Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/86839/Gau-8754.inp" -scrdir="/home/scan-user-1/run/86839/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 8755. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 28-Jan-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6388549.cx1b/rwf ---------------------------------------------------------------------- # b3lyp/6-311g(d,p) pop=(nbo,full) geom=connectivity int=ultrafine scf =conver=9 ---------------------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=101,11=2,16=1,25=1,30=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=3,28=1,40=1/1,7; 99/5=1,9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.33111 -1.12417 -0.00006 C -0.98187 -0.7119 -0.00007 C -0.98187 0.7119 0.00001 C 0.33111 1.12417 0.00007 N 1.12093 0. 0.00004 H 2.12656 0. 0.00012 H 0.76348 -2.11144 -0.0001 H -1.84543 -1.35851 -0.00014 H -1.84542 1.35851 0.00001 H 0.76349 2.11144 0.00014 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.331105 -1.124165 -0.000055 2 6 0 -0.981871 -0.711896 -0.000071 3 6 0 -0.981869 0.711898 0.000006 4 6 0 0.331108 1.124165 0.000073 5 7 0 1.120926 -0.000002 0.000037 6 1 0 2.126556 -0.000003 0.000122 7 1 0 0.763482 -2.111442 -0.000103 8 1 0 -1.845425 -1.358505 -0.000141 9 1 0 -1.845421 1.358510 0.000007 10 1 0 0.763489 2.111440 0.000141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376180 0.000000 3 C 2.257217 1.423794 0.000000 4 C 2.248330 2.257218 1.376180 0.000000 5 N 1.373885 2.220033 2.220033 1.373886 0.000000 6 H 2.118345 3.188904 3.188904 2.118345 1.005630 7 H 1.077806 2.237183 3.319262 3.264368 2.141482 8 H 2.189109 1.078809 2.243278 3.301658 3.262632 9 H 3.301657 2.243279 1.078809 2.189109 3.262632 10 H 3.264368 3.319263 2.237184 1.077806 2.141483 6 7 8 9 10 6 H 0.000000 7 H 2.513194 0.000000 8 H 4.197876 2.715384 0.000000 9 H 4.197876 4.341306 2.717015 0.000000 10 H 2.513194 4.222882 4.341307 2.715385 0.000000 Stoichiometry C4H5N Framework group C1[X(C4H5N)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.331090 -1.124169 -0.000055 2 6 0 -0.981881 -0.711882 -0.000071 3 6 0 -0.981859 0.711912 0.000006 4 6 0 0.331123 1.124161 0.000073 5 7 0 1.120926 -0.000017 0.000037 6 1 0 2.126556 -0.000032 0.000122 7 1 0 0.763453 -2.111452 -0.000103 8 1 0 -1.845444 -1.358480 -0.000141 9 1 0 -1.845402 1.358535 0.000007 10 1 0 0.763518 2.111430 0.000141 --------------------------------------------------------------------- Rotational constants (GHZ): 9.1555547 9.0310219 4.5464310 Standard basis: 6-311G(d,p) (5D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 120 symmetry adapted basis functions of A symmetry. 120 basis functions, 200 primitive gaussians, 125 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 160.9545093592 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 5.87D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 ExpMin= 1.03D-01 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. Keep R1 ints in memory in canonical form, NReq=27424915. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -210.226081453 A.U. after 14 cycles NFock= 14 Conv=0.50D-09 -V/T= 2.0042 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.35312 -10.18428 -10.18426 -10.14802 -10.14759 Alpha occ. eigenvalues -- -0.97320 -0.76966 -0.71791 -0.58823 -0.56280 Alpha occ. eigenvalues -- -0.54296 -0.42889 -0.42245 -0.40408 -0.38791 Alpha occ. eigenvalues -- -0.37365 -0.24280 -0.21241 Alpha virt. eigenvalues -- 0.03654 0.03674 0.08015 0.08417 0.08861 Alpha virt. eigenvalues -- 0.10594 0.11692 0.22107 0.22137 0.25754 Alpha virt. eigenvalues -- 0.30003 0.30969 0.37250 0.41153 0.41185 Alpha virt. eigenvalues -- 0.41725 0.41843 0.45411 0.47083 0.48384 Alpha virt. eigenvalues -- 0.48421 0.55887 0.60563 0.60588 0.66044 Alpha virt. eigenvalues -- 0.66667 0.66969 0.67115 0.71338 0.74929 Alpha virt. eigenvalues -- 0.78314 0.80437 0.82148 0.93114 0.95546 Alpha virt. eigenvalues -- 0.96026 1.04337 1.09420 1.13089 1.13309 Alpha virt. eigenvalues -- 1.17625 1.18343 1.32174 1.46362 1.49177 Alpha virt. eigenvalues -- 1.54425 1.55686 1.55896 1.57772 1.61876 Alpha virt. eigenvalues -- 1.66811 1.67078 1.71184 1.77146 1.80057 Alpha virt. eigenvalues -- 1.82294 1.82607 1.88543 1.92418 1.95187 Alpha virt. eigenvalues -- 1.98351 1.99742 2.08386 2.13441 2.23430 Alpha virt. eigenvalues -- 2.29220 2.37541 2.42593 2.43829 2.49597 Alpha virt. eigenvalues -- 2.51278 2.54389 2.58719 2.61496 2.63076 Alpha virt. eigenvalues -- 2.65726 2.67240 2.70125 2.70644 2.74550 Alpha virt. eigenvalues -- 2.82622 2.85110 2.92988 2.99332 3.16641 Alpha virt. eigenvalues -- 3.28734 3.39429 3.41980 3.47995 3.53196 Alpha virt. eigenvalues -- 3.75790 3.76379 4.02514 4.07767 4.25596 Alpha virt. eigenvalues -- 4.90575 5.11363 23.65472 23.89256 24.13970 Alpha virt. eigenvalues -- 24.20519 35.57740 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.35312 -10.18428 -10.18426 -10.14802 -10.14759 1 1 C 1S 0.00000 -0.39789 0.39815 -0.00335 -0.00341 2 2S 0.00004 -0.32739 0.32769 -0.00252 -0.00265 3 2PX 0.00033 -0.00058 0.00059 -0.00066 -0.00046 4 2PY 0.00029 -0.00027 0.00016 0.00011 0.00020 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00036 -0.01380 0.01281 -0.00095 -0.00037 7 3PX -0.00099 0.00129 -0.00104 0.00309 0.00166 8 3PY -0.00056 0.00024 0.00026 -0.00066 -0.00075 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S 0.00495 0.00658 0.00055 0.00425 0.00608 11 4PX -0.00057 -0.00469 -0.00038 -0.00186 -0.00115 12 4PY 0.00396 0.00433 0.00243 0.00367 0.00317 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5D 0 0.00018 0.00141 -0.00161 0.00051 0.00061 15 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 5D+2 0.00042 -0.00019 -0.00020 -0.00133 -0.00054 18 5D-2 -0.00101 0.00122 -0.00104 0.00092 0.00085 19 2 C 1S -0.00001 -0.00331 0.00323 0.39793 0.39809 20 2S 0.00005 -0.00289 0.00291 0.32756 0.32747 21 2PX 0.00006 -0.00064 0.00061 -0.00011 -0.00015 22 2PY -0.00009 0.00030 -0.00013 0.00044 -0.00056 23 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 3S -0.00031 0.00027 -0.00060 0.01340 0.01388 25 3PX -0.00088 0.00296 -0.00309 0.00054 0.00068 26 3PY 0.00029 -0.00163 0.00029 -0.00190 0.00157 27 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 4S -0.00187 -0.00534 -0.00166 -0.00583 -0.01352 29 4PX -0.00121 -0.00306 -0.00043 -0.00289 -0.00667 30 4PY -0.00079 0.00009 -0.00033 -0.00132 -0.00593 31 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 5D 0 -0.00006 -0.00059 0.00058 -0.00104 -0.00187 33 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 34 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 35 5D+2 -0.00018 0.00176 -0.00099 0.00147 -0.00053 36 5D-2 0.00042 -0.00056 0.00099 0.00036 0.00089 37 3 C 1S -0.00001 0.00331 0.00323 0.39803 -0.39799 38 2S 0.00005 0.00289 0.00291 0.32765 -0.32738 39 2PX 0.00006 0.00064 0.00061 -0.00011 0.00015 40 2PY 0.00009 0.00030 0.00013 -0.00044 -0.00056 41 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 3S -0.00031 -0.00027 -0.00060 0.01340 -0.01388 43 3PX -0.00088 -0.00296 -0.00309 0.00054 -0.00068 44 3PY -0.00029 -0.00163 -0.00029 0.00190 0.00157 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4S -0.00187 0.00534 -0.00166 -0.00583 0.01352 47 4PX -0.00121 0.00306 -0.00043 -0.00289 0.00667 48 4PY 0.00079 0.00009 0.00033 0.00132 -0.00593 49 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 5D 0 -0.00006 0.00059 0.00058 -0.00105 0.00187 51 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 52 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 53 5D+2 -0.00018 -0.00176 -0.00099 0.00147 0.00053 54 5D-2 -0.00042 -0.00056 -0.00099 -0.00036 0.00089 55 4 C 1S 0.00000 0.39816 0.39789 -0.00335 0.00340 56 2S 0.00004 0.32761 0.32747 -0.00252 0.00265 57 2PX 0.00033 0.00058 0.00059 -0.00066 0.00046 58 2PY -0.00029 -0.00027 -0.00016 -0.00011 0.00020 59 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 3S 0.00036 0.01381 0.01280 -0.00095 0.00037 61 3PX -0.00099 -0.00129 -0.00104 0.00309 -0.00166 62 3PY 0.00056 0.00024 -0.00026 0.00066 -0.00075 63 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4S 0.00495 -0.00658 0.00055 0.00425 -0.00608 65 4PX -0.00057 0.00469 -0.00038 -0.00187 0.00115 66 4PY -0.00396 0.00432 -0.00244 -0.00368 0.00317 67 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 5D 0 0.00018 -0.00141 -0.00161 0.00051 -0.00061 69 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 70 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 71 5D+2 0.00042 0.00019 -0.00020 -0.00134 0.00054 72 5D-2 0.00101 0.00122 0.00104 -0.00092 0.00085 73 5 N 1S 0.55736 0.00000 -0.00007 0.00000 0.00000 74 2S 0.46566 0.00000 -0.00010 0.00004 0.00000 75 2PX 0.00017 0.00000 -0.00043 -0.00002 0.00000 76 2PY 0.00000 0.00036 0.00000 0.00000 -0.00007 77 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 78 3S 0.01614 0.00000 0.00136 0.00018 0.00000 79 3PX -0.00016 0.00000 0.00104 0.00029 0.00000 80 3PY 0.00000 -0.00037 0.00000 0.00000 0.00035 81 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 4S -0.01087 0.00000 -0.00580 -0.00473 0.00000 83 4PX 0.00549 0.00000 0.00461 0.00216 0.00000 84 4PY 0.00000 -0.00269 0.00000 0.00000 0.00175 85 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 5D 0 -0.00084 0.00000 0.00086 0.00018 0.00000 87 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 88 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 89 5D+2 0.00053 0.00000 0.00025 0.00038 0.00000 90 5D-2 0.00000 0.00081 0.00000 0.00000 -0.00017 91 6 H 1S 0.00000 0.00000 0.00010 -0.00009 0.00000 92 2S -0.00345 0.00000 -0.00182 -0.00025 0.00000 93 3S 0.00018 0.00000 -0.00048 -0.00027 0.00000 94 4PX 0.00197 0.00000 0.00035 0.00006 0.00000 95 4PY 0.00000 0.00019 0.00000 0.00000 -0.00020 96 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 7 H 1S -0.00022 -0.00020 -0.00011 -0.00020 0.00000 98 2S 0.00050 0.00452 -0.00223 0.00031 0.00006 99 3S 0.00078 0.00019 0.00193 0.00127 0.00074 100 4PX -0.00014 -0.00055 0.00061 0.00025 0.00013 101 4PY -0.00025 0.00193 -0.00171 -0.00022 -0.00007 102 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 8 H 1S -0.00008 0.00001 -0.00015 0.00009 0.00025 104 2S -0.00055 0.00030 -0.00097 -0.00391 -0.00422 105 3S -0.00018 -0.00065 0.00041 0.00085 -0.00074 106 4PX -0.00017 0.00029 -0.00051 -0.00158 -0.00147 107 4PY -0.00013 -0.00002 -0.00027 -0.00137 -0.00094 108 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 9 H 1S -0.00008 -0.00001 -0.00015 0.00009 -0.00025 110 2S -0.00055 -0.00030 -0.00097 -0.00391 0.00422 111 3S -0.00018 0.00065 0.00041 0.00085 0.00074 112 4PX -0.00017 -0.00030 -0.00051 -0.00158 0.00147 113 4PY 0.00013 -0.00002 0.00027 0.00137 -0.00094 114 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 10 H 1S -0.00022 0.00020 -0.00011 -0.00020 0.00000 116 2S 0.00050 -0.00452 -0.00223 0.00031 -0.00006 117 3S 0.00078 -0.00019 0.00193 0.00127 -0.00074 118 4PX -0.00014 0.00055 0.00061 0.00025 -0.00013 119 4PY 0.00025 0.00193 0.00171 0.00022 -0.00007 120 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -0.97320 -0.76966 -0.71791 -0.58823 -0.56280 1 1 C 1S -0.04811 -0.02169 -0.07615 0.03388 -0.01423 2 2S -0.07394 -0.03375 -0.11815 0.05315 -0.02225 3 2PX 0.01447 -0.05974 -0.00177 -0.00607 0.10438 4 2PY 0.04556 0.00391 0.00763 -0.02667 0.01397 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.19186 0.09042 0.31774 -0.14687 0.06248 7 3PX 0.02291 -0.08856 0.00069 -0.01114 0.14685 8 3PY 0.06664 0.00302 0.01240 -0.03836 0.02115 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 10 4S 0.02953 0.02422 0.15506 -0.07909 0.02235 11 4PX 0.01126 -0.01411 -0.00763 -0.00346 0.05597 12 4PY -0.02121 -0.01589 0.00084 -0.00232 -0.00310 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5D 0 -0.01234 -0.00381 -0.01004 0.00556 -0.00337 15 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 5D+2 -0.00739 0.00163 0.00550 0.01626 -0.00645 18 5D-2 0.00866 -0.01784 0.00203 0.00109 0.00914 19 2 C 1S -0.02458 -0.07067 -0.03768 -0.04157 0.05584 20 2S -0.03775 -0.10922 -0.05822 -0.06484 0.08739 21 2PX 0.02199 0.02149 0.03290 -0.06766 0.00384 22 2PY 0.01023 0.02819 -0.03200 0.02179 0.05831 23 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 3S 0.09602 0.28525 0.15300 0.17473 -0.23536 25 3PX 0.03467 0.02851 0.04709 -0.09512 0.00507 26 3PY 0.01342 0.04264 -0.04787 0.03571 0.08241 27 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 28 4S 0.05081 0.14506 0.08404 0.11784 -0.14788 29 4PX 0.01539 0.01459 0.01738 -0.03810 0.00506 30 4PY 0.00700 0.01397 -0.00635 0.00932 0.03576 31 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 5D 0 -0.00635 -0.01138 -0.00437 -0.00241 0.00500 33 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 34 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 35 5D+2 0.00345 -0.00465 0.01122 -0.00993 -0.00677 36 5D-2 0.00205 0.00232 -0.00559 -0.00103 -0.00093 37 3 C 1S -0.02458 -0.07067 0.03768 -0.04157 -0.05584 38 2S -0.03775 -0.10922 0.05822 -0.06483 -0.08739 39 2PX 0.02199 0.02149 -0.03290 -0.06766 -0.00384 40 2PY -0.01023 -0.02819 -0.03200 -0.02179 0.05831 41 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 3S 0.09602 0.28525 -0.15300 0.17473 0.23536 43 3PX 0.03467 0.02851 -0.04709 -0.09512 -0.00507 44 3PY -0.01342 -0.04264 -0.04787 -0.03571 0.08241 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4S 0.05081 0.14506 -0.08404 0.11784 0.14788 47 4PX 0.01539 0.01459 -0.01738 -0.03810 -0.00506 48 4PY -0.00700 -0.01397 -0.00635 -0.00932 0.03576 49 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 5D 0 -0.00635 -0.01138 0.00437 -0.00241 -0.00500 51 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 52 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 53 5D+2 0.00345 -0.00465 -0.01122 -0.00993 0.00677 54 5D-2 -0.00205 -0.00232 -0.00559 0.00103 -0.00093 55 4 C 1S -0.04811 -0.02169 0.07615 0.03388 0.01423 56 2S -0.07394 -0.03375 0.11815 0.05315 0.02225 57 2PX 0.01447 -0.05974 0.00177 -0.00607 -0.10438 58 2PY -0.04556 -0.00391 0.00763 0.02667 0.01397 59 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 3S 0.19186 0.09042 -0.31774 -0.14687 -0.06248 61 3PX 0.02290 -0.08855 -0.00069 -0.01114 -0.14685 62 3PY -0.06664 -0.00301 0.01240 0.03836 0.02116 63 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4S 0.02953 0.02422 -0.15506 -0.07909 -0.02236 65 4PX 0.01126 -0.01411 0.00763 -0.00346 -0.05597 66 4PY 0.02121 0.01590 0.00084 0.00232 -0.00310 67 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 5D 0 -0.01234 -0.00381 0.01004 0.00556 0.00337 69 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 70 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 71 5D+2 -0.00739 0.00163 -0.00550 0.01626 0.00645 72 5D-2 -0.00866 0.01784 0.00203 -0.00110 0.00914 73 5 N 1S -0.09736 0.05469 0.00000 -0.01656 0.00000 74 2S -0.15293 0.08667 0.00000 -0.02632 0.00000 75 2PX -0.02730 -0.05877 0.00000 0.16154 0.00000 76 2PY 0.00000 0.00000 -0.10341 0.00000 -0.12760 77 2PZ 0.00000 0.00000 -0.00001 0.00001 -0.00001 78 3S 0.41897 -0.24825 0.00000 0.07423 0.00000 79 3PX -0.04146 -0.08699 0.00000 0.23456 0.00000 80 3PY 0.00000 0.00000 -0.15406 0.00000 -0.18718 81 3PZ 0.00000 -0.00001 -0.00001 0.00002 -0.00001 82 4S 0.29294 -0.16170 0.00000 0.06208 0.00000 83 4PX -0.04244 -0.05837 0.00000 0.14262 0.00000 84 4PY 0.00000 0.00000 -0.08458 0.00000 -0.12662 85 4PZ 0.00000 0.00000 0.00000 0.00001 -0.00001 86 5D 0 -0.01280 0.00239 0.00000 -0.00047 0.00000 87 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 88 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 89 5D+2 0.00137 0.00093 0.00000 0.00956 0.00000 90 5D-2 0.00000 0.00000 0.01380 0.00000 0.00600 91 6 H 1S 0.05774 -0.08366 0.00000 0.13754 0.00000 92 2S 0.06314 -0.07925 0.00000 0.16039 0.00000 93 3S 0.00117 -0.00642 0.00000 0.04466 0.00000 94 4PX -0.01494 0.01512 0.00000 -0.01756 0.00000 95 4PY 0.00000 0.00000 -0.00547 0.00000 -0.00808 96 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 7 H 1S 0.01457 0.00341 0.05779 -0.01964 0.03304 98 2S 0.00944 -0.00108 0.07078 -0.02305 0.04166 99 3S -0.01002 -0.00640 0.00783 -0.00167 0.01139 100 4PX 0.00062 -0.00174 -0.00461 -0.00079 0.00277 101 4PY 0.00328 -0.00235 0.01008 -0.00159 0.00607 102 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 8 H 1S 0.00475 0.03538 0.02588 0.06484 -0.08008 104 2S 0.00782 0.04315 0.03263 0.08098 -0.10275 105 3S -0.00037 0.00167 0.00368 0.01587 -0.02349 106 4PX 0.00097 0.00514 0.00572 0.00735 -0.01125 107 4PY 0.00051 0.00484 0.00109 0.00890 -0.00542 108 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 9 H 1S 0.00475 0.03538 -0.02588 0.06484 0.08008 110 2S 0.00782 0.04315 -0.03263 0.08098 0.10275 111 3S -0.00037 0.00167 -0.00368 0.01587 0.02349 112 4PX 0.00097 0.00514 -0.00572 0.00735 0.01125 113 4PY -0.00051 -0.00484 0.00109 -0.00890 -0.00542 114 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 10 H 1S 0.01457 0.00341 -0.05779 -0.01964 -0.03304 116 2S 0.00944 -0.00108 -0.07078 -0.02305 -0.04166 117 3S -0.01002 -0.00640 -0.00783 -0.00167 -0.01139 118 4PX 0.00062 -0.00174 0.00461 -0.00079 -0.00277 119 4PY -0.00328 0.00235 0.01008 0.00159 0.00608 120 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 O O O O O Eigenvalues -- -0.54296 -0.42889 -0.42245 -0.40408 -0.38791 1 1 C 1S -0.04218 -0.00340 -0.00689 0.00000 -0.02194 2 2S -0.06608 -0.00564 -0.01098 0.00000 -0.03505 3 2PX 0.00562 -0.09748 -0.00758 0.00001 -0.11018 4 2PY -0.11260 -0.00885 -0.14660 -0.00001 0.03963 5 2PZ -0.00001 0.00001 -0.00001 0.10690 0.00000 6 3S 0.17942 0.01479 0.02175 0.00000 0.10255 7 3PX 0.00837 -0.14014 -0.01626 0.00001 -0.14905 8 3PY -0.15385 -0.01879 -0.20208 -0.00001 0.05652 9 3PZ -0.00001 0.00001 -0.00001 0.16151 0.00000 10 4S 0.16123 -0.02766 0.06248 0.00001 0.15076 11 4PX 0.00938 -0.04882 -0.00931 0.00000 -0.10197 12 4PY -0.05281 -0.01571 -0.09355 -0.00001 0.05306 13 4PZ 0.00000 0.00001 -0.00001 0.10974 0.00000 14 5D 0 -0.00027 0.00039 0.00087 0.00000 0.00028 15 5D+1 0.00000 0.00000 0.00000 0.00392 0.00000 16 5D-1 0.00000 0.00000 0.00000 0.02169 0.00000 17 5D+2 0.00917 0.01402 -0.01049 0.00000 0.00143 18 5D-2 -0.00563 -0.01984 -0.02146 0.00000 -0.01277 19 2 C 1S 0.00513 -0.00503 0.01826 0.00000 0.00333 20 2S 0.00834 -0.00809 0.02894 0.00000 0.00526 21 2PX 0.00063 0.12925 0.00455 -0.00001 0.14151 22 2PY -0.06796 0.03411 0.00719 -0.00001 0.01947 23 2PZ 0.00000 0.00001 0.00000 0.06994 0.00001 24 3S -0.02374 0.02568 -0.07987 -0.00001 -0.00832 25 3PX 0.00202 0.17893 0.00263 -0.00002 0.19348 26 3PY -0.09569 0.04789 0.01044 -0.00002 0.02027 27 3PZ -0.00001 0.00002 0.00000 0.10734 0.00001 28 4S -0.00980 0.02304 -0.11141 -0.00001 -0.09351 29 4PX -0.00494 0.10553 -0.00125 -0.00001 0.07248 30 4PY -0.04479 0.02025 -0.01036 -0.00001 0.01271 31 4PZ 0.00000 0.00001 0.00000 0.06773 0.00000 32 5D 0 0.00260 -0.00100 0.00169 0.00000 0.00163 33 5D+1 0.00000 0.00000 0.00000 0.01260 0.00000 34 5D-1 0.00000 0.00000 0.00000 0.00585 0.00000 35 5D+2 0.00172 -0.00140 -0.01308 0.00000 0.01038 36 5D-2 -0.00922 0.00153 -0.01231 0.00000 -0.02671 37 3 C 1S 0.00513 -0.00504 -0.01825 0.00000 -0.00333 38 2S 0.00834 -0.00809 -0.02894 0.00000 -0.00526 39 2PX 0.00063 0.12925 -0.00455 -0.00002 -0.14151 40 2PY 0.06796 -0.03411 0.00720 0.00000 0.01948 41 2PZ 0.00000 0.00001 0.00000 0.06994 0.00000 42 3S -0.02374 0.02569 0.07986 0.00000 0.00832 43 3PX 0.00202 0.17892 -0.00264 -0.00002 -0.19348 44 3PY 0.09569 -0.04789 0.01045 0.00000 0.02027 45 3PZ 0.00001 0.00001 0.00000 0.10734 -0.00001 46 4S -0.00980 0.02305 0.11141 0.00000 0.09351 47 4PX -0.00494 0.10553 0.00124 -0.00001 -0.07248 48 4PY 0.04479 -0.02025 -0.01036 0.00000 0.01271 49 4PZ 0.00000 0.00001 0.00000 0.06773 0.00000 50 5D 0 0.00260 -0.00100 -0.00169 0.00000 -0.00163 51 5D+1 0.00000 0.00000 0.00000 0.01260 0.00000 52 5D-1 0.00000 0.00000 0.00000 -0.00585 0.00000 53 5D+2 0.00172 -0.00140 0.01308 0.00000 -0.01038 54 5D-2 0.00922 -0.00154 -0.01231 0.00000 -0.02670 55 4 C 1S -0.04218 -0.00340 0.00689 0.00000 0.02194 56 2S -0.06608 -0.00564 0.01098 0.00000 0.03505 57 2PX 0.00562 -0.09748 0.00758 0.00001 0.11018 58 2PY 0.11260 0.00884 -0.14660 -0.00001 0.03963 59 2PZ 0.00001 0.00001 -0.00001 0.10690 0.00001 60 3S 0.17942 0.01478 -0.02175 0.00000 -0.10255 61 3PX 0.00838 -0.14013 0.01627 0.00001 0.14906 62 3PY 0.15385 0.01878 -0.20208 -0.00001 0.05651 63 3PZ 0.00001 0.00001 -0.00001 0.16151 0.00001 64 4S 0.16123 -0.02767 -0.06248 0.00000 -0.15076 65 4PX 0.00938 -0.04882 0.00931 0.00000 0.10197 66 4PY 0.05281 0.01571 -0.09355 -0.00001 0.05305 67 4PZ 0.00000 0.00001 -0.00001 0.10974 0.00001 68 5D 0 -0.00027 0.00039 -0.00087 0.00000 -0.00028 69 5D+1 0.00000 0.00000 0.00000 0.00392 0.00000 70 5D-1 0.00000 0.00000 0.00000 -0.02169 0.00000 71 5D+2 0.00917 0.01402 0.01049 0.00000 -0.00143 72 5D-2 0.00563 0.01984 -0.02146 0.00000 -0.01277 73 5 N 1S 0.02121 0.01642 0.00000 0.00000 0.00000 74 2S 0.03399 0.02665 0.00000 0.00000 0.00000 75 2PX 0.06575 0.13243 0.00000 -0.00003 0.00000 76 2PY 0.00000 0.00000 0.15177 -0.00001 0.04781 77 2PZ 0.00000 0.00003 0.00001 0.18707 0.00000 78 3S -0.09854 -0.08657 0.00000 0.00000 0.00000 79 3PX 0.09536 0.18996 0.00000 -0.00004 0.00000 80 3PY 0.00000 0.00000 0.22291 -0.00001 0.06686 81 3PZ 0.00000 0.00004 0.00001 0.28122 0.00000 82 4S -0.11301 -0.07699 0.00000 0.00000 0.00000 83 4PX 0.07890 0.09115 0.00000 -0.00003 0.00000 84 4PY 0.00000 0.00000 0.15151 -0.00001 0.08142 85 4PZ 0.00000 0.00003 0.00001 0.24622 0.00000 86 5D 0 0.00144 -0.00231 0.00000 0.00000 0.00000 87 5D+1 0.00000 0.00000 0.00000 -0.01148 0.00000 88 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 89 5D+2 -0.00776 0.01802 0.00000 0.00000 0.00000 90 5D-2 0.00000 0.00000 -0.01555 0.00000 0.00767 91 6 H 1S 0.02562 0.10417 0.00000 -0.00001 0.00000 92 2S 0.02165 0.16985 -0.00001 -0.00002 0.00000 93 3S 0.00837 0.07630 0.00000 -0.00001 0.00000 94 4PX -0.00232 -0.01033 0.00000 0.00000 0.00000 95 4PY 0.00000 0.00000 0.01086 0.00000 0.00439 96 4PZ 0.00000 0.00000 0.00000 0.01543 0.00000 97 7 H 1S 0.11666 -0.01835 0.12249 0.00000 -0.04056 98 2S 0.15503 -0.02838 0.18130 0.00000 -0.06021 99 3S 0.04266 -0.01332 0.08052 0.00000 -0.02891 100 4PX -0.00919 -0.00440 -0.00762 0.00000 -0.00287 101 4PY 0.01575 -0.00561 0.01048 0.00000 -0.00771 102 4PZ 0.00000 0.00000 0.00000 0.00856 0.00000 103 8 H 1S 0.02082 -0.09471 -0.03015 0.00001 -0.11579 104 2S 0.02355 -0.13237 -0.04115 0.00001 -0.17155 105 3S 0.00494 -0.05540 -0.02063 0.00001 -0.09075 106 4PX 0.00487 -0.00802 -0.00147 0.00000 -0.00499 107 4PY 0.00020 -0.00914 -0.00006 0.00000 -0.01028 108 4PZ 0.00000 0.00000 0.00000 0.00532 0.00000 109 9 H 1S 0.02082 -0.09470 0.03015 0.00001 0.11579 110 2S 0.02355 -0.13237 0.04116 0.00002 0.17155 111 3S 0.00494 -0.05540 0.02063 0.00001 0.09075 112 4PX 0.00487 -0.00802 0.00147 0.00000 0.00499 113 4PY -0.00020 0.00914 -0.00006 0.00000 -0.01028 114 4PZ 0.00000 0.00000 0.00000 0.00532 0.00000 115 10 H 1S 0.11666 -0.01836 -0.12249 0.00000 0.04056 116 2S 0.15503 -0.02839 -0.18130 0.00000 0.06021 117 3S 0.04266 -0.01332 -0.08052 0.00000 0.02891 118 4PX -0.00919 -0.00440 0.00762 0.00000 0.00287 119 4PY -0.01575 0.00561 0.01048 0.00000 -0.00771 120 4PZ 0.00000 0.00000 0.00000 0.00856 0.00000 16 17 18 19 20 O O O V V Eigenvalues -- -0.37365 -0.24280 -0.21241 0.03654 0.03674 1 1 C 1S 0.00091 0.00000 0.00000 0.01086 0.00005 2 2S 0.00125 0.00000 0.00000 0.01637 0.00008 3 2PX 0.08437 0.00000 -0.00001 -0.00499 -0.00003 4 2PY -0.04452 0.00000 -0.00001 0.05753 0.00028 5 2PZ 0.00000 -0.01391 0.17041 -0.00083 0.16559 6 3S -0.00412 0.00000 0.00000 -0.02583 -0.00013 7 3PX 0.11675 0.00000 -0.00001 0.00576 0.00002 8 3PY -0.05605 0.00000 -0.00002 0.05900 0.00028 9 3PZ 0.00000 -0.02674 0.25518 -0.00119 0.23878 10 4S 0.01084 0.00000 0.00000 -0.56537 -0.00283 11 4PX 0.08734 0.00000 -0.00001 -0.07647 -0.00040 12 4PY -0.03653 0.00000 -0.00002 0.12591 0.00060 13 4PZ 0.00000 -0.01354 0.28842 -0.00272 0.54507 14 5D 0 -0.00126 0.00000 0.00000 0.00166 0.00001 15 5D+1 0.00000 0.02767 -0.00616 0.00000 0.00030 16 5D-1 0.00000 0.00607 0.00460 0.00008 -0.01671 17 5D+2 -0.01178 0.00000 0.00000 -0.01209 -0.00006 18 5D-2 -0.01662 0.00000 0.00000 -0.01089 -0.00005 19 2 C 1S -0.00616 0.00000 0.00000 0.01107 0.00006 20 2S -0.00979 0.00000 0.00000 0.01711 0.00009 21 2PX -0.02884 0.00000 0.00000 0.01463 0.00008 22 2PY 0.17626 0.00001 -0.00001 0.00593 0.00003 23 2PZ 0.00001 -0.15288 0.09855 0.00042 -0.08255 24 3S 0.03105 0.00000 0.00000 -0.04078 -0.00020 25 3PX -0.04264 0.00001 -0.00001 0.02416 0.00013 26 3PY 0.24865 0.00001 -0.00001 -0.00272 -0.00001 27 3PZ 0.00002 -0.22905 0.14708 0.00058 -0.11448 28 4S 0.03381 0.00000 0.00000 -0.24634 -0.00123 29 4PX -0.01746 0.00001 -0.00001 0.09481 0.00049 30 4PY 0.14372 0.00001 -0.00001 0.06683 0.00035 31 4PZ 0.00001 -0.23068 0.15106 0.00142 -0.28109 32 5D 0 0.00009 0.00000 0.00000 -0.00229 -0.00001 33 5D+1 0.00000 -0.00356 0.01704 -0.00012 0.02319 34 5D-1 0.00000 -0.01510 -0.01631 0.00010 -0.02048 35 5D+2 -0.02036 0.00000 0.00000 0.00787 0.00004 36 5D-2 -0.00281 0.00000 0.00000 0.01097 0.00005 37 3 C 1S -0.00616 0.00000 0.00000 0.01107 0.00005 38 2S -0.00979 0.00000 0.00000 0.01711 0.00008 39 2PX -0.02884 0.00000 0.00000 0.01463 0.00008 40 2PY -0.17626 0.00001 0.00000 -0.00593 -0.00003 41 2PZ -0.00001 -0.15289 -0.09855 0.00041 -0.08255 42 3S 0.03105 0.00000 0.00000 -0.04078 -0.00020 43 3PX -0.04265 0.00001 0.00001 0.02416 0.00013 44 3PY -0.24865 0.00001 0.00001 0.00272 0.00002 45 3PZ -0.00001 -0.22905 -0.14708 0.00057 -0.11448 46 4S 0.03381 0.00000 0.00000 -0.24634 -0.00123 47 4PX -0.01747 0.00001 0.00001 0.09481 0.00048 48 4PY -0.14372 0.00001 0.00001 -0.06683 -0.00032 49 4PZ -0.00001 -0.23068 -0.15106 0.00141 -0.28109 50 5D 0 0.00009 0.00000 0.00000 -0.00229 -0.00001 51 5D+1 0.00000 -0.00356 -0.01704 -0.00012 0.02319 52 5D-1 0.00000 0.01510 -0.01631 -0.00010 0.02048 53 5D+2 -0.02036 0.00000 0.00000 0.00787 0.00004 54 5D-2 0.00281 0.00000 0.00000 -0.01097 -0.00006 55 4 C 1S 0.00091 0.00000 0.00000 0.01086 0.00005 56 2S 0.00125 0.00000 0.00000 0.01637 0.00008 57 2PX 0.08437 0.00000 0.00001 -0.00500 -0.00003 58 2PY 0.04452 0.00000 0.00001 -0.05753 -0.00030 59 2PZ 0.00001 -0.01391 -0.17041 -0.00083 0.16559 60 3S -0.00412 0.00000 0.00000 -0.02583 -0.00013 61 3PX 0.11675 0.00000 0.00001 0.00576 0.00002 62 3PY 0.05605 0.00000 0.00001 -0.05900 -0.00031 63 3PZ 0.00001 -0.02674 -0.25518 -0.00120 0.23878 64 4S 0.01084 0.00000 0.00000 -0.56536 -0.00283 65 4PX 0.08734 0.00000 0.00001 -0.07648 -0.00040 66 4PY 0.03652 0.00000 0.00002 -0.12591 -0.00067 67 4PZ 0.00001 -0.01354 -0.28842 -0.00273 0.54507 68 5D 0 -0.00126 0.00000 0.00000 0.00166 0.00001 69 5D+1 0.00000 0.02767 0.00616 0.00000 0.00030 70 5D-1 0.00000 -0.00607 0.00460 -0.00008 0.01671 71 5D+2 -0.01178 0.00000 0.00000 -0.01209 -0.00006 72 5D-2 0.01662 0.00000 0.00000 0.01089 0.00005 73 5 N 1S 0.01057 0.00000 0.00000 0.03444 0.00017 74 2S 0.01696 0.00000 0.00000 0.05539 0.00028 75 2PX -0.00127 -0.00001 0.00000 -0.09780 -0.00048 76 2PY 0.00000 -0.00001 0.00000 0.00000 0.00001 77 2PZ 0.00000 0.17518 0.00000 0.00084 -0.16968 78 3S -0.05008 -0.00001 0.00000 -0.15468 -0.00077 79 3PX 0.00147 -0.00002 0.00000 -0.12028 -0.00059 80 3PY 0.00000 -0.00001 0.00000 0.00000 0.00001 81 3PZ 0.00000 0.25499 0.00000 0.00112 -0.22495 82 4S -0.08416 -0.00001 0.00000 -0.62422 -0.00313 83 4PX 0.00383 -0.00003 0.00000 -0.45508 -0.00224 84 4PY 0.00000 -0.00002 0.00000 0.00001 0.00003 85 4PZ 0.00000 0.30282 0.00000 0.00248 -0.50270 86 5D 0 -0.00096 0.00000 0.00000 -0.00367 -0.00002 87 5D+1 0.00000 0.00374 0.00000 0.00009 -0.01708 88 5D-1 0.00000 0.00000 -0.02465 0.00000 0.00000 89 5D+2 -0.01306 0.00000 0.00000 0.01143 0.00006 90 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 91 6 H 1S -0.01806 0.00000 0.00000 0.04619 0.00023 92 2S -0.02725 0.00001 0.00000 0.12256 0.00060 93 3S -0.01768 0.00000 0.00000 1.22989 0.00616 94 4PX 0.00083 0.00000 0.00000 0.02267 0.00011 95 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 96 4PZ 0.00000 0.01866 0.00000 0.00011 -0.02195 97 7 H 1S 0.07107 0.00000 0.00000 0.00964 0.00005 98 2S 0.10467 0.00000 0.00000 -0.00090 -0.00001 99 3S 0.05436 0.00000 0.00000 0.54280 0.00272 100 4PX 0.00146 0.00000 0.00000 0.01284 0.00006 101 4PY 0.00574 0.00000 0.00000 -0.00963 -0.00005 102 4PZ 0.00000 -0.00143 0.01568 -0.00012 0.02299 103 8 H 1S -0.06694 0.00000 0.00000 0.02067 0.00010 104 2S -0.09831 0.00000 0.00000 0.05007 0.00025 105 3S -0.05110 0.00000 0.00000 0.32215 0.00161 106 4PX -0.01137 0.00000 0.00000 -0.00474 -0.00002 107 4PY 0.00470 0.00000 0.00000 -0.00377 -0.00002 108 4PZ 0.00000 -0.01359 0.00922 0.00005 -0.01052 109 9 H 1S -0.06694 0.00000 0.00000 0.02067 0.00010 110 2S -0.09831 0.00000 0.00000 0.05007 0.00025 111 3S -0.05111 0.00000 0.00000 0.32215 0.00161 112 4PX -0.01137 0.00000 0.00000 -0.00474 -0.00002 113 4PY -0.00470 0.00000 0.00000 0.00377 0.00002 114 4PZ 0.00000 -0.01359 -0.00922 0.00005 -0.01052 115 10 H 1S 0.07107 0.00000 0.00000 0.00964 0.00005 116 2S 0.10467 0.00000 0.00000 -0.00090 -0.00001 117 3S 0.05436 0.00000 0.00000 0.54280 0.00272 118 4PX 0.00146 0.00000 0.00000 0.01284 0.00006 119 4PY -0.00574 0.00000 0.00000 0.00963 0.00005 120 4PZ 0.00000 -0.00143 -0.01568 -0.00011 0.02299 21 22 23 24 25 V V V V V Eigenvalues -- 0.08015 0.08417 0.08861 0.10594 0.11692 1 1 C 1S 0.00000 0.01864 -0.02457 0.03157 -0.01567 2 2S 0.00000 0.02911 -0.03918 0.05085 -0.02603 3 2PX 0.00000 -0.02916 0.03823 -0.03450 -0.00854 4 2PY 0.00001 0.01655 -0.08913 0.03555 -0.01543 5 2PZ -0.10953 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 -0.06688 0.10148 -0.12865 0.08350 7 3PX 0.00001 -0.04364 0.04550 -0.02112 0.01694 8 3PY 0.00001 0.01343 -0.06036 0.02295 -0.00129 9 3PZ -0.14899 0.00000 0.00000 0.00000 0.00000 10 4S 0.00001 -0.44422 0.83443 -0.66116 -0.31704 11 4PX 0.00001 -0.18718 0.28877 -0.32997 0.02947 12 4PY 0.00003 0.13594 -0.75375 0.58671 -0.62015 13 4PZ -0.45438 0.00000 -0.00003 0.00002 -0.00004 14 5D 0 0.00000 -0.00472 0.00508 -0.00522 0.00438 15 5D+1 -0.03358 0.00000 0.00000 0.00000 0.00000 16 5D-1 0.00250 0.00000 0.00000 0.00000 0.00000 17 5D+2 0.00000 -0.00863 0.00503 -0.01015 -0.00782 18 5D-2 0.00000 -0.01008 0.00763 0.01059 0.00238 19 2 C 1S 0.00000 0.01642 -0.00186 -0.01879 0.03853 20 2S 0.00000 0.02503 -0.00231 -0.03038 0.06264 21 2PX -0.00001 0.06222 -0.04062 -0.03486 0.05711 22 2PY -0.00001 0.04847 -0.01517 -0.04377 0.02759 23 2PZ 0.18352 0.00000 0.00000 0.00000 0.00000 24 3S 0.00000 -0.04930 -0.00562 0.08060 -0.18287 25 3PX -0.00001 0.04898 -0.03891 -0.02303 0.03626 26 3PY -0.00001 0.05159 -0.00325 -0.02228 0.01721 27 3PZ 0.24662 0.00000 0.00000 0.00000 0.00000 28 4S 0.00000 -0.75457 0.51988 0.48303 -0.22488 29 4PX -0.00003 0.32544 -0.15460 -0.38875 1.04620 30 4PY -0.00005 0.26146 0.06707 -0.40500 0.74823 31 4PZ 0.73532 0.00002 -0.00001 -0.00004 0.00009 32 5D 0 0.00000 -0.00409 0.00032 0.00114 -0.00797 33 5D+1 -0.01033 0.00000 0.00000 0.00000 0.00000 34 5D-1 -0.01946 0.00000 0.00000 0.00000 0.00000 35 5D+2 0.00000 -0.00128 -0.01022 -0.00147 -0.00245 36 5D-2 0.00000 0.01507 -0.00278 -0.00730 -0.00566 37 3 C 1S 0.00000 0.01642 0.00186 -0.01879 -0.03853 38 2S 0.00000 0.02503 0.00231 -0.03038 -0.06264 39 2PX 0.00001 0.06222 0.04062 -0.03485 -0.05711 40 2PY 0.00001 -0.04847 -0.01517 0.04377 0.02759 41 2PZ -0.18352 0.00000 0.00000 0.00000 0.00000 42 3S 0.00000 -0.04930 0.00561 0.08060 0.18287 43 3PX 0.00001 0.04898 0.03891 -0.02303 -0.03626 44 3PY 0.00001 -0.05159 -0.00325 0.02228 0.01721 45 3PZ -0.24661 0.00000 0.00000 0.00000 0.00000 46 4S 0.00000 -0.75457 -0.51988 0.48303 0.22488 47 4PX 0.00004 0.32543 0.15460 -0.38874 -1.04618 48 4PY 0.00004 -0.26147 0.06707 0.40501 0.74826 49 4PZ -0.73532 0.00000 0.00002 0.00001 0.00000 50 5D 0 0.00000 -0.00409 -0.00032 0.00114 0.00797 51 5D+1 0.01033 0.00000 0.00000 0.00000 0.00000 52 5D-1 -0.01946 0.00000 0.00000 0.00000 0.00000 53 5D+2 0.00000 -0.00128 0.01022 -0.00147 0.00245 54 5D-2 0.00000 -0.01507 -0.00278 0.00730 -0.00566 55 4 C 1S 0.00000 0.01864 0.02457 0.03157 0.01567 56 2S 0.00000 0.02911 0.03918 0.05086 0.02603 57 2PX 0.00000 -0.02916 -0.03823 -0.03450 0.00853 58 2PY -0.00001 -0.01655 -0.08913 -0.03555 -0.01543 59 2PZ 0.10953 0.00000 -0.00001 0.00000 0.00000 60 3S 0.00000 -0.06688 -0.10148 -0.12865 -0.08350 61 3PX -0.00001 -0.04364 -0.04550 -0.02112 -0.01694 62 3PY -0.00001 -0.01343 -0.06036 -0.02295 -0.00129 63 3PZ 0.14899 0.00000 -0.00001 0.00000 0.00000 64 4S -0.00001 -0.44421 -0.83443 -0.66117 0.31704 65 4PX -0.00001 -0.18719 -0.28879 -0.32999 -0.02949 66 4PY -0.00003 -0.13593 -0.75374 -0.58670 -0.62015 67 4PZ 0.45438 -0.00002 -0.00005 -0.00005 -0.00003 68 5D 0 0.00000 -0.00472 -0.00508 -0.00522 -0.00438 69 5D+1 0.03358 0.00000 0.00000 0.00000 0.00000 70 5D-1 0.00250 0.00000 0.00000 0.00000 0.00000 71 5D+2 0.00000 -0.00862 -0.00503 -0.01015 0.00782 72 5D-2 0.00000 0.01008 0.00763 -0.01059 0.00238 73 5 N 1S 0.00000 -0.02307 0.00000 -0.02698 0.00000 74 2S 0.00000 -0.03733 0.00000 -0.04447 0.00000 75 2PX 0.00000 0.06200 0.00000 -0.00554 0.00000 76 2PY 0.00000 0.00000 0.01872 0.00000 0.00154 77 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 78 3S 0.00000 0.09655 0.00000 0.14117 0.00000 79 3PX 0.00000 0.06294 0.00000 -0.02017 0.00000 80 3PY 0.00000 0.00000 0.02380 0.00000 0.00387 81 3PZ 0.00000 0.00001 0.00000 0.00000 0.00000 82 4S 0.00000 0.57803 0.00000 0.25507 0.00000 83 4PX 0.00001 0.36320 0.00000 0.18513 0.00000 84 4PY 0.00000 -0.00001 0.09075 0.00000 -0.15468 85 4PZ 0.00000 0.00002 0.00001 0.00002 -0.00001 86 5D 0 0.00000 -0.00111 0.00000 0.00475 0.00000 87 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 88 5D-1 0.02467 0.00000 0.00000 0.00000 0.00000 89 5D+2 0.00000 0.01000 0.00000 0.00826 0.00000 90 5D-2 0.00000 0.00000 -0.00517 0.00000 0.00505 91 6 H 1S 0.00000 -0.00932 0.00000 -0.02251 0.00000 92 2S 0.00000 -0.06165 0.00000 -0.10324 0.00000 93 3S -0.00001 -0.90109 0.00000 -0.45381 0.00000 94 4PX 0.00000 -0.00840 0.00000 -0.00453 0.00000 95 4PY 0.00000 0.00000 0.00997 0.00000 0.01445 96 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 7 H 1S 0.00000 0.02069 -0.00076 0.01455 -0.00977 98 2S 0.00000 0.02711 -0.00279 0.06745 -0.07657 99 3S -0.00001 0.64539 -1.52477 1.27624 -0.58705 100 4PX 0.00000 -0.00227 -0.01054 0.00281 -0.00705 101 4PY 0.00000 -0.01432 0.02404 -0.01619 0.00272 102 4PZ -0.01627 0.00000 0.00000 0.00000 0.00000 103 8 H 1S 0.00000 0.00549 0.00346 -0.00558 0.00711 104 2S 0.00000 -0.02357 0.03528 -0.02447 0.11549 105 3S -0.00001 1.03030 -0.39720 -0.99955 1.71448 106 4PX 0.00000 -0.01656 0.00643 0.01805 -0.01026 107 4PY 0.00000 -0.01325 0.00733 0.00317 -0.01524 108 4PZ 0.02458 0.00000 0.00000 0.00000 0.00000 109 9 H 1S 0.00000 0.00549 -0.00346 -0.00558 -0.00711 110 2S 0.00000 -0.02357 -0.03528 -0.02447 -0.11549 111 3S 0.00001 1.03029 0.39720 -0.99955 -1.71448 112 4PX 0.00000 -0.01656 -0.00643 0.01805 0.01025 113 4PY 0.00000 0.01326 0.00733 -0.00317 -0.01524 114 4PZ -0.02458 0.00000 0.00000 0.00000 0.00000 115 10 H 1S 0.00000 0.02069 0.00076 0.01455 0.00977 116 2S 0.00000 0.02711 0.00279 0.06745 0.07657 117 3S 0.00001 0.64538 1.52478 1.27624 0.58705 118 4PX 0.00000 -0.00227 0.01054 0.00281 0.00705 119 4PY 0.00000 0.01432 0.02404 0.01619 0.00272 120 4PZ 0.01627 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 V V V V V Eigenvalues -- 0.22107 0.22137 0.25754 0.30003 0.30969 1 1 C 1S 0.00042 -0.02553 -0.01133 0.02395 -0.02279 2 2S 0.00125 -0.04255 -0.01609 0.03904 -0.03850 3 2PX -0.09165 0.02217 -0.04743 -0.00472 -0.06254 4 2PY -0.05021 0.07788 -0.02381 -0.05908 0.05570 5 2PZ -0.00001 0.00001 0.00000 0.00000 0.00000 6 3S 0.01853 0.14059 -0.08431 -0.11189 0.13273 7 3PX -0.11915 0.03929 0.00695 -0.12518 -0.16927 8 3PY -0.06356 0.13171 -0.06101 -0.17288 0.13647 9 3PZ -0.00001 0.00001 0.00000 -0.00002 0.00001 10 4S -0.10891 0.93146 2.56980 -2.40668 1.71428 11 4PX -1.17774 0.46678 -1.02413 2.75047 -0.48577 12 4PY -0.84432 0.45036 1.33551 -0.87937 0.99548 13 4PZ -0.00008 0.00004 0.00003 0.00003 0.00006 14 5D 0 -0.00354 0.01277 0.01422 -0.00641 -0.00736 15 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 5D+2 -0.03974 -0.01565 0.00375 0.01432 -0.02201 18 5D-2 0.02013 -0.03974 0.03905 -0.01930 -0.01532 19 2 C 1S 0.01107 -0.01954 0.01687 -0.01553 0.01606 20 2S 0.01693 -0.03110 0.02847 -0.02338 0.02508 21 2PX -0.06083 -0.00144 -0.04591 0.06389 -0.00515 22 2PY 0.03268 0.10283 -0.01440 -0.04152 -0.02986 23 2PZ 0.00000 0.00001 0.00000 0.00000 0.00000 24 3S -0.01766 0.06234 -0.12324 -0.03190 -0.01041 25 3PX -0.06292 0.02256 -0.16481 0.07906 0.13533 26 3PY 0.04653 0.11100 -0.08729 -0.04385 -0.10268 27 3PZ 0.00000 0.00001 -0.00001 0.00000 0.00000 28 4S -0.92477 1.49739 -1.55034 3.73968 -1.45905 29 4PX -0.38147 -0.06326 -1.25270 2.53166 -1.15854 30 4PY 0.47056 1.40319 0.12321 0.01797 0.45404 31 4PZ 0.00001 0.00007 -0.00003 0.00008 -0.00002 32 5D 0 -0.01088 0.00211 0.02326 -0.01568 -0.01080 33 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 34 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 35 5D+2 0.00296 0.04572 0.00299 -0.02761 0.03443 36 5D-2 -0.03516 0.01111 -0.03943 -0.01269 0.00651 37 3 C 1S 0.01111 0.01952 0.01687 0.01553 0.01606 38 2S 0.01699 0.03107 0.02848 0.02338 0.02508 39 2PX -0.06083 0.00155 -0.04591 -0.06389 -0.00515 40 2PY -0.03248 0.10289 0.01440 -0.04151 0.02986 41 2PZ 0.00000 0.00001 0.00000 0.00000 0.00000 42 3S -0.01777 -0.06231 -0.12324 0.03190 -0.01041 43 3PX -0.06296 -0.02244 -0.16481 -0.07906 0.13533 44 3PY -0.04632 0.11108 0.08730 -0.04385 0.10267 45 3PZ -0.00001 0.00001 0.00000 -0.00001 0.00001 46 4S -0.92754 -1.49567 -1.55035 -3.73966 -1.45908 47 4PX -0.38136 0.06401 -1.25272 -2.53165 -1.15857 48 4PY -0.46794 1.40406 -0.12317 0.01805 -0.45400 49 4PZ -0.00005 0.00008 -0.00005 -0.00009 -0.00007 50 5D 0 -0.01088 -0.00209 0.02326 0.01568 -0.01080 51 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 52 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 53 5D+2 0.00288 -0.04573 0.00299 0.02760 0.03443 54 5D-2 0.03518 0.01104 0.03943 -0.01269 -0.00651 55 4 C 1S 0.00047 0.02553 -0.01133 -0.02395 -0.02279 56 2S 0.00133 0.04255 -0.01609 -0.03904 -0.03850 57 2PX -0.09169 -0.02200 -0.04743 0.00472 -0.06254 58 2PY 0.05036 0.07779 0.02381 -0.05908 -0.05570 59 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 3S 0.01826 -0.14062 -0.08431 0.11189 0.13273 61 3PX -0.11922 -0.03906 0.00695 0.12518 -0.16927 62 3PY 0.06381 0.13160 0.06101 -0.17288 -0.13646 63 3PZ 0.00000 0.00001 0.00001 0.00000 -0.00001 64 4S -0.11065 -0.93125 2.56981 2.40665 1.71429 65 4PX -1.17857 -0.46458 -1.02418 -2.75049 -0.48581 66 4PY 0.84519 0.44880 -1.33548 -0.87928 -0.99548 67 4PZ 0.00002 0.00001 -0.00012 -0.00015 -0.00006 68 5D 0 -0.00356 -0.01277 0.01422 0.00641 -0.00736 69 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 70 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 71 5D+2 -0.03971 0.01572 0.00374 -0.01432 -0.02201 72 5D-2 -0.02020 -0.03970 -0.03905 -0.01930 0.01533 73 5 N 1S -0.03762 0.00004 0.00396 0.00000 0.02477 74 2S -0.05944 0.00006 0.00253 0.00000 0.04043 75 2PX -0.11395 0.00011 0.02803 0.00000 0.04141 76 2PY 0.00015 0.15673 0.00000 0.04661 0.00000 77 2PZ -0.00001 0.00001 0.00000 0.00000 0.00000 78 3S 0.11752 -0.00011 0.09460 0.00000 -0.08781 79 3PX -0.14857 0.00014 0.03608 0.00000 0.01481 80 3PY 0.00018 0.19198 0.00000 0.06333 0.00000 81 3PZ -0.00001 0.00001 0.00001 0.00000 0.00000 82 4S 1.88478 -0.00176 -1.49801 0.00001 -1.34387 83 4PX -0.85376 0.00081 1.39692 0.00000 0.42842 84 4PY 0.00091 0.96424 -0.00002 0.36939 -0.00001 85 4PZ -0.00005 0.00005 0.00008 0.00002 0.00000 86 5D 0 -0.00601 0.00001 0.03771 0.00000 -0.00539 87 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 88 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 89 5D+2 0.03470 -0.00003 0.00471 0.00000 0.02639 90 5D-2 0.00003 0.03107 0.00000 -0.03709 0.00000 91 6 H 1S 0.04810 -0.00004 -0.02565 0.00000 0.06875 92 2S 0.28075 -0.00026 -0.75013 0.00000 0.51695 93 3S 0.65486 -0.00061 -0.06968 0.00000 -0.67440 94 4PX 0.02398 -0.00002 0.02545 0.00000 -0.01577 95 4PY 0.00002 0.02188 0.00000 -0.07994 0.00000 96 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 7 H 1S 0.02928 0.03700 -0.07542 -0.00268 0.03129 98 2S 0.13533 0.13128 -0.30160 -0.40466 0.34460 99 3S -0.29874 -0.04627 0.76184 -0.70419 0.38191 100 4PX -0.02408 0.02004 -0.00323 0.01536 0.01182 101 4PY -0.00710 -0.00121 -0.00517 -0.01325 0.00331 102 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 8 H 1S -0.03612 0.02139 -0.05686 -0.03183 0.04399 104 2S -0.02552 0.11290 -0.52459 -0.00370 0.32453 105 3S 0.01440 0.43109 -0.10589 0.79370 -0.48579 106 4PX 0.00946 -0.02013 -0.01720 -0.00801 -0.00885 107 4PY 0.01416 0.00810 0.00364 0.00461 0.03501 108 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 9 H 1S -0.03616 -0.02132 -0.05686 0.03183 0.04399 110 2S -0.02573 -0.11286 -0.52459 0.00371 0.32453 111 3S 0.01360 -0.43112 -0.10589 -0.79369 -0.48579 112 4PX 0.00949 0.02011 -0.01720 0.00802 -0.00885 113 4PY -0.01414 0.00813 -0.00364 0.00461 -0.03501 114 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 10 H 1S 0.02921 -0.03705 -0.07542 0.00268 0.03129 116 2S 0.13508 -0.13153 -0.30160 0.40466 0.34461 117 3S -0.29865 0.04683 0.76184 0.70418 0.38191 118 4PX -0.02412 -0.02000 -0.00323 -0.01536 0.01182 119 4PY 0.00710 -0.00122 0.00517 -0.01325 -0.00331 120 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 V V V V V Eigenvalues -- 0.37250 0.41153 0.41185 0.41725 0.41843 1 1 C 1S -0.02741 -0.02440 -0.00001 -0.00321 -0.01869 2 2S -0.04216 -0.03810 -0.00002 -0.00722 -0.03521 3 2PX 0.05732 0.03396 0.00002 0.08660 -0.01136 4 2PY -0.00506 0.00878 0.00002 0.07333 0.05665 5 2PZ 0.00000 0.00006 -0.12414 0.00001 0.00000 6 3S -0.06801 -0.01618 0.00000 0.08572 0.23105 7 3PX 0.15599 0.19699 0.00011 0.20974 -0.12907 8 3PY -0.12192 -0.00726 0.00003 0.16578 0.15955 9 3PZ -0.00001 0.00022 -0.47686 0.00003 0.00001 10 4S 3.20526 1.74437 0.00076 -1.02472 0.62051 11 4PX 0.01750 -0.85541 -0.00036 0.80517 0.42751 12 4PY 1.54408 0.70476 0.00027 -0.36585 1.05425 13 4PZ 0.00010 -0.00024 0.59411 0.00001 0.00007 14 5D 0 0.01639 0.02024 0.00001 0.00997 -0.00362 15 5D+1 0.00000 -0.00001 0.01848 0.00000 0.00000 16 5D-1 0.00000 0.00001 -0.02695 0.00000 0.00000 17 5D+2 -0.00658 -0.03937 -0.00002 -0.00037 0.01010 18 5D-2 -0.01543 -0.02340 -0.00001 -0.00043 0.00357 19 2 C 1S 0.02955 0.02383 0.00001 -0.00081 0.04205 20 2S 0.05034 0.04060 0.00002 0.00457 0.06706 21 2PX -0.05547 -0.05671 -0.00002 -0.02876 0.08281 22 2PY -0.00872 0.08066 0.00004 -0.07341 -0.09312 23 2PZ 0.00000 0.00004 -0.08989 0.00000 0.00000 24 3S -0.17419 -0.11334 -0.00006 -0.24306 -0.04088 25 3PX -0.16861 -0.16765 -0.00007 -0.13321 0.25630 26 3PY 0.01340 0.31053 0.00015 -0.26804 -0.09017 27 3PZ -0.00001 0.00019 -0.37577 0.00001 0.00000 28 4S -2.73631 -1.24464 -0.00050 1.63814 -3.56497 29 4PX -1.19226 -0.37380 -0.00018 0.61095 -0.44592 30 4PY -1.54086 -0.20528 -0.00014 -0.11549 -2.38975 31 4PZ -0.00012 -0.00017 0.30163 -0.00002 -0.00014 32 5D 0 0.00717 -0.00493 0.00000 0.01667 -0.01922 33 5D+1 0.00000 0.00002 -0.03836 0.00000 0.00000 34 5D-1 0.00000 0.00001 -0.01885 0.00000 0.00000 35 5D+2 -0.01036 0.00621 0.00000 0.01970 -0.02336 36 5D-2 0.01704 0.00168 0.00000 0.01257 -0.01044 37 3 C 1S -0.02955 0.02383 0.00001 -0.00081 -0.04205 38 2S -0.05034 0.04060 0.00002 0.00458 -0.06706 39 2PX 0.05547 -0.05671 -0.00002 -0.02875 -0.08281 40 2PY -0.00872 -0.08066 -0.00003 0.07341 -0.09311 41 2PZ 0.00000 0.00004 -0.08989 0.00001 -0.00001 42 3S 0.17419 -0.11334 -0.00006 -0.24307 0.04086 43 3PX 0.16861 -0.16766 -0.00007 -0.13318 -0.25631 44 3PY 0.01340 -0.31053 -0.00011 0.26805 -0.09014 45 3PZ 0.00001 0.00015 -0.37577 0.00004 -0.00002 46 4S 2.73631 -1.24458 -0.00046 1.63787 3.56510 47 4PX 1.19221 -0.37378 -0.00015 0.61092 0.44590 48 4PY -1.54089 0.20524 0.00008 0.11564 -2.38975 49 4PZ -0.00004 -0.00015 0.30163 0.00000 -0.00011 50 5D 0 -0.00717 -0.00493 0.00000 0.01667 0.01922 51 5D+1 0.00000 0.00002 -0.03835 0.00000 0.00000 52 5D-1 0.00000 -0.00001 0.01886 0.00000 0.00000 53 5D+2 0.01036 0.00621 0.00001 0.01970 0.02336 54 5D-2 0.01704 -0.00168 0.00000 -0.01257 -0.01044 55 4 C 1S 0.02741 -0.02440 -0.00001 -0.00321 0.01869 56 2S 0.04216 -0.03810 -0.00002 -0.00722 0.03521 57 2PX -0.05732 0.03396 0.00002 0.08660 0.01136 58 2PY -0.00506 -0.00878 0.00000 -0.07334 0.05664 59 2PZ 0.00000 0.00006 -0.12414 0.00000 0.00000 60 3S 0.06801 -0.01619 0.00000 0.08573 -0.23105 61 3PX -0.15599 0.19699 0.00012 0.20973 0.12909 62 3PY -0.12192 0.00725 0.00003 -0.16579 0.15953 63 3PZ -0.00001 0.00022 -0.47686 0.00001 0.00001 64 4S -3.20525 1.74435 0.00074 -1.02468 -0.62060 65 4PX -0.01745 -0.85543 -0.00035 0.80520 -0.42741 66 4PY 1.54407 -0.70471 -0.00033 0.36575 1.05429 67 4PZ 0.00008 -0.00033 0.59411 0.00005 0.00004 68 5D 0 -0.01639 0.02024 0.00001 0.00997 0.00362 69 5D+1 0.00000 -0.00001 0.01848 0.00000 0.00000 70 5D-1 0.00000 -0.00001 0.02695 0.00000 0.00000 71 5D+2 0.00658 -0.03937 -0.00002 -0.00037 -0.01010 72 5D-2 -0.01543 0.02340 0.00001 0.00043 0.00357 73 5 N 1S 0.00000 0.04243 0.00002 0.03317 0.00000 74 2S 0.00000 0.07149 0.00003 0.05458 0.00000 75 2PX 0.00000 0.00656 0.00001 -0.06312 0.00000 76 2PY 0.14625 0.00000 0.00000 0.00000 0.05879 77 2PZ 0.00001 0.00001 -0.03242 -0.00001 0.00000 78 3S 0.00000 -0.23555 -0.00011 -0.13441 0.00000 79 3PX 0.00000 -0.03041 -0.00001 -0.20659 -0.00001 80 3PY 0.18108 0.00000 0.00001 0.00000 0.07352 81 3PZ 0.00001 0.00003 -0.09020 -0.00002 0.00001 82 4S -0.00001 -1.07568 -0.00053 -0.55155 -0.00002 83 4PX 0.00003 0.52330 0.00019 -0.32853 0.00000 84 4PY 1.45820 0.00000 0.00001 -0.00002 0.65769 85 4PZ 0.00008 0.00007 -0.12214 -0.00003 0.00004 86 5D 0 0.00000 -0.00662 0.00000 -0.03463 0.00000 87 5D+1 0.00000 0.00000 0.01855 0.00000 0.00000 88 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 89 5D+2 0.00000 0.01771 0.00000 0.00023 0.00000 90 5D-2 0.01648 0.00000 0.00000 0.00000 0.02082 91 6 H 1S 0.00000 0.09820 0.00005 0.10747 0.00000 92 2S 0.00000 0.60608 0.00036 1.26969 0.00004 93 3S 0.00000 -0.66433 -0.00036 -0.84882 -0.00003 94 4PX 0.00000 0.03048 0.00001 0.00239 0.00000 95 4PY 0.00053 0.00000 0.00000 0.00000 0.01112 96 4PZ 0.00000 -0.00001 0.01749 0.00000 0.00000 97 7 H 1S -0.09331 -0.05112 -0.00002 0.01410 0.00937 98 2S -0.76738 -0.38869 -0.00019 0.00349 0.36750 99 3S 0.67758 0.53370 0.00025 -0.13324 0.13026 100 4PX 0.00202 -0.01496 -0.00001 0.01001 0.00199 101 4PY -0.02510 -0.01894 -0.00001 0.00144 0.02616 102 4PZ 0.00000 0.00000 -0.00435 0.00000 0.00000 103 8 H 1S 0.01878 0.05735 0.00002 -0.05828 0.09660 104 2S -0.22584 0.46333 0.00018 -0.66047 0.68398 105 3S -0.62496 -0.41746 -0.00019 0.32110 -0.94672 106 4PX -0.01241 0.01168 0.00000 -0.01766 0.01752 107 4PY -0.01280 -0.01176 -0.00001 -0.01609 -0.00589 108 4PZ 0.00000 0.00000 0.00372 0.00000 0.00000 109 9 H 1S -0.01878 0.05735 0.00002 -0.05827 -0.09660 110 2S 0.22584 0.46333 0.00018 -0.66042 -0.68404 111 3S 0.62496 -0.41745 -0.00018 0.32103 0.94675 112 4PX 0.01241 0.01168 0.00000 -0.01766 -0.01752 113 4PY -0.01280 0.01176 0.00001 0.01609 -0.00589 114 4PZ 0.00000 0.00000 0.00372 0.00000 0.00000 115 10 H 1S 0.09332 -0.05112 -0.00002 0.01410 -0.00937 116 2S 0.76738 -0.38870 -0.00020 0.00351 -0.36749 117 3S -0.67758 0.53370 0.00025 -0.13323 -0.13028 118 4PX -0.00202 -0.01496 -0.00001 0.01001 -0.00199 119 4PY -0.02510 0.01894 0.00001 -0.00145 0.02616 120 4PZ 0.00000 0.00000 -0.00435 0.00000 0.00000 36 37 38 39 40 V V V V V Eigenvalues -- 0.45411 0.47083 0.48384 0.48421 0.55887 1 1 C 1S 0.00000 -0.00908 0.05504 -0.00018 0.00000 2 2S 0.00000 -0.01352 0.10382 -0.00035 0.00000 3 2PX 0.00000 -0.15588 -0.02508 0.00008 0.00000 4 2PY 0.00001 -0.10260 -0.07488 0.00024 -0.00001 5 2PZ -0.13520 -0.00001 0.00034 0.10520 0.09564 6 3S 0.00000 -0.02438 -0.67156 0.00224 0.00000 7 3PX 0.00001 -0.36879 0.00796 -0.00003 -0.00002 8 3PY 0.00003 -0.32150 -0.09669 0.00031 -0.00002 9 3PZ -0.55148 -0.00002 0.00127 0.38813 0.32222 10 4S 0.00003 1.41221 1.46897 -0.00486 0.00003 11 4PX -0.00004 -0.94308 -0.71469 0.00236 0.00002 12 4PY -0.00007 -0.23389 1.72919 -0.00566 0.00008 13 4PZ 0.81460 -0.00006 -0.00244 -0.76315 -0.87856 14 5D 0 0.00000 -0.00665 -0.00604 0.00002 0.00000 15 5D+1 0.02116 0.00000 0.00008 0.02478 0.02381 16 5D-1 -0.04373 0.00000 0.00005 0.01479 -0.00562 17 5D+2 0.00000 -0.02978 -0.05353 0.00018 0.00000 18 5D-2 0.00000 0.02022 0.01420 -0.00005 0.00000 19 2 C 1S 0.00000 0.02150 0.01862 -0.00006 0.00000 20 2S 0.00000 0.03596 0.03961 -0.00013 0.00000 21 2PX 0.00000 -0.02682 0.00297 -0.00001 0.00001 22 2PY 0.00001 0.05242 -0.01772 0.00007 0.00001 23 2PZ -0.06822 0.00000 -0.00042 -0.12564 -0.16948 24 3S 0.00000 -0.08051 -0.34833 0.00115 0.00000 25 3PX 0.00001 0.06150 -0.21252 0.00072 0.00002 26 3PY 0.00002 0.01952 -0.06301 0.00024 0.00003 27 3PZ -0.29031 0.00001 -0.00167 -0.49979 -0.59089 28 4S -0.00002 -0.25502 -0.64606 0.00213 -0.00004 29 4PX -0.00006 -1.41456 -0.23572 0.00076 -0.00010 30 4PY 0.00000 1.68125 -0.19739 0.00059 -0.00010 31 4PZ 0.37064 0.00004 0.00262 0.79472 1.50393 32 5D 0 0.00000 -0.02128 0.04847 -0.00017 0.00000 33 5D+1 -0.04123 0.00000 -0.00003 -0.00824 0.00700 34 5D-1 0.00584 0.00000 -0.00016 -0.04833 0.01364 35 5D+2 0.00000 0.00968 -0.01648 0.00005 0.00000 36 5D-2 0.00000 -0.03629 0.04759 -0.00015 0.00000 37 3 C 1S 0.00000 -0.02150 0.01862 -0.00006 0.00000 38 2S 0.00000 -0.03596 0.03961 -0.00013 0.00000 39 2PX 0.00000 0.02682 0.00297 -0.00001 -0.00001 40 2PY 0.00000 0.05242 0.01773 -0.00005 -0.00001 41 2PZ 0.06822 0.00000 -0.00041 -0.12564 0.16948 42 3S 0.00000 0.08052 -0.34833 0.00115 0.00000 43 3PX -0.00001 -0.06149 -0.21252 0.00072 -0.00002 44 3PY -0.00001 0.01952 0.06302 -0.00018 -0.00004 45 3PZ 0.29031 -0.00001 -0.00166 -0.49979 0.59089 46 4S 0.00004 0.25502 -0.64608 0.00214 0.00005 47 4PX 0.00007 1.41461 -0.23570 0.00076 0.00009 48 4PY 0.00004 1.68120 0.19743 -0.00071 0.00007 49 4PZ -0.37064 0.00015 0.00263 0.79472 -1.50393 50 5D 0 0.00000 0.02128 0.04847 -0.00016 0.00000 51 5D+1 0.04123 0.00000 -0.00003 -0.00824 -0.00700 52 5D-1 0.00584 0.00000 0.00015 0.04833 0.01364 53 5D+2 0.00000 -0.00969 -0.01649 0.00006 0.00000 54 5D-2 0.00000 -0.03628 -0.04759 0.00016 0.00000 55 4 C 1S 0.00000 0.00908 0.05504 -0.00018 0.00000 56 2S 0.00000 0.01351 0.10382 -0.00035 0.00000 57 2PX 0.00000 0.15587 -0.02508 0.00008 0.00000 58 2PY -0.00001 -0.10261 0.07488 -0.00026 0.00000 59 2PZ 0.13520 0.00000 0.00035 0.10520 -0.09564 60 3S 0.00000 0.02439 -0.67156 0.00224 0.00000 61 3PX -0.00001 0.36878 0.00797 -0.00003 0.00001 62 3PY -0.00003 -0.32152 0.09668 -0.00035 0.00001 63 3PZ 0.55148 -0.00001 0.00129 0.38813 -0.32222 64 4S -0.00005 -1.41224 1.46896 -0.00487 -0.00004 65 4PX 0.00006 0.94307 -0.71473 0.00236 -0.00001 66 4PY 0.00004 -0.23389 -1.72918 0.00577 -0.00001 67 4PZ -0.81460 0.00003 -0.00264 -0.76315 0.87857 68 5D 0 -0.00001 0.00665 -0.00604 0.00002 0.00000 69 5D+1 -0.02116 0.00000 0.00008 0.02478 -0.02381 70 5D-1 -0.04373 0.00000 -0.00005 -0.01479 -0.00562 71 5D+2 0.00000 0.02978 -0.05353 0.00017 0.00000 72 5D-2 0.00000 0.02022 -0.01419 0.00005 0.00000 73 5 N 1S 0.00000 0.00000 -0.01208 0.00004 0.00000 74 2S 0.00000 0.00000 -0.02334 0.00008 0.00000 75 2PX 0.00000 0.00000 -0.04247 0.00013 0.00000 76 2PY 0.00000 -0.10145 0.00000 0.00000 0.00000 77 2PZ 0.00000 -0.00001 0.00014 0.04439 0.00000 78 3S 0.00000 0.00000 0.16788 -0.00057 0.00000 79 3PX 0.00000 0.00000 -0.07520 0.00023 0.00000 80 3PY 0.00000 -0.09319 0.00000 -0.00001 0.00000 81 3PZ 0.00000 -0.00001 0.00053 0.16061 0.00000 82 4S 0.00000 0.00002 -1.60315 0.00531 0.00000 83 4PX -0.00001 -0.00002 1.43516 -0.00469 -0.00001 84 4PY -0.00002 -0.78615 -0.00003 0.00001 0.00000 85 4PZ 0.00000 -0.00004 0.00003 -0.01182 0.00000 86 5D 0 0.00000 0.00000 0.06877 -0.00023 0.00000 87 5D+1 0.00000 0.00000 -0.00010 -0.03124 0.00000 88 5D-1 0.01947 0.00000 -0.00001 0.00000 -0.00884 89 5D+2 0.00000 0.00000 0.06923 -0.00022 0.00000 90 5D-2 0.00000 -0.04208 0.00000 0.00000 0.00000 91 6 H 1S 0.00000 0.00000 0.03205 -0.00010 0.00000 92 2S 0.00000 0.00000 -0.55663 0.00184 0.00000 93 3S 0.00000 0.00000 -0.10024 0.00032 0.00000 94 4PX 0.00000 0.00000 0.04774 -0.00015 0.00000 95 4PY 0.00000 -0.07443 0.00000 0.00000 0.00000 96 4PZ 0.00000 0.00000 -0.00011 -0.03600 0.00000 97 7 H 1S 0.00000 -0.03569 0.06657 -0.00022 0.00000 98 2S -0.00001 -0.51312 0.89304 -0.00293 0.00000 99 3S 0.00000 0.33518 -0.01153 0.00004 0.00001 100 4PX 0.00000 -0.01491 -0.01517 0.00005 0.00000 101 4PY 0.00000 -0.02768 -0.01074 0.00004 0.00000 102 4PZ 0.01768 0.00000 -0.00001 -0.00126 -0.00916 103 8 H 1S 0.00000 0.04565 0.02830 -0.00010 0.00000 104 2S 0.00000 0.39519 -0.04716 0.00014 -0.00001 105 3S -0.00001 -0.21682 -0.08746 0.00030 -0.00001 106 4PX 0.00000 -0.02200 -0.02652 0.00009 0.00000 107 4PY 0.00000 0.02571 -0.03077 0.00010 0.00000 108 4PZ 0.01160 0.00000 0.00003 0.01101 0.01070 109 9 H 1S 0.00000 -0.04565 0.02830 -0.00009 0.00000 110 2S 0.00000 -0.39519 -0.04716 0.00016 0.00001 111 3S 0.00001 0.21682 -0.08746 0.00029 0.00001 112 4PX 0.00000 0.02200 -0.02652 0.00009 0.00000 113 4PY 0.00000 0.02570 0.03077 -0.00010 0.00000 114 4PZ -0.01160 0.00000 0.00004 0.01101 -0.01070 115 10 H 1S 0.00000 0.03569 0.06657 -0.00022 0.00000 116 2S 0.00000 0.51310 0.89304 -0.00294 -0.00001 117 3S 0.00000 -0.33518 -0.01153 0.00004 -0.00002 118 4PX 0.00000 0.01491 -0.01517 0.00005 0.00000 119 4PY 0.00000 -0.02768 0.01074 -0.00004 0.00000 120 4PZ -0.01768 0.00000 0.00000 -0.00126 0.00916 41 42 43 44 45 V V V V V Eigenvalues -- 0.60563 0.60588 0.66044 0.66667 0.66969 1 1 C 1S -0.03377 0.01129 0.03542 0.00476 0.00000 2 2S -0.06411 0.02063 0.07210 0.00914 0.00000 3 2PX 0.07502 -0.14412 -0.04648 -0.05926 0.00001 4 2PY -0.10635 -0.03821 0.10394 0.08778 -0.00008 5 2PZ -0.00001 -0.00001 0.00000 0.00000 0.05982 6 3S 0.45123 -0.15422 -0.61484 -0.12484 0.00002 7 3PX 0.20600 -0.52235 -0.15316 -0.06616 0.00000 8 3PY -0.41276 -0.06400 0.34296 0.25489 -0.00018 9 3PZ -0.00002 -0.00002 0.00001 0.00002 0.11541 10 4S -0.90482 -0.37519 1.27343 -1.04795 -0.00002 11 4PX -1.11993 2.05498 0.90204 1.06765 0.00021 12 4PY 1.98262 -0.46791 -1.08913 -2.29142 0.00066 13 4PZ 0.00010 0.00005 -0.00002 -0.00012 -0.73577 14 5D 0 -0.00769 -0.01779 -0.03059 0.00278 -0.00002 15 5D+1 0.00000 0.00000 0.00000 0.00000 -0.01520 16 5D-1 0.00000 0.00000 0.00001 0.00000 -0.02790 17 5D+2 0.06885 -0.06695 -0.07289 -0.03662 -0.00001 18 5D-2 0.04570 0.01915 -0.05247 0.02346 0.00002 19 2 C 1S -0.01494 -0.01333 0.03843 0.00046 0.00001 20 2S -0.02863 -0.02762 0.07571 -0.00071 0.00001 21 2PX 0.01146 -0.08864 0.04825 -0.12937 0.00006 22 2PY -0.12231 0.02250 0.05162 -0.15972 0.00002 23 2PZ -0.00001 0.00000 0.00001 -0.00001 -0.02630 24 3S 0.17690 0.24888 -0.53990 0.08505 -0.00009 25 3PX -0.01029 -0.28765 0.20850 -0.34934 0.00020 26 3PY -0.37754 0.05570 0.20638 -0.40326 0.00008 27 3PZ -0.00002 -0.00001 0.00002 -0.00004 -0.06885 28 4S -0.80487 1.09357 1.81743 3.03483 0.00055 29 4PX 0.17177 1.11242 -0.58164 3.17294 -0.00057 30 4PY 0.72799 -0.24863 -0.68119 3.08492 -0.00059 31 4PZ 0.00004 0.00002 -0.00007 0.00030 0.24317 32 5D 0 -0.01401 -0.03688 -0.02290 -0.03596 0.00000 33 5D+1 0.00000 0.00000 0.00001 0.00000 0.01799 34 5D-1 0.00000 0.00000 0.00000 0.00000 0.02831 35 5D+2 -0.03161 -0.01457 0.03001 -0.04840 -0.00001 36 5D-2 -0.02535 -0.07420 0.07447 -0.05135 0.00002 37 3 C 1S 0.01495 -0.01333 0.03843 -0.00046 0.00001 38 2S 0.02863 -0.02761 0.07571 0.00071 0.00001 39 2PX -0.01144 -0.08864 0.04825 0.12937 0.00005 40 2PY -0.12231 -0.02253 -0.05162 -0.15973 -0.00002 41 2PZ -0.00001 -0.00001 0.00000 0.00000 -0.02630 42 3S -0.17695 0.24884 -0.53990 -0.08507 -0.00008 43 3PX 0.01035 -0.28765 0.20848 0.34935 0.00019 44 3PY -0.37753 -0.05578 -0.20638 -0.40328 -0.00006 45 3PZ -0.00002 -0.00002 0.00000 -0.00001 -0.06885 46 4S 0.80464 1.09374 1.81751 -3.03476 0.00063 47 4PX -0.17199 1.11239 -0.58154 -3.17289 -0.00046 48 4PY 0.72794 0.24877 0.68114 3.08506 0.00047 49 4PZ 0.00004 0.00005 0.00001 0.00004 0.24317 50 5D 0 0.01402 -0.03688 -0.02290 0.03596 0.00000 51 5D+1 0.00000 0.00001 0.00000 0.00000 0.01799 52 5D-1 0.00000 0.00001 0.00000 -0.00001 -0.02831 53 5D+2 0.03161 -0.01456 0.03001 0.04840 -0.00001 54 5D-2 -0.02537 0.07419 -0.07448 -0.05135 -0.00002 55 4 C 1S 0.03377 0.01130 0.03542 -0.00476 0.00000 56 2S 0.06411 0.02065 0.07210 -0.00914 0.00000 57 2PX -0.07500 -0.14413 -0.04648 0.05926 0.00000 58 2PY -0.10636 0.03819 -0.10394 0.08778 0.00007 59 2PZ -0.00001 0.00000 -0.00001 0.00001 0.05982 60 3S -0.45120 -0.15432 -0.61484 0.12483 0.00003 61 3PX -0.20590 -0.52239 -0.15317 0.06617 0.00000 62 3PY -0.41276 0.06393 -0.34296 0.25490 0.00016 63 3PZ -0.00002 -0.00002 -0.00002 0.00002 0.11541 64 4S 0.90490 -0.37499 1.27338 1.04797 -0.00006 65 4PX 1.11954 2.05524 0.90210 -1.06770 0.00024 66 4PY 1.98248 0.46827 1.08916 -2.29141 -0.00051 67 4PZ 0.00014 0.00011 0.00011 -0.00017 -0.73577 68 5D 0 0.00769 -0.01779 -0.03059 -0.00278 -0.00002 69 5D+1 0.00000 0.00000 0.00000 0.00000 -0.01520 70 5D-1 0.00000 0.00001 0.00001 0.00000 0.02790 71 5D+2 -0.06883 -0.06697 -0.07288 0.03662 0.00000 72 5D-2 0.04571 -0.01914 0.05248 0.02346 -0.00002 73 5 N 1S 0.00000 -0.00186 0.00611 0.00000 -0.00001 74 2S 0.00000 -0.00260 0.01291 0.00000 -0.00001 75 2PX 0.00002 -0.15290 0.01707 0.00000 -0.00007 76 2PY -0.01578 0.00000 0.00000 0.00044 0.00001 77 2PZ 0.00000 0.00000 0.00001 0.00000 -0.24247 78 3S 0.00000 0.01900 -0.07350 0.00000 0.00006 79 3PX 0.00004 -0.36655 0.04160 -0.00001 -0.00012 80 3PY -0.03110 0.00000 0.00000 -0.06019 0.00005 81 3PZ 0.00000 -0.00001 0.00002 -0.00002 -0.85136 82 4S 0.00009 -0.86969 -0.05028 -0.00002 -0.00049 83 4PX 0.00001 -0.14246 -0.60541 0.00000 -0.00003 84 4PY -0.25638 -0.00003 0.00001 0.34884 -0.00010 85 4PZ -0.00001 -0.00003 -0.00007 0.00005 1.64977 86 5D 0 0.00000 0.03504 0.00587 0.00000 0.00001 87 5D+1 0.00000 0.00000 0.00000 0.00000 0.02300 88 5D-1 0.00000 -0.00001 0.00000 0.00000 0.00000 89 5D+2 0.00000 0.03478 0.00751 0.00000 0.00000 90 5D-2 0.00937 0.00000 0.00000 0.01466 0.00000 91 6 H 1S 0.00000 0.02155 -0.03217 0.00000 0.00001 92 2S -0.00008 0.71999 0.26214 0.00001 0.00026 93 3S 0.00010 -0.97005 -0.00527 -0.00001 -0.00034 94 4PX 0.00000 0.00203 -0.04773 0.00000 0.00002 95 4PY 0.05959 0.00001 0.00000 0.00838 0.00000 96 4PZ 0.00000 0.00001 0.00000 0.00000 0.04653 97 7 H 1S -0.03512 -0.00144 0.00924 0.01683 -0.00001 98 2S 0.43670 -0.37158 -0.27668 -0.52026 -0.00002 99 3S 1.52180 -0.50301 -1.14342 -0.99284 0.00037 100 4PX -0.00310 0.01310 0.02997 0.02239 0.00000 101 4PY 0.08942 -0.02951 -0.08523 -0.06903 0.00002 102 4PZ 0.00001 0.00000 0.00000 0.00000 -0.03300 103 8 H 1S -0.01999 -0.01788 0.00315 -0.02301 0.00001 104 2S -0.00426 -0.08046 -0.24363 0.72699 -0.00016 105 3S 0.63971 0.66236 -0.90334 1.75210 -0.00049 106 4PX 0.02503 0.01100 -0.05391 0.08287 -0.00002 107 4PY 0.00499 0.01539 -0.03761 0.05588 -0.00002 108 4PZ 0.00000 0.00000 0.00000 0.00001 -0.00299 109 9 H 1S 0.01999 -0.01788 0.00315 0.02301 0.00001 110 2S 0.00428 -0.08046 -0.24361 -0.72700 -0.00014 111 3S -0.63985 0.66222 -0.90330 -1.75215 -0.00043 112 4PX -0.02503 0.01099 -0.05391 -0.08287 -0.00002 113 4PY 0.00499 -0.01539 0.03761 0.05588 0.00001 114 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00299 115 10 H 1S 0.03512 -0.00144 0.00924 -0.01683 -0.00001 116 2S -0.43662 -0.37168 -0.27670 0.52025 -0.00004 117 3S -1.52169 -0.50334 -1.14344 0.99285 0.00034 118 4PX 0.00310 0.01310 0.02997 -0.02239 0.00000 119 4PY 0.08941 0.02953 0.08523 -0.06903 -0.00002 120 4PZ 0.00000 0.00000 0.00001 -0.00001 -0.03300 46 47 48 49 50 V V V V V Eigenvalues -- 0.67115 0.71338 0.74929 0.78314 0.80437 1 1 C 1S 0.00183 0.04054 0.05179 0.01607 -0.01057 2 2S -0.00112 0.07829 0.09755 0.02884 -0.01788 3 2PX 0.02399 -0.00652 0.10682 0.16215 0.02378 4 2PY -0.16613 0.00540 -0.02349 0.00866 0.09471 5 2PZ -0.00003 0.00000 0.00000 0.00001 0.00000 6 3S 0.15449 -0.60594 -0.74457 -0.17385 0.08131 7 3PX 0.03804 0.05230 0.17884 0.30894 -0.02565 8 3PY -0.37394 0.01127 0.10708 0.08711 0.21469 9 3PZ -0.00007 0.00000 0.00001 0.00001 0.00000 10 4S -0.15958 4.35355 3.94346 0.34545 1.90095 11 4PX 0.29099 -0.35655 -1.70770 -1.54646 -1.54905 12 4PY 1.48501 1.29620 -0.22596 -2.98756 3.16841 13 4PZ 0.00043 0.00008 -0.00006 -0.00023 0.00015 14 5D 0 -0.04292 -0.03720 -0.10100 -0.03184 -0.00682 15 5D+1 0.00001 0.00001 0.00000 0.00000 0.00000 16 5D-1 0.00002 0.00000 0.00001 0.00000 0.00000 17 5D+2 -0.01721 0.02168 0.03950 0.06984 0.05368 18 5D-2 0.05146 0.04719 -0.06146 -0.11712 -0.03161 19 2 C 1S 0.01245 0.04098 -0.05065 -0.02898 -0.02492 20 2S 0.02411 0.07816 -0.09667 -0.05311 -0.05511 21 2PX 0.12474 0.09277 0.09616 0.15329 -0.01627 22 2PY 0.04223 -0.14016 -0.06528 -0.04876 -0.00012 23 2PZ 0.00002 0.00000 0.00000 0.00000 0.00000 24 3S -0.20602 -0.60441 0.77720 0.35970 0.60077 25 3PX 0.42609 0.21584 0.16784 0.41017 -0.09089 26 3PY 0.14368 -0.33473 -0.13106 -0.16914 0.36934 27 3PZ 0.00005 -0.00001 0.00000 0.00000 0.00002 28 4S 1.21168 0.57669 -3.87354 1.24164 -1.63273 29 4PX -1.14807 -3.10579 -0.99358 -0.94960 -2.22954 30 4PY -1.18053 0.67460 1.35294 3.24915 -1.90966 31 4PZ -0.00022 -0.00008 0.00005 0.00016 -0.00019 32 5D 0 -0.00804 -0.03015 0.04734 0.03731 -0.04782 33 5D+1 -0.00001 0.00000 0.00000 0.00000 0.00000 34 5D-1 -0.00001 0.00001 0.00001 0.00000 0.00001 35 5D+2 -0.02356 -0.10432 -0.12288 -0.05618 -0.02473 36 5D-2 0.03427 0.04986 0.05203 -0.00281 -0.01057 37 3 C 1S 0.01245 -0.04098 -0.05065 0.02898 -0.02492 38 2S 0.02411 -0.07816 -0.09667 0.05311 -0.05511 39 2PX 0.12473 -0.09277 0.09617 -0.15329 -0.01627 40 2PY -0.04223 -0.14016 0.06528 -0.04875 0.00012 41 2PZ 0.00001 -0.00001 0.00001 -0.00001 0.00000 42 3S -0.20602 0.60442 0.77720 -0.35970 0.60075 43 3PX 0.42608 -0.21585 0.16785 -0.41018 -0.09090 44 3PY -0.14367 -0.33473 0.13106 -0.16913 -0.36934 45 3PZ 0.00004 -0.00003 0.00001 -0.00002 -0.00002 46 4S 1.21177 -0.57671 -3.87351 -1.24167 -1.63270 47 4PX -1.14793 3.10581 -0.99363 0.94971 -2.22951 48 4PY 1.18047 0.67450 -1.35296 3.24909 1.90977 49 4PZ -0.00008 0.00015 -0.00011 0.00020 0.00002 50 5D 0 -0.00805 0.03015 0.04734 -0.03731 -0.04782 51 5D+1 -0.00001 0.00000 -0.00001 0.00000 0.00000 52 5D-1 0.00001 -0.00001 0.00000 0.00000 0.00001 53 5D+2 -0.02357 0.10433 -0.12289 0.05618 -0.02473 54 5D-2 -0.03426 0.04985 -0.05202 -0.00282 0.01057 55 4 C 1S 0.00183 -0.04053 0.05179 -0.01607 -0.01057 56 2S -0.00112 -0.07829 0.09755 -0.02883 -0.01788 57 2PX 0.02400 0.00652 0.10683 -0.16215 0.02377 58 2PY 0.16612 0.00540 0.02349 0.00867 -0.09471 59 2PZ -0.00002 0.00000 0.00000 -0.00001 -0.00001 60 3S 0.15448 0.60594 -0.74458 0.17384 0.08133 61 3PX 0.03805 -0.05230 0.17884 -0.30894 -0.02567 62 3PY 0.37393 0.01127 -0.10709 0.08712 -0.21469 63 3PZ -0.00003 0.00000 0.00000 -0.00001 -0.00002 64 4S -0.15959 -4.35353 3.94348 -0.34543 1.90089 65 4PX 0.29098 0.35658 -1.70771 1.54636 -1.54914 66 4PY -1.48495 1.29618 0.22603 -2.98756 -3.16836 67 4PZ 0.00026 0.00008 -0.00004 -0.00011 -0.00023 68 5D 0 -0.04292 0.03720 -0.10100 0.03184 -0.00682 69 5D+1 0.00000 0.00000 0.00001 -0.00001 0.00000 70 5D-1 -0.00001 0.00000 0.00001 0.00000 -0.00001 71 5D+2 -0.01722 -0.02168 0.03951 -0.06984 0.05368 72 5D-2 -0.05146 0.04719 0.06145 -0.11711 0.03160 73 5 N 1S -0.01370 0.00000 0.01055 0.00000 0.04728 74 2S -0.02421 0.00000 0.02021 0.00000 0.08739 75 2PX -0.18806 0.00000 -0.12597 0.00000 0.01269 76 2PY 0.00000 -0.10914 0.00000 0.11988 0.00000 77 2PZ 0.00010 -0.00001 0.00000 0.00001 0.00000 78 3S 0.13051 0.00000 -0.14342 0.00000 -0.53904 79 3PX -0.40723 -0.00001 -0.27648 0.00000 0.01374 80 3PY 0.00001 -0.33173 0.00000 0.33197 0.00000 81 3PZ 0.00035 -0.00002 -0.00001 0.00002 -0.00001 82 4S -1.16481 0.00000 0.25417 0.00001 -1.10267 83 4PX 0.34628 0.00003 1.26944 -0.00004 1.74366 84 4PY -0.00002 1.76352 -0.00002 -1.90829 -0.00002 85 4PZ -0.00071 0.00009 0.00005 -0.00011 0.00011 86 5D 0 0.01589 0.00000 0.01627 0.00000 -0.00062 87 5D+1 -0.00001 0.00000 0.00000 0.00000 0.00000 88 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 89 5D+2 0.00932 0.00000 0.00381 0.00000 0.02748 90 5D-2 0.00000 -0.03371 0.00000 0.00693 0.00000 91 6 H 1S 0.02303 0.00000 0.00770 0.00000 0.02625 92 2S 0.53976 0.00000 -0.30404 0.00000 -0.78182 93 3S -0.77486 0.00000 -0.30688 0.00000 -0.29594 94 4PX 0.04621 0.00000 0.11059 0.00000 0.13243 95 4PY 0.00000 0.00394 0.00000 0.02212 0.00000 96 4PZ -0.00001 0.00000 0.00001 0.00000 0.00001 97 7 H 1S -0.03044 0.03331 -0.00003 -0.03476 0.02895 98 2S 0.00526 0.08391 -0.40572 -0.97026 1.33362 99 3S 0.91718 -0.02119 -0.24774 -0.52323 0.77688 100 4PX -0.01523 0.02612 0.02336 0.04037 0.00103 101 4PY 0.05741 -0.06624 -0.05569 -0.00625 0.02354 102 4PZ 0.00002 0.00000 0.00000 0.00000 0.00000 103 8 H 1S 0.01334 0.00635 -0.01316 0.00221 -0.04812 104 2S -0.33103 -0.84784 0.49124 0.50691 -0.97176 105 3S -1.02287 -0.71873 0.27893 0.14666 -0.65404 106 4PX -0.05197 -0.06168 0.06512 0.03034 0.03799 107 4PY -0.03550 -0.07644 0.04480 0.00787 -0.01212 108 4PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 109 9 H 1S 0.01334 -0.00635 -0.01316 -0.00221 -0.04812 110 2S -0.33101 0.84784 0.49125 -0.50689 -0.97179 111 3S -1.02281 0.71873 0.27893 -0.14665 -0.65406 112 4PX -0.05196 0.06168 0.06512 -0.03034 0.03799 113 4PY 0.03550 -0.07644 -0.04480 0.00787 0.01212 114 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 10 H 1S -0.03044 -0.03331 -0.00003 0.03476 0.02895 116 2S 0.00524 -0.08391 -0.40573 0.97024 1.33363 117 3S 0.91714 0.02119 -0.24775 0.52321 0.77688 118 4PX -0.01523 -0.02612 0.02336 -0.04037 0.00103 119 4PY -0.05741 -0.06624 0.05569 -0.00624 -0.02355 120 4PZ 0.00001 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 V V V V V Eigenvalues -- 0.82148 0.93114 0.95546 0.96026 1.04337 1 1 C 1S 0.05122 -0.00989 -0.02444 0.00009 0.03072 2 2S 0.10038 -0.03036 -0.05028 0.00018 0.06710 3 2PX 0.02642 -0.00603 -0.04048 0.00015 -0.01149 4 2PY -0.09116 -0.06756 0.06307 -0.00023 0.01946 5 2PZ -0.00001 0.00000 -0.00013 -0.03425 0.00000 6 3S -0.82843 0.47440 0.56110 -0.00196 -0.85772 7 3PX 0.23916 -0.03146 0.04815 -0.00015 -0.35023 8 3PY -0.24512 0.17309 0.29922 -0.00106 -0.07429 9 3PZ -0.00001 0.00001 -0.00016 -0.04636 -0.00002 10 4S 1.19038 2.53666 -1.09544 0.00375 9.39072 11 4PX 0.04999 1.94915 -1.06217 0.00410 -3.40601 12 4PY 1.14392 -0.45763 -0.38540 0.00118 5.35679 13 4PZ 0.00006 0.00003 0.00026 0.09608 0.00023 14 5D 0 -0.04301 -0.10684 0.02122 -0.00006 -0.05714 15 5D+1 0.00000 0.00001 -0.00037 -0.11089 0.00000 16 5D-1 0.00000 0.00000 0.00111 0.30445 0.00002 17 5D+2 0.01961 0.00816 0.01904 -0.00006 0.05531 18 5D-2 -0.04033 0.06971 0.04112 -0.00014 -0.11431 19 2 C 1S -0.03276 -0.04118 0.02343 -0.00008 -0.04570 20 2S -0.05642 -0.08522 0.05101 -0.00018 -0.09803 21 2PX 0.10096 0.00759 0.00430 -0.00001 -0.01381 22 2PY 0.09168 0.06273 0.03395 -0.00012 -0.02731 23 2PZ 0.00001 0.00001 -0.00014 -0.03964 0.00000 24 3S 0.30138 0.82018 -0.53549 0.00190 1.30436 25 3PX -0.02929 0.19940 -0.08956 0.00035 -0.11323 26 3PY 0.23975 0.03688 -0.08318 0.00032 -0.15745 27 3PZ 0.00001 0.00001 -0.00029 -0.07983 -0.00001 28 4S -1.38505 -2.78915 -0.25223 0.00149 -15.47999 29 4PX 2.43890 -1.66524 1.03123 -0.00354 -7.29636 30 4PY 0.31989 -2.23001 1.08317 -0.00382 -5.33618 31 4PZ 0.00012 -0.00019 0.00020 0.03140 -0.00055 32 5D 0 0.09401 0.01893 0.01386 -0.00003 0.10954 33 5D+1 0.00000 -0.00001 0.00093 0.26481 0.00000 34 5D-1 -0.00001 -0.00001 0.00068 0.18610 -0.00001 35 5D+2 -0.01551 0.05717 0.05810 -0.00021 -0.00294 36 5D-2 -0.01552 -0.04701 -0.04551 0.00014 -0.01483 37 3 C 1S 0.03276 0.04118 0.02343 -0.00008 0.04570 38 2S 0.05642 0.08522 0.05101 -0.00018 0.09803 39 2PX -0.10096 -0.00759 0.00430 -0.00002 0.01380 40 2PY 0.09168 0.06273 -0.03396 0.00013 -0.02730 41 2PZ 0.00000 0.00000 -0.00014 -0.03964 0.00000 42 3S -0.30139 -0.82018 -0.53549 0.00196 -1.30436 43 3PX 0.02930 -0.19940 -0.08956 0.00032 0.11322 44 3PY 0.23976 0.03688 0.08318 -0.00029 -0.15745 45 3PZ 0.00002 0.00000 -0.00028 -0.07983 -0.00001 46 4S 1.38508 2.78915 -0.25221 0.00040 15.48001 47 4PX -2.43885 1.66518 1.03121 -0.00396 7.29621 48 4PY 0.31993 -2.23007 -1.08320 0.00406 -5.33640 49 4PZ -0.00008 -0.00005 0.00008 0.03140 -0.00001 50 5D 0 -0.09401 -0.01893 0.01386 -0.00005 -0.10954 51 5D+1 0.00001 -0.00001 0.00094 0.26481 0.00003 52 5D-1 0.00001 0.00001 -0.00069 -0.18610 0.00001 53 5D+2 0.01551 -0.05718 0.05810 -0.00023 0.00294 54 5D-2 -0.01552 -0.04701 0.04551 -0.00017 -0.01484 55 4 C 1S -0.05122 0.00989 -0.02444 0.00009 -0.03072 56 2S -0.10037 0.03036 -0.05028 0.00019 -0.06710 57 2PX -0.02643 0.00602 -0.04048 0.00015 0.01149 58 2PY -0.09116 -0.06756 -0.06307 0.00023 0.01946 59 2PZ -0.00001 0.00000 -0.00013 -0.03425 0.00000 60 3S 0.82843 -0.47440 0.56110 -0.00208 0.85772 61 3PX -0.23916 0.03147 0.04814 -0.00018 0.35023 62 3PY -0.24511 0.17309 -0.29923 0.00108 -0.07430 63 3PZ -0.00002 0.00001 -0.00019 -0.04636 0.00000 64 4S -1.19041 -2.53666 -1.09544 0.00432 -9.39073 65 4PX -0.04992 -1.94916 -1.06215 0.00365 3.40618 66 4PY 1.14398 -0.45756 0.38544 -0.00167 5.35671 67 4PZ 0.00006 -0.00010 0.00030 0.09608 0.00041 68 5D 0 0.04301 0.10684 0.02122 -0.00011 0.05714 69 5D+1 0.00000 0.00000 -0.00038 -0.11090 -0.00003 70 5D-1 -0.00001 0.00000 -0.00112 -0.30445 -0.00002 71 5D+2 -0.01961 -0.00816 0.01904 -0.00009 -0.05531 72 5D-2 -0.04033 0.06971 -0.04112 0.00017 -0.11431 73 5 N 1S 0.00000 0.00000 0.04269 -0.00016 0.00000 74 2S 0.00000 0.00000 0.08257 -0.00030 0.00000 75 2PX 0.00000 0.00000 -0.08589 0.00031 0.00000 76 2PY -0.14064 -0.13901 0.00000 -0.00001 0.03410 77 2PZ -0.00001 -0.00001 -0.00004 -0.00761 0.00000 78 3S 0.00001 0.00000 -0.65929 0.00245 0.00000 79 3PX -0.00001 -0.00001 -0.46030 0.00166 0.00000 80 3PY -0.38357 -0.58914 0.00001 -0.00003 0.22613 81 3PZ -0.00002 -0.00004 0.00002 0.02007 0.00001 82 4S 0.00001 0.00000 3.10015 -0.01141 0.00001 83 4PX 0.00001 0.00005 3.48466 -0.01255 -0.00001 84 4PY 1.31687 3.10553 -0.00006 0.00013 0.27412 85 4PZ 0.00007 0.00019 -0.00023 -0.14307 0.00001 86 5D 0 0.00000 0.00000 -0.05159 0.00017 0.00000 87 5D+1 0.00000 0.00001 -0.00047 -0.12927 -0.00001 88 5D-1 0.00000 0.00000 0.00000 0.00000 -0.00001 89 5D+2 0.00000 0.00000 0.02256 -0.00007 0.00000 90 5D-2 -0.06437 -0.00112 0.00000 0.00001 -0.03613 91 6 H 1S 0.00000 0.00000 -0.06538 0.00025 0.00000 92 2S 0.00001 0.00000 -2.25331 0.00816 0.00000 93 3S 0.00000 0.00000 -0.46871 0.00168 0.00000 94 4PX 0.00000 0.00000 0.21892 -0.00077 0.00000 95 4PY -0.00502 0.13822 0.00000 0.00002 -0.02733 96 4PZ 0.00000 0.00002 -0.00071 -0.19174 -0.00001 97 7 H 1S 0.03547 -0.02613 -0.03024 0.00011 0.05736 98 2S -0.00954 -0.90507 0.44220 -0.00169 0.94406 99 3S 0.20804 -0.50907 0.06238 -0.00029 1.10996 100 4PX 0.00039 0.00162 -0.06012 0.00023 0.00178 101 4PY -0.07012 0.03957 0.01601 -0.00004 -0.06648 102 4PZ -0.00001 0.00001 -0.00062 -0.17229 -0.00002 103 8 H 1S 0.03172 -0.04209 0.03325 -0.00012 -0.06739 104 2S 1.33083 -0.48471 0.63486 -0.00228 -1.20799 105 3S 0.60991 -0.50398 0.32945 -0.00118 -1.47090 106 4PX 0.03852 0.02468 -0.05820 0.00022 0.06756 107 4PY -0.01014 0.04234 -0.01334 0.00006 0.04372 108 4PZ 0.00000 0.00001 -0.00067 -0.18912 0.00001 109 9 H 1S -0.03172 0.04209 0.03325 -0.00012 0.06739 110 2S -1.33081 0.48472 0.63487 -0.00233 1.20799 111 3S -0.60989 0.50398 0.32945 -0.00124 1.47090 112 4PX -0.03852 -0.02468 -0.05820 0.00022 -0.06756 113 4PY -0.01014 0.04234 0.01334 -0.00004 0.04373 114 4PZ 0.00000 0.00001 -0.00067 -0.18912 -0.00002 115 10 H 1S -0.03547 0.02613 -0.03024 0.00011 -0.05736 116 2S 0.00952 0.90508 0.44220 -0.00154 -0.94407 117 3S -0.20806 0.50907 0.06237 -0.00016 -1.10996 118 4PX -0.00039 -0.00162 -0.06012 0.00023 -0.00178 119 4PY -0.07012 0.03957 -0.01601 0.00007 -0.06648 120 4PZ 0.00000 0.00001 -0.00062 -0.17229 -0.00002 56 57 58 59 60 V V V V V Eigenvalues -- 1.09420 1.13089 1.13309 1.17625 1.18343 1 1 C 1S 0.00000 0.00000 -0.00262 0.00000 0.00000 2 2S 0.00000 0.00000 -0.00236 0.00000 0.00000 3 2PX 0.00000 -0.00001 0.02824 0.00000 0.00000 4 2PY 0.00000 0.00002 -0.07260 0.00000 0.00002 5 2PZ 0.01631 -0.03031 -0.00001 -0.02825 0.01574 6 3S -0.00004 -0.00003 0.08259 0.00003 0.00001 7 3PX 0.00000 0.00003 -0.22782 0.00001 0.00000 8 3PY 0.00000 0.00007 -0.37057 0.00001 0.00000 9 3PZ 0.04656 -0.08456 -0.00004 -0.02519 0.00608 10 4S 0.00038 0.00087 -3.32248 -0.00015 -0.00026 11 4PX -0.00003 -0.00026 0.92839 0.00011 -0.00009 12 4PY 0.00025 0.00055 -2.36185 -0.00015 -0.00007 13 4PZ -0.02363 0.17903 -0.00009 0.19401 -0.12851 14 5D 0 0.00001 0.00000 -0.00866 0.00006 0.00001 15 5D+1 0.28186 -0.31942 -0.00008 0.27705 -0.14243 16 5D-1 -0.00532 0.14870 0.00001 0.41738 -0.23787 17 5D+2 -0.00002 0.00005 -0.14146 0.00001 0.00005 18 5D-2 -0.00002 0.00006 -0.25743 -0.00003 0.00005 19 2 C 1S 0.00000 0.00000 0.00379 0.00000 0.00000 20 2S 0.00000 0.00000 0.00783 0.00000 0.00000 21 2PX 0.00000 0.00001 -0.05649 0.00000 0.00001 22 2PY 0.00000 0.00001 -0.06133 0.00000 0.00001 23 2PZ -0.01430 -0.03783 -0.00002 0.00916 -0.03275 24 3S 0.00005 0.00006 -0.11728 -0.00001 -0.00004 25 3PX 0.00000 0.00000 0.00296 0.00000 0.00000 26 3PY 0.00001 0.00003 -0.14458 0.00000 0.00000 27 3PZ -0.01411 -0.08234 -0.00003 0.01692 -0.06116 28 4S -0.00031 -0.00084 2.12687 0.00029 -0.00004 29 4PX -0.00022 -0.00040 0.87342 0.00013 0.00012 30 4PY -0.00018 -0.00022 0.23499 0.00008 0.00010 31 4PZ 0.02997 0.11223 0.00008 -0.02395 0.17639 32 5D 0 0.00003 0.00004 -0.10637 0.00000 0.00006 33 5D+1 -0.17766 0.28876 0.00009 -0.06820 0.19285 34 5D-1 0.41682 0.00924 0.00004 0.07844 0.14691 35 5D+2 0.00002 -0.00003 0.09220 0.00001 -0.00001 36 5D-2 0.00000 -0.00007 0.27708 0.00001 -0.00007 37 3 C 1S 0.00000 0.00000 0.00379 0.00000 0.00000 38 2S 0.00000 0.00000 0.00783 0.00000 0.00000 39 2PX 0.00000 0.00001 -0.05649 0.00000 0.00001 40 2PY 0.00000 -0.00001 0.06133 0.00000 -0.00001 41 2PZ -0.01430 0.03783 0.00001 -0.00916 -0.03276 42 3S 0.00002 -0.00002 -0.11727 0.00001 -0.00004 43 3PX 0.00001 0.00000 0.00296 0.00000 0.00001 44 3PY -0.00001 -0.00003 0.14458 0.00000 0.00000 45 3PZ -0.01411 0.08234 0.00002 -0.01692 -0.06116 46 4S 0.00018 0.00008 2.12677 -0.00025 -0.00002 47 4PX -0.00001 0.00011 0.87336 -0.00011 0.00012 48 4PY 0.00000 -0.00014 -0.23497 0.00008 -0.00012 49 4PZ 0.02997 -0.11223 0.00001 0.02395 0.17639 50 5D 0 -0.00006 0.00000 -0.10637 0.00001 0.00003 51 5D+1 -0.17767 -0.28876 -0.00005 0.06820 0.19284 52 5D-1 -0.41682 0.00925 -0.00003 0.07844 -0.14692 53 5D+2 -0.00002 -0.00001 0.09218 0.00000 -0.00002 54 5D-2 0.00002 0.00006 -0.27709 -0.00001 0.00004 55 4 C 1S 0.00000 0.00000 -0.00262 0.00000 0.00000 56 2S 0.00000 0.00000 -0.00236 0.00000 0.00000 57 2PX 0.00000 -0.00001 0.02825 0.00000 0.00000 58 2PY 0.00000 -0.00001 0.07260 0.00000 -0.00002 59 2PZ 0.01631 0.03031 0.00001 0.02825 0.01574 60 3S -0.00001 0.00000 0.08259 -0.00003 0.00001 61 3PX 0.00001 0.00005 -0.22781 -0.00001 0.00000 62 3PY -0.00001 -0.00007 0.37058 0.00001 0.00000 63 3PZ 0.04656 0.08456 0.00003 0.02519 0.00608 64 4S 0.00009 0.00031 -3.32242 0.00010 -0.00027 65 4PX 0.00008 -0.00007 0.92844 -0.00009 -0.00007 66 4PY -0.00004 -0.00026 2.36178 -0.00009 0.00010 67 4PZ -0.02364 -0.17903 0.00013 -0.19401 -0.12851 68 5D 0 0.00001 0.00004 -0.00867 0.00002 0.00005 69 5D+1 0.28186 0.31942 0.00007 -0.27704 -0.14242 70 5D-1 0.00532 0.14869 0.00005 0.41739 0.23788 71 5D+2 -0.00002 0.00002 -0.14144 0.00003 0.00008 72 5D-2 -0.00002 -0.00007 0.25744 0.00001 -0.00003 73 5 N 1S -0.00001 -0.00001 0.06278 0.00000 0.00001 74 2S -0.00001 -0.00002 0.13606 0.00000 0.00001 75 2PX 0.00000 -0.00001 0.04202 0.00000 -0.00001 76 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 77 2PZ -0.01156 0.00000 0.00000 0.00000 0.05423 78 3S 0.00010 0.00026 -1.45556 -0.00001 -0.00011 79 3PX 0.00001 -0.00003 0.15003 0.00000 0.00000 80 3PY 0.00000 0.00001 0.00000 -0.00001 0.00000 81 3PZ -0.00270 0.00000 0.00002 0.00000 0.08330 82 4S -0.00045 -0.00102 5.70096 0.00004 0.00042 83 4PX -0.00005 0.00040 -2.17477 -0.00002 -0.00002 84 4PY 0.00001 0.00001 0.00003 0.00007 0.00000 85 4PZ -0.05063 0.00000 -0.00010 0.00000 -0.13784 86 5D 0 0.00000 0.00001 -0.01298 -0.00003 0.00003 87 5D+1 -0.04521 0.00000 0.00002 0.00000 0.21530 88 5D-1 0.00000 0.06505 0.00001 -0.25538 0.00000 89 5D+2 0.00001 -0.00002 0.11133 -0.00001 -0.00004 90 5D-2 0.00000 0.00000 0.00000 0.00001 -0.00001 91 6 H 1S 0.00001 0.00000 0.00132 0.00000 -0.00001 92 2S 0.00011 0.00002 -0.12083 0.00000 -0.00003 93 3S 0.00001 -0.00002 0.10558 0.00000 0.00002 94 4PX 0.00000 -0.00002 0.08903 0.00000 -0.00002 95 4PY 0.00001 0.00001 0.00000 -0.00002 -0.00003 96 4PZ -0.16693 0.00000 0.00005 0.00000 0.52147 97 7 H 1S 0.00001 0.00000 -0.00215 0.00000 -0.00001 98 2S 0.00002 0.00016 -0.80528 -0.00005 0.00013 99 3S 0.00004 0.00009 -0.34269 -0.00004 -0.00002 100 4PX 0.00000 0.00002 -0.05248 0.00001 -0.00001 101 4PY -0.00001 0.00001 0.00924 0.00002 -0.00002 102 4PZ 0.17235 -0.23904 -0.00003 -0.27977 0.12725 103 8 H 1S 0.00000 -0.00001 0.04801 0.00000 -0.00001 104 2S -0.00006 0.00004 -0.44832 0.00001 0.00014 105 3S -0.00006 -0.00010 0.23818 0.00003 0.00002 106 4PX 0.00001 0.00001 0.02023 0.00000 0.00000 107 4PY 0.00000 0.00002 0.00901 -0.00001 0.00001 108 4PZ -0.10457 -0.26069 -0.00007 0.07547 -0.25332 109 9 H 1S 0.00000 0.00000 0.04801 0.00000 -0.00001 110 2S -0.00002 0.00013 -0.44833 -0.00002 0.00014 111 3S -0.00001 0.00002 0.23817 -0.00002 0.00002 112 4PX 0.00001 -0.00002 0.02023 0.00000 0.00000 113 4PY 0.00001 -0.00001 -0.00901 0.00000 0.00002 114 4PZ -0.10457 0.26069 0.00003 -0.07547 -0.25332 115 10 H 1S 0.00000 0.00000 -0.00215 0.00000 -0.00001 116 2S -0.00003 0.00012 -0.80528 0.00003 0.00012 117 3S 0.00000 0.00003 -0.34268 0.00003 -0.00003 118 4PX 0.00000 0.00000 -0.05248 -0.00001 -0.00001 119 4PY -0.00001 -0.00001 -0.00924 -0.00001 0.00000 120 4PZ 0.17235 0.23904 0.00005 0.27977 0.12725 61 62 63 64 65 V V V V V Eigenvalues -- 1.32174 1.46362 1.49177 1.54425 1.55686 1 1 C 1S 0.01199 0.00369 0.01756 0.01090 0.00000 2 2S 0.03103 0.01208 0.03704 0.02731 0.00000 3 2PX 0.00451 -0.08990 -0.04548 -0.02887 -0.00001 4 2PY -0.00049 -0.02241 -0.06285 -0.00243 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.05502 6 3S -0.22639 -0.20003 -0.25018 -0.26326 0.00000 7 3PX -0.22911 0.02372 0.11933 0.20417 0.00003 8 3PY -0.33701 0.04802 -0.09395 -0.16442 -0.00002 9 3PZ -0.00002 0.00000 0.00000 -0.00001 -0.00507 10 4S -3.72351 -0.69154 -0.64963 -0.46044 0.00008 11 4PX 0.84450 -1.13431 -0.38800 -0.58256 -0.00004 12 4PY -2.34221 0.28579 -0.31244 -0.86614 -0.00007 13 4PZ -0.00005 -0.00001 -0.00002 -0.00009 0.48102 14 5D 0 0.36656 0.06918 0.00483 -0.28100 -0.00004 15 5D+1 0.00002 0.00002 0.00000 0.00001 -0.31361 16 5D-1 0.00000 -0.00003 -0.00001 0.00001 -0.02301 17 5D+2 0.30248 0.42224 0.16990 0.11516 -0.00001 18 5D-2 0.07541 0.08018 -0.21181 -0.03649 -0.00005 19 2 C 1S 0.00643 0.01108 -0.00785 0.02404 0.00000 20 2S 0.01338 0.02481 -0.01566 0.05491 0.00001 21 2PX 0.03558 -0.04193 0.04842 0.03318 0.00001 22 2PY -0.00526 0.03727 -0.04800 0.01068 -0.00001 23 2PZ 0.00000 0.00000 0.00000 0.00000 -0.10835 24 3S -0.12296 -0.18512 0.11193 -0.54963 -0.00005 25 3PX 0.16486 -0.18327 -0.09797 -0.22020 -0.00002 26 3PY -0.06779 0.16747 0.25094 -0.30325 -0.00001 27 3PZ 0.00001 0.00000 0.00001 -0.00003 -0.02502 28 4S 1.63188 -0.99072 0.14032 -0.16184 0.00008 29 4PX 1.05699 0.55591 0.31458 0.69135 0.00003 30 4PY 0.50244 -0.14705 -0.43678 1.05410 0.00006 31 4PZ 0.00003 0.00000 -0.00002 0.00008 -0.84704 32 5D 0 0.17568 -0.05438 0.10004 -0.46082 -0.00006 33 5D+1 -0.00005 -0.00001 -0.00001 0.00002 -0.13154 34 5D-1 -0.00002 0.00000 -0.00003 0.00003 -0.27439 35 5D+2 -0.07857 0.01481 0.32843 -0.07334 0.00002 36 5D-2 -0.18848 -0.18711 -0.09314 -0.20051 0.00005 37 3 C 1S 0.00643 -0.01108 -0.00785 0.02404 0.00000 38 2S 0.01338 -0.02481 -0.01566 0.05491 -0.00001 39 2PX 0.03558 0.04193 0.04842 0.03318 -0.00001 40 2PY 0.00526 0.03726 0.04800 -0.01068 -0.00002 41 2PZ 0.00000 0.00000 0.00000 0.00000 0.10835 42 3S -0.12296 0.18512 0.11193 -0.54963 0.00006 43 3PX 0.16486 0.18327 -0.09798 -0.22019 0.00003 44 3PY 0.06779 0.16747 -0.25093 0.30326 -0.00002 45 3PZ 0.00001 0.00001 -0.00002 0.00001 0.02502 46 4S 1.63186 0.99072 0.14032 -0.16183 -0.00008 47 4PX 1.05696 -0.55591 0.31460 0.69131 -0.00005 48 4PY -0.50246 -0.14702 0.43677 -1.05413 -0.00001 49 4PZ -0.00002 -0.00002 0.00003 -0.00001 0.84704 50 5D 0 0.17568 0.05438 0.10004 -0.46082 0.00002 51 5D+1 -0.00003 -0.00001 0.00000 0.00005 0.13154 52 5D-1 -0.00001 -0.00001 -0.00003 0.00006 -0.27439 53 5D+2 -0.07855 -0.01482 0.32844 -0.07333 -0.00005 54 5D-2 0.18849 -0.18711 0.09312 0.20051 0.00003 55 4 C 1S 0.01199 -0.00369 0.01756 0.01090 0.00000 56 2S 0.03103 -0.01208 0.03704 0.02731 0.00000 57 2PX 0.00451 0.08990 -0.04548 -0.02887 0.00002 58 2PY 0.00049 -0.02241 0.06285 0.00243 0.00000 59 2PZ 0.00000 0.00000 0.00000 0.00000 -0.05502 60 3S -0.22639 0.20003 -0.25018 -0.26326 0.00001 61 3PX -0.22910 -0.02372 0.11933 0.20418 -0.00003 62 3PY 0.33702 0.04802 0.09395 0.16441 -0.00002 63 3PZ 0.00002 0.00000 0.00001 0.00001 0.00506 64 4S -3.72348 0.69155 -0.64963 -0.46043 -0.00007 65 4PX 0.84456 1.13432 -0.38800 -0.58253 0.00005 66 4PY 2.34217 0.28574 0.31245 0.86616 -0.00003 67 4PZ 0.00022 0.00005 0.00002 0.00000 -0.48103 68 5D 0 0.36656 -0.06918 0.00483 -0.28100 0.00005 69 5D+1 0.00001 -0.00001 0.00002 0.00002 0.31361 70 5D-1 -0.00011 0.00004 -0.00001 0.00003 -0.02302 71 5D+2 0.30247 -0.42223 0.16991 0.11516 0.00000 72 5D-2 -0.07543 0.08021 0.21180 0.03648 -0.00008 73 5 N 1S 0.04414 0.00000 -0.01537 0.01889 0.00000 74 2S 0.09796 0.00000 -0.02729 0.04059 0.00000 75 2PX -0.00082 0.00000 -0.04875 0.01501 0.00000 76 2PY 0.00000 0.01048 0.00000 0.00000 -0.00001 77 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 78 3S -1.21281 0.00000 0.02808 -0.40109 0.00001 79 3PX 0.34869 0.00000 -0.07313 0.14710 0.00000 80 3PY -0.00001 0.07909 0.00000 0.00000 -0.00005 81 3PZ 0.00003 0.00001 0.00000 0.00001 0.00000 82 4S 5.26766 -0.00001 1.23017 1.77890 -0.00002 83 4PX -3.78281 -0.00001 -0.41651 -0.30110 0.00001 84 4PY 0.00005 -1.03784 0.00001 0.00000 0.00008 85 4PZ -0.00024 -0.00006 -0.00004 0.00002 0.00000 86 5D 0 0.13466 0.00000 0.06186 -0.02747 0.00001 87 5D+1 -0.00005 0.00000 -0.00001 0.00000 0.00000 88 5D-1 -0.00001 0.00000 -0.00001 0.00000 0.11569 89 5D+2 -0.08034 0.00000 -0.00179 0.04675 0.00001 90 5D-2 0.00000 -0.08242 0.00000 0.00000 -0.00001 91 6 H 1S -0.03778 0.00000 -0.04711 0.01622 0.00000 92 2S 1.06319 0.00000 0.09094 -0.21880 0.00000 93 3S 0.37704 0.00000 0.11913 0.20237 0.00000 94 4PX 0.22118 0.00000 0.07440 0.08523 0.00000 95 4PY 0.00000 0.26811 0.00000 0.00000 -0.00004 96 4PZ -0.00005 0.00002 0.00002 -0.00001 0.00000 97 7 H 1S -0.13463 -0.15899 0.04257 0.00897 0.00004 98 2S 0.14181 0.83159 -0.05317 -0.28111 -0.00013 99 3S -0.60980 0.06915 0.00721 -0.08621 0.00003 100 4PX -0.00825 0.37757 0.23594 0.31144 0.00004 101 4PY -0.00249 0.11952 0.14407 0.07996 0.00004 102 4PZ -0.00003 0.00001 0.00001 0.00002 -0.30452 103 8 H 1S -0.06731 -0.04049 -0.02281 0.03737 0.00003 104 2S 0.54881 0.40839 0.05964 0.22684 -0.00008 105 3S 0.11665 0.02455 -0.03134 0.32691 0.00002 106 4PX 0.02852 -0.13520 -0.23675 0.00037 -0.00002 107 4PY -0.05861 0.16101 0.32442 -0.19683 -0.00001 108 4PZ 0.00003 0.00001 0.00001 0.00000 0.50945 109 9 H 1S -0.06731 0.04049 -0.02281 0.03737 -0.00003 110 2S 0.54880 -0.40840 0.05964 0.22684 0.00008 111 3S 0.11664 -0.02456 -0.03134 0.32691 -0.00003 112 4PX 0.02852 0.13520 -0.23676 0.00038 0.00002 113 4PY 0.05861 0.16101 -0.32441 0.19684 0.00005 114 4PZ 0.00004 0.00001 -0.00002 0.00000 -0.50945 115 10 H 1S -0.13463 0.15899 0.04257 0.00897 -0.00004 116 2S 0.14181 -0.83159 -0.05318 -0.28111 0.00013 117 3S -0.60980 -0.06915 0.00721 -0.08621 -0.00002 118 4PX -0.00825 -0.37757 0.23594 0.31144 -0.00005 119 4PY 0.00249 0.11953 -0.14407 -0.07997 0.00000 120 4PZ -0.00003 0.00000 -0.00001 0.00002 0.30453 66 67 68 69 70 V V V V V Eigenvalues -- 1.55896 1.57772 1.61876 1.66811 1.67078 1 1 C 1S 0.00500 0.00000 -0.00064 -0.01277 -0.01929 2 2S 0.00941 0.00000 -0.00294 -0.03101 -0.04188 3 2PX -0.09243 0.00000 0.05161 -0.11725 -0.04121 4 2PY 0.00861 0.00000 0.03379 -0.06428 -0.08644 5 2PZ -0.00001 -0.12221 0.00001 -0.00001 -0.00001 6 3S -0.07664 0.00000 0.07096 0.32590 0.48461 7 3PX 0.16469 -0.00002 0.05728 -0.01279 -0.06752 8 3PY -0.11086 0.00000 0.07789 0.20277 0.24552 9 3PZ 0.00000 -0.04074 0.00001 0.00001 0.00001 10 4S 0.88195 -0.00013 0.59481 0.95038 0.75325 11 4PX -0.35367 0.00001 -0.73493 -1.36851 -0.27979 12 4PY -0.10367 -0.00006 -0.70130 0.16586 -0.93987 13 4PZ -0.00011 -0.65834 -0.00006 -0.00004 -0.00007 14 5D 0 -0.15198 0.00002 0.05956 0.38318 0.49175 15 5D+1 0.00003 -0.00207 -0.00004 -0.00003 -0.00004 16 5D-1 0.00001 -0.18309 -0.00001 -0.00006 -0.00007 17 5D+2 -0.08874 -0.00001 -0.26412 0.06821 0.08517 18 5D-2 -0.42619 -0.00001 -0.33366 -0.15372 -0.13537 19 2 C 1S 0.01840 0.00000 -0.00984 0.00775 -0.00609 20 2S 0.03827 0.00000 -0.01916 0.01331 -0.01384 21 2PX 0.04412 0.00000 0.02266 -0.04823 -0.07423 22 2PY -0.08610 -0.00001 -0.08091 0.09252 0.01653 23 2PZ 0.00001 0.04364 0.00000 0.00000 0.00000 24 3S -0.25777 0.00003 0.16314 -0.05122 0.23000 25 3PX -0.15354 0.00002 0.15883 0.00518 0.22348 26 3PY -0.09074 0.00001 0.01862 -0.05762 -0.04880 27 3PZ -0.00001 0.00876 0.00001 0.00000 0.00000 28 4S -0.29481 -0.00001 -1.26066 -1.40305 -0.58253 29 4PX -0.24064 -0.00001 -0.04344 -0.59749 -1.56592 30 4PY -0.07214 -0.00002 0.81531 0.54158 0.39431 31 4PZ 0.00013 0.29866 0.00005 0.00002 -0.00003 32 5D 0 -0.19644 0.00003 0.24963 -0.03810 0.18025 33 5D+1 0.00005 0.28518 -0.00005 0.00001 -0.00001 34 5D-1 0.00006 -0.20454 -0.00003 0.00002 -0.00002 35 5D+2 0.17921 -0.00002 -0.07710 -0.06824 -0.03430 36 5D-2 0.15893 -0.00002 -0.35579 0.24214 0.02705 37 3 C 1S -0.01840 0.00000 -0.00984 0.00775 0.00609 38 2S -0.03827 0.00000 -0.01916 0.01331 0.01384 39 2PX -0.04412 0.00000 0.02266 -0.04823 0.07423 40 2PY -0.08610 0.00000 0.08091 -0.09252 0.01653 41 2PZ -0.00002 0.04364 0.00000 -0.00001 0.00001 42 3S 0.25777 0.00002 0.16314 -0.05122 -0.23000 43 3PX 0.15354 0.00002 0.15883 0.00518 -0.22348 44 3PY -0.09075 -0.00001 -0.01863 0.05762 -0.04880 45 3PZ 0.00000 0.00876 0.00001 0.00000 -0.00001 46 4S 0.29482 0.00004 -1.26065 -1.40303 0.58253 47 4PX 0.24063 0.00000 -0.04347 -0.59748 1.56593 48 4PY -0.07213 -0.00003 -0.81531 -0.54156 0.39427 49 4PZ -0.00013 0.29865 -0.00006 -0.00005 0.00007 50 5D 0 0.19644 0.00006 0.24963 -0.03810 -0.18025 51 5D+1 -0.00003 0.28518 -0.00002 -0.00002 0.00001 52 5D-1 0.00004 0.20453 -0.00001 0.00000 0.00001 53 5D+2 -0.17920 0.00000 -0.07707 -0.06826 0.03431 54 5D-2 0.15894 -0.00001 0.35579 -0.24214 0.02705 55 4 C 1S -0.00500 0.00000 -0.00064 -0.01277 0.01929 56 2S -0.00941 0.00000 -0.00294 -0.03101 0.04188 57 2PX 0.09243 0.00001 0.05161 -0.11725 0.04121 58 2PY 0.00861 0.00001 -0.03379 0.06428 -0.08644 59 2PZ 0.00001 -0.12221 0.00001 0.00000 0.00000 60 3S 0.07663 0.00000 0.07097 0.32589 -0.48462 61 3PX -0.16469 -0.00001 0.05728 -0.01279 0.06753 62 3PY -0.11085 0.00001 -0.07790 -0.20277 0.24552 63 3PZ -0.00001 -0.04074 0.00000 -0.00001 0.00002 64 4S -0.88195 -0.00013 0.59480 0.95037 -0.75325 65 4PX 0.35367 0.00002 -0.73490 -1.36851 0.27976 66 4PY -0.10369 0.00015 0.70132 -0.16583 -0.93988 67 4PZ 0.00008 -0.65834 0.00003 -0.00006 -0.00004 68 5D 0 0.15198 0.00005 0.05957 0.38318 -0.49175 69 5D+1 -0.00008 -0.00207 0.00000 -0.00002 0.00002 70 5D-1 -0.00003 0.18309 0.00003 -0.00003 0.00004 71 5D+2 0.08872 0.00001 -0.26410 0.06822 -0.08518 72 5D-2 -0.42620 0.00001 0.33368 0.15372 -0.13536 73 5 N 1S 0.00000 0.00000 0.00550 -0.03910 0.00000 74 2S 0.00000 0.00000 0.01063 -0.07804 0.00000 75 2PX 0.00000 0.00000 -0.00799 -0.06656 0.00000 76 2PY -0.08843 0.00000 0.00000 0.00000 -0.05891 77 2PZ -0.00001 0.01124 0.00000 0.00000 0.00000 78 3S 0.00000 -0.00006 -0.14285 0.53578 0.00000 79 3PX 0.00000 -0.00001 -0.22388 -0.40859 0.00000 80 3PY -0.30058 0.00001 0.00000 0.00000 -0.37677 81 3PZ -0.00002 -0.09553 -0.00001 -0.00002 -0.00002 82 4S -0.00001 0.00033 1.41141 0.32153 0.00000 83 4PX 0.00001 -0.00014 0.70066 1.57575 0.00000 84 4PY 0.53083 -0.00006 -0.00001 -0.00002 0.56621 85 4PZ 0.00004 0.95302 0.00004 0.00008 0.00003 86 5D 0 0.00000 0.00000 -0.00760 0.11657 0.00000 87 5D+1 0.00000 -0.10410 0.00003 0.00000 0.00000 88 5D-1 -0.00002 0.00000 -0.00002 -0.00001 -0.00001 89 5D+2 0.00000 0.00002 0.26981 0.00818 0.00000 90 5D-2 -0.06350 0.00001 -0.00001 0.00000 -0.09299 91 6 H 1S 0.00000 0.00000 0.23831 -0.11585 0.00000 92 2S 0.00000 -0.00004 -0.97737 -0.56590 0.00000 93 3S 0.00000 0.00003 0.23986 -0.01359 0.00000 94 4PX 0.00000 0.00005 -0.20715 -0.01915 -0.00001 95 4PY -0.26333 0.00004 0.00000 0.00000 -0.44634 96 4PZ -0.00002 -0.62008 0.00001 0.00003 -0.00003 97 7 H 1S 0.22876 -0.00001 0.15886 -0.04531 -0.16533 98 2S -0.77061 0.00001 -0.63182 0.35552 0.11266 99 3S 0.19253 -0.00002 0.05257 0.08449 -0.36786 100 4PX 0.25349 -0.00001 0.10495 0.37675 0.15533 101 4PY 0.12634 -0.00002 0.10553 0.15852 0.09284 102 4PZ 0.00007 0.44589 -0.00002 0.00002 0.00000 103 8 H 1S 0.16307 -0.00001 -0.20243 0.19171 -0.07595 104 2S -0.51620 0.00005 0.95603 -0.27098 -0.04902 105 3S 0.07915 -0.00002 -0.08566 0.10790 -0.30878 106 4PX -0.02284 0.00001 0.12175 0.21350 0.26326 107 4PY 0.12979 0.00001 -0.20231 -0.12900 -0.24319 108 4PZ -0.00008 -0.16082 -0.00001 0.00000 -0.00001 109 9 H 1S -0.16307 -0.00001 -0.20243 0.19171 0.07595 110 2S 0.51619 0.00004 0.95603 -0.27098 0.04903 111 3S -0.07915 -0.00001 -0.08566 0.10791 0.30878 112 4PX 0.02284 0.00001 0.12175 0.21351 -0.26327 113 4PY 0.12978 0.00001 0.20231 0.12899 -0.24319 114 4PZ 0.00009 -0.16081 0.00001 0.00002 -0.00002 115 10 H 1S -0.22876 0.00000 0.15886 -0.04531 0.16533 116 2S 0.77062 -0.00001 -0.63181 0.35552 -0.11267 117 3S -0.19253 -0.00002 0.05257 0.08449 0.36786 118 4PX -0.25348 -0.00001 0.10494 0.37675 -0.15533 119 4PY 0.12635 -0.00004 -0.10553 -0.15853 0.09285 120 4PZ -0.00005 0.44588 -0.00003 0.00000 0.00000 71 72 73 74 75 V V V V V Eigenvalues -- 1.71184 1.77146 1.80057 1.82294 1.82607 1 1 C 1S 0.00000 -0.00567 0.00000 0.00000 -0.01144 2 2S 0.00000 -0.01261 0.00000 0.00000 -0.02428 3 2PX 0.00000 0.17515 -0.00002 -0.00001 0.14769 4 2PY 0.00001 0.12110 0.00001 0.00001 -0.01092 5 2PZ -0.06913 0.00001 -0.03011 -0.14738 -0.00002 6 3S 0.00001 0.12587 -0.00001 -0.00002 0.19408 7 3PX 0.00001 0.14484 0.00003 0.00003 -0.22786 8 3PY 0.00001 -0.02217 0.00000 0.00000 0.08636 9 3PZ -0.04772 0.00000 -0.01150 -0.05014 -0.00001 10 4S 0.00012 0.75992 0.00017 0.00004 -0.62920 11 4PX -0.00003 0.89264 0.00004 0.00006 -0.31431 12 4PY 0.00002 0.47792 0.00004 0.00002 -0.08428 13 4PZ 0.00674 0.00003 0.05084 -0.16032 -0.00003 14 5D 0 0.00004 -0.11311 0.00004 0.00004 0.04781 15 5D+1 0.00930 0.00000 0.55355 -0.10468 0.00008 16 5D-1 0.35934 0.00001 0.28766 0.39621 0.00009 17 5D+2 0.00001 -0.19552 -0.00001 0.00004 -0.03056 18 5D-2 -0.00003 0.10549 -0.00008 -0.00003 0.27101 19 2 C 1S 0.00000 -0.01171 0.00000 0.00000 0.00256 20 2S 0.00000 -0.02443 0.00000 0.00000 0.00627 21 2PX 0.00000 -0.04935 0.00000 0.00002 -0.07098 22 2PY 0.00000 -0.05182 -0.00002 0.00000 0.08053 23 2PZ -0.07617 -0.00001 0.15376 -0.08842 0.00001 24 3S 0.00001 0.21668 0.00001 0.00000 -0.04673 25 3PX 0.00001 0.09228 -0.00001 0.00000 0.07043 26 3PY 0.00000 0.04529 0.00001 0.00002 -0.14526 27 3PZ -0.06099 0.00000 0.05390 -0.04066 -0.00001 28 4S -0.00008 -1.33586 -0.00011 0.00005 0.00894 29 4PX -0.00004 0.92068 -0.00001 -0.00001 0.05564 30 4PY 0.00002 -1.04149 -0.00004 -0.00001 0.04042 31 4PZ -0.07176 -0.00002 0.14262 -0.06282 0.00002 32 5D 0 0.00004 0.11448 -0.00002 0.00000 0.02648 33 5D+1 0.30056 -0.00002 0.10190 0.35828 0.00007 34 5D-1 0.15982 -0.00004 -0.33302 -0.08830 -0.00003 35 5D+2 0.00000 -0.09627 0.00001 0.00002 -0.30724 36 5D-2 -0.00003 -0.38607 -0.00002 -0.00002 0.13636 37 3 C 1S 0.00000 0.01171 0.00000 0.00000 0.00256 38 2S 0.00000 0.02443 0.00000 0.00000 0.00627 39 2PX 0.00000 0.04935 0.00000 0.00000 -0.07098 40 2PY 0.00001 -0.05183 0.00000 0.00001 -0.08053 41 2PZ -0.07617 0.00000 0.15376 0.08842 0.00002 42 3S 0.00000 -0.21668 0.00000 0.00001 -0.04673 43 3PX 0.00000 -0.09227 -0.00002 -0.00001 0.07043 44 3PY 0.00000 0.04529 -0.00002 -0.00002 0.14526 45 3PZ -0.06099 0.00000 0.05390 0.04066 0.00002 46 4S -0.00003 1.33587 0.00001 -0.00004 0.00893 47 4PX 0.00001 -0.92071 -0.00004 0.00000 0.05564 48 4PY -0.00002 -1.04146 -0.00007 0.00000 -0.04041 49 4PZ -0.07176 -0.00010 0.14262 0.06282 0.00002 50 5D 0 0.00001 -0.11448 0.00003 -0.00003 0.02648 51 5D+1 0.30056 -0.00002 0.10191 -0.35828 -0.00003 52 5D-1 -0.15982 -0.00004 0.33301 -0.08828 0.00004 53 5D+2 -0.00002 0.09625 0.00004 0.00004 -0.30725 54 5D-2 0.00000 -0.38607 0.00000 0.00005 -0.13634 55 4 C 1S 0.00000 0.00567 0.00000 0.00000 -0.01144 56 2S 0.00000 0.01261 0.00000 0.00000 -0.02428 57 2PX 0.00000 -0.17514 -0.00002 -0.00002 0.14770 58 2PY 0.00000 0.12110 -0.00001 -0.00001 0.01092 59 2PZ -0.06913 0.00001 -0.03011 0.14738 0.00002 60 3S 0.00001 -0.12587 -0.00002 -0.00002 0.19408 61 3PX 0.00001 -0.14484 0.00003 0.00003 -0.22786 62 3PY 0.00000 -0.02216 0.00001 0.00001 -0.08636 63 3PZ -0.04772 -0.00001 -0.01150 0.05013 -0.00001 64 4S 0.00008 -0.75993 0.00017 0.00010 -0.62918 65 4PX 0.00000 -0.89263 0.00001 0.00003 -0.31429 66 4PY -0.00002 0.47794 -0.00002 -0.00001 0.08428 67 4PZ 0.00674 0.00002 0.05084 0.16032 0.00001 68 5D 0 -0.00004 0.11311 -0.00002 0.00003 0.04780 69 5D+1 0.00929 0.00000 0.55354 0.10470 0.00008 70 5D-1 -0.35934 -0.00003 -0.28769 0.39620 -0.00001 71 5D+2 -0.00004 0.19553 -0.00004 0.00001 -0.03058 72 5D-2 0.00002 0.10548 0.00001 0.00002 -0.27101 73 5 N 1S 0.00000 0.00000 -0.00001 0.00000 0.03655 74 2S 0.00000 0.00000 -0.00001 -0.00001 0.07435 75 2PX 0.00000 0.00000 0.00001 0.00000 -0.04149 76 2PY 0.00000 0.02935 0.00001 0.00000 0.00000 77 2PZ -0.04991 0.00000 -0.10807 0.00000 -0.00002 78 3S 0.00005 0.00000 0.00011 0.00007 -0.57534 79 3PX 0.00000 0.00000 0.00002 0.00000 -0.02590 80 3PY 0.00000 -0.05633 0.00000 0.00000 0.00000 81 3PZ -0.03296 0.00000 -0.03179 0.00000 -0.00001 82 4S -0.00013 0.00000 -0.00030 -0.00016 1.34546 83 4PX 0.00007 0.00003 0.00001 -0.00003 0.31788 84 4PY 0.00001 1.88056 0.00005 -0.00001 -0.00002 85 4PZ -0.25378 0.00011 -0.49912 -0.00001 -0.00004 86 5D 0 0.00000 0.00000 0.00002 0.00000 -0.11387 87 5D+1 -0.09551 0.00000 -0.04538 0.00000 0.00003 88 5D-1 0.00000 -0.00002 0.00000 -0.15120 -0.00002 89 5D+2 0.00000 0.00000 -0.00004 -0.00004 0.30172 90 5D-2 0.00000 0.05134 0.00000 0.00000 -0.00001 91 6 H 1S 0.00000 0.00000 -0.00006 -0.00006 0.48282 92 2S 0.00001 0.00000 0.00018 0.00014 -1.17861 93 3S -0.00001 0.00000 -0.00007 -0.00006 0.47117 94 4PX -0.00002 -0.00001 0.00000 0.00003 -0.23691 95 4PY -0.00002 -0.78189 -0.00003 0.00001 0.00001 96 4PZ 0.36617 -0.00005 0.45928 0.00001 0.00005 97 7 H 1S 0.00001 0.13620 0.00004 0.00002 -0.21654 98 2S -0.00004 -0.40283 -0.00010 -0.00004 0.59450 99 3S 0.00001 0.03765 0.00003 0.00001 -0.17151 100 4PX -0.00002 0.13722 -0.00003 -0.00006 0.28949 101 4PY -0.00003 -0.02670 -0.00001 -0.00005 0.10307 102 4PZ 0.44863 0.00001 0.05448 0.58243 0.00009 103 8 H 1S 0.00000 -0.27923 -0.00001 0.00001 0.00266 104 2S 0.00002 0.92674 0.00003 -0.00003 -0.02642 105 3S -0.00001 -0.18511 -0.00001 0.00000 0.03390 106 4PX -0.00001 -0.22660 0.00004 0.00002 -0.27551 107 4PY -0.00005 0.23024 -0.00002 -0.00006 0.32943 108 4PZ 0.52820 0.00001 -0.34318 0.34051 0.00003 109 9 H 1S 0.00000 0.27923 0.00000 -0.00001 0.00265 110 2S 0.00003 -0.92675 0.00000 0.00003 -0.02642 111 3S 0.00000 0.18511 0.00000 -0.00001 0.03390 112 4PX -0.00001 0.22660 0.00005 0.00004 -0.27552 113 4PY -0.00002 0.23023 0.00007 0.00006 -0.32942 114 4PZ 0.52820 0.00002 -0.34317 -0.34052 -0.00009 115 10 H 1S 0.00002 -0.13621 0.00004 0.00003 -0.21654 116 2S -0.00005 0.40283 -0.00010 -0.00009 0.59449 117 3S 0.00001 -0.03765 0.00003 0.00003 -0.17151 118 4PX -0.00002 -0.13722 -0.00003 -0.00001 0.28948 119 4PY -0.00002 -0.02669 0.00001 0.00004 -0.10308 120 4PZ 0.44863 -0.00001 0.05450 -0.58243 -0.00006 76 77 78 79 80 V V V V V Eigenvalues -- 1.88543 1.92418 1.95187 1.98351 1.99742 1 1 C 1S -0.00382 -0.00451 0.01537 0.00000 0.00000 2 2S -0.00627 -0.00865 0.03287 0.00000 0.00000 3 2PX -0.11873 0.14884 0.16453 0.00002 -0.00003 4 2PY 0.11098 0.00573 -0.10022 -0.00001 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.14522 -0.00166 6 3S -0.19635 -0.00533 -0.06374 0.00001 -0.00002 7 3PX -0.12735 0.22335 0.36740 0.00003 -0.00004 8 3PY -0.06406 -0.13053 -0.08307 -0.00001 0.00000 9 3PZ -0.00001 0.00000 0.00001 -0.06254 -0.01260 10 4S 2.12522 1.31697 -2.00006 -0.00005 0.00025 11 4PX -1.85350 0.45965 0.99341 0.00011 -0.00016 12 4PY -0.42570 0.95409 -0.15343 0.00002 0.00002 13 4PZ -0.00008 0.00006 0.00002 0.18056 0.01948 14 5D 0 -0.48434 -0.07900 0.47943 0.00004 -0.00006 15 5D+1 0.00001 0.00004 0.00004 -0.28249 0.51461 16 5D-1 0.00006 -0.00001 -0.00007 0.26346 -0.32060 17 5D+2 0.01801 0.04889 -0.11358 0.00001 0.00001 18 5D-2 -0.06895 0.29092 0.00313 0.00002 -0.00004 19 2 C 1S -0.00037 -0.01985 -0.01237 0.00000 0.00000 20 2S 0.00025 -0.04014 -0.02575 0.00000 0.00000 21 2PX -0.16290 0.11851 0.24929 0.00002 -0.00002 22 2PY 0.17443 0.23402 -0.06015 0.00000 0.00000 23 2PZ 0.00000 0.00002 0.00001 0.05110 0.04316 24 3S -0.10641 0.10576 -0.02154 0.00002 0.00000 25 3PX -0.22090 0.03642 0.11084 0.00002 -0.00003 26 3PY 0.14210 0.22597 -0.13529 0.00001 0.00004 27 3PZ 0.00000 0.00001 0.00000 -0.03090 -0.00930 28 4S 0.98297 1.28507 2.10583 0.00011 -0.00027 29 4PX -1.38488 -0.41662 1.02005 0.00007 -0.00015 30 4PY 3.11772 0.25793 -0.39752 -0.00007 0.00005 31 4PZ 0.00013 0.00000 0.00001 0.00062 0.03542 32 5D 0 -0.02865 -0.63730 -0.51486 0.00002 0.00010 33 5D+1 -0.00002 0.00005 0.00008 -0.22656 0.55661 34 5D-1 0.00004 0.00004 0.00000 0.77035 0.07186 35 5D+2 -0.42681 -0.16411 0.33019 0.00006 -0.00003 36 5D-2 -0.04422 0.10712 -0.22697 -0.00003 -0.00001 37 3 C 1S 0.00037 0.01985 -0.01237 0.00000 0.00000 38 2S -0.00025 0.04014 -0.02575 0.00000 0.00000 39 2PX 0.16290 -0.11850 0.24929 0.00000 -0.00002 40 2PY 0.17443 0.23402 0.06014 0.00001 -0.00001 41 2PZ 0.00002 0.00001 0.00002 -0.05110 0.04315 42 3S 0.10640 -0.10576 -0.02154 -0.00002 0.00000 43 3PX 0.22090 -0.03641 0.11084 -0.00002 -0.00002 44 3PY 0.14209 0.22598 0.13528 0.00001 -0.00004 45 3PZ 0.00002 0.00001 0.00001 0.03090 -0.00930 46 4S -0.98295 -1.28505 2.10585 0.00000 -0.00025 47 4PX 1.38498 0.41663 1.02007 -0.00002 -0.00012 48 4PY 3.11768 0.25793 0.39748 -0.00005 -0.00002 49 4PZ 0.00021 0.00003 0.00006 -0.00062 0.03542 50 5D 0 0.02864 0.63730 -0.51486 0.00010 0.00009 51 5D+1 0.00001 -0.00003 0.00010 0.22656 0.55662 52 5D-1 -0.00001 -0.00009 0.00001 0.77035 -0.07183 53 5D+2 0.42681 0.16412 0.33020 0.00005 -0.00003 54 5D-2 -0.04424 0.10711 0.22695 -0.00004 -0.00005 55 4 C 1S 0.00382 0.00451 0.01537 0.00000 0.00000 56 2S 0.00627 0.00865 0.03287 0.00000 0.00000 57 2PX 0.11873 -0.14884 0.16454 -0.00001 -0.00003 58 2PY 0.11098 0.00574 0.10021 0.00001 0.00000 59 2PZ 0.00001 0.00000 0.00002 -0.14522 -0.00167 60 3S 0.19635 0.00533 -0.06374 -0.00002 -0.00001 61 3PX 0.12735 -0.22335 0.36741 -0.00001 -0.00003 62 3PY -0.06407 -0.13052 0.08306 -0.00001 0.00000 63 3PZ 0.00000 -0.00002 0.00001 0.06254 -0.01260 64 4S -2.12523 -1.31698 -2.00004 -0.00004 0.00020 65 4PX 1.85349 -0.45961 0.99342 -0.00006 -0.00013 66 4PY -0.42575 0.95411 0.15340 0.00004 -0.00002 67 4PZ 0.00004 0.00005 0.00005 -0.18056 0.01948 68 5D 0 0.48434 0.07900 0.47943 0.00004 0.00001 69 5D+1 -0.00002 0.00001 0.00001 0.28248 0.51463 70 5D-1 -0.00004 -0.00002 -0.00003 0.26343 0.32060 71 5D+2 -0.01802 -0.04887 -0.11358 0.00002 0.00005 72 5D-2 -0.06895 0.29092 -0.00312 -0.00001 -0.00002 73 5 N 1S 0.00000 0.00000 -0.01128 0.00000 0.00000 74 2S 0.00000 0.00000 -0.02311 0.00000 0.00000 75 2PX 0.00000 0.00000 -0.10173 0.00000 -0.00001 76 2PY 0.04863 0.07110 0.00000 0.00000 0.00000 77 2PZ 0.00000 0.00000 -0.00001 0.00000 0.04218 78 3S 0.00000 0.00000 0.21811 0.00001 -0.00005 79 3PX 0.00000 0.00000 -0.32457 -0.00001 0.00002 80 3PY 0.24052 0.03888 0.00000 -0.00001 0.00000 81 3PZ 0.00001 0.00000 -0.00002 0.00000 0.03652 82 4S 0.00001 0.00000 -0.21199 -0.00001 0.00010 83 4PX -0.00002 0.00003 0.26365 0.00001 -0.00008 84 4PY -0.98466 1.55950 -0.00001 0.00013 0.00000 85 4PZ -0.00006 0.00009 0.00001 0.00000 -0.05399 86 5D 0 0.00000 0.00000 0.00918 0.00004 0.00001 87 5D+1 0.00000 0.00000 0.00004 0.00000 0.35264 88 5D-1 0.00001 -0.00003 -0.00002 0.38165 0.00000 89 5D+2 0.00000 0.00000 0.10960 0.00003 -0.00004 90 5D-2 0.00929 -0.05664 0.00000 -0.00001 -0.00002 91 6 H 1S 0.00000 0.00000 0.23785 0.00001 0.00000 92 2S 0.00000 0.00000 -0.32044 -0.00002 0.00001 93 3S 0.00000 0.00000 0.10486 0.00001 0.00003 94 4PX 0.00000 -0.00001 -0.30623 -0.00001 0.00003 95 4PY 0.03291 -0.48182 0.00001 -0.00005 0.00001 96 4PZ 0.00001 -0.00002 -0.00004 0.00001 -0.25360 97 7 H 1S 0.15352 -0.13273 -0.10883 -0.00001 0.00001 98 2S -0.59269 0.21617 0.31277 0.00001 -0.00002 99 3S 0.26648 -0.01243 -0.20396 -0.00002 0.00002 100 4PX 0.28073 0.05116 -0.22587 0.00000 0.00002 101 4PY 0.13461 -0.22842 -0.20294 -0.00003 0.00004 102 4PZ 0.00003 -0.00003 -0.00006 0.15763 -0.39036 103 8 H 1S -0.11204 0.24151 0.12842 0.00001 -0.00001 104 2S 0.30823 -0.81486 -0.41248 -0.00003 0.00003 105 3S 0.08066 0.21109 0.24113 0.00001 -0.00003 106 4PX 0.19922 0.12911 -0.03420 -0.00001 0.00002 107 4PY -0.45117 -0.00856 0.00975 0.00000 -0.00005 108 4PZ -0.00002 -0.00001 0.00002 0.20399 0.35153 109 9 H 1S 0.11204 -0.24151 0.12842 0.00000 -0.00001 110 2S -0.30823 0.81485 -0.41249 0.00000 0.00003 111 3S -0.08066 -0.21109 0.24113 0.00000 -0.00003 112 4PX -0.19924 -0.12912 -0.03420 0.00001 0.00001 113 4PY -0.45117 -0.00856 -0.00975 0.00003 0.00000 114 4PZ -0.00004 0.00001 0.00003 -0.20401 0.35152 115 10 H 1S -0.15352 0.13273 -0.10883 0.00000 0.00000 116 2S 0.59270 -0.21617 0.31277 0.00001 -0.00001 117 3S -0.26648 0.01242 -0.20396 0.00001 0.00001 118 4PX -0.28073 -0.05117 -0.22586 -0.00001 0.00002 119 4PY 0.13462 -0.22842 0.20295 0.00000 0.00001 120 4PZ -0.00001 0.00000 -0.00002 -0.15761 -0.39037 81 82 83 84 85 V V V V V Eigenvalues -- 2.08386 2.13441 2.23430 2.29220 2.37541 1 1 C 1S -0.00232 -0.02328 -0.00074 0.00000 -0.02234 2 2S -0.00759 -0.04447 0.00490 0.00000 -0.04495 3 2PX 0.14564 -0.07940 0.07740 0.00000 -0.04970 4 2PY 0.13633 0.12475 -0.30085 0.00001 -0.05501 5 2PZ 0.00001 0.00001 -0.00002 -0.12630 -0.00002 6 3S 0.18464 0.28757 -0.10575 0.00001 0.04701 7 3PX 0.08981 0.33309 0.10230 -0.00001 -0.33987 8 3PY 0.03505 0.03362 0.10763 0.00000 0.13087 9 3PZ 0.00001 0.00001 0.00001 0.08397 0.00002 10 4S -1.17674 1.30810 1.03166 0.00011 6.04449 11 4PX 0.94496 1.33038 -0.48170 -0.00001 -1.18146 12 4PY -0.44072 0.62965 0.40477 0.00005 2.95751 13 4PZ 0.00000 0.00008 0.00002 -0.07045 0.00013 14 5D 0 0.19148 -0.29628 -0.01590 -0.00003 -0.51121 15 5D+1 0.00000 0.00001 0.00000 0.36762 -0.00002 16 5D-1 -0.00004 -0.00001 0.00000 -0.38512 0.00002 17 5D+2 -0.46270 0.48807 -0.12157 -0.00003 0.24456 18 5D-2 0.06885 -0.23327 -0.03392 0.00000 0.27638 19 2 C 1S -0.00367 0.01895 -0.00648 0.00000 0.01736 20 2S -0.00811 0.04619 -0.00288 0.00000 0.02974 21 2PX -0.00133 -0.06409 -0.23502 -0.00001 0.04256 22 2PY -0.01752 -0.09621 -0.18120 -0.00001 -0.05452 23 2PZ 0.00000 -0.00001 -0.00002 0.21355 0.00000 24 3S -0.08712 -0.38941 -0.05664 0.00000 0.31321 25 3PX 0.24925 -0.33735 0.30205 0.00000 -0.35421 26 3PY -0.31607 0.05030 0.20450 0.00000 -0.30511 27 3PZ -0.00001 -0.00001 0.00002 -0.14752 -0.00003 28 4S 1.41357 0.47100 -0.73153 -0.00015 -8.68836 29 4PX 0.78606 0.53312 -0.31834 -0.00008 -3.77893 30 4PY 0.05143 -0.59786 0.08143 -0.00007 -3.26452 31 4PZ 0.00003 -0.00002 0.00000 0.11869 -0.00031 32 5D 0 -0.26016 0.02285 -0.06810 0.00009 0.66964 33 5D+1 0.00003 0.00000 0.00002 0.68235 -0.00003 34 5D-1 0.00005 -0.00001 0.00001 0.36594 -0.00001 35 5D+2 -0.22281 0.24191 0.12076 0.00000 0.22425 36 5D-2 -0.13864 -0.12431 -0.02734 -0.00004 0.58914 37 3 C 1S -0.00367 -0.01895 -0.00648 0.00000 -0.01736 38 2S -0.00811 -0.04619 -0.00288 0.00000 -0.02974 39 2PX -0.00133 0.06408 -0.23502 0.00001 -0.04257 40 2PY 0.01752 -0.09621 0.18121 0.00001 -0.05452 41 2PZ 0.00000 0.00000 0.00000 -0.21355 0.00000 42 3S -0.08713 0.38941 -0.05664 0.00000 -0.31322 43 3PX 0.24925 0.33736 0.30204 0.00000 0.35420 44 3PY 0.31606 0.05029 -0.20451 -0.00001 -0.30512 45 3PZ 0.00003 0.00001 0.00000 0.14752 -0.00001 46 4S 1.41356 -0.47098 -0.73153 0.00016 8.68836 47 4PX 0.78606 -0.53313 -0.31835 0.00008 3.77883 48 4PY -0.05144 -0.59784 -0.08143 -0.00005 -3.26463 49 4PZ 0.00003 -0.00005 -0.00002 -0.11869 -0.00004 50 5D 0 -0.26016 -0.02285 -0.06810 -0.00002 -0.66964 51 5D+1 0.00006 -0.00001 0.00001 -0.68234 0.00010 52 5D-1 0.00004 0.00002 0.00000 0.36596 0.00013 53 5D+2 -0.22280 -0.24192 0.12077 0.00004 -0.22422 54 5D-2 0.13865 -0.12429 0.02734 0.00003 0.58915 55 4 C 1S -0.00232 0.02328 -0.00074 0.00000 0.02234 56 2S -0.00759 0.04447 0.00490 0.00000 0.04495 57 2PX 0.14563 0.07941 0.07741 0.00000 0.04970 58 2PY -0.13634 0.12475 0.30085 -0.00001 -0.05501 59 2PZ -0.00001 0.00001 0.00002 0.12630 0.00002 60 3S 0.18464 -0.28756 -0.10575 0.00000 -0.04701 61 3PX 0.08981 -0.33308 0.10230 0.00001 0.33987 62 3PY -0.03505 0.03363 -0.10764 0.00001 0.13085 63 3PZ 0.00001 -0.00001 0.00000 -0.08397 0.00000 64 4S -1.17671 -1.30811 1.03167 -0.00012 -6.04448 65 4PX 0.94498 -1.33035 -0.48171 0.00002 1.18155 66 4PY 0.44067 0.62969 -0.40476 0.00005 2.95747 67 4PZ 0.00006 -0.00001 -0.00003 0.07045 0.00022 68 5D 0 0.19147 0.29629 -0.01590 -0.00005 0.51121 69 5D+1 0.00000 -0.00003 0.00000 -0.36763 0.00004 70 5D-1 0.00006 -0.00001 0.00001 -0.38511 -0.00006 71 5D+2 -0.46270 -0.48809 -0.12157 -0.00002 -0.24454 72 5D-2 -0.06882 -0.23324 0.03393 0.00003 0.27639 73 5 N 1S -0.00996 0.00000 0.00117 0.00000 0.00000 74 2S -0.01826 0.00000 0.01157 0.00000 0.00000 75 2PX 0.22815 0.00000 0.05944 0.00000 0.00000 76 2PY 0.00000 0.08648 0.00000 0.00000 0.11885 77 2PZ 0.00002 0.00001 0.00001 0.00000 0.00001 78 3S 0.16849 0.00000 -0.08723 0.00000 0.00000 79 3PX -0.05429 -0.00001 -0.32165 0.00000 0.00000 80 3PY 0.00000 -0.33032 0.00001 0.00000 0.18874 81 3PZ 0.00000 -0.00002 -0.00003 0.00000 0.00001 82 4S -0.48526 -0.00001 -0.91604 0.00001 -0.00001 83 4PX 0.08732 0.00005 0.54497 0.00000 0.00003 84 4PY -0.00002 2.61776 -0.00001 0.00004 1.72943 85 4PZ 0.00001 0.00015 -0.00001 0.00000 0.00010 86 5D 0 0.37228 0.00000 -0.15638 0.00001 0.00000 87 5D+1 -0.00004 -0.00002 -0.00002 0.00000 -0.00001 88 5D-1 -0.00003 -0.00002 0.00002 0.06310 -0.00010 89 5D+2 -0.06552 -0.00001 -0.11612 0.00001 0.00000 90 5D-2 0.00000 -0.34083 0.00000 0.00000 -0.06435 91 6 H 1S -0.71431 -0.00001 -0.61923 0.00001 0.00000 92 2S 1.13013 0.00001 0.97020 -0.00001 0.00000 93 3S -0.68757 -0.00001 -0.31453 0.00000 0.00000 94 4PX 0.09468 0.00000 -0.38344 0.00001 -0.00001 95 4PY 0.00000 -0.27276 0.00001 -0.00001 -0.40486 96 4PZ 0.00000 -0.00002 0.00001 0.00000 -0.00002 97 7 H 1S 0.20036 0.06306 -0.46047 0.00000 -0.25694 98 2S -0.45664 -0.40037 0.53290 0.00000 0.61065 99 3S 0.08170 -0.06106 -0.11332 0.00001 0.30750 100 4PX 0.05659 -0.48132 0.15609 0.00001 0.17582 101 4PY 0.09341 -0.34227 -0.15284 0.00002 -0.05449 102 4PZ -0.00003 -0.00003 -0.00001 -0.31432 0.00000 103 8 H 1S -0.08226 -0.08700 -0.60691 0.00001 0.35706 104 2S 0.13470 0.03271 0.93395 -0.00003 -1.24806 105 3S 0.08184 -0.06495 -0.35087 -0.00001 -0.60270 106 4PX -0.26482 0.03401 0.10569 -0.00002 -0.08636 107 4PY 0.24425 -0.21722 -0.04388 -0.00003 -0.01105 108 4PZ 0.00003 -0.00001 0.00001 0.48435 -0.00001 109 9 H 1S -0.08226 0.08699 -0.60691 0.00000 -0.35706 110 2S 0.13470 -0.03270 0.93395 0.00001 1.24806 111 3S 0.08184 0.06495 -0.35087 0.00002 0.60270 112 4PX -0.26483 -0.03402 0.10569 0.00002 0.08636 113 4PY -0.24424 -0.21722 0.04388 0.00003 -0.01105 114 4PZ 0.00000 -0.00001 0.00000 -0.48435 0.00001 115 10 H 1S 0.20036 -0.06306 -0.46047 0.00001 0.25693 116 2S -0.45664 0.40037 0.53290 -0.00001 -0.61065 117 3S 0.08170 0.06106 -0.11332 0.00000 -0.30751 118 4PX 0.05658 0.48131 0.15609 -0.00001 -0.17583 119 4PY -0.09341 -0.34228 0.15284 -0.00002 -0.05449 120 4PZ -0.00005 -0.00001 0.00001 0.31432 -0.00001 86 87 88 89 90 V V V V V Eigenvalues -- 2.42593 2.43829 2.49597 2.51278 2.54389 1 1 C 1S 0.01302 -0.00001 0.00000 0.01806 -0.00284 2 2S 0.01692 -0.00001 0.00000 0.05588 0.01365 3 2PX -0.34434 0.00000 0.00003 0.09802 -0.00173 4 2PY 0.00692 -0.00001 -0.00002 -0.34811 0.12198 5 2PZ 0.00005 0.30774 0.48692 0.00000 0.00003 6 3S 0.02151 0.00006 -0.00004 -0.75208 -0.16013 7 3PX 0.26698 -0.00003 -0.00003 -0.01870 -0.05052 8 3PY -0.32681 0.00001 0.00002 0.46846 0.82106 9 3PZ -0.00007 -0.32597 -0.49762 0.00001 0.00002 10 4S -1.98279 0.00081 0.00018 -0.00953 0.85723 11 4PX 0.53804 -0.00009 -0.00001 -0.52212 -0.70655 12 4PY -1.43982 0.00033 0.00010 0.87478 1.46678 13 4PZ -0.00004 0.17393 0.20281 0.00004 0.00006 14 5D 0 0.24737 -0.00001 0.00003 -0.21286 0.00709 15 5D+1 -0.00003 0.44954 -0.05491 0.00003 0.00001 16 5D-1 0.00002 0.31593 0.42011 0.00004 0.00000 17 5D+2 0.23917 0.00002 -0.00003 -0.10164 0.30325 18 5D-2 -0.41727 -0.00001 0.00008 0.09238 0.10125 19 2 C 1S 0.02000 0.00000 0.00000 0.00305 0.01260 20 2S 0.05370 0.00000 -0.00001 0.01694 0.04068 21 2PX -0.21586 0.00000 0.00004 -0.07698 -0.15011 22 2PY -0.03500 0.00000 0.00000 -0.27965 0.02288 23 2PZ -0.00001 0.03969 0.05032 -0.00002 0.00000 24 3S -0.58804 0.00006 0.00011 -0.36669 -0.45299 25 3PX 0.38677 -0.00004 -0.00003 0.03979 0.08812 26 3PY -0.11333 -0.00004 0.00001 0.46337 0.08444 27 3PZ 0.00001 -0.01662 -0.04320 0.00003 0.00000 28 4S 1.22605 -0.00102 -0.00012 0.45621 -0.69821 29 4PX 0.86575 -0.00047 -0.00011 0.83145 -0.20498 30 4PY 0.46024 -0.00039 -0.00006 0.36686 -0.05038 31 4PZ 0.00005 -0.00359 -0.01596 0.00005 -0.00001 32 5D 0 -0.11632 0.00005 0.00001 -0.22766 -0.09254 33 5D+1 -0.00002 0.20935 -0.07994 0.00002 0.00000 34 5D-1 0.00002 -0.38028 -0.05714 0.00000 0.00001 35 5D+2 -0.36096 -0.00002 0.00007 0.17302 -0.09304 36 5D-2 -0.06901 0.00007 0.00001 -0.08472 0.01980 37 3 C 1S 0.02000 0.00000 0.00000 -0.00305 0.01260 38 2S 0.05370 0.00000 -0.00001 -0.01694 0.04068 39 2PX -0.21586 0.00000 0.00003 0.07697 -0.15012 40 2PY 0.03501 0.00000 0.00000 -0.27965 -0.02287 41 2PZ -0.00001 -0.03969 0.05032 -0.00001 0.00000 42 3S -0.58803 -0.00004 0.00011 0.36668 -0.45299 43 3PX 0.38677 0.00003 -0.00003 -0.03978 0.08812 44 3PY 0.11332 -0.00004 -0.00002 0.46337 -0.08445 45 3PZ 0.00003 0.01662 -0.04320 0.00002 -0.00001 46 4S 1.22602 0.00099 -0.00011 -0.45623 -0.69827 47 4PX 0.86571 0.00044 -0.00009 -0.83145 -0.20498 48 4PY -0.46026 -0.00038 0.00006 0.36690 0.05040 49 4PZ 0.00000 0.00359 -0.01596 -0.00001 0.00000 50 5D 0 -0.11632 -0.00012 0.00001 0.22766 -0.09254 51 5D+1 -0.00002 -0.20936 -0.07994 -0.00003 -0.00001 52 5D-1 0.00004 -0.38027 0.05713 -0.00002 0.00002 53 5D+2 -0.36095 -0.00002 0.00007 -0.17303 -0.09303 54 5D-2 0.06903 0.00009 0.00000 -0.08471 -0.01979 55 4 C 1S 0.01302 0.00000 0.00000 -0.01806 -0.00284 56 2S 0.01692 0.00001 0.00000 -0.05588 0.01365 57 2PX -0.34435 0.00001 0.00003 -0.09802 -0.00173 58 2PY -0.00691 0.00003 -0.00003 -0.34811 -0.12198 59 2PZ 0.00004 -0.30775 0.48691 -0.00003 0.00002 60 3S 0.02152 -0.00006 -0.00005 0.75208 -0.16016 61 3PX 0.26699 0.00002 -0.00003 0.01872 -0.05055 62 3PY 0.32680 -0.00004 0.00002 0.46844 -0.82107 63 3PZ -0.00002 0.32598 -0.49761 0.00003 -0.00007 64 4S -1.98278 -0.00075 0.00018 0.00958 0.85727 65 4PX 0.53808 0.00007 -0.00002 0.52213 -0.70662 66 4PY 1.43980 0.00031 -0.00014 0.87472 -1.46680 67 4PZ 0.00012 -0.17393 0.20281 0.00006 -0.00011 68 5D 0 0.24737 0.00007 -0.00006 0.21286 0.00708 69 5D+1 0.00000 -0.44953 -0.05493 -0.00002 0.00000 70 5D-1 -0.00009 0.31595 -0.42010 -0.00002 -0.00004 71 5D+2 0.23920 0.00001 -0.00008 0.10166 0.30324 72 5D-2 0.41726 0.00003 -0.00007 0.09237 -0.10128 73 5 N 1S -0.00136 0.00000 0.00001 0.00000 -0.03576 74 2S -0.00014 0.00000 0.00002 0.00000 -0.08127 75 2PX -0.18816 0.00000 0.00004 0.00000 -0.06752 76 2PY 0.00000 0.00002 0.00000 -0.03664 0.00000 77 2PZ -0.00001 0.00000 0.00553 0.00000 -0.00001 78 3S -0.21221 0.00000 -0.00012 0.00001 0.93103 79 3PX -0.21285 0.00000 -0.00007 0.00001 0.20886 80 3PY 0.00000 0.00000 0.00000 0.29937 -0.00001 81 3PZ -0.00001 0.00000 0.02258 0.00002 0.00002 82 4S 2.17446 -0.00003 -0.00028 -0.00004 -1.99254 83 4PX -1.50483 0.00002 -0.00006 0.00003 2.52176 84 4PY 0.00002 0.00032 0.00000 -0.29079 -0.00004 85 4PZ -0.00008 0.00000 -0.04182 -0.00002 0.00015 86 5D 0 -0.28546 0.00009 0.00012 0.00001 0.41751 87 5D+1 0.00012 0.00001 0.82786 0.00001 0.00008 88 5D-1 0.00006 0.85043 -0.00001 0.00003 -0.00006 89 5D+2 -0.26633 0.00005 -0.00009 0.00001 0.35262 90 5D-2 0.00001 -0.00006 -0.00005 0.00204 -0.00001 91 6 H 1S 0.16351 0.00000 -0.00014 0.00000 0.45516 92 2S 0.37800 0.00000 0.00037 -0.00002 -1.88504 93 3S 0.27088 0.00000 -0.00009 0.00000 0.07955 94 4PX -0.28565 0.00000 -0.00009 0.00000 0.52107 95 4PY 0.00000 -0.00007 0.00003 -0.07977 -0.00001 96 4PZ -0.00009 0.00000 -0.45932 -0.00001 0.00001 97 7 H 1S 0.43927 -0.00002 -0.00001 -0.70697 -0.52730 98 2S -0.98520 -0.00001 0.00004 1.51046 1.89334 99 3S -0.02768 0.00003 0.00002 -0.06242 0.08795 100 4PX -0.20965 0.00003 0.00005 -0.06128 -0.47938 101 4PY -0.19041 -0.00004 0.00003 0.27348 0.62461 102 4PZ 0.00002 0.06427 0.27661 0.00002 0.00004 103 8 H 1S -0.33942 0.00005 0.00005 -0.46320 -0.33803 104 2S 0.87149 -0.00017 -0.00013 0.94220 0.58674 105 3S -0.03562 -0.00007 0.00001 -0.03526 -0.14478 106 4PX -0.00068 -0.00002 0.00001 0.17756 0.13457 107 4PY 0.36656 0.00000 -0.00005 -0.06642 0.14996 108 4PZ 0.00001 -0.04851 -0.05844 0.00000 0.00001 109 9 H 1S -0.33942 -0.00004 0.00005 0.46320 -0.33803 110 2S 0.87147 0.00014 -0.00011 -0.94220 0.58676 111 3S -0.03562 0.00007 0.00001 0.03525 -0.14478 112 4PX -0.00070 0.00001 0.00001 -0.17756 0.13457 113 4PY -0.36656 0.00001 0.00006 -0.06641 -0.14996 114 4PZ -0.00003 0.04851 -0.05843 -0.00001 -0.00001 115 10 H 1S 0.43928 0.00000 -0.00002 0.70695 -0.52731 116 2S -0.98521 0.00004 0.00007 -1.51042 1.89339 117 3S -0.02768 -0.00003 0.00002 0.06242 0.08796 118 4PX -0.20964 -0.00003 0.00005 0.06128 -0.47940 119 4PY 0.19042 -0.00004 -0.00006 0.27347 -0.62461 120 4PZ 0.00004 -0.06428 0.27661 0.00002 -0.00003 91 92 93 94 95 V V V V V Eigenvalues -- 2.58719 2.61496 2.63076 2.65726 2.67240 1 1 C 1S 0.01882 0.03294 -0.00001 0.04343 0.01880 2 2S 0.04876 0.07280 -0.00001 0.10759 0.03728 3 2PX -0.01574 0.00198 0.00002 -0.06653 0.00902 4 2PY 0.01965 0.22677 -0.00002 0.28527 -0.03776 5 2PZ -0.00001 -0.00010 -0.39783 0.00004 0.00001 6 3S -0.48734 -0.44743 0.00007 -0.93914 -0.18064 7 3PX -0.29105 0.19976 -0.00006 -0.24561 0.30688 8 3PY 0.28373 -0.19380 0.00002 0.62543 -0.44146 9 3PZ 0.00002 0.00011 0.42976 0.00000 -0.00003 10 4S -0.05508 -1.11836 0.00026 0.18109 -0.20572 11 4PX -0.02252 -0.27061 0.00005 -0.53103 -0.42374 12 4PY 0.30898 -0.58717 0.00016 1.85127 -1.13013 13 4PZ 0.00003 -0.00008 -0.06074 0.00011 -0.00008 14 5D 0 0.02884 0.32764 -0.00005 0.30110 0.12950 15 5D+1 0.00002 0.00003 0.12325 0.00003 0.00000 16 5D-1 -0.00003 0.00001 0.12860 -0.00003 0.00000 17 5D+2 0.27552 -0.32507 0.00007 0.37673 -0.15166 18 5D-2 0.02331 0.67924 -0.00012 0.56975 0.12643 19 2 C 1S 0.03125 -0.00551 0.00000 0.01564 0.00347 20 2S 0.07656 -0.00972 0.00000 0.03710 0.00581 21 2PX 0.25303 0.03000 0.00002 0.14706 0.26003 22 2PY 0.20325 -0.14334 0.00007 0.07240 -0.18307 23 2PZ 0.00002 -0.00014 -0.76144 0.00002 0.00001 24 3S -0.51315 -0.06359 0.00004 -0.23743 -0.02379 25 3PX 0.15286 0.74642 -0.00019 0.16703 -0.13179 26 3PY 0.25595 0.27558 -0.00011 0.11719 -0.27811 27 3PZ 0.00003 0.00018 0.83393 0.00000 -0.00003 28 4S -0.67145 -0.14310 0.00000 -2.28485 1.17607 29 4PX 0.00364 0.61809 -0.00016 -0.16703 -0.43104 30 4PY -0.01095 0.65926 -0.00015 -1.00661 1.13664 31 4PZ 0.00000 0.00002 -0.27615 -0.00006 0.00005 32 5D 0 0.32119 -0.11257 0.00001 0.15807 0.00343 33 5D+1 -0.00005 -0.00001 -0.09264 -0.00002 0.00001 34 5D-1 -0.00003 -0.00004 -0.12184 -0.00004 -0.00007 35 5D+2 -0.22566 0.42977 -0.00007 0.13802 0.83736 36 5D-2 -0.37646 -0.19062 0.00006 -0.25436 -0.41818 37 3 C 1S 0.03125 -0.00551 0.00000 -0.01564 -0.00347 38 2S 0.07656 -0.00972 0.00000 -0.03710 -0.00581 39 2PX 0.25302 0.03000 0.00002 -0.14706 -0.26004 40 2PY -0.20326 0.14333 0.00001 0.07241 -0.18306 41 2PZ -0.00001 -0.00012 -0.76144 -0.00001 -0.00002 42 3S -0.51315 -0.06358 0.00004 0.23743 0.02379 43 3PX 0.15285 0.74641 -0.00019 -0.16703 0.13178 44 3PY -0.25596 -0.27560 0.00001 0.11719 -0.27811 45 3PZ 0.00000 0.00015 0.83393 0.00001 -0.00001 46 4S -0.67146 -0.14305 0.00006 2.28486 -1.17606 47 4PX 0.00364 0.61809 -0.00013 0.16699 0.43108 48 4PY 0.01095 -0.65929 0.00016 -1.00661 1.13662 49 4PZ 0.00000 -0.00006 -0.27615 -0.00005 0.00008 50 5D 0 0.32119 -0.11257 0.00002 -0.15807 -0.00343 51 5D+1 0.00000 0.00001 -0.09264 -0.00001 -0.00006 52 5D-1 -0.00001 0.00001 0.12184 0.00000 0.00002 53 5D+2 -0.22564 0.42977 -0.00006 -0.13804 -0.83738 54 5D-2 0.37647 0.19060 -0.00005 -0.25435 -0.41813 55 4 C 1S 0.01882 0.03294 -0.00001 -0.04343 -0.01880 56 2S 0.04876 0.07280 -0.00001 -0.10759 -0.03728 57 2PX -0.01574 0.00197 0.00002 0.06654 -0.00902 58 2PY -0.01965 -0.22677 0.00006 0.28527 -0.03776 59 2PZ -0.00001 -0.00013 -0.39784 -0.00001 -0.00002 60 3S -0.48734 -0.44741 0.00007 0.93914 0.18064 61 3PX -0.29105 0.19977 -0.00007 0.24563 -0.30690 62 3PY -0.28372 0.19381 -0.00007 0.62542 -0.44145 63 3PZ -0.00002 0.00014 0.42977 0.00007 -0.00001 64 4S -0.05507 -1.11838 0.00022 -0.18107 0.20573 65 4PX -0.02253 -0.27057 0.00007 0.53109 0.42371 66 4PY -0.30898 0.58721 -0.00014 1.85124 -1.13013 67 4PZ 0.00000 -0.00001 -0.06074 0.00011 -0.00005 68 5D 0 0.02884 0.32764 -0.00007 -0.30111 -0.12950 69 5D+1 0.00001 -0.00005 0.12325 0.00003 0.00001 70 5D-1 -0.00001 -0.00004 -0.12860 0.00007 0.00001 71 5D+2 0.27552 -0.32512 0.00005 -0.37669 0.15167 72 5D-2 -0.02332 -0.67921 0.00011 0.56978 0.12643 73 5 N 1S 0.02404 0.02424 0.00000 0.00000 0.00000 74 2S 0.05908 0.05065 -0.00001 0.00000 0.00000 75 2PX 0.05346 -0.13517 0.00003 0.00000 0.00000 76 2PY 0.00000 0.00000 0.00001 0.02733 -0.03568 77 2PZ 0.00001 -0.00003 -0.09073 0.00000 0.00000 78 3S -0.55169 -0.45535 0.00006 0.00000 0.00000 79 3PX -0.44762 0.19379 -0.00007 0.00000 0.00000 80 3PY 0.00001 0.00000 0.00000 0.14903 0.11128 81 3PZ -0.00004 0.00002 0.04734 0.00001 0.00001 82 4S -0.67049 1.67425 -0.00043 -0.00002 0.00000 83 4PX -1.17371 0.13313 -0.00008 0.00001 -0.00003 84 4PY 0.00002 0.00000 0.00001 0.27259 -0.89358 85 4PZ -0.00011 0.00001 -0.08949 0.00001 -0.00005 86 5D 0 -0.09648 -0.04120 0.00006 0.00000 0.00000 87 5D+1 -0.00007 0.00003 0.38592 0.00000 0.00003 88 5D-1 0.00002 0.00002 -0.00001 0.00000 0.00003 89 5D+2 -0.13250 -0.31137 0.00002 0.00000 0.00002 90 5D-2 0.00000 0.00001 -0.00002 -0.03291 0.55040 91 6 H 1S -0.64131 0.40621 -0.00011 0.00000 0.00000 92 2S 2.16564 -0.81416 0.00030 0.00000 0.00001 93 3S -0.20490 0.24937 -0.00006 0.00000 0.00000 94 4PX -0.81529 0.00115 -0.00005 0.00000 -0.00001 95 4PY 0.00001 0.00000 0.00001 -0.16328 -0.12593 96 4PZ -0.00003 -0.00001 -0.14915 -0.00001 -0.00001 97 7 H 1S -0.17638 0.24755 -0.00005 -0.16814 0.32000 98 2S 0.86188 0.05705 0.00002 2.14895 -0.92568 99 3S 0.01936 0.08371 -0.00001 0.41423 -0.08674 100 4PX -0.26595 0.21970 -0.00004 -0.49624 0.26693 101 4PY 0.46786 0.50556 -0.00008 1.15931 -0.19643 102 4PZ 0.00001 0.00003 -0.01223 0.00006 0.00000 103 8 H 1S 0.12838 -0.39885 0.00009 0.07925 0.20280 104 2S 0.77229 1.31376 -0.00030 0.40079 -0.37894 105 3S 0.10452 0.06054 -0.00002 -0.01571 0.09352 106 4PX 0.66520 0.50408 -0.00010 0.42190 0.24608 107 4PY 0.54424 0.12332 -0.00003 0.24446 -0.50901 108 4PZ 0.00006 0.00000 -0.14427 0.00003 -0.00002 109 9 H 1S 0.12838 -0.39885 0.00008 -0.07925 -0.20280 110 2S 0.77230 1.31376 -0.00030 -0.40080 0.37894 111 3S 0.10452 0.06054 -0.00002 0.01570 -0.09352 112 4PX 0.66519 0.50407 -0.00011 -0.42190 -0.24610 113 4PY -0.54427 -0.12333 0.00005 0.24447 -0.50900 114 4PZ 0.00000 -0.00001 -0.14427 0.00000 -0.00004 115 10 H 1S -0.17638 0.24756 -0.00005 0.16814 -0.32000 116 2S 0.86188 0.05701 0.00003 -2.14895 0.92566 117 3S 0.01936 0.08370 -0.00001 -0.41424 0.08674 118 4PX -0.26596 0.21969 -0.00004 0.49627 -0.26693 119 4PY -0.46785 -0.50555 0.00007 1.15930 -0.19641 120 4PZ -0.00005 -0.00003 -0.01223 0.00007 -0.00002 96 97 98 99 100 V V V V V Eigenvalues -- 2.70125 2.70644 2.74550 2.82622 2.85110 1 1 C 1S -0.01680 -0.03896 0.00000 -0.01135 0.00000 2 2S -0.03953 -0.08881 0.00000 -0.02170 0.00000 3 2PX -0.01350 0.08787 0.00003 0.13962 0.00001 4 2PY -0.07127 -0.08092 0.00006 0.18800 0.00001 5 2PZ -0.00002 0.00001 -0.70465 -0.00007 -0.66731 6 3S 0.32473 0.67379 -0.00003 0.05226 0.00001 7 3PX 0.19498 0.34610 -0.00004 0.05016 -0.00004 8 3PY -0.29167 -0.45716 -0.00005 -0.38433 0.00000 9 3PZ 0.00001 -0.00003 0.85137 0.00009 0.88110 10 4S -1.85278 0.68766 0.00019 0.39284 -0.00002 11 4PX 0.52196 0.10785 -0.00003 0.94271 -0.00006 12 4PY -1.98991 -1.36100 0.00017 -0.28016 0.00003 13 4PZ -0.00012 -0.00009 -0.29240 0.00000 -0.30502 14 5D 0 -0.19139 -0.35820 0.00002 -0.22229 0.00002 15 5D+1 0.00000 0.00000 0.16727 0.00002 -0.16702 16 5D-1 0.00002 0.00006 0.03105 0.00002 0.19455 17 5D+2 -0.09062 -0.30961 -0.00001 0.27289 -0.00002 18 5D-2 -0.19799 -0.22233 0.00003 0.15430 -0.00003 19 2 C 1S 0.04943 0.03342 0.00000 -0.00405 0.00000 20 2S 0.11867 0.08330 0.00000 -0.00970 0.00000 21 2PX 0.10330 0.09880 0.00002 -0.21060 0.00001 22 2PY 0.09982 0.06038 0.00002 0.12495 -0.00004 23 2PZ -0.00001 -0.00001 -0.50131 0.00007 0.50578 24 3S -1.01541 -0.73565 0.00003 0.08975 -0.00002 25 3PX 0.69520 0.55616 -0.00004 0.03121 0.00001 26 3PY 0.61948 0.29554 -0.00006 -0.07765 0.00004 27 3PZ 0.00008 0.00006 0.60021 -0.00009 -0.66620 28 4S 2.26158 -0.84447 -0.00027 0.57622 -0.00004 29 4PX 3.11561 0.90220 -0.00017 -0.04384 0.00001 30 4PY 2.32899 1.24192 -0.00013 -0.11279 0.00000 31 4PZ 0.00024 0.00010 -0.21800 0.00002 0.24464 32 5D 0 0.44303 0.23487 0.00000 -0.02025 0.00001 33 5D+1 -0.00007 -0.00004 -0.10814 0.00000 -0.18827 34 5D-1 -0.00005 -0.00004 0.08863 0.00001 0.10834 35 5D+2 -0.21564 -0.09424 0.00005 0.17385 -0.00002 36 5D-2 -0.52964 -0.39889 0.00001 0.17237 -0.00002 37 3 C 1S -0.04942 0.03342 0.00000 -0.00405 0.00000 38 2S -0.11867 0.08330 0.00000 -0.00970 0.00000 39 2PX -0.10329 0.09880 -0.00003 -0.21060 0.00001 40 2PY 0.09982 -0.06039 -0.00004 -0.12494 -0.00002 41 2PZ 0.00002 -0.00002 0.50131 0.00005 0.50578 42 3S 1.01540 -0.73566 -0.00003 0.08975 -0.00001 43 3PX -0.69517 0.55616 0.00004 0.03121 0.00000 44 3PY 0.61950 -0.29557 0.00001 0.07765 0.00003 45 3PZ -0.00001 0.00003 -0.60021 -0.00008 -0.66620 46 4S -2.26159 -0.84442 0.00027 0.57623 -0.00008 47 4PX -3.11553 0.90220 0.00017 -0.04383 -0.00003 48 4PY 2.32907 -1.24198 -0.00015 0.11278 0.00000 49 4PZ 0.00001 -0.00004 0.21799 0.00003 0.24465 50 5D 0 -0.44302 0.23488 0.00001 -0.02025 -0.00001 51 5D+1 0.00001 0.00000 0.10814 -0.00002 -0.18827 52 5D-1 0.00001 0.00000 0.08863 -0.00003 -0.10833 53 5D+2 0.21560 -0.09422 -0.00004 0.17385 -0.00003 54 5D-2 -0.52965 0.39891 0.00000 -0.17238 0.00004 55 4 C 1S 0.01680 -0.03896 0.00000 -0.01135 0.00000 56 2S 0.03953 -0.08881 0.00000 -0.02170 0.00000 57 2PX 0.01350 0.08787 -0.00004 0.13962 0.00001 58 2PY -0.07128 0.08091 -0.00002 -0.18801 0.00007 59 2PZ 0.00002 0.00002 0.70465 -0.00009 -0.66731 60 3S -0.32473 0.67379 0.00002 0.05225 0.00000 61 3PX -0.19499 0.34612 0.00004 0.05017 -0.00004 62 3PY -0.29166 0.45716 0.00005 0.38433 -0.00010 63 3PZ -0.00005 0.00002 -0.85137 0.00013 0.88110 64 4S 1.85277 0.68764 -0.00020 0.39284 0.00002 65 4PX -0.52202 0.10790 0.00003 0.94272 -0.00007 66 4PY -1.98988 1.36102 0.00014 0.28014 -0.00002 67 4PZ -0.00011 0.00007 0.29240 0.00003 -0.30502 68 5D 0 0.19139 -0.35821 -0.00001 -0.22228 -0.00002 69 5D+1 -0.00002 0.00002 -0.16727 0.00000 -0.16703 70 5D-1 -0.00003 0.00005 0.03105 -0.00001 -0.19454 71 5D+2 0.09061 -0.30960 0.00001 0.27288 -0.00003 72 5D-2 -0.19799 0.22235 0.00005 -0.15432 0.00005 73 5 N 1S 0.00000 -0.00996 0.00000 0.03356 0.00000 74 2S 0.00000 -0.02864 0.00000 0.07340 -0.00001 75 2PX 0.00000 0.07556 0.00000 -0.18756 0.00004 76 2PY 0.00989 0.00000 0.00001 0.00000 0.00001 77 2PZ 0.00000 0.00000 0.00000 -0.00003 -0.17546 78 3S 0.00000 0.31963 0.00000 -0.37116 0.00002 79 3PX 0.00000 0.26715 0.00000 -0.68117 0.00003 80 3PY -0.03450 0.00000 0.00000 0.00001 -0.00001 81 3PZ 0.00000 0.00002 0.00000 -0.00005 0.11981 82 4S 0.00001 0.73383 0.00000 -2.70525 0.00020 83 4PX -0.00001 0.62721 0.00000 -2.08229 0.00016 84 4PY -0.42848 -0.00001 0.00008 0.00004 0.00000 85 4PZ -0.00002 0.00006 0.00000 -0.00017 -0.06334 86 5D 0 0.00000 0.23510 0.00004 0.82424 -0.00003 87 5D+1 0.00000 0.00005 0.00001 -0.00012 0.50607 88 5D-1 0.00001 -0.00004 0.45755 -0.00007 -0.00001 89 5D+2 0.00000 0.27842 0.00003 -0.23985 -0.00002 90 5D-2 0.10696 -0.00001 -0.00005 0.00001 -0.00003 91 6 H 1S 0.00000 0.23568 0.00000 -0.21856 -0.00002 92 2S 0.00000 -1.12363 0.00000 3.23006 -0.00020 93 3S 0.00000 0.04278 0.00000 -0.13999 0.00000 94 4PX 0.00000 0.53167 0.00000 -1.52441 0.00013 95 4PY 0.03926 -0.00001 -0.00002 0.00002 0.00001 96 4PZ 0.00000 0.00002 0.00000 -0.00014 -0.18501 97 7 H 1S 0.22919 0.21868 -0.00001 0.29003 -0.00004 98 2S -1.31527 -1.84154 0.00008 -0.86998 0.00007 99 3S -0.30205 -0.25987 0.00003 -0.03610 -0.00001 100 4PX 0.19348 0.39051 0.00000 -0.02329 0.00000 101 4PY -0.45075 -0.86191 0.00004 -0.23618 0.00001 102 4PZ -0.00003 -0.00003 -0.09966 -0.00003 0.02214 103 8 H 1S -0.50286 -0.30153 0.00002 -0.07494 0.00002 104 2S 3.20185 2.01083 -0.00011 -0.17954 0.00001 105 3S 0.60956 0.28165 -0.00003 -0.07864 0.00001 106 4PX 1.08468 0.80001 -0.00001 -0.06666 0.00001 107 4PY 0.82446 0.56127 -0.00003 -0.18206 0.00003 108 4PZ 0.00009 0.00006 -0.07035 -0.00001 0.02772 109 9 H 1S 0.50286 -0.30154 -0.00002 -0.07494 0.00002 110 2S -3.20183 2.01087 0.00010 -0.17954 -0.00001 111 3S -0.60956 0.28166 0.00003 -0.07864 0.00001 112 4PX -1.08465 0.80000 0.00001 -0.06665 0.00000 113 4PY 0.82449 -0.56130 -0.00003 0.18207 -0.00002 114 4PZ 0.00000 0.00000 0.07035 0.00001 0.02772 115 10 H 1S -0.22919 0.21868 0.00001 0.29003 -0.00004 116 2S 1.31525 -1.84155 -0.00007 -0.86998 0.00008 117 3S 0.30205 -0.25987 -0.00003 -0.03610 -0.00001 118 4PX -0.19349 0.39054 0.00000 -0.02328 0.00000 119 4PY -0.45074 0.86190 0.00003 0.23618 -0.00001 120 4PZ -0.00003 0.00007 0.09966 0.00000 0.02214 101 102 103 104 105 V V V V V Eigenvalues -- 2.92988 2.99332 3.16641 3.28734 3.39429 1 1 C 1S -0.01369 0.00000 0.03402 0.00153 -0.02959 2 2S -0.02768 0.00000 0.06727 0.01053 -0.05248 3 2PX 0.32350 0.00000 0.37674 0.70498 -0.22346 4 2PY 0.28668 -0.00001 -0.10954 0.01671 -0.18230 5 2PZ 0.00002 0.48606 0.00000 0.00003 -0.00001 6 3S 0.18781 0.00002 -0.40816 -0.24646 0.25576 7 3PX -0.02111 0.00003 -0.29298 -1.15203 0.24815 8 3PY -0.38074 0.00001 0.03834 -0.00921 0.40369 9 3PZ -0.00001 -0.69614 0.00000 -0.00005 0.00003 10 4S -0.66374 -0.00010 -1.58486 2.71473 1.32889 11 4PX 0.00386 -0.00001 0.32970 -1.09758 -0.24089 12 4PY -0.55966 -0.00008 -1.20247 1.23160 0.71655 13 4PZ -0.00004 0.34039 -0.00007 0.00005 0.00004 14 5D 0 -0.03135 -0.00001 0.27776 -0.11350 -0.27566 15 5D+1 -0.00001 0.16434 -0.00002 -0.00002 -0.00003 16 5D-1 0.00005 -0.19913 -0.00003 -0.00001 0.00004 17 5D+2 -0.49838 -0.00005 -0.00515 0.07627 -0.45673 18 5D-2 0.41555 0.00003 0.00023 -0.46473 -0.43477 19 2 C 1S -0.00201 0.00000 -0.01162 0.03885 0.00920 20 2S -0.00565 0.00000 -0.02163 0.07603 0.00666 21 2PX 0.08255 0.00003 -0.38882 -0.27411 0.57172 22 2PY -0.16137 0.00003 0.71405 0.21077 0.12218 23 2PZ 0.00006 -0.76869 0.00003 0.00000 0.00002 24 3S 0.00882 0.00001 0.04787 -0.29145 0.10713 25 3PX 0.21980 -0.00001 0.58513 0.05568 -0.96163 26 3PY 0.03753 -0.00006 -0.77703 -0.32352 -0.24202 27 3PZ -0.00009 1.08052 -0.00003 0.00000 -0.00004 28 4S 1.14192 0.00014 0.68876 -4.76127 -2.04961 29 4PX 0.39072 0.00006 0.61225 -2.70799 -0.18424 30 4PY 0.84135 0.00010 0.76741 -1.33589 -0.63151 31 4PZ 0.00010 -0.53207 0.00007 -0.00017 -0.00004 32 5D 0 -0.02003 0.00003 -0.12146 0.41367 0.20440 33 5D+1 0.00000 0.26681 0.00000 -0.00005 -0.00007 34 5D-1 -0.00004 0.22568 -0.00001 -0.00005 -0.00002 35 5D+2 0.41794 0.00003 0.21075 -0.02971 -0.35541 36 5D-2 -0.02721 -0.00002 -0.14393 -0.41822 -0.79745 37 3 C 1S 0.00201 0.00000 -0.01162 -0.03885 -0.00920 38 2S 0.00565 0.00000 -0.02163 -0.07603 -0.00666 39 2PX -0.08256 -0.00003 -0.38884 0.27412 -0.57172 40 2PY -0.16137 -0.00006 -0.71404 0.21076 0.12220 41 2PZ -0.00009 0.76869 -0.00005 0.00003 -0.00001 42 3S -0.00882 0.00000 0.04787 0.29145 -0.10712 43 3PX -0.21980 0.00002 0.58516 -0.05569 0.96163 44 3PY 0.03754 0.00007 0.77702 -0.32351 -0.24205 45 3PZ 0.00010 -1.08052 0.00006 -0.00003 0.00002 46 4S -1.14192 -0.00014 0.68875 4.76127 2.04962 47 4PX -0.39069 -0.00006 0.61222 2.70795 0.18422 48 4PY 0.84136 0.00005 -0.76743 -1.33598 -0.63152 49 4PZ -0.00001 0.53207 -0.00002 0.00003 -0.00002 50 5D 0 0.02003 0.00001 -0.12146 -0.41368 -0.20440 51 5D+1 0.00000 -0.26680 0.00002 0.00000 -0.00002 52 5D-1 0.00000 0.22569 0.00001 0.00002 -0.00003 53 5D+2 -0.41793 -0.00001 0.21076 0.02969 0.35536 54 5D-2 -0.02718 0.00001 0.14392 -0.41822 -0.79748 55 4 C 1S 0.01369 0.00000 0.03402 -0.00153 0.02959 56 2S 0.02768 0.00000 0.06727 -0.01053 0.05248 57 2PX -0.32349 0.00000 0.37675 -0.70498 0.22345 58 2PY 0.28669 0.00005 0.10952 0.01673 -0.18231 59 2PZ 0.00002 -0.48605 0.00002 -0.00003 0.00000 60 3S -0.18781 -0.00002 -0.40816 0.24646 -0.25575 61 3PX 0.02111 -0.00003 -0.29299 1.15204 -0.24813 62 3PY -0.38074 -0.00007 -0.03833 -0.00924 0.40371 63 3PZ -0.00004 0.69614 -0.00001 0.00004 0.00002 64 4S 0.66374 0.00010 -1.58485 -2.71473 -1.32890 65 4PX -0.00388 0.00001 0.32974 1.09762 0.24091 66 4PY -0.55966 -0.00005 1.20247 1.23157 0.71654 67 4PZ -0.00002 -0.34038 0.00007 0.00010 0.00005 68 5D 0 0.03135 -0.00003 0.27776 0.11350 0.27566 69 5D+1 0.00006 -0.16434 -0.00002 -0.00003 -0.00002 70 5D-1 -0.00001 -0.19912 -0.00003 -0.00002 -0.00007 71 5D+2 0.49841 0.00003 -0.00515 -0.07629 0.45671 72 5D-2 0.41552 0.00005 -0.00023 -0.46472 -0.43481 73 5 N 1S 0.00000 0.00000 -0.01279 0.00000 0.00000 74 2S 0.00000 0.00000 -0.02427 0.00000 0.00000 75 2PX 0.00000 0.00000 0.05943 0.00000 0.00000 76 2PY 0.21631 0.00002 0.00000 -0.34497 0.11810 77 2PZ 0.00001 0.00000 0.00001 -0.00002 0.00000 78 3S 0.00000 0.00000 -0.07218 0.00000 0.00000 79 3PX 0.00000 0.00000 0.16089 0.00000 0.00000 80 3PY -0.03356 0.00000 0.00000 0.04815 -0.01817 81 3PZ 0.00000 0.00000 0.00001 0.00000 0.00000 82 4S 0.00000 0.00000 2.86948 0.00000 0.00001 83 4PX -0.00001 0.00000 -0.25495 -0.00001 0.00001 84 4PY -0.44048 -0.00006 0.00001 -0.72519 0.43240 85 4PZ -0.00003 0.00000 0.00002 -0.00004 0.00002 86 5D 0 0.00000 -0.00002 -0.39234 0.00000 0.00000 87 5D+1 -0.00005 0.00000 0.00006 0.00001 -0.00002 88 5D-1 -0.00006 -0.21673 0.00003 0.00000 -0.00002 89 5D+2 -0.00003 -0.00001 0.09033 0.00001 0.00000 90 5D-2 -0.91299 -0.00006 0.00000 0.17703 -0.41307 91 6 H 1S 0.00000 0.00000 0.02678 0.00000 0.00000 92 2S 0.00000 0.00000 -0.93753 0.00000 0.00000 93 3S 0.00000 0.00000 0.07419 0.00000 0.00000 94 4PX 0.00001 0.00000 0.53645 0.00000 0.00001 95 4PY 0.49113 0.00005 -0.00001 0.14000 0.08747 96 4PZ 0.00003 0.00000 0.00004 0.00001 0.00000 97 7 H 1S 0.07393 0.00001 0.22664 -0.19750 -0.40568 98 2S -0.45663 -0.00004 -0.17300 0.45830 0.17200 99 3S 0.02554 0.00000 -0.17372 0.15603 -0.00752 100 4PX 0.38412 0.00003 -0.07788 -0.01347 0.05446 101 4PY -0.03076 0.00000 0.17462 -0.01119 -0.23233 102 4PZ 0.00001 -0.05424 0.00001 0.00000 -0.00001 103 8 H 1S -0.14175 -0.00001 -0.09172 0.49630 0.38093 104 2S 0.36695 0.00002 0.31186 -0.53624 -0.29455 105 3S 0.10600 0.00001 0.18818 -0.38095 0.18722 106 4PX 0.17945 0.00000 0.03819 0.27941 0.04830 107 4PY -0.14545 -0.00002 -0.04609 0.11777 0.07200 108 4PZ 0.00000 0.06570 0.00000 0.00002 0.00001 109 9 H 1S 0.14175 0.00002 -0.09172 -0.49630 -0.38093 110 2S -0.36694 -0.00003 0.31186 0.53623 0.29455 111 3S -0.10600 -0.00001 0.18818 0.38095 -0.18722 112 4PX -0.17945 0.00000 0.03819 -0.27941 -0.04830 113 4PY -0.14544 -0.00001 0.04609 0.11778 0.07201 114 4PZ -0.00001 -0.06570 0.00000 0.00000 0.00000 115 10 H 1S -0.07392 -0.00001 0.22664 0.19751 0.40568 116 2S 0.45663 0.00004 -0.17301 -0.45830 -0.17200 117 3S -0.02554 0.00000 -0.17372 -0.15603 0.00753 118 4PX -0.38412 -0.00003 -0.07788 0.01347 -0.05446 119 4PY -0.03075 -0.00001 -0.17462 -0.01119 -0.23233 120 4PZ -0.00002 0.05424 -0.00001 0.00000 -0.00001 106 107 108 109 110 V V V V V Eigenvalues -- 3.41980 3.47995 3.53196 3.75790 3.76379 1 1 C 1S -0.01043 0.01539 0.01952 -0.01529 -0.00002 2 2S -0.02273 0.02122 0.04231 -0.03850 -0.00005 3 2PX -0.53301 -0.06231 0.05324 0.32186 0.00044 4 2PY 0.03601 0.37371 -0.73875 0.74428 0.00103 5 2PZ -0.00001 0.00001 -0.00004 -0.00015 0.14753 6 3S 0.20569 -0.07332 -0.25550 0.34264 0.00046 7 3PX 0.94621 0.10438 0.03282 -0.76704 -0.00106 8 3PY -0.15968 -0.69612 1.67162 -2.02104 -0.00281 9 3PZ 0.00002 -0.00002 0.00010 0.00020 -0.24289 10 4S -0.17091 -1.19477 0.04223 -2.11572 -0.00302 11 4PX -0.26919 0.00553 0.91306 0.79731 0.00110 12 4PY -0.22230 -0.20267 -0.99250 -1.12307 -0.00160 13 4PZ -0.00002 -0.00003 -0.00003 -0.00038 0.25118 14 5D 0 -0.05129 0.20105 0.17540 -0.12551 -0.00018 15 5D+1 0.00000 0.00003 0.00003 0.00002 -0.04942 16 5D-1 0.00002 -0.00002 -0.00001 0.00020 -0.14860 17 5D+2 -0.24257 0.53558 0.08796 -0.07298 -0.00007 18 5D-2 0.10471 0.33960 0.53756 -0.85863 -0.00117 19 2 C 1S -0.04517 -0.00497 0.00883 0.00844 0.00001 20 2S -0.09307 -0.00615 0.01591 0.01398 0.00002 21 2PX 0.46162 -0.03943 -0.29341 0.20612 0.00028 22 2PY 0.55295 -0.17576 0.03000 0.09707 0.00013 23 2PZ 0.00005 -0.00001 -0.00001 0.00005 -0.02439 24 3S 0.65935 -0.01009 -0.09453 -0.09824 -0.00014 25 3PX -0.76112 0.10702 0.64614 -0.68898 -0.00095 26 3PY -1.04522 0.27251 -0.00211 -0.22867 -0.00030 27 3PZ -0.00009 0.00001 0.00002 -0.00009 0.03874 28 4S -0.09664 0.47158 0.71243 1.04163 0.00149 29 4PX 0.57517 0.20893 -0.15984 0.66890 0.00095 30 4PY 0.64498 0.01185 -0.13096 0.14055 0.00021 31 4PZ 0.00006 0.00001 -0.00001 0.00012 -0.06361 32 5D 0 -0.29537 -0.08392 0.06500 0.04473 0.00006 33 5D+1 0.00004 0.00002 -0.00002 -0.00006 0.04716 34 5D-1 0.00003 0.00000 -0.00002 -0.00003 0.02923 35 5D+2 0.19613 0.24910 0.05087 -0.15076 -0.00020 36 5D-2 0.31062 0.22605 -0.31859 0.20345 0.00029 37 3 C 1S -0.04517 -0.00497 -0.00883 0.00844 0.00001 38 2S -0.09307 -0.00615 -0.01591 0.01398 0.00002 39 2PX 0.46161 -0.03941 0.29341 0.20611 0.00028 40 2PY -0.55297 0.17576 0.02998 -0.09707 -0.00013 41 2PZ -0.00001 0.00001 0.00001 0.00004 -0.02439 42 3S 0.65934 -0.01009 0.09453 -0.09823 -0.00014 43 3PX -0.76109 0.10698 -0.64615 -0.68897 -0.00095 44 3PY 1.04525 -0.27251 -0.00208 0.22869 0.00031 45 3PZ 0.00003 -0.00002 -0.00002 -0.00007 0.03874 46 4S -0.09667 0.47152 -0.71244 1.04164 0.00146 47 4PX 0.57513 0.20892 0.15983 0.66891 0.00094 48 4PY -0.64499 -0.01184 -0.13097 -0.14056 -0.00019 49 4PZ -0.00001 0.00001 0.00000 0.00010 -0.06361 50 5D 0 -0.29536 -0.08392 -0.06500 0.04473 0.00006 51 5D+1 0.00001 -0.00001 -0.00001 -0.00008 0.04716 52 5D-1 0.00000 -0.00001 0.00000 0.00004 -0.02923 53 5D+2 0.19611 0.24908 -0.05090 -0.15077 -0.00020 54 5D-2 -0.31063 -0.22606 -0.31858 -0.20344 -0.00029 55 4 C 1S -0.01043 0.01539 -0.01952 -0.01529 -0.00002 56 2S -0.02273 0.02122 -0.04231 -0.03850 -0.00005 57 2PX -0.53301 -0.06233 -0.05326 0.32183 0.00044 58 2PY -0.03599 -0.37372 -0.73874 -0.74428 -0.00105 59 2PZ -0.00002 -0.00004 -0.00004 -0.00024 0.14753 60 3S 0.20569 -0.07331 0.25551 0.34265 0.00046 61 3PX 0.94621 0.10439 -0.03277 -0.76697 -0.00106 62 3PY 0.15964 0.69614 1.67161 2.02105 0.00284 63 3PZ 0.00004 0.00006 0.00009 0.00043 -0.24289 64 4S -0.17088 -1.19474 -0.04221 -2.11572 -0.00300 65 4PX -0.26919 0.00551 -0.91309 0.79735 0.00110 66 4PY 0.22230 0.20264 -0.99247 1.12305 0.00156 67 4PZ 0.00000 0.00000 -0.00009 -0.00025 0.25118 68 5D 0 -0.05129 0.20104 -0.17540 -0.12551 -0.00015 69 5D+1 -0.00001 -0.00001 0.00004 0.00012 -0.04941 70 5D-1 0.00002 -0.00008 0.00004 -0.00017 0.14860 71 5D+2 -0.24258 0.53555 -0.08794 -0.07293 -0.00006 72 5D-2 -0.10469 -0.33962 0.53758 0.85863 0.00117 73 5 N 1S 0.01890 -0.02491 0.00000 -0.03915 -0.00006 74 2S 0.03499 -0.04346 0.00000 -0.06928 -0.00010 75 2PX 0.10438 0.20878 0.00000 -0.43605 -0.00052 76 2PY 0.00000 0.00000 0.50400 0.00001 0.00007 77 2PZ 0.00000 0.00006 0.00003 0.00174 -1.27934 78 3S -0.17288 0.07555 0.00000 0.04667 0.00007 79 3PX -0.01985 -0.00480 0.00000 0.22218 0.00022 80 3PY 0.00000 0.00000 -0.13067 -0.00001 -0.00009 81 3PZ 0.00000 -0.00004 -0.00001 -0.00209 1.53760 82 4S -0.21778 1.92935 -0.00001 3.24522 0.00463 83 4PX 0.34059 -0.25395 0.00002 -2.74391 -0.00379 84 4PY -0.00001 0.00001 1.15684 0.00004 0.00004 85 4PZ 0.00001 0.00003 0.00007 0.00083 -0.69992 86 5D 0 0.16181 -0.47276 0.00000 -0.52346 -0.00076 87 5D+1 -0.00001 0.00013 -0.00003 0.00013 -0.07708 88 5D-1 -0.00002 -0.00002 -0.00001 0.00007 0.00000 89 5D+2 0.12855 1.12169 -0.00003 -0.39064 -0.00049 90 5D-2 0.00000 -0.00003 -0.48433 0.00001 0.00001 91 6 H 1S -0.02146 -0.61867 0.00001 -0.15574 -0.00025 92 2S 0.02656 -0.33372 0.00000 0.74051 0.00101 93 3S 0.04458 -0.14063 0.00000 0.19538 0.00027 94 4PX -0.09398 0.68533 -0.00001 0.09810 0.00018 95 4PY 0.00000 -0.00001 -0.02774 0.00000 0.00000 96 4PZ 0.00000 0.00007 0.00000 0.00005 -0.04817 97 7 H 1S -0.11498 0.28214 0.50773 -0.34930 -0.00046 98 2S -0.25119 -0.14449 0.16178 -1.07833 -0.00150 99 3S 0.03803 0.21546 -0.48672 -0.06179 -0.00008 100 4PX 0.10331 -0.08375 -0.26281 0.30517 0.00042 101 4PY -0.18460 0.06453 0.57882 -0.67131 -0.00092 102 4PZ -0.00001 0.00001 0.00003 0.00003 -0.04811 103 8 H 1S -0.49684 -0.13627 0.26055 -0.14028 -0.00020 104 2S -0.22010 0.09519 0.00366 -0.15758 -0.00021 105 3S 0.30123 -0.03699 -0.10975 0.21150 0.00029 106 4PX -0.48761 0.02715 0.18983 -0.19074 -0.00026 107 4PY -0.35928 -0.10882 0.13784 -0.08817 -0.00013 108 4PZ -0.00004 -0.00001 0.00002 -0.00005 0.02696 109 9 H 1S -0.49683 -0.13627 -0.26055 -0.14028 -0.00020 110 2S -0.22011 0.09518 -0.00366 -0.15758 -0.00022 111 3S 0.30123 -0.03698 0.10975 0.21150 0.00029 112 4PX -0.48760 0.02715 -0.18983 -0.19074 -0.00026 113 4PY 0.35929 0.10882 0.13785 0.08817 0.00012 114 4PZ 0.00000 0.00000 0.00000 -0.00004 0.02696 115 10 H 1S -0.11498 0.28213 -0.50774 -0.34929 -0.00047 116 2S -0.25119 -0.14448 -0.16178 -1.07833 -0.00150 117 3S 0.03802 0.21547 0.48672 -0.06180 -0.00008 118 4PX 0.10332 -0.08375 0.26283 0.30519 0.00042 119 4PY 0.18460 -0.06452 0.57881 0.67129 0.00092 120 4PZ 0.00001 0.00000 0.00004 0.00011 -0.04811 111 112 113 114 115 V V V V V Eigenvalues -- 4.02514 4.07767 4.25596 4.90575 5.11363 1 1 C 1S 0.02303 0.00766 -0.03779 -0.02079 -0.01167 2 2S 0.03925 0.00949 -0.06412 -0.01903 -0.00226 3 2PX -0.56606 -0.35481 0.32263 -0.14251 -0.43716 4 2PY 0.37304 0.26829 -0.24270 -0.31572 -0.24210 5 2PZ 0.00000 0.00000 -0.00001 -0.00002 -0.00003 6 3S -0.27042 0.04989 0.40948 0.02313 -0.18621 7 3PX 2.16386 1.27315 -1.67563 0.59678 1.92413 8 3PY -1.43761 -0.95107 1.24598 1.13639 0.82363 9 3PZ -0.00002 -0.00002 0.00003 0.00008 0.00011 10 4S -0.55921 -1.97096 0.17425 0.53135 -0.56502 11 4PX -0.08025 0.53765 -0.00025 -0.20590 -0.37399 12 4PY -0.22840 -1.03144 0.43472 0.12617 -0.76337 13 4PZ -0.00001 -0.00005 0.00002 0.00000 -0.00006 14 5D 0 0.05822 0.03925 -0.16094 -0.08387 -0.05286 15 5D+1 -0.00003 -0.00002 0.00004 0.00003 0.00005 16 5D-1 0.00006 0.00003 -0.00003 0.00004 0.00008 17 5D+2 -0.98875 -0.54230 0.88501 -0.29718 -0.62234 18 5D-2 0.04895 -0.02511 0.09808 0.57795 1.04729 19 2 C 1S -0.02851 -0.02491 -0.01250 -0.00847 -0.00523 20 2S -0.05298 -0.03634 -0.01717 -0.01664 -0.01225 21 2PX -0.61585 -0.56123 0.40193 -0.02260 -0.22742 22 2PY 0.06473 -0.61835 -0.72519 0.03628 0.26179 23 2PZ -0.00002 -0.00005 -0.00003 0.00000 0.00001 24 3S 0.36730 0.02667 0.06436 0.17234 0.09883 25 3PX 2.41871 2.14177 -1.43697 0.32064 1.27870 26 3PY -0.06806 2.06672 2.69912 -0.08055 -1.21877 27 3PZ 0.00007 0.00018 0.00011 0.00001 -0.00003 28 4S 0.36102 3.24996 -0.67519 -0.29339 1.26499 29 4PX -0.01929 1.38868 0.22376 -0.13515 0.15467 30 4PY 0.14780 0.97021 -0.71574 0.02451 1.10470 31 4PZ 0.00001 0.00010 -0.00003 0.00000 0.00007 32 5D 0 -0.10152 -0.11333 -0.05052 -0.01469 -0.02850 33 5D+1 -0.00004 -0.00007 -0.00002 -0.00001 0.00001 34 5D-1 -0.00005 0.00000 0.00009 -0.00001 -0.00006 35 5D+2 0.40873 -0.48765 -1.42976 0.05949 0.86743 36 5D-2 -0.93511 -0.97109 0.32069 -0.18763 -0.36407 37 3 C 1S -0.02851 0.02491 0.01250 -0.00847 0.00523 38 2S -0.05298 0.03634 0.01717 -0.01664 0.01225 39 2PX -0.61586 0.56121 -0.40195 -0.02260 0.22742 40 2PY -0.06471 -0.61837 -0.72518 -0.03628 0.26179 41 2PZ -0.00003 -0.00001 -0.00005 0.00000 0.00002 42 3S 0.36730 -0.02667 -0.06436 0.17234 -0.09883 43 3PX 2.41873 -2.14168 1.43705 0.32065 -1.27873 44 3PY 0.06797 2.06678 2.69907 0.08055 -1.21873 45 3PZ 0.00009 0.00004 0.00019 0.00002 -0.00011 46 4S 0.36104 -3.24996 0.67520 -0.29338 -1.26500 47 4PX -0.01928 -1.38865 -0.22378 -0.13515 -0.15464 48 4PY -0.14781 0.97025 -0.71573 -0.02451 1.10471 49 4PZ -0.00001 0.00000 -0.00005 -0.00001 0.00005 50 5D 0 -0.10152 0.11333 0.05052 -0.01469 0.02850 51 5D+1 0.00007 -0.00004 0.00006 0.00001 -0.00005 52 5D-1 0.00002 -0.00007 -0.00007 0.00000 0.00003 53 5D+2 0.40878 0.48760 1.42978 0.05951 -0.86745 54 5D-2 0.93510 -0.97111 0.32060 0.18763 -0.36401 55 4 C 1S 0.02303 -0.00766 0.03779 -0.02079 0.01167 56 2S 0.03925 -0.00949 0.06412 -0.01903 0.00225 57 2PX -0.56607 0.35482 -0.32264 -0.14250 0.43715 58 2PY -0.37303 0.26828 -0.24269 0.31573 -0.24211 59 2PZ -0.00004 0.00003 -0.00002 0.00001 0.00000 60 3S -0.27041 -0.04989 -0.40948 0.02313 0.18622 61 3PX 2.16391 -1.27315 1.67567 0.59676 -1.92409 62 3PY 1.43756 -0.95102 1.24593 -1.13641 0.82367 63 3PZ 0.00015 -0.00010 0.00013 -0.00005 -0.00002 64 4S -0.55923 1.97095 -0.17425 0.53135 0.56503 65 4PX -0.08025 -0.53768 0.00026 -0.20591 0.37396 66 4PY 0.22841 -1.03143 0.43472 -0.12615 -0.76338 67 4PZ 0.00001 -0.00007 0.00002 -0.00002 -0.00003 68 5D 0 0.05822 -0.03925 0.16094 -0.08387 0.05285 69 5D+1 -0.00004 0.00002 -0.00003 -0.00004 0.00008 70 5D-1 0.00005 -0.00002 0.00004 0.00000 0.00000 71 5D+2 -0.98876 0.54229 -0.88500 -0.29722 0.62240 72 5D-2 -0.04888 -0.02514 0.09813 -0.57794 1.04725 73 5 N 1S 0.01343 0.00000 0.00000 0.01196 0.00000 74 2S 0.02594 0.00000 0.00000 0.01317 0.00000 75 2PX 0.02802 0.00000 -0.00001 -1.28265 -0.00002 76 2PY 0.00000 0.07553 -0.48494 0.00002 -1.15340 77 2PZ 0.00000 0.00000 -0.00003 -0.00008 -0.00007 78 3S -0.23472 0.00000 0.00000 0.08567 0.00000 79 3PX 0.05362 0.00000 0.00001 2.84308 0.00006 80 3PY 0.00000 -0.10094 0.68332 -0.00005 2.66709 81 3PZ 0.00001 0.00000 0.00004 0.00018 0.00015 82 4S 0.45244 0.00000 0.00000 -0.60301 -0.00001 83 4PX -0.38181 0.00000 -0.00001 0.36157 -0.00001 84 4PY 0.00001 -0.11742 -0.20423 0.00000 -0.63206 85 4PZ -0.00002 -0.00001 -0.00001 0.00002 -0.00004 86 5D 0 0.06359 0.00000 0.00000 0.05260 0.00000 87 5D+1 0.00000 0.00000 -0.00001 0.00008 -0.00006 88 5D-1 -0.00001 0.00000 0.00000 -0.00005 -0.00003 89 5D+2 0.06083 0.00000 0.00000 0.77374 -0.00003 90 5D-2 0.00000 0.01070 -0.11348 -0.00002 -0.97396 91 6 H 1S -0.03461 0.00000 0.00000 -0.58212 0.00000 92 2S 0.19630 0.00000 0.00000 -1.09480 -0.00001 93 3S 0.06780 0.00000 0.00000 0.21612 0.00000 94 4PX -0.04867 0.00000 0.00000 1.10230 0.00000 95 4PY 0.00000 0.01127 -0.00594 -0.00002 -0.04643 96 4PZ -0.00001 0.00000 0.00000 0.00010 0.00000 97 7 H 1S -0.39491 -0.18595 0.32424 0.10939 0.15294 98 2S -0.93667 -0.83700 0.88541 0.37029 -0.10960 99 3S 0.22300 -0.04340 -0.11198 -0.08717 -0.08013 100 4PX 0.35318 0.21940 -0.29615 -0.04463 0.06731 101 4PY -0.67437 -0.45417 0.54066 0.26810 0.11875 102 4PZ -0.00003 -0.00002 0.00003 0.00002 0.00001 103 8 H 1S 0.42656 0.53181 0.07155 0.06629 0.01596 104 2S 0.75828 1.57268 0.17758 0.08554 0.25262 105 3S -0.20505 -0.05657 -0.09912 -0.03127 0.10551 106 4PX 0.54945 0.87052 0.05790 0.06518 0.13250 107 4PY 0.39524 0.67413 0.15439 0.05259 -0.02827 108 4PZ 0.00004 0.00007 0.00001 0.00001 0.00000 109 9 H 1S 0.42656 -0.53181 -0.07155 0.06629 -0.01596 110 2S 0.75830 -1.57267 -0.17758 0.08554 -0.25262 111 3S -0.20505 0.05657 0.09912 -0.03127 -0.10551 112 4PX 0.54945 -0.87050 -0.05790 0.06518 -0.13250 113 4PY -0.39526 0.67416 0.15439 -0.05259 -0.02826 114 4PZ 0.00000 0.00000 0.00001 0.00000 -0.00001 115 10 H 1S -0.39491 0.18594 -0.32424 0.10939 -0.15294 116 2S -0.93668 0.83699 -0.88541 0.37029 0.10960 117 3S 0.22300 0.04340 0.11198 -0.08718 0.08013 118 4PX 0.35321 -0.21941 0.29617 -0.04464 -0.06730 119 4PY 0.67436 -0.45415 0.54065 -0.26810 0.11875 120 4PZ 0.00005 -0.00003 0.00004 -0.00001 0.00000 116 117 118 119 120 V V V V V Eigenvalues -- 23.65472 23.89256 24.13970 24.20519 35.57740 1 1 C 1S -0.99546 -1.17603 -1.04125 0.83466 0.00138 2 2S 1.08192 1.29084 1.15304 -0.92634 -0.00155 3 2PX 0.03530 0.01659 -0.04934 0.03960 -0.02659 4 2PY 0.00304 -0.00259 0.01616 -0.01690 -0.02318 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.30082 -0.45798 -0.39613 0.32724 -0.02981 7 3PX -0.14060 -0.01166 0.22056 -0.15325 0.07647 8 3PY 0.02650 0.01998 -0.05596 0.04324 0.04451 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 10 4S -0.22627 0.10002 0.02817 -0.34949 -0.22096 11 4PX 0.07997 -0.19027 -0.05823 0.17915 0.02545 12 4PY -0.20808 0.13315 0.05641 -0.27050 -0.18709 13 4PZ -0.00001 0.00000 0.00000 -0.00001 -0.00001 14 5D 0 0.04678 0.05095 0.10019 -0.08757 -0.00851 15 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 5D-1 -0.00001 -0.00001 0.00000 0.00000 0.00001 17 5D+2 0.09209 0.01375 -0.07184 0.04813 -0.02899 18 5D-2 -0.00572 0.02015 0.10219 -0.09597 0.07106 19 2 C 1S -1.03710 -0.83247 1.00007 -1.17806 0.00992 20 2S 1.12636 0.91238 -1.10649 1.30565 -0.01451 21 2PX -0.02711 -0.03916 -0.04630 0.04219 -0.00520 22 2PY -0.02183 0.05227 0.03634 0.02251 0.00645 23 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 3S -0.35772 -0.30515 0.40494 -0.44956 0.02969 25 3PX 0.12044 0.15736 0.20420 -0.16474 0.06388 26 3PY 0.10144 -0.19652 -0.11705 -0.01884 -0.01643 27 3PZ 0.00001 -0.00001 0.00000 -0.00001 0.00000 28 4S 0.24073 0.05602 -0.07165 0.57144 0.08231 29 4PX 0.12149 0.03202 -0.09031 0.38392 0.05003 30 4PY 0.05622 0.16480 -0.04614 0.24932 0.03712 31 4PZ 0.00001 0.00001 -0.00001 0.00003 0.00000 32 5D 0 0.02073 0.03744 -0.07572 0.12302 0.00259 33 5D+1 -0.00001 0.00000 0.00001 -0.00001 0.00000 34 5D-1 0.00000 -0.00001 0.00000 -0.00001 0.00000 35 5D+2 -0.02922 0.15251 0.13409 -0.04367 0.01569 36 5D-2 -0.06569 -0.06852 -0.04480 -0.01894 -0.02844 37 3 C 1S -1.03710 0.83246 1.00009 1.17804 0.00992 38 2S 1.12636 -0.91238 -1.10652 -1.30563 -0.01451 39 2PX -0.02711 0.03916 -0.04631 -0.04219 -0.00520 40 2PY 0.02183 0.05227 -0.03634 0.02251 -0.00645 41 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 3S -0.35772 0.30515 0.40495 0.44955 0.02969 43 3PX 0.12044 -0.15736 0.20421 0.16474 0.06388 44 3PY -0.10144 -0.19652 0.11704 -0.01884 0.01643 45 3PZ 0.00000 -0.00002 0.00001 0.00000 0.00000 46 4S 0.24073 -0.05602 -0.07167 -0.57144 0.08231 47 4PX 0.12149 -0.03202 -0.09032 -0.38391 0.05003 48 4PY -0.05622 0.16480 0.04615 0.24933 -0.03712 49 4PZ 0.00000 0.00001 0.00000 0.00000 0.00000 50 5D 0 0.02073 -0.03744 -0.07572 -0.12301 0.00259 51 5D+1 0.00000 -0.00001 0.00001 0.00001 0.00000 52 5D-1 0.00000 0.00001 0.00000 0.00001 0.00000 53 5D+2 -0.02922 -0.15251 0.13409 0.04367 0.01570 54 5D-2 0.06569 -0.06851 0.04479 -0.01895 0.02844 55 4 C 1S -0.99546 1.17602 -1.04127 -0.83464 0.00138 56 2S 1.08192 -1.29084 1.15306 0.92632 -0.00155 57 2PX 0.03530 -0.01659 -0.04934 -0.03960 -0.02659 58 2PY -0.00304 -0.00259 -0.01616 -0.01690 0.02318 59 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 3S -0.30082 0.45798 -0.39613 -0.32723 -0.02981 61 3PX -0.14060 0.01166 0.22057 0.15325 0.07647 62 3PY -0.02649 0.01998 0.05595 0.04324 -0.04451 63 3PZ -0.00001 0.00000 0.00001 0.00001 0.00000 64 4S -0.22627 -0.10002 0.02817 0.34949 -0.22095 65 4PX 0.07997 0.19027 -0.05824 -0.17916 0.02546 66 4PY 0.20807 0.13315 -0.05642 -0.27050 0.18708 67 4PZ 0.00001 0.00001 0.00000 -0.00002 0.00001 68 5D 0 0.04678 -0.05095 0.10020 0.08757 -0.00851 69 5D+1 0.00000 0.00000 -0.00001 -0.00001 0.00000 70 5D-1 -0.00001 0.00001 -0.00001 -0.00001 0.00000 71 5D+2 0.09209 -0.01374 -0.07185 -0.04814 -0.02899 72 5D-2 0.00571 0.02015 -0.10219 -0.09597 -0.07105 73 5 N 1S -0.01161 0.00000 0.00565 0.00000 -2.14907 74 2S 0.00701 0.00000 -0.00294 0.00000 2.28864 75 2PX 0.03751 0.00000 0.02802 0.00000 -0.00484 76 2PY 0.00000 0.04177 0.00000 -0.01643 0.00000 77 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 78 3S -0.05224 0.00000 -0.06527 0.00000 -0.49411 79 3PX -0.11316 0.00000 -0.04754 0.00000 -0.00035 80 3PY 0.00000 -0.08691 0.00000 0.00727 0.00000 81 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 4S 0.42851 0.00000 0.08685 0.00000 0.43970 83 4PX -0.24108 0.00000 -0.09056 0.00000 -0.28523 84 4PY 0.00000 -0.17025 0.00000 0.01424 0.00000 85 4PZ -0.00001 -0.00001 -0.00001 0.00000 -0.00002 86 5D 0 -0.05596 0.00000 -0.03805 0.00000 0.04774 87 5D+1 0.00000 0.00000 0.00000 0.00000 -0.00001 88 5D-1 0.00001 0.00000 0.00000 0.00000 0.00000 89 5D+2 -0.04372 0.00000 0.00282 0.00000 -0.03017 90 5D-2 0.00000 0.08070 0.00000 -0.03078 0.00000 91 6 H 1S 0.00967 0.00000 -0.00722 0.00000 -0.00120 92 2S 0.08306 0.00000 0.05913 0.00000 0.21725 93 3S 0.01977 0.00000 0.00875 0.00000 -0.00302 94 4PX -0.03287 0.00000 -0.01706 0.00000 -0.13006 95 4PY 0.00000 0.01128 0.00000 0.00657 0.00000 96 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 97 7 H 1S 0.02042 -0.01121 -0.00495 0.00694 0.01435 98 2S 0.11563 0.23334 0.11918 -0.16096 -0.01921 99 3S -0.10529 0.00613 -0.00362 -0.05181 -0.03772 100 4PX -0.05127 -0.04060 -0.01490 0.01241 0.00844 101 4PY 0.10446 0.11309 0.07602 -0.07307 0.01994 102 4PZ 0.00000 0.00001 0.00000 0.00000 0.00000 103 8 H 1S 0.01084 -0.00704 0.01319 -0.01384 0.00689 104 2S 0.22797 0.15577 -0.12792 0.20944 0.03008 105 3S -0.04404 -0.00350 0.00096 0.06959 0.00531 106 4PX 0.11332 0.07933 -0.04876 0.07260 0.01224 107 4PY 0.08762 0.03155 -0.05699 0.05553 0.00769 108 4PZ 0.00001 0.00000 -0.00001 0.00001 0.00000 109 9 H 1S 0.01084 0.00704 0.01319 0.01384 0.00689 110 2S 0.22797 -0.15577 -0.12793 -0.20943 0.03008 111 3S -0.04404 0.00350 0.00095 -0.06959 0.00531 112 4PX 0.11332 -0.07933 -0.04876 -0.07259 0.01224 113 4PY -0.08762 0.03155 0.05700 0.05553 -0.00769 114 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 10 H 1S 0.02042 0.01121 -0.00495 -0.00694 0.01435 116 2S 0.11564 -0.23334 0.11918 0.16096 -0.01921 117 3S -0.10529 -0.00613 -0.00362 0.05181 -0.03772 118 4PX -0.05128 0.04061 -0.01490 -0.01242 0.00844 119 4PY -0.10446 0.11309 -0.07603 -0.07307 -0.01994 120 4PZ -0.00001 0.00001 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 C 1S 0.65825 2 2S 0.55962 0.48843 3 2PX 0.00431 0.00625 0.08713 4 2PY 0.00218 0.00333 -0.00950 0.08171 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.08132 6 3S -0.08136 -0.14207 -0.01600 -0.00592 0.00000 7 3PX 0.00193 0.00473 0.12223 -0.01074 0.00000 8 3PY 0.00170 0.00289 -0.01050 0.11262 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.12224 10 4S -0.05924 -0.08896 -0.02211 -0.03306 0.00000 11 4PX 0.00662 0.00796 0.06075 -0.01183 0.00000 12 4PY 0.00444 0.00803 -0.01331 0.04505 0.00000 13 4PZ 0.00000 0.00000 0.00000 -0.00001 0.12214 14 5D 0 0.00094 0.00320 -0.00101 -0.00177 0.00000 15 5D+1 0.00000 0.00000 0.00000 0.00000 -0.00203 16 5D-1 0.00000 0.00000 0.00000 0.00000 0.00604 17 5D+2 0.00029 0.00043 -0.00674 0.00030 0.00000 18 5D-2 -0.00093 -0.00005 0.00840 0.00925 0.00000 19 2 C 1S 0.00579 0.00931 0.01813 -0.00495 0.00000 20 2S 0.00926 0.01431 0.02888 -0.00801 0.00000 21 2PX -0.01902 -0.03066 -0.06173 0.01641 0.00000 22 2PY 0.00701 0.01111 0.02688 -0.00043 0.00000 23 2PZ 0.00000 0.00000 0.00000 0.00000 0.05279 24 3S -0.02391 -0.03601 -0.08012 0.02231 0.00000 25 3PX -0.03315 -0.04849 -0.08510 0.02405 0.00000 26 3PY 0.01292 0.01892 0.03916 -0.00167 0.00000 27 3PZ 0.00000 0.00000 0.00000 0.00000 0.07945 28 4S -0.00236 -0.00542 -0.02504 0.02066 0.00000 29 4PX -0.00882 -0.01550 -0.03936 0.01086 0.00000 30 4PY 0.00250 0.00407 0.02307 0.00213 0.00000 31 4PZ 0.00000 0.00000 0.00000 0.00000 0.07238 32 5D 0 0.00211 0.00256 0.00212 -0.00141 0.00000 33 5D+1 0.00000 0.00000 0.00000 0.00000 0.00860 34 5D-1 0.00000 0.00000 0.00000 0.00000 -0.00389 35 5D+2 -0.00497 -0.00612 -0.00591 0.00690 0.00000 36 5D-2 0.00384 0.00514 0.00481 0.00394 0.00000 37 3 C 1S -0.00156 -0.00239 -0.00270 0.00294 0.00000 38 2S -0.00239 -0.00375 -0.00422 0.00476 0.00000 39 2PX 0.00275 0.00444 -0.00060 -0.00457 0.00000 40 2PY -0.00296 -0.00460 -0.01111 0.00158 0.00000 41 2PZ 0.00000 0.00000 0.00000 0.00000 -0.01438 42 3S 0.00699 0.01118 0.01317 -0.01473 0.00000 43 3PX 0.00326 0.00534 -0.00152 -0.00679 0.00000 44 3PY -0.00252 -0.00481 -0.01366 0.00190 0.00000 45 3PZ 0.00000 0.00000 0.00000 0.00000 -0.02081 46 4S -0.00514 -0.00401 -0.00733 -0.02413 0.00000 47 4PX -0.00188 -0.00081 -0.00946 -0.00217 0.00000 48 4PY -0.00350 -0.00564 -0.01337 0.00776 0.00000 49 4PZ 0.00000 0.00000 0.00000 0.00000 -0.03059 50 5D 0 0.00029 0.00045 0.00077 -0.00082 0.00000 51 5D+1 0.00000 0.00000 0.00000 0.00000 -0.00302 52 5D-1 0.00000 0.00000 0.00000 0.00000 -0.00723 53 5D+2 0.00142 0.00177 0.00117 -0.00238 0.00000 54 5D-2 0.00148 0.00259 0.00698 -0.00118 0.00000 55 4 C 1S -0.00163 -0.00247 -0.00110 0.00431 0.00000 56 2S -0.00247 -0.00384 -0.00184 0.00695 0.00000 57 2PX -0.00110 -0.00184 -0.00526 -0.00226 0.00000 58 2PY -0.00431 -0.00695 0.00226 0.01155 0.00000 59 2PZ 0.00000 0.00000 0.00000 0.00000 -0.03484 60 3S 0.00660 0.01091 0.00598 -0.02262 0.00000 61 3PX -0.00095 -0.00178 -0.00526 -0.00488 0.00000 62 3PY -0.00644 -0.00999 0.00047 0.01640 0.00000 63 3PZ 0.00000 0.00000 0.00000 0.00000 -0.05170 64 4S 0.01477 0.01887 0.03802 -0.02630 0.00000 65 4PX -0.00921 -0.01153 -0.00791 -0.00402 0.00000 66 4PY -0.01352 -0.01718 -0.00855 0.01806 0.00001 67 4PZ 0.00000 0.00000 0.00000 0.00001 -0.07446 68 5D 0 -0.00001 0.00009 0.00048 -0.00080 0.00000 69 5D+1 0.00000 0.00000 0.00000 0.00000 0.00217 70 5D-1 0.00000 0.00000 0.00000 0.00000 -0.00290 71 5D+2 0.00111 0.00194 -0.00370 -0.00589 0.00000 72 5D-2 -0.00046 -0.00061 0.00167 0.00188 0.00000 73 5 N 1S 0.00394 0.00598 -0.00996 -0.01325 0.00000 74 2S 0.00608 0.00919 -0.01611 -0.02122 0.00000 75 2PX 0.00933 0.01471 -0.02102 -0.02860 0.00000 76 2PY 0.01491 0.02320 -0.03911 -0.04585 -0.00001 77 2PZ 0.00000 0.00000 0.00000 -0.00001 0.03512 78 3S -0.01462 -0.02254 0.04822 0.06047 0.00000 79 3PX 0.01515 0.02288 -0.02937 -0.04193 -0.00001 80 3PY 0.02307 0.03539 -0.05665 -0.06763 -0.00001 81 3PZ 0.00000 0.00000 -0.00001 -0.00001 0.05303 82 4S -0.01164 -0.01398 0.02658 0.05641 0.00000 83 4PX 0.01266 0.01694 -0.01222 -0.03165 0.00000 84 4PY 0.01295 0.01834 -0.04637 -0.04279 -0.00001 85 4PZ 0.00000 0.00000 0.00000 -0.00001 0.04422 86 5D 0 0.00167 0.00208 -0.00035 -0.00132 0.00000 87 5D+1 0.00000 0.00000 0.00000 0.00000 -0.00256 88 5D-1 0.00000 0.00000 0.00000 0.00000 -0.00840 89 5D+2 0.00118 0.00171 -0.00599 0.00221 0.00000 90 5D-2 -0.00303 -0.00425 -0.00025 0.00554 0.00000 91 6 H 1S 0.00457 0.00719 -0.01307 -0.00873 0.00000 92 2S 0.00376 0.00703 -0.02812 -0.00888 0.00000 93 3S 0.00155 0.00268 -0.01751 -0.00399 0.00000 94 4PX 0.00014 -0.00002 0.00010 0.00033 0.00000 95 4PY 0.00057 0.00098 -0.00280 -0.00315 0.00000 96 4PZ 0.00000 0.00000 0.00000 0.00000 0.00278 97 7 H 1S -0.02205 -0.03442 0.03091 -0.06720 0.00000 98 2S -0.03231 -0.04644 0.04458 -0.09733 0.00000 99 3S -0.00227 -0.00459 0.02024 -0.04055 0.00000 100 4PX 0.00254 0.00330 0.00258 0.00412 0.00000 101 4PY -0.00601 -0.00723 0.00540 -0.00695 0.00000 102 4PZ 0.00000 0.00000 0.00000 0.00000 0.00721 103 8 H 1S 0.00487 0.00807 0.01169 -0.00198 0.00000 104 2S 0.00669 0.01167 0.02044 -0.00139 0.00000 105 3S 0.00612 0.00915 0.01722 0.00181 0.00000 106 4PX -0.00112 -0.00127 -0.00222 -0.00040 0.00000 107 4PY 0.00065 0.00119 0.00304 -0.00163 0.00000 108 4PZ 0.00000 0.00000 0.00000 0.00000 0.00466 109 9 H 1S -0.00278 -0.00437 -0.00664 0.00238 0.00000 110 2S -0.00499 -0.00756 -0.01329 0.00643 0.00000 111 3S -0.00367 -0.00568 -0.01357 0.00530 0.00000 112 4PX -0.00005 0.00004 0.00027 -0.00001 0.00000 113 4PY 0.00026 0.00026 -0.00078 -0.00024 0.00000 114 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00163 115 10 H 1S -0.00306 -0.00473 0.00336 0.00745 0.00000 116 2S -0.00147 -0.00384 0.00666 0.01404 0.00000 117 3S 0.00076 -0.00013 0.00524 0.01038 0.00000 118 4PX -0.00004 -0.00008 -0.00011 0.00009 0.00000 119 4PY -0.00009 0.00001 0.00014 0.00023 0.00000 120 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00347 6 7 8 9 10 6 3S 0.43039 7 3PX -0.01862 0.17178 8 3PY -0.00459 -0.01107 0.15544 9 3PZ 0.00000 0.00000 0.00000 0.18383 10 4S 0.23068 -0.02833 -0.04307 0.00000 0.17178 11 4PX -0.01506 0.08443 -0.01474 0.00000 -0.02372 12 4PY -0.02255 -0.01677 0.06187 -0.00001 -0.01401 13 4PZ 0.00000 0.00000 -0.00001 0.18337 0.00000 14 5D 0 -0.01392 -0.00153 -0.00260 0.00000 -0.00497 15 5D+1 0.00000 0.00000 0.00000 -0.00336 0.00000 16 5D-1 0.00000 0.00000 0.00000 0.00903 0.00000 17 5D+2 -0.00098 -0.00950 0.00002 0.00000 -0.00048 18 5D-2 -0.00388 0.01233 0.01297 0.00000 -0.00707 19 2 C 1S -0.02462 0.03090 -0.00791 0.00000 0.00578 20 2S -0.03681 0.04536 -0.01165 0.00000 0.00345 21 2PX 0.08713 -0.08541 0.02157 0.00000 0.05907 22 2PY -0.03096 0.03649 0.00070 0.00000 -0.02200 23 2PZ 0.00000 0.00000 0.00000 0.08106 0.00000 24 3S 0.09167 -0.11407 0.02911 0.00000 0.00817 25 3PX 0.12296 -0.11760 0.03171 -0.00001 0.08184 26 3PY -0.04805 0.05305 -0.00056 -0.00001 -0.03466 27 3PZ 0.00000 0.00000 -0.00001 0.12199 0.00000 28 4S 0.01903 -0.03662 0.02728 0.00000 -0.03528 29 4PX 0.04780 -0.05487 0.01393 -0.00001 0.02699 30 4PY -0.01160 0.03179 0.00420 -0.00001 -0.01076 31 4PZ 0.00000 0.00000 -0.00001 0.11131 0.00000 32 5D 0 -0.00459 0.00303 -0.00189 0.00000 -0.00011 33 5D+1 0.00000 0.00000 0.00000 0.01296 0.00000 34 5D-1 0.00000 0.00000 0.00000 -0.00563 0.00000 35 5D+2 0.01191 -0.00776 0.00945 0.00000 0.00644 36 5D-2 -0.01138 0.00655 0.00524 0.00000 -0.01408 37 3 C 1S 0.00676 -0.00124 0.00444 0.00000 0.00799 38 2S 0.01100 -0.00296 0.00703 0.00000 0.01345 39 2PX -0.01413 -0.00308 -0.00870 0.00000 -0.04813 40 2PY 0.01346 -0.01441 0.00124 0.00000 0.02090 41 2PZ 0.00000 0.00000 0.00000 -0.01952 0.00000 42 3S -0.03357 0.01352 -0.02120 0.00000 -0.04105 43 3PX -0.01759 -0.00520 -0.01266 0.00000 -0.06525 44 3PY 0.01712 -0.01753 0.00129 0.00000 0.02717 45 3PZ 0.00000 0.00000 0.00000 -0.02814 0.00000 46 4S -0.00309 -0.01287 -0.03333 0.00000 0.01052 47 4PX -0.00536 -0.01470 -0.00477 0.00000 -0.02740 48 4PY 0.01678 -0.01774 0.00977 0.00000 0.01495 49 4PZ 0.00000 0.00000 0.00000 -0.04288 0.00000 50 5D 0 -0.00114 0.00120 -0.00111 0.00000 0.00080 51 5D+1 0.00000 0.00000 0.00000 -0.00444 0.00000 52 5D-1 0.00000 0.00000 0.00000 -0.01102 0.00000 53 5D+2 -0.00368 0.00152 -0.00346 0.00000 -0.00294 54 5D-2 -0.00796 0.00962 -0.00168 0.00000 -0.00865 55 4 C 1S 0.00660 -0.00095 0.00644 0.00000 0.01477 56 2S 0.01091 -0.00178 0.00999 0.00000 0.01887 57 2PX 0.00598 -0.00526 -0.00047 0.00000 0.03802 58 2PY 0.02262 0.00488 0.01640 0.00000 0.02630 59 2PZ 0.00000 0.00000 0.00000 -0.05170 0.00000 60 3S -0.03379 0.00644 -0.03123 0.00000 -0.03888 61 3PX 0.00644 -0.00442 -0.00298 0.00000 0.05198 62 3PY 0.03123 0.00299 0.02309 0.00001 0.03622 63 3PZ 0.00000 0.00000 0.00001 -0.07663 0.00000 64 4S -0.03888 0.05198 -0.03622 0.00000 -0.03324 65 4PX 0.02303 -0.00980 -0.00357 0.00000 0.03998 66 4PY 0.03622 -0.01056 0.02551 0.00001 0.02306 67 4PZ 0.00000 0.00000 0.00001 -0.11102 0.00000 68 5D 0 -0.00043 0.00069 -0.00117 0.00000 0.00112 69 5D+1 0.00000 0.00000 0.00000 0.00293 0.00000 70 5D-1 0.00000 0.00000 0.00000 -0.00433 0.00000 71 5D+2 -0.00605 -0.00555 -0.00852 0.00000 -0.00154 72 5D-2 0.00157 0.00207 0.00236 0.00000 -0.00386 73 5 N 1S -0.01419 -0.01666 -0.02033 0.00000 0.01120 74 2S -0.02210 -0.02563 -0.03173 0.00000 0.01379 75 2PX -0.04105 -0.03075 -0.04145 -0.00001 -0.01616 76 2PY -0.06527 -0.05681 -0.06390 -0.00001 -0.00439 77 2PZ -0.00001 -0.00001 -0.00001 0.05106 0.00000 78 3S 0.05661 0.07239 0.08782 0.00001 -0.02694 79 3PX -0.06069 -0.04302 -0.06069 -0.00001 -0.02349 80 3PY -0.09787 -0.08237 -0.09427 -0.00001 -0.00813 81 3PZ -0.00001 -0.00001 -0.00001 0.07720 0.00000 82 4S 0.02264 0.04071 0.08042 0.00000 -0.03452 83 4PX -0.03764 -0.01812 -0.04509 -0.00001 -0.00733 84 4PY -0.04621 -0.06651 -0.05949 -0.00001 0.01158 85 4PZ 0.00000 -0.00001 -0.00001 0.06334 0.00000 86 5D 0 -0.00386 -0.00055 -0.00190 0.00000 0.00000 87 5D+1 0.00000 0.00000 0.00000 -0.00391 0.00000 88 5D-1 0.00000 0.00000 0.00000 -0.01258 0.00000 89 5D+2 -0.00425 -0.00854 0.00263 0.00000 -0.00516 90 5D-2 0.01039 0.00000 0.00775 0.00000 0.00493 91 6 H 1S -0.02095 -0.01859 -0.01313 0.00000 -0.02029 92 2S -0.02425 -0.04024 -0.01435 0.00000 -0.02853 93 3S -0.00844 -0.02518 -0.00677 0.00000 -0.00921 94 4PX 0.00102 0.00007 0.00045 0.00000 0.00249 95 4PY -0.00312 -0.00404 -0.00437 0.00000 0.00062 96 4PZ 0.00000 0.00000 0.00000 0.00399 0.00000 97 7 H 1S 0.09057 0.04208 -0.09096 0.00000 0.06678 98 2S 0.10967 0.06053 -0.13191 -0.00001 0.08636 99 3S 0.01397 0.02721 -0.05510 0.00000 0.01935 100 4PX -0.00676 0.00368 0.00572 0.00000 -0.00574 101 4PY 0.01268 0.00754 -0.00933 0.00000 0.00825 102 4PZ 0.00000 0.00000 0.00000 0.01084 0.00000 103 8 H 1S -0.02423 0.01579 -0.00312 0.00000 -0.03199 104 2S -0.03674 0.02777 -0.00245 0.00000 -0.04890 105 3S -0.02402 0.02384 0.00221 0.00000 -0.02876 106 4PX 0.00187 -0.00313 -0.00062 0.00000 0.00046 107 4PY -0.00388 0.00409 -0.00217 0.00000 -0.00350 108 4PZ 0.00000 0.00000 0.00000 0.00715 0.00000 109 9 H 1S 0.01302 -0.00825 0.00418 0.00000 0.03647 110 2S 0.02143 -0.01690 0.01013 0.00000 0.05388 111 3S 0.01615 -0.01781 0.00786 0.00000 0.03097 112 4PX -0.00040 0.00040 -0.00002 0.00000 0.00133 113 4PY -0.00031 -0.00115 -0.00051 0.00000 -0.00254 114 4PZ 0.00000 0.00000 0.00000 -0.00226 0.00000 115 10 H 1S 0.01484 0.00631 0.01155 0.00000 0.02183 116 2S 0.01847 0.01174 0.02121 0.00000 0.02962 117 3S 0.00604 0.00850 0.01517 0.00000 0.01076 118 4PX 0.00022 -0.00013 0.00020 0.00000 0.00052 119 4PY -0.00071 -0.00002 0.00014 0.00000 -0.00343 120 4PZ 0.00000 0.00000 0.00000 -0.00516 0.00000 11 12 13 14 15 11 4PX 0.04828 12 4PY -0.01536 0.03344 13 4PZ 0.00000 -0.00001 0.19083 14 5D 0 -0.00079 0.00061 0.00000 0.00064 15 5D+1 0.00000 0.00000 -0.00344 0.00000 0.00164 16 5D-1 0.00000 0.00000 0.00725 0.00000 0.00045 17 5D+2 -0.00447 0.00179 0.00000 0.00030 0.00000 18 5D-2 0.00360 0.00524 0.00000 -0.00017 0.00000 19 2 C 1S 0.00468 0.00551 0.00000 0.00197 0.00000 20 2S 0.00903 0.00444 0.00000 0.00240 0.00000 21 2PX -0.04630 0.01087 0.00000 -0.00189 0.00000 22 2PY 0.02838 -0.00790 0.00000 -0.00033 0.00000 23 2PZ 0.00000 0.00000 0.07634 0.00000 -0.00913 24 3S -0.03021 0.00144 0.00000 -0.00424 0.00000 25 3PX -0.06394 0.01544 -0.00001 -0.00273 0.00000 26 3PY 0.04146 -0.01206 -0.00001 -0.00037 0.00000 27 3PZ 0.00000 -0.00001 0.11460 0.00000 -0.01365 28 4S 0.00312 0.00231 0.00000 -0.00208 0.00000 29 4PX -0.02765 0.00536 -0.00001 -0.00115 0.00000 30 4PY 0.02371 -0.00419 -0.00001 -0.00063 0.00000 31 4PZ 0.00000 0.00000 0.10825 0.00000 -0.01410 32 5D 0 0.00063 0.00019 0.00000 0.00026 0.00000 33 5D+1 0.00000 0.00000 0.01269 0.00000 -0.00031 34 5D-1 0.00000 0.00000 -0.00772 0.00000 -0.00059 35 5D+2 -0.00593 0.00502 0.00000 -0.00030 0.00000 36 5D-2 0.00483 0.00045 0.00000 0.00001 0.00000 37 3 C 1S -0.00517 0.00747 0.00000 0.00020 0.00000 38 2S -0.00764 0.01134 0.00000 0.00036 0.00000 39 2PX 0.01172 -0.01751 0.00000 -0.00069 0.00000 40 2PY -0.02256 0.00850 0.00000 0.00088 0.00000 41 2PZ 0.00000 0.00000 -0.03735 0.00000 -0.00670 42 3S 0.02086 -0.03030 0.00000 -0.00102 0.00000 43 3PX 0.01544 -0.02479 0.00000 -0.00102 0.00000 44 3PY -0.03018 0.01126 0.00000 0.00123 0.00000 45 3PZ 0.00000 0.00000 -0.05508 0.00000 -0.01002 46 4S -0.00366 -0.02139 0.00000 -0.00014 0.00000 47 4PX 0.00118 -0.01034 0.00000 -0.00043 0.00000 48 4PY -0.02028 0.01022 0.00000 0.00037 0.00000 49 4PZ 0.00000 0.00001 -0.06603 0.00000 -0.01037 50 5D 0 0.00009 0.00058 0.00000 0.00016 0.00000 51 5D+1 0.00000 0.00000 -0.00697 0.00000 0.00011 52 5D-1 0.00000 0.00000 -0.01110 0.00000 0.00099 53 5D+2 -0.00030 -0.00222 0.00000 0.00009 0.00000 54 5D-2 0.00649 -0.00152 0.00000 0.00015 0.00000 55 4 C 1S -0.00921 0.01353 0.00000 -0.00001 0.00000 56 2S -0.01153 0.01718 0.00000 0.00009 0.00000 57 2PX -0.00791 0.00855 0.00000 0.00048 0.00000 58 2PY 0.00402 0.01806 0.00001 0.00080 0.00000 59 2PZ 0.00000 0.00001 -0.07446 0.00000 0.00217 60 3S 0.02302 -0.03622 0.00000 -0.00043 0.00000 61 3PX -0.00980 0.01056 0.00000 0.00069 0.00000 62 3PY 0.00358 0.02551 0.00001 0.00117 0.00000 63 3PZ 0.00000 0.00001 -0.11102 0.00000 0.00293 64 4S 0.03997 -0.02306 0.00000 0.00112 0.00000 65 4PX -0.00651 0.00362 0.00000 -0.00016 0.00000 66 4PY -0.00362 0.01298 0.00001 -0.00084 0.00000 67 4PZ 0.00000 0.00001 -0.14192 0.00000 0.00366 68 5D 0 -0.00016 0.00084 0.00000 0.00017 0.00000 69 5D+1 0.00000 0.00000 0.00366 0.00000 0.00149 70 5D-1 0.00000 0.00000 -0.00194 0.00000 -0.00056 71 5D+2 -0.00268 -0.00253 0.00000 0.00047 0.00000 72 5D-2 0.00436 0.00000 0.00000 -0.00011 0.00000 73 5 N 1S -0.00361 0.00335 0.00000 0.00197 0.00000 74 2S -0.00524 0.00187 0.00000 0.00294 0.00000 75 2PX -0.01199 -0.00874 0.00000 0.00299 0.00000 76 2PY -0.02529 -0.02270 0.00000 0.00323 0.00000 77 2PZ 0.00000 -0.00001 0.03632 0.00000 0.01116 78 3S 0.01377 0.00669 0.00000 -0.00751 0.00000 79 3PX -0.01661 -0.01271 -0.00001 0.00439 0.00000 80 3PY -0.03639 -0.03371 -0.00001 0.00478 0.00000 81 3PZ 0.00000 -0.00001 0.05482 0.00000 0.01632 82 4S 0.00146 0.01278 0.00000 -0.00508 0.00000 83 4PX -0.00706 -0.00840 0.00000 0.00309 0.00000 84 4PY -0.03229 -0.01907 0.00000 0.00285 0.00000 85 4PZ 0.00000 -0.00001 0.04584 0.00000 0.01869 86 5D 0 -0.00027 0.00046 0.00000 0.00029 0.00000 87 5D+1 0.00000 0.00000 -0.00262 0.00000 0.00012 88 5D-1 0.00000 0.00000 -0.01422 0.00000 0.00030 89 5D+2 -0.00425 0.00108 0.00000 0.00012 0.00000 90 5D-2 -0.00082 0.00372 0.00000 -0.00034 0.00000 91 6 H 1S -0.01014 -0.00509 0.00000 0.00086 0.00000 92 2S -0.01838 -0.00657 0.00000 0.00103 0.00000 93 3S -0.01048 -0.00205 0.00000 0.00062 0.00000 94 4PX 0.00046 0.00076 0.00000 0.00005 0.00000 95 4PY -0.00192 -0.00152 0.00000 0.00019 0.00000 96 4PZ 0.00000 0.00000 0.00288 0.00000 0.00115 97 7 H 1S 0.02557 -0.04491 0.00000 -0.00205 0.00000 98 2S 0.03681 -0.06380 0.00000 -0.00225 0.00000 99 3S 0.01710 -0.02558 0.00000 -0.00001 0.00000 100 4PX 0.00169 0.00213 0.00000 0.00004 0.00000 101 4PY 0.00388 -0.00476 0.00000 -0.00033 0.00000 102 4PZ 0.00000 0.00000 0.01096 0.00000 -0.00021 103 8 H 1S 0.01142 -0.00207 0.00000 0.00032 0.00000 104 2S 0.01837 -0.00310 0.00000 0.00038 0.00000 105 3S 0.01262 -0.00078 0.00000 0.00025 0.00000 106 4PX -0.00158 0.00013 0.00000 -0.00001 0.00000 107 4PY 0.00301 -0.00136 0.00000 0.00004 0.00000 108 4PZ 0.00000 0.00000 0.00686 0.00000 -0.00082 109 9 H 1S -0.01821 0.01014 0.00000 0.00052 0.00000 110 2S -0.02915 0.01657 0.00000 0.00065 0.00000 111 3S -0.01981 0.01048 0.00000 0.00026 0.00000 112 4PX -0.00098 0.00050 0.00000 0.00008 0.00000 113 4PY -0.00006 -0.00074 0.00000 -0.00002 0.00000 114 4PZ 0.00000 0.00000 -0.00378 0.00000 -0.00060 115 10 H 1S 0.00796 0.00976 0.00000 0.00033 0.00000 116 2S 0.01192 0.01702 0.00000 0.00056 0.00000 117 3S 0.00601 0.01079 0.00000 0.00021 0.00000 118 4PX -0.00053 -0.00005 0.00000 -0.00007 0.00000 119 4PY -0.00011 -0.00081 0.00000 -0.00012 0.00000 120 4PZ 0.00000 0.00000 -0.00713 0.00000 0.00018 16 17 18 19 20 16 5D-1 0.00106 17 5D+2 0.00000 0.00185 18 5D-2 0.00000 -0.00010 0.00362 19 2 C 1S 0.00000 -0.00412 0.00374 0.65828 20 2S 0.00000 -0.00534 0.00478 0.55966 0.48846 21 2PX 0.00000 0.00248 -0.00832 -0.00058 -0.00067 22 2PY 0.00000 -0.00499 -0.00710 -0.00029 -0.00043 23 2PZ 0.00209 0.00000 0.00000 0.00000 0.00000 24 3S 0.00000 0.01107 -0.00991 -0.07952 -0.13944 25 3PX 0.00000 0.00349 -0.01108 0.00025 -0.00019 26 3PY 0.00000 -0.00692 -0.00996 -0.00111 -0.00161 27 3PZ 0.00323 0.00000 0.00000 0.00000 0.00000 28 4S 0.00000 0.00816 -0.00120 -0.07646 -0.10772 29 4PX 0.00000 0.00224 -0.00554 -0.00845 -0.00755 30 4PY 0.00000 -0.00366 -0.00469 -0.00712 -0.00691 31 4PZ 0.00153 0.00000 0.00000 0.00000 0.00000 32 5D 0 0.00000 -0.00014 0.00025 0.00081 0.00293 33 5D+1 0.00066 0.00000 0.00000 0.00000 0.00000 34 5D-1 -0.00008 0.00000 0.00000 0.00000 0.00000 35 5D+2 0.00000 0.00059 0.00114 0.00032 -0.00004 36 5D-2 0.00000 0.00001 0.00125 0.00028 -0.00033 37 3 C 1S 0.00000 -0.00025 0.00241 0.00497 0.00783 38 2S 0.00000 0.00009 0.00371 0.00783 0.01203 39 2PX 0.00000 0.00124 -0.00111 0.00154 0.00234 40 2PY 0.00000 0.00260 0.00736 0.01803 0.02878 41 2PZ 0.00027 0.00000 0.00000 0.00000 0.00000 42 3S 0.00000 -0.00165 -0.00987 -0.02005 -0.03028 43 3PX 0.00000 0.00160 -0.00156 0.00241 0.00379 44 3PY 0.00000 0.00341 0.01065 0.03027 0.04527 45 3PZ 0.00052 0.00000 0.00000 0.00000 0.00000 46 4S 0.00000 -0.00168 -0.01074 0.00007 -0.00395 47 4PX 0.00000 0.00150 -0.00224 0.00274 0.00204 48 4PY 0.00000 0.00312 0.00617 0.00604 0.01219 49 4PZ -0.00125 0.00000 0.00000 0.00000 0.00000 50 5D 0 0.00000 0.00014 0.00034 0.00185 0.00237 51 5D+1 0.00035 0.00000 0.00000 0.00000 0.00000 52 5D-1 -0.00022 0.00000 0.00000 0.00000 0.00000 53 5D+2 0.00000 -0.00044 0.00070 0.00520 0.00694 54 5D-2 0.00000 0.00025 0.00109 0.00053 0.00049 55 4 C 1S 0.00000 0.00111 0.00046 -0.00156 -0.00239 56 2S 0.00000 0.00194 0.00061 -0.00239 -0.00375 57 2PX 0.00000 -0.00370 -0.00167 -0.00270 -0.00422 58 2PY 0.00000 0.00589 0.00188 -0.00294 -0.00476 59 2PZ 0.00290 0.00000 0.00000 0.00000 0.00000 60 3S 0.00000 -0.00605 -0.00157 0.00676 0.01100 61 3PX 0.00000 -0.00555 -0.00207 -0.00124 -0.00296 62 3PY 0.00000 0.00852 0.00236 -0.00444 -0.00703 63 3PZ 0.00433 0.00000 0.00000 0.00000 0.00000 64 4S 0.00000 -0.00154 0.00386 0.00799 0.01345 65 4PX 0.00000 -0.00268 -0.00436 -0.00517 -0.00764 66 4PY 0.00000 0.00253 0.00000 -0.00747 -0.01134 67 4PZ 0.00194 0.00000 0.00000 0.00000 0.00000 68 5D 0 0.00000 0.00047 0.00011 0.00020 0.00036 69 5D+1 0.00056 0.00000 0.00000 0.00000 0.00000 70 5D-1 -0.00097 0.00000 0.00000 0.00000 0.00000 71 5D+2 0.00000 0.00112 -0.00074 -0.00025 0.00009 72 5D-2 0.00000 0.00074 -0.00077 -0.00241 -0.00371 73 5 N 1S 0.00000 0.00214 -0.00604 -0.00166 -0.00251 74 2S 0.00000 0.00305 -0.00874 -0.00266 -0.00410 75 2PX 0.00000 0.01041 -0.00397 -0.00444 -0.00709 76 2PY 0.00000 -0.00254 -0.01049 -0.00066 -0.00102 77 2PZ 0.01024 0.00000 0.00000 0.00000 0.00000 78 3S 0.00000 -0.00763 0.02245 0.00894 0.01383 79 3PX 0.00000 0.01500 -0.00576 -0.00589 -0.00960 80 3PY 0.00000 -0.00377 -0.01532 -0.00043 -0.00094 81 3PZ 0.01529 0.00000 0.00000 0.00000 0.00000 82 4S 0.00000 -0.00508 0.01813 0.00014 0.00303 83 4PX 0.00000 0.00898 -0.00299 0.00007 -0.00133 84 4PY 0.00000 -0.00224 -0.01124 -0.00028 -0.00149 85 4PZ 0.01436 0.00000 0.00000 0.00000 0.00000 86 5D 0 0.00000 0.00016 -0.00020 0.00053 0.00071 87 5D+1 -0.00045 0.00000 0.00000 0.00000 0.00000 88 5D-1 -0.00023 0.00000 0.00000 0.00000 0.00000 89 5D+2 0.00000 0.00096 -0.00018 -0.00079 -0.00146 90 5D-2 0.00000 0.00042 0.00064 -0.00103 -0.00149 91 6 H 1S 0.00000 0.00716 0.00046 -0.00308 -0.00488 92 2S 0.00000 0.00982 -0.00179 -0.00660 -0.01029 93 3S 0.00000 0.00412 -0.00219 -0.00354 -0.00540 94 4PX 0.00000 -0.00065 -0.00043 0.00018 0.00025 95 4PY 0.00000 -0.00017 -0.00075 -0.00023 -0.00023 96 4PZ 0.00090 0.00000 0.00000 0.00000 0.00000 97 7 H 1S 0.00000 -0.00337 -0.00624 0.00432 0.00713 98 2S 0.00000 -0.00505 -0.00912 0.00798 0.01262 99 3S 0.00000 -0.00264 -0.00419 0.00648 0.00900 100 4PX 0.00000 -0.00030 0.00073 0.00088 0.00113 101 4PY 0.00000 -0.00032 -0.00010 0.00045 0.00092 102 4PZ 0.00050 0.00000 0.00000 0.00000 0.00000 103 8 H 1S 0.00000 0.00308 0.00760 -0.02113 -0.03306 104 2S 0.00000 0.00377 0.01142 -0.03349 -0.04733 105 3S 0.00000 0.00078 0.00660 -0.00447 -0.00702 106 4PX 0.00000 0.00060 0.00050 -0.00532 -0.00648 107 4PY 0.00000 -0.00001 0.00023 -0.00401 -0.00489 108 4PZ 0.00015 0.00000 0.00000 0.00000 0.00000 109 9 H 1S 0.00000 -0.00016 0.00182 0.00401 0.00657 110 2S 0.00000 -0.00036 0.00263 0.00639 0.01008 111 3S 0.00000 -0.00025 0.00103 0.00522 0.00731 112 4PX 0.00000 0.00015 0.00048 0.00057 0.00098 113 4PY 0.00000 0.00012 0.00011 0.00100 0.00129 114 4PZ -0.00002 0.00000 0.00000 0.00000 0.00000 115 10 H 1S 0.00000 0.00159 0.00052 -0.00276 -0.00429 116 2S 0.00000 0.00243 0.00124 -0.00313 -0.00522 117 3S 0.00000 0.00103 0.00076 -0.00156 -0.00284 118 4PX 0.00000 -0.00043 -0.00013 -0.00006 -0.00015 119 4PY 0.00000 -0.00010 -0.00009 -0.00008 -0.00020 120 4PZ 0.00021 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 2PX 0.08841 22 2PY 0.00120 0.08616 23 2PZ 0.00000 0.00000 0.07596 24 3S 0.00283 0.00287 0.00000 0.41787 25 3PX 0.12225 0.00022 0.00000 0.00456 0.16921 26 3PY -0.00118 0.12177 0.00000 0.00638 -0.00367 27 3PZ 0.00000 0.00000 0.11404 0.00000 0.00000 28 4S -0.02656 0.00131 0.00000 0.25159 -0.03570 29 4PX 0.05643 0.00348 0.00000 0.00420 0.07808 30 4PY -0.00010 0.06440 0.00000 0.00713 -0.00106 31 4PZ 0.00000 0.00000 0.10978 0.00000 0.00000 32 5D 0 -0.00047 -0.00032 0.00000 -0.01279 -0.00072 33 5D+1 0.00000 0.00000 0.00621 0.00000 0.00000 34 5D-1 0.00000 0.00000 0.00222 0.00000 0.00000 35 5D+2 0.00561 -0.00942 0.00000 0.00169 0.00806 36 5D-2 -0.00717 -0.00047 0.00000 0.00287 -0.00972 37 3 C 1S 0.00154 -0.01803 0.00000 -0.02005 0.00241 38 2S 0.00234 -0.02878 0.00000 -0.03028 0.00378 39 2PX 0.00384 -0.00664 0.00000 -0.00752 0.00641 40 2PY 0.00664 -0.06674 -0.00001 -0.08033 0.01008 41 2PZ 0.00000 -0.00001 0.03711 0.00000 0.00000 42 3S -0.00752 0.08033 0.00000 0.07608 -0.01226 43 3PX 0.00641 -0.01008 0.00000 -0.01226 0.01043 44 3PY 0.00781 -0.09455 -0.00001 -0.11718 0.01211 45 3PZ 0.00000 -0.00001 0.05606 -0.00001 0.00000 46 4S 0.01959 0.05703 0.00000 0.02299 0.02511 47 4PX 0.01305 -0.00110 0.00000 0.00072 0.01868 48 4PY 0.00682 -0.05454 -0.00001 -0.04213 0.01030 49 4PZ 0.00000 -0.00001 0.05024 0.00000 0.00000 50 5D 0 -0.00093 -0.00222 0.00000 -0.00471 -0.00126 51 5D+1 0.00000 0.00000 -0.00051 0.00000 0.00000 52 5D-1 0.00000 0.00000 -0.00865 0.00000 0.00000 53 5D+2 -0.00140 -0.00684 0.00000 -0.01536 -0.00183 54 5D-2 -0.00892 -0.00146 0.00000 -0.00055 -0.01215 55 4 C 1S 0.00275 0.00296 0.00000 0.00699 0.00326 56 2S 0.00444 0.00460 0.00000 0.01118 0.00534 57 2PX -0.00060 0.01111 0.00000 0.01317 -0.00152 58 2PY 0.00457 0.00158 0.00000 0.01473 0.00679 59 2PZ 0.00000 0.00000 -0.01438 0.00000 0.00000 60 3S -0.01413 -0.01346 0.00000 -0.03357 -0.01759 61 3PX -0.00308 0.01441 0.00000 0.01352 -0.00520 62 3PY 0.00870 0.00124 0.00000 0.02120 0.01266 63 3PZ 0.00000 0.00000 -0.01952 0.00000 0.00000 64 4S -0.04813 -0.02090 0.00000 -0.04105 -0.06525 65 4PX 0.01172 0.02256 0.00000 0.02086 0.01544 66 4PY 0.01751 0.00850 0.00000 0.03029 0.02479 67 4PZ 0.00000 0.00000 -0.03736 0.00000 0.00000 68 5D 0 -0.00069 -0.00088 0.00000 -0.00102 -0.00102 69 5D+1 0.00000 0.00000 -0.00670 0.00000 0.00000 70 5D-1 0.00000 0.00000 -0.00027 0.00000 0.00000 71 5D+2 0.00124 -0.00260 0.00000 -0.00165 0.00160 72 5D-2 0.00111 0.00736 0.00000 0.00987 0.00156 73 5 N 1S 0.00404 0.00223 0.00000 0.00686 0.00360 74 2S 0.00657 0.00370 0.00000 0.01140 0.00676 75 2PX 0.00880 0.00282 0.00000 0.02128 0.01179 76 2PY 0.00713 -0.00422 0.00000 0.00338 0.00827 77 2PZ 0.00000 0.00000 -0.02740 0.00000 0.00000 78 3S -0.02190 -0.01236 0.00000 -0.03811 -0.02637 79 3PX 0.01184 0.00498 0.00000 0.02971 0.01578 80 3PY 0.00938 -0.00616 0.00000 0.00426 0.01064 81 3PZ 0.00000 0.00000 -0.03863 0.00000 0.00000 82 4S -0.01766 -0.01998 0.00000 -0.01823 -0.02150 83 4PX -0.00023 -0.00110 0.00001 0.00961 -0.00083 84 4PY 0.01789 -0.00401 0.00000 0.00822 0.02304 85 4PZ 0.00000 0.00000 -0.05815 0.00000 0.00000 86 5D 0 -0.00093 -0.00084 0.00000 -0.00150 -0.00140 87 5D+1 0.00000 0.00000 -0.00275 0.00000 0.00000 88 5D-1 0.00000 0.00000 -0.00486 0.00000 0.00000 89 5D+2 0.00421 -0.00182 0.00000 0.00463 0.00586 90 5D-2 0.00298 -0.00011 0.00000 0.00375 0.00425 91 6 H 1S 0.00834 -0.00028 0.00000 0.01444 0.01199 92 2S 0.02317 0.00285 0.00000 0.02897 0.03255 93 3S 0.01449 -0.00056 0.00000 0.01459 0.02007 94 4PX -0.00035 -0.00032 0.00000 -0.00075 -0.00061 95 4PY 0.00092 -0.00027 0.00000 0.00032 0.00116 96 4PZ 0.00000 0.00000 -0.00355 0.00000 0.00000 97 7 H 1S -0.01156 0.00792 0.00000 -0.02096 -0.01649 98 2S -0.02011 0.01361 0.00000 -0.03507 -0.02870 99 3S -0.01386 0.01268 0.00000 -0.02079 -0.01989 100 4PX -0.00234 0.00174 0.00000 -0.00229 -0.00321 101 4PY -0.00288 -0.00072 0.00000 -0.00327 -0.00393 102 4PZ 0.00000 0.00000 0.00472 0.00000 0.00000 103 8 H 1S -0.05960 -0.04391 0.00000 0.08611 -0.08142 104 2S -0.08485 -0.06211 -0.00001 0.10795 -0.11586 105 3S -0.03927 -0.02849 0.00000 0.01717 -0.05352 106 4PX -0.00328 -0.00648 0.00000 0.01162 -0.00443 107 4PY -0.00648 0.00057 0.00000 0.00878 -0.00898 108 4PZ 0.00000 0.00000 0.00672 0.00000 0.00000 109 9 H 1S 0.00432 -0.01203 0.00000 -0.01862 0.00526 110 2S 0.01029 -0.01943 0.00000 -0.02737 0.01329 111 3S 0.01235 -0.01488 0.00000 -0.01677 0.01673 112 4PX -0.00101 -0.00270 0.00000 -0.00303 -0.00140 113 4PY 0.00073 -0.00278 0.00000 -0.00271 0.00112 114 4PZ 0.00000 0.00000 0.00308 0.00000 0.00000 115 10 H 1S 0.00106 0.00724 0.00000 0.01256 0.00206 116 2S 0.00073 0.01242 0.00000 0.01674 0.00176 117 3S -0.00017 0.01096 0.00000 0.00987 -0.00008 118 4PX -0.00001 0.00095 0.00000 0.00060 -0.00009 119 4PY 0.00013 0.00055 0.00000 0.00063 0.00012 120 4PZ 0.00000 0.00000 -0.00146 0.00000 0.00000 26 27 28 29 30 26 3PY 0.17232 27 3PZ 0.00000 0.17124 28 4S 0.00450 0.00000 0.17924 29 4PX 0.00339 0.00000 -0.01100 0.03803 30 4PY 0.09081 -0.00001 0.00695 0.00171 0.05005 31 4PZ 0.00000 0.16465 0.00000 0.00000 -0.00001 32 5D 0 -0.00052 0.00000 -0.00743 -0.00042 -0.00025 33 5D+1 0.00000 0.00935 0.00000 0.00000 0.00000 34 5D-1 0.00000 0.00338 0.00000 0.00000 0.00000 35 5D+2 -0.01366 0.00000 0.00003 0.00297 -0.00642 36 5D-2 -0.00026 0.00000 0.00775 -0.00333 -0.00028 37 3 C 1S -0.03027 0.00000 0.00007 0.00274 -0.00604 38 2S -0.04527 0.00000 -0.00395 0.00204 -0.01219 39 2PX -0.00781 0.00000 0.01959 0.01305 -0.00683 40 2PY -0.09455 -0.00001 -0.05703 0.00110 -0.05454 41 2PZ -0.00001 0.05606 0.00000 0.00000 -0.00001 42 3S 0.11718 0.00001 0.02299 0.00072 0.04213 43 3PX -0.01211 0.00000 0.02511 0.01868 -0.01030 44 3PY -0.13389 -0.00001 -0.08163 0.00076 -0.07725 45 3PZ -0.00001 0.08471 0.00000 0.00000 -0.00001 46 4S 0.08163 0.00001 -0.02196 0.01228 0.03006 47 4PX -0.00076 0.00000 0.01228 0.01548 -0.00247 48 4PY -0.07725 -0.00001 -0.03006 0.00247 -0.04356 49 4PZ -0.00001 0.07578 0.00000 0.00000 -0.00001 50 5D 0 -0.00320 0.00000 -0.00176 -0.00074 -0.00114 51 5D+1 0.00000 -0.00068 0.00000 0.00000 0.00000 52 5D-1 0.00000 -0.01297 0.00000 0.00000 0.00000 53 5D+2 -0.00956 0.00000 -0.00968 -0.00074 -0.00625 54 5D-2 -0.00165 0.00000 0.00636 -0.00477 -0.00058 55 4 C 1S 0.00252 0.00000 -0.00514 -0.00188 0.00350 56 2S 0.00481 0.00000 -0.00401 -0.00081 0.00564 57 2PX 0.01366 0.00000 -0.00733 -0.00946 0.01337 58 2PY 0.00190 0.00000 0.02413 0.00217 0.00776 59 2PZ 0.00000 -0.02081 0.00000 0.00000 0.00000 60 3S -0.01712 0.00000 -0.00309 -0.00536 -0.01678 61 3PX 0.01753 0.00000 -0.01287 -0.01470 0.01774 62 3PY 0.00129 0.00000 0.03333 0.00477 0.00977 63 3PZ 0.00000 -0.02814 0.00000 0.00000 0.00000 64 4S -0.02717 0.00000 0.01052 -0.02740 -0.01495 65 4PX 0.03018 0.00000 -0.00366 0.00118 0.02028 66 4PY 0.01126 0.00000 0.02139 0.01034 0.01022 67 4PZ 0.00000 -0.05508 0.00000 0.00000 0.00001 68 5D 0 -0.00123 0.00000 -0.00014 -0.00043 -0.00037 69 5D+1 0.00000 -0.01002 0.00000 0.00000 0.00000 70 5D-1 0.00000 -0.00052 0.00000 0.00000 0.00000 71 5D+2 -0.00341 0.00000 -0.00168 0.00150 -0.00312 72 5D-2 0.01065 0.00000 0.01074 0.00224 0.00617 73 5 N 1S 0.00396 0.00000 0.00104 0.00140 0.00077 74 2S 0.00616 0.00000 0.00337 0.00340 0.00196 75 2PX 0.00526 0.00000 0.02298 0.01248 0.00010 76 2PY -0.00602 0.00000 -0.02240 0.00167 -0.00974 77 2PZ 0.00000 -0.04009 0.00000 0.00000 0.00000 78 3S -0.01895 0.00000 -0.01746 -0.01559 -0.00879 79 3PX 0.00889 0.00000 0.03281 0.01741 0.00093 80 3PY -0.00873 0.00000 -0.03271 0.00189 -0.01435 81 3PZ 0.00000 -0.05644 0.00000 0.00000 0.00000 82 4S -0.02908 0.00000 -0.00942 -0.01257 -0.01641 83 4PX -0.00040 0.00001 0.01522 0.00442 -0.00186 84 4PY -0.00629 0.00001 -0.02577 0.00720 -0.00907 85 4PZ 0.00000 -0.08586 0.00000 0.00000 0.00001 86 5D 0 -0.00115 0.00000 -0.00092 -0.00076 -0.00062 87 5D+1 0.00000 -0.00418 0.00000 0.00000 0.00000 88 5D-1 0.00000 -0.00725 0.00000 0.00000 0.00000 89 5D+2 -0.00248 0.00000 0.00276 0.00367 -0.00211 90 5D-2 -0.00035 0.00000 0.00257 0.00169 0.00077 91 6 H 1S 0.00033 0.00000 0.01709 0.01122 -0.00223 92 2S 0.00496 0.00000 0.02681 0.02401 -0.00123 93 3S -0.00041 0.00000 0.01095 0.01309 -0.00207 94 4PX -0.00050 0.00000 -0.00165 -0.00087 -0.00009 95 4PY -0.00041 0.00000 -0.00177 0.00034 -0.00062 96 4PZ 0.00000 -0.00523 0.00000 0.00000 0.00000 97 7 H 1S 0.01137 0.00000 -0.02025 -0.00930 0.00723 98 2S 0.01960 0.00000 -0.03166 -0.01549 0.01151 99 3S 0.01829 0.00000 -0.01568 -0.00953 0.00921 100 4PX 0.00249 0.00000 0.00009 -0.00139 0.00135 101 4PY -0.00099 0.00000 -0.00191 -0.00213 -0.00014 102 4PZ 0.00000 0.00710 0.00000 0.00000 0.00000 103 8 H 1S -0.05957 -0.00001 0.07313 -0.03824 -0.03106 104 2S -0.08427 -0.00001 0.09647 -0.05400 -0.04411 105 3S -0.03874 0.00000 0.02724 -0.02433 -0.02064 106 4PX -0.00900 0.00000 0.00769 -0.00233 -0.00469 107 4PY 0.00107 0.00000 0.00721 -0.00410 0.00062 108 4PZ 0.00000 0.01008 0.00000 0.00000 0.00000 109 9 H 1S -0.01757 0.00000 -0.03967 -0.00499 -0.01430 110 2S -0.02850 0.00000 -0.05800 -0.00477 -0.02167 111 3S -0.02207 0.00000 -0.03109 0.00207 -0.01344 112 4PX -0.00372 0.00000 -0.00348 -0.00110 -0.00277 113 4PY -0.00391 0.00000 0.00028 0.00111 -0.00193 114 4PZ 0.00000 0.00466 0.00000 0.00000 0.00000 115 10 H 1S 0.00971 0.00000 0.01928 -0.00162 0.01111 116 2S 0.01675 0.00000 0.02756 -0.00284 0.01793 117 3S 0.01501 0.00000 0.01354 -0.00150 0.01260 118 4PX 0.00125 0.00000 -0.00120 -0.00034 0.00067 119 4PY 0.00086 0.00000 -0.00012 0.00064 -0.00007 120 4PZ 0.00000 -0.00212 0.00000 0.00000 0.00000 31 32 33 34 35 31 4PZ 0.16124 32 5D 0 0.00000 0.00048 33 5D+1 0.00850 0.00000 0.00092 34 5D-1 0.00283 0.00000 -0.00030 0.00106 35 5D+2 0.00000 -0.00006 0.00000 0.00000 0.00202 36 5D-2 0.00000 -0.00022 0.00000 0.00000 -0.00026 37 3 C 1S 0.00000 0.00185 0.00000 0.00000 0.00520 38 2S 0.00000 0.00237 0.00000 0.00000 0.00694 39 2PX 0.00000 -0.00093 0.00000 0.00000 -0.00139 40 2PY -0.00001 0.00222 0.00000 0.00000 0.00684 41 2PZ 0.05024 0.00000 -0.00051 0.00865 0.00000 42 3S 0.00000 -0.00471 0.00000 0.00000 -0.01536 43 3PX 0.00000 -0.00126 0.00000 0.00000 -0.00183 44 3PY -0.00001 0.00320 0.00000 0.00000 0.00956 45 3PZ 0.07578 0.00000 -0.00068 0.01297 0.00000 46 4S 0.00000 -0.00176 0.00000 0.00000 -0.00968 47 4PX 0.00000 -0.00074 0.00000 0.00000 -0.00074 48 4PY -0.00001 0.00114 0.00000 0.00000 0.00625 49 4PZ 0.06996 0.00000 -0.00180 0.01269 0.00000 50 5D 0 0.00000 0.00026 0.00000 0.00000 0.00029 51 5D+1 -0.00180 0.00000 -0.00024 0.00081 0.00000 52 5D-1 -0.01269 0.00000 -0.00081 0.00001 0.00000 53 5D+2 0.00000 0.00029 0.00000 0.00000 0.00020 54 5D-2 0.00000 0.00003 0.00000 0.00000 -0.00044 55 4 C 1S 0.00000 0.00029 0.00000 0.00000 0.00142 56 2S 0.00000 0.00045 0.00000 0.00000 0.00177 57 2PX 0.00000 0.00077 0.00000 0.00000 0.00117 58 2PY 0.00000 0.00082 0.00000 0.00000 0.00238 59 2PZ -0.03059 0.00000 -0.00302 0.00723 0.00000 60 3S 0.00000 -0.00114 0.00000 0.00000 -0.00368 61 3PX 0.00000 0.00120 0.00000 0.00000 0.00152 62 3PY 0.00000 0.00111 0.00000 0.00000 0.00346 63 3PZ -0.04288 0.00000 -0.00444 0.01102 0.00000 64 4S 0.00000 0.00080 0.00000 0.00000 -0.00294 65 4PX 0.00000 0.00009 0.00000 0.00000 -0.00030 66 4PY 0.00000 -0.00058 0.00000 0.00000 0.00222 67 4PZ -0.06603 0.00000 -0.00697 0.01110 0.00000 68 5D 0 0.00000 0.00016 0.00000 0.00000 0.00009 69 5D+1 -0.01037 0.00000 0.00011 -0.00099 0.00000 70 5D-1 0.00125 0.00000 -0.00035 -0.00022 0.00000 71 5D+2 0.00000 0.00014 0.00000 0.00000 -0.00044 72 5D-2 0.00000 -0.00034 0.00000 0.00000 -0.00070 73 5 N 1S 0.00000 0.00008 0.00000 0.00000 -0.00145 74 2S 0.00000 0.00016 0.00000 0.00000 -0.00215 75 2PX 0.00000 0.00098 0.00000 0.00000 -0.00294 76 2PY 0.00000 0.00030 0.00000 0.00000 -0.00357 77 2PZ -0.05548 0.00000 0.00347 -0.00310 0.00000 78 3S 0.00000 -0.00038 0.00000 0.00000 0.00566 79 3PX 0.00001 0.00149 0.00000 0.00000 -0.00440 80 3PY 0.00000 0.00044 0.00000 0.00000 -0.00537 81 3PZ -0.07955 0.00000 0.00527 -0.00441 0.00000 82 4S 0.00000 -0.00078 0.00000 0.00000 0.00555 83 4PX 0.00001 0.00141 0.00000 0.00000 -0.00273 84 4PY 0.00001 0.00025 0.00000 0.00000 -0.00247 85 4PZ -0.10636 0.00000 0.00405 -0.00627 0.00000 86 5D 0 0.00000 0.00012 0.00000 0.00000 -0.00005 87 5D+1 -0.00328 0.00000 -0.00032 -0.00025 0.00000 88 5D-1 -0.00745 0.00000 -0.00084 0.00080 0.00000 89 5D+2 0.00000 -0.00016 0.00000 0.00000 0.00027 90 5D-2 0.00000 -0.00009 0.00000 0.00000 0.00080 91 6 H 1S 0.00000 0.00043 0.00000 0.00000 -0.00102 92 2S 0.00000 -0.00001 0.00000 0.00000 -0.00130 93 3S 0.00000 -0.00020 0.00000 0.00000 -0.00028 94 4PX 0.00000 -0.00006 0.00000 0.00000 0.00009 95 4PY 0.00000 0.00002 0.00000 0.00000 -0.00021 96 4PZ -0.00652 0.00000 0.00026 -0.00038 0.00000 97 7 H 1S 0.00000 0.00060 0.00000 0.00000 -0.00518 98 2S 0.00000 0.00110 0.00000 0.00000 -0.00806 99 3S 0.00000 0.00076 0.00000 0.00000 -0.00469 100 4PX 0.00000 0.00003 0.00000 0.00000 -0.00005 101 4PY 0.00000 0.00009 0.00000 0.00000 -0.00037 102 4PZ 0.00656 0.00000 0.00076 -0.00037 0.00000 103 8 H 1S 0.00000 -0.00240 0.00000 0.00000 0.00153 104 2S -0.00001 -0.00309 0.00000 0.00000 0.00213 105 3S 0.00000 -0.00061 0.00000 0.00000 0.00098 106 4PX 0.00000 -0.00030 0.00000 0.00000 0.00053 107 4PY 0.00000 -0.00023 0.00000 0.00000 -0.00050 108 4PZ 0.00978 0.00000 0.00055 0.00017 0.00000 109 9 H 1S 0.00000 0.00061 0.00000 0.00000 0.00143 110 2S 0.00000 0.00090 0.00000 0.00000 0.00285 111 3S 0.00000 0.00065 0.00000 0.00000 0.00287 112 4PX 0.00000 0.00006 0.00000 0.00000 0.00009 113 4PY 0.00000 0.00004 0.00000 0.00000 0.00027 114 4PZ 0.00420 0.00000 -0.00008 0.00077 0.00000 115 10 H 1S 0.00000 0.00038 0.00000 0.00000 0.00122 116 2S 0.00000 0.00069 0.00000 0.00000 0.00184 117 3S 0.00000 0.00032 0.00000 0.00000 0.00068 118 4PX 0.00000 -0.00004 0.00000 0.00000 -0.00004 119 4PY 0.00000 -0.00013 0.00000 0.00000 -0.00020 120 4PZ -0.00292 0.00000 -0.00031 0.00065 0.00000 36 37 38 39 40 36 5D-2 0.00201 37 3 C 1S -0.00053 0.65828 38 2S -0.00049 0.55966 0.48846 39 2PX 0.00892 -0.00058 -0.00067 0.08841 40 2PY -0.00146 0.00029 0.00043 -0.00120 0.08616 41 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 3S 0.00055 -0.07952 -0.13944 0.00283 -0.00287 43 3PX 0.01215 0.00025 -0.00019 0.12225 -0.00022 44 3PY -0.00165 0.00111 0.00161 0.00118 0.12177 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4S -0.00636 -0.07646 -0.10772 -0.02656 -0.00131 47 4PX 0.00477 -0.00845 -0.00755 0.05643 -0.00348 48 4PY -0.00058 0.00712 0.00691 0.00010 0.06440 49 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 5D 0 -0.00003 0.00081 0.00293 -0.00047 0.00032 51 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 52 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 53 5D+2 0.00044 0.00032 -0.00004 0.00561 0.00942 54 5D-2 0.00158 -0.00028 0.00033 0.00717 -0.00047 55 4 C 1S -0.00148 0.00579 0.00926 -0.01902 -0.00701 56 2S -0.00259 0.00931 0.01431 -0.03066 -0.01111 57 2PX -0.00698 0.01813 0.02889 -0.06174 -0.02688 58 2PY -0.00118 0.00495 0.00801 -0.01641 -0.00043 59 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 60 3S 0.00796 -0.02462 -0.03681 0.08713 0.03095 61 3PX -0.00962 0.03090 0.04536 -0.08541 -0.03649 62 3PY -0.00168 0.00791 0.01165 -0.02157 0.00070 63 3PZ 0.00000 0.00000 0.00000 -0.00001 -0.00001 64 4S 0.00865 0.00578 0.00345 0.05907 0.02200 65 4PX -0.00649 0.00468 0.00903 -0.04630 -0.02838 66 4PY -0.00152 -0.00551 -0.00444 -0.01087 -0.00790 67 4PZ 0.00000 0.00000 0.00000 -0.00001 -0.00001 68 5D 0 -0.00015 0.00197 0.00240 -0.00189 0.00033 69 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 70 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 71 5D+2 -0.00025 -0.00412 -0.00534 0.00248 0.00499 72 5D-2 0.00109 -0.00374 -0.00478 0.00832 -0.00710 73 5 N 1S -0.00004 -0.00166 -0.00251 0.00404 -0.00223 74 2S -0.00042 -0.00266 -0.00410 0.00657 -0.00370 75 2PX -0.00152 -0.00444 -0.00709 0.00880 -0.00282 76 2PY -0.00490 0.00066 0.00102 -0.00713 -0.00422 77 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 78 3S 0.00226 0.00894 0.01383 -0.02190 0.01236 79 3PX -0.00224 -0.00589 -0.00960 0.01184 -0.00498 80 3PY -0.00699 0.00043 0.00094 -0.00938 -0.00616 81 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 4S 0.00262 0.00014 0.00303 -0.01766 0.01998 83 4PX -0.00192 0.00007 -0.00133 -0.00023 0.00110 84 4PY -0.00689 0.00028 0.00150 -0.01789 -0.00401 85 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 5D 0 -0.00007 0.00053 0.00071 -0.00093 0.00084 87 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 88 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 89 5D+2 0.00026 -0.00079 -0.00146 0.00421 0.00182 90 5D-2 -0.00019 0.00103 0.00149 -0.00298 -0.00011 91 6 H 1S -0.00049 -0.00308 -0.00488 0.00834 0.00028 92 2S -0.00017 -0.00660 -0.01029 0.02317 -0.00285 93 3S 0.00006 -0.00354 -0.00540 0.01449 0.00056 94 4PX 0.00005 0.00018 0.00025 -0.00035 0.00032 95 4PY -0.00043 0.00023 0.00023 -0.00092 -0.00027 96 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 7 H 1S -0.00405 -0.00276 -0.00429 0.00106 -0.00724 98 2S -0.00558 -0.00313 -0.00522 0.00073 -0.01242 99 3S -0.00174 -0.00156 -0.00284 -0.00017 -0.01096 100 4PX 0.00053 -0.00006 -0.00015 -0.00001 -0.00095 101 4PY -0.00031 0.00008 0.00020 -0.00013 0.00055 102 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 8 H 1S 0.00654 0.00401 0.00657 0.00432 0.01203 104 2S 0.00977 0.00639 0.01008 0.01029 0.01943 105 3S 0.00536 0.00522 0.00731 0.01235 0.01488 106 4PX 0.00022 0.00057 0.00098 -0.00101 0.00270 107 4PY 0.00049 -0.00100 -0.00129 -0.00073 -0.00278 108 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 9 H 1S -0.00704 -0.02113 -0.03306 -0.05960 0.04391 110 2S -0.01022 -0.03349 -0.04733 -0.08485 0.06211 111 3S -0.00536 -0.00447 -0.00702 -0.03927 0.02849 112 4PX -0.00030 -0.00532 -0.00648 -0.00328 0.00648 113 4PY 0.00060 0.00401 0.00489 0.00648 0.00057 114 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 10 H 1S -0.00093 0.00432 0.00713 -0.01156 -0.00792 116 2S -0.00133 0.00798 0.01262 -0.02011 -0.01361 117 3S -0.00065 0.00648 0.00900 -0.01386 -0.01268 118 4PX -0.00024 0.00088 0.00113 -0.00234 -0.00174 119 4PY 0.00037 -0.00045 -0.00092 0.00288 -0.00072 120 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 2PZ 0.07596 42 3S 0.00000 0.41787 43 3PX 0.00000 0.00456 0.16921 44 3PY 0.00000 -0.00638 0.00367 0.17232 45 3PZ 0.11404 0.00000 0.00000 0.00000 0.17124 46 4S 0.00000 0.25159 -0.03570 -0.00450 0.00000 47 4PX 0.00000 0.00420 0.07808 -0.00339 0.00000 48 4PY 0.00000 -0.00713 0.00106 0.09081 0.00000 49 4PZ 0.10978 0.00000 0.00000 0.00000 0.16465 50 5D 0 0.00000 -0.01279 -0.00072 0.00052 0.00000 51 5D+1 0.00621 0.00000 0.00000 0.00000 0.00935 52 5D-1 -0.00222 0.00000 0.00000 0.00000 -0.00338 53 5D+2 0.00000 0.00169 0.00806 0.01366 0.00000 54 5D-2 0.00000 -0.00287 0.00972 -0.00026 0.00000 55 4 C 1S 0.00000 -0.02391 -0.03315 -0.01292 0.00000 56 2S 0.00000 -0.03601 -0.04849 -0.01892 0.00000 57 2PX -0.00001 -0.08012 -0.08510 -0.03915 -0.00001 58 2PY 0.00000 -0.02231 -0.02405 -0.00167 -0.00001 59 2PZ 0.05279 0.00000 -0.00001 -0.00001 0.07945 60 3S 0.00000 0.09167 0.12296 0.04805 0.00001 61 3PX -0.00001 -0.11407 -0.11761 -0.05304 -0.00001 62 3PY -0.00001 -0.02911 -0.03171 -0.00055 -0.00001 63 3PZ 0.08106 -0.00001 -0.00001 -0.00001 0.12199 64 4S 0.00000 0.00817 0.08184 0.03466 0.00001 65 4PX -0.00001 -0.03021 -0.06394 -0.04146 -0.00001 66 4PY -0.00001 -0.00144 -0.01544 -0.01206 -0.00001 67 4PZ 0.07634 0.00000 -0.00001 -0.00001 0.11460 68 5D 0 0.00000 -0.00424 -0.00273 0.00037 0.00000 69 5D+1 -0.00913 0.00000 0.00000 0.00000 -0.01365 70 5D-1 -0.00209 0.00000 0.00000 0.00000 -0.00323 71 5D+2 0.00000 0.01107 0.00349 0.00692 0.00000 72 5D-2 0.00000 0.00991 0.01108 -0.00996 0.00000 73 5 N 1S 0.00000 0.00686 0.00360 -0.00396 0.00000 74 2S 0.00000 0.01140 0.00676 -0.00616 0.00000 75 2PX 0.00000 0.02128 0.01179 -0.00526 0.00000 76 2PY 0.00000 -0.00338 -0.00827 -0.00602 0.00000 77 2PZ -0.02740 0.00000 0.00000 0.00000 -0.04009 78 3S 0.00000 -0.03811 -0.02637 0.01895 0.00000 79 3PX 0.00000 0.02971 0.01578 -0.00890 0.00000 80 3PY 0.00000 -0.00426 -0.01064 -0.00873 0.00000 81 3PZ -0.03863 0.00000 0.00000 0.00000 -0.05644 82 4S 0.00000 -0.01823 -0.02150 0.02908 0.00000 83 4PX 0.00001 0.00961 -0.00083 0.00040 0.00001 84 4PY 0.00000 -0.00822 -0.02304 -0.00629 0.00000 85 4PZ -0.05815 0.00000 0.00000 0.00000 -0.08586 86 5D 0 0.00000 -0.00150 -0.00140 0.00115 0.00000 87 5D+1 -0.00275 0.00000 0.00000 0.00000 -0.00418 88 5D-1 0.00486 0.00000 0.00000 0.00000 0.00725 89 5D+2 0.00000 0.00463 0.00586 0.00248 0.00000 90 5D-2 0.00000 -0.00375 -0.00425 -0.00035 0.00000 91 6 H 1S 0.00000 0.01444 0.01199 -0.00033 0.00000 92 2S 0.00000 0.02897 0.03255 -0.00497 0.00000 93 3S 0.00000 0.01459 0.02007 0.00041 0.00000 94 4PX 0.00000 -0.00075 -0.00061 0.00050 0.00000 95 4PY 0.00000 -0.00032 -0.00116 -0.00041 0.00000 96 4PZ -0.00355 0.00000 0.00000 0.00000 -0.00523 97 7 H 1S 0.00000 0.01256 0.00206 -0.00971 0.00000 98 2S 0.00000 0.01674 0.00176 -0.01675 0.00000 99 3S 0.00000 0.00987 -0.00008 -0.01501 0.00000 100 4PX 0.00000 0.00060 -0.00009 -0.00125 0.00000 101 4PY 0.00000 -0.00063 -0.00012 0.00086 0.00000 102 4PZ -0.00146 0.00000 0.00000 0.00000 -0.00212 103 8 H 1S 0.00000 -0.01862 0.00526 0.01757 0.00000 104 2S 0.00000 -0.02737 0.01329 0.02850 0.00000 105 3S 0.00000 -0.01677 0.01673 0.02207 0.00000 106 4PX 0.00000 -0.00303 -0.00140 0.00372 0.00000 107 4PY 0.00000 0.00271 -0.00112 -0.00391 0.00000 108 4PZ 0.00308 0.00000 0.00000 0.00000 0.00466 109 9 H 1S 0.00000 0.08611 -0.08142 0.05957 0.00000 110 2S 0.00000 0.10795 -0.11586 0.08427 0.00000 111 3S 0.00000 0.01717 -0.05352 0.03874 0.00000 112 4PX 0.00000 0.01162 -0.00443 0.00900 0.00000 113 4PY 0.00000 -0.00879 0.00898 0.00107 0.00000 114 4PZ 0.00672 0.00000 0.00000 0.00000 0.01008 115 10 H 1S 0.00000 -0.02096 -0.01649 -0.01137 0.00000 116 2S 0.00000 -0.03507 -0.02870 -0.01960 0.00000 117 3S 0.00000 -0.02079 -0.01989 -0.01829 0.00000 118 4PX 0.00000 -0.00229 -0.00321 -0.00249 0.00000 119 4PY 0.00000 0.00327 0.00393 -0.00099 0.00000 120 4PZ 0.00472 0.00000 0.00000 0.00000 0.00710 46 47 48 49 50 46 4S 0.17924 47 4PX -0.01100 0.03803 48 4PY -0.00695 -0.00171 0.05006 49 4PZ 0.00000 -0.00001 0.00000 0.16124 50 5D 0 -0.00743 -0.00042 0.00025 0.00000 0.00048 51 5D+1 0.00000 0.00000 0.00000 0.00850 0.00000 52 5D-1 0.00000 0.00000 0.00000 -0.00283 0.00000 53 5D+2 0.00003 0.00297 0.00642 0.00000 -0.00006 54 5D-2 -0.00775 0.00333 -0.00028 0.00000 0.00022 55 4 C 1S -0.00236 -0.00882 -0.00250 0.00000 0.00211 56 2S -0.00542 -0.01550 -0.00407 0.00000 0.00256 57 2PX -0.02504 -0.03936 -0.02307 -0.00001 0.00212 58 2PY -0.02066 -0.01086 0.00213 0.00000 0.00141 59 2PZ 0.00000 -0.00001 0.00000 0.07238 0.00000 60 3S 0.01903 0.04780 0.01160 0.00000 -0.00459 61 3PX -0.03662 -0.05487 -0.03179 -0.00001 0.00303 62 3PY -0.02728 -0.01393 0.00420 -0.00001 0.00189 63 3PZ -0.00001 -0.00001 -0.00001 0.11131 0.00000 64 4S -0.03528 0.02699 0.01076 0.00000 -0.00011 65 4PX 0.00312 -0.02765 -0.02371 -0.00001 0.00063 66 4PY -0.00231 -0.00536 -0.00419 -0.00001 -0.00019 67 4PZ 0.00000 -0.00001 -0.00001 0.10825 0.00000 68 5D 0 -0.00208 -0.00115 0.00063 0.00000 0.00026 69 5D+1 0.00000 0.00000 0.00000 -0.01410 0.00000 70 5D-1 0.00000 0.00000 0.00000 -0.00153 0.00000 71 5D+2 0.00816 0.00224 0.00366 0.00000 -0.00014 72 5D-2 0.00120 0.00554 -0.00469 0.00000 -0.00025 73 5 N 1S 0.00104 0.00140 -0.00077 0.00000 0.00008 74 2S 0.00337 0.00340 -0.00196 0.00000 0.00016 75 2PX 0.02298 0.01248 -0.00010 0.00000 0.00098 76 2PY 0.02240 -0.00167 -0.00974 0.00000 -0.00030 77 2PZ 0.00000 0.00000 0.00000 -0.05548 0.00000 78 3S -0.01746 -0.01559 0.00879 0.00000 -0.00038 79 3PX 0.03281 0.01741 -0.00093 0.00001 0.00149 80 3PY 0.03271 -0.00189 -0.01435 0.00000 -0.00044 81 3PZ 0.00000 0.00000 0.00000 -0.07955 0.00000 82 4S -0.00942 -0.01257 0.01641 0.00000 -0.00078 83 4PX 0.01522 0.00442 0.00186 0.00001 0.00141 84 4PY 0.02577 -0.00720 -0.00907 0.00001 -0.00025 85 4PZ 0.00000 0.00000 0.00000 -0.10636 0.00000 86 5D 0 -0.00092 -0.00076 0.00062 0.00000 0.00012 87 5D+1 0.00000 0.00000 0.00000 -0.00328 0.00000 88 5D-1 0.00000 0.00000 0.00000 0.00745 0.00000 89 5D+2 0.00276 0.00367 0.00211 0.00000 -0.00016 90 5D-2 -0.00257 -0.00169 0.00077 0.00000 0.00009 91 6 H 1S 0.01709 0.01122 0.00223 0.00000 0.00043 92 2S 0.02681 0.02401 0.00123 0.00000 -0.00001 93 3S 0.01095 0.01309 0.00207 0.00000 -0.00020 94 4PX -0.00165 -0.00087 0.00009 0.00000 -0.00006 95 4PY 0.00177 -0.00034 -0.00062 0.00000 -0.00002 96 4PZ 0.00000 0.00000 0.00000 -0.00652 0.00000 97 7 H 1S 0.01928 -0.00162 -0.01111 0.00000 0.00038 98 2S 0.02756 -0.00284 -0.01793 0.00000 0.00069 99 3S 0.01354 -0.00150 -0.01260 0.00000 0.00032 100 4PX -0.00120 -0.00034 -0.00067 0.00000 -0.00004 101 4PY 0.00012 -0.00064 -0.00007 0.00000 0.00013 102 4PZ 0.00000 0.00000 0.00000 -0.00292 0.00000 103 8 H 1S -0.03967 -0.00499 0.01430 0.00000 0.00061 104 2S -0.05800 -0.00476 0.02167 0.00000 0.00090 105 3S -0.03109 0.00207 0.01344 0.00000 0.00065 106 4PX -0.00348 -0.00110 0.00277 0.00000 0.00006 107 4PY -0.00028 -0.00111 -0.00193 0.00000 -0.00004 108 4PZ 0.00000 0.00000 0.00000 0.00420 0.00000 109 9 H 1S 0.07313 -0.03824 0.03106 0.00000 -0.00240 110 2S 0.09647 -0.05400 0.04411 0.00000 -0.00309 111 3S 0.02724 -0.02433 0.02064 0.00000 -0.00061 112 4PX 0.00769 -0.00233 0.00469 0.00000 -0.00030 113 4PY -0.00721 0.00410 0.00062 0.00000 0.00023 114 4PZ 0.00000 0.00000 0.00000 0.00978 0.00000 115 10 H 1S -0.02025 -0.00930 -0.00723 0.00000 0.00060 116 2S -0.03166 -0.01549 -0.01151 0.00000 0.00110 117 3S -0.01568 -0.00953 -0.00921 0.00000 0.00076 118 4PX 0.00009 -0.00139 -0.00135 0.00000 0.00003 119 4PY 0.00191 0.00213 -0.00014 0.00000 -0.00009 120 4PZ 0.00000 0.00000 0.00000 0.00656 0.00000 51 52 53 54 55 51 5D+1 0.00092 52 5D-1 0.00030 0.00106 53 5D+2 0.00000 0.00000 0.00202 54 5D-2 0.00000 0.00000 0.00026 0.00201 55 4 C 1S 0.00000 0.00000 -0.00497 -0.00384 0.65825 56 2S 0.00000 0.00000 -0.00612 -0.00514 0.55962 57 2PX 0.00000 0.00000 -0.00591 -0.00481 0.00431 58 2PY 0.00000 0.00000 -0.00690 0.00394 -0.00218 59 2PZ 0.00860 0.00389 0.00000 0.00000 0.00000 60 3S 0.00000 0.00000 0.01191 0.01137 -0.08136 61 3PX 0.00000 0.00000 -0.00776 -0.00654 0.00193 62 3PY 0.00000 0.00000 -0.00945 0.00524 -0.00170 63 3PZ 0.01296 0.00563 0.00000 0.00000 0.00000 64 4S 0.00000 0.00000 0.00644 0.01408 -0.05924 65 4PX 0.00000 0.00000 -0.00593 -0.00483 0.00662 66 4PY 0.00000 0.00000 -0.00502 0.00045 -0.00444 67 4PZ 0.01269 0.00771 0.00000 0.00000 0.00000 68 5D 0 0.00000 0.00000 -0.00030 -0.00001 0.00094 69 5D+1 -0.00031 0.00059 0.00000 0.00000 0.00000 70 5D-1 -0.00066 -0.00008 0.00000 0.00000 0.00000 71 5D+2 0.00000 0.00000 0.00059 -0.00001 0.00029 72 5D-2 0.00000 0.00000 -0.00114 0.00125 0.00093 73 5 N 1S 0.00000 0.00000 -0.00145 0.00004 0.00394 74 2S 0.00000 0.00000 -0.00215 0.00042 0.00608 75 2PX 0.00000 0.00000 -0.00294 0.00152 0.00933 76 2PY 0.00000 0.00000 0.00357 -0.00490 -0.01491 77 2PZ 0.00347 0.00310 0.00000 0.00000 0.00000 78 3S 0.00000 0.00000 0.00566 -0.00226 -0.01462 79 3PX 0.00000 0.00000 -0.00440 0.00224 0.01515 80 3PY 0.00000 0.00000 0.00537 -0.00699 -0.02307 81 3PZ 0.00527 0.00441 0.00000 0.00000 0.00000 82 4S 0.00000 0.00000 0.00555 -0.00262 -0.01164 83 4PX 0.00000 0.00000 -0.00273 0.00192 0.01266 84 4PY 0.00000 0.00000 0.00247 -0.00689 -0.01295 85 4PZ 0.00405 0.00627 0.00000 0.00000 0.00000 86 5D 0 0.00000 0.00000 -0.00005 0.00007 0.00167 87 5D+1 -0.00032 0.00025 0.00000 0.00000 0.00000 88 5D-1 0.00084 0.00080 0.00000 0.00000 0.00000 89 5D+2 0.00000 0.00000 0.00027 -0.00026 0.00118 90 5D-2 0.00000 0.00000 -0.00080 -0.00019 0.00303 91 6 H 1S 0.00000 0.00000 -0.00102 0.00049 0.00457 92 2S 0.00000 0.00000 -0.00130 0.00017 0.00376 93 3S 0.00000 0.00000 -0.00028 -0.00006 0.00155 94 4PX 0.00000 0.00000 0.00009 -0.00005 0.00014 95 4PY 0.00000 0.00000 0.00021 -0.00043 -0.00057 96 4PZ 0.00026 0.00038 0.00000 0.00000 0.00000 97 7 H 1S 0.00000 0.00000 0.00122 0.00093 -0.00306 98 2S 0.00000 0.00000 0.00184 0.00133 -0.00147 99 3S 0.00000 0.00000 0.00068 0.00065 0.00076 100 4PX 0.00000 0.00000 -0.00004 0.00024 -0.00004 101 4PY 0.00000 0.00000 0.00020 0.00036 0.00009 102 4PZ -0.00031 -0.00065 0.00000 0.00000 0.00000 103 8 H 1S 0.00000 0.00000 0.00143 0.00704 -0.00278 104 2S 0.00000 0.00000 0.00285 0.01022 -0.00499 105 3S 0.00000 0.00000 0.00287 0.00536 -0.00367 106 4PX 0.00000 0.00000 0.00009 0.00030 -0.00005 107 4PY 0.00000 0.00000 -0.00027 0.00060 -0.00026 108 4PZ -0.00008 -0.00077 0.00000 0.00000 0.00000 109 9 H 1S 0.00000 0.00000 0.00153 -0.00654 0.00487 110 2S 0.00000 0.00000 0.00213 -0.00977 0.00669 111 3S 0.00000 0.00000 0.00098 -0.00536 0.00612 112 4PX 0.00000 0.00000 0.00053 -0.00022 -0.00112 113 4PY 0.00000 0.00000 0.00050 0.00049 -0.00065 114 4PZ 0.00055 -0.00017 0.00000 0.00000 0.00000 115 10 H 1S 0.00000 0.00000 -0.00518 0.00405 -0.02205 116 2S 0.00000 0.00000 -0.00806 0.00558 -0.03231 117 3S 0.00000 0.00000 -0.00469 0.00174 -0.00227 118 4PX 0.00000 0.00000 -0.00005 -0.00053 0.00254 119 4PY 0.00000 0.00000 0.00037 -0.00031 0.00601 120 4PZ 0.00076 0.00037 0.00000 0.00000 0.00000 56 57 58 59 60 56 2S 0.48843 57 2PX 0.00625 0.08713 58 2PY -0.00333 0.00950 0.08171 59 2PZ 0.00000 0.00000 0.00000 0.08132 60 3S -0.14207 -0.01600 0.00592 0.00000 0.43039 61 3PX 0.00473 0.12223 0.01074 0.00000 -0.01862 62 3PY -0.00289 0.01050 0.11262 0.00000 0.00459 63 3PZ 0.00000 0.00000 0.00000 0.12224 0.00000 64 4S -0.08896 -0.02211 0.03306 0.00000 0.23068 65 4PX 0.00796 0.06075 0.01183 0.00000 -0.01506 66 4PY -0.00803 0.01331 0.04505 0.00000 0.02255 67 4PZ 0.00000 0.00000 0.00000 0.12214 0.00000 68 5D 0 0.00320 -0.00101 0.00177 0.00000 -0.01392 69 5D+1 0.00000 0.00000 0.00000 -0.00203 0.00000 70 5D-1 0.00000 0.00000 0.00000 -0.00604 0.00000 71 5D+2 0.00043 -0.00674 -0.00030 0.00000 -0.00098 72 5D-2 0.00005 -0.00840 0.00925 0.00000 0.00388 73 5 N 1S 0.00598 -0.00996 0.01325 0.00000 -0.01419 74 2S 0.00919 -0.01611 0.02122 0.00000 -0.02210 75 2PX 0.01471 -0.02102 0.02860 0.00000 -0.04105 76 2PY -0.02320 0.03911 -0.04585 0.00000 0.06527 77 2PZ 0.00000 0.00000 0.00000 0.03512 0.00000 78 3S -0.02254 0.04822 -0.06047 0.00000 0.05661 79 3PX 0.02288 -0.02937 0.04193 0.00000 -0.06069 80 3PY -0.03539 0.05665 -0.06764 0.00000 0.09787 81 3PZ 0.00000 0.00000 -0.00001 0.05303 0.00000 82 4S -0.01398 0.02657 -0.05642 0.00000 0.02264 83 4PX 0.01694 -0.01222 0.03165 0.00000 -0.03764 84 4PY -0.01834 0.04637 -0.04280 0.00000 0.04621 85 4PZ 0.00000 0.00000 0.00000 0.04422 0.00000 86 5D 0 0.00208 -0.00035 0.00132 0.00000 -0.00386 87 5D+1 0.00000 0.00000 0.00000 -0.00256 0.00000 88 5D-1 0.00000 0.00000 0.00000 0.00840 0.00000 89 5D+2 0.00171 -0.00599 -0.00221 0.00000 -0.00426 90 5D-2 0.00425 0.00025 0.00554 0.00000 -0.01039 91 6 H 1S 0.00719 -0.01307 0.00873 0.00000 -0.02095 92 2S 0.00703 -0.02812 0.00888 0.00000 -0.02425 93 3S 0.00268 -0.01751 0.00399 0.00000 -0.00844 94 4PX -0.00002 0.00010 -0.00033 0.00000 0.00102 95 4PY -0.00098 0.00280 -0.00315 0.00000 0.00312 96 4PZ 0.00000 0.00000 0.00000 0.00278 0.00000 97 7 H 1S -0.00473 0.00336 -0.00745 0.00000 0.01484 98 2S -0.00384 0.00666 -0.01404 0.00000 0.01847 99 3S -0.00013 0.00524 -0.01038 0.00000 0.00604 100 4PX -0.00008 -0.00011 -0.00009 0.00000 0.00022 101 4PY -0.00001 -0.00014 0.00023 0.00000 0.00071 102 4PZ 0.00000 0.00000 0.00000 -0.00347 0.00000 103 8 H 1S -0.00437 -0.00664 -0.00238 0.00000 0.01302 104 2S -0.00756 -0.01329 -0.00643 0.00000 0.02143 105 3S -0.00568 -0.01357 -0.00530 0.00000 0.01615 106 4PX 0.00004 0.00027 0.00001 0.00000 -0.00040 107 4PY -0.00026 0.00078 -0.00024 0.00000 0.00031 108 4PZ 0.00000 0.00000 0.00000 -0.00163 0.00000 109 9 H 1S 0.00807 0.01169 0.00198 0.00000 -0.02423 110 2S 0.01167 0.02044 0.00139 0.00000 -0.03674 111 3S 0.00915 0.01722 -0.00181 0.00000 -0.02402 112 4PX -0.00127 -0.00222 0.00040 0.00000 0.00187 113 4PY -0.00119 -0.00304 -0.00163 0.00000 0.00388 114 4PZ 0.00000 0.00000 0.00000 0.00466 0.00000 115 10 H 1S -0.03442 0.03091 0.06720 0.00000 0.09057 116 2S -0.04644 0.04458 0.09733 0.00001 0.10967 117 3S -0.00459 0.02024 0.04054 0.00000 0.01397 118 4PX 0.00330 0.00258 -0.00412 0.00000 -0.00676 119 4PY 0.00723 -0.00540 -0.00695 0.00000 -0.01268 120 4PZ 0.00000 0.00000 0.00000 0.00721 0.00000 61 62 63 64 65 61 3PX 0.17178 62 3PY 0.01107 0.15544 63 3PZ 0.00000 0.00000 0.18383 64 4S -0.02833 0.04307 0.00000 0.17178 65 4PX 0.08443 0.01474 0.00000 -0.02372 0.04828 66 4PY 0.01677 0.06187 -0.00001 0.01401 0.01536 67 4PZ 0.00000 -0.00001 0.18337 0.00000 0.00000 68 5D 0 -0.00153 0.00260 0.00000 -0.00497 -0.00079 69 5D+1 0.00000 0.00000 -0.00336 0.00000 0.00000 70 5D-1 0.00000 0.00000 -0.00903 0.00000 0.00000 71 5D+2 -0.00950 -0.00001 0.00000 -0.00048 -0.00447 72 5D-2 -0.01232 0.01297 0.00000 0.00707 -0.00360 73 5 N 1S -0.01666 0.02033 0.00000 0.01120 -0.00361 74 2S -0.02563 0.03173 0.00000 0.01379 -0.00524 75 2PX -0.03075 0.04145 0.00000 -0.01616 -0.01199 76 2PY 0.05681 -0.06390 0.00000 0.00439 0.02529 77 2PZ 0.00000 0.00000 0.05106 0.00000 0.00000 78 3S 0.07239 -0.08782 0.00000 -0.02694 0.01377 79 3PX -0.04302 0.06069 0.00000 -0.02349 -0.01661 80 3PY 0.08237 -0.09428 -0.00001 0.00813 0.03639 81 3PZ 0.00000 -0.00001 0.07720 0.00000 0.00000 82 4S 0.04071 -0.08042 0.00000 -0.03452 0.00146 83 4PX -0.01812 0.04509 0.00000 -0.00733 -0.00706 84 4PY 0.06651 -0.05949 0.00000 -0.01158 0.03229 85 4PZ 0.00000 -0.00001 0.06334 0.00000 0.00000 86 5D 0 -0.00055 0.00190 0.00000 0.00000 -0.00027 87 5D+1 0.00000 0.00000 -0.00391 0.00000 0.00000 88 5D-1 0.00000 0.00000 0.01258 0.00000 0.00000 89 5D+2 -0.00854 -0.00263 0.00000 -0.00516 -0.00425 90 5D-2 0.00000 0.00775 0.00000 -0.00493 0.00082 91 6 H 1S -0.01859 0.01313 0.00000 -0.02029 -0.01014 92 2S -0.04024 0.01435 0.00000 -0.02853 -0.01838 93 3S -0.02518 0.00677 0.00000 -0.00921 -0.01048 94 4PX 0.00007 -0.00045 0.00000 0.00249 0.00047 95 4PY 0.00404 -0.00437 0.00000 -0.00062 0.00192 96 4PZ 0.00000 0.00000 0.00399 0.00000 0.00000 97 7 H 1S 0.00631 -0.01156 0.00000 0.02183 0.00796 98 2S 0.01174 -0.02121 0.00000 0.02962 0.01192 99 3S 0.00849 -0.01517 0.00000 0.01076 0.00601 100 4PX -0.00013 -0.00020 0.00000 0.00052 -0.00053 101 4PY 0.00002 0.00014 0.00000 0.00343 0.00011 102 4PZ 0.00000 0.00000 -0.00516 0.00000 0.00000 103 8 H 1S -0.00825 -0.00418 0.00000 0.03647 -0.01821 104 2S -0.01690 -0.01013 0.00000 0.05388 -0.02915 105 3S -0.01781 -0.00786 0.00000 0.03097 -0.01981 106 4PX 0.00040 0.00002 0.00000 0.00133 -0.00098 107 4PY 0.00115 -0.00051 0.00000 0.00254 0.00006 108 4PZ 0.00000 0.00000 -0.00226 0.00000 0.00000 109 9 H 1S 0.01579 0.00312 0.00000 -0.03199 0.01142 110 2S 0.02777 0.00245 0.00000 -0.04890 0.01837 111 3S 0.02384 -0.00221 0.00000 -0.02876 0.01262 112 4PX -0.00313 0.00062 0.00000 0.00046 -0.00158 113 4PY -0.00409 -0.00217 0.00000 0.00350 -0.00301 114 4PZ 0.00000 0.00000 0.00715 0.00000 0.00000 115 10 H 1S 0.04208 0.09096 0.00001 0.06678 0.02557 116 2S 0.06053 0.13191 0.00001 0.08636 0.03681 117 3S 0.02721 0.05510 0.00000 0.01935 0.01711 118 4PX 0.00368 -0.00572 0.00000 -0.00574 0.00169 119 4PY -0.00754 -0.00933 0.00000 -0.00825 -0.00388 120 4PZ 0.00000 0.00000 0.01084 0.00000 0.00000 66 67 68 69 70 66 4PY 0.03343 67 4PZ -0.00001 0.19083 68 5D 0 -0.00061 0.00000 0.00064 69 5D+1 0.00000 -0.00344 0.00000 0.00164 70 5D-1 0.00000 -0.00725 0.00000 -0.00045 0.00106 71 5D+2 -0.00179 0.00000 0.00030 0.00000 0.00000 72 5D-2 0.00524 0.00000 0.00017 0.00000 0.00000 73 5 N 1S -0.00335 0.00000 0.00197 0.00000 0.00000 74 2S -0.00187 0.00000 0.00294 0.00000 0.00000 75 2PX 0.00874 0.00000 0.00299 0.00000 0.00000 76 2PY -0.02270 0.00000 -0.00323 0.00000 0.00000 77 2PZ 0.00000 0.03632 0.00000 0.01116 -0.01024 78 3S -0.00669 0.00000 -0.00751 0.00000 0.00000 79 3PX 0.01271 0.00000 0.00439 0.00000 0.00000 80 3PY -0.03371 0.00000 -0.00478 0.00000 0.00000 81 3PZ 0.00000 0.05482 0.00000 0.01631 -0.01529 82 4S -0.01278 0.00000 -0.00508 0.00000 0.00000 83 4PX 0.00840 0.00000 0.00309 0.00000 0.00000 84 4PY -0.01908 0.00000 -0.00285 0.00000 0.00000 85 4PZ 0.00000 0.04584 0.00000 0.01869 -0.01436 86 5D 0 -0.00046 0.00000 0.00029 0.00000 0.00000 87 5D+1 0.00000 -0.00262 0.00000 0.00012 0.00045 88 5D-1 0.00000 0.01422 0.00000 -0.00030 -0.00023 89 5D+2 -0.00108 0.00000 0.00012 0.00000 0.00000 90 5D-2 0.00372 0.00000 0.00034 0.00000 0.00000 91 6 H 1S 0.00509 0.00000 0.00086 0.00000 0.00000 92 2S 0.00657 0.00000 0.00103 0.00000 0.00000 93 3S 0.00205 0.00000 0.00062 0.00000 0.00000 94 4PX -0.00076 0.00000 0.00005 0.00000 0.00000 95 4PY -0.00152 0.00000 -0.00019 0.00000 0.00000 96 4PZ 0.00000 0.00288 0.00000 0.00115 -0.00090 97 7 H 1S -0.00976 0.00000 0.00033 0.00000 0.00000 98 2S -0.01702 0.00000 0.00056 0.00000 0.00000 99 3S -0.01079 0.00000 0.00021 0.00000 0.00000 100 4PX 0.00005 0.00000 -0.00007 0.00000 0.00000 101 4PY -0.00081 0.00000 0.00012 0.00000 0.00000 102 4PZ 0.00000 -0.00713 0.00000 0.00018 -0.00021 103 8 H 1S -0.01014 0.00000 0.00052 0.00000 0.00000 104 2S -0.01657 0.00000 0.00065 0.00000 0.00000 105 3S -0.01048 0.00000 0.00026 0.00000 0.00000 106 4PX -0.00050 0.00000 0.00008 0.00000 0.00000 107 4PY -0.00074 0.00000 0.00002 0.00000 0.00000 108 4PZ 0.00000 -0.00378 0.00000 -0.00060 0.00002 109 9 H 1S 0.00207 0.00000 0.00032 0.00000 0.00000 110 2S 0.00310 0.00000 0.00038 0.00000 0.00000 111 3S 0.00078 0.00000 0.00025 0.00000 0.00000 112 4PX -0.00013 0.00000 -0.00001 0.00000 0.00000 113 4PY -0.00136 0.00000 -0.00004 0.00000 0.00000 114 4PZ 0.00000 0.00686 0.00000 -0.00082 -0.00015 115 10 H 1S 0.04491 0.00000 -0.00205 0.00000 0.00000 116 2S 0.06380 0.00000 -0.00225 0.00000 0.00000 117 3S 0.02558 0.00000 -0.00001 0.00000 0.00000 118 4PX -0.00213 0.00000 0.00004 0.00000 0.00000 119 4PY -0.00476 0.00000 0.00033 0.00000 0.00000 120 4PZ 0.00000 0.01096 0.00000 -0.00021 -0.00050 71 72 73 74 75 71 5D+2 0.00185 72 5D-2 0.00010 0.00362 73 5 N 1S 0.00214 0.00604 0.64845 74 2S 0.00305 0.00874 0.56188 0.50117 75 2PX 0.01042 0.00397 0.00083 0.00130 0.10432 76 2PY 0.00254 -0.01049 0.00000 0.00000 0.00000 77 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 78 3S -0.00763 -0.02245 -0.10129 -0.17307 -0.00547 79 3PX 0.01500 0.00576 0.00092 0.00177 0.15112 80 3PY 0.00377 -0.01532 0.00000 0.00000 0.00000 81 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 4S -0.00508 -0.01813 -0.09800 -0.14566 -0.01197 83 4PX 0.00898 0.00299 0.00969 0.01082 0.08976 84 4PY 0.00224 -0.01124 0.00000 0.00000 0.00000 85 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 86 5D 0 0.00016 0.00020 0.00180 0.00352 -0.00015 87 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 88 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 89 5D+2 0.00096 0.00018 0.00009 -0.00028 0.00669 90 5D-2 -0.00042 0.00064 0.00000 0.00000 0.00000 91 6 H 1S 0.00716 -0.00046 -0.02082 -0.03272 0.08212 92 2S 0.00982 0.00179 -0.02420 -0.03510 0.10559 93 3S 0.00413 0.00219 0.00027 0.00038 0.03648 94 4PX -0.00065 0.00043 0.00693 0.00927 -0.00968 95 4PY 0.00017 -0.00075 0.00000 0.00000 0.00000 96 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 7 H 1S 0.00159 -0.00052 0.00380 0.00633 0.00276 98 2S 0.00243 -0.00124 0.00722 0.01118 0.00477 99 3S 0.00103 -0.00076 0.00470 0.00681 0.00270 100 4PX -0.00043 0.00013 -0.00095 -0.00140 -0.00246 101 4PY 0.00010 -0.00009 -0.00052 -0.00060 0.00016 102 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 8 H 1S -0.00016 -0.00182 -0.00293 -0.00471 -0.00565 104 2S -0.00036 -0.00263 -0.00553 -0.00848 -0.01105 105 3S -0.00025 -0.00103 -0.00316 -0.00495 -0.00895 106 4PX 0.00015 -0.00048 -0.00036 -0.00044 0.00026 107 4PY -0.00012 0.00011 -0.00020 -0.00022 -0.00013 108 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 9 H 1S 0.00308 -0.00760 -0.00293 -0.00471 -0.00565 110 2S 0.00377 -0.01142 -0.00553 -0.00848 -0.01105 111 3S 0.00078 -0.00660 -0.00316 -0.00495 -0.00895 112 4PX 0.00060 -0.00050 -0.00036 -0.00044 0.00026 113 4PY 0.00001 0.00023 0.00020 0.00022 0.00013 114 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 10 H 1S -0.00337 0.00624 0.00380 0.00633 0.00276 116 2S -0.00505 0.00912 0.00722 0.01118 0.00477 117 3S -0.00264 0.00419 0.00470 0.00681 0.00270 118 4PX -0.00030 -0.00073 -0.00095 -0.00140 -0.00246 119 4PY 0.00032 -0.00010 0.00052 0.00060 -0.00016 120 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 2PY 0.10459 77 2PZ 0.00000 0.13137 78 3S 0.00000 0.00000 0.52530 79 3PX 0.00000 0.00000 -0.00855 0.21897 80 3PY 0.15368 0.00000 0.00000 0.00000 0.22585 81 3PZ 0.00000 0.19455 0.00000 -0.00001 0.00000 82 4S 0.00000 0.00000 0.37863 -0.01809 0.00000 83 4PX 0.00000 -0.00001 -0.01693 0.13028 0.00000 84 4PY 0.10358 -0.00001 0.00000 0.00000 0.15190 85 4PZ -0.00001 0.19821 -0.00001 -0.00001 -0.00001 86 5D 0 0.00000 0.00000 -0.01180 -0.00018 0.00000 87 5D+1 0.00000 -0.00299 0.00000 0.00000 0.00000 88 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 89 5D+2 0.00000 0.00000 0.00184 0.00954 0.00000 90 5D-2 -0.00837 0.00000 0.00000 0.00000 -0.01241 91 6 H 1S 0.00000 0.00001 0.08907 0.11870 0.00000 92 2S 0.00000 0.00001 0.08501 0.15237 0.00000 93 3S 0.00000 0.00000 -0.00229 0.05250 0.00000 94 4PX 0.00000 0.00000 -0.02041 -0.01399 0.00000 95 4PY 0.00691 0.00000 0.00000 0.00000 0.01014 96 4PZ 0.00000 0.01231 0.00000 0.00000 0.00000 97 7 H 1S 0.01292 0.00000 -0.01934 0.00447 0.01901 98 2S 0.02401 0.00000 -0.03108 0.00767 0.03537 99 3S 0.01715 0.00000 -0.01698 0.00440 0.02535 100 4PX -0.00234 0.00000 0.00369 -0.00354 -0.00340 101 4PY -0.00119 0.00000 0.00096 0.00028 -0.00174 102 4PZ 0.00000 0.00270 0.00000 0.00000 0.00000 103 8 H 1S -0.00514 0.00000 0.01504 -0.00834 -0.00692 104 2S -0.00942 0.00000 0.02525 -0.01626 -0.01288 105 3S -0.00971 0.00000 0.01495 -0.01307 -0.01367 106 4PX 0.00077 0.00000 0.00092 0.00032 0.00113 107 4PY 0.00016 0.00000 0.00041 -0.00013 0.00029 108 4PZ 0.00000 -0.00277 0.00000 0.00000 0.00000 109 9 H 1S 0.00514 0.00000 0.01504 -0.00834 0.00692 110 2S 0.00942 0.00000 0.02525 -0.01626 0.01288 111 3S 0.00971 0.00000 0.01495 -0.01307 0.01367 112 4PX -0.00077 0.00000 0.00092 0.00032 -0.00113 113 4PY 0.00016 0.00000 -0.00041 0.00013 0.00029 114 4PZ 0.00000 -0.00277 0.00000 0.00000 0.00000 115 10 H 1S -0.01292 0.00000 -0.01934 0.00447 -0.01901 116 2S -0.02401 0.00000 -0.03108 0.00767 -0.03537 117 3S -0.01715 0.00000 -0.01698 0.00440 -0.02535 118 4PX 0.00234 0.00000 0.00369 -0.00354 0.00340 119 4PY -0.00119 0.00000 -0.00096 -0.00028 -0.00174 120 4PZ 0.00000 0.00270 0.00000 0.00000 0.00000 81 82 83 84 85 81 3PZ 0.28821 82 4S 0.00000 0.28354 83 4PX -0.00002 -0.02098 0.08030 84 4PY -0.00001 0.00000 0.00000 0.10556 85 4PZ 0.29291 -0.00001 -0.00002 -0.00001 0.30464 86 5D 0 0.00000 -0.00814 0.00047 0.00000 0.00000 87 5D+1 -0.00455 0.00000 0.00000 0.00000 -0.00339 88 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 89 5D+2 0.00000 0.00285 0.00447 0.00000 0.00000 90 5D-2 0.00000 0.00000 0.00000 -0.00732 0.00000 91 6 H 1S 0.00001 0.05917 0.06699 0.00000 0.00001 92 2S 0.00001 0.05618 0.08376 0.00000 0.00001 93 3S 0.00000 -0.00235 0.02848 0.00000 0.00000 94 4PX 0.00000 -0.01390 -0.00772 0.00000 0.00000 95 4PY 0.00000 0.00000 0.00000 0.00698 0.00000 96 4PZ 0.01819 0.00000 0.00000 0.00000 0.01890 97 7 H 1S 0.00000 -0.03050 0.00837 0.01237 0.00000 98 2S 0.00000 -0.04525 0.01283 0.02259 0.00000 99 3S 0.00000 -0.02080 0.00587 0.01548 0.00000 100 4PX 0.00000 0.00333 -0.00231 -0.00270 0.00000 101 4PY 0.00000 -0.00115 0.00103 -0.00133 0.00000 102 4PZ 0.00408 0.00000 0.00000 0.00000 0.00335 103 8 H 1S 0.00000 0.02054 -0.00053 -0.01209 0.00000 104 2S 0.00000 0.03235 -0.00380 -0.01992 0.00000 105 3S 0.00000 0.01722 -0.00535 -0.01570 0.00000 106 4PX 0.00000 0.00190 0.00062 0.00062 0.00000 107 4PY 0.00000 0.00043 0.00032 -0.00050 0.00000 108 4PZ -0.00394 0.00000 0.00000 0.00000 -0.00561 109 9 H 1S 0.00000 0.02054 -0.00053 0.01209 0.00000 110 2S 0.00000 0.03235 -0.00380 0.01992 0.00000 111 3S 0.00000 0.01722 -0.00535 0.01570 0.00000 112 4PX 0.00000 0.00190 0.00062 -0.00062 0.00000 113 4PY 0.00000 -0.00043 -0.00032 -0.00050 0.00000 114 4PZ -0.00394 0.00000 0.00000 0.00000 -0.00561 115 10 H 1S 0.00000 -0.03050 0.00837 -0.01237 0.00000 116 2S 0.00000 -0.04525 0.01282 -0.02259 0.00000 117 3S 0.00000 -0.02080 0.00587 -0.01548 0.00000 118 4PX 0.00000 0.00333 -0.00231 0.00270 0.00000 119 4PY 0.00000 0.00115 -0.00103 -0.00133 0.00000 120 4PZ 0.00408 0.00000 0.00000 0.00000 0.00335 86 87 88 89 90 86 5D 0 0.00036 87 5D+1 0.00000 0.00029 88 5D-1 0.00000 0.00000 0.00122 89 5D+2 -0.00012 0.00000 0.00000 0.00130 90 5D-2 0.00000 0.00000 0.00000 0.00000 0.00106 91 6 H 1S -0.00238 0.00000 0.00000 0.00646 0.00000 92 2S -0.00281 0.00000 0.00000 0.00959 0.00000 93 3S -0.00040 0.00000 0.00000 0.00393 0.00000 94 4PX 0.00051 0.00000 0.00000 -0.00070 0.00000 95 4PY 0.00000 0.00000 0.00000 0.00000 -0.00052 96 4PZ 0.00000 -0.00021 0.00000 0.00000 0.00000 97 7 H 1S -0.00005 0.00000 0.00000 -0.00466 -0.00244 98 2S 0.00015 0.00000 0.00000 -0.00658 -0.00410 99 3S 0.00031 0.00000 0.00000 -0.00263 -0.00259 100 4PX -0.00003 0.00000 0.00000 -0.00007 0.00010 101 4PY -0.00004 0.00000 0.00000 -0.00062 -0.00009 102 4PZ 0.00000 -0.00021 -0.00077 0.00000 0.00000 103 8 H 1S 0.00061 0.00000 0.00000 -0.00067 -0.00109 104 2S 0.00080 0.00000 0.00000 -0.00092 -0.00168 105 3S 0.00037 0.00000 0.00000 -0.00043 -0.00093 106 4PX 0.00006 0.00000 0.00000 0.00008 -0.00001 107 4PY 0.00003 0.00000 0.00000 -0.00028 -0.00019 108 4PZ 0.00000 -0.00022 -0.00045 0.00000 0.00000 109 9 H 1S 0.00061 0.00000 0.00000 -0.00067 0.00109 110 2S 0.00080 0.00000 0.00000 -0.00092 0.00168 111 3S 0.00037 0.00000 0.00000 -0.00043 0.00093 112 4PX 0.00006 0.00000 0.00000 0.00008 0.00001 113 4PY -0.00003 0.00000 0.00000 0.00028 -0.00019 114 4PZ 0.00000 -0.00022 0.00045 0.00000 0.00000 115 10 H 1S -0.00005 0.00000 0.00000 -0.00466 0.00244 116 2S 0.00015 0.00000 0.00000 -0.00658 0.00410 117 3S 0.00031 0.00000 0.00000 -0.00263 0.00259 118 4PX -0.00003 0.00000 0.00000 -0.00007 -0.00010 119 4PY 0.00004 0.00000 0.00000 0.00062 -0.00009 120 4PZ 0.00000 -0.00021 0.00077 0.00000 0.00000 91 92 93 94 95 91 6 H 1S 0.08217 92 2S 0.10215 0.13214 93 3S 0.03046 0.04274 0.01648 94 4PX -0.01138 -0.01358 -0.00344 0.00175 95 4PY 0.00000 0.00000 0.00000 0.00000 0.00047 96 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 7 H 1S -0.00471 -0.01006 -0.00512 0.00031 0.00114 98 2S -0.00682 -0.01466 -0.00746 0.00053 0.00196 99 3S -0.00310 -0.00644 -0.00333 0.00034 0.00122 100 4PX -0.00129 -0.00187 -0.00092 0.00009 -0.00019 101 4PY -0.00023 -0.00125 -0.00090 -0.00006 -0.00005 102 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 8 H 1S -0.00378 -0.01183 -0.00639 0.00040 -0.00066 104 2S -0.00686 -0.01845 -0.00963 0.00069 -0.00110 105 3S -0.00540 -0.01104 -0.00517 0.00054 -0.00091 106 4PX 0.00026 -0.00022 -0.00015 -0.00001 0.00004 107 4PY -0.00037 -0.00120 -0.00082 0.00001 -0.00002 108 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 9 H 1S -0.00378 -0.01183 -0.00639 0.00040 0.00066 110 2S -0.00686 -0.01845 -0.00963 0.00069 0.00110 111 3S -0.00540 -0.01104 -0.00517 0.00054 0.00091 112 4PX 0.00026 -0.00022 -0.00015 -0.00001 -0.00004 113 4PY 0.00037 0.00120 0.00082 -0.00001 -0.00002 114 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 10 H 1S -0.00471 -0.01006 -0.00512 0.00031 -0.00114 116 2S -0.00682 -0.01466 -0.00746 0.00053 -0.00196 117 3S -0.00310 -0.00644 -0.00333 0.00034 -0.00122 118 4PX -0.00129 -0.00187 -0.00092 0.00009 0.00019 119 4PY 0.00023 0.00125 0.00090 0.00006 -0.00005 120 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 97 98 99 100 96 4PZ 0.00117 97 7 H 1S 0.00000 0.08138 98 2S 0.00000 0.11350 0.15936 99 3S 0.00000 0.04163 0.05999 0.02523 100 4PX 0.00000 -0.00372 -0.00509 -0.00156 0.00041 101 4PY 0.00000 0.00960 0.01323 0.00451 -0.00039 102 4PZ 0.00021 0.00000 0.00000 0.00000 0.00000 103 8 H 1S 0.00000 -0.00364 -0.00515 -0.00332 0.00048 104 2S 0.00000 -0.00546 -0.00764 -0.00469 0.00092 105 3S 0.00000 -0.00352 -0.00476 -0.00228 0.00089 106 4PX 0.00000 -0.00045 -0.00080 -0.00084 -0.00015 107 4PY 0.00000 0.00134 0.00207 0.00114 0.00008 108 4PZ -0.00034 0.00000 0.00000 0.00000 0.00000 109 9 H 1S 0.00000 -0.00305 -0.00516 -0.00416 -0.00041 110 2S 0.00000 -0.00709 -0.01124 -0.00760 -0.00057 111 3S 0.00000 -0.00588 -0.00877 -0.00517 -0.00045 112 4PX 0.00000 -0.00037 -0.00069 -0.00061 -0.00002 113 4PY 0.00000 -0.00016 -0.00024 -0.00019 -0.00004 114 4PZ -0.00034 0.00000 0.00000 0.00000 0.00000 115 10 H 1S 0.00000 -0.00295 -0.00697 -0.00583 0.00025 116 2S 0.00000 -0.00697 -0.01368 -0.00948 0.00060 117 3S 0.00000 -0.00583 -0.00948 -0.00482 0.00058 118 4PX 0.00000 0.00025 0.00060 0.00058 0.00003 119 4PY 0.00000 -0.00008 0.00013 0.00035 0.00003 120 4PZ 0.00021 0.00000 0.00000 0.00000 0.00000 101 102 103 104 105 101 4PY 0.00129 102 4PZ 0.00000 0.00064 103 8 H 1S 0.00131 0.00000 0.08152 104 2S 0.00189 0.00000 0.11320 0.15800 105 3S 0.00088 0.00000 0.04593 0.06556 0.03038 106 4PX 0.00010 0.00000 0.00791 0.01078 0.00388 107 4PY 0.00023 0.00000 0.00592 0.00811 0.00296 108 4PZ 0.00000 0.00042 0.00000 0.00000 0.00000 109 9 H 1S -0.00009 0.00000 -0.00407 -0.00751 -0.00650 110 2S -0.00050 0.00000 -0.00751 -0.01305 -0.01026 111 3S -0.00062 0.00000 -0.00650 -0.01026 -0.00653 112 4PX 0.00005 0.00000 0.00123 0.00172 0.00081 113 4PY 0.00000 0.00000 0.00070 0.00134 0.00130 114 4PZ 0.00000 -0.00016 0.00000 0.00000 0.00000 115 10 H 1S 0.00008 0.00000 -0.00305 -0.00709 -0.00588 116 2S -0.00013 0.00000 -0.00516 -0.01124 -0.00877 117 3S -0.00035 0.00000 -0.00416 -0.00760 -0.00517 118 4PX -0.00003 0.00000 -0.00041 -0.00057 -0.00045 119 4PY -0.00005 0.00000 0.00009 0.00050 0.00062 120 4PZ 0.00000 -0.00034 0.00000 0.00000 0.00000 106 107 108 109 110 106 4PX 0.00098 107 4PY 0.00047 0.00069 108 4PZ 0.00000 0.00000 0.00060 109 9 H 1S 0.00123 -0.00070 0.00000 0.08152 110 2S 0.00172 -0.00134 0.00000 0.11320 0.15800 111 3S 0.00081 -0.00130 0.00000 0.04593 0.06556 112 4PX 0.00023 -0.00001 0.00000 0.00791 0.01078 113 4PY 0.00001 -0.00015 0.00000 -0.00592 -0.00811 114 4PZ 0.00000 0.00000 0.00026 0.00000 0.00000 115 10 H 1S -0.00037 0.00016 0.00000 -0.00364 -0.00546 116 2S -0.00069 0.00024 0.00000 -0.00515 -0.00764 117 3S -0.00061 0.00019 0.00000 -0.00332 -0.00469 118 4PX -0.00002 0.00004 0.00000 0.00048 0.00092 119 4PY -0.00005 0.00000 0.00000 -0.00131 -0.00189 120 4PZ 0.00000 0.00000 -0.00016 0.00000 0.00000 111 112 113 114 115 111 3S 0.03038 112 4PX 0.00388 0.00098 113 4PY -0.00296 -0.00047 0.00070 114 4PZ 0.00000 0.00000 0.00000 0.00060 115 10 H 1S -0.00352 -0.00045 -0.00134 0.00000 0.08138 116 2S -0.00476 -0.00080 -0.00207 0.00000 0.11350 117 3S -0.00228 -0.00084 -0.00114 0.00000 0.04163 118 4PX 0.00089 -0.00015 -0.00008 0.00000 -0.00372 119 4PY -0.00088 -0.00010 0.00023 0.00000 -0.00960 120 4PZ 0.00000 0.00000 0.00000 0.00042 0.00000 116 117 118 119 120 116 2S 0.15936 117 3S 0.05999 0.02523 118 4PX -0.00509 -0.00156 0.00041 119 4PY -0.01323 -0.00451 0.00039 0.00129 120 4PZ 0.00000 0.00000 0.00000 0.00000 0.00064 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 0.65825 2 2S 0.49160 0.48843 3 2PX 0.00000 0.00000 0.08713 4 2PY 0.00000 0.00000 0.00000 0.08171 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.08132 6 3S -0.02678 -0.05950 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.07690 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.07085 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.07691 10 4S -0.00911 -0.01665 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 0.01338 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00992 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.02690 14 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 15 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 2 C 1S 0.00000 0.00000 -0.00005 0.00000 0.00000 20 2S 0.00000 0.00000 -0.00004 0.00000 0.00000 21 2PX -0.00005 -0.00004 0.00246 0.00023 0.00000 22 2PY -0.00001 0.00000 0.00038 0.00000 0.00000 23 2PZ 0.00000 0.00000 0.00000 0.00000 0.00026 24 3S -0.00046 -0.00076 0.00716 0.00063 0.00000 25 3PX -0.00188 -0.00324 0.01556 0.00177 0.00000 26 3PY -0.00023 -0.00040 0.00288 -0.00005 0.00000 27 3PZ 0.00000 0.00000 0.00000 0.00000 0.00412 28 4S -0.00014 -0.00039 0.00212 0.00055 0.00000 29 4PX -0.00096 -0.00205 0.00225 0.00050 0.00000 30 4PY -0.00009 -0.00017 0.00106 0.00016 0.00000 31 4PZ 0.00000 0.00000 0.00000 0.00000 0.00648 32 5D 0 -0.00008 -0.00011 0.00025 0.00005 0.00000 33 5D+1 0.00000 0.00000 0.00000 0.00000 0.00086 34 5D-1 0.00000 0.00000 0.00000 0.00000 0.00012 35 5D+2 -0.00026 -0.00038 0.00087 0.00075 0.00000 36 5D-2 -0.00014 -0.00022 0.00068 0.00018 0.00000 37 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 2S 0.00000 0.00000 0.00000 0.00000 0.00000 39 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 3S 0.00000 0.00000 -0.00002 -0.00003 0.00000 43 3PX 0.00000 0.00000 0.00000 -0.00003 0.00000 44 3PY 0.00000 0.00000 -0.00007 -0.00001 0.00000 45 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 46 4S -0.00006 -0.00006 0.00014 -0.00063 0.00000 47 4PX -0.00004 -0.00002 0.00012 -0.00010 0.00000 48 4PY 0.00011 0.00021 -0.00060 -0.00033 0.00000 49 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00060 50 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 51 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 52 5D-1 0.00000 0.00000 0.00000 0.00000 0.00001 53 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 54 5D-2 0.00000 0.00000 0.00003 0.00001 0.00000 55 4 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 -0.00006 0.00000 61 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 62 3PY 0.00001 0.00001 0.00000 -0.00017 0.00000 63 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 64 4S 0.00019 0.00027 0.00000 -0.00085 0.00000 65 4PX 0.00000 0.00000 -0.00016 0.00000 0.00000 66 4PY 0.00052 0.00079 0.00000 -0.00137 0.00000 67 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00149 68 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 69 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 70 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 71 5D+2 0.00000 0.00000 0.00000 0.00005 0.00000 72 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 73 5 N 1S 0.00000 0.00000 -0.00001 -0.00002 0.00000 74 2S 0.00000 0.00000 -0.00001 -0.00001 0.00000 75 2PX 0.00000 0.00000 0.00012 0.00031 0.00000 76 2PY -0.00001 0.00000 0.00042 0.00061 0.00000 77 2PZ 0.00000 0.00000 0.00000 0.00000 0.00007 78 3S -0.00013 -0.00020 0.00186 0.00331 0.00000 79 3PX -0.00027 -0.00044 0.00101 0.00392 0.00000 80 3PY -0.00058 -0.00097 0.00529 0.00688 0.00000 81 3PZ 0.00000 0.00000 0.00000 0.00000 0.00165 82 4S -0.00062 -0.00089 0.00163 0.00492 0.00000 83 4PX -0.00085 -0.00139 -0.00023 0.00327 0.00000 84 4PY -0.00124 -0.00214 0.00479 0.00237 0.00000 85 4PZ 0.00000 0.00000 0.00000 0.00000 0.00405 86 5D 0 -0.00003 -0.00003 0.00002 0.00010 0.00000 87 5D+1 0.00000 0.00000 0.00000 0.00000 0.00008 88 5D-1 0.00000 0.00000 0.00000 0.00000 0.00038 89 5D+2 -0.00001 -0.00002 0.00044 -0.00003 0.00000 90 5D-2 -0.00008 -0.00012 -0.00002 0.00073 0.00000 91 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00001 0.00002 -0.00034 -0.00007 0.00000 93 3S 0.00004 0.00008 -0.00062 -0.00009 0.00000 94 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 95 4PY 0.00000 0.00000 0.00001 0.00000 0.00000 96 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 7 H 1S -0.00028 -0.00040 0.00139 0.00691 0.00000 98 2S -0.00246 -0.00424 0.00319 0.01588 0.00000 99 3S -0.00018 -0.00044 0.00054 0.00247 0.00000 100 4PX -0.00009 -0.00015 0.00008 0.00062 0.00000 101 4PY -0.00051 -0.00073 0.00081 0.00171 0.00000 102 4PZ 0.00000 0.00000 0.00000 0.00000 0.00070 103 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00001 0.00002 -0.00023 0.00000 0.00000 105 3S 0.00014 0.00024 -0.00066 -0.00001 0.00000 106 4PX 0.00000 0.00000 0.00001 0.00000 0.00000 107 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 108 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 110 2S 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S -0.00001 -0.00002 0.00006 0.00003 0.00000 112 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 113 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 116 2S 0.00000 0.00000 0.00000 0.00000 0.00000 117 3S 0.00000 0.00000 0.00001 0.00008 0.00000 118 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3S 0.43039 7 3PX 0.00000 0.17178 8 3PY 0.00000 0.00000 0.15544 9 3PZ 0.00000 0.00000 0.00000 0.18383 10 4S 0.17871 0.00000 0.00000 0.00000 0.17178 11 4PX 0.00000 0.05517 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.04043 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.11982 0.00000 14 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 15 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 2 C 1S -0.00047 -0.00176 -0.00014 0.00000 0.00035 20 2S -0.00078 -0.00303 -0.00024 0.00000 0.00025 21 2PX 0.00779 0.01561 0.00159 0.00000 0.00501 22 2PY 0.00087 0.00269 0.00002 0.00000 0.00059 23 2PZ 0.00000 0.00000 0.00000 0.00420 0.00000 24 3S 0.01787 0.03837 0.00307 0.00000 0.00297 25 3PX 0.04136 0.04532 0.00578 0.00000 0.02375 26 3PY 0.00508 0.00967 -0.00008 0.00000 0.00316 27 3PZ 0.00000 0.00000 0.00000 0.02379 0.00000 28 4S 0.00692 0.01063 0.00249 0.00000 -0.02157 29 4PX 0.02528 0.00635 0.00185 0.00000 0.01562 30 4PY 0.00193 0.00422 0.00111 0.00000 0.00195 31 4PZ 0.00000 0.00000 0.00000 0.03413 0.00000 32 5D 0 0.00066 0.00039 0.00008 0.00000 0.00001 33 5D+1 0.00000 0.00000 0.00000 0.00343 0.00000 34 5D-1 0.00000 0.00000 0.00000 0.00047 0.00000 35 5D+2 0.00245 0.00106 0.00198 0.00000 0.00050 36 5D-2 0.00163 0.00128 0.00093 0.00000 0.00076 37 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00010 38 2S 0.00000 0.00000 0.00000 0.00000 0.00019 39 2PX -0.00002 0.00001 -0.00004 0.00000 -0.00089 40 2PY -0.00003 -0.00007 -0.00001 0.00000 -0.00054 41 2PZ 0.00000 0.00000 0.00000 -0.00002 0.00000 42 3S -0.00041 -0.00029 -0.00063 0.00000 -0.00415 43 3PX -0.00037 0.00013 -0.00065 0.00000 -0.00527 44 3PY -0.00051 -0.00090 -0.00008 0.00000 -0.00307 45 3PZ 0.00000 0.00000 0.00000 -0.00035 0.00000 46 4S -0.00031 0.00104 -0.00376 0.00000 0.00280 47 4PX -0.00079 0.00047 -0.00078 0.00000 -0.00690 48 4PY -0.00345 -0.00292 -0.00141 0.00000 -0.00526 49 4PZ 0.00000 0.00000 0.00000 -0.00366 0.00000 50 5D 0 0.00002 0.00003 0.00004 0.00000 -0.00003 51 5D+1 0.00000 0.00000 0.00000 -0.00005 0.00000 52 5D-1 0.00000 0.00000 0.00000 0.00018 0.00000 53 5D+2 0.00004 0.00005 0.00003 0.00000 0.00006 54 5D-2 0.00023 0.00037 0.00011 0.00000 0.00054 55 4 C 1S 0.00000 0.00000 0.00001 0.00000 0.00019 56 2S 0.00000 0.00000 0.00001 0.00000 0.00027 57 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 58 2PY -0.00006 0.00000 -0.00017 0.00000 -0.00085 59 2PZ 0.00000 0.00000 0.00000 -0.00004 0.00000 60 3S -0.00043 0.00000 -0.00117 0.00000 -0.00400 61 3PX 0.00000 -0.00006 0.00000 0.00000 0.00000 62 3PY -0.00117 0.00000 -0.00227 0.00000 -0.00509 63 3PZ 0.00000 0.00000 0.00000 -0.00098 0.00000 64 4S -0.00400 0.00000 -0.00509 0.00000 -0.00893 65 4PX 0.00000 -0.00085 0.00000 0.00000 0.00000 66 4PY -0.00928 0.00000 -0.00672 0.00000 -0.01005 67 4PZ 0.00000 0.00000 0.00000 -0.00963 0.00000 68 5D 0 0.00001 0.00000 0.00006 0.00000 -0.00004 69 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 70 5D-1 0.00000 0.00000 0.00000 0.00009 0.00000 71 5D+2 0.00019 0.00000 0.00070 0.00000 0.00010 72 5D-2 0.00000 -0.00004 0.00000 0.00000 0.00000 73 5 N 1S -0.00021 -0.00046 -0.00080 0.00000 0.00055 74 2S -0.00034 -0.00077 -0.00136 0.00000 0.00075 75 2PX 0.00140 0.00078 0.00342 0.00000 0.00054 76 2PY 0.00316 0.00469 0.00541 0.00000 0.00021 77 2PZ 0.00000 0.00000 0.00000 0.00167 0.00000 78 3S 0.00820 0.01276 0.02202 0.00000 -0.00796 79 3PX 0.00899 0.00161 0.01556 0.00000 0.00301 80 3PY 0.02063 0.02112 0.02095 0.00000 0.00148 81 3PZ 0.00000 0.00000 0.00000 0.01102 0.00000 82 4S 0.00756 0.00828 0.02329 0.00000 -0.01917 83 4PX 0.01188 -0.00203 0.01234 0.00000 0.00229 84 4PY 0.02076 0.01820 0.00508 0.00000 -0.00514 85 4PZ 0.00000 0.00000 0.00000 0.01926 0.00000 86 5D 0 0.00036 0.00004 0.00018 0.00000 0.00000 87 5D+1 0.00000 0.00000 0.00000 0.00040 0.00000 88 5D-1 0.00000 0.00000 0.00000 0.00185 0.00000 89 5D+2 0.00023 0.00152 0.00011 0.00000 0.00010 90 5D-2 0.00159 0.00000 0.00149 0.00000 0.00026 91 6 H 1S -0.00007 -0.00020 -0.00009 0.00000 -0.00117 92 2S -0.00104 -0.00328 -0.00073 0.00000 -0.00505 93 3S -0.00144 -0.00355 -0.00060 0.00000 -0.00343 94 4PX -0.00002 0.00000 -0.00002 0.00000 -0.00021 95 4PY 0.00004 0.00015 0.00006 0.00000 -0.00003 96 4PZ 0.00000 0.00000 0.00000 0.00003 0.00000 97 7 H 1S 0.01752 0.00666 0.03286 0.00000 0.01801 98 2S 0.04751 0.01200 0.05970 0.00000 0.05053 99 3S 0.00652 0.00253 0.01169 0.00000 0.01473 100 4PX 0.00107 0.00062 0.00143 0.00000 0.00050 101 4PY 0.00458 0.00188 0.00272 0.00000 0.00166 102 4PZ 0.00000 0.00000 0.00000 0.00302 0.00000 103 8 H 1S -0.00005 -0.00014 0.00000 0.00000 -0.00159 104 2S -0.00128 -0.00222 0.00002 0.00000 -0.00776 105 3S -0.00374 -0.00372 -0.00004 0.00000 -0.01003 106 4PX 0.00003 0.00017 0.00000 0.00000 0.00004 107 4PY -0.00001 -0.00003 -0.00001 0.00000 -0.00003 108 4PZ 0.00000 0.00000 0.00000 0.00004 0.00000 109 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00011 110 2S 0.00001 0.00002 0.00001 0.00000 0.00095 111 3S 0.00040 0.00044 0.00022 0.00000 0.00290 112 4PX 0.00000 0.00000 0.00000 0.00000 0.00001 113 4PY 0.00000 0.00000 0.00000 0.00000 0.00002 114 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00007 116 2S 0.00001 0.00000 0.00004 0.00000 0.00057 117 3S 0.00016 0.00004 0.00060 0.00000 0.00106 118 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 4PY 0.00000 0.00000 0.00000 0.00000 0.00004 120 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 4PX 0.04828 12 4PY 0.00000 0.03344 13 4PZ 0.00000 0.00000 0.19083 14 5D 0 0.00000 0.00000 0.00000 0.00064 15 5D+1 0.00000 0.00000 0.00000 0.00000 0.00164 16 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 2 C 1S -0.00051 0.00019 0.00000 -0.00007 0.00000 20 2S -0.00119 0.00018 0.00000 -0.00011 0.00000 21 2PX 0.00264 0.00050 0.00000 0.00022 0.00000 22 2PY 0.00131 -0.00059 0.00000 -0.00001 0.00000 23 2PZ 0.00000 0.00000 0.00684 0.00000 0.00091 24 3S 0.01598 0.00024 0.00000 0.00061 0.00000 25 3PX 0.00740 0.00205 0.00000 0.00035 0.00000 26 3PY 0.00550 -0.00320 0.00000 -0.00001 0.00000 27 3PZ 0.00000 0.00000 0.03514 0.00000 0.00361 28 4S -0.00181 0.00042 0.00000 0.00011 0.00000 29 4PX -0.00175 0.00092 0.00000 -0.00002 0.00000 30 4PY 0.00408 -0.00233 0.00000 0.00000 0.00000 31 4PZ 0.00000 0.00000 0.06616 0.00000 0.00254 32 5D 0 -0.00001 0.00000 0.00000 0.00003 0.00000 33 5D+1 0.00000 0.00000 0.00229 0.00000 0.00011 34 5D-1 0.00000 0.00000 0.00044 0.00000 -0.00009 35 5D+2 -0.00037 0.00047 0.00000 0.00000 0.00000 36 5D-2 0.00012 0.00007 0.00000 0.00000 0.00000 37 3 C 1S 0.00011 0.00023 0.00000 0.00000 0.00000 38 2S 0.00020 0.00042 0.00000 0.00000 0.00000 39 2PX -0.00015 -0.00079 0.00000 0.00000 0.00000 40 2PY -0.00101 -0.00037 0.00000 0.00000 0.00000 41 2PZ 0.00000 0.00000 -0.00073 0.00000 0.00000 42 3S -0.00307 -0.00624 0.00000 0.00002 0.00000 43 3PX -0.00050 -0.00407 0.00000 0.00003 0.00000 44 3PY -0.00496 -0.00163 0.00000 0.00005 0.00000 45 3PZ 0.00000 0.00000 -0.00470 0.00000 0.00012 46 4S 0.00092 -0.00753 0.00000 0.00001 0.00000 47 4PX 0.00003 -0.00345 0.00000 0.00001 0.00000 48 4PY -0.00676 -0.00205 0.00000 0.00002 0.00000 49 4PZ 0.00000 0.00000 -0.01756 0.00000 0.00049 50 5D 0 0.00000 -0.00003 0.00000 0.00000 0.00000 51 5D+1 0.00000 0.00000 -0.00033 0.00000 0.00000 52 5D-1 0.00000 0.00000 0.00073 0.00000 0.00002 53 5D+2 -0.00002 -0.00004 0.00000 0.00000 0.00000 54 5D-2 0.00019 0.00013 0.00000 0.00001 0.00000 55 4 C 1S 0.00000 0.00052 0.00000 0.00000 0.00000 56 2S 0.00000 0.00079 0.00000 0.00000 0.00000 57 2PX -0.00016 0.00000 0.00000 0.00000 0.00000 58 2PY 0.00000 -0.00137 0.00000 0.00000 0.00000 59 2PZ 0.00000 0.00000 -0.00149 0.00000 0.00000 60 3S 0.00000 -0.00928 0.00000 0.00001 0.00000 61 3PX -0.00085 0.00000 0.00000 0.00000 0.00000 62 3PY 0.00000 -0.00672 0.00000 0.00006 0.00000 63 3PZ 0.00000 0.00000 -0.00963 0.00000 0.00000 64 4S 0.00000 -0.01005 0.00000 -0.00004 0.00000 65 4PX -0.00175 0.00000 0.00000 0.00000 0.00000 66 4PY 0.00000 -0.00568 0.00000 -0.00004 0.00000 67 4PZ 0.00000 0.00000 -0.03814 0.00000 0.00000 68 5D 0 0.00000 -0.00004 0.00000 0.00000 0.00000 69 5D+1 0.00000 0.00000 0.00000 0.00000 0.00001 70 5D-1 0.00000 0.00000 0.00016 0.00000 0.00000 71 5D+2 0.00000 0.00023 0.00000 0.00002 0.00000 72 5D-2 -0.00036 0.00000 0.00000 0.00000 0.00000 73 5 N 1S -0.00020 0.00026 0.00000 -0.00006 0.00000 74 2S -0.00032 0.00016 0.00000 -0.00010 0.00000 75 2PX -0.00028 0.00045 0.00000 0.00016 0.00000 76 2PY 0.00130 0.00031 0.00000 0.00024 0.00000 77 2PZ 0.00000 0.00000 0.00215 0.00000 0.00044 78 3S 0.00382 0.00264 0.00000 0.00110 0.00000 79 3PX -0.00174 0.00217 0.00000 0.00041 0.00000 80 3PY 0.00623 0.00063 0.00000 0.00064 0.00000 81 3PZ 0.00000 0.00000 0.01232 0.00000 0.00222 82 4S 0.00054 0.00667 0.00000 0.00042 0.00000 83 4PX -0.00242 0.00247 0.00000 0.00001 0.00000 84 4PY 0.00947 -0.00249 0.00000 0.00001 0.00000 85 4PZ 0.00000 0.00000 0.02513 0.00000 0.00262 86 5D 0 0.00000 0.00000 0.00000 0.00003 0.00000 87 5D+1 0.00000 0.00000 0.00017 0.00000 -0.00001 88 5D-1 0.00000 0.00000 0.00134 0.00000 -0.00005 89 5D+2 0.00036 0.00007 0.00000 0.00000 0.00000 90 5D-2 0.00003 0.00003 0.00000 0.00002 0.00000 91 6 H 1S -0.00135 -0.00042 0.00000 -0.00001 0.00000 92 2S -0.00583 -0.00130 0.00000 -0.00004 0.00000 93 3S -0.00418 -0.00051 0.00000 -0.00002 0.00000 94 4PX -0.00006 -0.00009 0.00000 0.00000 0.00000 95 4PY 0.00022 0.00001 0.00000 0.00000 0.00000 96 4PZ 0.00000 0.00000 0.00019 0.00000 0.00001 97 7 H 1S 0.00385 0.01543 0.00000 0.00043 0.00000 98 2S 0.00928 0.03673 0.00000 0.00030 0.00000 99 3S 0.00336 0.01147 0.00000 0.00000 0.00000 100 4PX 0.00040 0.00022 0.00000 0.00000 0.00000 101 4PY 0.00041 -0.00020 0.00000 0.00003 0.00000 102 4PZ 0.00000 0.00000 0.00309 0.00000 -0.00003 103 8 H 1S -0.00160 0.00003 0.00000 0.00000 0.00000 104 2S -0.00633 0.00011 0.00000 -0.00001 0.00000 105 3S -0.00572 0.00004 0.00000 -0.00001 0.00000 106 4PX 0.00029 0.00000 0.00000 0.00000 0.00000 107 4PY -0.00008 -0.00008 0.00000 0.00000 0.00000 108 4PZ 0.00000 0.00000 0.00040 0.00000 0.00001 109 9 H 1S 0.00015 0.00009 0.00000 0.00000 0.00000 110 2S 0.00112 0.00072 0.00000 0.00000 0.00000 111 3S 0.00241 0.00145 0.00000 0.00000 0.00000 112 4PX 0.00001 0.00001 0.00000 0.00000 0.00000 113 4PY 0.00000 0.00001 0.00000 0.00000 0.00000 114 4PZ 0.00000 0.00000 -0.00002 0.00000 0.00000 115 10 H 1S 0.00001 0.00013 0.00000 0.00000 0.00000 116 2S 0.00010 0.00106 0.00000 0.00000 0.00000 117 3S 0.00015 0.00206 0.00000 0.00000 0.00000 118 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 4PY 0.00000 0.00003 0.00000 0.00000 0.00000 120 4PZ 0.00000 0.00000 -0.00003 0.00000 0.00000 16 17 18 19 20 16 5D-1 0.00106 17 5D+2 0.00000 0.00185 18 5D-2 0.00000 0.00000 0.00362 19 2 C 1S 0.00000 -0.00021 -0.00013 0.65828 20 2S 0.00000 -0.00033 -0.00021 0.49163 0.48846 21 2PX 0.00000 0.00036 0.00117 0.00000 0.00000 22 2PY 0.00000 0.00054 0.00032 0.00000 0.00000 23 2PZ 0.00007 0.00000 0.00000 0.00000 0.00000 24 3S 0.00000 0.00228 0.00142 -0.02618 -0.05840 25 3PX 0.00000 0.00048 0.00217 0.00000 0.00000 26 3PY 0.00000 0.00145 0.00176 0.00000 0.00000 27 3PZ 0.00027 0.00000 0.00000 0.00000 0.00000 28 4S 0.00000 0.00063 0.00006 -0.01176 -0.02016 29 4PX 0.00000 -0.00014 0.00014 0.00000 0.00000 30 4PY 0.00000 0.00034 0.00073 0.00000 0.00000 31 4PZ 0.00009 0.00000 0.00000 0.00000 0.00000 32 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 33 5D+1 0.00010 0.00000 0.00000 0.00000 0.00000 34 5D-1 -0.00001 0.00000 0.00000 0.00000 0.00000 35 5D+2 0.00000 -0.00002 -0.00029 0.00000 0.00000 36 5D-2 0.00000 0.00000 -0.00027 0.00000 0.00000 37 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 2S 0.00000 0.00000 0.00000 0.00000 0.00000 39 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 2PY 0.00000 0.00000 0.00004 -0.00003 -0.00002 41 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 3S 0.00000 0.00002 0.00028 -0.00032 -0.00052 43 3PX 0.00000 -0.00005 0.00006 0.00000 0.00000 44 3PY 0.00000 0.00003 0.00069 -0.00153 -0.00266 45 3PZ 0.00001 0.00000 0.00000 0.00000 0.00000 46 4S 0.00000 0.00004 0.00067 0.00000 -0.00027 47 4PX 0.00000 -0.00012 0.00007 0.00000 0.00000 48 4PY 0.00000 -0.00006 0.00053 -0.00067 -0.00163 49 4PZ -0.00008 0.00000 0.00000 0.00000 0.00000 50 5D 0 0.00000 0.00000 0.00001 -0.00006 -0.00009 51 5D+1 0.00001 0.00000 0.00000 0.00000 0.00000 52 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 53 5D+2 0.00000 0.00001 0.00002 -0.00027 -0.00043 54 5D-2 0.00000 0.00001 0.00007 0.00000 0.00000 55 4 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 0.00005 0.00000 0.00000 0.00000 59 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 3S 0.00000 0.00019 0.00000 0.00000 0.00000 61 3PX 0.00000 0.00000 -0.00004 0.00000 0.00000 62 3PY 0.00000 0.00070 0.00000 0.00000 0.00000 63 3PZ 0.00009 0.00000 0.00000 0.00000 0.00000 64 4S 0.00000 0.00010 0.00000 0.00010 0.00019 65 4PX 0.00000 0.00000 -0.00036 0.00011 0.00020 66 4PY 0.00000 0.00023 0.00000 0.00023 0.00042 67 4PZ 0.00016 0.00000 0.00000 0.00000 0.00000 68 5D 0 0.00000 0.00002 0.00000 0.00000 0.00000 69 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 70 5D-1 0.00004 0.00000 0.00000 0.00000 0.00000 71 5D+2 0.00000 0.00008 0.00000 0.00000 0.00000 72 5D-2 0.00000 0.00000 0.00003 0.00000 0.00000 73 5 N 1S 0.00000 -0.00004 -0.00029 0.00000 0.00000 74 2S 0.00000 -0.00006 -0.00047 0.00000 0.00000 75 2PX 0.00000 0.00087 0.00026 0.00000 0.00000 76 2PY 0.00000 -0.00002 0.00142 0.00000 0.00000 77 2PZ 0.00058 0.00000 0.00000 0.00000 0.00000 78 3S 0.00000 0.00066 0.00536 0.00000 0.00000 79 3PX 0.00000 0.00356 0.00051 0.00000 0.00000 80 3PY 0.00000 0.00018 0.00406 0.00000 0.00000 81 3PZ 0.00296 0.00000 0.00000 0.00000 0.00000 82 4S 0.00000 0.00024 0.00242 0.00000 0.00002 83 4PX 0.00000 0.00170 -0.00019 0.00000 0.00004 84 4PY 0.00000 0.00029 0.00059 0.00000 0.00001 85 4PZ 0.00287 0.00000 0.00000 0.00000 0.00000 86 5D 0 0.00000 0.00000 0.00001 0.00000 0.00000 87 5D+1 0.00008 0.00000 0.00000 0.00000 0.00000 88 5D-1 0.00004 0.00000 0.00000 0.00000 0.00000 89 5D+2 0.00000 -0.00024 0.00003 0.00000 0.00000 90 5D-2 0.00000 -0.00006 0.00008 0.00000 0.00000 91 6 H 1S 0.00000 0.00003 0.00000 0.00000 0.00000 92 2S 0.00000 0.00030 -0.00011 0.00000 0.00000 93 3S 0.00000 0.00010 -0.00011 -0.00001 -0.00002 94 4PX 0.00000 0.00001 0.00002 0.00000 0.00000 95 4PY 0.00000 0.00000 0.00002 0.00000 0.00000 96 4PZ 0.00001 0.00000 0.00000 0.00000 0.00000 97 7 H 1S 0.00000 0.00083 0.00166 0.00000 0.00000 98 2S 0.00000 0.00079 0.00155 0.00001 0.00002 99 3S 0.00000 0.00007 0.00013 0.00013 0.00022 100 4PX 0.00000 -0.00010 -0.00015 0.00000 0.00000 101 4PY 0.00000 0.00000 0.00002 0.00000 0.00000 102 4PZ -0.00019 0.00000 0.00000 0.00000 0.00000 103 8 H 1S 0.00000 0.00002 0.00001 -0.00027 -0.00038 104 2S 0.00000 0.00022 0.00014 -0.00255 -0.00432 105 3S 0.00000 0.00004 0.00008 -0.00036 -0.00067 106 4PX 0.00000 0.00003 0.00001 -0.00039 -0.00057 107 4PY 0.00000 0.00000 0.00000 -0.00022 -0.00032 108 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 110 2S 0.00000 0.00000 0.00000 0.00001 0.00001 111 3S 0.00000 0.00000 -0.00002 0.00011 0.00017 112 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 113 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 116 2S 0.00000 0.00000 0.00000 0.00000 0.00000 117 3S 0.00000 -0.00002 0.00000 0.00000 -0.00001 118 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 2PX 0.08841 22 2PY 0.00000 0.08616 23 2PZ 0.00000 0.00000 0.07596 24 3S 0.00000 0.00000 0.00000 0.41787 25 3PX 0.07691 0.00000 0.00000 0.00000 0.16921 26 3PY 0.00000 0.07661 0.00000 0.00000 0.00000 27 3PZ 0.00000 0.00000 0.07175 0.00000 0.00000 28 4S 0.00000 0.00000 0.00000 0.19491 0.00000 29 4PX 0.01243 0.00000 0.00000 0.00000 0.05103 30 4PY 0.00000 0.01418 0.00000 0.00000 0.00000 31 4PZ 0.00000 0.00000 0.02418 0.00000 0.00000 32 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 33 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 34 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 35 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 36 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 37 3 C 1S 0.00000 -0.00003 0.00000 -0.00032 0.00000 38 2S 0.00000 -0.00002 0.00000 -0.00052 0.00000 39 2PX 0.00001 0.00000 0.00000 0.00000 0.00028 40 2PY 0.00000 0.00224 0.00000 0.00654 0.00000 41 2PZ 0.00000 0.00000 0.00013 0.00000 0.00000 42 3S 0.00000 0.00654 0.00000 0.01322 0.00000 43 3PX 0.00028 0.00000 0.00000 0.00000 0.00181 44 3PY 0.00000 0.01778 0.00000 0.03810 0.00000 45 3PZ 0.00000 0.00000 0.00244 0.00000 0.00000 46 4S 0.00000 0.00492 0.00000 0.00792 0.00000 47 4PX 0.00110 0.00000 0.00000 0.00000 0.00543 48 4PY 0.00000 0.00424 0.00000 0.02291 0.00000 49 4PZ 0.00000 0.00000 0.00422 0.00000 0.00000 50 5D 0 0.00000 0.00025 0.00000 0.00064 0.00000 51 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 52 5D-1 0.00000 0.00000 0.00076 0.00000 0.00000 53 5D+2 0.00000 0.00133 0.00000 0.00362 0.00000 54 5D-2 0.00078 0.00000 0.00000 0.00000 0.00307 55 4 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 -0.00002 0.00000 58 2PY 0.00000 0.00000 0.00000 -0.00003 -0.00003 59 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 3S -0.00002 -0.00003 0.00000 -0.00041 -0.00037 61 3PX 0.00001 -0.00007 0.00000 -0.00029 0.00013 62 3PY -0.00004 -0.00001 0.00000 -0.00063 -0.00065 63 3PZ 0.00000 0.00000 -0.00002 0.00000 0.00000 64 4S -0.00089 -0.00054 0.00000 -0.00415 -0.00527 65 4PX -0.00015 -0.00101 0.00000 -0.00307 -0.00050 66 4PY -0.00079 -0.00037 0.00000 -0.00624 -0.00407 67 4PZ 0.00000 0.00000 -0.00073 0.00000 0.00000 68 5D 0 0.00000 0.00000 0.00000 0.00002 0.00003 69 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 70 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 71 5D+2 0.00000 0.00000 0.00000 0.00002 -0.00005 72 5D-2 0.00000 0.00004 0.00000 0.00028 0.00006 73 5 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 74 2S 0.00000 0.00000 0.00000 0.00000 0.00000 75 2PX 0.00000 0.00000 0.00000 -0.00003 -0.00006 76 2PY 0.00000 0.00000 0.00000 0.00000 -0.00002 77 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 78 3S -0.00001 0.00000 0.00000 -0.00025 -0.00057 79 3PX -0.00003 0.00000 0.00000 -0.00054 -0.00083 80 3PY -0.00001 0.00000 0.00000 -0.00003 -0.00021 81 3PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 82 4S -0.00042 -0.00016 0.00000 -0.00130 -0.00249 83 4PX 0.00001 0.00003 0.00000 -0.00173 0.00019 84 4PY -0.00045 -0.00002 0.00000 -0.00050 -0.00228 85 4PZ 0.00000 0.00000 -0.00077 0.00000 0.00000 86 5D 0 0.00000 0.00000 0.00000 0.00001 0.00003 87 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 88 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 89 5D+2 0.00001 0.00000 0.00000 0.00005 0.00018 90 5D-2 0.00000 0.00000 0.00000 0.00003 0.00012 91 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00002 0.00009 93 3S 0.00013 0.00000 0.00000 0.00045 0.00088 94 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 95 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 96 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 7 H 1S 0.00000 0.00000 0.00000 -0.00004 -0.00009 98 2S -0.00015 -0.00008 0.00000 -0.00105 -0.00159 99 3S -0.00040 -0.00029 0.00000 -0.00303 -0.00233 100 4PX 0.00000 0.00000 0.00000 0.00003 0.00009 101 4PY 0.00000 0.00000 0.00000 -0.00003 -0.00010 102 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 8 H 1S 0.00533 0.00294 0.00000 0.01661 0.02566 104 2S 0.01208 0.00662 0.00000 0.04670 0.04579 105 3S 0.00209 0.00114 0.00000 0.00800 0.00993 106 4PX 0.00054 0.00127 0.00000 0.00366 0.00070 107 4PY 0.00127 -0.00003 0.00000 0.00207 0.00292 108 4PZ 0.00000 0.00000 0.00065 0.00000 0.00000 109 9 H 1S 0.00000 0.00000 0.00000 -0.00003 -0.00001 110 2S -0.00004 -0.00016 0.00000 -0.00080 -0.00036 111 3S -0.00017 -0.00050 0.00000 -0.00243 -0.00096 112 4PX 0.00000 0.00000 0.00000 -0.00002 0.00000 113 4PY 0.00000 0.00000 0.00000 0.00004 0.00002 114 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 116 2S 0.00000 0.00000 0.00000 0.00001 0.00000 117 3S 0.00000 0.00006 0.00000 0.00023 0.00000 118 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 3PY 0.17232 27 3PZ 0.00000 0.17124 28 4S 0.00000 0.00000 0.17924 29 4PX 0.00000 0.00000 0.00000 0.03803 30 4PY 0.05934 0.00000 0.00000 0.00000 0.05005 31 4PZ 0.00000 0.10759 0.00000 0.00000 0.00000 32 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 33 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 34 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 35 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 36 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 37 3 C 1S -0.00153 0.00000 0.00000 0.00000 -0.00067 38 2S -0.00266 0.00000 -0.00027 0.00000 -0.00163 39 2PX 0.00000 0.00000 0.00000 0.00110 0.00000 40 2PY 0.01778 0.00000 0.00492 0.00000 0.00424 41 2PZ 0.00000 0.00244 0.00000 0.00000 0.00000 42 3S 0.03810 0.00000 0.00792 0.00000 0.02291 43 3PX 0.00000 0.00000 0.00000 0.00543 0.00000 44 3PY 0.05817 0.00000 0.02436 0.00000 0.01392 45 3PZ 0.00000 0.01472 0.00000 0.00000 0.00000 46 4S 0.02436 0.00000 -0.01296 0.00000 0.01822 47 4PX 0.00000 0.00000 0.00000 0.00914 0.00000 48 4PY 0.01392 0.00000 0.01822 0.00000 0.00139 49 4PZ 0.00000 0.02203 0.00000 0.00000 0.00000 50 5D 0 0.00045 0.00000 0.00010 0.00000 -0.00002 51 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 52 5D-1 0.00000 0.00327 0.00000 0.00000 0.00000 53 5D+2 0.00235 0.00000 0.00092 0.00000 -0.00017 54 5D-2 0.00000 0.00000 0.00000 0.00088 0.00000 55 4 C 1S 0.00000 0.00000 -0.00006 -0.00004 0.00011 56 2S 0.00000 0.00000 -0.00006 -0.00002 0.00021 57 2PX -0.00007 0.00000 0.00014 0.00012 -0.00060 58 2PY -0.00001 0.00000 -0.00063 -0.00010 -0.00033 59 2PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 60 3S -0.00051 0.00000 -0.00031 -0.00079 -0.00345 61 3PX -0.00090 0.00000 0.00104 0.00047 -0.00292 62 3PY -0.00008 0.00000 -0.00376 -0.00078 -0.00141 63 3PZ 0.00000 -0.00035 0.00000 0.00000 0.00000 64 4S -0.00307 0.00000 0.00280 -0.00690 -0.00526 65 4PX -0.00496 0.00000 0.00092 0.00003 -0.00676 66 4PY -0.00163 0.00000 -0.00753 -0.00345 -0.00205 67 4PZ 0.00000 -0.00470 0.00000 0.00000 0.00000 68 5D 0 0.00005 0.00000 0.00001 0.00001 0.00002 69 5D+1 0.00000 0.00012 0.00000 0.00000 0.00000 70 5D-1 0.00000 0.00001 0.00000 0.00000 0.00000 71 5D+2 0.00003 0.00000 0.00004 -0.00012 -0.00006 72 5D-2 0.00069 0.00000 0.00067 0.00007 0.00053 73 5 N 1S 0.00000 0.00000 0.00001 0.00004 0.00001 74 2S 0.00000 0.00000 0.00004 0.00012 0.00002 75 2PX -0.00001 0.00000 -0.00047 -0.00055 0.00000 76 2PY 0.00000 0.00000 0.00015 -0.00003 -0.00007 77 2PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 78 3S -0.00014 0.00000 -0.00140 -0.00313 -0.00060 79 3PX -0.00018 0.00000 -0.00304 -0.00297 -0.00007 80 3PY 0.00000 0.00000 0.00102 -0.00015 -0.00050 81 3PZ 0.00000 -0.00037 0.00000 0.00000 0.00000 82 4S -0.00114 0.00000 -0.00209 -0.00491 -0.00217 83 4PX 0.00004 0.00000 -0.00506 -0.00161 0.00037 84 4PY -0.00020 0.00000 0.00290 -0.00142 -0.00138 85 4PZ 0.00000 -0.00559 0.00000 0.00000 0.00000 86 5D 0 0.00001 0.00000 0.00002 0.00002 0.00001 87 5D+1 0.00000 0.00004 0.00000 0.00000 0.00000 88 5D-1 0.00000 0.00002 0.00000 0.00000 0.00000 89 5D+2 -0.00004 0.00000 0.00008 0.00013 -0.00009 90 5D-2 0.00000 0.00000 0.00006 0.00008 -0.00002 91 6 H 1S 0.00000 0.00000 0.00007 0.00018 -0.00001 92 2S 0.00000 0.00000 0.00062 0.00171 -0.00002 93 3S 0.00000 0.00000 0.00120 0.00266 -0.00010 94 4PX 0.00000 0.00000 0.00002 0.00004 0.00000 95 4PY 0.00000 0.00000 0.00001 0.00000 0.00000 96 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 7 H 1S -0.00005 0.00000 -0.00091 -0.00095 -0.00059 98 2S -0.00087 0.00000 -0.00466 -0.00396 -0.00236 99 3S -0.00172 0.00000 -0.00522 -0.00330 -0.00256 100 4PX 0.00006 0.00000 -0.00001 0.00012 0.00015 101 4PY 0.00002 0.00000 -0.00010 -0.00024 0.00001 102 4PZ 0.00000 0.00003 0.00000 0.00000 0.00000 103 8 H 1S 0.01406 0.00000 0.01970 0.01148 0.00698 104 2S 0.02494 0.00000 0.05640 0.02717 0.01662 105 3S 0.00538 0.00000 0.02073 0.00954 0.00606 106 4PX 0.00293 0.00000 0.00135 -0.00023 0.00064 107 4PY 0.00004 0.00000 0.00095 0.00056 0.00011 108 4PZ 0.00000 0.00280 0.00000 0.00000 0.00000 109 9 H 1S -0.00011 0.00000 -0.00177 0.00025 -0.00170 110 2S -0.00183 0.00000 -0.00844 0.00060 -0.00651 111 3S -0.00304 0.00000 -0.01030 -0.00035 -0.00550 112 4PX -0.00007 0.00000 -0.00011 -0.00002 -0.00023 113 4PY 0.00015 0.00000 -0.00002 0.00009 0.00028 114 4PZ 0.00000 0.00002 0.00000 0.00000 0.00000 115 10 H 1S 0.00000 0.00000 0.00005 -0.00001 0.00011 116 2S 0.00002 0.00000 0.00047 -0.00008 0.00085 117 3S 0.00046 0.00000 0.00124 -0.00014 0.00194 118 4PX 0.00000 0.00000 0.00001 0.00000 -0.00001 119 4PY 0.00000 0.00000 0.00000 -0.00001 0.00000 120 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 4PZ 0.16124 32 5D 0 0.00000 0.00048 33 5D+1 0.00000 0.00000 0.00092 34 5D-1 0.00000 0.00000 0.00000 0.00106 35 5D+2 0.00000 0.00000 0.00000 0.00000 0.00202 36 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 37 3 C 1S 0.00000 -0.00006 0.00000 0.00000 -0.00027 38 2S 0.00000 -0.00009 0.00000 0.00000 -0.00043 39 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 2PY 0.00000 0.00025 0.00000 0.00000 0.00133 41 2PZ 0.00422 0.00000 0.00000 0.00076 0.00000 42 3S 0.00000 0.00064 0.00000 0.00000 0.00362 43 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 3PY 0.00000 0.00045 0.00000 0.00000 0.00235 45 3PZ 0.02203 0.00000 0.00000 0.00327 0.00000 46 4S 0.00000 0.00010 0.00000 0.00000 0.00092 47 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 4PY 0.00000 -0.00002 0.00000 0.00000 -0.00017 49 4PZ 0.04131 0.00000 0.00000 0.00235 0.00000 50 5D 0 0.00000 0.00003 0.00000 0.00000 0.00001 51 5D+1 0.00000 0.00000 -0.00002 0.00000 0.00000 52 5D-1 0.00235 0.00000 0.00000 0.00000 0.00000 53 5D+2 0.00000 0.00001 0.00000 0.00000 0.00003 54 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 55 4 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 -0.00060 0.00000 0.00000 0.00001 0.00000 60 3S 0.00000 0.00002 0.00000 0.00000 0.00004 61 3PX 0.00000 0.00003 0.00000 0.00000 0.00005 62 3PY 0.00000 0.00004 0.00000 0.00000 0.00003 63 3PZ -0.00366 0.00000 -0.00005 0.00018 0.00000 64 4S 0.00000 -0.00003 0.00000 0.00000 0.00006 65 4PX 0.00000 0.00000 0.00000 0.00000 -0.00002 66 4PY 0.00000 -0.00003 0.00000 0.00000 -0.00004 67 4PZ -0.01756 0.00000 -0.00033 0.00073 0.00000 68 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 69 5D+1 0.00049 0.00000 0.00000 0.00002 0.00000 70 5D-1 -0.00008 0.00000 0.00001 0.00000 0.00000 71 5D+2 0.00000 0.00000 0.00000 0.00000 0.00001 72 5D-2 0.00000 0.00001 0.00000 0.00000 0.00002 73 5 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 74 2S 0.00000 0.00000 0.00000 0.00000 0.00000 75 2PX 0.00000 0.00000 0.00000 0.00000 0.00001 76 2PY 0.00000 0.00000 0.00000 0.00000 0.00001 77 2PZ -0.00074 0.00000 0.00000 0.00000 0.00000 78 3S 0.00000 0.00000 0.00000 0.00000 0.00009 79 3PX 0.00000 0.00004 0.00000 0.00000 0.00016 80 3PY 0.00000 0.00000 0.00000 0.00000 0.00011 81 3PZ -0.00486 0.00000 0.00005 -0.00002 0.00000 82 4S 0.00000 0.00003 0.00000 0.00000 0.00031 83 4PX 0.00000 0.00010 0.00000 0.00000 0.00022 84 4PY 0.00000 0.00001 0.00000 0.00000 0.00019 85 4PZ -0.02331 0.00000 0.00029 -0.00015 0.00000 86 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 87 5D+1 0.00015 0.00000 0.00000 0.00000 0.00000 88 5D-1 0.00011 0.00000 0.00000 0.00000 0.00000 89 5D+2 0.00000 0.00000 0.00000 0.00000 0.00001 90 5D-2 0.00000 0.00000 0.00000 0.00000 0.00002 91 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 3S 0.00000 0.00000 0.00000 0.00000 -0.00001 94 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 95 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 96 4PZ -0.00004 0.00000 0.00000 0.00000 0.00000 97 7 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 98 2S 0.00000 -0.00003 0.00000 0.00000 -0.00009 99 3S 0.00000 -0.00002 0.00000 0.00000 -0.00005 100 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4PZ 0.00035 0.00000 0.00000 0.00000 0.00000 103 8 H 1S 0.00000 0.00050 0.00000 0.00000 0.00016 104 2S 0.00000 0.00041 0.00000 0.00000 0.00014 105 3S 0.00000 0.00001 0.00000 0.00000 0.00001 106 4PX 0.00000 0.00002 0.00000 0.00000 -0.00011 107 4PY 0.00000 0.00001 0.00000 0.00000 -0.00018 108 4PZ 0.00276 0.00000 -0.00018 -0.00004 0.00000 109 9 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 110 2S 0.00000 -0.00003 0.00000 0.00000 -0.00010 111 3S 0.00000 -0.00002 0.00000 0.00000 -0.00011 112 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 113 4PY 0.00000 0.00000 0.00000 0.00000 0.00001 114 4PZ 0.00022 0.00000 0.00000 0.00001 0.00000 115 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 116 2S 0.00000 0.00000 0.00000 0.00000 0.00000 117 3S 0.00000 0.00000 0.00000 0.00000 -0.00001 118 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4PZ -0.00001 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 5D-2 0.00201 37 3 C 1S 0.00000 0.65828 38 2S 0.00000 0.49163 0.48846 39 2PX 0.00078 0.00000 0.00000 0.08841 40 2PY 0.00000 0.00000 0.00000 0.00000 0.08616 41 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 3S 0.00000 -0.02618 -0.05840 0.00000 0.00000 43 3PX 0.00307 0.00000 0.00000 0.07691 0.00000 44 3PY 0.00000 0.00000 0.00000 0.00000 0.07661 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4S 0.00000 -0.01176 -0.02016 0.00000 0.00000 47 4PX 0.00088 0.00000 0.00000 0.01243 0.00000 48 4PY 0.00000 0.00000 0.00000 0.00000 0.01418 49 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 51 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 52 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 53 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 54 5D-2 -0.00058 0.00000 0.00000 0.00000 0.00000 55 4 C 1S 0.00000 0.00000 0.00000 -0.00005 -0.00001 56 2S 0.00000 0.00000 0.00000 -0.00004 0.00000 57 2PX 0.00003 -0.00005 -0.00004 0.00246 0.00038 58 2PY 0.00001 0.00000 0.00000 0.00023 0.00000 59 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 3S 0.00023 -0.00047 -0.00078 0.00779 0.00087 61 3PX 0.00037 -0.00176 -0.00303 0.01561 0.00269 62 3PY 0.00011 -0.00014 -0.00024 0.00159 0.00002 63 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4S 0.00054 0.00035 0.00025 0.00501 0.00059 65 4PX 0.00019 -0.00051 -0.00119 0.00264 0.00131 66 4PY 0.00013 0.00019 0.00018 0.00050 -0.00059 67 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 5D 0 0.00001 -0.00007 -0.00011 0.00022 -0.00001 69 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 70 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 71 5D+2 0.00001 -0.00021 -0.00033 0.00036 0.00054 72 5D-2 0.00007 -0.00013 -0.00021 0.00117 0.00032 73 5 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 74 2S 0.00000 0.00000 0.00000 0.00000 0.00000 75 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 76 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 77 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 78 3S 0.00003 0.00000 0.00000 -0.00001 0.00000 79 3PX 0.00007 0.00000 0.00000 -0.00003 0.00000 80 3PY 0.00001 0.00000 0.00000 -0.00001 0.00000 81 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 4S 0.00011 0.00000 0.00002 -0.00042 -0.00016 83 4PX 0.00018 0.00000 0.00004 0.00001 0.00003 84 4PY -0.00022 0.00000 0.00001 -0.00045 -0.00002 85 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 87 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 88 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 89 5D+2 0.00001 0.00000 0.00000 0.00001 0.00000 90 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 91 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 3S 0.00000 -0.00001 -0.00002 0.00013 0.00000 94 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 95 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 96 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 7 H 1S 0.00002 0.00000 0.00000 0.00000 0.00000 98 2S 0.00029 0.00000 0.00000 0.00000 0.00000 99 3S 0.00009 0.00000 -0.00001 0.00000 0.00006 100 4PX 0.00002 0.00000 0.00000 0.00000 0.00000 101 4PY 0.00001 0.00000 0.00000 0.00000 0.00000 102 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 8 H 1S 0.00227 0.00000 0.00000 0.00000 0.00000 104 2S 0.00217 0.00001 0.00001 -0.00004 -0.00016 105 3S 0.00021 0.00011 0.00017 -0.00017 -0.00050 106 4PX 0.00004 0.00000 0.00000 0.00000 0.00000 107 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 108 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 9 H 1S 0.00003 -0.00027 -0.00038 0.00533 0.00294 110 2S 0.00038 -0.00255 -0.00432 0.01208 0.00662 111 3S 0.00020 -0.00036 -0.00067 0.00209 0.00114 112 4PX 0.00000 -0.00039 -0.00057 0.00054 0.00127 113 4PY 0.00002 -0.00022 -0.00032 0.00127 -0.00003 114 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 116 2S 0.00000 0.00001 0.00002 -0.00015 -0.00008 117 3S -0.00001 0.00013 0.00022 -0.00040 -0.00029 118 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 2PZ 0.07596 42 3S 0.00000 0.41787 43 3PX 0.00000 0.00000 0.16921 44 3PY 0.00000 0.00000 0.00000 0.17232 45 3PZ 0.07175 0.00000 0.00000 0.00000 0.17124 46 4S 0.00000 0.19491 0.00000 0.00000 0.00000 47 4PX 0.00000 0.00000 0.05103 0.00000 0.00000 48 4PY 0.00000 0.00000 0.00000 0.05934 0.00000 49 4PZ 0.02418 0.00000 0.00000 0.00000 0.10759 50 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 51 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 52 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 53 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 54 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 55 4 C 1S 0.00000 -0.00046 -0.00188 -0.00023 0.00000 56 2S 0.00000 -0.00076 -0.00324 -0.00040 0.00000 57 2PX 0.00000 0.00716 0.01556 0.00288 0.00000 58 2PY 0.00000 0.00063 0.00177 -0.00005 0.00000 59 2PZ 0.00026 0.00000 0.00000 0.00000 0.00412 60 3S 0.00000 0.01787 0.04136 0.00507 0.00000 61 3PX 0.00000 0.03837 0.04532 0.00966 0.00000 62 3PY 0.00000 0.00307 0.00578 -0.00008 0.00000 63 3PZ 0.00420 0.00000 0.00000 0.00000 0.02379 64 4S 0.00000 0.00297 0.02375 0.00316 0.00000 65 4PX 0.00000 0.01598 0.00740 0.00550 0.00000 66 4PY 0.00000 0.00024 0.00205 -0.00320 0.00000 67 4PZ 0.00684 0.00000 0.00000 0.00000 0.03514 68 5D 0 0.00000 0.00061 0.00035 -0.00001 0.00000 69 5D+1 0.00091 0.00000 0.00000 0.00000 0.00361 70 5D-1 0.00007 0.00000 0.00000 0.00000 0.00027 71 5D+2 0.00000 0.00228 0.00048 0.00145 0.00000 72 5D-2 0.00000 0.00142 0.00217 0.00176 0.00000 73 5 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 74 2S 0.00000 0.00000 0.00000 0.00000 0.00000 75 2PX 0.00000 -0.00003 -0.00006 -0.00001 0.00000 76 2PY 0.00000 0.00000 -0.00002 0.00000 0.00000 77 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 78 3S 0.00000 -0.00025 -0.00057 -0.00014 0.00000 79 3PX 0.00000 -0.00054 -0.00083 -0.00018 0.00000 80 3PY 0.00000 -0.00003 -0.00021 0.00000 0.00000 81 3PZ -0.00001 0.00000 0.00000 0.00000 -0.00037 82 4S 0.00000 -0.00130 -0.00249 -0.00114 0.00000 83 4PX 0.00000 -0.00173 0.00019 0.00004 0.00000 84 4PY 0.00000 -0.00050 -0.00228 -0.00020 0.00000 85 4PZ -0.00077 0.00000 0.00000 0.00000 -0.00559 86 5D 0 0.00000 0.00001 0.00003 0.00001 0.00000 87 5D+1 0.00000 0.00000 0.00000 0.00000 0.00004 88 5D-1 0.00000 0.00000 0.00000 0.00000 0.00002 89 5D+2 0.00000 0.00005 0.00018 -0.00004 0.00000 90 5D-2 0.00000 0.00003 0.00012 0.00000 0.00000 91 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00002 0.00009 0.00000 0.00000 93 3S 0.00000 0.00045 0.00088 0.00000 0.00000 94 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 95 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 96 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00001 0.00000 0.00002 0.00000 99 3S 0.00000 0.00023 0.00000 0.00046 0.00000 100 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 8 H 1S 0.00000 -0.00003 -0.00001 -0.00011 0.00000 104 2S 0.00000 -0.00080 -0.00036 -0.00183 0.00000 105 3S 0.00000 -0.00243 -0.00096 -0.00304 0.00000 106 4PX 0.00000 -0.00002 0.00000 -0.00007 0.00000 107 4PY 0.00000 0.00004 0.00002 0.00015 0.00000 108 4PZ 0.00000 0.00000 0.00000 0.00000 0.00002 109 9 H 1S 0.00000 0.01661 0.02566 0.01406 0.00000 110 2S 0.00000 0.04670 0.04579 0.02494 0.00000 111 3S 0.00000 0.00800 0.00992 0.00538 0.00000 112 4PX 0.00000 0.00366 0.00070 0.00293 0.00000 113 4PY 0.00000 0.00207 0.00292 0.00004 0.00000 114 4PZ 0.00065 0.00000 0.00000 0.00000 0.00280 115 10 H 1S 0.00000 -0.00004 -0.00009 -0.00005 0.00000 116 2S 0.00000 -0.00105 -0.00159 -0.00087 0.00000 117 3S 0.00000 -0.00303 -0.00233 -0.00172 0.00000 118 4PX 0.00000 0.00003 0.00009 0.00006 0.00000 119 4PY 0.00000 -0.00003 -0.00010 0.00002 0.00000 120 4PZ 0.00000 0.00000 0.00000 0.00000 0.00003 46 47 48 49 50 46 4S 0.17924 47 4PX 0.00000 0.03803 48 4PY 0.00000 0.00000 0.05006 49 4PZ 0.00000 0.00000 0.00000 0.16124 50 5D 0 0.00000 0.00000 0.00000 0.00000 0.00048 51 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 52 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 53 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 54 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 55 4 C 1S -0.00014 -0.00096 -0.00009 0.00000 -0.00008 56 2S -0.00039 -0.00205 -0.00017 0.00000 -0.00011 57 2PX 0.00212 0.00225 0.00106 0.00000 0.00025 58 2PY 0.00055 0.00050 0.00016 0.00000 0.00005 59 2PZ 0.00000 0.00000 0.00000 0.00648 0.00000 60 3S 0.00692 0.02528 0.00193 0.00000 0.00066 61 3PX 0.01063 0.00635 0.00422 0.00000 0.00039 62 3PY 0.00249 0.00185 0.00111 0.00000 0.00008 63 3PZ 0.00000 0.00000 0.00000 0.03413 0.00000 64 4S -0.02157 0.01562 0.00195 0.00000 0.00001 65 4PX -0.00181 -0.00175 0.00408 0.00000 -0.00001 66 4PY 0.00042 0.00092 -0.00233 0.00000 0.00000 67 4PZ 0.00000 0.00000 0.00000 0.06616 0.00000 68 5D 0 0.00011 -0.00002 0.00000 0.00000 0.00003 69 5D+1 0.00000 0.00000 0.00000 0.00254 0.00000 70 5D-1 0.00000 0.00000 0.00000 0.00009 0.00000 71 5D+2 0.00063 -0.00014 0.00034 0.00000 0.00000 72 5D-2 0.00006 0.00014 0.00073 0.00000 0.00000 73 5 N 1S 0.00001 0.00004 0.00001 0.00000 0.00000 74 2S 0.00004 0.00012 0.00002 0.00000 0.00000 75 2PX -0.00047 -0.00055 0.00000 0.00000 0.00000 76 2PY 0.00015 -0.00003 -0.00007 0.00000 0.00000 77 2PZ 0.00000 0.00000 0.00000 -0.00074 0.00000 78 3S -0.00140 -0.00313 -0.00060 0.00000 0.00000 79 3PX -0.00304 -0.00297 -0.00007 0.00000 0.00004 80 3PY 0.00102 -0.00015 -0.00050 0.00000 0.00000 81 3PZ 0.00000 0.00000 0.00000 -0.00486 0.00000 82 4S -0.00209 -0.00490 -0.00217 0.00000 0.00003 83 4PX -0.00506 -0.00161 0.00037 0.00000 0.00010 84 4PY 0.00290 -0.00142 -0.00138 0.00000 0.00001 85 4PZ 0.00000 0.00000 0.00000 -0.02331 0.00000 86 5D 0 0.00002 0.00002 0.00001 0.00000 0.00000 87 5D+1 0.00000 0.00000 0.00000 0.00015 0.00000 88 5D-1 0.00000 0.00000 0.00000 0.00011 0.00000 89 5D+2 0.00008 0.00013 -0.00009 0.00000 0.00000 90 5D-2 0.00006 0.00008 -0.00002 0.00000 0.00000 91 6 H 1S 0.00007 0.00018 -0.00001 0.00000 0.00000 92 2S 0.00062 0.00171 -0.00002 0.00000 0.00000 93 3S 0.00120 0.00266 -0.00010 0.00000 0.00000 94 4PX 0.00002 0.00004 0.00000 0.00000 0.00000 95 4PY 0.00001 0.00000 0.00000 0.00000 0.00000 96 4PZ 0.00000 0.00000 0.00000 -0.00004 0.00000 97 7 H 1S 0.00005 -0.00001 0.00011 0.00000 0.00000 98 2S 0.00047 -0.00008 0.00085 0.00000 0.00000 99 3S 0.00124 -0.00014 0.00194 0.00000 0.00000 100 4PX 0.00001 0.00000 -0.00001 0.00000 0.00000 101 4PY 0.00000 -0.00001 0.00000 0.00000 0.00000 102 4PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 103 8 H 1S -0.00177 0.00025 -0.00170 0.00000 0.00000 104 2S -0.00844 0.00060 -0.00651 0.00000 -0.00003 105 3S -0.01030 -0.00035 -0.00550 0.00000 -0.00002 106 4PX -0.00011 -0.00002 -0.00023 0.00000 0.00000 107 4PY -0.00002 0.00009 0.00028 0.00000 0.00000 108 4PZ 0.00000 0.00000 0.00000 0.00022 0.00000 109 9 H 1S 0.01970 0.01148 0.00698 0.00000 0.00050 110 2S 0.05640 0.02717 0.01662 0.00000 0.00041 111 3S 0.02073 0.00954 0.00606 0.00000 0.00001 112 4PX 0.00135 -0.00023 0.00064 0.00000 0.00002 113 4PY 0.00095 0.00056 0.00011 0.00000 0.00001 114 4PZ 0.00000 0.00000 0.00000 0.00276 0.00000 115 10 H 1S -0.00091 -0.00095 -0.00059 0.00000 0.00000 116 2S -0.00466 -0.00396 -0.00236 0.00000 -0.00003 117 3S -0.00522 -0.00330 -0.00256 0.00000 -0.00002 118 4PX -0.00001 0.00012 0.00015 0.00000 0.00000 119 4PY -0.00010 -0.00024 0.00001 0.00000 0.00000 120 4PZ 0.00000 0.00000 0.00000 0.00035 0.00000 51 52 53 54 55 51 5D+1 0.00092 52 5D-1 0.00000 0.00106 53 5D+2 0.00000 0.00000 0.00202 54 5D-2 0.00000 0.00000 0.00000 0.00201 55 4 C 1S 0.00000 0.00000 -0.00026 -0.00014 0.65825 56 2S 0.00000 0.00000 -0.00038 -0.00022 0.49160 57 2PX 0.00000 0.00000 0.00087 0.00068 0.00000 58 2PY 0.00000 0.00000 0.00075 0.00018 0.00000 59 2PZ 0.00086 0.00012 0.00000 0.00000 0.00000 60 3S 0.00000 0.00000 0.00245 0.00163 -0.02678 61 3PX 0.00000 0.00000 0.00106 0.00128 0.00000 62 3PY 0.00000 0.00000 0.00198 0.00093 0.00000 63 3PZ 0.00343 0.00047 0.00000 0.00000 0.00000 64 4S 0.00000 0.00000 0.00050 0.00076 -0.00911 65 4PX 0.00000 0.00000 -0.00037 0.00012 0.00000 66 4PY 0.00000 0.00000 0.00047 0.00007 0.00000 67 4PZ 0.00229 0.00044 0.00000 0.00000 0.00000 68 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 69 5D+1 0.00011 -0.00009 0.00000 0.00000 0.00000 70 5D-1 0.00010 -0.00001 0.00000 0.00000 0.00000 71 5D+2 0.00000 0.00000 -0.00002 0.00000 0.00000 72 5D-2 0.00000 0.00000 -0.00029 -0.00027 0.00000 73 5 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 74 2S 0.00000 0.00000 0.00000 0.00000 0.00000 75 2PX 0.00000 0.00000 0.00001 0.00000 0.00000 76 2PY 0.00000 0.00000 0.00001 0.00000 -0.00001 77 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 78 3S 0.00000 0.00000 0.00009 0.00003 -0.00013 79 3PX 0.00000 0.00000 0.00016 0.00007 -0.00027 80 3PY 0.00000 0.00000 0.00011 0.00001 -0.00058 81 3PZ 0.00005 -0.00002 0.00000 0.00000 0.00000 82 4S 0.00000 0.00000 0.00031 0.00011 -0.00062 83 4PX 0.00000 0.00000 0.00022 0.00018 -0.00085 84 4PY 0.00000 0.00000 0.00019 -0.00022 -0.00124 85 4PZ 0.00029 -0.00015 0.00000 0.00000 0.00000 86 5D 0 0.00000 0.00000 0.00000 0.00000 -0.00003 87 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 88 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 89 5D+2 0.00000 0.00000 0.00001 0.00001 -0.00001 90 5D-2 0.00000 0.00000 0.00002 0.00000 -0.00008 91 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00001 93 3S 0.00000 0.00000 -0.00001 0.00000 0.00004 94 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 95 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 96 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00000 0.00000 0.00000 0.00000 99 3S 0.00000 0.00000 -0.00001 -0.00001 0.00000 100 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 8 H 1S 0.00000 0.00000 -0.00001 0.00003 0.00000 104 2S 0.00000 0.00000 -0.00010 0.00038 0.00000 105 3S 0.00000 0.00000 -0.00011 0.00020 -0.00001 106 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 107 4PY 0.00000 0.00000 0.00001 0.00002 0.00000 108 4PZ 0.00000 0.00001 0.00000 0.00000 0.00000 109 9 H 1S 0.00000 0.00000 0.00016 0.00227 0.00000 110 2S 0.00000 0.00000 0.00014 0.00217 0.00001 111 3S 0.00000 0.00000 0.00001 0.00021 0.00014 112 4PX 0.00000 0.00000 -0.00011 0.00004 0.00000 113 4PY 0.00000 0.00000 -0.00018 0.00000 0.00000 114 4PZ -0.00018 -0.00004 0.00000 0.00000 0.00000 115 10 H 1S 0.00000 0.00000 -0.00001 0.00002 -0.00028 116 2S 0.00000 0.00000 -0.00009 0.00029 -0.00246 117 3S 0.00000 0.00000 -0.00005 0.00009 -0.00018 118 4PX 0.00000 0.00000 0.00000 0.00002 -0.00009 119 4PY 0.00000 0.00000 0.00000 0.00001 -0.00051 120 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 2S 0.48843 57 2PX 0.00000 0.08713 58 2PY 0.00000 0.00000 0.08171 59 2PZ 0.00000 0.00000 0.00000 0.08132 60 3S -0.05950 0.00000 0.00000 0.00000 0.43039 61 3PX 0.00000 0.07690 0.00000 0.00000 0.00000 62 3PY 0.00000 0.00000 0.07085 0.00000 0.00000 63 3PZ 0.00000 0.00000 0.00000 0.07691 0.00000 64 4S -0.01665 0.00000 0.00000 0.00000 0.17871 65 4PX 0.00000 0.01338 0.00000 0.00000 0.00000 66 4PY 0.00000 0.00000 0.00992 0.00000 0.00000 67 4PZ 0.00000 0.00000 0.00000 0.02690 0.00000 68 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 69 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 70 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 71 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 72 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 73 5 N 1S 0.00000 -0.00001 -0.00002 0.00000 -0.00021 74 2S 0.00000 -0.00001 -0.00001 0.00000 -0.00034 75 2PX 0.00000 0.00012 0.00031 0.00000 0.00140 76 2PY 0.00000 0.00042 0.00061 0.00000 0.00316 77 2PZ 0.00000 0.00000 0.00000 0.00007 0.00000 78 3S -0.00020 0.00186 0.00331 0.00000 0.00820 79 3PX -0.00044 0.00101 0.00392 0.00000 0.00899 80 3PY -0.00097 0.00529 0.00688 0.00000 0.02064 81 3PZ 0.00000 0.00000 0.00000 0.00165 0.00000 82 4S -0.00089 0.00163 0.00493 0.00000 0.00756 83 4PX -0.00139 -0.00023 0.00327 0.00000 0.01188 84 4PY -0.00214 0.00479 0.00237 0.00000 0.02076 85 4PZ 0.00000 0.00000 0.00000 0.00405 0.00000 86 5D 0 -0.00003 0.00002 0.00010 0.00000 0.00036 87 5D+1 0.00000 0.00000 0.00000 0.00008 0.00000 88 5D-1 0.00000 0.00000 0.00000 0.00038 0.00000 89 5D+2 -0.00002 0.00044 -0.00003 0.00000 0.00023 90 5D-2 -0.00012 -0.00002 0.00073 0.00000 0.00159 91 6 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00007 92 2S 0.00002 -0.00034 -0.00007 0.00000 -0.00104 93 3S 0.00008 -0.00062 -0.00009 0.00000 -0.00144 94 4PX 0.00000 0.00000 0.00000 0.00000 -0.00002 95 4PY 0.00000 0.00001 0.00000 0.00000 0.00004 96 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00000 0.00000 0.00000 0.00001 99 3S 0.00000 0.00001 0.00008 0.00000 0.00016 100 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00001 105 3S -0.00002 0.00006 0.00003 0.00000 0.00040 106 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 107 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 108 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 9 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00005 110 2S 0.00002 -0.00023 0.00000 0.00000 -0.00128 111 3S 0.00024 -0.00066 -0.00001 0.00000 -0.00374 112 4PX 0.00000 0.00001 0.00000 0.00000 0.00003 113 4PY 0.00000 0.00000 0.00000 0.00000 -0.00001 114 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 10 H 1S -0.00040 0.00139 0.00691 0.00000 0.01752 116 2S -0.00424 0.00319 0.01588 0.00000 0.04751 117 3S -0.00044 0.00054 0.00247 0.00000 0.00652 118 4PX -0.00015 0.00008 0.00062 0.00000 0.00107 119 4PY -0.00073 0.00081 0.00171 0.00000 0.00458 120 4PZ 0.00000 0.00000 0.00000 0.00070 0.00000 61 62 63 64 65 61 3PX 0.17178 62 3PY 0.00000 0.15544 63 3PZ 0.00000 0.00000 0.18383 64 4S 0.00000 0.00000 0.00000 0.17178 65 4PX 0.05517 0.00000 0.00000 0.00000 0.04828 66 4PY 0.00000 0.04043 0.00000 0.00000 0.00000 67 4PZ 0.00000 0.00000 0.11982 0.00000 0.00000 68 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 69 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 70 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 71 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 72 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 73 5 N 1S -0.00046 -0.00080 0.00000 0.00055 -0.00020 74 2S -0.00077 -0.00136 0.00000 0.00075 -0.00032 75 2PX 0.00077 0.00342 0.00000 0.00054 -0.00028 76 2PY 0.00469 0.00541 0.00000 0.00021 0.00130 77 2PZ 0.00000 0.00000 0.00167 0.00000 0.00000 78 3S 0.01275 0.02202 0.00000 -0.00796 0.00382 79 3PX 0.00161 0.01556 0.00000 0.00301 -0.00174 80 3PY 0.02112 0.02095 0.00000 0.00148 0.00623 81 3PZ 0.00000 0.00000 0.01102 0.00000 0.00000 82 4S 0.00828 0.02329 0.00000 -0.01917 0.00054 83 4PX -0.00203 0.01234 0.00000 0.00229 -0.00242 84 4PY 0.01820 0.00508 0.00000 -0.00514 0.00947 85 4PZ 0.00000 0.00000 0.01926 0.00000 0.00000 86 5D 0 0.00004 0.00018 0.00000 0.00000 0.00000 87 5D+1 0.00000 0.00000 0.00040 0.00000 0.00000 88 5D-1 0.00000 0.00000 0.00185 0.00000 0.00000 89 5D+2 0.00152 0.00011 0.00000 0.00010 0.00036 90 5D-2 0.00000 0.00149 0.00000 0.00026 0.00003 91 6 H 1S -0.00020 -0.00009 0.00000 -0.00117 -0.00135 92 2S -0.00328 -0.00073 0.00000 -0.00505 -0.00583 93 3S -0.00355 -0.00060 0.00000 -0.00343 -0.00418 94 4PX 0.00000 -0.00002 0.00000 -0.00021 -0.00006 95 4PY 0.00015 0.00006 0.00000 -0.00003 0.00022 96 4PZ 0.00000 0.00000 0.00003 0.00000 0.00000 97 7 H 1S 0.00000 0.00000 0.00000 0.00007 0.00001 98 2S 0.00000 0.00004 0.00000 0.00057 0.00010 99 3S 0.00004 0.00060 0.00000 0.00106 0.00015 100 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4PY 0.00000 0.00000 0.00000 0.00004 0.00000 102 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 8 H 1S 0.00000 0.00000 0.00000 0.00011 0.00015 104 2S 0.00002 0.00001 0.00000 0.00095 0.00112 105 3S 0.00044 0.00022 0.00000 0.00290 0.00241 106 4PX 0.00000 0.00000 0.00000 0.00001 0.00001 107 4PY 0.00000 0.00000 0.00000 0.00002 0.00000 108 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 9 H 1S -0.00014 0.00000 0.00000 -0.00159 -0.00160 110 2S -0.00222 0.00002 0.00000 -0.00776 -0.00633 111 3S -0.00372 -0.00004 0.00000 -0.01003 -0.00572 112 4PX 0.00017 0.00000 0.00000 0.00004 0.00029 113 4PY -0.00003 -0.00001 0.00000 -0.00003 -0.00008 114 4PZ 0.00000 0.00000 0.00004 0.00000 0.00000 115 10 H 1S 0.00666 0.03286 0.00000 0.01801 0.00385 116 2S 0.01200 0.05969 0.00000 0.05053 0.00928 117 3S 0.00253 0.01169 0.00000 0.01473 0.00336 118 4PX 0.00062 0.00143 0.00000 0.00050 0.00040 119 4PY 0.00188 0.00272 0.00000 0.00166 0.00041 120 4PZ 0.00000 0.00000 0.00302 0.00000 0.00000 66 67 68 69 70 66 4PY 0.03343 67 4PZ 0.00000 0.19083 68 5D 0 0.00000 0.00000 0.00064 69 5D+1 0.00000 0.00000 0.00000 0.00164 70 5D-1 0.00000 0.00000 0.00000 0.00000 0.00106 71 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 72 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 73 5 N 1S 0.00026 0.00000 -0.00006 0.00000 0.00000 74 2S 0.00016 0.00000 -0.00010 0.00000 0.00000 75 2PX 0.00045 0.00000 0.00016 0.00000 0.00000 76 2PY 0.00031 0.00000 0.00024 0.00000 0.00000 77 2PZ 0.00000 0.00215 0.00000 0.00044 0.00058 78 3S 0.00264 0.00000 0.00110 0.00000 0.00000 79 3PX 0.00217 0.00000 0.00041 0.00000 0.00000 80 3PY 0.00063 0.00000 0.00064 0.00000 0.00000 81 3PZ 0.00000 0.01232 0.00000 0.00222 0.00296 82 4S 0.00667 0.00000 0.00042 0.00000 0.00000 83 4PX 0.00247 0.00000 0.00001 0.00000 0.00000 84 4PY -0.00249 0.00000 0.00001 0.00000 0.00000 85 4PZ 0.00000 0.02513 0.00000 0.00262 0.00287 86 5D 0 0.00000 0.00000 0.00003 0.00000 0.00000 87 5D+1 0.00000 0.00017 0.00000 -0.00001 0.00008 88 5D-1 0.00000 0.00134 0.00000 -0.00005 0.00004 89 5D+2 0.00007 0.00000 0.00000 0.00000 0.00000 90 5D-2 0.00003 0.00000 0.00002 0.00000 0.00000 91 6 H 1S -0.00042 0.00000 -0.00001 0.00000 0.00000 92 2S -0.00130 0.00000 -0.00004 0.00000 0.00000 93 3S -0.00051 0.00000 -0.00002 0.00000 0.00000 94 4PX -0.00009 0.00000 0.00000 0.00000 0.00000 95 4PY 0.00001 0.00000 0.00000 0.00000 0.00000 96 4PZ 0.00000 0.00019 0.00000 0.00001 0.00001 97 7 H 1S 0.00013 0.00000 0.00000 0.00000 0.00000 98 2S 0.00106 0.00000 0.00000 0.00000 0.00000 99 3S 0.00206 0.00000 0.00000 0.00000 0.00000 100 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4PY 0.00003 0.00000 0.00000 0.00000 0.00000 102 4PZ 0.00000 -0.00003 0.00000 0.00000 0.00000 103 8 H 1S 0.00009 0.00000 0.00000 0.00000 0.00000 104 2S 0.00072 0.00000 0.00000 0.00000 0.00000 105 3S 0.00145 0.00000 0.00000 0.00000 0.00000 106 4PX 0.00001 0.00000 0.00000 0.00000 0.00000 107 4PY 0.00001 0.00000 0.00000 0.00000 0.00000 108 4PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 109 9 H 1S 0.00003 0.00000 0.00000 0.00000 0.00000 110 2S 0.00011 0.00000 -0.00001 0.00000 0.00000 111 3S 0.00004 0.00000 -0.00001 0.00000 0.00000 112 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 113 4PY -0.00008 0.00000 0.00000 0.00000 0.00000 114 4PZ 0.00000 0.00040 0.00000 0.00001 0.00000 115 10 H 1S 0.01543 0.00000 0.00043 0.00000 0.00000 116 2S 0.03673 0.00000 0.00030 0.00000 0.00000 117 3S 0.01147 0.00000 0.00000 0.00000 0.00000 118 4PX 0.00022 0.00000 0.00000 0.00000 0.00000 119 4PY -0.00020 0.00000 0.00003 0.00000 0.00000 120 4PZ 0.00000 0.00309 0.00000 -0.00003 -0.00019 71 72 73 74 75 71 5D+2 0.00185 72 5D-2 0.00000 0.00362 73 5 N 1S -0.00004 -0.00029 0.64845 74 2S -0.00006 -0.00047 0.50136 0.50117 75 2PX 0.00087 0.00026 0.00000 0.00000 0.10432 76 2PY -0.00002 0.00142 0.00000 0.00000 0.00000 77 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 78 3S 0.00066 0.00536 -0.03487 -0.07111 0.00000 79 3PX 0.00356 0.00051 0.00000 0.00000 0.09370 80 3PY 0.00018 0.00406 0.00000 0.00000 0.00000 81 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 4S 0.00024 0.00242 -0.01553 -0.02620 0.00000 83 4PX 0.00170 -0.00019 0.00000 0.00000 0.01883 84 4PY 0.00029 0.00059 0.00000 0.00000 0.00000 85 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 5D 0 0.00000 0.00001 0.00000 0.00000 0.00000 87 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 88 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 89 5D+2 -0.00024 0.00003 0.00000 0.00000 0.00000 90 5D-2 -0.00006 0.00008 0.00000 0.00000 0.00000 91 6 H 1S 0.00003 0.00000 -0.00029 -0.00042 0.00761 92 2S 0.00030 -0.00011 -0.00177 -0.00287 0.01390 93 3S 0.00010 -0.00011 0.00002 0.00003 0.00157 94 4PX 0.00001 0.00002 -0.00068 -0.00103 0.00254 95 4PY 0.00000 0.00002 0.00000 0.00000 0.00000 96 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00000 0.00001 0.00002 -0.00001 99 3S -0.00002 0.00000 0.00009 0.00014 -0.00001 100 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00000 105 3S 0.00000 -0.00002 -0.00001 -0.00001 0.00004 106 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 107 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 108 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 9 H 1S 0.00002 0.00001 0.00000 0.00000 0.00000 110 2S 0.00022 0.00014 0.00000 0.00000 0.00000 111 3S 0.00004 0.00008 -0.00001 -0.00001 0.00004 112 4PX 0.00003 0.00001 0.00000 0.00000 0.00000 113 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 10 H 1S 0.00083 0.00166 0.00000 0.00000 0.00000 116 2S 0.00079 0.00155 0.00001 0.00002 -0.00001 117 3S 0.00007 0.00013 0.00009 0.00014 -0.00001 118 4PX -0.00010 -0.00015 0.00000 0.00000 0.00000 119 4PY 0.00000 0.00002 0.00000 0.00000 0.00000 120 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 2PY 0.10459 77 2PZ 0.00000 0.13137 78 3S 0.00000 0.00000 0.52530 79 3PX 0.00000 0.00000 0.00000 0.21897 80 3PY 0.09529 0.00000 0.00000 0.00000 0.22585 81 3PZ 0.00000 0.12062 0.00000 0.00000 0.00000 82 4S 0.00000 0.00000 0.29035 0.00000 0.00000 83 4PX 0.00000 0.00000 0.00000 0.08370 0.00000 84 4PY 0.02173 0.00000 0.00000 0.00000 0.09759 85 4PZ 0.00000 0.04158 0.00000 0.00000 0.00000 86 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 87 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 88 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 89 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 90 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 91 6 H 1S 0.00000 0.00000 0.01628 0.04398 0.00000 92 2S 0.00000 0.00000 0.03464 0.06297 0.00000 93 3S 0.00000 0.00000 -0.00092 0.00864 0.00000 94 4PX 0.00000 0.00000 0.00879 0.00607 0.00000 95 4PY 0.00059 0.00000 0.00000 0.00000 0.00278 96 4PZ 0.00000 0.00106 0.00000 0.00000 0.00000 97 7 H 1S 0.00000 0.00000 -0.00001 0.00000 -0.00006 98 2S -0.00018 0.00000 -0.00076 -0.00007 -0.00183 99 3S -0.00044 0.00000 -0.00218 -0.00008 -0.00280 100 4PX 0.00000 0.00000 0.00001 -0.00001 0.00002 101 4PY 0.00000 0.00000 0.00001 0.00000 0.00005 102 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00001 0.00001 0.00000 105 3S 0.00002 0.00000 0.00028 0.00029 0.00014 106 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 107 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 108 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 110 2S 0.00000 0.00000 0.00001 0.00001 0.00000 111 3S 0.00002 0.00000 0.00028 0.00029 0.00014 112 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 113 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 10 H 1S 0.00000 0.00000 -0.00001 0.00000 -0.00006 116 2S -0.00018 0.00000 -0.00076 -0.00007 -0.00183 117 3S -0.00044 0.00000 -0.00218 -0.00008 -0.00280 118 4PX 0.00000 0.00000 0.00001 -0.00001 0.00002 119 4PY 0.00000 0.00000 0.00001 0.00000 0.00005 120 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 81 3PZ 0.28821 82 4S 0.00000 0.28354 83 4PX 0.00000 0.00000 0.08030 84 4PY 0.00000 0.00000 0.00000 0.10556 85 4PZ 0.18818 0.00000 0.00000 0.00000 0.30464 86 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 87 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 88 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 89 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 90 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 91 6 H 1S 0.00000 0.01761 0.02924 0.00000 0.00000 92 2S 0.00000 0.03434 0.05395 0.00000 0.00000 93 3S 0.00000 -0.00169 0.01182 0.00000 0.00000 94 4PX 0.00000 0.00402 0.00038 0.00000 0.00000 95 4PY 0.00000 0.00000 0.00000 0.00237 0.00000 96 4PZ 0.00499 0.00000 0.00000 0.00000 0.00642 97 7 H 1S 0.00000 -0.00100 -0.00014 -0.00125 0.00000 98 2S 0.00000 -0.00566 -0.00060 -0.00625 0.00000 99 3S 0.00000 -0.00629 -0.00036 -0.00567 0.00000 100 4PX 0.00000 0.00005 -0.00009 0.00010 0.00000 101 4PY 0.00000 -0.00009 -0.00004 0.00024 0.00000 102 4PZ 0.00001 0.00000 0.00000 0.00000 0.00015 103 8 H 1S 0.00000 0.00002 0.00000 0.00002 0.00000 104 2S 0.00000 0.00028 0.00010 0.00024 0.00000 105 3S 0.00000 0.00120 0.00063 0.00085 0.00000 106 4PX 0.00000 0.00001 -0.00001 0.00000 0.00000 107 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 108 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 109 9 H 1S 0.00000 0.00002 0.00000 0.00002 0.00000 110 2S 0.00000 0.00028 0.00010 0.00024 0.00000 111 3S 0.00000 0.00120 0.00063 0.00085 0.00000 112 4PX 0.00000 0.00001 -0.00001 0.00000 0.00000 113 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 115 10 H 1S 0.00000 -0.00100 -0.00014 -0.00125 0.00000 116 2S 0.00000 -0.00566 -0.00060 -0.00625 0.00000 117 3S 0.00000 -0.00629 -0.00036 -0.00567 0.00000 118 4PX 0.00000 0.00005 -0.00009 0.00010 0.00000 119 4PY 0.00000 -0.00009 -0.00004 0.00024 0.00000 120 4PZ 0.00001 0.00000 0.00000 0.00000 0.00015 86 87 88 89 90 86 5D 0 0.00036 87 5D+1 0.00000 0.00029 88 5D-1 0.00000 0.00000 0.00122 89 5D+2 0.00000 0.00000 0.00000 0.00130 90 5D-2 0.00000 0.00000 0.00000 0.00000 0.00106 91 6 H 1S 0.00043 0.00000 0.00000 0.00200 0.00000 92 2S 0.00026 0.00000 0.00000 0.00152 0.00000 93 3S 0.00001 0.00000 0.00000 0.00009 0.00000 94 4PX 0.00005 0.00000 0.00000 0.00013 0.00000 95 4PY 0.00000 0.00000 0.00000 0.00000 -0.00019 96 4PZ 0.00000 -0.00008 0.00000 0.00000 0.00000 97 7 H 1S 0.00000 0.00000 0.00000 0.00001 0.00000 98 2S 0.00000 0.00000 0.00000 0.00021 -0.00005 99 3S -0.00001 0.00000 0.00000 0.00008 -0.00003 100 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4PY 0.00000 0.00000 0.00000 0.00001 0.00000 102 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00000 105 3S 0.00000 0.00000 0.00000 0.00000 -0.00001 106 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 107 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 108 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 110 2S 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S 0.00000 0.00000 0.00000 0.00000 -0.00001 112 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 113 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 10 H 1S 0.00000 0.00000 0.00000 0.00001 0.00000 116 2S 0.00000 0.00000 0.00000 0.00021 -0.00005 117 3S -0.00001 0.00000 0.00000 0.00008 -0.00003 118 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 4PY 0.00000 0.00000 0.00000 0.00001 0.00000 120 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 92 93 94 95 91 6 H 1S 0.08217 92 2S 0.07216 0.13214 93 3S 0.01138 0.03372 0.01648 94 4PX 0.00000 0.00000 0.00000 0.00175 95 4PY 0.00000 0.00000 0.00000 0.00000 0.00047 96 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 7 H 1S 0.00000 -0.00002 -0.00023 0.00000 0.00000 98 2S -0.00001 -0.00037 -0.00101 0.00000 -0.00002 99 3S -0.00014 -0.00087 -0.00105 -0.00001 -0.00007 100 4PX 0.00000 -0.00001 -0.00003 0.00000 0.00000 101 4PY 0.00000 -0.00001 -0.00005 0.00000 0.00000 102 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 8 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 104 2S 0.00000 0.00000 -0.00006 0.00000 0.00000 105 3S -0.00001 -0.00006 -0.00020 0.00000 0.00000 106 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 107 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 108 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 9 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 110 2S 0.00000 0.00000 -0.00006 0.00000 0.00000 111 3S -0.00001 -0.00006 -0.00020 0.00000 0.00000 112 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 113 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 10 H 1S 0.00000 -0.00002 -0.00023 0.00000 0.00000 116 2S -0.00001 -0.00037 -0.00101 0.00000 -0.00002 117 3S -0.00014 -0.00087 -0.00105 -0.00001 -0.00007 118 4PX 0.00000 -0.00001 -0.00003 0.00000 0.00000 119 4PY 0.00000 -0.00001 -0.00005 0.00000 0.00000 120 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 97 98 99 100 96 4PZ 0.00117 97 7 H 1S 0.00000 0.08138 98 2S 0.00000 0.08017 0.15936 99 3S 0.00000 0.01555 0.04733 0.02523 100 4PX 0.00000 0.00000 0.00000 0.00000 0.00041 101 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 8 H 1S 0.00000 0.00000 0.00000 -0.00010 0.00000 104 2S 0.00000 0.00000 -0.00010 -0.00047 -0.00001 105 3S 0.00000 -0.00011 -0.00048 -0.00059 -0.00004 106 4PX 0.00000 0.00000 0.00000 -0.00004 0.00000 107 4PY 0.00000 0.00000 0.00000 -0.00002 0.00000 108 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 110 2S 0.00000 0.00000 0.00000 -0.00003 0.00000 111 3S 0.00000 0.00000 -0.00004 -0.00016 0.00000 112 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 113 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 10 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 116 2S 0.00000 0.00000 0.00000 -0.00005 0.00000 117 3S 0.00000 -0.00001 -0.00005 -0.00018 0.00000 118 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 102 103 104 105 101 4PY 0.00129 102 4PZ 0.00000 0.00064 103 8 H 1S 0.00000 0.00000 0.08152 104 2S 0.00000 0.00000 0.07996 0.15800 105 3S 0.00001 0.00000 0.01716 0.05172 0.03038 106 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 107 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 108 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 9 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00020 110 2S 0.00000 0.00000 -0.00001 -0.00018 -0.00103 111 3S 0.00000 0.00000 -0.00020 -0.00103 -0.00169 112 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 113 4PY 0.00000 0.00000 0.00000 -0.00001 -0.00007 114 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 116 2S 0.00000 0.00000 0.00000 0.00000 -0.00004 117 3S 0.00000 0.00000 0.00000 -0.00003 -0.00016 118 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 107 108 109 110 106 4PX 0.00098 107 4PY 0.00000 0.00069 108 4PZ 0.00000 0.00000 0.00060 109 9 H 1S 0.00000 0.00000 0.00000 0.08152 110 2S 0.00000 -0.00001 0.00000 0.07996 0.15800 111 3S 0.00000 -0.00007 0.00000 0.01716 0.05172 112 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 113 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 116 2S 0.00000 0.00000 0.00000 0.00000 -0.00010 117 3S 0.00000 0.00000 0.00000 -0.00010 -0.00047 118 4PX 0.00000 0.00000 0.00000 0.00000 -0.00001 119 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 112 113 114 115 111 3S 0.03038 112 4PX 0.00000 0.00098 113 4PY 0.00000 0.00000 0.00070 114 4PZ 0.00000 0.00000 0.00000 0.00060 115 10 H 1S -0.00011 0.00000 0.00000 0.00000 0.08138 116 2S -0.00048 0.00000 0.00000 0.00000 0.08017 117 3S -0.00059 -0.00004 -0.00002 0.00000 0.01555 118 4PX -0.00004 0.00000 0.00000 0.00000 0.00000 119 4PY 0.00001 0.00000 0.00000 0.00000 0.00000 120 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 116 2S 0.15936 117 3S 0.04733 0.02523 118 4PX 0.00000 0.00000 0.00041 119 4PY 0.00000 0.00000 0.00000 0.00129 120 4PZ 0.00000 0.00000 0.00000 0.00000 0.00064 Gross orbital populations: 1 1 1 C 1S 1.10323 2 2S 0.88548 3 2PX 0.23198 4 2PY 0.21764 5 2PZ 0.20177 6 3S 0.76747 7 3PX 0.50873 8 3PY 0.47888 9 3PZ 0.46944 10 4S 0.34605 11 4PX 0.14354 12 4PY 0.10611 13 4PZ 0.42148 14 5D 0 0.00545 15 5D+1 0.01456 16 5D-1 0.00813 17 5D+2 0.01789 18 5D-2 0.02961 19 2 C 1S 1.10320 20 2S 0.88543 21 2PX 0.23534 22 2PY 0.22913 23 2PZ 0.19083 24 3S 0.76128 25 3PX 0.51258 26 3PY 0.51301 27 3PZ 0.45195 28 4S 0.44221 29 4PX 0.18525 30 4PY 0.18247 31 4PZ 0.42553 32 5D 0 0.00419 33 5D+1 0.00748 34 5D-1 0.00910 35 5D+2 0.01708 36 5D-2 0.01879 37 3 C 1S 1.10320 38 2S 0.88543 39 2PX 0.23534 40 2PY 0.22913 41 2PZ 0.19083 42 3S 0.76128 43 3PX 0.51258 44 3PY 0.51301 45 3PZ 0.45195 46 4S 0.44221 47 4PX 0.18525 48 4PY 0.18247 49 4PZ 0.42553 50 5D 0 0.00419 51 5D+1 0.00748 52 5D-1 0.00910 53 5D+2 0.01708 54 5D-2 0.01879 55 4 C 1S 1.10323 56 2S 0.88548 57 2PX 0.23198 58 2PY 0.21764 59 2PZ 0.20177 60 3S 0.76747 61 3PX 0.50874 62 3PY 0.47887 63 3PZ 0.46944 64 4S 0.34605 65 4PX 0.14354 66 4PY 0.10611 67 4PZ 0.42148 68 5D 0 0.00545 69 5D+1 0.01456 70 5D-1 0.00813 71 5D+2 0.01789 72 5D-2 0.02961 73 5 N 1S 1.09445 74 2S 0.89654 75 2PX 0.25634 76 2PY 0.25657 77 2PZ 0.30293 78 3S 0.85806 79 3PX 0.58016 80 3PY 0.58615 81 3PZ 0.65197 82 4S 0.60563 83 4PX 0.31642 84 4PY 0.29819 85 4PZ 0.58989 86 5D 0 0.00267 87 5D+1 0.00207 88 5D-1 0.00863 89 5D+2 0.01144 90 5D-2 0.00920 91 6 H 1S 0.27580 92 2S 0.40211 93 3S 0.05757 94 4PX 0.02137 95 4PY 0.00680 96 4PZ 0.01398 97 7 H 1S 0.27690 98 2S 0.48888 99 3S 0.10906 100 4PX 0.00530 101 4PY 0.01340 102 4PZ 0.00774 103 8 H 1S 0.27707 104 2S 0.48887 105 3S 0.12166 106 4PX 0.01095 107 4PY 0.00816 108 4PZ 0.00725 109 9 H 1S 0.27707 110 2S 0.48887 111 3S 0.12166 112 4PX 0.01095 113 4PY 0.00816 114 4PZ 0.00725 115 10 H 1S 0.27690 116 2S 0.48888 117 3S 0.10906 118 4PX 0.00530 119 4PY 0.01340 120 4PZ 0.00774 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.888509 0.561454 -0.103136 -0.154111 0.413456 -0.034707 2 C 0.561454 4.891068 0.541654 -0.103136 -0.073155 0.007865 3 C -0.103136 0.541654 4.891068 0.561454 -0.073155 0.007865 4 C -0.154111 -0.103136 0.561454 4.888510 0.413456 -0.034707 5 N 0.413456 -0.073155 -0.073155 0.413456 6.336934 0.371137 6 H -0.034707 0.007865 0.007865 -0.034707 0.371137 0.468699 7 H 0.411907 -0.035233 0.005163 0.006177 -0.034749 -0.003919 8 H -0.043209 0.422331 -0.043163 0.011098 0.004074 -0.000337 9 H 0.011098 -0.043163 0.422331 -0.043209 0.004074 -0.000337 10 H 0.006177 0.005163 -0.035232 0.411907 -0.034749 -0.003919 7 8 9 10 1 C 0.411907 -0.043209 0.011098 0.006177 2 C -0.035233 0.422331 -0.043163 0.005163 3 C 0.005163 -0.043163 0.422331 -0.035232 4 C 0.006177 0.011098 -0.043209 0.411907 5 N -0.034749 0.004074 0.004074 -0.034749 6 H -0.003919 -0.000337 -0.000337 -0.003919 7 H 0.554429 -0.001966 -0.000238 -0.000299 8 H -0.001966 0.569861 -0.004492 -0.000238 9 H -0.000238 -0.004492 0.569861 -0.001966 10 H -0.000299 -0.000238 -0.001966 0.554428 Mulliken charges: 1 1 C 0.042563 2 C -0.174850 3 C -0.174849 4 C 0.042561 5 N -0.327322 6 H 0.222360 7 H 0.098728 8 H 0.086041 9 H 0.086041 10 H 0.098728 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.141290 2 C -0.088809 3 C -0.088808 4 C 0.141289 5 N -0.104962 Electronic spatial extent (au): = 305.5006 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.9413 Y= 0.0000 Z= 0.0001 Tot= 1.9413 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.6334 YY= -26.8030 ZZ= -33.6962 XY= 0.0000 XZ= 0.0005 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.4108 YY= 1.2412 ZZ= -5.6521 XY= 0.0000 XZ= 0.0005 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 12.5991 YYY= -0.0001 ZZZ= 0.0003 XYY= 2.7766 XXY= -0.0001 XXZ= 0.0007 XZZ= 2.3378 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -150.4741 YYYY= -176.7291 ZZZZ= -37.2681 XXXY= -0.0003 XXXZ= -0.0001 YYYX= -0.0001 YYYZ= -0.0025 ZZZX= -0.0029 ZZZY= -0.0053 XXYY= -55.9331 XXZZ= -40.6886 YYZZ= -43.7362 XXYZ= -0.0009 YYXZ= -0.0005 ZZXY= -0.0001 N-N= 1.609545093592D+02 E-N=-8.106607128843D+02 KE= 2.093569195349D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.353120 22.050066 2 O -10.184281 15.954514 3 O -10.184264 15.955476 4 O -10.148019 15.952997 5 O -10.147586 15.954347 6 O -0.973196 1.853979 7 O -0.769660 1.671293 8 O -0.717914 1.671404 9 O -0.588227 1.488400 10 O -0.562805 1.504874 11 O -0.542964 1.207619 12 O -0.428892 1.435680 13 O -0.422450 1.427952 14 O -0.404084 1.216033 15 O -0.387908 1.380688 16 O -0.373646 1.396518 17 O -0.242795 1.359757 18 O -0.212407 1.196863 19 V 0.036545 0.707939 20 V 0.036743 1.601687 21 V 0.080152 1.400508 22 V 0.084175 0.664286 23 V 0.088613 0.591555 24 V 0.105944 0.754621 25 V 0.116915 0.695637 26 V 0.221065 1.352934 27 V 0.221366 1.519249 28 V 0.257541 0.975342 29 V 0.300031 1.014444 30 V 0.309691 1.174780 31 V 0.372495 1.574563 32 V 0.411528 1.629813 33 V 0.411853 1.293954 34 V 0.417248 1.596689 35 V 0.418428 1.700299 36 V 0.454112 1.310650 37 V 0.470825 1.883867 38 V 0.483835 1.740186 39 V 0.484208 1.447336 40 V 0.558867 1.653328 41 V 0.605631 1.820394 42 V 0.605882 1.995459 43 V 0.660442 1.825279 44 V 0.666665 1.936735 45 V 0.669687 2.034997 46 V 0.671154 2.389634 47 V 0.713376 2.291659 48 V 0.749293 2.607528 49 V 0.783139 2.378109 50 V 0.804374 1.793784 51 V 0.821479 2.510612 52 V 0.931137 2.070018 53 V 0.955458 2.026763 54 V 0.960262 1.846377 55 V 1.043368 2.046373 56 V 1.094198 1.996106 57 V 1.130890 1.997143 58 V 1.133089 2.506487 59 V 1.176255 2.115874 60 V 1.183430 2.064246 61 V 1.321735 2.373318 62 V 1.463616 2.430744 63 V 1.491766 2.466704 64 V 1.544248 2.543263 65 V 1.556856 2.387190 66 V 1.558956 2.739719 67 V 1.577720 2.415640 68 V 1.618764 2.736018 69 V 1.668109 2.952020 70 V 1.670780 2.681607 71 V 1.711843 2.519597 72 V 1.771458 2.930808 73 V 1.800572 2.883628 74 V 1.822942 2.802035 75 V 1.826066 3.165953 76 V 1.885426 3.230954 77 V 1.924180 3.505150 78 V 1.951869 3.667525 79 V 1.983509 3.077696 80 V 1.997421 2.920505 81 V 2.083863 3.738234 82 V 2.134411 3.430010 83 V 2.234305 4.407040 84 V 2.292198 3.429738 85 V 2.375406 3.690888 86 V 2.425926 4.455506 87 V 2.438285 3.965818 88 V 2.495965 4.422133 89 V 2.512782 4.651353 90 V 2.543885 4.118733 91 V 2.587189 4.300228 92 V 2.614956 4.304313 93 V 2.630757 5.957957 94 V 2.657260 4.374508 95 V 2.672397 4.248855 96 V 2.701254 4.115227 97 V 2.706439 4.167625 98 V 2.745497 5.975409 99 V 2.826221 4.663681 100 V 2.851098 5.967028 101 V 2.929881 5.094902 102 V 2.993318 6.224057 103 V 3.166411 6.846987 104 V 3.287341 6.794753 105 V 3.394292 5.921165 106 V 3.419805 6.937913 107 V 3.479953 5.652900 108 V 3.531959 7.025452 109 V 3.757903 7.148485 110 V 3.763790 8.847365 111 V 4.025145 6.794826 112 V 4.077667 6.879456 113 V 4.255958 7.455141 114 V 4.905753 9.451234 115 V 5.113626 9.227033 116 V 23.654724 60.256136 117 V 23.892562 60.347459 118 V 24.139696 60.433236 119 V 24.205188 60.416654 120 V 35.577400 89.007124 Total kinetic energy from orbitals= 2.093569195349D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Title Card Required Storage needed: 43764 in NPA, 58078 in NBO (1703935420 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99919 -10.05270 2 C 1 S Val( 2S) 0.91668 -0.14115 3 C 1 S Ryd( 3S) 0.00253 0.72185 4 C 1 S Ryd( 4S) 0.00001 23.21779 5 C 1 px Val( 2p) 1.00174 -0.04387 6 C 1 px Ryd( 3p) 0.00604 0.82595 7 C 1 px Ryd( 4p) 0.00023 2.83717 8 C 1 py Val( 2p) 1.01584 -0.02409 9 C 1 py Ryd( 3p) 0.00504 1.12970 10 C 1 py Ryd( 4p) 0.00019 2.92525 11 C 1 pz Val( 2p) 1.09246 -0.10748 12 C 1 pz Ryd( 3p) 0.00396 0.54302 13 C 1 pz Ryd( 4p) 0.00009 2.59919 14 C 1 dxy Ryd( 3d) 0.00127 2.59815 15 C 1 dxz Ryd( 3d) 0.00096 1.64430 16 C 1 dyz Ryd( 3d) 0.00078 1.62673 17 C 1 dx2y2 Ryd( 3d) 0.00075 2.47904 18 C 1 dz2 Ryd( 3d) 0.00052 2.04304 19 C 2 S Cor( 1S) 1.99915 -10.01018 20 C 2 S Val( 2S) 0.95667 -0.13707 21 C 2 S Ryd( 3S) 0.00125 0.91979 22 C 2 S Ryd( 4S) 0.00001 23.31922 23 C 2 px Val( 2p) 1.13093 -0.03394 24 C 2 px Ryd( 3p) 0.00484 1.10095 25 C 2 px Ryd( 4p) 0.00010 3.01167 26 C 2 py Val( 2p) 1.08998 -0.03290 27 C 2 py Ryd( 3p) 0.00428 0.98228 28 C 2 py Ryd( 4p) 0.00013 3.00766 29 C 2 pz Val( 2p) 1.09998 -0.08984 30 C 2 pz Ryd( 3p) 0.00147 0.60004 31 C 2 pz Ryd( 4p) 0.00003 2.62207 32 C 2 dxy Ryd( 3d) 0.00079 2.47987 33 C 2 dxz Ryd( 3d) 0.00060 1.68465 34 C 2 dyz Ryd( 3d) 0.00058 1.65603 35 C 2 dx2y2 Ryd( 3d) 0.00066 2.63536 36 C 2 dz2 Ryd( 3d) 0.00045 2.12581 37 C 3 S Cor( 1S) 1.99915 -10.01018 38 C 3 S Val( 2S) 0.95667 -0.13707 39 C 3 S Ryd( 3S) 0.00125 0.91979 40 C 3 S Ryd( 4S) 0.00001 23.31922 41 C 3 px Val( 2p) 1.13093 -0.03395 42 C 3 px Ryd( 3p) 0.00484 1.10094 43 C 3 px Ryd( 4p) 0.00010 3.01167 44 C 3 py Val( 2p) 1.08998 -0.03290 45 C 3 py Ryd( 3p) 0.00428 0.98230 46 C 3 py Ryd( 4p) 0.00013 3.00766 47 C 3 pz Val( 2p) 1.09998 -0.08984 48 C 3 pz Ryd( 3p) 0.00147 0.60004 49 C 3 pz Ryd( 4p) 0.00003 2.62207 50 C 3 dxy Ryd( 3d) 0.00079 2.47986 51 C 3 dxz Ryd( 3d) 0.00060 1.68465 52 C 3 dyz Ryd( 3d) 0.00058 1.65603 53 C 3 dx2y2 Ryd( 3d) 0.00066 2.63537 54 C 3 dz2 Ryd( 3d) 0.00045 2.12581 55 C 4 S Cor( 1S) 1.99919 -10.05270 56 C 4 S Val( 2S) 0.91668 -0.14115 57 C 4 S Ryd( 3S) 0.00253 0.72185 58 C 4 S Ryd( 4S) 0.00001 23.21779 59 C 4 px Val( 2p) 1.00175 -0.04387 60 C 4 px Ryd( 3p) 0.00604 0.82596 61 C 4 px Ryd( 4p) 0.00023 2.83717 62 C 4 py Val( 2p) 1.01583 -0.02409 63 C 4 py Ryd( 3p) 0.00504 1.12969 64 C 4 py Ryd( 4p) 0.00019 2.92526 65 C 4 pz Val( 2p) 1.09246 -0.10748 66 C 4 pz Ryd( 3p) 0.00396 0.54302 67 C 4 pz Ryd( 4p) 0.00009 2.59919 68 C 4 dxy Ryd( 3d) 0.00127 2.59813 69 C 4 dxz Ryd( 3d) 0.00096 1.64430 70 C 4 dyz Ryd( 3d) 0.00078 1.62673 71 C 4 dx2y2 Ryd( 3d) 0.00075 2.47906 72 C 4 dz2 Ryd( 3d) 0.00052 2.04304 73 N 5 S Cor( 1S) 1.99934 -14.18364 74 N 5 S Val( 2S) 1.23716 -0.51927 75 N 5 S Ryd( 3S) 0.00026 1.53427 76 N 5 S Ryd( 4S) 0.00000 35.09554 77 N 5 px Val( 2p) 1.38203 -0.24562 78 N 5 px Ryd( 3p) 0.00345 1.17606 79 N 5 px Ryd( 4p) 0.00003 4.43970 80 N 5 py Val( 2p) 1.30175 -0.23858 81 N 5 py Ryd( 3p) 0.00186 0.90485 82 N 5 py Ryd( 4p) 0.00004 4.34829 83 N 5 pz Val( 2p) 1.59370 -0.25196 84 N 5 pz Ryd( 3p) 0.00172 0.67628 85 N 5 pz Ryd( 4p) 0.00001 3.69116 86 N 5 dxy Ryd( 3d) 0.00078 2.97962 87 N 5 dxz Ryd( 3d) 0.00031 2.22562 88 N 5 dyz Ryd( 3d) 0.00077 2.18788 89 N 5 dx2y2 Ryd( 3d) 0.00093 2.89160 90 N 5 dz2 Ryd( 3d) 0.00060 2.61483 91 H 6 S Val( 1S) 0.60011 0.08822 92 H 6 S Ryd( 2S) 0.00137 0.31942 93 H 6 S Ryd( 3S) 0.00038 2.15954 94 H 6 px Ryd( 2p) 0.00052 2.67557 95 H 6 py Ryd( 2p) 0.00017 1.90422 96 H 6 pz Ryd( 2p) 0.00065 1.55308 97 H 7 S Val( 1S) 0.80138 0.04717 98 H 7 S Ryd( 2S) 0.00077 0.33090 99 H 7 S Ryd( 3S) 0.00018 2.06837 100 H 7 px Ryd( 2p) 0.00017 2.02198 101 H 7 py Ryd( 2p) 0.00044 2.61099 102 H 7 pz Ryd( 2p) 0.00029 1.59219 103 H 8 S Val( 1S) 0.79100 0.07772 104 H 8 S Ryd( 2S) 0.00069 0.35614 105 H 8 S Ryd( 3S) 0.00015 2.08426 106 H 8 px Ryd( 2p) 0.00034 2.46479 107 H 8 py Ryd( 2p) 0.00024 2.21289 108 H 8 pz Ryd( 2p) 0.00022 1.60965 109 H 9 S Val( 1S) 0.79100 0.07772 110 H 9 S Ryd( 2S) 0.00069 0.35614 111 H 9 S Ryd( 3S) 0.00015 2.08426 112 H 9 px Ryd( 2p) 0.00034 2.46477 113 H 9 py Ryd( 2p) 0.00024 2.21291 114 H 9 pz Ryd( 2p) 0.00022 1.60965 115 H 10 S Val( 1S) 0.80138 0.04717 116 H 10 S Ryd( 2S) 0.00077 0.33089 117 H 10 S Ryd( 3S) 0.00018 2.06837 118 H 10 px Ryd( 2p) 0.00017 2.02200 119 H 10 py Ryd( 2p) 0.00044 2.61097 120 H 10 pz Ryd( 2p) 0.00029 1.59219 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.04829 1.99919 4.02673 0.02237 6.04829 C 2 -0.29189 1.99915 4.27756 0.01518 6.29189 C 3 -0.29189 1.99915 4.27756 0.01518 6.29189 C 4 -0.04829 1.99919 4.02673 0.02237 6.04829 N 5 -0.52473 1.99934 5.51464 0.01075 7.52473 H 6 0.39680 0.00000 0.60011 0.00309 0.60320 H 7 0.19677 0.00000 0.80138 0.00184 0.80323 H 8 0.20737 0.00000 0.79100 0.00164 0.79263 H 9 0.20737 0.00000 0.79100 0.00164 0.79263 H 10 0.19677 0.00000 0.80138 0.00184 0.80323 ======================================================================= * Total * 0.00000 9.99601 25.90809 0.09589 36.00000 Natural Population -------------------------------------------------------- Core 9.99601 ( 99.9601% of 10) Valence 25.90809 ( 99.6465% of 26) Natural Minimal Basis 35.90411 ( 99.7336% of 36) Natural Rydberg Basis 0.09589 ( 0.2664% of 36) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.92)2p( 3.11)3p( 0.02) C 2 [core]2S( 0.96)2p( 3.32)3p( 0.01) C 3 [core]2S( 0.96)2p( 3.32)3p( 0.01) C 4 [core]2S( 0.92)2p( 3.11)3p( 0.02) N 5 [core]2S( 1.24)2p( 4.28)3p( 0.01) H 6 1S( 0.60) H 7 1S( 0.80) H 8 1S( 0.79) H 9 1S( 0.79) H 10 1S( 0.80) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 33.93963 2.06037 5 11 0 2 2 2 0.57 2(2) 1.90 33.93964 2.06036 5 11 0 2 2 2 0.57 3(1) 1.80 35.12941 0.87059 5 12 0 1 1 2 0.32 4(2) 1.80 35.12941 0.87059 5 12 0 1 1 2 0.32 5(1) 1.70 35.12941 0.87059 5 12 0 1 1 2 0.32 6(2) 1.70 35.12941 0.87059 5 12 0 1 1 2 0.32 7(1) 1.60 35.12941 0.87059 5 12 0 1 1 2 0.32 8(2) 1.60 34.51236 1.48764 5 12 0 1 1 2 0.57 9(3) 1.60 35.12941 0.87059 5 12 0 1 1 2 0.32 10(1) 1.50 35.12941 0.87059 5 12 0 1 0 2 0.32 11(2) 1.50 34.19699 1.80301 5 11 0 2 1 2 0.57 12(3) 1.50 35.12941 0.87059 5 12 0 1 0 2 0.32 13(1) 1.80 35.12941 0.87059 5 12 0 1 1 2 0.32 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 9.99603 ( 99.960% of 10) Valence Lewis 25.13338 ( 96.667% of 26) ================== ============================ Total Lewis 35.12941 ( 97.582% of 36) ----------------------------------------------------- Valence non-Lewis 0.81777 ( 2.272% of 36) Rydberg non-Lewis 0.05283 ( 0.147% of 36) ================== ============================ Total non-Lewis 0.87059 ( 2.418% of 36) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97919) BD ( 1) C 1 - C 2 ( 50.38%) 0.7098* C 1 s( 39.37%)p 1.54( 60.59%)d 0.00( 0.04%) 0.0001 0.6273 0.0105 0.0007 -0.7637 0.0183 0.0009 0.1446 0.0364 -0.0067 0.0000 0.0000 0.0000 -0.0137 0.0000 0.0000 0.0117 -0.0108 ( 49.62%) 0.7044* C 2 s( 34.45%)p 1.90( 65.50%)d 0.00( 0.06%) 0.0001 0.5867 0.0151 -0.0001 0.7369 -0.0046 -0.0017 -0.3311 0.0475 -0.0005 0.0000 0.0000 0.0000 -0.0088 0.0000 0.0000 0.0170 -0.0135 2. (1.85363) BD ( 2) C 1 - C 2 ( 49.77%) 0.7055* C 1 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.9992 0.0327 0.0062 0.0000 -0.0176 0.0156 0.0000 0.0000 ( 50.23%) 0.7087* C 2 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.9995 0.0210 0.0034 0.0000 0.0247 0.0007 0.0000 0.0000 3. (1.98755) BD ( 1) C 1 - N 5 ( 36.94%) 0.6078* C 1 s( 27.63%)p 2.62( 72.26%)d 0.00( 0.12%) 0.0000 0.5245 0.0333 -0.0001 0.5505 -0.0719 0.0030 0.6435 -0.0158 -0.0081 0.0001 0.0000 0.0000 0.0266 0.0000 0.0000 -0.0094 -0.0198 ( 63.06%) 0.7941* N 5 s( 36.02%)p 1.78( 63.94%)d 0.00( 0.04%) 0.0000 0.6001 0.0014 0.0002 -0.3727 -0.0270 0.0008 -0.7066 0.0221 -0.0009 -0.0001 0.0000 0.0000 0.0155 0.0000 0.0000 -0.0050 -0.0130 4. (1.98449) BD ( 1) C 1 - H 7 ( 60.00%) 0.7746* C 1 s( 33.08%)p 2.02( 66.88%)d 0.00( 0.04%) 0.0003 -0.5746 0.0258 0.0005 -0.3300 -0.0105 0.0009 0.7481 0.0083 -0.0019 0.0000 0.0000 0.0000 0.0149 0.0000 0.0000 0.0100 0.0091 ( 40.00%) 0.6325* H 7 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0004 -0.0010 0.0084 -0.0223 0.0000 5. (1.97327) BD ( 1) C 2 - C 3 ( 50.00%) 0.7071* C 2 s( 34.15%)p 1.93( 65.81%)d 0.00( 0.05%) -0.0001 -0.5843 -0.0087 -0.0003 0.1033 -0.0436 0.0021 -0.8034 0.0102 0.0033 0.0000 0.0000 0.0000 -0.0034 0.0000 0.0000 0.0163 0.0136 ( 50.00%) 0.7071* C 3 s( 34.15%)p 1.93( 65.81%)d 0.00( 0.05%) -0.0001 -0.5843 -0.0087 -0.0003 0.1033 -0.0436 0.0021 0.8034 -0.0102 -0.0033 0.0000 0.0000 0.0000 0.0034 0.0000 0.0000 0.0163 0.0136 6. (1.98306) BD ( 1) C 2 - H 8 ( 60.46%) 0.7775* C 2 s( 31.36%)p 2.19( 68.61%)d 0.00( 0.04%) 0.0003 -0.5596 0.0189 0.0001 0.6660 0.0069 0.0008 0.4923 0.0075 0.0006 0.0001 0.0000 0.0000 -0.0168 0.0000 0.0000 -0.0038 0.0081 ( 39.54%) 0.6288* H 8 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0009 -0.0007 -0.0176 -0.0133 0.0000 7. (1.97919) BD ( 1) C 3 - C 4 ( 49.62%) 0.7044* C 3 s( 34.45%)p 1.90( 65.50%)d 0.00( 0.06%) 0.0001 0.5867 0.0151 -0.0001 0.7369 -0.0046 -0.0017 0.3311 -0.0475 0.0005 0.0000 0.0000 0.0000 0.0088 0.0000 0.0000 0.0170 -0.0135 ( 50.38%) 0.7098* C 4 s( 39.37%)p 1.54( 60.59%)d 0.00( 0.04%) 0.0001 0.6273 0.0105 0.0007 -0.7637 0.0183 0.0009 -0.1446 -0.0364 0.0067 0.0000 0.0000 0.0000 0.0137 0.0000 0.0000 0.0117 -0.0108 8. (1.85363) BD ( 2) C 3 - C 4 ( 50.23%) 0.7087* C 3 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.9995 0.0210 0.0034 0.0000 0.0247 -0.0007 0.0000 0.0000 ( 49.77%) 0.7055* C 4 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.9992 0.0327 0.0062 0.0000 -0.0176 -0.0156 0.0000 0.0000 9. (1.98306) BD ( 1) C 3 - H 9 ( 60.46%) 0.7775* C 3 s( 31.36%)p 2.19( 68.61%)d 0.00( 0.04%) 0.0003 -0.5596 0.0189 0.0001 0.6660 0.0069 0.0008 -0.4924 -0.0075 -0.0006 0.0000 0.0000 0.0000 0.0168 0.0000 0.0000 -0.0038 0.0081 ( 39.54%) 0.6288* H 9 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0009 -0.0007 -0.0176 0.0133 0.0000 10. (1.98755) BD ( 1) C 4 - N 5 ( 36.94%) 0.6078* C 4 s( 27.63%)p 2.62( 72.26%)d 0.00( 0.12%) 0.0000 0.5245 0.0333 -0.0001 0.5504 -0.0719 0.0030 -0.6435 0.0158 0.0081 0.0000 0.0000 0.0000 -0.0266 0.0000 0.0000 -0.0094 -0.0198 ( 63.06%) 0.7941* N 5 s( 36.02%)p 1.78( 63.94%)d 0.00( 0.04%) 0.0000 0.6001 0.0014 0.0002 -0.3727 -0.0270 0.0008 0.7066 -0.0221 0.0009 0.0000 0.0000 0.0000 -0.0155 0.0000 0.0000 -0.0050 -0.0130 11. (1.98449) BD ( 1) C 4 - H 10 ( 60.00%) 0.7746* C 4 s( 33.08%)p 2.02( 66.88%)d 0.00( 0.04%) -0.0003 0.5746 -0.0258 -0.0005 0.3300 0.0105 -0.0009 0.7481 0.0083 -0.0019 0.0001 0.0000 0.0000 0.0149 0.0000 0.0000 -0.0100 -0.0091 ( 40.00%) 0.6325* H 10 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0004 0.0010 -0.0084 -0.0223 0.0000 12. (1.99037) BD ( 1) N 5 - H 6 ( 70.42%) 0.8392* N 5 s( 27.83%)p 2.59( 72.13%)d 0.00( 0.04%) -0.0002 0.5275 -0.0015 -0.0004 0.8493 0.0023 -0.0018 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0172 -0.0106 ( 29.58%) 0.5439* H 6 s( 99.93%)p 0.00( 0.07%) 0.9997 -0.0016 0.0031 -0.0257 0.0000 0.0000 13. (1.99919) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (1.99915) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.99915) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (1.99919) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0002 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99934) CR ( 1) N 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.59391) LP ( 1) N 5 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.9999 0.0092 0.0011 0.0000 -0.0068 0.0000 0.0000 0.0000 19. (0.00509) RY*( 1) C 1 s( 5.80%)p14.21( 82.47%)d 2.02( 11.72%) 0.0000 0.0117 0.2405 0.0058 -0.0094 0.4502 0.0274 0.0199 -0.7878 -0.0150 0.0000 0.0000 0.0000 -0.2112 0.0000 0.0000 -0.2642 -0.0531 20. (0.00308) RY*( 2) C 1 s( 0.00%)p 1.00( 84.00%)d 0.19( 16.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0273 0.9114 0.0934 0.0000 -0.1533 -0.3694 0.0000 0.0000 21. (0.00148) RY*( 3) C 1 s( 2.64%)p36.20( 95.71%)d 0.62( 1.64%) 0.0000 -0.0151 0.1619 -0.0013 -0.0550 -0.8284 0.3175 -0.0467 -0.3948 0.0949 0.0000 0.0000 0.0000 -0.1198 0.0000 0.0000 0.0390 -0.0236 22. (0.00109) RY*( 4) C 1 s( 0.00%)p 1.00( 5.30%)d17.86( 94.70%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0069 0.2172 0.0761 -0.0001 0.9605 0.1560 0.0000 0.0001 23. (0.00053) RY*( 5) C 1 s( 87.80%)p 0.11( 9.98%)d 0.03( 2.22%) 0.0000 -0.0131 0.9346 -0.0662 0.0112 0.0489 0.0349 -0.0415 0.2728 -0.1411 0.0000 0.0000 0.0000 0.0685 0.0000 0.0000 0.0912 -0.0959 24. (0.00016) RY*( 6) C 1 s( 0.69%)p22.14( 15.23%)d99.99( 84.08%) 0.0000 -0.0019 0.0649 0.0517 -0.0377 -0.1756 -0.3172 -0.0283 -0.1082 0.0833 0.0000 0.0000 0.0000 0.7394 0.0000 0.0001 -0.5420 -0.0187 25. (0.00010) RY*( 7) C 1 s( 10.85%)p 5.53( 59.97%)d 2.69( 29.18%) 0.0000 0.0134 0.1882 0.2699 0.0061 -0.0405 -0.4570 0.0045 -0.0118 0.6238 0.0000 0.0000 0.0000 -0.2058 0.0000 -0.0001 0.1288 0.4825 26. (0.00006) RY*( 8) C 1 s( 1.64%)p54.60( 89.34%)d 5.51( 9.02%) 27. (0.00003) RY*( 9) C 1 s( 0.17%)p94.48( 16.21%)d99.99( 83.62%) 28. (0.00000) RY*(10) C 1 s( 0.00%)p 1.00( 99.73%)d 0.00( 0.27%) 29. (0.00000) RY*(11) C 1 s( 0.00%)p 1.00( 11.02%)d 8.08( 88.98%) 30. (0.00000) RY*(12) C 1 s( 90.26%)p 0.09( 7.70%)d 0.02( 2.04%) 31. (0.00001) RY*(13) C 1 s( 0.08%)p99.99( 23.66%)d99.99( 76.27%) 32. (0.00445) RY*( 1) C 2 s( 6.68%)p12.72( 85.02%)d 1.24( 8.30%) 0.0000 0.0199 0.2575 0.0104 0.0161 -0.7784 -0.0038 0.0200 -0.4926 -0.0295 0.0000 -0.0001 0.0000 0.2798 0.0000 0.0000 0.0591 -0.0351 33. (0.00124) RY*( 2) C 2 s( 0.25%)p99.99( 99.37%)d 1.51( 0.38%) 0.0000 -0.0052 0.0493 -0.0083 -0.0364 -0.5086 0.1279 0.0348 0.8189 -0.2134 0.0000 0.0000 0.0000 -0.0293 0.0000 0.0000 -0.0532 -0.0110 34. (0.00115) RY*( 3) C 2 s( 0.00%)p 1.00( 72.53%)d 0.38( 27.47%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0160 0.8408 0.1347 0.0000 -0.0725 -0.5191 0.0000 -0.0001 35. (0.00054) RY*( 4) C 2 s( 0.00%)p 1.00( 13.98%)d 6.15( 86.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0067 0.3726 0.0301 0.0000 -0.6122 0.6967 0.0000 0.0000 36. (0.00021) RY*( 5) C 2 s( 75.70%)p 0.21( 15.76%)d 0.11( 8.53%) 0.0000 -0.0142 0.8629 -0.1107 -0.0185 0.2750 -0.0719 -0.0246 0.0449 -0.2718 0.0000 0.0000 0.0000 0.0376 0.0000 0.0000 -0.1790 -0.2278 37. (0.00009) RY*( 6) C 2 s( 7.07%)p10.35( 73.15%)d 2.80( 19.78%) 38. (0.00008) RY*( 7) C 2 s( 14.69%)p 2.91( 42.72%)d 2.90( 42.59%) 39. (0.00004) RY*( 8) C 2 s( 0.51%)p29.37( 14.96%)d99.99( 84.53%) 40. (0.00002) RY*( 9) C 2 s( 2.76%)p12.35( 34.10%)d22.87( 63.14%) 41. (0.00000) RY*(10) C 2 s( 0.00%)p 1.00( 14.02%)d 6.13( 85.98%) 42. (0.00000) RY*(11) C 2 s( 0.00%)p 1.00( 99.52%)d 0.00( 0.48%) 43. (0.00000) RY*(12) C 2 s( 83.49%)p 0.01( 1.11%)d 0.18( 15.40%) 44. (0.00000) RY*(13) C 2 s( 8.90%)p 3.81( 33.89%)d 6.43( 57.20%) 45. (0.00445) RY*( 1) C 3 s( 6.68%)p12.72( 85.02%)d 1.24( 8.30%) 0.0000 0.0199 0.2575 0.0104 0.0161 -0.7784 -0.0038 -0.0200 0.4926 0.0295 0.0000 0.0000 0.0000 -0.2798 0.0000 0.0000 0.0590 -0.0351 46. (0.00124) RY*( 2) C 3 s( 0.25%)p99.99( 99.37%)d 1.51( 0.38%) 0.0000 -0.0052 0.0493 -0.0083 -0.0364 -0.5086 0.1279 -0.0348 -0.8189 0.2134 0.0000 -0.0001 0.0000 0.0293 0.0000 0.0000 -0.0532 -0.0110 47. (0.00115) RY*( 3) C 3 s( 0.00%)p 1.00( 72.53%)d 0.38( 27.47%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0160 0.8408 0.1347 0.0000 -0.0725 0.5191 0.0000 0.0000 48. (0.00054) RY*( 4) C 3 s( 0.00%)p 1.00( 13.98%)d 6.15( 86.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0067 -0.3727 -0.0301 -0.0001 0.6122 0.6967 0.0000 0.0001 49. (0.00021) RY*( 5) C 3 s( 75.70%)p 0.21( 15.76%)d 0.11( 8.53%) 0.0000 -0.0142 0.8629 -0.1107 -0.0185 0.2750 -0.0719 0.0246 -0.0449 0.2718 0.0000 0.0000 0.0000 -0.0376 0.0000 0.0000 -0.1790 -0.2278 50. (0.00009) RY*( 6) C 3 s( 7.06%)p10.35( 73.15%)d 2.80( 19.78%) 51. (0.00008) RY*( 7) C 3 s( 14.69%)p 2.91( 42.72%)d 2.90( 42.59%) 52. (0.00004) RY*( 8) C 3 s( 0.51%)p29.37( 14.96%)d99.99( 84.53%) 53. (0.00002) RY*( 9) C 3 s( 2.76%)p12.35( 34.10%)d22.87( 63.14%) 54. (0.00000) RY*(10) C 3 s( 0.00%)p 1.00( 14.02%)d 6.13( 85.98%) 55. (0.00000) RY*(11) C 3 s( 0.00%)p 1.00( 99.52%)d 0.00( 0.48%) 56. (0.00000) RY*(12) C 3 s( 83.49%)p 0.01( 1.11%)d 0.18( 15.40%) 57. (0.00000) RY*(13) C 3 s( 8.90%)p 3.81( 33.89%)d 6.43( 57.20%) 58. (0.00509) RY*( 1) C 4 s( 5.80%)p14.21( 82.47%)d 2.02( 11.72%) 0.0000 0.0117 0.2405 0.0058 -0.0094 0.4502 0.0274 -0.0199 0.7878 0.0150 0.0000 0.0001 0.0000 0.2112 0.0000 0.0000 -0.2642 -0.0531 59. (0.00308) RY*( 2) C 4 s( 0.00%)p 1.00( 84.00%)d 0.19( 16.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0273 0.9114 0.0934 0.0000 -0.1533 0.3694 0.0000 0.0000 60. (0.00148) RY*( 3) C 4 s( 2.64%)p36.20( 95.71%)d 0.62( 1.64%) 0.0000 -0.0151 0.1619 -0.0013 -0.0550 -0.8284 0.3175 0.0467 0.3949 -0.0949 0.0000 0.0000 0.0000 0.1198 0.0001 0.0000 0.0390 -0.0236 61. (0.00109) RY*( 4) C 4 s( 0.00%)p 1.00( 5.30%)d17.86( 94.70%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0069 0.2172 0.0761 0.0000 0.9605 -0.1560 0.0000 0.0000 62. (0.00053) RY*( 5) C 4 s( 87.80%)p 0.11( 9.98%)d 0.03( 2.22%) 0.0000 -0.0131 0.9346 -0.0662 0.0112 0.0489 0.0349 0.0415 -0.2728 0.1411 0.0000 0.0000 0.0000 -0.0685 0.0000 0.0000 0.0912 -0.0959 63. (0.00016) RY*( 6) C 4 s( 0.69%)p22.14( 15.23%)d99.99( 84.08%) 0.0000 -0.0019 0.0649 0.0517 -0.0377 -0.1756 -0.3172 0.0283 0.1082 -0.0832 0.0000 0.0000 0.0000 -0.7393 -0.0001 0.0000 -0.5421 -0.0187 64. (0.00010) RY*( 7) C 4 s( 10.85%)p 5.53( 59.97%)d 2.69( 29.18%) 0.0000 0.0134 0.1882 0.2699 0.0061 -0.0405 -0.4570 -0.0045 0.0118 -0.6237 0.0000 0.0000 -0.0001 0.2058 0.0000 -0.0001 0.1288 0.4825 65. (0.00006) RY*( 8) C 4 s( 1.64%)p54.60( 89.34%)d 5.51( 9.02%) 66. (0.00003) RY*( 9) C 4 s( 0.17%)p94.48( 16.21%)d99.99( 83.62%) 67. (0.00000) RY*(10) C 4 s( 0.00%)p 1.00( 99.73%)d 0.00( 0.27%) 68. (0.00000) RY*(11) C 4 s( 0.00%)p 1.00( 11.02%)d 8.08( 88.98%) 69. (0.00000) RY*(12) C 4 s( 90.26%)p 0.09( 7.70%)d 0.02( 2.04%) 70. (0.00001) RY*(13) C 4 s( 0.08%)p99.99( 23.66%)d99.99( 76.27%) 71. (0.00234) RY*( 1) N 5 s( 2.06%)p37.50( 77.15%)d10.11( 20.80%) 0.0000 0.0249 0.1411 0.0071 -0.0272 0.8768 0.0435 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 -0.0001 0.0000 0.4536 -0.0474 72. (0.00182) RY*( 2) N 5 s( 0.00%)p 1.00( 87.27%)d 0.15( 12.73%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 -0.0062 0.9333 0.0412 0.0000 0.3567 0.0000 0.0001 0.0000 73. (0.00077) RY*( 3) N 5 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 1.0000 0.0001 0.0001 74. (0.00067) RY*( 4) N 5 s( 0.00%)p 1.00( 95.07%)d 0.05( 4.93%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0256 0.9687 -0.1075 0.0000 0.0001 0.0000 -0.2221 0.0000 -0.0001 0.0000 0.0000 75. (0.00027) RY*( 5) N 5 s( 75.86%)p 0.12( 8.98%)d 0.20( 15.16%) 0.0000 -0.0167 0.8705 -0.0226 0.0049 -0.2595 0.1496 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1823 -0.3441 76. (0.00013) RY*( 6) N 5 s( 0.00%)p 1.00( 5.00%)d18.99( 95.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0283 0.2217 -0.0095 0.0000 0.0000 0.0000 0.9747 0.0001 0.0000 0.0000 0.0000 77. (0.00003) RY*( 7) N 5 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 78. (0.00002) RY*( 8) N 5 s( 3.49%)p 4.55( 15.89%)d23.08( 80.62%) 79. (0.00002) RY*( 9) N 5 s( 20.49%)p 0.93( 19.07%)d 2.95( 60.44%) 80. (0.00000) RY*(10) N 5 s( 0.00%)p 1.00( 12.75%)d 6.84( 87.25%) 81. (0.00000) RY*(11) N 5 s( 0.63%)p99.99( 78.81%)d32.54( 20.56%) 82. (0.00000) RY*(12) N 5 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 83. (0.00000) RY*(13) N 5 s( 97.61%)p 0.00( 0.05%)d 0.02( 2.34%) 84. (0.00140) RY*( 1) H 6 s( 97.45%)p 0.03( 2.55%) 0.0056 0.9871 0.0098 0.1597 0.0000 0.0000 85. (0.00065) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 -0.0001 -0.0001 1.0000 86. (0.00041) RY*( 3) H 6 s( 95.18%)p 0.05( 4.82%) 0.0026 -0.0452 0.9746 0.2195 0.0000 -0.0001 87. (0.00017) RY*( 4) H 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 0.0001 88. (0.00004) RY*( 5) H 6 s( 7.43%)p12.45( 92.57%) 89. (0.00078) RY*( 1) H 7 s( 98.40%)p 0.02( 1.60%) 0.0013 0.9919 0.0010 0.1232 -0.0291 0.0000 90. (0.00029) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 -0.0001 1.0000 91. (0.00018) RY*( 3) H 7 s( 99.94%)p 0.00( 0.06%) -0.0006 -0.0040 0.9997 0.0231 -0.0057 0.0000 92. (0.00010) RY*( 4) H 7 s( 1.42%)p69.48( 98.58%) 93. (0.00003) RY*( 5) H 7 s( 0.30%)p99.99( 99.70%) 94. (0.00072) RY*( 1) H 8 s( 96.31%)p 0.04( 3.69%) 0.0033 0.9814 0.0004 -0.1484 -0.1219 0.0000 95. (0.00022) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 -0.0001 1.0000 96. (0.00015) RY*( 3) H 8 s( 99.58%)p 0.00( 0.42%) -0.0011 0.0021 0.9979 0.0500 -0.0410 0.0000 97. (0.00012) RY*( 4) H 8 s( 0.40%)p99.99( 99.60%) 0.0000 0.0078 0.0628 -0.6022 0.7958 0.0000 98. (0.00003) RY*( 5) H 8 s( 3.75%)p25.64( 96.25%) 99. (0.00072) RY*( 1) H 9 s( 96.31%)p 0.04( 3.69%) 0.0033 0.9814 0.0004 -0.1484 0.1219 0.0000 100. (0.00022) RY*( 2) H 9 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 101. (0.00015) RY*( 3) H 9 s( 99.58%)p 0.00( 0.42%) -0.0011 0.0021 0.9979 0.0500 0.0410 0.0000 102. (0.00012) RY*( 4) H 9 s( 0.40%)p99.99( 99.60%) 0.0000 0.0078 0.0629 -0.6022 -0.7958 -0.0001 103. (0.00003) RY*( 5) H 9 s( 3.75%)p25.64( 96.25%) 104. (0.00078) RY*( 1) H 10 s( 98.40%)p 0.02( 1.60%) 0.0013 0.9919 0.0010 0.1232 0.0291 0.0000 105. (0.00029) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 -0.0001 1.0000 106. (0.00018) RY*( 3) H 10 s( 99.94%)p 0.00( 0.06%) -0.0006 -0.0040 0.9997 0.0231 0.0057 0.0000 107. (0.00010) RY*( 4) H 10 s( 1.42%)p69.48( 98.58%) 108. (0.00003) RY*( 5) H 10 s( 0.30%)p99.99( 99.70%) 109. (0.01126) BD*( 1) C 1 - C 2 ( 49.62%) 0.7044* C 1 s( 39.37%)p 1.54( 60.59%)d 0.00( 0.04%) -0.0001 -0.6273 -0.0105 -0.0007 0.7637 -0.0183 -0.0009 -0.1446 -0.0364 0.0067 0.0000 0.0000 0.0000 0.0137 0.0000 0.0000 -0.0117 0.0108 ( 50.38%) -0.7098* C 2 s( 34.45%)p 1.90( 65.50%)d 0.00( 0.06%) -0.0001 -0.5867 -0.0151 0.0001 -0.7369 0.0046 0.0017 0.3311 -0.0475 0.0005 0.0000 0.0000 0.0000 0.0088 0.0000 0.0000 -0.0170 0.0135 110. (0.34143) BD*( 2) C 1 - C 2 ( 50.23%) 0.7087* C 1 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.9992 0.0327 0.0062 0.0000 -0.0176 0.0156 0.0000 0.0000 ( 49.77%) -0.7055* C 2 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.9995 0.0210 0.0034 0.0000 0.0247 0.0007 0.0000 0.0000 111. (0.01653) BD*( 1) C 1 - N 5 ( 63.06%) 0.7941* C 1 s( 27.63%)p 2.62( 72.26%)d 0.00( 0.12%) 0.0000 0.5245 0.0333 -0.0001 0.5505 -0.0719 0.0030 0.6435 -0.0158 -0.0081 0.0001 0.0000 0.0000 0.0266 0.0000 0.0000 -0.0094 -0.0198 ( 36.94%) -0.6078* N 5 s( 36.02%)p 1.78( 63.94%)d 0.00( 0.04%) 0.0000 0.6001 0.0014 0.0002 -0.3727 -0.0270 0.0008 -0.7066 0.0221 -0.0009 -0.0001 0.0000 0.0000 0.0155 0.0000 0.0000 -0.0050 -0.0130 112. (0.01339) BD*( 1) C 1 - H 7 ( 40.00%) 0.6325* C 1 s( 33.08%)p 2.02( 66.88%)d 0.00( 0.04%) -0.0003 0.5746 -0.0258 -0.0005 0.3300 0.0105 -0.0009 -0.7481 -0.0083 0.0019 0.0000 0.0000 0.0000 -0.0149 0.0000 0.0000 -0.0100 -0.0091 ( 60.00%) -0.7746* H 7 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0004 0.0010 -0.0084 0.0223 0.0000 113. (0.01185) BD*( 1) C 2 - C 3 ( 50.00%) 0.7071* C 2 s( 34.15%)p 1.93( 65.81%)d 0.00( 0.05%) -0.0001 -0.5843 -0.0087 -0.0003 0.1033 -0.0436 0.0021 -0.8034 0.0102 0.0033 0.0000 0.0000 0.0000 -0.0034 0.0000 0.0000 0.0163 0.0136 ( 50.00%) -0.7071* C 3 s( 34.15%)p 1.93( 65.81%)d 0.00( 0.05%) -0.0001 -0.5843 -0.0087 -0.0003 0.1033 -0.0436 0.0021 0.8034 -0.0102 -0.0033 0.0000 0.0000 0.0000 0.0034 0.0000 0.0000 0.0163 0.0136 114. (0.01202) BD*( 1) C 2 - H 8 ( 39.54%) 0.6288* C 2 s( 31.36%)p 2.19( 68.61%)d 0.00( 0.04%) -0.0003 0.5596 -0.0189 -0.0001 -0.6660 -0.0069 -0.0008 -0.4923 -0.0075 -0.0006 -0.0001 0.0000 0.0000 0.0168 0.0000 0.0000 0.0038 -0.0081 ( 60.46%) -0.7775* H 8 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0009 0.0007 0.0176 0.0133 0.0000 115. (0.01126) BD*( 1) C 3 - C 4 ( 50.38%) 0.7098* C 3 s( 34.45%)p 1.90( 65.50%)d 0.00( 0.06%) 0.0001 0.5867 0.0151 -0.0001 0.7369 -0.0046 -0.0017 0.3311 -0.0475 0.0005 0.0000 0.0000 0.0000 0.0088 0.0000 0.0000 0.0170 -0.0135 ( 49.62%) -0.7044* C 4 s( 39.37%)p 1.54( 60.59%)d 0.00( 0.04%) 0.0001 0.6273 0.0105 0.0007 -0.7637 0.0183 0.0009 -0.1446 -0.0364 0.0067 0.0000 0.0000 0.0000 0.0137 0.0000 0.0000 0.0117 -0.0108 116. (0.34143) BD*( 2) C 3 - C 4 ( 49.77%) 0.7055* C 3 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 -0.9995 -0.0210 -0.0034 0.0000 -0.0247 0.0007 0.0000 0.0000 ( 50.23%) -0.7087* C 4 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 -0.9992 -0.0327 -0.0062 0.0000 0.0176 0.0156 0.0000 0.0000 117. (0.01202) BD*( 1) C 3 - H 9 ( 39.54%) 0.6288* C 3 s( 31.36%)p 2.19( 68.61%)d 0.00( 0.04%) -0.0003 0.5596 -0.0189 -0.0001 -0.6660 -0.0069 -0.0008 0.4924 0.0075 0.0006 0.0000 0.0000 0.0000 -0.0168 0.0000 0.0000 0.0038 -0.0081 ( 60.46%) -0.7775* H 9 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0009 0.0007 0.0176 -0.0133 0.0000 118. (0.01653) BD*( 1) C 4 - N 5 ( 63.06%) 0.7941* C 4 s( 27.63%)p 2.62( 72.26%)d 0.00( 0.12%) 0.0000 0.5245 0.0333 -0.0001 0.5504 -0.0719 0.0030 -0.6435 0.0158 0.0081 0.0000 0.0000 0.0000 -0.0266 0.0000 0.0000 -0.0094 -0.0198 ( 36.94%) -0.6078* N 5 s( 36.02%)p 1.78( 63.94%)d 0.00( 0.04%) 0.0000 0.6001 0.0014 0.0002 -0.3727 -0.0270 0.0008 0.7066 -0.0221 0.0009 0.0000 0.0000 0.0000 -0.0155 0.0000 0.0000 -0.0050 -0.0130 119. (0.01339) BD*( 1) C 4 - H 10 ( 40.00%) 0.6325* C 4 s( 33.08%)p 2.02( 66.88%)d 0.00( 0.04%) 0.0003 -0.5746 0.0258 0.0005 -0.3300 -0.0105 0.0009 -0.7481 -0.0083 0.0019 -0.0001 0.0000 0.0000 -0.0149 0.0000 0.0000 0.0100 0.0091 ( 60.00%) -0.7746* H 10 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0004 -0.0010 0.0084 0.0223 0.0000 120. (0.01667) BD*( 1) N 5 - H 6 ( 29.58%) 0.5439* N 5 s( 27.83%)p 2.59( 72.13%)d 0.00( 0.04%) 0.0002 -0.5275 0.0015 0.0004 -0.8493 -0.0023 0.0018 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0172 0.0106 ( 70.42%) -0.8392* H 6 s( 99.93%)p 0.00( 0.07%) -0.9997 0.0016 -0.0031 0.0257 0.0000 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - C 2 90.0 162.6 90.0 166.8 4.3 90.0 338.7 3.8 2. BD ( 2) C 1 - C 2 90.0 162.6 0.0 0.0 90.0 0.0 0.0 90.0 3. BD ( 1) C 1 - N 5 90.0 54.9 90.0 52.1 2.8 90.0 239.8 4.9 5. BD ( 1) C 2 - C 3 90.0 90.0 90.0 94.5 4.5 90.0 265.5 4.5 7. BD ( 1) C 3 - C 4 90.0 17.4 90.0 21.3 3.8 90.0 193.2 4.3 8. BD ( 2) C 3 - C 4 90.0 17.4 0.0 0.0 90.0 0.0 0.0 90.0 10. BD ( 1) C 4 - N 5 90.0 305.1 90.0 307.9 2.8 90.0 120.2 4.9 18. LP ( 1) N 5 -- -- 0.0 0.0 -- -- -- -- 110. BD*( 2) C 1 - C 2 90.0 162.6 0.0 0.0 90.0 0.0 0.0 90.0 116. BD*( 2) C 3 - C 4 90.0 17.4 0.0 0.0 90.0 0.0 0.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 45. RY*( 1) C 3 0.97 2.12 0.041 1. BD ( 1) C 1 - C 2 / 46. RY*( 2) C 3 0.90 1.99 0.038 1. BD ( 1) C 1 - C 2 / 74. RY*( 4) N 5 0.75 1.83 0.033 1. BD ( 1) C 1 - C 2 /111. BD*( 1) C 1 - N 5 1.02 1.15 0.031 1. BD ( 1) C 1 - C 2 /112. BD*( 1) C 1 - H 7 1.99 1.13 0.042 1. BD ( 1) C 1 - C 2 /113. BD*( 1) C 2 - C 3 2.01 1.24 0.045 1. BD ( 1) C 1 - C 2 /114. BD*( 1) C 2 - H 8 1.37 1.16 0.036 1. BD ( 1) C 1 - C 2 /117. BD*( 1) C 3 - H 9 3.74 1.16 0.059 1. BD ( 1) C 1 - C 2 /120. BD*( 1) N 5 - H 6 3.67 1.10 0.057 2. BD ( 2) C 1 - C 2 / 47. RY*( 3) C 3 1.88 1.04 0.041 2. BD ( 2) C 1 - C 2 / 72. RY*( 2) N 5 1.30 1.08 0.035 2. BD ( 2) C 1 - C 2 /116. BD*( 2) C 3 - C 4 18.46 0.29 0.068 3. BD ( 1) C 1 - N 5 / 33. RY*( 2) C 2 1.06 2.10 0.042 3. BD ( 1) C 1 - N 5 / 58. RY*( 1) C 4 1.15 2.12 0.044 3. BD ( 1) C 1 - N 5 / 60. RY*( 3) C 4 1.41 2.19 0.050 3. BD ( 1) C 1 - N 5 / 84. RY*( 1) H 6 0.57 1.18 0.023 3. BD ( 1) C 1 - N 5 /109. BD*( 1) C 1 - C 2 1.22 1.39 0.037 3. BD ( 1) C 1 - N 5 /114. BD*( 1) C 2 - H 8 2.97 1.27 0.055 3. BD ( 1) C 1 - N 5 /118. BD*( 1) C 4 - N 5 1.63 1.26 0.040 3. BD ( 1) C 1 - N 5 /119. BD*( 1) C 4 - H 10 2.40 1.24 0.049 3. BD ( 1) C 1 - N 5 /120. BD*( 1) N 5 - H 6 0.79 1.21 0.028 4. BD ( 1) C 1 - H 7 / 32. RY*( 1) C 2 1.30 1.98 0.045 4. BD ( 1) C 1 - H 7 / 37. RY*( 6) C 2 0.55 4.63 0.045 4. BD ( 1) C 1 - H 7 / 71. RY*( 1) N 5 0.88 2.10 0.038 4. BD ( 1) C 1 - H 7 /109. BD*( 1) C 1 - C 2 1.39 1.14 0.036 4. BD ( 1) C 1 - H 7 /113. BD*( 1) C 2 - C 3 1.73 1.09 0.039 4. BD ( 1) C 1 - H 7 /118. BD*( 1) C 4 - N 5 3.33 1.01 0.052 5. BD ( 1) C 2 - C 3 / 21. RY*( 3) C 1 0.98 2.04 0.040 5. BD ( 1) C 2 - C 3 / 60. RY*( 3) C 4 0.98 2.04 0.040 5. BD ( 1) C 2 - C 3 /109. BD*( 1) C 1 - C 2 2.26 1.24 0.047 5. BD ( 1) C 2 - C 3 /111. BD*( 1) C 1 - N 5 1.23 1.11 0.033 5. BD ( 1) C 2 - C 3 /112. BD*( 1) C 1 - H 7 4.85 1.08 0.065 5. BD ( 1) C 2 - C 3 /114. BD*( 1) C 2 - H 8 1.17 1.11 0.032 5. BD ( 1) C 2 - C 3 /115. BD*( 1) C 3 - C 4 2.26 1.24 0.047 5. BD ( 1) C 2 - C 3 /117. BD*( 1) C 3 - H 9 1.17 1.11 0.032 5. BD ( 1) C 2 - C 3 /118. BD*( 1) C 4 - N 5 1.23 1.11 0.033 5. BD ( 1) C 2 - C 3 /119. BD*( 1) C 4 - H 10 4.85 1.08 0.065 6. BD ( 1) C 2 - H 8 / 19. RY*( 1) C 1 1.28 1.84 0.043 6. BD ( 1) C 2 - H 8 / 45. RY*( 1) C 3 1.23 1.95 0.044 6. BD ( 1) C 2 - H 8 /109. BD*( 1) C 1 - C 2 0.97 1.11 0.029 6. BD ( 1) C 2 - H 8 /111. BD*( 1) C 1 - N 5 2.35 0.98 0.043 6. BD ( 1) C 2 - H 8 /113. BD*( 1) C 2 - C 3 0.69 1.07 0.024 6. BD ( 1) C 2 - H 8 /115. BD*( 1) C 3 - C 4 1.86 1.11 0.041 7. BD ( 1) C 3 - C 4 / 32. RY*( 1) C 2 0.97 2.12 0.041 7. BD ( 1) C 3 - C 4 / 33. RY*( 2) C 2 0.90 1.99 0.038 7. BD ( 1) C 3 - C 4 / 74. RY*( 4) N 5 0.75 1.83 0.033 7. BD ( 1) C 3 - C 4 /113. BD*( 1) C 2 - C 3 2.01 1.24 0.045 7. BD ( 1) C 3 - C 4 /114. BD*( 1) C 2 - H 8 3.74 1.16 0.059 7. BD ( 1) C 3 - C 4 /117. BD*( 1) C 3 - H 9 1.37 1.16 0.036 7. BD ( 1) C 3 - C 4 /118. BD*( 1) C 4 - N 5 1.02 1.15 0.031 7. BD ( 1) C 3 - C 4 /119. BD*( 1) C 4 - H 10 1.99 1.13 0.042 7. BD ( 1) C 3 - C 4 /120. BD*( 1) N 5 - H 6 3.67 1.10 0.057 8. BD ( 2) C 3 - C 4 / 34. RY*( 3) C 2 1.88 1.04 0.041 8. BD ( 2) C 3 - C 4 / 72. RY*( 2) N 5 1.30 1.08 0.035 8. BD ( 2) C 3 - C 4 /110. BD*( 2) C 1 - C 2 18.46 0.29 0.068 9. BD ( 1) C 3 - H 9 / 32. RY*( 1) C 2 1.23 1.95 0.044 9. BD ( 1) C 3 - H 9 / 58. RY*( 1) C 4 1.28 1.84 0.043 9. BD ( 1) C 3 - H 9 /109. BD*( 1) C 1 - C 2 1.86 1.11 0.041 9. BD ( 1) C 3 - H 9 /113. BD*( 1) C 2 - C 3 0.69 1.07 0.024 9. BD ( 1) C 3 - H 9 /115. BD*( 1) C 3 - C 4 0.97 1.11 0.029 9. BD ( 1) C 3 - H 9 /118. BD*( 1) C 4 - N 5 2.35 0.98 0.043 10. BD ( 1) C 4 - N 5 / 19. RY*( 1) C 1 1.15 2.12 0.044 10. BD ( 1) C 4 - N 5 / 21. RY*( 3) C 1 1.41 2.19 0.050 10. BD ( 1) C 4 - N 5 / 46. RY*( 2) C 3 1.06 2.10 0.042 10. BD ( 1) C 4 - N 5 / 84. RY*( 1) H 6 0.57 1.18 0.023 10. BD ( 1) C 4 - N 5 /111. BD*( 1) C 1 - N 5 1.63 1.26 0.040 10. BD ( 1) C 4 - N 5 /112. BD*( 1) C 1 - H 7 2.40 1.24 0.049 10. BD ( 1) C 4 - N 5 /115. BD*( 1) C 3 - C 4 1.22 1.39 0.037 10. BD ( 1) C 4 - N 5 /117. BD*( 1) C 3 - H 9 2.97 1.27 0.055 10. BD ( 1) C 4 - N 5 /120. BD*( 1) N 5 - H 6 0.79 1.21 0.028 11. BD ( 1) C 4 - H 10 / 45. RY*( 1) C 3 1.30 1.98 0.045 11. BD ( 1) C 4 - H 10 / 50. RY*( 6) C 3 0.55 4.63 0.045 11. BD ( 1) C 4 - H 10 / 71. RY*( 1) N 5 0.88 2.10 0.038 11. BD ( 1) C 4 - H 10 /111. BD*( 1) C 1 - N 5 3.32 1.01 0.052 11. BD ( 1) C 4 - H 10 /113. BD*( 1) C 2 - C 3 1.73 1.09 0.039 11. BD ( 1) C 4 - H 10 /115. BD*( 1) C 3 - C 4 1.39 1.14 0.036 12. BD ( 1) N 5 - H 6 / 19. RY*( 1) C 1 1.00 2.01 0.040 12. BD ( 1) N 5 - H 6 / 58. RY*( 1) C 4 1.00 2.01 0.040 12. BD ( 1) N 5 - H 6 /109. BD*( 1) C 1 - C 2 1.41 1.28 0.038 12. BD ( 1) N 5 - H 6 /115. BD*( 1) C 3 - C 4 1.41 1.28 0.038 13. CR ( 1) C 1 / 33. RY*( 2) C 2 1.39 11.36 0.112 13. CR ( 1) C 1 / 74. RY*( 4) N 5 0.51 11.20 0.067 13. CR ( 1) C 1 / 91. RY*( 3) H 7 0.69 12.13 0.082 13. CR ( 1) C 1 /109. BD*( 1) C 1 - C 2 0.66 10.66 0.075 13. CR ( 1) C 1 /114. BD*( 1) C 2 - H 8 0.69 10.53 0.076 13. CR ( 1) C 1 /118. BD*( 1) C 4 - N 5 0.96 10.52 0.090 13. CR ( 1) C 1 /120. BD*( 1) N 5 - H 6 0.57 10.48 0.069 14. CR ( 1) C 2 / 19. RY*( 1) C 1 0.59 11.34 0.073 14. CR ( 1) C 2 / 21. RY*( 3) C 1 0.80 11.41 0.085 14. CR ( 1) C 2 / 46. RY*( 2) C 3 1.09 11.32 0.099 14. CR ( 1) C 2 / 96. RY*( 3) H 8 0.78 12.09 0.087 14. CR ( 1) C 2 /112. BD*( 1) C 1 - H 7 0.97 10.46 0.090 14. CR ( 1) C 2 /117. BD*( 1) C 3 - H 9 0.67 10.49 0.075 15. CR ( 1) C 3 / 33. RY*( 2) C 2 1.09 11.32 0.099 15. CR ( 1) C 3 / 58. RY*( 1) C 4 0.59 11.34 0.073 15. CR ( 1) C 3 / 60. RY*( 3) C 4 0.80 11.41 0.085 15. CR ( 1) C 3 /101. RY*( 3) H 9 0.78 12.09 0.087 15. CR ( 1) C 3 /114. BD*( 1) C 2 - H 8 0.67 10.49 0.075 15. CR ( 1) C 3 /119. BD*( 1) C 4 - H 10 0.97 10.46 0.090 16. CR ( 1) C 4 / 46. RY*( 2) C 3 1.39 11.36 0.112 16. CR ( 1) C 4 / 74. RY*( 4) N 5 0.51 11.20 0.067 16. CR ( 1) C 4 /106. RY*( 3) H 10 0.69 12.13 0.082 16. CR ( 1) C 4 /111. BD*( 1) C 1 - N 5 0.96 10.52 0.090 16. CR ( 1) C 4 /115. BD*( 1) C 3 - C 4 0.66 10.66 0.075 16. CR ( 1) C 4 /117. BD*( 1) C 3 - H 9 0.69 10.53 0.076 16. CR ( 1) C 4 /120. BD*( 1) N 5 - H 6 0.57 10.48 0.069 17. CR ( 1) N 5 / 21. RY*( 3) C 1 1.87 15.59 0.152 17. CR ( 1) N 5 / 60. RY*( 3) C 4 1.87 15.59 0.152 17. CR ( 1) N 5 / 86. RY*( 3) H 6 0.80 16.39 0.102 18. LP ( 1) N 5 / 20. RY*( 2) C 1 3.78 0.89 0.058 18. LP ( 1) N 5 / 59. RY*( 2) C 4 3.78 0.89 0.058 18. LP ( 1) N 5 / 72. RY*( 2) N 5 0.87 1.08 0.031 18. LP ( 1) N 5 / 85. RY*( 2) H 6 1.11 1.81 0.045 18. LP ( 1) N 5 /110. BD*( 2) C 1 - C 2 35.34 0.29 0.093 18. LP ( 1) N 5 /116. BD*( 2) C 3 - C 4 35.34 0.29 0.093 110. BD*( 2) C 1 - C 2 / 20. RY*( 2) C 1 1.49 0.60 0.064 110. BD*( 2) C 1 - C 2 / 22. RY*( 4) C 1 0.84 1.53 0.078 110. BD*( 2) C 1 - C 2 / 34. RY*( 3) C 2 1.06 0.75 0.061 110. BD*( 2) C 1 - C 2 / 35. RY*( 4) C 2 0.81 1.45 0.074 110. BD*( 2) C 1 - C 2 / 47. RY*( 3) C 3 0.56 0.75 0.045 116. BD*( 2) C 3 - C 4 / 34. RY*( 3) C 2 0.56 0.75 0.045 116. BD*( 2) C 3 - C 4 / 47. RY*( 3) C 3 1.06 0.75 0.061 116. BD*( 2) C 3 - C 4 / 48. RY*( 4) C 3 0.81 1.45 0.074 116. BD*( 2) C 3 - C 4 / 59. RY*( 2) C 4 1.49 0.60 0.064 116. BD*( 2) C 3 - C 4 / 61. RY*( 4) C 4 0.84 1.53 0.078 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H5N) 1. BD ( 1) C 1 - C 2 1.97919 -0.67999 117(v),120(v),113(g),112(g) 114(g),111(g),45(v),46(v) 74(v) 2. BD ( 2) C 1 - C 2 1.85363 -0.24400 116(v),47(v),72(v) 3. BD ( 1) C 1 - N 5 1.98755 -0.78951 114(v),119(v),118(g),60(v) 109(g),58(v),33(v),120(g) 84(v) 4. BD ( 1) C 1 - H 7 1.98449 -0.53560 118(v),113(v),109(g),32(v) 71(v),37(v) 5. BD ( 1) C 2 - C 3 1.97327 -0.63636 112(v),119(v),109(g),115(g) 111(v),118(v),114(g),117(g) 21(v),60(v) 6. BD ( 1) C 2 - H 8 1.98306 -0.50970 111(v),115(v),19(v),45(v) 109(g),113(g) 7. BD ( 1) C 3 - C 4 1.97919 -0.67999 114(v),120(v),113(g),119(g) 117(g),118(g),32(v),33(v) 74(v) 8. BD ( 2) C 3 - C 4 1.85363 -0.24400 110(v),34(v),72(v) 9. BD ( 1) C 3 - H 9 1.98306 -0.50970 118(v),109(v),58(v),32(v) 115(g),113(g) 10. BD ( 1) C 4 - N 5 1.98755 -0.78951 117(v),112(v),111(g),21(v) 115(g),19(v),46(v),120(g) 84(v) 11. BD ( 1) C 4 - H 10 1.98449 -0.53560 111(v),113(v),115(g),45(v) 71(v),50(v) 12. BD ( 1) N 5 - H 6 1.99037 -0.67998 109(v),115(v),19(v),58(v) 13. CR ( 1) C 1 1.99919 -10.05290 33(v),118(v),114(v),91(v) 109(g),120(v),74(v) 14. CR ( 1) C 2 1.99915 -10.01025 46(v),112(v),21(v),96(v) 117(v),19(v) 15. CR ( 1) C 3 1.99915 -10.01025 33(v),119(v),60(v),101(v) 114(v),58(v) 16. CR ( 1) C 4 1.99919 -10.05290 46(v),111(v),117(v),106(v) 115(g),120(v),74(v) 17. CR ( 1) N 5 1.99934 -14.18390 21(v),60(v),86(v) 18. LP ( 1) N 5 1.59391 -0.25233 110(v),116(v),20(v),59(v) 85(v),72(g) 19. RY*( 1) C 1 0.00509 1.33175 20. RY*( 2) C 1 0.00308 0.64108 21. RY*( 3) C 1 0.00148 1.40388 22. RY*( 4) C 1 0.00109 1.57305 23. RY*( 5) C 1 0.00053 0.82162 24. RY*( 6) C 1 0.00016 2.98469 25. RY*( 7) C 1 0.00010 4.43655 26. RY*( 8) C 1 0.00006 2.49596 27. RY*( 9) C 1 0.00003 2.20515 28. RY*( 10) C 1 0.00000 2.66263 29. RY*( 11) C 1 0.00000 1.53930 30. RY*( 12) C 1 0.00000 20.79309 31. RY*( 13) C 1 0.00001 2.27556 32. RY*( 1) C 2 0.00445 1.44075 33. RY*( 2) C 2 0.00124 1.31131 34. RY*( 3) C 2 0.00115 0.79708 35. RY*( 4) C 2 0.00054 1.49532 36. RY*( 5) C 2 0.00021 1.23959 37. RY*( 6) C 2 0.00009 4.09593 38. RY*( 7) C 2 0.00008 3.11303 39. RY*( 8) C 2 0.00004 2.26359 40. RY*( 9) C 2 0.00002 2.56020 41. RY*( 10) C 2 0.00000 1.57487 42. RY*( 11) C 2 0.00000 2.69709 43. RY*( 12) C 2 0.00000 19.00595 44. RY*( 13) C 2 0.00000 4.53477 45. RY*( 1) C 3 0.00445 1.44075 46. RY*( 2) C 3 0.00124 1.31131 47. RY*( 3) C 3 0.00115 0.79708 48. RY*( 4) C 3 0.00054 1.49532 49. RY*( 5) C 3 0.00021 1.23958 50. RY*( 6) C 3 0.00009 4.09593 51. RY*( 7) C 3 0.00008 3.11304 52. RY*( 8) C 3 0.00004 2.26359 53. RY*( 9) C 3 0.00002 2.56020 54. RY*( 10) C 3 0.00000 1.57487 55. RY*( 11) C 3 0.00000 2.69709 56. RY*( 12) C 3 0.00000 19.00600 57. RY*( 13) C 3 0.00000 4.53473 58. RY*( 1) C 4 0.00509 1.33175 59. RY*( 2) C 4 0.00308 0.64108 60. RY*( 3) C 4 0.00148 1.40388 61. RY*( 4) C 4 0.00109 1.57305 62. RY*( 5) C 4 0.00053 0.82163 63. RY*( 6) C 4 0.00016 2.98469 64. RY*( 7) C 4 0.00010 4.43654 65. RY*( 8) C 4 0.00006 2.49597 66. RY*( 9) C 4 0.00003 2.20515 67. RY*( 10) C 4 0.00000 2.66263 68. RY*( 11) C 4 0.00000 1.53930 69. RY*( 12) C 4 0.00000 20.79310 70. RY*( 13) C 4 0.00001 2.27556 71. RY*( 1) N 5 0.00234 1.56634 72. RY*( 2) N 5 0.00182 0.83234 73. RY*( 3) N 5 0.00077 2.18788 74. RY*( 4) N 5 0.00067 1.14845 75. RY*( 5) N 5 0.00027 1.73436 76. RY*( 6) N 5 0.00013 2.81879 77. RY*( 7) N 5 0.00003 4.25777 78. RY*( 8) N 5 0.00002 2.55852 79. RY*( 9) N 5 0.00002 3.14522 80. RY*( 10) N 5 0.00000 2.05696 81. RY*( 11) N 5 0.00000 4.21152 82. RY*( 12) N 5 0.00000 3.70414 83. RY*( 13) N 5 0.00000 34.53549 84. RY*( 1) H 6 0.00140 0.39416 85. RY*( 2) H 6 0.00065 1.55308 86. RY*( 3) H 6 0.00041 2.20858 87. RY*( 4) H 6 0.00017 1.90422 88. RY*( 5) H 6 0.00004 2.54597 89. RY*( 1) H 7 0.00078 0.38028 90. RY*( 2) H 7 0.00029 1.59219 91. RY*( 3) H 7 0.00018 2.07466 92. RY*( 4) H 7 0.00010 1.89961 93. RY*( 5) H 7 0.00003 2.67550 94. RY*( 1) H 8 0.00072 0.48499 95. RY*( 2) H 8 0.00022 1.60965 96. RY*( 3) H 8 0.00015 2.07838 97. RY*( 4) H 8 0.00012 1.91696 98. RY*( 5) H 8 0.00003 2.63583 99. RY*( 1) H 9 0.00072 0.48499 100. RY*( 2) H 9 0.00022 1.60965 101. RY*( 3) H 9 0.00015 2.07838 102. RY*( 4) H 9 0.00012 1.91696 103. RY*( 5) H 9 0.00003 2.63583 104. RY*( 1) H 10 0.00078 0.38027 105. RY*( 2) H 10 0.00029 1.59219 106. RY*( 3) H 10 0.00018 2.07466 107. RY*( 4) H 10 0.00010 1.89961 108. RY*( 5) H 10 0.00003 2.67550 109. BD*( 1) C 1 - C 2 0.01126 0.60409 110. BD*( 2) C 1 - C 2 0.34143 0.04230 116(v),20(g),34(g),22(g) 35(g),47(v) 111. BD*( 1) C 1 - N 5 0.01653 0.46963 112. BD*( 1) C 1 - H 7 0.01339 0.44725 113. BD*( 1) C 2 - C 3 0.01185 0.55574 114. BD*( 1) C 2 - H 8 0.01202 0.47587 115. BD*( 1) C 3 - C 4 0.01126 0.60409 116. BD*( 2) C 3 - C 4 0.34143 0.04230 110(v),59(g),47(g),61(g) 48(g),34(v) 117. BD*( 1) C 3 - H 9 0.01202 0.47587 118. BD*( 1) C 4 - N 5 0.01653 0.46963 119. BD*( 1) C 4 - H 10 0.01339 0.44725 120. BD*( 1) N 5 - H 6 0.01667 0.42254 ------------------------------- Total Lewis 35.12941 ( 97.5817%) Valence non-Lewis 0.81777 ( 2.2716%) Rydberg non-Lewis 0.05283 ( 0.1467%) ------------------------------- Total unit 1 36.00000 (100.0000%) Charge unit 1 0.00000 1\1\GINC-CX1-27-4-4\SP\RB3LYP\6-311G(d,p)\C4H5N1\SCAN-USER-1\28-Jan-20 14\0\\# b3lyp/6-311g(d,p) pop=(nbo,full) geom=connectivity int=ultrafi ne scf=conver=9\\Title Card Required\\0,1\C,0,0.331105,-1.124165,-0.00 0055\C,0,-0.981871,-0.711896,-0.000071\C,0,-0.981869,0.711898,0.000006 \C,0,0.331108,1.124165,0.000073\N,0,1.120926,-0.000002,0.000037\H,0,2. 126556,-0.000003,0.000122\H,0,0.763482,-2.111442,-0.000103\H,0,-1.8454 25,-1.358505,-0.000141\H,0,-1.845421,1.35851,0.000007\H,0,0.763489,2.1 1144,0.000141\\Version=ES64L-G09RevD.01\State=1-A\HF=-210.2260815\RMSD =4.970e-10\Dipole=0.7637822,-0.0000013,0.0000491\Quadrupole=3.2793399, 0.9228216,-4.2021614,-0.0000005,0.0004051,0.0002949\PG=C01 [X(C4H5N1)] \\@ ... THE UNIVERSE IS NOT ONLY QUEERER THAN WE SUPPOSE, BUT QUEERER THAN WE CAN SUPPOSE ... -- J. B. S. HALDANE Job cpu time: 0 days 0 hours 1 minutes 9.4 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 28 16:51:28 2014.