0 1 0 1 1 1 2. N 1 0 3 0 0 0 3. C 0 3 1 0 0 0 4. H 1 0 0 0 0 0 5. H 1 0 0 0 0 0 6. H 1 0 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1 82.70 2 2.79 C 1- N 2, ( C 1- H 4), ( N 2- C 3), C 3 3 2.70 C 1- N 2, ( C 1- H 4), ( N 2- C 3), H 4 4 2.60 ( C 1- N 2), N 2- C 3, C 1, ( C 3) 5 2.30 C 1- N 2, ( C 1- H 5), ( N 2- C 3), H 5 6 2.30 C 1- N 2, ( C 1- H 6), ( N 2- C 3), H 6 7 1.81 C 1- N 2, ( C 1- H 5), ( N 2- C 3), C 3 8 1.81 C 1- N 2, ( C 1- H 6), ( N 2- C 3), C 3 9 0.99 ( C 1- N 2), ( N 2- C 3), N 2, C 3 others 0.00 --------------------------------------------------------------------------- 100.00 * Total * Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 ---- ------ ------ ------ ------ ------ ------ 1. C t 0.0260 1.1012 0.0000 0.9451 0.9589 0.9589 c --- 0.7638 0.0000 0.7392 0.7500 0.7500 i --- 0.3374 0.0000 0.2059 0.2089 0.2089 2. N t 1.1012 0.0099 2.8790 0.0000 0.0000 0.0000 c 0.7638 --- 1.6599 0.0000 0.0000 0.0000 i 0.3374 --- 1.2191 0.0000 0.0000 0.0000 3. C t 0.0000 2.8790 1.0480 0.0000 0.0000 0.0000 c 0.0000 1.6599 --- 0.0000 0.0000 0.0000 i 0.0000 1.2191 --- 0.0000 0.0000 0.0000 4. H t 0.9451 0.0000 0.0000 0.0270 0.0000 0.0000 c 0.7392 0.0000 0.0000 --- 0.0000 0.0000 i 0.2059 0.0000 0.0000 --- 0.0000 0.0000 5. H t 0.9589 0.0000 0.0000 0.0000 0.0230 0.0000 c 0.7500 0.0000 0.0000 0.0000 --- 0.0000 i 0.2089 0.0000 0.0000 0.0000 --- 0.0000 6. H t 0.9589 0.0000 0.0000 0.0000 0.0000 0.0230 c 0.7500 0.0000 0.0000 0.0000 0.0000 --- i 0.2089 0.0000 0.0000 0.0000 0.0000 --- Natural Atomic Valencies and Electron Counts: Co- Electro- Electron Atom Valency Valency Valency Count ---- ------- ------- ------- ------- 1. C 3.9641 3.0029 0.9612 7.9802 2. N 3.9802 2.4237 1.5565 7.9802 3. C 2.8790 1.6599 1.2191 7.8540 4. H 0.9451 0.7392 0.2059 1.9442 5. H 0.9589 0.7500 0.2089 1.9638 6. H 0.9589 0.7500 0.2089 1.9638 $NRTSTR STR ! Wgt=82.70%; rhoNL=0.13499; D(0)=0.03706 LONE 3 1 END BOND S 1 2 S 1 4 S 1 5 S 1 6 T 2 3 END END STR ! Wgt=2.79%; rhoNL=2.01776; D(0)=0.14280 LONE 3 2 END BOND D 1 2 S 1 5 S 1 6 D 2 3 END END STR ! Wgt=2.70%; rhoNL=1.78922; D(0)=0.13447 LONE 3 1 4 1 END BOND D 1 2 S 1 5 S 1 6 D 2 3 END END STR ! Wgt=2.60%; rhoNL=1.38927; D(0)=0.11850 LONE 1 1 END BOND S 1 4 S 1 5 S 1 6 Q 2 3 END END STR ! Wgt=2.30%; rhoNL=1.81935; D(0)=0.13560 LONE 3 1 5 1 END BOND D 1 2 S 1 4 S 1 6 D 2 3 END END STR ! Wgt=2.30%; rhoNL=1.81935; D(0)=0.13560 LONE 3 1 6 1 END BOND D 1 2 S 1 4 S 1 5 D 2 3 END END STR ! Wgt=1.81%; rhoNL=2.04789; D(0)=0.14386 LONE 3 2 END BOND D 1 2 S 1 4 S 1 6 D 2 3 END END STR ! Wgt=1.81%; rhoNL=2.04789; D(0)=0.14386 LONE 3 2 END BOND D 1 2 S 1 4 S 1 5 D 2 3 END END $END NBO analysis completed in 0.42 CPU seconds (0 wall seconds) Maximum scratch memory used by NBO was 51244659 words (390.97 MB) Maximum scratch memory used by G16NBO was 23522 words (0.18 MB) Opening RunExU unformatted file "/scratch/webmo-1704971/385722/Gau-227807.EUF" Read unf file /scratch/webmo-1704971/385722/Gau-227807.EUF: Label Gaussian matrix elements IVers= 2 NLab= 2 Version=ES64L-G16RevC.01 Title C2H3N acetoisonitrile NBO 7 NAtoms= 6 NBasis= 99 NBsUse= 99 ICharg= 0 Multip= 1 NE= 22 Len12L=8 Len4L=8 IOpCl= 0 ICGU=111 GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2 NRI=1 N= 1000 NPA CHARGES NI= 0 NR= 1 NTot= 6 LenBuf= 4000 NRI=1 N= 6 Recovered energy= -132.760931512 dipole= -0.000000000000 -0.000000105106 -1.546909368972 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\RB3LYP\6-311+G(2d,p)\C2H3N1\ESSELMAN\11-Jun-20 26\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBO7Read)\\C2H3N ace toisonitrile NBO 7\\0,1\C,0,0.,0.,0.\N,0,0.,0.,1.422324\C,0,0.,0.,2.58 7588\H,0,-1.026121,0.,-0.367828\H,0,0.51306,0.888647,-0.367828\H,0,0.5 1306,-0.888647,-0.367828\\Version=ES64L-G16RevC.01\State=1-A\HF=-132.7 609315\RMSD=9.645e-09\Dipole=0.0000001,0.,-1.5469094\Quadrupole=0.9324 253,0.9324258,-1.8648511,0.,0.,0.\PG=C03 [C3(C1N1C1),X(H3)]\\@ The archive entry for this job was punched. THE DEATH-KNELL OF THE ATOM SO THE ATOMS IN TURN, WE NOW CLEARLY DISCERN, FLY TO BITS WITH THE UTMOST FACILITY; THEY WEND ON THEIR WAY, AND, IN SPLITTING, DISPLAY AN ABSOLUTE LACK OF STABILITY. SIR WM. RAMSAY, 1905 Job cpu time: 0 days 0 hours 0 minutes 42.5 seconds. Elapsed time: 0 days 0 hours 0 minutes 3.2 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Thu Jun 11 06:44:16 2026.