Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6588. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 18-Mar-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\ssh214\Desktop\ts2\diene sat.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,24=100,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.09288 0.41796 0. C -0.72594 -0.60325 -0.25448 H -0.40051 -1.52985 -0.70653 H -1.78333 -0.58349 -0.03507 C 1.53185 0.41794 -0.30445 C 2.35073 -0.60321 -0.05003 H 3.40814 -0.58333 -0.26946 H 2.02543 -1.5298 0.40214 H -0.27317 1.3448 0.45076 H 1.89773 1.34481 -0.75533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3334 estimate D2E/DX2 ! ! R2 R(1,5) 1.4708 estimate D2E/DX2 ! ! R3 R(1,9) 1.0937 estimate D2E/DX2 ! ! R4 R(2,3) 1.0811 estimate D2E/DX2 ! ! R5 R(2,4) 1.0801 estimate D2E/DX2 ! ! R6 R(5,6) 1.3334 estimate D2E/DX2 ! ! R7 R(5,10) 1.0937 estimate D2E/DX2 ! ! R8 R(6,7) 1.0801 estimate D2E/DX2 ! ! R9 R(6,8) 1.0811 estimate D2E/DX2 ! ! A1 A(2,1,5) 124.1425 estimate D2E/DX2 ! ! A2 A(2,1,9) 121.4753 estimate D2E/DX2 ! ! A3 A(5,1,9) 114.3776 estimate D2E/DX2 ! ! A4 A(1,2,3) 123.4586 estimate D2E/DX2 ! ! A5 A(1,2,4) 123.2556 estimate D2E/DX2 ! ! A6 A(3,2,4) 113.2845 estimate D2E/DX2 ! ! A7 A(1,5,6) 124.1476 estimate D2E/DX2 ! ! A8 A(1,5,10) 114.3685 estimate D2E/DX2 ! ! A9 A(6,5,10) 121.4793 estimate D2E/DX2 ! ! A10 A(5,6,7) 123.2532 estimate D2E/DX2 ! ! A11 A(5,6,8) 123.4598 estimate D2E/DX2 ! ! A12 A(7,6,8) 113.2856 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 0.2817 estimate D2E/DX2 ! ! D2 D(5,1,2,4) -179.2776 estimate D2E/DX2 ! ! D3 D(9,1,2,3) 179.454 estimate D2E/DX2 ! ! D4 D(9,1,2,4) -0.1053 estimate D2E/DX2 ! ! D5 D(2,1,5,6) -44.563 estimate D2E/DX2 ! ! D6 D(2,1,5,10) 136.2031 estimate D2E/DX2 ! ! D7 D(9,1,5,6) 136.212 estimate D2E/DX2 ! ! D8 D(9,1,5,10) -43.022 estimate D2E/DX2 ! ! D9 D(1,5,6,7) -179.2754 estimate D2E/DX2 ! ! D10 D(1,5,6,8) 0.2715 estimate D2E/DX2 ! ! D11 D(10,5,6,7) -0.0936 estimate D2E/DX2 ! ! D12 D(10,5,6,8) 179.4532 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 43 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.092879 0.417957 0.000000 2 6 0 -0.725939 -0.603246 -0.254479 3 1 0 -0.400509 -1.529852 -0.706526 4 1 0 -1.783331 -0.583486 -0.035070 5 6 0 1.531850 0.417944 -0.304447 6 6 0 2.350733 -0.603213 -0.050031 7 1 0 3.408138 -0.583327 -0.269464 8 1 0 2.025428 -1.529796 0.402139 9 1 0 -0.273167 1.344804 0.450756 10 1 0 1.897730 1.344807 -0.755326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333446 0.000000 3 H 2.129923 1.081134 0.000000 4 H 2.127036 1.080097 1.805175 0.000000 5 C 1.470825 2.478495 2.773011 3.473593 0.000000 6 C 2.478547 3.083457 2.976404 4.134138 1.333439 7 H 3.473632 4.134152 3.948762 5.196758 2.127022 8 H 2.773122 2.976519 2.667266 3.948835 2.129924 9 H 1.093717 2.120674 3.101478 2.496983 2.165061 10 H 2.164961 3.305964 3.680754 4.217498 1.093725 6 7 8 9 10 6 C 0.000000 7 H 1.080116 0.000000 8 H 1.081128 1.805198 0.000000 9 H 3.306117 4.217631 3.680928 0.000000 10 H 2.120716 2.497017 3.101512 2.483431 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] 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 0.719502 0.543297 -0.152241 2 6 0 1.538320 -0.477906 0.102238 3 1 0 1.212890 -1.404512 0.554285 4 1 0 2.595712 -0.458146 -0.117171 5 6 0 -0.719469 0.543284 0.152206 6 6 0 -1.538352 -0.477873 -0.102210 7 1 0 -2.595757 -0.457987 0.117223 8 1 0 -1.213047 -1.404456 -0.554380 9 1 0 1.085548 1.470144 -0.602997 10 1 0 -1.085349 1.470147 0.603085 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5123702 5.5949410 4.6172788 Standard basis: 6-31G(d,p) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.359661559854 1.026682390637 -0.287693985169 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 1.359661559854 1.026682390637 -0.287693985169 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 1.359661559854 1.026682390637 -0.287693985169 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.359661559854 1.026682390637 -0.287693985169 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 2.907003301022 -0.903111630709 0.193201631401 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 2.907003301022 -0.903111630709 0.193201631401 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 2.907003301022 -0.903111630709 0.193201631401 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 2.907003301022 -0.903111630709 0.193201631401 0.8000000000D+00 0.1000000000D+01 Atom H3 Shell 9 S 3 bf 31 - 31 2.292029697007 -2.654143193756 1.047446660594 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 10 S 1 bf 32 - 32 2.292029697007 -2.654143193756 1.047446660594 0.1612777588D+00 0.1000000000D+01 Atom H3 Shell 11 P 1 bf 33 - 35 2.292029697007 -2.654143193756 1.047446660594 0.1100000000D+01 0.1000000000D+01 Atom H4 Shell 12 S 3 bf 36 - 36 4.905184596736 -0.865770674948 -0.221421289689 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 13 S 1 bf 37 - 37 4.905184596736 -0.865770674948 -0.221421289689 0.1612777588D+00 0.1000000000D+01 Atom H4 Shell 14 P 1 bf 38 - 40 4.905184596736 -0.865770674948 -0.221421289689 0.1100000000D+01 0.1000000000D+01 Atom C5 Shell 15 S 6 bf 41 - 41 -1.359599543311 1.026657868596 0.287627466809 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 16 SP 3 bf 42 - 45 -1.359599543311 1.026657868596 0.287627466809 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 17 SP 1 bf 46 - 49 -1.359599543311 1.026657868596 0.287627466809 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 18 D 1 bf 50 - 55 -1.359599543311 1.026657868596 0.287627466809 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 19 S 6 bf 56 - 56 -2.907064179694 -0.903049174817 -0.193149097015 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 20 SP 3 bf 57 - 60 -2.907064179694 -0.903049174817 -0.193149097015 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 21 SP 1 bf 61 - 64 -2.907064179694 -0.903049174817 -0.193149097015 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 22 D 1 bf 65 - 70 -2.907064179694 -0.903049174817 -0.193149097015 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 23 S 3 bf 71 - 71 -4.905270040624 -0.865470048313 0.221519177503 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 24 S 1 bf 72 - 72 -4.905270040624 -0.865470048313 0.221519177503 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 25 P 1 bf 73 - 75 -4.905270040624 -0.865470048313 0.221519177503 0.1100000000D+01 0.1000000000D+01 Atom H8 Shell 26 S 3 bf 76 - 76 -2.292326848625 -2.654037294242 -1.047626562522 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 27 S 1 bf 77 - 77 -2.292326848625 -2.654037294242 -1.047626562522 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 28 P 1 bf 78 - 80 -2.292326848625 -2.654037294242 -1.047626562522 0.1100000000D+01 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 81 - 81 2.051388280490 2.778169376429 -1.139499377924 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 82 - 82 2.051388280490 2.778169376429 -1.139499377924 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 31 P 1 bf 83 - 85 2.051388280490 2.778169376429 -1.139499377924 0.1100000000D+01 0.1000000000D+01 Atom H10 Shell 32 S 3 bf 86 - 86 -2.051012512213 2.778175112590 1.139665295879 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 33 S 1 bf 87 - 87 -2.051012512213 2.778175112590 1.139665295879 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 34 P 1 bf 88 - 90 -2.051012512213 2.778175112590 1.139665295879 0.1100000000D+01 0.1000000000D+01 There are 90 symmetry adapted cartesian basis functions of A symmetry. There are 90 symmetry adapted basis functions of A symmetry. 90 basis functions, 154 primitive gaussians, 90 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.9084908271 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= 90 RedAO= T EigKep= 3.75D-03 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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=9343844. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -155.994042380 A.U. after 11 cycles NFock= 11 Conv=0.90D-08 -V/T= 2.0100 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.19227 -10.19196 -10.18039 -10.18038 -0.80069 Alpha occ. eigenvalues -- -0.72329 -0.61619 -0.53072 -0.48101 -0.43549 Alpha occ. eigenvalues -- -0.42429 -0.37294 -0.33889 -0.29666 -0.23643 Alpha virt. eigenvalues -- -0.01384 0.06061 0.11752 0.13468 0.15042 Alpha virt. eigenvalues -- 0.16725 0.18730 0.21593 0.32271 0.33577 Alpha virt. eigenvalues -- 0.39665 0.48130 0.53497 0.53930 0.56489 Alpha virt. eigenvalues -- 0.58400 0.64588 0.65712 0.66330 0.68703 Alpha virt. eigenvalues -- 0.69345 0.82286 0.82553 0.85054 0.86986 Alpha virt. eigenvalues -- 0.89157 0.93392 0.93552 0.96861 1.09369 Alpha virt. eigenvalues -- 1.13199 1.15198 1.22884 1.41098 1.41168 Alpha virt. eigenvalues -- 1.46222 1.46901 1.60109 1.75819 1.85309 Alpha virt. eigenvalues -- 1.91825 1.92866 1.93096 1.95057 2.04204 Alpha virt. eigenvalues -- 2.05093 2.12397 2.14540 2.16764 2.23072 Alpha virt. eigenvalues -- 2.37381 2.40067 2.41938 2.45091 2.47826 Alpha virt. eigenvalues -- 2.52863 2.54849 2.64983 2.65149 2.67007 Alpha virt. eigenvalues -- 2.71251 2.80520 2.84644 3.00685 3.13727 Alpha virt. eigenvalues -- 3.24532 3.26462 3.38395 3.43604 3.61798 Alpha virt. eigenvalues -- 3.80348 4.16664 4.23787 4.40382 4.61190 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.19227 -10.19196 -10.18039 -10.18038 -0.80069 1 1 C 1S 0.70020 0.70284 0.01106 -0.03568 -0.13525 2 2S 0.03469 0.03499 0.00053 -0.00226 0.26162 3 2PX 0.00008 -0.00027 0.00010 -0.00028 -0.02762 4 2PY 0.00001 0.00001 -0.00007 0.00033 -0.04450 5 2PZ -0.00001 0.00007 0.00003 -0.00008 0.02186 6 3S -0.00833 -0.01274 -0.00132 0.00463 0.17643 7 3PX -0.00095 0.00235 -0.00079 0.00138 -0.00774 8 3PY 0.00115 0.00105 0.00064 -0.00163 -0.00232 9 3PZ -0.00060 -0.00073 -0.00005 0.00040 0.00193 10 4XX -0.00680 -0.00613 0.00007 0.00005 0.00455 11 4YY -0.00651 -0.00626 -0.00002 -0.00001 -0.00426 12 4ZZ -0.00676 -0.00663 -0.00012 0.00018 -0.01285 13 4XY -0.00005 -0.00018 0.00001 0.00007 -0.00412 14 4XZ 0.00007 -0.00010 -0.00003 0.00002 -0.00232 15 4YZ -0.00018 -0.00013 0.00000 0.00010 -0.00349 16 2 C 1S 0.02548 0.02662 -0.27616 0.95283 -0.09264 17 2S 0.00074 0.00110 -0.01368 0.04725 0.17796 18 2PX 0.00021 0.00009 0.00004 0.00003 -0.05499 19 2PY -0.00020 -0.00019 0.00001 -0.00002 0.05400 20 2PZ -0.00002 0.00009 0.00000 -0.00001 -0.01165 21 3S 0.00377 0.00279 0.00378 -0.01280 0.12062 22 3PX -0.00176 -0.00079 -0.00039 0.00068 -0.00396 23 3PY 0.00123 0.00039 0.00052 -0.00086 0.00376 24 3PZ 0.00007 -0.00013 -0.00016 0.00022 -0.00194 25 4XX -0.00044 -0.00045 0.00252 -0.00881 -0.00105 26 4YY -0.00043 -0.00055 0.00256 -0.00881 -0.00089 27 4ZZ -0.00042 -0.00030 0.00267 -0.00929 -0.00898 28 4XY -0.00001 0.00008 0.00004 -0.00020 -0.00673 29 4XZ 0.00000 0.00002 0.00003 -0.00005 0.00090 30 4YZ 0.00001 0.00012 0.00007 -0.00023 -0.00284 31 3 H 1S -0.00015 0.00001 0.00008 -0.00040 0.04732 32 2S -0.00013 -0.00034 -0.00032 0.00200 0.01121 33 3PX 0.00005 -0.00001 0.00006 -0.00014 0.00059 34 3PY 0.00002 0.00007 0.00006 -0.00015 0.00508 35 3PZ -0.00003 -0.00002 -0.00004 0.00009 -0.00228 36 4 H 1S 0.00001 -0.00003 0.00014 -0.00041 0.04150 37 2S 0.00053 -0.00010 -0.00045 0.00200 0.00722 38 3PX -0.00008 -0.00004 -0.00008 0.00020 -0.00491 39 3PY -0.00001 0.00002 -0.00003 0.00008 0.00055 40 3PZ 0.00000 0.00001 0.00003 -0.00008 0.00078 41 5 C 1S 0.70271 -0.70032 -0.03607 -0.00974 -0.13525 42 2S 0.03481 -0.03486 -0.00220 -0.00076 0.26162 43 2PX -0.00008 -0.00027 0.00028 0.00007 0.02762 44 2PY 0.00001 -0.00001 0.00031 0.00012 -0.04450 45 2PZ 0.00001 0.00007 0.00008 0.00002 -0.02185 46 3S -0.00837 0.01271 0.00462 0.00136 0.17643 47 3PX 0.00094 0.00235 -0.00159 -0.00007 0.00774 48 3PY 0.00115 -0.00104 -0.00172 -0.00033 -0.00232 49 3PZ 0.00061 -0.00073 -0.00037 -0.00018 -0.00192 50 4XX -0.00682 0.00610 0.00000 0.00008 0.00455 51 4YY -0.00653 0.00624 0.00000 -0.00002 -0.00426 52 4ZZ -0.00679 0.00661 0.00021 0.00000 -0.01285 53 4XY 0.00005 -0.00018 -0.00005 -0.00005 0.00413 54 4XZ 0.00007 0.00010 0.00003 -0.00002 -0.00232 55 4YZ 0.00018 -0.00013 -0.00009 -0.00006 0.00349 56 6 C 1S 0.02558 -0.02654 0.95281 0.27620 -0.09264 57 2S 0.00074 -0.00110 0.04724 0.01371 0.17796 58 2PX -0.00021 0.00009 0.00000 -0.00004 0.05499 59 2PY -0.00020 0.00019 -0.00002 0.00000 0.05400 60 2PZ 0.00002 0.00009 0.00001 0.00001 0.01164 61 3S 0.00378 -0.00278 -0.01283 -0.00365 0.12062 62 3PX 0.00177 -0.00078 -0.00079 -0.00003 0.00396 63 3PY 0.00123 -0.00039 -0.00100 -0.00002 0.00376 64 3PZ -0.00007 -0.00013 -0.00028 0.00002 0.00194 65 4XX -0.00044 0.00045 -0.00879 -0.00258 -0.00105 66 4YY -0.00043 0.00055 -0.00881 -0.00255 -0.00089 67 4ZZ -0.00042 0.00030 -0.00928 -0.00271 -0.00898 68 4XY 0.00001 0.00008 0.00019 0.00008 0.00673 69 4XZ 0.00000 -0.00002 -0.00006 0.00000 0.00090 70 4YZ -0.00001 0.00012 0.00023 0.00007 0.00284 71 7 H 1S 0.00001 0.00003 -0.00042 -0.00010 0.04150 72 2S 0.00053 0.00010 0.00193 0.00069 0.00722 73 3PX 0.00008 -0.00004 -0.00021 -0.00004 0.00491 74 3PY -0.00001 -0.00002 0.00009 0.00002 0.00055 75 3PZ 0.00000 0.00001 0.00008 0.00001 -0.00078 76 8 H 1S -0.00015 -0.00001 -0.00038 -0.00015 0.04732 77 2S -0.00013 0.00034 0.00186 0.00080 0.01121 78 3PX -0.00005 -0.00001 0.00015 0.00002 -0.00059 79 3PY 0.00002 -0.00007 -0.00016 -0.00003 0.00508 80 3PZ 0.00003 -0.00002 -0.00010 -0.00002 0.00228 81 9 H 1S -0.00040 -0.00026 0.00001 0.00000 0.06580 82 2S 0.00121 0.00091 0.00004 0.00006 0.01399 83 3PX 0.00008 0.00008 0.00001 -0.00005 -0.00255 84 3PY 0.00012 0.00020 0.00002 -0.00010 -0.00642 85 3PZ -0.00005 -0.00011 -0.00001 0.00005 0.00310 86 10 H 1S -0.00040 0.00026 0.00000 0.00001 0.06580 87 2S 0.00122 -0.00091 0.00003 0.00006 0.01399 88 3PX -0.00008 0.00008 0.00005 0.00001 0.00255 89 3PY 0.00012 -0.00020 -0.00010 -0.00004 -0.00642 90 3PZ 0.00005 -0.00011 -0.00005 -0.00002 -0.00310 6 7 8 9 10 O O O O O Eigenvalues -- -0.72329 -0.61619 -0.53072 -0.48101 -0.43549 1 1 C 1S 0.09000 0.07395 -0.08953 0.00528 -0.01174 2 2S -0.17910 -0.15161 0.18669 -0.01295 0.02298 3 2PX -0.11218 0.13932 0.09241 0.16330 0.22363 4 2PY 0.06396 -0.12482 0.06804 0.19396 -0.19439 5 2PZ -0.01024 0.00703 -0.06578 -0.07661 0.00426 6 3S -0.12395 -0.12828 0.16632 -0.00592 0.01233 7 3PX -0.02024 0.03468 0.02096 0.05212 0.07145 8 3PY -0.00666 -0.04020 0.04292 0.06499 -0.06753 9 3PZ 0.00193 0.00388 -0.02672 -0.01851 -0.00446 10 4XX 0.00822 -0.00283 -0.01100 -0.00084 -0.00154 11 4YY -0.00201 0.00730 -0.00112 0.00257 -0.00140 12 4ZZ 0.00729 0.00511 -0.00615 0.00132 -0.00244 13 4XY 0.00828 -0.00403 0.00465 -0.00357 -0.00234 14 4XZ -0.00220 0.00577 0.00072 -0.00126 0.00408 15 4YZ 0.00361 0.00047 -0.00336 -0.00086 0.00063 16 2 C 1S 0.13098 -0.10737 0.05912 -0.00950 -0.00379 17 2S -0.25460 0.21409 -0.12179 0.02107 0.00906 18 2PX 0.02950 0.04792 -0.07902 0.20864 -0.09634 19 2PY -0.05617 -0.05517 0.17233 0.06014 0.26845 20 2PZ 0.01539 0.00843 -0.06256 -0.05252 -0.10095 21 3S -0.20444 0.18291 -0.11150 0.02353 -0.01344 22 3PX 0.00338 0.01860 -0.03166 0.07853 -0.02340 23 3PY -0.00343 -0.02159 0.05671 0.02531 0.08849 24 3PZ 0.00090 0.00286 -0.02173 -0.01900 -0.03312 25 4XX 0.00454 -0.00374 -0.00114 0.00024 -0.00302 26 4YY 0.00178 -0.00551 0.00581 -0.00022 -0.00221 27 4ZZ 0.01173 -0.00838 0.00392 -0.00025 -0.00160 28 4XY 0.00554 0.00371 -0.00728 0.00216 -0.00929 29 4XZ -0.00011 -0.00236 0.00520 -0.00221 0.00491 30 4YZ 0.00428 -0.00308 0.00067 0.00019 0.00211 31 3 H 1S -0.07262 0.10422 -0.12883 -0.06506 -0.14478 32 2S -0.01621 0.04844 -0.07568 -0.04705 -0.11874 33 3PX -0.00220 0.00302 -0.00415 0.00281 -0.00424 34 3PY -0.00685 0.00673 -0.00555 -0.00305 -0.00201 35 3PZ 0.00323 -0.00373 0.00298 0.00124 0.00186 36 4 H 1S -0.08159 0.10609 -0.08757 0.12737 -0.03920 37 2S -0.02476 0.04714 -0.04890 0.08765 -0.03397 38 3PX 0.00834 -0.00834 0.00464 -0.00500 -0.00036 39 3PY -0.00069 -0.00084 0.00305 0.00116 0.00506 40 3PZ -0.00142 0.00195 -0.00226 0.00075 -0.00229 41 5 C 1S -0.09000 0.07395 0.08953 0.00527 -0.01175 42 2S 0.17910 -0.15162 -0.18669 -0.01293 0.02300 43 2PX -0.11219 -0.13932 0.09236 -0.16331 -0.22366 44 2PY -0.06396 -0.12482 -0.06802 0.19395 -0.19446 45 2PZ -0.01024 -0.00704 -0.06578 0.07663 -0.00430 46 3S 0.12394 -0.12828 -0.16632 -0.00591 0.01233 47 3PX -0.02024 -0.03468 0.02095 -0.05212 -0.07144 48 3PY 0.00666 -0.04020 -0.04291 0.06500 -0.06752 49 3PZ 0.00193 -0.00389 -0.02673 0.01852 0.00445 50 4XX -0.00822 -0.00283 0.01100 -0.00084 -0.00154 51 4YY 0.00201 0.00729 0.00112 0.00257 -0.00140 52 4ZZ -0.00729 0.00511 0.00615 0.00132 -0.00245 53 4XY 0.00829 0.00402 0.00465 0.00358 0.00234 54 4XZ 0.00220 0.00577 -0.00072 -0.00126 0.00408 55 4YZ 0.00361 -0.00048 -0.00336 0.00086 -0.00064 56 6 C 1S -0.13099 -0.10737 -0.05912 -0.00950 -0.00379 57 2S 0.25461 0.21408 0.12179 0.02106 0.00907 58 2PX 0.02950 -0.04792 -0.07904 -0.20860 0.09644 59 2PY 0.05617 -0.05516 -0.17231 0.06018 0.26850 60 2PZ 0.01539 -0.00844 -0.06257 0.05254 0.10096 61 3S 0.20445 0.18290 0.11150 0.02353 -0.01342 62 3PX 0.00338 -0.01860 -0.03167 -0.07851 0.02344 63 3PY 0.00343 -0.02159 -0.05670 0.02533 0.08851 64 3PZ 0.00089 -0.00286 -0.02173 0.01901 0.03312 65 4XX -0.00454 -0.00374 0.00113 0.00024 -0.00302 66 4YY -0.00178 -0.00551 -0.00581 -0.00022 -0.00221 67 4ZZ -0.01173 -0.00838 -0.00392 -0.00025 -0.00160 68 4XY 0.00554 -0.00370 -0.00728 -0.00216 0.00929 69 4XZ 0.00011 -0.00236 -0.00520 -0.00221 0.00491 70 4YZ 0.00428 0.00308 0.00068 -0.00019 -0.00212 71 7 H 1S 0.08159 0.10608 0.08757 0.12736 -0.03923 72 2S 0.02476 0.04714 0.04890 0.08764 -0.03400 73 3PX 0.00834 0.00833 0.00464 0.00500 0.00036 74 3PY 0.00069 -0.00084 -0.00305 0.00116 0.00506 75 3PZ -0.00142 -0.00195 -0.00226 -0.00074 0.00229 76 8 H 1S 0.07262 0.10421 0.12883 -0.06507 -0.14480 77 2S 0.01621 0.04844 0.07569 -0.04706 -0.11876 78 3PX -0.00219 -0.00302 -0.00415 -0.00281 0.00424 79 3PY 0.00685 0.00673 0.00555 -0.00305 -0.00201 80 3PZ 0.00323 0.00373 0.00298 -0.00124 -0.00186 81 9 H 1S -0.05404 -0.08701 0.14118 0.13291 -0.04448 82 2S -0.01182 -0.03814 0.07778 0.10264 -0.03903 83 3PX 0.00048 0.00466 -0.00194 -0.00054 0.00545 84 3PY 0.00544 0.00412 -0.00814 -0.00442 -0.00210 85 3PZ -0.00235 -0.00288 0.00335 0.00262 -0.00080 86 10 H 1S 0.05404 -0.08702 -0.14116 0.13291 -0.04454 87 2S 0.01182 -0.03815 -0.07776 0.10264 -0.03909 88 3PX 0.00048 -0.00466 -0.00193 0.00054 -0.00545 89 3PY -0.00544 0.00412 0.00814 -0.00442 -0.00210 90 3PZ -0.00235 0.00288 0.00335 -0.00262 0.00080 11 12 13 14 15 O O O O O Eigenvalues -- -0.42429 -0.37294 -0.33889 -0.29666 -0.23643 1 1 C 1S 0.01902 0.01653 0.01622 -0.00059 -0.00036 2 2S -0.04437 -0.03215 -0.04084 0.00178 -0.00192 3 2PX -0.03475 0.04635 0.27877 0.04867 0.05338 4 2PY 0.17672 -0.15850 0.08482 0.18782 0.06433 5 2PZ -0.14497 0.12365 -0.08141 0.24280 0.23853 6 3S -0.02421 -0.08843 -0.07703 -0.01546 0.01839 7 3PX 0.01302 0.03552 0.09193 0.05678 0.03437 8 3PY 0.01229 -0.02972 0.03197 0.09427 0.04903 9 3PZ -0.05743 0.04592 -0.02584 0.16166 0.16651 10 4XX 0.00944 0.00835 -0.01554 -0.00191 0.00493 11 4YY -0.00064 -0.01004 0.01594 -0.00331 -0.00839 12 4ZZ -0.00128 0.00042 0.00265 0.00678 0.00152 13 4XY 0.00925 -0.01199 0.00243 0.01067 -0.00347 14 4XZ 0.00020 -0.00106 0.00204 -0.00373 0.01687 15 4YZ 0.00037 0.00827 -0.00621 -0.00939 -0.00701 16 2 C 1S 0.00946 -0.01129 -0.00539 0.01625 -0.00998 17 2S -0.01927 0.02288 0.01054 -0.03542 0.02360 18 2PX 0.28439 0.10114 -0.19526 0.09897 0.02703 19 2PY -0.05575 0.24101 -0.06023 0.04501 0.13396 20 2PZ -0.06995 -0.09198 0.06297 0.22323 0.29671 21 3S -0.05340 0.03835 0.02021 -0.06990 0.03660 22 3PX 0.10277 0.02504 -0.07047 0.03504 0.05111 23 3PY -0.02623 0.09334 -0.00804 0.04630 0.08311 24 3PZ -0.02649 -0.03316 0.01226 0.14803 0.22697 25 4XX 0.00856 0.00913 -0.01923 -0.00021 -0.00464 26 4YY -0.00488 -0.01076 0.01427 0.00755 0.00612 27 4ZZ 0.00126 -0.00383 0.00193 -0.00251 -0.00408 28 4XY 0.00579 -0.00747 0.00499 0.00034 -0.00128 29 4XZ -0.00213 -0.00040 0.00276 -0.00893 -0.00554 30 4YZ -0.00030 0.00827 -0.00741 0.00686 0.00736 31 3 H 1S -0.04779 -0.17650 0.12359 0.00525 0.00751 32 2S -0.03289 -0.16506 0.14687 0.03164 -0.02088 33 3PX 0.00368 -0.00161 -0.00223 0.00129 0.00199 34 3PY -0.00419 -0.00316 0.00346 0.00133 0.00357 35 3PZ 0.00007 0.00213 -0.00151 0.00534 0.00705 36 4 H 1S 0.17086 0.10161 -0.15595 0.02034 -0.01514 37 2S 0.14905 0.09905 -0.16894 0.04015 -0.03598 38 3PX -0.00501 -0.00351 0.00299 0.00103 0.00143 39 3PY -0.00092 0.00423 -0.00050 0.00119 0.00352 40 3PZ 0.00064 -0.00036 -0.00030 0.00532 0.00735 41 5 C 1S -0.01902 -0.01653 0.01622 0.00059 -0.00037 42 2S 0.04438 0.03216 -0.04082 -0.00177 -0.00191 43 2PX -0.03470 0.04636 -0.27875 0.04877 -0.05339 44 2PY -0.17665 0.15845 0.08481 -0.18785 0.06433 45 2PZ -0.14497 0.12364 0.08152 0.24277 -0.23852 46 3S 0.02421 0.08844 -0.07701 0.01547 0.01838 47 3PX 0.01305 0.03551 -0.09191 0.05682 -0.03438 48 3PY -0.01226 0.02970 0.03196 -0.09429 0.04904 49 3PZ -0.05743 0.04591 0.02591 0.16165 -0.16649 50 4XX -0.00944 -0.00835 -0.01554 0.00192 0.00493 51 4YY 0.00064 0.01004 0.01595 0.00330 -0.00839 52 4ZZ 0.00128 -0.00042 0.00265 -0.00678 0.00151 53 4XY 0.00924 -0.01198 -0.00243 0.01067 0.00347 54 4XZ -0.00021 0.00106 0.00204 0.00373 0.01688 55 4YZ 0.00037 0.00827 0.00621 -0.00939 0.00701 56 6 C 1S -0.00945 0.01128 -0.00539 -0.01625 -0.00997 57 2S 0.01926 -0.02287 0.01054 0.03543 0.02358 58 2PX 0.28439 0.10110 0.19528 0.09893 -0.02704 59 2PY 0.05564 -0.24096 -0.06027 -0.04502 0.13398 60 2PZ -0.07000 -0.09197 -0.06294 0.22324 -0.29670 61 3S 0.05339 -0.03835 0.02021 0.06990 0.03658 62 3PX 0.10278 0.02502 0.07048 0.03503 -0.05111 63 3PY 0.02620 -0.09332 -0.00806 -0.04632 0.08313 64 3PZ -0.02651 -0.03316 -0.01224 0.14803 -0.22696 65 4XX -0.00856 -0.00913 -0.01923 0.00021 -0.00464 66 4YY 0.00488 0.01075 0.01427 -0.00756 0.00612 67 4ZZ -0.00126 0.00383 0.00193 0.00251 -0.00408 68 4XY 0.00579 -0.00747 -0.00499 0.00034 0.00128 69 4XZ 0.00213 0.00040 0.00276 0.00893 -0.00554 70 4YZ -0.00030 0.00827 0.00741 0.00686 -0.00736 71 7 H 1S -0.17087 -0.10160 -0.15596 -0.02030 -0.01513 72 2S -0.14905 -0.09903 -0.16896 -0.04011 -0.03597 73 3PX -0.00501 -0.00351 -0.00299 0.00103 -0.00143 74 3PY 0.00092 -0.00423 -0.00050 -0.00119 0.00352 75 3PZ 0.00064 -0.00036 0.00030 0.00532 -0.00735 76 8 H 1S 0.04784 0.17646 0.12360 -0.00528 0.00751 77 2S 0.03294 0.16502 0.14688 -0.03168 -0.02088 78 3PX 0.00368 -0.00161 0.00223 0.00129 -0.00199 79 3PY 0.00419 0.00316 0.00346 -0.00133 0.00358 80 3PZ 0.00007 0.00213 0.00151 0.00534 -0.00705 81 9 H 1S 0.10042 -0.14605 0.13617 0.06896 -0.03122 82 2S 0.10027 -0.14731 0.15696 0.07691 -0.04076 83 3PX -0.00263 0.00364 0.00220 0.00110 0.00079 84 3PY -0.00214 0.00281 -0.00378 0.00171 0.00252 85 3PZ 0.00005 -0.00045 0.00153 0.00686 0.00580 86 10 H 1S -0.10040 0.14602 0.13618 -0.06899 -0.03123 87 2S -0.10026 0.14729 0.15698 -0.07695 -0.04077 88 3PX -0.00263 0.00364 -0.00220 0.00110 -0.00079 89 3PY 0.00214 -0.00281 -0.00378 -0.00171 0.00252 90 3PZ 0.00005 -0.00045 -0.00153 0.00687 -0.00580 16 17 18 19 20 V V V V V Eigenvalues -- -0.01384 0.06061 0.11752 0.13468 0.15042 1 1 C 1S 0.00137 -0.00695 0.05433 0.02448 0.03332 2 2S 0.00680 0.02638 -0.08728 -0.03193 -0.02227 3 2PX -0.04262 0.07550 -0.04886 -0.03566 -0.08778 4 2PY -0.10566 0.15678 -0.13521 -0.03169 -0.16135 5 2PZ -0.23834 0.30326 0.17242 -0.01529 0.06047 6 3S -0.05382 0.01154 -0.90764 -0.27984 -0.77746 7 3PX -0.13691 0.05751 -0.17844 -0.11529 0.00044 8 3PY -0.07400 0.30358 -0.27801 -0.01414 -0.50022 9 3PZ -0.30008 0.44199 0.42099 0.00109 0.07998 10 4XX 0.01031 0.00596 -0.00480 -0.00662 -0.00919 11 4YY -0.00871 0.00613 0.01619 0.01104 0.01149 12 4ZZ 0.00048 -0.01199 -0.00001 0.00283 0.00694 13 4XY -0.00644 -0.01594 0.01276 -0.00379 -0.00389 14 4XZ 0.02130 0.00797 0.00534 0.00004 -0.00129 15 4YZ -0.01042 0.01244 -0.00126 -0.00204 -0.00919 16 2 C 1S -0.00939 -0.02154 0.02182 -0.09025 0.03751 17 2S 0.02181 0.04820 -0.04124 0.15196 -0.03808 18 2PX 0.04534 -0.04840 -0.13916 0.00301 -0.22293 19 2PY 0.15710 -0.04568 -0.02387 -0.16383 0.00288 20 2PZ 0.28940 -0.23281 -0.00829 0.03550 0.03900 21 3S 0.10948 0.24133 -0.30330 1.34359 -0.81965 22 3PX 0.05754 -0.04840 -0.37007 0.07887 -0.53331 23 3PY 0.24678 -0.08336 0.06267 -0.43697 0.02897 24 3PZ 0.36553 -0.41622 -0.09037 0.17922 0.13930 25 4XX 0.00147 -0.00957 0.01642 -0.00454 0.01349 26 4YY -0.00647 0.01263 -0.00688 -0.00868 -0.00824 27 4ZZ 0.00296 -0.00736 -0.00495 -0.00466 0.00349 28 4XY 0.00155 -0.00042 0.00060 -0.00484 -0.00123 29 4XZ 0.00926 -0.00911 -0.00457 -0.00017 -0.00414 30 4YZ -0.00813 0.01284 0.00963 -0.00120 0.00348 31 3 H 1S -0.00211 0.00428 -0.03273 -0.03808 -0.01161 32 2S 0.04501 0.03191 -0.07297 -1.20724 -0.01614 33 3PX 0.00166 -0.00151 -0.00654 0.00556 -0.00367 34 3PY 0.00498 -0.00396 0.00215 0.00450 0.00321 35 3PZ 0.01014 -0.01044 -0.00299 -0.00035 0.00042 36 4 H 1S -0.00569 -0.02015 0.05144 -0.02534 0.04851 37 2S -0.03365 -0.18308 0.69405 -0.62529 1.14187 38 3PX 0.00197 -0.00294 0.00334 -0.00328 0.00402 39 3PY 0.00458 -0.00337 -0.00028 -0.00424 0.00147 40 3PZ 0.01102 -0.00909 -0.00234 0.00080 -0.00202 41 5 C 1S -0.00138 -0.00695 0.05432 0.02448 -0.03331 42 2S -0.00680 0.02638 -0.08725 -0.03195 0.02227 43 2PX -0.04265 -0.07551 0.04890 0.03565 -0.08775 44 2PY 0.10569 0.15680 -0.13522 -0.03169 0.16131 45 2PZ -0.23833 -0.30324 -0.17248 0.01527 0.06045 46 3S 0.05386 0.01155 -0.90769 -0.27989 0.77719 47 3PX -0.13694 -0.05756 0.17830 0.11530 0.00055 48 3PY 0.07404 0.30359 -0.27802 -0.01425 0.50018 49 3PZ -0.30005 -0.44196 -0.42107 -0.00111 0.07999 50 4XX -0.01031 0.00596 -0.00481 -0.00662 0.00919 51 4YY 0.00871 0.00613 0.01620 0.01104 -0.01149 52 4ZZ -0.00048 -0.01199 0.00000 0.00283 -0.00694 53 4XY -0.00644 0.01594 -0.01276 0.00379 -0.00390 54 4XZ -0.02130 0.00797 0.00534 0.00004 0.00129 55 4YZ -0.01042 -0.01244 0.00127 0.00204 -0.00919 56 6 C 1S 0.00938 -0.02154 0.02183 -0.09026 -0.03750 57 2S -0.02180 0.04821 -0.04124 0.15199 0.03806 58 2PX 0.04534 0.04840 0.13921 -0.00305 -0.22291 59 2PY -0.15712 -0.04571 -0.02392 -0.16382 -0.00286 60 2PZ 0.28939 0.23279 0.00828 -0.03552 0.03901 61 3S -0.10941 0.24142 -0.30337 1.34369 0.81955 62 3PX 0.05754 0.04841 0.37023 -0.07903 -0.53321 63 3PY -0.24680 -0.08343 0.06250 -0.43694 -0.02883 64 3PZ 0.36551 0.41619 0.09032 -0.17928 0.13932 65 4XX -0.00147 -0.00957 0.01642 -0.00454 -0.01349 66 4YY 0.00647 0.01263 -0.00689 -0.00868 0.00824 67 4ZZ -0.00296 -0.00736 -0.00495 -0.00466 -0.00349 68 4XY 0.00155 0.00042 -0.00060 0.00484 -0.00123 69 4XZ -0.00926 -0.00911 -0.00457 -0.00017 0.00414 70 4YZ -0.00813 -0.01284 -0.00964 0.00120 0.00348 71 7 H 1S 0.00567 -0.02016 0.05147 -0.02535 -0.04851 72 2S 0.03360 -0.18312 0.69429 -0.62545 -1.14167 73 3PX 0.00197 0.00294 -0.00334 0.00328 0.00402 74 3PY -0.00458 -0.00337 -0.00028 -0.00424 -0.00147 75 3PZ 0.01102 0.00909 0.00234 -0.00080 -0.00202 76 8 H 1S 0.00210 0.00426 -0.03276 -0.03808 0.01161 77 2S -0.04501 0.03182 -0.07316 -1.20728 0.01621 78 3PX 0.00166 0.00151 0.00654 -0.00556 -0.00367 79 3PY -0.00498 -0.00396 0.00215 0.00450 -0.00321 80 3PZ 0.01014 0.01044 0.00299 0.00035 0.00042 81 9 H 1S -0.03494 -0.05738 0.04739 0.03384 0.03975 82 2S -0.06669 -0.26743 1.09157 0.30511 0.93549 83 3PX -0.00331 -0.00147 0.00144 -0.00450 -0.00217 84 3PY -0.00375 0.00458 0.00685 0.00383 0.00321 85 3PZ -0.00853 0.01366 0.00393 -0.00141 -0.00401 86 10 H 1S 0.03492 -0.05739 0.04741 0.03385 -0.03974 87 2S 0.06665 -0.26745 1.09165 0.30522 -0.93524 88 3PX -0.00331 0.00147 -0.00144 0.00450 -0.00217 89 3PY 0.00375 0.00459 0.00685 0.00383 -0.00321 90 3PZ -0.00853 -0.01366 -0.00392 0.00141 -0.00401 21 22 23 24 25 V V V V V Eigenvalues -- 0.16725 0.18730 0.21593 0.32271 0.33577 1 1 C 1S 0.01884 0.10189 -0.03107 -0.05720 -0.09060 2 2S -0.03693 -0.16112 0.03101 0.12208 0.05737 3 2PX -0.11776 0.11041 0.11690 0.06090 -0.14099 4 2PY -0.01679 -0.09303 0.11016 -0.18863 -0.16241 5 2PZ 0.05724 0.02463 -0.04147 0.09803 0.13876 6 3S -0.18195 -1.47981 0.90492 2.20575 2.96267 7 3PX -0.42048 0.08973 0.48868 0.97465 -1.38116 8 3PY -0.04761 -0.57084 0.38581 -1.19197 -1.58299 9 3PZ 0.09120 0.13626 -0.29348 0.60485 0.70946 10 4XX -0.01022 0.03040 -0.01125 0.01782 -0.00651 11 4YY 0.01081 -0.00890 0.01401 -0.00045 0.00653 12 4ZZ 0.00489 -0.00026 -0.00136 -0.00364 -0.00368 13 4XY -0.00014 -0.00578 0.00538 0.01134 -0.01260 14 4XZ 0.00465 -0.00730 -0.00024 -0.00388 0.00429 15 4YZ -0.00704 0.00235 -0.00937 -0.00939 0.00119 16 2 C 1S -0.08349 -0.03051 0.02057 0.06069 0.03972 17 2S 0.10599 0.05348 -0.02013 0.02112 -0.00267 18 2PX 0.01372 0.10797 -0.22857 0.00732 0.09504 19 2PY -0.14006 0.10259 -0.13977 -0.08995 0.10543 20 2PZ 0.10173 -0.08838 0.07734 -0.01748 -0.04835 21 3S 1.42147 0.22328 -0.42937 -2.06276 -1.36452 22 3PX -0.02541 0.44825 -0.81572 1.34130 1.56812 23 3PY -0.34847 0.48129 -0.66272 -1.41970 -0.41850 24 3PZ 0.15360 -0.26707 0.44293 0.20889 -0.07972 25 4XX 0.00354 -0.01288 -0.00325 -0.00065 0.01609 26 4YY -0.01897 0.00420 0.00674 0.01954 -0.01457 27 4ZZ -0.00942 -0.00022 0.00214 0.00314 0.00098 28 4XY -0.00398 0.01036 -0.00034 -0.01906 -0.02441 29 4XZ 0.00184 -0.00475 -0.00102 0.00367 0.00956 30 4YZ 0.01076 -0.00623 -0.00173 0.00201 0.01602 31 3 H 1S -0.09561 0.04391 0.00821 0.00769 -0.10698 32 2S -1.25397 0.63424 -0.95724 -0.16510 0.68151 33 3PX -0.00058 -0.00069 -0.00009 0.01683 0.00679 34 3PY 0.00682 0.00063 -0.00017 -0.00838 -0.00313 35 3PZ -0.00466 0.00026 0.00046 -0.00152 0.00065 36 4 H 1S 0.00998 -0.05426 0.01023 -0.06749 0.04001 37 2S -0.47708 -0.83529 1.28369 -0.42724 -0.84613 38 3PX -0.00165 -0.00552 0.00238 0.00504 0.00634 39 3PY -0.00447 0.00679 -0.00305 -0.01204 -0.01636 40 3PZ 0.00443 -0.00325 -0.00087 0.00052 0.00612 41 5 C 1S -0.01883 -0.10190 -0.03107 -0.05725 0.09057 42 2S 0.03693 0.16114 0.03099 0.12214 -0.05729 43 2PX -0.11776 0.11042 -0.11689 -0.06079 -0.14098 44 2PY 0.01679 0.09305 0.11017 -0.18869 0.16229 45 2PZ 0.05722 0.02466 0.04149 -0.09814 0.13873 46 3S 0.18178 1.47990 0.90502 2.20710 -2.96156 47 3PX -0.42041 0.08978 -0.48858 -0.97386 -1.38158 48 3PY 0.04760 0.57088 0.38583 -1.19275 1.58222 49 3PZ 0.09113 0.13641 0.29352 -0.60519 0.70913 50 4XX 0.01022 -0.03040 -0.01125 0.01781 0.00653 51 4YY -0.01081 0.00890 0.01401 -0.00045 -0.00653 52 4ZZ -0.00489 0.00026 -0.00136 -0.00364 0.00368 53 4XY -0.00014 -0.00578 -0.00538 -0.01132 -0.01261 54 4XZ -0.00465 0.00730 -0.00024 -0.00388 -0.00429 55 4YZ -0.00704 0.00235 0.00936 0.00940 0.00119 56 6 C 1S 0.08348 0.03051 0.02057 0.06070 -0.03969 57 2S -0.10597 -0.05347 -0.02013 0.02112 0.00270 58 2PX 0.01376 0.10793 0.22856 -0.00738 0.09504 59 2PY 0.14002 -0.10263 -0.13980 -0.08988 -0.10548 60 2PZ 0.10177 -0.08839 -0.07736 0.01752 -0.04835 61 3S -1.42137 -0.22304 -0.42935 -2.06341 1.36336 62 3PX -0.02534 0.44814 0.81560 -1.34218 1.56736 63 3PY 0.34842 -0.48139 -0.66278 -1.41966 0.41758 64 3PZ 0.15372 -0.26718 -0.44300 -0.20868 -0.07996 65 4XX -0.00354 0.01288 -0.00326 -0.00064 -0.01610 66 4YY 0.01897 -0.00420 0.00674 0.01953 0.01459 67 4ZZ 0.00942 0.00022 0.00214 0.00314 -0.00098 68 4XY -0.00397 0.01036 0.00033 0.01908 -0.02440 69 4XZ -0.00184 0.00475 -0.00102 0.00367 -0.00955 70 4YZ 0.01076 -0.00623 0.00173 -0.00202 0.01602 71 7 H 1S -0.00998 0.05425 0.01022 -0.06747 -0.04005 72 2S 0.47704 0.83511 1.28364 -0.42766 0.84584 73 3PX -0.00165 -0.00552 -0.00238 -0.00504 0.00634 74 3PY 0.00447 -0.00679 -0.00304 -0.01205 0.01635 75 3PZ 0.00443 -0.00325 0.00087 -0.00052 0.00612 76 8 H 1S 0.09561 -0.04390 0.00823 0.00764 0.10700 77 2S 1.25391 -0.63441 -0.95722 -0.16462 -0.68163 78 3PX -0.00058 -0.00069 0.00009 -0.01683 0.00678 79 3PY -0.00682 -0.00063 -0.00017 -0.00838 0.00312 80 3PZ -0.00466 0.00026 -0.00045 0.00152 0.00066 81 9 H 1S 0.05580 0.01444 0.02971 0.03689 0.00228 82 2S 0.49793 1.11947 -0.92959 0.41795 1.01858 83 3PX -0.00428 0.00787 0.00068 0.01305 -0.00952 84 3PY 0.00504 -0.00111 0.00115 -0.00007 0.00407 85 3PZ -0.00152 -0.00243 -0.00041 -0.00148 0.00143 86 10 H 1S -0.05581 -0.01442 0.02970 0.03687 -0.00229 87 2S -0.49775 -1.11959 -0.92958 0.41867 -1.01815 88 3PX -0.00428 0.00787 -0.00068 -0.01304 -0.00953 89 3PY -0.00504 0.00110 0.00115 -0.00007 -0.00407 90 3PZ -0.00152 -0.00243 0.00041 0.00148 0.00143 26 27 28 29 30 V V V V V Eigenvalues -- 0.39665 0.48130 0.53497 0.53930 0.56489 1 1 C 1S 0.00342 0.01278 0.01413 -0.00892 -0.07099 2 2S -0.08825 0.12298 0.13611 -0.00051 -0.04044 3 2PX 0.27961 0.22182 -0.32459 -0.12595 -0.49732 4 2PY -0.09518 -0.23412 -0.07003 -0.18948 0.01340 5 2PZ 0.00631 -0.12275 -0.05871 -0.44856 0.06387 6 3S 0.80534 -0.40213 -0.38662 0.13443 0.22253 7 3PX 2.44766 -0.69363 0.13276 0.68820 0.72136 8 3PY -1.67359 0.46668 0.16571 -0.31899 -0.69874 9 3PZ -0.10538 -0.11125 -0.08506 0.32726 0.06078 10 4XX 0.01523 -0.02589 0.05772 -0.01365 -0.08555 11 4YY -0.01809 0.03839 -0.01224 0.01941 -0.04220 12 4ZZ -0.00692 -0.00011 -0.00455 -0.01133 0.03712 13 4XY -0.00413 -0.05810 -0.05669 -0.00076 0.01418 14 4XZ -0.00421 0.00631 -0.02141 -0.01146 0.02305 15 4YZ 0.00990 -0.00331 0.01879 0.02605 0.04706 16 2 C 1S 0.03335 0.00396 -0.01370 0.00319 0.00911 17 2S -0.02394 0.19742 0.14761 -0.04548 -0.26480 18 2PX -0.01483 -0.25509 -0.32108 -0.02047 0.15000 19 2PY -0.06279 0.33069 -0.12057 -0.24908 -0.26998 20 2PZ 0.15986 -0.11783 -0.07744 -0.43630 0.22756 21 3S -2.11967 0.31555 -0.06431 -0.41881 -0.50109 22 3PX 0.83168 0.32920 0.31064 0.22376 0.22788 23 3PY -1.92874 -0.24482 0.58499 -0.25548 0.34013 24 3PZ 0.64106 0.12013 -0.08937 0.57813 -0.30791 25 4XX -0.04102 0.02190 -0.04580 0.01022 -0.02052 26 4YY 0.01838 0.02094 0.03132 -0.04090 -0.03658 27 4ZZ 0.00517 0.01361 0.02498 0.01255 0.00324 28 4XY -0.00558 -0.02865 0.03364 -0.00675 0.00849 29 4XZ 0.01835 0.01204 0.00176 0.02340 0.00270 30 4YZ -0.00513 -0.01704 -0.03353 -0.01086 0.01523 31 3 H 1S -0.01858 -0.04318 0.30645 -0.10797 0.06978 32 2S -0.98235 0.06045 0.21202 -0.20443 0.33596 33 3PX 0.01527 0.00653 0.01734 -0.00055 0.00760 34 3PY -0.00432 -0.01837 -0.00089 0.00817 0.01674 35 3PZ -0.00054 0.01023 -0.00051 -0.00513 -0.00421 36 4 H 1S -0.16120 0.00994 -0.22735 0.00024 -0.07158 37 2S 0.05456 -0.07037 0.08258 -0.07554 -0.21816 38 3PX -0.00450 0.01852 0.00455 -0.00422 -0.00832 39 3PY -0.00491 -0.01345 0.02466 -0.00769 0.01921 40 3PZ 0.00854 0.00347 -0.01233 0.00111 -0.00372 41 5 C 1S -0.00341 0.01278 0.01418 0.00891 0.07099 42 2S 0.08823 0.12302 0.13614 0.00038 0.04045 43 2PX 0.27964 -0.22186 0.32415 -0.12641 -0.49742 44 2PY 0.09523 -0.23407 -0.06984 0.18963 -0.01323 45 2PZ 0.00628 0.12282 0.05808 -0.44864 0.06374 46 3S -0.80583 -0.40204 -0.38668 -0.13416 -0.22230 47 3PX 2.44788 0.69418 -0.13119 0.68855 0.72130 48 3PY 1.67374 0.46683 0.16653 0.31881 0.69841 49 3PZ -0.10541 0.11116 0.08549 0.32715 0.06071 50 4XX -0.01523 -0.02587 0.05779 0.01358 0.08554 51 4YY 0.01809 0.03840 -0.01225 -0.01938 0.04221 52 4ZZ 0.00692 -0.00012 -0.00456 0.01133 -0.03711 53 4XY -0.00413 0.05810 0.05670 -0.00082 0.01417 54 4XZ 0.00420 0.00631 -0.02141 0.01149 -0.02304 55 4YZ 0.00990 0.00332 -0.01874 0.02608 0.04710 56 6 C 1S -0.03336 0.00396 -0.01370 -0.00317 -0.00911 57 2S 0.02392 0.19747 0.14784 0.04530 0.26476 58 2PX -0.01484 0.25516 0.32114 -0.02089 0.14984 59 2PY 0.06273 0.33069 -0.12010 0.24932 0.27011 60 2PZ 0.15988 0.11788 0.07692 -0.43640 0.22717 61 3S 2.12013 0.31580 -0.06350 0.41900 0.50094 62 3PX 0.83211 -0.32913 -0.31025 0.22430 0.22797 63 3PY 1.92902 -0.24458 0.58518 0.25472 -0.34063 64 3PZ 0.64111 -0.12012 0.09008 0.57804 -0.30765 65 4XX 0.04102 0.02192 -0.04579 -0.01016 0.02053 66 4YY -0.01839 0.02093 0.03140 0.04085 0.03656 67 4ZZ -0.00517 0.01361 0.02497 -0.01258 -0.00325 68 4XY -0.00559 0.02865 -0.03362 -0.00671 0.00850 69 4XZ -0.01835 0.01204 0.00173 -0.02341 -0.00271 70 4YZ -0.00513 0.01704 0.03353 -0.01090 0.01519 71 7 H 1S 0.16122 0.01001 -0.22728 0.00011 0.07167 72 2S -0.05455 -0.07033 0.08271 0.07545 0.21810 73 3PX -0.00450 -0.01852 -0.00456 -0.00421 -0.00832 74 3PY 0.00491 -0.01345 0.02466 0.00765 -0.01922 75 3PZ 0.00854 -0.00347 0.01233 0.00109 -0.00373 76 8 H 1S 0.01858 -0.04319 0.30655 0.10755 -0.06995 77 2S 0.98241 0.06051 0.21216 0.20420 -0.33610 78 3PX 0.01527 -0.00652 -0.01733 -0.00052 0.00761 79 3PY 0.00432 -0.01836 -0.00091 -0.00816 -0.01673 80 3PZ -0.00054 -0.01023 0.00050 -0.00513 -0.00421 81 9 H 1S -0.05541 -0.03630 -0.22039 0.02221 -0.24259 82 2S 0.19706 -0.01616 0.13528 0.10116 0.25176 83 3PX 0.01018 -0.03636 0.00492 0.00686 0.00029 84 3PY -0.00566 0.01546 -0.00414 -0.00273 -0.01530 85 3PZ 0.00025 -0.00661 -0.00464 -0.00116 0.00294 86 10 H 1S 0.05546 -0.03617 -0.22029 -0.02188 0.24274 87 2S -0.19717 -0.01635 0.13509 -0.10139 -0.25174 88 3PX 0.01018 0.03637 -0.00491 0.00688 0.00029 89 3PY 0.00566 0.01546 -0.00413 0.00274 0.01530 90 3PZ 0.00025 0.00660 0.00464 -0.00116 0.00294 31 32 33 34 35 V V V V V Eigenvalues -- 0.58400 0.64588 0.65712 0.66330 0.68703 1 1 C 1S 0.01991 -0.02044 0.01842 0.02918 -0.02791 2 2S 0.29100 -0.47384 -0.08789 0.01853 0.35271 3 2PX -0.12641 0.10277 -0.12447 -0.05365 0.18447 4 2PY 0.06323 0.01966 -0.22557 0.26887 -0.34337 5 2PZ 0.15527 0.12508 -0.47538 0.59716 0.00697 6 3S -0.42846 0.86438 0.02099 -0.04441 -0.65891 7 3PX 0.02815 -0.01645 -0.00871 -0.13319 0.33452 8 3PY -0.01722 0.06175 0.71830 -0.25285 0.25998 9 3PZ -0.11295 -0.30835 0.58307 -1.15854 -0.07087 10 4XX 0.05893 -0.05890 0.01504 0.02024 -0.00132 11 4YY 0.02462 -0.08727 0.00892 0.03441 -0.01450 12 4ZZ 0.00328 0.02846 -0.01670 -0.00978 0.02925 13 4XY -0.01938 -0.04628 -0.00186 -0.04172 0.04223 14 4XZ -0.00019 0.03408 0.03609 -0.01046 -0.03238 15 4YZ -0.05196 0.04138 -0.02003 -0.02780 0.01161 16 2 C 1S -0.00718 -0.02059 -0.00343 -0.01812 0.06633 17 2S 0.23751 -0.36930 -0.03562 0.04791 0.28558 18 2PX -0.01528 -0.03300 0.05569 -0.18864 0.26802 19 2PY 0.28880 0.06152 0.32713 0.06737 -0.26610 20 2PZ 0.58279 0.23300 0.43285 -0.30801 0.12048 21 3S -0.18225 0.68261 0.41659 0.23536 -0.93019 22 3PX -0.02679 0.35415 -0.18792 0.25802 -0.50512 23 3PY -0.17689 -0.38915 -0.35515 0.02777 0.22771 24 3PZ -0.64865 -0.12661 -0.70990 0.60947 -0.07967 25 4XX 0.01411 -0.09224 0.01085 -0.00562 0.11435 26 4YY 0.02087 -0.02749 -0.02178 -0.02946 0.07685 27 4ZZ 0.00153 0.01944 0.00335 0.01555 -0.04415 28 4XY 0.00911 -0.02385 0.00513 0.00578 -0.03926 29 4XZ -0.02425 0.02291 -0.00585 -0.02401 -0.02425 30 4YZ 0.00244 0.03846 0.00473 0.02498 -0.07165 31 3 H 1S 0.07538 -0.20598 -0.04305 -0.09665 0.31209 32 2S 0.04529 -0.20723 -0.00674 -0.02138 0.02911 33 3PX -0.00017 0.01885 -0.00535 -0.00128 -0.00091 34 3PY 0.00380 0.01007 -0.00480 0.00306 -0.00674 35 3PZ 0.00387 -0.00441 0.00560 0.00671 0.00413 36 4 H 1S 0.01567 -0.34461 0.02364 -0.04033 0.39050 37 2S -0.00003 -0.14007 -0.07917 -0.11893 0.19998 38 3PX 0.00735 -0.00860 0.00445 0.00402 0.01093 39 3PY 0.00572 -0.00886 0.00008 0.00087 -0.00561 40 3PZ 0.00030 0.00349 -0.00360 -0.00358 0.00122 41 5 C 1S 0.01987 -0.02043 -0.01845 0.02917 0.02795 42 2S 0.29099 -0.47385 0.08725 0.01851 -0.35287 43 2PX 0.12668 -0.10259 -0.12459 0.05354 0.18481 44 2PY 0.06324 0.01933 0.22562 0.26892 0.34355 45 2PZ -0.15530 -0.12444 -0.47530 -0.59722 0.00723 46 3S -0.42832 0.86436 -0.01980 -0.04409 0.65923 47 3PX -0.02854 0.01683 -0.00873 0.13339 0.33409 48 3PY -0.01764 0.06269 -0.71828 -0.25320 -0.26018 49 3PZ 0.11290 0.30754 0.58304 1.15856 -0.07132 50 4XX 0.05889 -0.05888 -0.01513 0.02024 0.00134 51 4YY 0.02460 -0.08726 -0.00903 0.03440 0.01455 52 4ZZ 0.00330 0.02844 0.01674 -0.00978 -0.02928 53 4XY 0.01938 0.04625 -0.00180 0.04172 0.04228 54 4XZ -0.00018 0.03413 -0.03604 -0.01047 0.03238 55 4YZ 0.05193 -0.04137 -0.02010 0.02779 0.01163 56 6 C 1S -0.00718 -0.02058 0.00340 -0.01812 -0.06640 57 2S 0.23735 -0.36928 0.03510 0.04793 -0.28573 58 2PX 0.01521 0.03288 0.05574 0.18869 0.26825 59 2PY 0.28866 0.06186 -0.32704 0.06719 0.26632 60 2PZ -0.58283 -0.23368 0.43249 0.30808 0.12050 61 3S -0.18256 0.68300 -0.41568 0.23512 0.93062 62 3PX 0.02665 -0.35388 -0.18849 -0.25823 -0.50544 63 3PY -0.17669 -0.38915 0.35460 0.02796 -0.22818 64 3PZ 0.64876 0.12774 -0.70956 -0.60962 -0.07973 65 4XX 0.01410 -0.09219 -0.01098 -0.00562 -0.11442 66 4YY 0.02084 -0.02751 0.02173 -0.02945 -0.07694 67 4ZZ 0.00154 0.01943 -0.00331 0.01555 0.04419 68 4XY -0.00912 0.02384 0.00516 -0.00578 -0.03930 69 4XZ -0.02425 0.02290 0.00589 -0.02401 0.02430 70 4YZ -0.00245 -0.03846 0.00467 -0.02498 -0.07172 71 7 H 1S 0.01564 -0.34447 -0.02414 -0.04035 -0.39082 72 2S -0.00015 -0.14017 0.07893 -0.11894 -0.20007 73 3PX -0.00734 0.00858 0.00446 -0.00402 0.01094 74 3PY 0.00573 -0.00885 -0.00009 0.00087 0.00561 75 3PZ -0.00030 -0.00349 -0.00361 0.00358 0.00121 76 8 H 1S 0.07542 -0.20593 0.04274 -0.09661 -0.31249 77 2S 0.04552 -0.20696 0.00647 -0.02136 -0.02919 78 3PX 0.00016 -0.01884 -0.00538 0.00127 -0.00091 79 3PY 0.00381 0.01008 0.00482 0.00306 0.00676 80 3PZ -0.00386 0.00440 0.00561 -0.00671 0.00413 81 9 H 1S 0.11468 -0.38521 0.09750 0.15119 0.00581 82 2S 0.05530 -0.02885 -0.18376 -0.08114 -0.05434 83 3PX 0.00302 -0.01392 0.01164 0.00892 0.02210 84 3PY 0.00604 -0.01486 0.01440 0.01141 -0.00319 85 3PZ -0.01172 -0.00074 -0.00138 -0.01782 -0.00699 86 10 H 1S 0.11456 -0.38509 -0.09803 0.15116 -0.00568 87 2S 0.05545 -0.02905 0.18377 -0.08102 0.05434 88 3PX -0.00302 0.01390 0.01167 -0.00893 0.02211 89 3PY 0.00603 -0.01485 -0.01442 0.01140 0.00319 90 3PZ 0.01171 0.00074 -0.00138 0.01782 -0.00699 36 37 38 39 40 V V V V V Eigenvalues -- 0.69345 0.82286 0.82553 0.85054 0.86986 1 1 C 1S 0.04085 0.01441 0.02419 -0.00677 -0.01102 2 2S -0.03282 0.00808 -0.24346 0.26709 0.49912 3 2PX -0.36341 -0.13777 -0.31149 -0.21558 0.18448 4 2PY 0.20043 -0.10736 -0.57221 0.03695 0.56543 5 2PZ -0.34009 0.06973 0.35062 0.04792 -0.19886 6 3S 0.24750 0.37290 -0.34914 -1.37618 -0.81137 7 3PX 0.52759 0.64440 1.15956 1.64482 -0.23545 8 3PY -0.33269 0.52184 2.59601 0.00272 -1.30698 9 3PZ 0.70031 -0.36295 -1.00850 -0.44249 0.62966 10 4XX 0.03722 0.07534 -0.04933 -0.00216 0.06202 11 4YY 0.07720 -0.02342 0.05755 -0.02387 -0.04787 12 4ZZ -0.04246 -0.02136 -0.03002 0.03684 0.02064 13 4XY -0.03289 -0.00121 0.03264 -0.03919 -0.11185 14 4XZ -0.00803 -0.00971 0.01201 -0.00373 0.01529 15 4YZ -0.02905 0.01874 -0.03339 0.00497 0.06915 16 2 C 1S -0.05874 -0.00240 0.00380 -0.00063 0.01092 17 2S -0.07507 -0.01595 -0.05823 0.06241 0.03304 18 2PX -0.16556 0.51237 -0.07192 0.58337 -0.03920 19 2PY 0.25592 0.40070 0.08727 0.37575 0.11724 20 2PZ -0.06846 -0.24736 -0.11623 -0.26326 -0.05773 21 3S 0.15321 0.06940 1.30897 -0.44339 -0.47157 22 3PX 0.23824 -1.46581 -0.51875 -1.61911 0.45562 23 3PY -0.60540 -1.08545 -0.24415 -1.22953 -0.33938 24 3PZ 0.04960 0.72867 0.25663 0.84031 0.07600 25 4XX -0.05225 -0.10570 0.04299 -0.09268 -0.00208 26 4YY -0.09144 0.09084 0.01429 0.06656 0.01503 27 4ZZ 0.03260 0.01047 -0.03509 0.02742 -0.00598 28 4XY 0.04158 0.04002 -0.01602 0.02112 0.04349 29 4XZ 0.03409 0.01515 0.01051 -0.00503 -0.01135 30 4YZ 0.06427 -0.05522 0.00610 -0.03865 -0.02326 31 3 H 1S -0.36716 0.30072 0.04535 0.20844 0.07986 32 2S -0.09899 -1.39255 -0.47714 -1.35433 -0.23625 33 3PX -0.00493 -0.01190 0.01262 -0.01051 -0.02847 34 3PY 0.01344 -0.06698 -0.02383 -0.06013 -0.00010 35 3PZ -0.01010 0.03131 -0.00238 0.03000 0.00755 36 4 H 1S -0.23053 -0.30290 -0.07641 -0.25581 0.09376 37 2S -0.07190 1.32714 0.07166 1.42452 -0.22170 38 3PX -0.01199 -0.06863 0.00469 -0.07756 0.01157 39 3PY 0.00057 0.00852 0.01276 0.00553 -0.00939 40 3PZ 0.00592 0.01168 -0.00106 0.00932 0.00548 41 5 C 1S 0.04083 0.01450 -0.02413 0.00678 -0.01099 42 2S -0.03251 0.00718 0.24354 -0.26729 0.49903 43 2PX 0.36332 0.13893 -0.31089 -0.21545 -0.18432 44 2PY 0.19997 -0.10956 0.57193 -0.03715 0.56540 45 2PZ 0.34012 -0.07105 0.35049 0.04793 0.19876 46 3S 0.24655 0.37199 0.35079 1.37657 -0.81249 47 3PX -0.52839 -0.64792 1.15672 1.64453 0.23330 48 3PY -0.33204 0.53213 -2.59441 -0.00221 -1.30744 49 3PZ -0.70017 0.36668 -1.00762 -0.44251 -0.62922 50 4XX 0.03722 0.07518 0.04965 0.00214 0.06194 51 4YY 0.07718 -0.02320 -0.05765 0.02390 -0.04780 52 4ZZ -0.04242 -0.02150 0.02993 -0.03686 0.02067 53 4XY 0.03286 0.00109 0.03264 -0.03923 0.11178 54 4XZ -0.00806 -0.00963 -0.01205 0.00373 0.01517 55 4YZ 0.02905 -0.01865 -0.03347 0.00501 -0.06906 56 6 C 1S -0.05867 -0.00239 -0.00380 0.00063 0.01092 57 2S -0.07486 -0.01607 0.05816 -0.06249 0.03279 58 2PX 0.16526 -0.51194 -0.07386 0.58334 0.03923 59 2PY 0.25574 0.40108 -0.08570 -0.37579 0.11711 60 2PZ 0.06829 0.24787 -0.11528 -0.26334 0.05760 61 3S 0.15250 0.07469 -1.30905 0.44362 -0.47201 62 3PX -0.23758 1.46736 -0.51338 -1.61875 -0.45545 63 3PY -0.60538 -1.08618 0.23988 1.22965 -0.33966 64 3PZ -0.04951 -0.72959 0.25399 0.84052 -0.07614 65 4XX -0.05214 -0.10555 -0.04340 0.09270 -0.00196 66 4YY -0.09136 0.09093 -0.01394 -0.06658 0.01487 67 4ZZ 0.03254 0.01033 0.03514 -0.02743 -0.00597 68 4XY -0.04155 -0.03994 -0.01619 0.02111 -0.04345 69 4XZ 0.03406 0.01521 -0.01045 0.00502 -0.01138 70 4YZ -0.06421 0.05521 0.00632 -0.03867 0.02321 71 7 H 1S -0.23016 -0.30330 0.07524 0.25590 0.09413 72 2S -0.07163 1.32730 -0.06667 -1.42454 -0.22207 73 3PX 0.01198 0.06861 0.00495 -0.07756 -0.01160 74 3PY 0.00057 0.00856 -0.01273 -0.00552 -0.00940 75 3PZ -0.00592 -0.01168 -0.00110 0.00933 -0.00547 76 8 H 1S -0.36689 0.30099 -0.04414 -0.20847 0.07937 77 2S -0.09909 -1.39423 0.47177 1.35439 -0.23584 78 3PX 0.00493 0.01183 0.01268 -0.01051 0.02848 79 3PY 0.01343 -0.06708 0.02358 0.06012 -0.00006 80 3PZ 0.01009 -0.03130 -0.00250 0.03000 -0.00756 81 9 H 1S 0.23351 -0.03219 0.22448 -0.06456 -0.46229 82 2S 0.07161 -0.36798 -2.00686 -0.04752 1.66394 83 3PX 0.00093 0.00149 0.03584 -0.02842 -0.01781 84 3PY 0.00891 0.02521 0.08285 -0.00180 -0.08128 85 3PZ 0.00537 -0.00507 -0.02357 -0.00933 0.03757 86 10 H 1S 0.23351 -0.03150 -0.22462 0.06474 -0.46178 87 2S 0.07140 -0.37546 2.00567 0.04687 1.66317 88 3PX -0.00095 -0.00162 0.03582 -0.02843 0.01775 89 3PY 0.00890 0.02553 -0.08277 0.00184 -0.08128 90 3PZ -0.00536 0.00513 -0.02357 -0.00931 -0.03752 41 42 43 44 45 V V V V V Eigenvalues -- 0.89157 0.93392 0.93552 0.96861 1.09369 1 1 C 1S 0.02670 0.00323 -0.00333 0.03148 0.02565 2 2S -0.01358 0.15106 -0.43402 0.55313 0.85795 3 2PX -0.11415 0.02416 -0.12019 -0.49797 0.24553 4 2PY 0.12362 -0.09888 0.04096 0.27844 -0.08873 5 2PZ 0.11397 0.01589 -0.03153 -0.01336 0.04187 6 3S -1.06448 -0.26965 1.08965 -1.43415 -3.76049 7 3PX 2.27205 -0.41799 0.34546 2.77579 -1.62927 8 3PY -1.27384 0.29477 -0.19348 -1.48859 0.63663 9 3PZ -0.45489 0.04387 0.14541 -0.12112 -0.13419 10 4XX -0.07411 0.00184 -0.03329 -0.00349 0.06270 11 4YY 0.05508 0.01931 -0.00623 0.12489 0.05020 12 4ZZ 0.05257 -0.00078 -0.00272 -0.03636 -0.01461 13 4XY 0.02438 0.00758 0.00324 -0.04531 0.11138 14 4XZ -0.12616 -0.00454 0.01110 0.03909 -0.04037 15 4YZ -0.09335 -0.02430 -0.01530 -0.04463 -0.00382 16 2 C 1S -0.00145 -0.02177 0.01634 0.00896 -0.02479 17 2S -0.11594 0.79996 -0.73628 0.72172 -1.00607 18 2PX 0.18571 0.21282 -0.26920 -0.34578 0.01865 19 2PY 0.00517 -0.30001 0.34155 0.19290 -0.15127 20 2PZ 0.03204 0.14975 -0.02804 -0.03535 0.04534 21 3S -1.24778 -1.42879 1.15362 -2.52049 3.91034 22 3PX -0.49704 -0.35286 0.63104 0.98261 -0.15083 23 3PY -0.76962 0.83871 -0.77835 -1.08242 1.47049 24 3PZ 0.48628 -0.40673 0.05805 0.33369 -0.49777 25 4XX 0.07522 -0.04204 0.03710 0.08731 -0.10524 26 4YY -0.13373 0.01940 -0.02924 0.01374 0.01449 27 4ZZ 0.02380 0.06436 -0.04723 -0.01661 -0.01394 28 4XY -0.00935 -0.08696 0.08246 0.05578 -0.04286 29 4XZ -0.03204 0.04815 -0.08054 -0.03373 0.05598 30 4YZ 0.02860 0.05035 -0.03489 -0.03855 -0.02048 31 3 H 1S -0.33704 -0.40266 0.40043 0.13929 0.08111 32 2S -0.02999 1.26946 -0.91852 -0.17505 -0.02120 33 3PX -0.02007 0.05613 -0.03774 0.01295 0.01687 34 3PY 0.02299 0.04987 -0.04554 0.00345 -0.02178 35 3PZ 0.01654 -0.02498 0.02994 -0.00654 0.01587 36 4 H 1S 0.29451 -0.45748 0.40503 0.10100 -0.26675 37 2S 0.13331 0.90641 -1.05496 -0.31817 -0.49129 38 3PX -0.00482 -0.06420 0.05958 0.01213 0.01760 39 3PY -0.00604 -0.02331 0.02689 0.02321 0.01984 40 3PZ 0.00302 0.01201 -0.03456 -0.00438 -0.00305 41 5 C 1S -0.02671 -0.00325 -0.00331 -0.03149 0.02565 42 2S 0.01404 -0.15311 -0.43329 -0.55324 0.85773 43 2PX -0.11432 0.02476 0.12017 -0.49799 -0.24557 44 2PY -0.12306 0.09906 0.04049 -0.27849 -0.08874 45 2PZ 0.11424 0.01601 0.03141 -0.01335 -0.04182 46 3S 1.06343 0.27493 1.08812 1.43426 -3.75955 47 3PX 2.27246 -0.41975 -0.34415 2.77593 1.62980 48 3PY 1.27265 -0.29562 -0.19233 1.48876 0.63658 49 3PZ -0.45562 0.04333 -0.14545 -0.12109 0.13390 50 4XX 0.07416 -0.00199 -0.03330 0.00346 0.06270 51 4YY -0.05511 -0.01934 -0.00612 -0.12490 0.05018 52 4ZZ -0.05256 0.00076 -0.00271 0.03637 -0.01460 53 4XY 0.02449 0.00757 -0.00326 -0.04531 -0.11137 54 4XZ 0.12617 0.00458 0.01105 -0.03908 -0.04037 55 4YZ -0.09344 -0.02424 0.01544 -0.04463 0.00382 56 6 C 1S 0.00147 0.02185 0.01623 -0.00896 -0.02479 57 2S 0.11593 -0.80355 -0.73234 -0.72175 -1.00599 58 2PX 0.18599 0.21415 0.26812 -0.34582 -0.01861 59 2PY -0.00511 0.30164 0.34013 -0.19282 -0.15129 60 2PZ 0.03201 0.14992 0.02737 -0.03535 -0.04535 61 3S 1.24766 1.43444 1.14619 2.52074 3.91016 62 3PX -0.49770 -0.35590 -0.62920 0.98273 0.15070 63 3PY 0.76958 -0.84249 -0.77455 1.08229 1.47067 64 3PZ 0.48641 -0.40717 -0.05631 0.33363 0.49786 65 4XX -0.07516 0.04221 0.03687 -0.08730 -0.10526 66 4YY 0.13368 -0.01954 -0.02915 -0.01373 0.01450 67 4ZZ -0.02380 -0.06458 -0.04689 0.01660 -0.01392 68 4XY -0.00936 -0.08737 -0.08205 0.05579 0.04288 69 4XZ 0.03201 -0.04852 -0.08031 0.03373 0.05597 70 4YZ 0.02863 0.05054 0.03468 -0.03854 0.02049 71 7 H 1S -0.29415 0.45946 0.40280 -0.10101 -0.26678 72 2S -0.13407 -0.91147 -1.05033 0.31817 -0.49134 73 3PX -0.00487 -0.06448 -0.05925 0.01212 -0.01760 74 3PY 0.00603 0.02345 0.02679 -0.02321 0.01984 75 3PZ 0.00303 0.01217 0.03450 -0.00437 0.00306 76 8 H 1S 0.33700 0.40457 0.39851 -0.13922 0.08118 77 2S 0.03014 -1.27400 -0.91257 0.17489 -0.02107 78 3PX -0.02003 0.05630 0.03746 0.01295 -0.01688 79 3PY -0.02297 -0.05010 -0.04531 -0.00345 -0.02176 80 3PZ 0.01653 -0.02513 -0.02984 -0.00655 -0.01588 81 9 H 1S 0.49522 0.10261 0.06389 0.04771 0.23396 82 2S -0.36183 -0.13931 -0.19117 0.30397 0.38940 83 3PX 0.02591 -0.00077 0.00573 -0.01064 -0.02185 84 3PY -0.01183 0.00844 0.01014 -0.00795 0.00132 85 3PZ -0.04537 -0.00261 -0.00581 0.01655 0.01873 86 10 H 1S -0.49577 -0.10235 0.06451 -0.04771 0.23394 87 2S 0.36354 0.13836 -0.19197 -0.30415 0.38937 88 3PX 0.02592 -0.00080 -0.00573 -0.01064 0.02185 89 3PY 0.01175 -0.00839 0.01018 0.00796 0.00134 90 3PZ -0.04541 -0.00258 0.00583 0.01657 -0.01873 46 47 48 49 50 V V V V V Eigenvalues -- 1.13199 1.15198 1.22884 1.41098 1.41168 1 1 C 1S 0.04065 0.02222 -0.00857 0.01530 0.01057 2 2S 1.22464 0.51578 -0.48021 0.33178 0.31845 3 2PX 0.03784 -0.03196 0.27852 0.03874 -0.08033 4 2PY -0.14407 -0.07754 0.29249 0.00781 -0.13037 5 2PZ 0.01259 0.08055 -0.14985 0.08260 -0.06016 6 3S -4.65601 -3.38565 0.46856 -1.69492 -0.77748 7 3PX -0.38181 2.12827 -0.89679 0.42770 0.09794 8 3PY 1.06318 2.05063 -1.50680 0.50664 0.60299 9 3PZ -0.19078 -1.02794 0.97698 -0.29426 -0.22214 10 4XX 0.01900 0.05003 -0.10898 0.01229 0.06959 11 4YY 0.05020 -0.05641 -0.01053 0.20733 -0.28120 12 4ZZ 0.04220 0.00813 0.07938 -0.21302 0.21633 13 4XY 0.02974 0.00491 0.03607 0.09085 -0.04377 14 4XZ -0.02411 0.16955 0.08321 -0.00468 0.02920 15 4YZ -0.10118 -0.05011 -0.11239 0.27648 -0.21685 16 2 C 1S -0.02041 -0.00536 0.01293 -0.00502 -0.00798 17 2S -0.82078 -0.10137 0.41840 -0.14244 -0.18625 18 2PX -0.04140 0.02153 -0.07781 0.09140 0.03420 19 2PY -0.11666 0.06208 0.01026 0.04425 -0.02970 20 2PZ 0.06518 -0.04185 -0.00086 0.06194 -0.09074 21 3S 3.62666 1.38270 -1.60855 0.76497 0.88720 22 3PX -0.20284 -1.56311 1.65041 -0.63486 -0.69391 23 3PY 1.09234 -0.61768 0.49598 0.01205 0.03411 24 3PZ -0.47897 0.44276 -0.61843 0.02861 0.20386 25 4XX -0.05809 0.09369 -0.06664 0.15099 -0.10938 26 4YY 0.03121 -0.00907 0.11271 -0.08447 0.07065 27 4ZZ -0.05629 -0.08264 0.01609 -0.05347 0.03740 28 4XY -0.07279 -0.08010 0.04460 0.10786 -0.11668 29 4XZ -0.00013 -0.07707 -0.10287 0.32556 -0.28280 30 4YZ -0.00153 0.11516 0.02083 -0.06088 0.15602 31 3 H 1S 0.03020 -0.50235 0.36078 -0.13667 -0.12981 32 2S -0.11468 -0.42828 0.68326 -0.09624 -0.20511 33 3PX 0.03104 -0.03253 0.03441 -0.04537 -0.04594 34 3PY -0.02808 0.01073 -0.02546 -0.00026 0.01087 35 3PZ -0.00568 -0.02870 -0.01340 -0.01519 -0.00879 36 4 H 1S -0.24866 0.27659 -0.41066 -0.00024 0.08955 37 2S -0.52692 0.33297 -0.35420 0.20309 0.20604 38 3PX 0.01469 0.00910 -0.03923 0.02779 -0.01716 39 3PY 0.01426 -0.05722 0.03943 0.05756 -0.07656 40 3PZ -0.02336 -0.01887 -0.05627 0.15926 -0.13466 41 5 C 1S -0.04065 -0.02222 -0.00858 -0.01567 0.01001 42 2S -1.22453 -0.51586 -0.48069 -0.34275 0.30634 43 2PX 0.03793 -0.03196 -0.27844 0.03600 0.08166 44 2PY 0.14399 0.07770 0.29245 -0.00332 -0.13049 45 2PZ 0.01254 0.08069 0.14988 0.08034 0.06308 46 3S 4.65620 3.38604 0.46974 1.72166 -0.71588 47 3PX -0.38223 2.12807 0.89602 0.43027 -0.08288 48 3PY -1.06269 -2.05122 -1.50605 -0.52703 0.58312 49 3PZ -0.19033 -1.02864 -0.97683 -0.30161 0.21127 50 4XX -0.01895 -0.05004 -0.10897 -0.01471 0.06921 51 4YY -0.05020 0.05638 -0.01066 -0.19722 -0.28845 52 4ZZ -0.04223 -0.00809 0.07944 0.20517 0.22373 53 4XY 0.02976 0.00493 -0.03599 0.08936 0.04690 54 4XZ 0.02408 -0.16953 0.08328 0.00355 0.02963 55 4YZ -0.10123 -0.05007 0.11245 0.26848 0.22658 56 6 C 1S 0.02041 0.00537 0.01294 0.00530 -0.00779 57 2S 0.82075 0.10165 0.41867 0.14889 -0.18102 58 2PX -0.04140 0.02152 0.07797 0.09248 -0.03103 59 2PY 0.11670 -0.06210 0.01034 -0.04318 -0.03133 60 2PZ 0.06517 -0.04184 0.00090 0.05866 0.09295 61 3S -3.62642 -1.38383 -1.60907 -0.79573 0.85805 62 3PX -0.20249 -1.56350 -1.65020 -0.65828 0.67054 63 3PY -1.09273 0.61781 0.49553 -0.01358 0.03335 64 3PZ -0.47919 0.44313 0.61839 0.03560 -0.20293 65 4XX 0.05813 -0.09373 -0.06668 -0.14702 -0.11464 66 4YY -0.03124 0.00907 0.11272 0.08170 0.07377 67 4ZZ 0.05627 0.08270 0.01615 0.05230 0.03908 68 4XY -0.07279 -0.08006 -0.04452 0.10376 0.12032 69 4XZ 0.00016 0.07700 -0.10304 -0.31534 -0.29416 70 4YZ -0.00152 0.11517 -0.02081 -0.05514 -0.15831 71 7 H 1S 0.24882 -0.27673 -0.41047 -0.00275 0.08951 72 2S 0.52700 -0.33292 -0.35413 -0.20997 0.19876 73 3PX 0.01468 0.00913 0.03923 0.02716 0.01813 74 3PY -0.01428 0.05720 0.03938 -0.05487 -0.07854 75 3PZ -0.02338 -0.01882 0.05635 0.15441 0.14016 76 8 H 1S -0.03035 0.50239 0.36075 0.14102 -0.12481 77 2S 0.11442 0.42861 0.68302 0.10317 -0.20151 78 3PX 0.03106 -0.03255 -0.03440 -0.04694 0.04437 79 3PY 0.02809 -0.01071 -0.02543 -0.00004 0.01081 80 3PZ -0.00568 -0.02872 0.01338 -0.01561 0.00839 81 9 H 1S 0.22829 -0.53626 0.32403 -0.03667 -0.04620 82 2S 0.19448 -0.62802 0.75711 -0.03468 -0.14625 83 3PX -0.01524 0.01689 -0.04838 0.04831 -0.01404 84 3PY -0.02081 -0.03710 -0.00116 0.04628 -0.06507 85 3PZ -0.00617 0.01774 -0.02274 0.16568 -0.14446 86 10 H 1S -0.22847 0.53629 0.32368 0.03815 -0.04465 87 2S -0.19470 0.62834 0.75655 0.03940 -0.14451 88 3PX -0.01527 0.01688 0.04841 0.04775 0.01571 89 3PY 0.02081 0.03708 -0.00118 -0.04396 -0.06670 90 3PZ -0.00617 0.01774 0.02279 0.16041 0.15027 51 52 53 54 55 V V V V V Eigenvalues -- 1.46222 1.46901 1.60109 1.75819 1.85309 1 1 C 1S -0.01208 0.00334 -0.00486 -0.00181 0.01193 2 2S -0.20646 0.05948 -0.08872 -0.32073 -0.19399 3 2PX 0.00565 -0.02165 0.01434 0.22612 0.14182 4 2PY 0.07754 -0.03566 0.10262 -0.03224 0.04428 5 2PZ -0.06435 0.00827 0.01458 -0.02659 -0.04576 6 3S 1.28982 -0.19974 0.75872 0.36511 -0.03430 7 3PX -0.17299 -0.03754 0.08168 -0.33182 -0.26615 8 3PY -1.54656 0.20213 -1.87963 0.17316 -0.47521 9 3PZ 0.41610 -0.22258 0.33161 -0.14463 0.60179 10 4XX 0.06522 0.04535 0.15359 0.39040 0.16110 11 4YY -0.06463 -0.09032 0.07866 -0.12652 -0.29568 12 4ZZ 0.01506 0.04465 -0.20209 -0.33631 0.21825 13 4XY 0.05645 0.01815 0.15491 0.20220 -0.27807 14 4XZ 0.18661 0.09708 0.40866 -0.15267 -0.09987 15 4YZ -0.11193 -0.07511 0.12287 -0.10735 0.17230 16 2 C 1S 0.00835 -0.00300 0.00957 -0.01221 0.01083 17 2S 0.06724 -0.05747 -0.03956 0.07300 0.02773 18 2PX 0.07317 -0.02955 0.10230 -0.11946 -0.01674 19 2PY -0.08161 -0.00352 -0.09115 0.03415 -0.07025 20 2PZ -0.04494 -0.04005 -0.03933 0.00434 0.04872 21 3S -1.40562 0.36094 -1.38048 0.23128 -0.42823 22 3PX 0.54090 -0.13629 0.47613 0.22557 0.24507 23 3PY -0.06863 0.04578 -0.11738 -0.16483 0.10721 24 3PZ 0.04094 0.09445 0.12450 0.07277 -0.25478 25 4XX 0.04362 0.06734 -0.08655 -0.01922 -0.22334 26 4YY 0.23253 0.24665 -0.02650 0.14384 0.09209 27 4ZZ -0.27832 -0.31466 0.11624 -0.15417 0.15821 28 4XY 0.16078 0.16132 -0.06752 0.16432 0.03991 29 4XZ 0.11681 0.21181 -0.16900 -0.15387 0.17159 30 4YZ 0.28486 0.25368 0.04484 -0.18071 -0.13135 31 3 H 1S 0.11134 -0.01716 0.13469 -0.29491 -0.06124 32 2S 0.18987 -0.08139 0.07666 0.03654 0.23244 33 3PX -0.04643 -0.04373 0.01214 -0.01217 0.05721 34 3PY -0.09816 -0.09596 0.03579 0.08872 0.04273 35 3PZ -0.21461 -0.23654 0.10626 -0.03177 -0.01910 36 4 H 1S -0.03202 0.03926 0.00400 -0.02829 0.20322 37 2S -0.00661 -0.00269 -0.00292 -0.15757 -0.16445 38 3PX 0.01250 0.04078 -0.02983 0.00248 0.10953 39 3PY 0.05121 0.06869 -0.06650 0.04259 0.02661 40 3PZ 0.11725 0.16535 -0.13084 -0.04292 0.04537 41 5 C 1S 0.01209 0.00332 0.00487 -0.00181 0.01194 42 2S 0.20678 0.05921 0.08876 -0.32070 -0.19398 43 2PX 0.00574 0.02165 0.01425 -0.22611 -0.14178 44 2PY -0.07772 -0.03564 -0.10269 -0.03226 0.04436 45 2PZ -0.06434 -0.00821 0.01458 0.02657 0.04575 46 3S -1.29067 -0.19795 -0.75945 0.36501 -0.03501 47 3PX -0.17304 0.03850 0.08219 0.33179 0.26514 48 3PY 1.54745 0.20115 1.87991 0.17322 -0.47578 49 3PZ 0.41665 0.22208 0.33182 0.14476 -0.60175 50 4XX -0.06516 0.04537 -0.15349 0.39040 0.16112 51 4YY 0.06436 -0.09045 -0.07887 -0.12648 -0.29562 52 4ZZ -0.01485 0.04477 0.20219 -0.33634 0.21816 53 4XY 0.05651 -0.01810 0.15499 -0.20225 0.27807 54 4XZ -0.18659 0.09712 -0.40866 -0.15272 -0.09966 55 4YZ -0.11175 0.07522 0.12285 0.10734 -0.17237 56 6 C 1S -0.00836 -0.00300 -0.00957 -0.01221 0.01084 57 2S -0.06745 -0.05739 0.03948 0.07295 0.02771 58 2PX 0.07313 0.02960 0.10233 0.11946 0.01667 59 2PY 0.08160 -0.00361 0.09114 0.03413 -0.07030 60 2PZ -0.04485 0.04006 -0.03934 -0.00435 -0.04873 61 3S 1.40680 0.36012 1.38118 0.23143 -0.42883 62 3PX 0.54194 0.13550 0.47642 -0.22551 -0.24483 63 3PY 0.06857 0.04602 0.11756 -0.16480 0.10707 64 3PZ 0.04052 -0.09430 0.12441 -0.07287 0.25473 65 4XX -0.04366 0.06720 0.08644 -0.01928 -0.22339 66 4YY -0.23250 0.24682 0.02659 0.14386 0.09210 67 4ZZ 0.27833 -0.31469 -0.11622 -0.15413 0.15824 68 4XY 0.16090 -0.16135 -0.06752 -0.16427 -0.03978 69 4XZ -0.11692 0.21164 0.16894 -0.15395 0.17172 70 4YZ 0.28461 -0.25372 0.04482 0.18072 0.13134 71 7 H 1S 0.03219 0.03922 -0.00391 -0.02829 0.20336 72 2S 0.00694 -0.00293 0.00295 -0.15753 -0.16435 73 3PX 0.01250 -0.04077 -0.02984 -0.00246 -0.10957 74 3PY -0.05131 0.06873 0.06649 0.04257 0.02658 75 3PZ 0.11730 -0.16529 -0.13081 0.04298 -0.04537 76 8 H 1S -0.11150 -0.01701 -0.13478 -0.29493 -0.06121 77 2S -0.19022 -0.08108 -0.07668 0.03648 0.23241 78 3PX -0.04637 0.04369 0.01216 0.01220 -0.05731 79 3PY 0.09818 -0.09602 -0.03578 0.08873 0.04271 80 3PZ -0.21453 0.23656 0.10627 0.03177 0.01906 81 9 H 1S 0.23994 -0.01914 0.37781 -0.09417 0.45201 82 2S 0.45222 -0.09085 0.55295 -0.15989 0.17234 83 3PX 0.02292 -0.02449 0.10934 0.08923 0.09513 84 3PY -0.02313 -0.02534 0.06422 -0.03900 0.08892 85 3PZ -0.06646 -0.07307 0.14090 0.03420 -0.13119 86 10 H 1S -0.24002 -0.01896 -0.37770 -0.09415 0.45216 87 2S -0.45254 -0.09052 -0.55296 -0.16001 0.17238 88 3PX 0.02290 0.02455 0.10930 -0.08924 -0.09511 89 3PY 0.02307 -0.02535 -0.06425 -0.03895 0.08897 90 3PZ -0.06632 0.07317 0.14093 -0.03424 0.13117 56 57 58 59 60 V V V V V Eigenvalues -- 1.91825 1.92866 1.93096 1.95057 2.04204 1 1 C 1S 0.02039 -0.01787 -0.00458 -0.01486 0.00696 2 2S 0.17556 -0.01703 -0.18894 -0.46164 -0.33809 3 2PX 0.02276 0.12755 -0.12260 0.10314 0.06367 4 2PY -0.07626 -0.13407 0.10894 0.12114 0.13561 5 2PZ 0.03597 0.00243 -0.07451 -0.06378 -0.03185 6 3S -0.23930 1.47556 -0.06941 1.05995 -0.28253 7 3PX -0.15968 -0.74275 0.03219 -0.21165 -0.40629 8 3PY 0.29730 -0.34239 -0.05073 -0.62532 0.06383 9 3PZ -0.48879 0.24584 -0.31809 0.23203 0.19456 10 4XX 0.08129 0.07055 0.11800 -0.13366 0.13672 11 4YY -0.07498 0.03097 0.13454 0.25799 -0.08542 12 4ZZ 0.10888 -0.02511 -0.33249 -0.20404 -0.09550 13 4XY 0.35026 0.13086 -0.11045 -0.01955 0.17975 14 4XZ 0.23659 -0.06134 0.17521 0.06763 -0.18230 15 4YZ 0.24088 -0.02343 0.06742 -0.28712 -0.19076 16 2 C 1S 0.01745 -0.00514 -0.00828 -0.01111 0.00778 17 2S 0.29860 -0.03575 -0.08690 -0.13941 0.20002 18 2PX -0.11549 -0.00285 0.03689 0.07979 -0.08644 19 2PY 0.13574 -0.00515 -0.07266 -0.10315 0.05489 20 2PZ -0.04530 -0.00090 0.03024 0.00802 -0.01382 21 3S -0.13074 -0.10359 0.13979 -0.34859 -0.09931 22 3PX -0.13335 0.76631 -0.29756 0.32468 -0.02370 23 3PY -0.08903 -0.33805 0.38751 0.21888 0.49562 24 3PZ 0.20716 0.05130 0.12201 -0.15694 -0.31129 25 4XX -0.20387 0.20901 -0.20180 0.29266 -0.03196 26 4YY 0.03862 -0.04891 0.29446 -0.16678 -0.07715 27 4ZZ 0.31028 -0.23527 -0.14677 -0.21965 0.24771 28 4XY 0.13570 0.32702 -0.27298 -0.20135 -0.21078 29 4XZ 0.01545 -0.31964 -0.04421 -0.01208 0.24475 30 4YZ 0.23740 -0.15871 0.09224 -0.04742 0.13637 31 3 H 1S -0.02100 -0.18777 0.01090 0.26248 0.29670 32 2S 0.01534 0.00140 0.06821 0.03371 0.18593 33 3PX -0.02608 -0.16982 0.18414 -0.00379 0.06847 34 3PY 0.00986 0.15198 -0.08286 -0.07639 -0.15861 35 3PZ 0.03051 -0.04300 -0.05248 0.07126 0.09816 36 4 H 1S 0.18884 -0.37074 0.20599 -0.26198 0.09466 37 2S 0.09025 -0.18602 0.01281 -0.01437 -0.00989 38 3PX 0.05666 -0.15099 0.05830 -0.10244 0.11491 39 3PY 0.04832 0.16401 -0.16145 -0.13693 -0.19521 40 3PZ -0.10703 -0.09089 -0.11810 0.09845 0.13910 41 5 C 1S 0.02041 0.01787 -0.00447 0.01485 0.00695 42 2S 0.17580 0.01815 -0.18921 0.46134 -0.33824 43 2PX -0.02257 0.12679 0.12339 0.10328 -0.06366 44 2PY -0.07619 0.13337 0.10995 -0.12098 0.13564 45 2PZ -0.03600 0.00193 0.07456 -0.06370 0.03182 46 3S -0.24109 -1.47463 -0.07865 -1.05978 -0.28212 47 3PX 0.15909 -0.74284 -0.03731 -0.21183 0.40606 48 3PY 0.29795 0.34256 -0.04896 0.62510 0.06350 49 3PZ 0.48909 0.24325 0.31960 0.23196 -0.19467 50 4XX 0.08132 -0.07145 0.11740 0.13369 0.13679 51 4YY -0.07516 -0.03180 0.13454 -0.25783 -0.08545 52 4ZZ 0.10900 0.02720 -0.33248 0.20373 -0.09554 53 4XY -0.35017 0.13037 0.11136 -0.01932 -0.17970 54 4XZ 0.23664 0.05992 0.17569 -0.06765 -0.18214 55 4YZ -0.24105 -0.02258 -0.06733 -0.28702 0.19095 56 6 C 1S 0.01746 0.00517 -0.00825 0.01110 0.00777 57 2S 0.29871 0.03602 -0.08677 0.13921 0.19989 58 2PX 0.11553 -0.00273 -0.03701 0.07970 0.08634 59 2PY 0.13578 0.00554 -0.07270 0.10304 0.05482 60 2PZ 0.04531 -0.00071 -0.03023 0.00798 0.01384 61 3S -0.13047 0.10284 0.14009 0.34868 -0.09955 62 3PX 0.13424 0.76426 0.30260 0.32493 0.02392 63 3PY -0.08873 0.33526 0.38984 -0.21863 0.49538 64 3PZ -0.20715 0.05227 -0.12161 -0.15697 0.31133 65 4XX -0.20427 -0.20726 -0.20298 -0.29278 -0.03190 66 4YY 0.03876 0.04677 0.29461 0.16702 -0.07710 67 4ZZ 0.31070 0.23585 -0.14529 0.21943 0.24754 68 4XY -0.13544 0.32532 0.27542 -0.20098 0.21069 69 4XZ 0.01581 0.31990 -0.04204 0.01208 0.24480 70 4YZ -0.23765 -0.15789 -0.09333 -0.04729 -0.13620 71 7 H 1S 0.18935 0.36907 0.20834 0.26209 0.09470 72 2S 0.09045 0.18588 0.01408 0.01438 -0.00982 73 3PX -0.05687 -0.15053 -0.05929 -0.10246 -0.11497 74 3PY 0.04817 -0.16294 -0.16266 0.13678 -0.19505 75 3PZ 0.10696 -0.09183 0.11744 0.09849 -0.13919 76 8 H 1S -0.02088 0.18772 0.01242 -0.26248 0.29651 77 2S 0.01533 -0.00201 0.06814 -0.03371 0.18595 78 3PX 0.02594 -0.16860 -0.18532 -0.00399 -0.06863 79 3PY 0.00976 -0.15140 -0.08397 0.07632 -0.15851 80 3PZ -0.03058 -0.04338 0.05214 0.07127 -0.09823 81 9 H 1S -0.03217 -0.06481 0.03861 -0.18398 -0.09735 82 2S -0.10776 0.19529 -0.08522 0.23726 0.10969 83 3PX 0.07679 0.02001 -0.05849 -0.15801 0.11629 84 3PY 0.06909 0.00187 0.13430 -0.02584 -0.20005 85 3PZ 0.16314 0.03147 0.16025 0.08434 -0.07008 86 10 H 1S -0.03195 0.06441 0.03889 0.18401 -0.09732 87 2S -0.10811 -0.19463 -0.08636 -0.23727 0.10969 88 3PX -0.07690 0.01974 0.05877 -0.15789 -0.11620 89 3PY 0.06911 -0.00293 0.13427 0.02591 -0.19999 90 3PZ -0.16299 0.03272 -0.16009 0.08434 0.07011 61 62 63 64 65 V V V V V Eigenvalues -- 2.05093 2.12397 2.14540 2.16764 2.23072 1 1 C 1S -0.02011 -0.00155 -0.00294 0.00010 0.00082 2 2S -0.24049 0.10483 -0.19059 -0.04752 -0.01358 3 2PX -0.08719 -0.17566 -0.03253 0.16263 -0.12486 4 2PY 0.10807 -0.00272 0.02561 -0.10688 0.06916 5 2PZ 0.04430 0.05557 -0.06465 0.01313 -0.00730 6 3S 0.32884 0.25765 0.06601 0.40398 -0.01761 7 3PX 0.65601 0.58421 0.33078 -0.11397 0.17889 8 3PY -0.64985 0.29234 -0.23975 0.36619 0.08198 9 3PZ 0.03688 -0.06503 -0.27441 0.04854 0.09917 10 4XX 0.14553 -0.15673 -0.13732 -0.10646 0.11187 11 4YY -0.01202 0.06500 0.24149 0.04517 -0.19282 12 4ZZ -0.14721 0.04892 -0.13230 0.06108 0.03701 13 4XY -0.17318 0.10218 0.02536 0.18773 0.14754 14 4XZ 0.17654 -0.00133 -0.26526 0.12774 0.38868 15 4YZ -0.11489 -0.16227 0.09671 -0.22284 -0.15839 16 2 C 1S -0.01317 0.00013 -0.00216 0.01342 -0.00875 17 2S -0.23027 0.03716 -0.02882 0.13387 -0.02684 18 2PX 0.18675 0.09363 0.09677 0.02645 -0.06657 19 2PY -0.10689 0.09969 0.07386 0.03715 0.00129 20 2PZ -0.01421 -0.08505 0.03664 -0.08355 -0.10737 21 3S -0.48097 -0.13880 -0.22802 -0.13747 0.11238 22 3PX -0.46213 -0.73955 -0.37364 -0.19924 -0.08272 23 3PY -0.38088 -0.56041 -0.14738 -0.36350 0.00318 24 3PZ 0.14630 0.28494 0.43820 0.03376 -0.22819 25 4XX -0.09837 -0.11687 -0.09048 0.06308 0.00432 26 4YY 0.18520 0.06951 0.21356 -0.20465 0.05703 27 4ZZ -0.20032 0.06795 -0.10441 0.19578 -0.07285 28 4XY 0.02558 0.01437 -0.07311 0.09260 -0.02968 29 4XZ 0.04106 0.08415 -0.15535 0.09496 0.11778 30 4YZ -0.35850 -0.12296 0.13805 0.06736 -0.19215 31 3 H 1S -0.36412 -0.19268 -0.08314 0.06681 -0.05500 32 2S -0.00042 -0.33948 -0.16609 -0.24839 0.05928 33 3PX 0.25316 0.43627 0.22637 0.32521 -0.01903 34 3PY 0.09192 -0.04436 -0.17502 -0.07819 0.22019 35 3PZ 0.01162 0.00584 -0.26818 0.15463 0.33948 36 4 H 1S 0.18931 0.23802 0.12016 0.02132 0.02935 37 2S 0.18079 0.32077 0.21576 0.18673 -0.05267 38 3PX 0.06858 0.08506 -0.00221 0.00849 0.06324 39 3PY 0.17127 0.36741 0.07522 0.41492 -0.09714 40 3PZ 0.03491 -0.10908 -0.28440 -0.02458 0.28222 41 5 C 1S 0.02012 -0.00156 0.00294 -0.00010 0.00082 42 2S 0.24028 0.10465 0.19063 0.04751 -0.01359 43 2PX -0.08722 0.17557 -0.03249 0.16278 0.12479 44 2PY -0.10796 -0.00275 -0.02561 0.10693 0.06911 45 2PZ 0.04436 -0.05557 -0.06465 0.01309 0.00728 46 3S -0.32938 0.25840 -0.06586 -0.40378 -0.01761 47 3PX 0.65643 -0.58380 0.33051 -0.11441 -0.17952 48 3PY 0.64989 0.29244 0.23976 -0.36605 0.08177 49 3PZ 0.03657 0.06497 -0.27449 0.04852 -0.09909 50 4XX -0.14548 -0.15679 0.13734 0.10639 0.11186 51 4YY 0.01193 0.06505 -0.24147 -0.04516 -0.19271 52 4ZZ 0.14723 0.04893 0.13221 -0.06105 0.03693 53 4XY -0.17322 -0.10223 0.02536 0.18764 -0.14751 54 4XZ -0.17662 -0.00134 0.26528 -0.12775 0.38870 55 4YZ -0.11473 0.16246 0.09673 -0.22276 0.15834 56 6 C 1S 0.01317 0.00013 0.00215 -0.01342 -0.00874 57 2S 0.23032 0.03721 0.02878 -0.13385 -0.02680 58 2PX 0.18680 -0.09366 0.09673 0.02639 0.06654 59 2PY 0.10689 0.09973 -0.07387 -0.03709 0.00127 60 2PZ -0.01421 0.08510 0.03665 -0.08350 0.10734 61 3S 0.48115 -0.13890 0.22792 0.13732 0.11184 62 3PX -0.46198 0.73958 -0.37341 -0.19871 0.08276 63 3PY 0.38138 -0.56062 0.14723 0.36325 0.00282 64 3PZ 0.14665 -0.28503 0.43817 0.03365 0.22799 65 4XX 0.09833 -0.11682 0.09051 -0.06313 0.00440 66 4YY -0.18517 0.06943 -0.21351 0.20465 0.05695 67 4ZZ 0.20041 0.06798 0.10428 -0.19569 -0.07288 68 4XY 0.02567 -0.01437 -0.07317 0.09269 0.02965 69 4XZ -0.04088 0.08416 0.15535 -0.09486 0.11774 70 4YZ -0.35855 0.12300 0.13816 0.06744 0.19215 71 7 H 1S -0.18922 0.23801 -0.12014 -0.02117 0.02935 72 2S -0.18080 0.32088 -0.21565 -0.18652 -0.05256 73 3PX 0.06846 -0.08500 -0.00221 0.00836 -0.06319 74 3PY -0.17134 0.36764 -0.07516 -0.41479 -0.09704 75 3PZ 0.03474 0.10917 -0.28442 -0.02456 -0.28212 76 8 H 1S 0.36426 -0.19270 0.08303 -0.06687 -0.05502 77 2S 0.00062 -0.33955 0.16604 0.24820 0.05917 78 3PX 0.25305 -0.43651 0.22627 0.32498 0.01896 79 3PY -0.09203 -0.04438 0.17508 0.07808 0.22019 80 3PZ 0.01152 -0.00586 -0.26818 0.15462 -0.33939 81 9 H 1S 0.10676 -0.22355 -0.11602 -0.23416 0.00649 82 2S 0.00523 -0.08863 0.03546 0.01931 -0.05898 83 3PX -0.20022 -0.11920 -0.03054 0.13093 -0.25215 84 3PY 0.11357 -0.11631 0.05012 -0.17026 0.07680 85 3PZ -0.05489 -0.09693 0.27939 -0.00609 -0.04039 86 10 H 1S -0.10674 -0.22372 0.11598 0.23404 0.00647 87 2S -0.00511 -0.08851 -0.03547 -0.01937 -0.05900 88 3PX -0.20033 0.11917 -0.03039 0.13104 0.25231 89 3PY -0.11366 -0.11642 -0.05012 0.17017 0.07678 90 3PZ -0.05476 0.09684 0.27945 -0.00604 0.04041 66 67 68 69 70 V V V V V Eigenvalues -- 2.37381 2.40067 2.41938 2.45091 2.47826 1 1 C 1S 0.05776 0.00294 -0.04522 0.00220 -0.01433 2 2S 0.25249 0.06611 -0.23058 0.05493 0.13864 3 2PX 0.23470 0.01440 -0.18066 0.07427 0.17864 4 2PY 0.07919 -0.01007 -0.01913 0.02781 -0.34692 5 2PZ -0.00824 -0.07522 0.08811 -0.05550 0.09913 6 3S -2.32206 -0.50995 1.71333 -0.45006 0.72228 7 3PX 1.73977 -0.27886 -1.69169 -0.30510 2.20052 8 3PY 0.30964 0.27993 0.15870 0.26752 -1.51079 9 3PZ -0.44325 -0.20949 0.39983 -0.02970 -0.03156 10 4XX -0.36620 0.00674 0.33495 0.11974 -0.06083 11 4YY 0.19859 -0.16259 0.01855 0.04898 0.26340 12 4ZZ 0.19872 0.11805 -0.40787 -0.15307 -0.21569 13 4XY -0.11187 -0.12699 0.22274 -0.05763 -0.20920 14 4XZ 0.25155 0.00659 -0.10939 0.23883 0.11703 15 4YZ 0.33796 -0.12527 -0.05160 0.13962 -0.16192 16 2 C 1S -0.00406 -0.01135 -0.00295 -0.01230 0.04998 17 2S -0.03658 -0.09163 -0.02228 -0.08927 0.13523 18 2PX -0.06195 -0.03644 0.05883 -0.05024 0.25132 19 2PY 0.04000 -0.03281 0.03200 -0.06405 -0.23312 20 2PZ 0.05284 -0.04512 0.02367 0.03221 0.03839 21 3S 0.18533 0.66227 0.36704 0.60777 -2.66641 22 3PX -0.46204 -0.27120 0.17697 -0.15328 0.72212 23 3PY -0.41808 0.11989 0.51856 0.14716 -1.33534 24 3PZ 0.31872 -0.05493 -0.23441 -0.07267 0.49401 25 4XX 0.16482 0.05406 0.03682 0.19552 -0.21030 26 4YY -0.15851 -0.02696 0.07762 -0.00781 -0.12626 27 4ZZ -0.07905 -0.07093 -0.04483 -0.27370 0.36724 28 4XY -0.07165 -0.17025 0.10708 0.02221 0.36978 29 4XZ 0.10191 -0.19827 0.22775 0.16267 0.02476 30 4YZ 0.01470 0.10737 -0.11439 0.16171 0.23159 31 3 H 1S -0.00023 0.02766 -0.00292 0.04086 0.05184 32 2S -0.41919 -0.13653 0.29716 -0.09857 -0.27237 33 3PX 0.04253 0.12655 0.02228 0.11916 -0.24244 34 3PY -0.09012 -0.02502 0.00481 0.04690 0.09072 35 3PZ -0.09740 0.13658 -0.01236 0.34234 0.01723 36 4 H 1S 0.00563 -0.07155 -0.04146 -0.08896 0.18809 37 2S 0.22241 0.11846 -0.11635 0.08797 -0.13892 38 3PX -0.20275 -0.01118 0.04511 -0.17424 0.08756 39 3PY 0.09694 0.30938 -0.25571 0.07710 0.06552 40 3PZ -0.28012 0.32402 -0.33413 -0.26000 -0.11662 41 5 C 1S -0.05777 0.00294 0.04521 0.00216 0.01435 42 2S -0.25254 0.06622 0.23050 0.05497 -0.13860 43 2PX 0.23476 -0.01450 -0.18071 -0.07415 0.17875 44 2PY -0.07922 -0.01020 0.01905 0.02760 0.34707 45 2PZ -0.00825 0.07516 0.08810 0.05547 0.09924 46 3S 2.32249 -0.50985 -1.71247 -0.44884 -0.72393 47 3PX 1.73950 0.27761 -1.69199 0.30481 2.20136 48 3PY -0.30981 0.27920 -0.15913 0.26664 1.51159 49 3PZ -0.44336 0.20954 0.39973 0.02954 -0.03131 50 4XX 0.36609 0.00665 -0.33493 0.11994 0.06084 51 4YY -0.19864 -0.16241 -0.01849 0.04898 -0.26359 52 4ZZ -0.19856 0.11792 0.40780 -0.15334 0.21585 53 4XY -0.11184 0.12710 0.22288 0.05762 -0.20937 54 4XZ -0.25168 0.00672 0.10944 0.23866 -0.11688 55 4YZ 0.33811 0.12523 -0.05158 -0.13940 -0.16197 56 6 C 1S 0.00407 -0.01132 0.00296 -0.01227 -0.05001 57 2S 0.03665 -0.09160 0.02231 -0.08920 -0.13532 58 2PX -0.06198 0.03631 0.05873 0.05008 0.25156 59 2PY -0.04000 -0.03292 -0.03210 -0.06417 0.23324 60 2PZ 0.05287 0.04509 0.02365 -0.03218 0.03842 61 3S -0.18580 0.66100 -0.36792 0.60643 2.66825 62 3PX -0.46217 0.27093 0.17665 0.15280 0.72281 63 3PY 0.41800 0.11919 -0.51897 0.14675 1.33602 64 3PZ 0.31882 0.05463 -0.23450 0.07259 0.49418 65 4XX -0.16501 0.05397 -0.03689 0.19531 0.21052 66 4YY 0.15863 -0.02695 -0.07765 -0.00761 0.12632 67 4ZZ 0.07915 -0.07084 0.04494 -0.27359 -0.36759 68 4XY -0.07164 0.17007 0.10700 -0.02246 0.37003 69 4XZ -0.10202 -0.19827 -0.22781 0.16252 -0.02477 70 4YZ 0.01476 -0.10750 -0.11445 -0.16191 0.23157 71 7 H 1S -0.00557 -0.07143 0.04151 -0.08886 -0.18821 72 2S -0.22252 0.11842 0.11631 0.08781 0.13905 73 3PX -0.20292 0.01119 0.04510 0.17406 0.08768 74 3PY -0.09693 0.30942 0.25580 0.07704 -0.06546 75 3PZ -0.28043 -0.32391 -0.33417 0.25983 -0.11669 76 8 H 1S 0.00019 0.02766 0.00293 0.04087 -0.05184 77 2S 0.41932 -0.13667 -0.29720 -0.09846 0.27236 78 3PX 0.04263 -0.12644 0.02233 -0.11907 -0.24265 79 3PY 0.09020 -0.02489 -0.00477 0.04712 -0.09069 80 3PZ -0.09733 -0.13666 -0.01243 -0.34254 0.01704 81 9 H 1S 0.11477 0.03398 -0.12602 0.07839 -0.00329 82 2S -0.32162 -0.09270 0.21358 -0.12678 0.18054 83 3PX -0.16299 0.34791 0.05685 0.31409 -0.44863 84 3PY 0.01456 0.07755 -0.30897 -0.12937 0.01194 85 3PZ -0.36285 0.37471 -0.30724 -0.29936 0.05515 86 10 H 1S -0.11485 0.03397 0.12601 0.07834 0.00334 87 2S 0.32163 -0.09266 -0.21346 -0.12655 -0.18079 88 3PX -0.16283 -0.34769 0.05688 -0.31390 -0.44900 89 3PY -0.01434 0.07759 0.30897 -0.12933 -0.01189 90 3PZ -0.36308 -0.37451 -0.30729 0.29914 0.05515 71 72 73 74 75 V V V V V Eigenvalues -- 2.52863 2.54849 2.64983 2.65149 2.67007 1 1 C 1S -0.04551 0.02046 0.00051 -0.01413 -0.00917 2 2S -0.17115 0.05185 -0.03317 -0.01270 0.00235 3 2PX 0.29473 -0.02267 -0.05769 0.10566 0.09761 4 2PY -0.27450 0.00887 -0.05621 -0.00476 0.06027 5 2PZ 0.02858 -0.08054 0.00047 0.02943 -0.05160 6 3S 2.30838 -0.88013 -0.08504 0.59540 0.38398 7 3PX 0.79139 0.38442 -0.21853 0.31217 0.19412 8 3PY -0.98985 0.22705 0.25218 -0.06274 0.03550 9 3PZ 0.43104 -0.16217 0.02139 -0.09011 0.01528 10 4XX 0.13127 -0.12300 0.04325 0.23060 0.25747 11 4YY 0.29014 0.08488 0.23275 -0.33753 0.04495 12 4ZZ -0.36610 0.04689 -0.30783 0.05223 -0.28033 13 4XY -0.43346 0.04423 0.14332 -0.10876 0.05053 14 4XZ -0.05661 -0.14395 -0.08051 0.15453 0.30541 15 4YZ -0.17603 0.18114 0.30259 -0.33547 0.10811 16 2 C 1S 0.04980 -0.00354 -0.00228 0.00979 0.00330 17 2S 0.04121 -0.00654 -0.02326 -0.02260 -0.01200 18 2PX 0.30271 -0.04475 0.00668 -0.03000 -0.06120 19 2PY -0.37040 0.07107 0.04507 -0.15146 -0.12199 20 2PZ 0.09557 -0.02371 0.01185 0.03520 0.06008 21 3S -2.22010 0.27681 0.31369 -0.38908 -0.19305 22 3PX 0.79775 -0.25797 -0.12186 -0.09895 -0.10277 23 3PY -1.00858 -0.01064 0.10734 -0.33787 -0.23331 24 3PZ 0.13794 -0.01047 -0.08062 0.20474 0.08134 25 4XX -0.14604 0.04053 -0.13518 0.22842 0.00649 26 4YY -0.08289 0.36847 0.09259 -0.30412 -0.29791 27 4ZZ 0.27612 -0.38718 0.07950 0.11502 0.28212 28 4XY 0.34897 0.06583 -0.19054 0.09581 -0.16367 29 4XZ -0.06937 0.02300 -0.41765 0.33907 -0.22200 30 4YZ 0.36152 0.35992 0.09237 -0.14611 -0.12887 31 3 H 1S 0.06365 -0.02209 -0.01256 0.00116 0.00033 32 2S -0.09525 -0.06926 0.01724 -0.24411 -0.18840 33 3PX -0.17369 0.14864 0.00799 -0.00254 -0.04227 34 3PY 0.06148 0.23233 -0.02471 -0.21791 -0.27500 35 3PZ 0.23522 0.54936 -0.06071 -0.06967 -0.25174 36 4 H 1S 0.08682 0.01777 -0.00938 0.01788 0.00714 37 2S -0.16180 0.06851 0.00768 0.17799 0.15612 38 3PX 0.10265 -0.01879 0.11134 -0.16816 -0.08079 39 3PY 0.22053 -0.05480 0.15284 0.02929 0.23465 40 3PZ 0.00781 -0.04515 0.40523 -0.33828 0.23181 41 5 C 1S -0.04549 -0.02049 -0.00054 -0.01412 -0.00917 42 2S -0.17125 -0.05194 0.03311 -0.01276 0.00241 43 2PX -0.29461 -0.02293 -0.05802 -0.10547 -0.09766 44 2PY -0.27432 -0.00913 0.05613 -0.00502 0.06036 45 2PZ -0.02845 -0.08053 0.00037 -0.02948 0.05160 46 3S 2.30739 0.88160 0.08690 0.59511 0.38396 47 3PX -0.79072 0.38401 -0.21967 -0.31114 -0.19415 48 3PY -0.98901 -0.22770 -0.25237 -0.06167 0.03529 49 3PZ -0.43093 -0.16249 0.02179 0.09004 -0.01526 50 4XX 0.13123 0.12305 -0.04257 0.23089 0.25745 51 4YY 0.29014 -0.08455 -0.23414 -0.33684 0.04463 52 4ZZ -0.36603 -0.04720 0.30840 0.05119 -0.27992 53 4XY 0.43326 0.04462 0.14371 0.10817 -0.05050 54 4XZ -0.05682 0.14377 0.08049 0.15426 0.30550 55 4YZ 0.17568 0.18116 0.30368 0.33444 -0.10764 56 6 C 1S 0.04977 0.00358 0.00232 0.00979 0.00331 57 2S 0.04118 0.00654 0.02322 -0.02270 -0.01197 58 2PX -0.30259 -0.04501 0.00690 0.03001 0.06116 59 2PY -0.37018 -0.07134 -0.04552 -0.15129 -0.12197 60 2PZ -0.09553 -0.02377 0.01174 -0.03524 -0.06003 61 3S -2.21871 -0.27826 -0.31513 -0.38788 -0.19327 62 3PX -0.79729 -0.25858 -0.12136 0.09939 0.10266 63 3PY -1.00792 0.01002 -0.10842 -0.33739 -0.23329 64 3PZ -0.13764 -0.01046 -0.08133 -0.20442 -0.08138 65 4XX -0.14595 -0.04066 0.13614 0.22797 0.00666 66 4YY -0.08243 -0.36839 -0.09324 -0.30396 -0.29817 67 4ZZ 0.27556 0.38725 -0.07957 0.11551 0.28221 68 4XY -0.34889 0.06548 -0.19121 -0.09524 0.16347 69 4XZ -0.06931 -0.02304 0.41895 0.33752 -0.22149 70 4YZ -0.36167 0.35936 0.09248 0.14588 0.12912 71 7 H 1S 0.08676 -0.01772 0.00943 0.01783 0.00715 72 2S -0.16168 -0.06867 -0.00691 0.17807 0.15609 73 3PX -0.10257 -0.01889 0.11202 0.16779 0.08086 74 3PY 0.22041 0.05499 -0.15304 0.02974 0.23442 75 3PZ -0.00773 -0.04519 0.40657 0.33673 -0.23140 76 8 H 1S 0.06361 0.02212 0.01254 0.00110 0.00033 77 2S -0.09518 0.06927 -0.01804 -0.24399 -0.18830 78 3PX 0.17345 0.14872 0.00771 0.00244 0.04224 79 3PY 0.06165 -0.23219 0.02412 -0.21812 -0.27503 80 3PZ -0.23570 0.54887 -0.06102 0.07006 0.25185 81 9 H 1S -0.06973 0.00327 -0.02401 -0.03284 -0.02290 82 2S 0.16334 -0.07224 0.01959 -0.11532 -0.16584 83 3PX -0.19909 -0.09979 -0.12748 -0.09709 -0.04799 84 3PY 0.04935 0.01353 -0.23354 0.21577 0.06242 85 3PZ -0.02042 -0.01984 -0.31299 0.26362 -0.33656 86 10 H 1S -0.06971 -0.00332 0.02390 -0.03294 -0.02287 87 2S 0.16328 0.07237 -0.01994 -0.11524 -0.16582 88 3PX 0.19903 -0.09980 -0.12694 0.09755 0.04785 89 3PY 0.04922 -0.01354 0.23447 0.21496 0.06269 90 3PZ 0.02059 -0.01981 -0.31427 -0.26256 0.33613 76 77 78 79 80 V V V V V Eigenvalues -- 2.71251 2.80520 2.84644 3.00685 3.13727 1 1 C 1S -0.01415 0.07742 0.06037 -0.01026 -0.04825 2 2S -0.00329 0.14497 -0.31458 0.36563 0.22171 3 2PX -0.05098 0.04951 0.03987 0.18500 0.29091 4 2PY -0.10772 -0.10768 -0.05071 -0.26484 -0.13309 5 2PZ 0.06930 0.03135 0.00861 0.05969 0.01001 6 3S 0.02570 -2.48546 -0.83335 -0.42775 0.83048 7 3PX -0.21772 0.80491 -0.28443 -0.18651 -0.76165 8 3PY -0.18577 0.49785 0.10723 0.11945 0.23001 9 3PZ 0.10161 -0.31085 0.04931 -0.05505 0.11060 10 4XX -0.13034 -0.08785 -0.52591 -0.00732 -0.26222 11 4YY 0.12770 -0.04051 0.22164 0.15129 0.32399 12 4ZZ -0.10135 0.39151 0.36791 -0.13068 -0.27656 13 4XY -0.16940 0.40351 0.06541 -0.26622 -0.51721 14 4XZ 0.37825 0.10250 0.22196 0.21911 0.06826 15 4YZ -0.22442 0.07113 0.04071 -0.15515 -0.11402 16 2 C 1S -0.00760 0.01528 -0.02677 0.04804 0.05290 17 2S -0.05917 -0.03318 0.02507 -0.44519 -0.57426 18 2PX 0.21693 -0.10860 0.12788 0.14488 0.17710 19 2PY -0.00998 0.23700 0.27614 -0.07479 -0.04138 20 2PZ -0.06560 -0.07915 -0.13735 -0.02040 0.00217 21 3S 0.10491 0.44067 0.65169 -0.09634 -0.15987 22 3PX 0.42714 -0.53768 0.14201 -0.17558 0.00249 23 3PY 0.05846 0.26688 0.35476 0.37221 0.44068 24 3PZ -0.10147 -0.05356 -0.20726 -0.09825 -0.20225 25 4XX -0.17937 0.08764 -0.15452 0.06536 -0.02100 26 4YY -0.07501 -0.05689 0.11619 -0.23229 -0.13499 27 4ZZ 0.12848 0.14111 -0.15036 0.34456 0.28700 28 4XY -0.08099 0.22149 -0.25329 0.54216 0.35090 29 4XZ 0.15683 -0.04596 0.12527 -0.13785 -0.08690 30 4YZ -0.20970 -0.09820 -0.11840 0.08888 0.23745 31 3 H 1S 0.05167 -0.03477 0.07485 0.08138 0.18552 32 2S 0.14655 0.12297 0.28998 0.29519 0.45045 33 3PX -0.30236 0.35323 -0.16467 0.44961 0.32287 34 3PY 0.20922 -0.00402 0.40572 0.08726 0.31224 35 3PZ -0.22447 -0.13238 -0.14356 -0.16271 -0.17099 36 4 H 1S -0.01452 0.02454 -0.03724 0.00441 0.04579 37 2S -0.36770 0.17641 -0.31748 0.18152 0.11727 38 3PX 0.17150 0.01240 0.18624 -0.08836 -0.18037 39 3PY 0.06400 -0.39699 0.01058 -0.40348 -0.23865 40 3PZ -0.09897 0.15786 -0.04414 0.17390 0.14982 41 5 C 1S -0.01412 -0.07743 -0.06038 -0.01029 0.04823 42 2S -0.00327 -0.14509 0.31457 0.36566 -0.22152 43 2PX 0.05093 0.04952 0.03990 -0.18495 0.29091 44 2PY -0.10770 0.10770 0.05070 -0.26480 0.13329 45 2PZ -0.06936 0.03134 0.00863 -0.05967 0.01005 46 3S 0.02475 2.48587 0.83357 -0.42707 -0.83042 47 3PX 0.21771 0.80483 -0.28440 0.18680 -0.76173 48 3PY -0.18567 -0.49796 -0.10734 0.11941 -0.22986 49 3PZ -0.10155 -0.31093 0.04929 0.05497 0.11075 50 4XX -0.13048 0.08794 0.52579 -0.00721 0.26208 51 4YY 0.12745 0.04039 -0.22152 0.15121 -0.32386 52 4ZZ -0.10091 -0.39158 -0.36794 -0.13085 0.27657 53 4XY 0.16933 0.40357 0.06548 0.26632 -0.51738 54 4XZ 0.37846 -0.10231 -0.22194 0.21903 -0.06834 55 4YZ 0.22463 0.07123 0.04078 0.15512 -0.11385 56 6 C 1S -0.00761 -0.01528 0.02677 0.04803 -0.05291 57 2S -0.05918 0.03326 -0.02504 -0.44520 0.57436 58 2PX -0.21689 -0.10867 0.12775 -0.14485 0.17698 59 2PY -0.00982 -0.23705 -0.27616 -0.07487 0.04142 60 2PZ 0.06571 -0.07916 -0.13736 0.02039 0.00217 61 3S 0.10531 -0.44080 -0.65179 -0.09636 0.16007 62 3PX -0.42710 -0.53794 0.14175 0.17556 0.00247 63 3PY 0.05882 -0.26701 -0.35484 0.37213 -0.44067 64 3PZ 0.10160 -0.05354 -0.20726 0.09824 -0.20230 65 4XX -0.17923 -0.08761 0.15437 0.06522 0.02119 66 4YY -0.07511 0.05675 -0.11618 -0.23214 0.13489 67 4ZZ 0.12841 -0.14106 0.15045 0.34451 -0.28705 68 4XY 0.08086 0.22166 -0.25321 -0.54211 0.35093 69 4XZ 0.15729 0.04613 -0.12531 -0.13784 0.08686 70 4YZ 0.20992 -0.09803 -0.11834 -0.08889 0.23750 71 7 H 1S -0.01454 -0.02455 0.03722 0.00442 -0.04591 72 2S -0.36777 -0.17655 0.31731 0.18153 -0.11735 73 3PX -0.17146 0.01240 0.18614 0.08838 -0.18059 74 3PY 0.06373 0.39715 -0.01050 -0.40336 0.23865 75 3PZ 0.09925 0.15799 -0.04414 -0.17388 0.14987 76 8 H 1S 0.05167 0.03479 -0.07482 0.08136 -0.18556 77 2S 0.14675 -0.12304 -0.28995 0.29512 -0.45049 78 3PX 0.30236 0.35347 -0.16457 -0.44950 0.32285 79 3PY 0.20931 0.00395 -0.40562 0.08724 -0.31228 80 3PZ 0.22457 -0.13231 -0.14350 0.16270 -0.17107 81 9 H 1S 0.04830 0.05163 0.08211 0.02000 -0.08110 82 2S 0.18093 -0.03370 0.27506 -0.00324 -0.11242 83 3PX 0.32021 -0.33524 0.09654 0.17200 0.37708 84 3PY -0.29502 0.01084 -0.37870 -0.03763 -0.01383 85 3PZ 0.08098 0.06903 0.14883 0.00272 -0.10128 86 10 H 1S 0.04833 -0.05165 -0.08211 0.01995 0.08091 87 2S 0.18101 0.03372 -0.27502 -0.00326 0.11221 88 3PX -0.32033 -0.33525 0.09644 -0.17208 0.37691 89 3PY -0.29492 -0.01088 0.37860 -0.03760 0.01414 90 3PZ -0.08130 0.06905 0.14888 -0.00268 -0.10120 81 82 83 84 85 V V V V V Eigenvalues -- 3.24532 3.26462 3.38395 3.43604 3.61798 1 1 C 1S -0.02931 -0.00163 0.05825 0.05970 0.05419 2 2S 0.40561 0.23473 -0.11122 -0.14560 -0.38945 3 2PX 0.08114 0.25736 -0.06276 0.07688 0.07463 4 2PY 0.24849 0.20726 -0.36173 -0.35956 -0.13275 5 2PZ -0.12061 -0.13997 0.15321 0.14246 0.02963 6 3S -0.11684 -0.32941 -0.87950 -0.88929 -0.35258 7 3PX -0.02681 0.15261 -0.23108 -0.30527 -0.18573 8 3PY 0.42419 0.41816 0.00575 0.22315 -0.17266 9 3PZ -0.23713 -0.13880 0.03035 0.00858 0.10276 10 4XX -0.20082 -0.31611 0.15079 0.03383 0.42870 11 4YY 0.20677 0.36325 -0.06508 0.14373 -0.17382 12 4ZZ -0.06642 0.01004 0.18403 0.21275 0.14433 13 4XY 0.18482 0.15081 -0.25187 -0.49225 -0.12888 14 4XZ -0.05428 -0.00759 0.19919 0.17874 0.06890 15 4YZ -0.27304 -0.18831 0.24613 0.18177 0.27939 16 2 C 1S -0.04747 -0.04345 -0.07530 -0.07086 -0.01756 17 2S 0.25842 0.32107 0.33155 0.22446 0.07812 18 2PX 0.34625 0.42079 0.04594 0.06159 0.42741 19 2PY -0.09199 -0.02376 -0.39673 -0.47264 0.24484 20 2PZ -0.03680 -0.07386 0.15593 0.18861 -0.18741 21 3S 0.84977 0.68304 0.99042 1.11960 0.16540 22 3PX -0.07890 0.19425 -0.12547 -0.18812 0.32177 23 3PY 0.08106 0.07038 0.03761 0.10319 0.25282 24 3PZ -0.00490 -0.07068 0.01353 -0.01108 -0.16350 25 4XX 0.30771 0.33790 -0.09112 -0.19260 0.71192 26 4YY -0.10637 -0.20816 0.02273 0.03326 -0.66916 27 4ZZ -0.21994 -0.20822 -0.27078 -0.23710 -0.18775 28 4XY 0.17134 0.14502 0.37242 0.49772 -0.21606 29 4XZ -0.18343 -0.22454 -0.24659 -0.24434 -0.11127 30 4YZ -0.14037 -0.05312 -0.30538 -0.27135 0.31771 31 3 H 1S -0.16261 -0.02819 -0.43509 -0.44163 0.45654 32 2S -0.11561 -0.04664 -0.31868 -0.30815 0.24857 33 3PX -0.02670 -0.00021 -0.07815 -0.05314 0.24388 34 3PY -0.22713 -0.08627 -0.63370 -0.61522 0.44749 35 3PZ 0.09667 0.03725 0.26761 0.28291 -0.24142 36 4 H 1S -0.37359 -0.44450 -0.13879 -0.08313 -0.51467 37 2S -0.25112 -0.41680 -0.12929 -0.09000 -0.30947 38 3PX 0.65888 0.76123 0.22578 0.12693 0.61828 39 3PY -0.08533 -0.08062 -0.10583 -0.15778 0.07050 40 3PZ -0.11131 -0.10767 0.00721 0.03607 -0.14652 41 5 C 1S -0.02934 0.00161 0.05830 -0.05965 0.05419 42 2S 0.40592 -0.23443 -0.11135 0.14540 -0.38950 43 2PX -0.08136 0.25728 0.06275 0.07701 -0.07458 44 2PY 0.24862 -0.20704 -0.36196 0.35926 -0.13277 45 2PZ 0.12074 -0.13991 -0.15334 0.14234 -0.02965 46 3S -0.11665 0.32954 -0.88017 0.88876 -0.35245 47 3PX 0.02687 0.15249 0.23128 -0.30517 0.18579 48 3PY 0.42451 -0.41788 0.00593 -0.22325 -0.17274 49 3PZ 0.23723 -0.13865 -0.03039 0.00853 -0.10283 50 4XX -0.20124 0.31598 0.15101 -0.03376 0.42884 51 4YY 0.20705 -0.36311 -0.06510 -0.14376 -0.17389 52 4ZZ -0.06650 -0.01017 0.18412 -0.21251 0.14431 53 4XY -0.18462 0.15058 0.25201 -0.49199 0.12875 54 4XZ -0.05424 0.00750 0.19926 -0.17863 0.06884 55 4YZ 0.27331 -0.18820 -0.24634 0.18164 -0.27943 56 6 C 1S -0.04746 0.04343 -0.07535 0.07082 -0.01754 57 2S 0.25827 -0.32092 0.33172 -0.22432 0.07798 58 2PX -0.34656 0.42066 -0.04595 0.06171 -0.42726 59 2PY -0.09185 0.02366 -0.39701 0.47238 0.24492 60 2PZ 0.03689 -0.07386 -0.15610 0.18853 0.18744 61 3S 0.84986 -0.68267 0.99122 -1.11922 0.16522 62 3PX 0.07878 0.19435 0.12563 -0.18803 -0.32175 63 3PY 0.08125 -0.07045 0.03768 -0.10324 0.25285 64 3PZ 0.00498 -0.07072 -0.01354 -0.01108 0.16354 65 4XX 0.30790 -0.33778 -0.09131 0.19250 0.71193 66 4YY -0.10659 0.20819 0.02279 -0.03318 -0.66907 67 4ZZ -0.21987 0.20812 -0.27085 0.23692 -0.18770 68 4XY -0.17151 0.14505 -0.37262 0.49743 0.21594 69 4XZ -0.18350 0.22445 -0.24673 0.24425 -0.11126 70 4YZ 0.14027 -0.05306 0.30569 -0.27127 -0.31778 71 7 H 1S -0.37377 0.44435 -0.13884 0.08318 -0.51456 72 2S -0.25128 0.41673 -0.12932 0.09000 -0.30941 73 3PX -0.65919 0.76097 -0.22585 0.12701 -0.61813 74 3PY -0.08536 0.08051 -0.10586 0.15771 0.07060 75 3PZ 0.11135 -0.10765 -0.00724 0.03604 0.14651 76 8 H 1S -0.16242 0.02806 -0.43541 0.44136 0.45658 77 2S -0.11538 0.04651 -0.31890 0.30794 0.24861 78 3PX 0.02650 -0.00012 0.07813 -0.05299 -0.24382 79 3PY -0.22684 0.08610 -0.63413 0.61482 0.44752 80 3PZ -0.09657 0.03719 -0.26789 0.28282 0.24151 81 9 H 1S -0.37131 -0.33486 0.36476 0.29115 0.28011 82 2S -0.38503 -0.32238 0.32227 0.21631 0.22391 83 3PX 0.28418 0.21142 -0.12598 0.05770 -0.22626 84 3PY 0.53766 0.46051 -0.51603 -0.46262 -0.26157 85 3PZ -0.23942 -0.26174 0.21566 0.18222 0.12766 86 10 H 1S -0.37158 0.33458 0.36496 -0.29080 0.28015 87 2S -0.38534 0.32207 0.32244 -0.21600 0.22397 88 3PX -0.28434 0.21112 0.12592 0.05793 0.22623 89 3PY 0.53802 -0.46014 -0.51636 0.46214 -0.26163 90 3PZ 0.23971 -0.26161 -0.21586 0.18204 -0.12776 86 87 88 89 90 V V V V V Eigenvalues -- 3.80348 4.16664 4.23787 4.40382 4.61190 1 1 C 1S -0.01341 -0.27751 0.19251 0.19271 0.26423 2 2S 0.02596 1.71930 -1.21921 -1.02621 -1.68264 3 2PX 0.14018 -0.01836 -0.14260 0.20628 0.04466 4 2PY 0.20930 -0.10657 0.11346 -0.12012 -0.07659 5 2PZ -0.12920 0.04723 -0.02269 0.00385 0.02647 6 3S 0.11810 0.82866 -0.71789 -1.03201 -1.47293 7 3PX 0.27578 0.01396 0.35662 -0.09698 0.08065 8 3PY 0.19198 -0.23321 0.02310 0.30960 0.21585 9 3PZ -0.13410 0.16694 -0.04122 -0.14173 -0.08034 10 4XX -0.58182 -0.92807 0.82168 0.72262 1.42114 11 4YY 0.49837 -1.18731 0.71529 1.01845 1.33854 12 4ZZ 0.00495 -1.08392 0.75681 0.72815 0.98639 13 4XY 0.41376 -0.08302 0.03905 -0.09257 -0.10589 14 4XZ 0.02312 -0.01646 -0.05398 0.03193 -0.08725 15 4YZ -0.31513 0.10267 -0.00327 -0.19440 -0.13932 16 2 C 1S 0.01954 -0.17539 0.27261 -0.27270 -0.17680 17 2S -0.05881 1.30264 -1.73591 1.60148 1.08188 18 2PX -0.35797 -0.10765 0.07681 0.04614 0.08551 19 2PY -0.13664 0.14588 -0.10651 -0.07674 -0.10720 20 2PZ 0.12953 -0.02573 0.02949 0.00932 0.03609 21 3S -0.16031 0.00921 -0.75208 1.41957 0.95610 22 3PX -0.29601 0.34390 0.08666 -0.29492 -0.10580 23 3PY -0.21348 -0.08889 -0.10126 0.14291 0.12408 24 3PZ 0.14907 -0.07596 0.01102 0.02402 -0.04721 25 4XX -0.69141 -0.72042 1.21531 -1.34906 -0.94881 26 4YY 0.70738 -0.78716 1.09759 -1.25761 -0.98237 27 4ZZ 0.18456 -0.69217 1.04694 -0.99582 -0.64240 28 4XY 0.14125 -0.08175 0.03385 0.12745 0.11680 29 4XZ 0.10493 0.04824 -0.05899 0.04656 0.03478 30 4YZ -0.33783 0.08459 -0.04734 0.11201 0.18290 31 3 H 1S -0.41921 0.21872 -0.16322 0.16898 0.19114 32 2S -0.18822 -0.04169 0.08906 -0.22644 -0.09230 33 3PX -0.25207 0.05373 -0.08865 0.08924 0.07630 34 3PY -0.36141 0.13518 -0.14373 0.16978 0.19104 35 3PZ 0.19561 -0.06153 0.08059 -0.09364 -0.09125 36 4 H 1S 0.47056 0.09383 -0.22470 0.25242 0.16809 37 2S 0.25873 -0.24326 0.09675 -0.08363 -0.10560 38 3PX -0.51424 -0.07609 0.20911 -0.26510 -0.19842 39 3PY -0.06832 0.00029 0.03799 -0.04188 -0.00928 40 3PZ 0.13755 0.02333 -0.05544 0.06448 0.04762 41 5 C 1S 0.01341 -0.27748 -0.19254 0.19271 -0.26425 42 2S -0.02597 1.71910 1.21937 -1.02623 1.68271 43 2PX 0.14011 0.01837 -0.14262 -0.20627 0.04466 44 2PY -0.20930 -0.10655 -0.11348 -0.12012 0.07661 45 2PZ -0.12922 -0.04724 -0.02270 -0.00383 0.02644 46 3S -0.11806 0.82840 0.71796 -1.03197 1.47305 47 3PX 0.27575 -0.01407 0.35663 0.09703 0.08062 48 3PY -0.19204 -0.23317 -0.02313 0.30954 -0.21593 49 3PZ -0.13417 -0.16689 -0.04123 0.14169 -0.08038 50 4XX 0.58187 -0.92788 -0.82174 0.72264 -1.42118 51 4YY -0.49837 -1.18720 -0.71542 1.01844 -1.33860 52 4ZZ -0.00498 -1.08382 -0.75692 0.72817 -0.98645 53 4XY 0.41372 0.08296 0.03905 0.09267 -0.10595 54 4XZ -0.02318 -0.01649 0.05396 0.03193 0.08723 55 4YZ -0.31521 -0.10271 -0.00331 0.19438 -0.13934 56 6 C 1S -0.01953 -0.17536 -0.27264 -0.27269 0.17680 57 2S 0.05865 1.30246 1.73617 1.60139 -1.08184 58 2PX -0.35793 0.10765 0.07683 -0.04619 0.08555 59 2PY 0.13667 0.14587 0.10653 -0.07677 0.10723 60 2PZ 0.12955 0.02574 0.02952 -0.00929 0.03606 61 3S 0.16017 0.00918 0.75214 1.41949 -0.95624 62 3PX -0.29601 -0.34386 0.08660 0.29487 -0.10589 63 3PY 0.21351 -0.08886 0.10124 0.14290 -0.12411 64 3PZ 0.14911 0.07597 0.01101 -0.02404 -0.04718 65 4XX 0.69148 -0.72024 -1.21543 -1.34897 0.94880 66 4YY -0.70733 -0.78707 -1.09775 -1.25755 0.98238 67 4ZZ -0.18452 -0.69208 -1.04709 -0.99579 0.64242 68 4XY 0.14108 0.08176 0.03388 -0.12745 0.11682 69 4XZ -0.10499 0.04823 0.05900 0.04656 -0.03478 70 4YZ -0.33790 -0.08464 -0.04740 -0.11203 0.18291 71 7 H 1S -0.47051 0.09378 0.22469 0.25237 -0.16806 72 2S -0.25871 -0.24323 -0.09679 -0.08364 0.10556 73 3PX -0.51419 0.07605 0.20911 0.26506 -0.19841 74 3PY 0.06840 0.00029 -0.03801 -0.04190 0.00931 75 3PZ 0.13754 -0.02332 -0.05544 -0.06447 0.04762 76 8 H 1S 0.41924 0.21874 0.16328 0.16898 -0.19114 77 2S 0.18826 -0.04169 -0.08910 -0.22641 0.09233 78 3PX -0.25204 -0.05371 -0.08864 -0.08921 0.07628 79 3PY 0.36143 0.13518 0.14376 0.16979 -0.19103 80 3PZ 0.19570 0.06156 0.08063 0.09367 -0.09129 81 9 H 1S -0.42037 0.25388 -0.10679 -0.21687 -0.21179 82 2S -0.22754 -0.06951 0.06100 0.01824 0.07440 83 3PX 0.21279 -0.10163 0.03809 0.09268 0.09850 84 3PY 0.37750 -0.17310 0.07737 0.20079 0.22771 85 3PZ -0.22124 0.07681 -0.04353 -0.08602 -0.12369 86 10 H 1S 0.42038 0.25387 0.10682 -0.21684 0.21179 87 2S 0.22757 -0.06953 -0.06100 0.01829 -0.07435 88 3PX 0.21268 0.10158 0.03811 -0.09263 0.09850 89 3PY -0.37755 -0.17309 -0.07740 0.20076 -0.22771 90 3PZ -0.22132 -0.07684 -0.04356 0.08605 -0.12374 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05318 2 2S -0.06568 0.33233 3 2PX -0.00328 0.00132 0.40853 4 2PY 0.00348 -0.00890 -0.01222 0.40929 5 2PZ -0.00027 0.00211 -0.00698 -0.02769 0.33925 6 3S -0.15541 0.25094 -0.03237 0.01898 -0.01347 7 3PX 0.00511 -0.00834 0.13032 0.01943 0.02444 8 3PY -0.00835 0.02311 0.01800 0.12760 0.03634 9 3PZ 0.00138 -0.00647 0.01491 0.03294 0.19656 10 4XX -0.01618 -0.00489 -0.01408 -0.00190 0.00483 11 4YY -0.01562 -0.00573 0.00952 0.00303 -0.01080 12 4ZZ -0.01205 -0.01437 0.00113 0.00403 0.00401 13 4XY 0.00089 -0.00240 -0.00384 0.01363 -0.00301 14 4XZ 0.00083 -0.00188 0.00624 -0.00197 0.00574 15 4YZ 0.00190 -0.00455 -0.00549 -0.00835 -0.00460 16 2 C 1S 0.02097 -0.04124 -0.05284 0.06913 -0.01629 17 2S -0.04118 0.07285 0.10375 -0.13629 0.03246 18 2PX 0.05400 -0.10873 -0.08652 0.18032 0.01057 19 2PY -0.06621 0.13422 0.17712 -0.12799 0.14447 20 2PZ 0.01616 -0.03417 0.01052 0.14841 0.25194 21 3S -0.01170 0.03877 0.08688 -0.13253 0.02818 22 3PX 0.01021 -0.02909 -0.02127 0.06756 0.02122 23 3PY -0.01273 0.03127 0.07224 -0.02439 0.08348 24 3PZ 0.00343 -0.00821 0.01991 0.09016 0.18307 25 4XX 0.00027 -0.00139 -0.01446 -0.00109 0.00049 26 4YY -0.00203 0.00258 0.00682 0.01097 0.00212 27 4ZZ 0.00233 -0.00498 -0.00458 0.00596 -0.00603 28 4XY 0.00516 -0.01026 -0.00305 0.00907 -0.00459 29 4XZ -0.00164 0.00343 0.00194 -0.00579 -0.00721 30 4YZ 0.00113 -0.00163 -0.00242 0.00045 0.00982 31 3 H 1S 0.01150 -0.02842 -0.00992 0.03697 -0.01307 32 2S 0.01428 -0.03383 0.00377 0.07726 -0.03213 33 3PX 0.00084 -0.00168 -0.00175 0.00326 0.00067 34 3PY -0.00062 0.00128 0.00265 -0.00310 0.00386 35 3PZ 0.00002 -0.00009 0.00077 0.00372 0.00592 36 4 H 1S 0.01251 -0.02785 -0.03558 0.01953 0.00028 37 2S 0.01493 -0.02923 -0.07262 0.02805 0.00532 38 3PX 0.00033 -0.00076 -0.00292 0.00283 0.00093 39 3PY -0.00096 0.00197 0.00377 -0.00188 0.00314 40 3PZ 0.00030 -0.00066 0.00068 0.00337 0.00612 41 5 C 1S 0.01442 -0.02701 0.07063 0.00230 -0.01693 42 2S -0.02701 0.04770 -0.14854 -0.00423 0.03233 43 2PX -0.07063 0.14854 -0.30113 -0.00866 0.07763 44 2PY 0.00230 -0.00424 0.00867 0.00796 -0.00875 45 2PZ 0.01694 -0.03234 0.07765 0.00875 0.05947 46 3S -0.00749 0.02418 -0.13341 -0.02191 0.06993 47 3PX -0.01026 0.03233 -0.09765 0.01047 0.03604 48 3PY 0.00759 -0.01617 -0.01198 0.01929 -0.02239 49 3PZ 0.00510 -0.00954 0.02234 0.01205 0.02339 50 4XX -0.00720 0.01283 -0.00620 -0.00095 0.00549 51 4YY 0.00296 -0.00685 0.01143 0.00042 -0.00337 52 4ZZ 0.00180 -0.00385 0.00509 -0.00008 -0.00485 53 4XY -0.00020 -0.00012 0.00041 0.01190 0.00052 54 4XZ 0.00223 -0.00406 0.00594 0.00038 0.01011 55 4YZ 0.00083 -0.00176 0.00228 -0.00367 0.00009 56 6 C 1S -0.00407 0.00922 -0.01503 -0.00713 0.00009 57 2S 0.00738 -0.01876 0.03452 0.01669 0.00190 58 2PX 0.01327 -0.03418 0.04261 0.01695 -0.00980 59 2PY 0.00467 -0.01389 0.02705 -0.00219 -0.00769 60 2PZ 0.00012 0.00226 -0.00439 0.01507 -0.02422 61 3S 0.01450 -0.02892 0.03543 0.06470 0.00841 62 3PX 0.00946 -0.01831 0.00525 0.00778 -0.02622 63 3PY 0.00355 -0.00657 0.01978 0.00397 -0.00807 64 3PZ -0.00027 0.00134 -0.00197 0.01767 -0.03465 65 4XX -0.00246 0.00543 -0.01248 -0.00204 0.00103 66 4YY 0.00135 -0.00275 0.00531 -0.00010 -0.00113 67 4ZZ -0.00022 0.00024 0.00060 0.00047 0.00054 68 4XY -0.00038 0.00080 -0.00425 -0.00055 -0.00044 69 4XZ 0.00036 -0.00090 0.00149 0.00079 0.00179 70 4YZ 0.00104 -0.00187 0.00366 0.00052 0.00075 71 7 H 1S -0.00911 0.02234 -0.03890 -0.00738 0.00300 72 2S -0.01103 0.02847 -0.07113 -0.02502 -0.01008 73 3PX 0.00027 -0.00040 0.00114 0.00002 -0.00032 74 3PY 0.00014 -0.00043 0.00119 -0.00009 0.00013 75 3PZ 0.00005 -0.00004 0.00000 0.00033 -0.00084 76 8 H 1S 0.00677 -0.01547 0.03016 0.00856 0.00450 77 2S 0.00760 -0.01616 0.04433 -0.00314 -0.02092 78 3PX 0.00001 -0.00028 0.00065 -0.00036 -0.00116 79 3PY 0.00018 -0.00065 0.00137 0.00013 -0.00004 80 3PZ 0.00016 -0.00026 0.00030 0.00063 -0.00064 81 9 H 1S -0.06080 0.11707 0.09264 0.22379 -0.10537 82 2S -0.01653 0.03604 0.09172 0.20475 -0.09913 83 3PX 0.00200 -0.00354 0.00517 -0.00466 0.00255 84 3PY 0.00513 -0.00924 -0.00486 -0.00309 0.00536 85 3PZ -0.00244 0.00437 0.00276 0.00567 0.00502 86 10 H 1S 0.01212 -0.02848 0.04379 -0.01616 -0.00698 87 2S 0.01532 -0.03233 0.08392 -0.03542 -0.02288 88 3PX -0.00087 0.00177 -0.00485 0.00092 0.00234 89 3PY -0.00032 0.00067 -0.00057 -0.00025 -0.00085 90 3PZ 0.00005 -0.00011 0.00078 0.00012 0.00061 6 7 8 9 10 6 3S 0.21193 7 3PX -0.02009 0.04846 8 3PY 0.02155 0.01460 0.05129 9 3PZ -0.00978 0.02329 0.03656 0.12207 10 4XX -0.00242 -0.00328 -0.00191 0.00219 0.00146 11 4YY -0.00390 0.00191 0.00001 -0.00551 -0.00067 12 4ZZ -0.01007 0.00113 0.00103 0.00308 0.00018 13 4XY -0.00010 -0.00025 0.00325 -0.00011 -0.00014 14 4XZ -0.00080 0.00205 0.00007 0.00419 -0.00001 15 4YZ -0.00382 -0.00229 -0.00389 -0.00412 0.00041 16 2 C 1S -0.00798 -0.00761 0.01096 -0.00265 0.00002 17 2S 0.02811 0.02160 -0.02928 0.00723 -0.00112 18 2PX -0.07379 -0.00057 0.03916 0.02535 0.01441 19 2PY 0.08326 0.06838 -0.00664 0.07654 0.00116 20 2PZ -0.01881 0.02659 0.07957 0.17359 -0.00087 21 3S 0.00455 0.01455 -0.02907 0.00449 -0.00129 22 3PX -0.01674 0.00372 0.01727 0.02163 0.00550 23 3PY 0.01604 0.03168 0.00815 0.04972 0.00047 24 3PZ -0.00042 0.02419 0.05217 0.12499 0.00083 25 4XX -0.00029 -0.00392 -0.00144 -0.00070 0.00100 26 4YY 0.00241 0.00244 0.00468 0.00299 -0.00074 27 4ZZ -0.00249 -0.00149 0.00062 -0.00302 -0.00004 28 4XY -0.00716 -0.00078 0.00142 -0.00151 0.00001 29 4XZ 0.00265 -0.00046 -0.00240 -0.00492 -0.00026 30 4YZ -0.00125 0.00051 0.00104 0.00576 0.00045 31 3 H 1S -0.02309 -0.01338 0.01136 -0.00161 -0.00560 32 2S -0.02556 -0.00462 0.02200 -0.00849 -0.00659 33 3PX -0.00106 -0.00034 0.00085 0.00080 0.00018 34 3PY 0.00022 0.00053 -0.00017 0.00211 -0.00018 35 3PZ 0.00032 0.00113 0.00191 0.00409 0.00011 36 4 H 1S -0.02736 -0.00171 -0.00276 0.00029 0.00981 37 2S -0.02281 -0.01166 -0.00070 0.00168 0.00963 38 3PX 0.00036 -0.00083 0.00099 0.00080 -0.00019 39 3PY 0.00117 0.00150 0.00007 0.00182 0.00001 40 3PZ -0.00051 0.00088 0.00181 0.00420 0.00010 41 5 C 1S -0.00749 0.01026 0.00759 -0.00510 -0.00720 42 2S 0.02418 -0.03233 -0.01617 0.00954 0.01283 43 2PX 0.13341 -0.09765 0.01200 0.02233 0.00620 44 2PY -0.02190 -0.01046 0.01929 -0.01205 -0.00095 45 2PZ -0.06995 0.03605 0.02238 0.02339 -0.00549 46 3S 0.00456 -0.02662 -0.01373 0.02959 0.01241 47 3PX 0.02662 -0.02640 0.00737 0.01456 0.00288 48 3PY -0.01372 -0.00737 0.00405 -0.01147 0.00147 49 3PZ -0.02960 0.01456 0.01147 0.00697 -0.00280 50 4XX 0.01241 -0.00288 0.00147 0.00280 -0.00009 51 4YY -0.00829 0.00411 0.00026 -0.00180 -0.00047 52 4ZZ -0.00225 0.00076 -0.00013 -0.00241 -0.00041 53 4XY 0.00178 0.00117 0.00323 0.00225 0.00008 54 4XZ -0.00296 0.00280 0.00116 0.00693 0.00009 55 4YZ -0.00257 0.00078 -0.00129 -0.00013 0.00022 56 6 C 1S 0.00740 -0.00861 0.00005 -0.00418 -0.00078 57 2S -0.01348 0.01680 0.00205 0.01042 0.00162 58 2PX -0.06285 0.04322 -0.01426 0.00055 0.00340 59 2PY 0.02340 0.00783 -0.02331 0.00924 0.00499 60 2PZ -0.00495 0.00092 0.00096 -0.02324 -0.00330 61 3S -0.01829 0.02058 0.01810 0.02004 0.00079 62 3PX -0.02693 0.01022 -0.00752 -0.01457 0.00047 63 3PY 0.01000 0.00424 -0.00676 0.00271 0.00132 64 3PZ -0.00933 0.00145 0.00253 -0.02694 -0.00308 65 4XX 0.00682 -0.00511 -0.00041 -0.00043 0.00016 66 4YY -0.00433 0.00221 -0.00019 -0.00043 0.00004 67 4ZZ -0.00059 0.00022 0.00065 -0.00006 -0.00020 68 4XY 0.00163 -0.00096 -0.00151 -0.00015 0.00046 69 4XZ -0.00176 0.00130 0.00013 0.00099 0.00000 70 4YZ -0.00375 0.00192 0.00055 0.00022 -0.00013 71 7 H 1S 0.04419 -0.02893 0.00612 -0.00099 -0.00105 72 2S 0.04937 -0.04053 -0.00364 -0.01325 -0.00034 73 3PX 0.00026 0.00002 0.00014 -0.00006 -0.00006 74 3PY 0.00028 0.00036 -0.00037 0.00039 0.00007 75 3PZ -0.00056 0.00023 -0.00008 -0.00074 -0.00007 76 8 H 1S -0.04011 0.01790 0.01092 0.00320 -0.00114 77 2S -0.04288 0.01838 0.00463 -0.01418 -0.00240 78 3PX -0.00048 0.00043 -0.00064 -0.00068 0.00001 79 3PY -0.00092 0.00080 -0.00007 0.00032 0.00008 80 3PZ -0.00103 0.00037 0.00028 -0.00056 -0.00011 81 9 H 1S 0.09995 0.03151 0.07260 -0.03278 -0.00833 82 2S 0.03444 0.03294 0.06021 -0.02976 -0.00778 83 3PX -0.00358 0.00176 -0.00120 0.00125 -0.00007 84 3PY -0.00716 -0.00112 -0.00125 0.00274 0.00034 85 3PZ 0.00332 0.00157 0.00297 0.00374 -0.00009 86 10 H 1S -0.05844 0.01515 -0.00136 -0.01199 0.00127 87 2S -0.06075 0.02368 -0.00490 -0.02102 -0.00223 88 3PX 0.00095 -0.00133 0.00070 0.00095 0.00018 89 3PY 0.00186 -0.00067 0.00008 -0.00029 -0.00019 90 3PZ -0.00020 0.00039 0.00031 0.00023 -0.00020 11 12 13 14 15 11 4YY 0.00121 12 4ZZ 0.00036 0.00087 13 4XY 0.00022 0.00025 0.00101 14 4XZ -0.00008 0.00006 -0.00022 0.00073 15 4YZ -0.00016 0.00001 -0.00032 -0.00020 0.00056 16 2 C 1S -0.00205 0.00229 0.00538 -0.00171 0.00101 17 2S 0.00270 -0.00488 -0.01050 0.00366 -0.00151 18 2PX -0.00716 0.00406 0.00259 -0.00147 0.00276 19 2PY -0.01109 -0.00500 -0.00809 0.00506 0.00021 20 2PZ -0.00220 0.00610 0.00447 0.00807 -0.01013 21 3S 0.00258 -0.00337 -0.01055 0.00385 -0.00031 22 3PX -0.00311 0.00110 0.00054 0.00095 0.00011 23 3PY -0.00440 -0.00047 -0.00233 0.00271 -0.00080 24 3PZ -0.00360 0.00327 0.00204 0.00645 -0.00652 25 4XX -0.00077 -0.00004 -0.00001 -0.00033 0.00050 26 4YY 0.00045 0.00014 0.00050 0.00015 -0.00062 27 4ZZ 0.00013 0.00024 0.00048 -0.00022 0.00013 28 4XY 0.00046 0.00044 0.00040 -0.00005 -0.00005 29 4XZ 0.00017 -0.00026 -0.00012 -0.00009 0.00017 30 4YZ -0.00062 0.00017 -0.00003 0.00013 0.00004 31 3 H 1S 0.00915 0.00164 0.00152 0.00117 -0.00465 32 2S 0.00912 0.00246 0.00432 -0.00039 -0.00459 33 3PX 0.00000 0.00006 0.00001 0.00005 -0.00005 34 3PY 0.00019 -0.00004 -0.00021 0.00020 -0.00021 35 3PZ -0.00030 0.00011 0.00012 0.00016 -0.00013 36 4 H 1S -0.00463 -0.00052 -0.00359 -0.00082 0.00312 37 2S -0.00585 0.00017 -0.00110 -0.00230 0.00355 38 3PX -0.00001 0.00014 0.00034 -0.00004 -0.00007 39 3PY -0.00020 -0.00006 -0.00013 0.00013 -0.00002 40 3PZ -0.00012 0.00011 0.00002 0.00021 -0.00021 41 5 C 1S 0.00296 0.00180 0.00020 0.00223 -0.00083 42 2S -0.00685 -0.00385 0.00011 -0.00406 0.00176 43 2PX -0.01143 -0.00509 0.00041 -0.00594 0.00228 44 2PY 0.00042 -0.00008 -0.01190 0.00038 0.00367 45 2PZ 0.00337 0.00485 0.00051 -0.01011 0.00009 46 3S -0.00829 -0.00225 -0.00178 -0.00296 0.00257 47 3PX -0.00411 -0.00076 0.00117 -0.00280 0.00078 48 3PY 0.00026 -0.00013 -0.00323 0.00116 0.00129 49 3PZ 0.00180 0.00241 0.00225 -0.00693 -0.00013 50 4XX -0.00047 -0.00041 -0.00008 0.00009 -0.00022 51 4YY 0.00058 0.00033 -0.00002 -0.00019 0.00006 52 4ZZ 0.00033 0.00014 -0.00011 0.00025 0.00006 53 4XY 0.00002 0.00011 0.00073 0.00006 -0.00041 54 4XZ -0.00019 0.00025 -0.00006 0.00065 -0.00027 55 4YZ -0.00006 -0.00006 -0.00041 0.00026 0.00016 56 6 C 1S -0.00031 -0.00027 -0.00169 -0.00064 0.00076 57 2S 0.00054 0.00038 0.00352 0.00135 -0.00153 58 2PX 0.00119 0.00013 0.00681 -0.00069 -0.00123 59 2PY -0.00065 -0.00103 0.00226 0.00580 -0.00286 60 2PZ 0.00327 0.00215 0.00622 -0.01139 -0.00034 61 3S 0.00098 0.00149 0.00509 0.00154 -0.00267 62 3PX 0.00151 0.00026 0.00308 -0.00161 0.00003 63 3PY 0.00013 -0.00051 0.00019 0.00362 -0.00129 64 3PZ 0.00313 0.00139 0.00451 -0.00861 0.00013 65 4XX -0.00036 -0.00017 -0.00001 -0.00026 0.00010 66 4YY 0.00013 0.00001 -0.00032 0.00022 0.00008 67 4ZZ 0.00005 0.00007 -0.00010 -0.00018 0.00004 68 4XY -0.00020 -0.00013 0.00023 0.00001 -0.00003 69 4XZ 0.00006 0.00010 0.00023 -0.00024 -0.00008 70 4YZ 0.00015 0.00014 0.00007 -0.00030 0.00003 71 7 H 1S -0.00089 -0.00014 -0.00157 -0.00069 0.00027 72 2S -0.00139 -0.00081 -0.00185 -0.00148 0.00126 73 3PX 0.00006 0.00004 0.00005 -0.00003 -0.00003 74 3PY 0.00000 -0.00001 0.00002 0.00015 -0.00006 75 3PZ 0.00008 0.00004 0.00016 -0.00028 0.00001 76 8 H 1S 0.00086 0.00049 -0.00060 0.00027 0.00077 77 2S 0.00235 0.00031 -0.00178 -0.00051 0.00132 78 3PX 0.00008 -0.00001 0.00011 -0.00005 -0.00002 79 3PY 0.00000 -0.00002 0.00007 0.00016 -0.00003 80 3PZ 0.00010 0.00006 0.00017 -0.00027 0.00001 81 9 H 1S 0.00610 -0.00335 0.00754 -0.00223 -0.00705 82 2S 0.00782 -0.00008 0.00824 -0.00188 -0.00615 83 3PX 0.00005 0.00015 -0.00016 0.00013 0.00005 84 3PY -0.00014 0.00040 -0.00003 0.00009 0.00017 85 3PZ -0.00013 -0.00005 0.00010 0.00011 -0.00031 86 10 H 1S 0.00160 0.00059 -0.00695 -0.00278 0.00290 87 2S 0.00345 0.00088 -0.00687 -0.00176 0.00268 88 3PX -0.00020 -0.00004 -0.00009 -0.00017 0.00006 89 3PY 0.00001 -0.00002 0.00008 0.00020 -0.00004 90 3PZ 0.00007 0.00009 0.00020 -0.00018 -0.00005 16 17 18 19 20 16 2 C 1S 2.05396 17 2S -0.06543 0.32585 18 2PX 0.00297 -0.00397 0.41001 19 2PY -0.00278 0.00466 -0.01169 0.39857 20 2PZ 0.00013 0.00083 -0.01234 -0.03053 0.34499 21 3S -0.15994 0.26288 -0.02013 -0.00149 0.00164 22 3PX -0.00379 0.01113 0.14543 0.00906 0.01907 23 3PY 0.00409 -0.01164 0.00262 0.14859 0.02730 24 3PZ -0.00107 0.00398 0.01743 0.03145 0.22365 25 4XX -0.01590 -0.00548 0.01482 0.00231 -0.00731 26 4YY -0.01561 -0.00620 -0.00961 -0.00294 0.01119 27 4ZZ -0.01212 -0.01490 -0.00107 -0.00443 -0.00249 28 4XY 0.00093 -0.00250 0.00510 -0.01416 0.00353 29 4XZ 0.00057 -0.00142 -0.00746 0.00196 -0.00803 30 4YZ 0.00186 -0.00455 0.00599 0.00844 0.00463 31 3 H 1S -0.06212 0.12077 -0.08810 -0.22034 0.11212 32 2S -0.01696 0.04107 -0.08666 -0.19414 0.09364 33 3PX -0.00202 0.00340 0.00574 -0.00366 0.00231 34 3PY -0.00514 0.00952 -0.00424 -0.00318 0.00552 35 3PZ 0.00258 -0.00467 0.00227 0.00554 0.00519 36 4 H 1S -0.06160 0.12031 0.25718 0.01252 -0.05834 37 2S -0.01663 0.04124 0.22990 0.01926 -0.06014 38 3PX 0.00591 -0.01080 -0.00697 -0.00076 0.00328 39 3PY 0.00024 -0.00011 -0.00020 0.00739 0.00033 40 3PZ -0.00131 0.00229 0.00299 0.00035 0.00731 41 5 C 1S -0.00407 0.00738 -0.01327 0.00466 -0.00012 42 2S 0.00922 -0.01876 0.03418 -0.01389 -0.00226 43 2PX 0.01503 -0.03453 0.04261 -0.02705 -0.00438 44 2PY -0.00713 0.01670 -0.01695 -0.00219 -0.01508 45 2PZ -0.00009 -0.00190 -0.00980 0.00769 -0.02422 46 3S 0.00740 -0.01348 0.06284 0.02340 0.00495 47 3PX 0.00861 -0.01680 0.04323 -0.00783 0.00092 48 3PY 0.00005 0.00205 0.01425 -0.02330 -0.00096 49 3PZ 0.00418 -0.01042 0.00055 -0.00923 -0.02324 50 4XX -0.00078 0.00162 -0.00339 0.00499 0.00330 51 4YY -0.00031 0.00054 -0.00119 -0.00065 -0.00327 52 4ZZ -0.00027 0.00038 -0.00013 -0.00103 -0.00215 53 4XY 0.00169 -0.00352 0.00681 -0.00226 0.00622 54 4XZ -0.00064 0.00135 0.00069 0.00580 0.01139 55 4YZ -0.00076 0.00153 -0.00123 0.00286 -0.00034 56 6 C 1S -0.00159 0.00314 -0.00638 -0.00398 -0.00914 57 2S 0.00314 -0.00622 0.01426 0.01144 0.02067 58 2PX 0.00638 -0.01426 0.02202 0.00252 0.00548 59 2PY -0.00398 0.01145 -0.00253 0.01437 0.04893 60 2PZ 0.00914 -0.02068 0.00549 -0.04892 -0.07563 61 3S 0.00815 -0.01588 0.04164 -0.00685 0.04790 62 3PX 0.00492 -0.00965 0.00587 -0.02410 -0.01762 63 3PY -0.00293 0.00861 -0.00530 0.00459 0.02736 64 3PZ 0.00720 -0.01624 0.00458 -0.04603 -0.06635 65 4XX 0.00025 -0.00072 0.00057 -0.00275 -0.00194 66 4YY -0.00044 0.00103 -0.00107 0.00138 0.00046 67 4ZZ -0.00007 0.00000 -0.00011 -0.00008 -0.00103 68 4XY 0.00048 -0.00080 0.00156 -0.00054 0.00006 69 4XZ 0.00019 -0.00038 0.00032 -0.00013 0.00051 70 4YZ 0.00014 -0.00035 0.00003 0.00034 -0.00137 71 7 H 1S -0.00044 0.00135 -0.00438 -0.00897 -0.00817 72 2S 0.00034 0.00012 -0.00813 -0.02208 -0.02853 73 3PX 0.00005 -0.00001 -0.00024 0.00000 -0.00031 74 3PY -0.00017 0.00038 -0.00029 0.00063 0.00138 75 3PZ 0.00024 -0.00059 0.00025 -0.00112 -0.00213 76 8 H 1S 0.00063 -0.00270 0.00345 0.01066 0.00135 77 2S -0.00228 0.00457 -0.01700 0.00044 -0.02250 78 3PX -0.00016 0.00023 -0.00064 -0.00084 -0.00069 79 3PY 0.00003 0.00001 0.00033 0.00098 0.00103 80 3PZ 0.00028 -0.00063 0.00022 -0.00122 -0.00177 81 9 H 1S 0.01340 -0.02996 0.00931 -0.03661 0.01492 82 2S 0.01709 -0.03532 0.01112 -0.07984 0.02902 83 3PX -0.00089 0.00166 -0.00157 0.00344 0.00029 84 3PY 0.00062 -0.00141 0.00257 -0.00334 0.00386 85 3PZ -0.00003 0.00015 0.00098 0.00372 0.00605 86 10 H 1S -0.00650 0.01466 -0.02213 0.00466 -0.03364 87 2S -0.01064 0.02263 -0.04782 0.01436 -0.04561 88 3PX 0.00040 -0.00083 0.00116 -0.00059 0.00060 89 3PY -0.00004 -0.00001 -0.00002 -0.00001 0.00039 90 3PZ 0.00013 -0.00040 0.00028 -0.00010 -0.00075 21 22 23 24 25 21 3S 0.22825 22 3PX 0.00275 0.05618 23 3PY -0.01014 0.00754 0.06140 24 3PZ 0.00174 0.02481 0.03701 0.15464 25 4XX -0.00420 0.00458 0.00026 -0.00347 0.00136 26 4YY -0.00430 -0.00290 0.00023 0.00621 -0.00066 27 4ZZ -0.01092 -0.00118 -0.00134 -0.00241 0.00028 28 4XY -0.00168 0.00147 -0.00457 0.00074 -0.00010 29 4XZ -0.00084 -0.00304 -0.00030 -0.00544 -0.00012 30 4YZ -0.00380 0.00245 0.00408 0.00448 0.00042 31 3 H 1S 0.10518 -0.02722 -0.07787 0.04017 -0.00926 32 2S 0.03569 -0.03108 -0.06587 0.02933 -0.00875 33 3PX 0.00268 0.00228 -0.00120 0.00151 0.00010 34 3PY 0.00806 -0.00092 -0.00105 0.00303 -0.00039 35 3PZ -0.00403 0.00125 0.00293 0.00429 0.00007 36 4 H 1S 0.08806 0.09251 -0.00225 -0.01861 0.00979 37 2S 0.02161 0.07852 0.00219 -0.02181 0.01090 38 3PX -0.00856 -0.00269 0.00037 0.00152 -0.00014 39 3PY -0.00016 0.00025 0.00289 0.00118 0.00001 40 3PZ 0.00177 0.00170 0.00093 0.00512 -0.00006 41 5 C 1S 0.01450 -0.00946 0.00355 0.00026 -0.00246 42 2S -0.02892 0.01831 -0.00657 -0.00134 0.00543 43 2PX -0.03543 0.00524 -0.01978 -0.00196 0.01248 44 2PY 0.06470 -0.00777 0.00396 -0.01767 -0.00204 45 2PZ -0.00841 -0.02622 0.00808 -0.03466 -0.00103 46 3S -0.01829 0.02692 0.00999 0.00932 0.00682 47 3PX -0.02058 0.01022 -0.00424 0.00145 0.00511 48 3PY 0.01811 0.00752 -0.00676 -0.00253 -0.00041 49 3PZ -0.02005 -0.01457 -0.00270 -0.02693 0.00043 50 4XX 0.00079 -0.00047 0.00132 0.00309 0.00016 51 4YY 0.00098 -0.00151 0.00013 -0.00313 -0.00036 52 4ZZ 0.00149 -0.00026 -0.00051 -0.00139 -0.00017 53 4XY -0.00509 0.00308 -0.00020 0.00451 0.00001 54 4XZ 0.00154 0.00161 0.00362 0.00861 -0.00026 55 4YZ 0.00267 0.00003 0.00129 0.00013 -0.00010 56 6 C 1S 0.00815 -0.00492 -0.00293 -0.00720 0.00025 57 2S -0.01588 0.00965 0.00861 0.01624 -0.00072 58 2PX -0.04164 0.00587 0.00530 0.00457 -0.00057 59 2PY -0.00684 0.02410 0.00459 0.04603 -0.00275 60 2PZ -0.04791 -0.01762 -0.02735 -0.06635 0.00194 61 3S -0.02590 0.01934 0.00533 0.03361 -0.00086 62 3PX -0.01934 -0.00245 -0.00971 -0.01552 0.00002 63 3PY 0.00534 0.00971 0.00231 0.02413 -0.00191 64 3PZ -0.03361 -0.01552 -0.02413 -0.05789 0.00134 65 4XX -0.00086 -0.00002 -0.00191 -0.00134 0.00047 66 4YY 0.00223 -0.00014 0.00102 0.00030 -0.00027 67 4ZZ 0.00033 -0.00061 -0.00007 -0.00099 0.00001 68 4XY -0.00207 0.00121 -0.00049 0.00049 0.00017 69 4XZ -0.00151 -0.00021 0.00010 0.00002 -0.00002 70 4YZ -0.00057 -0.00082 0.00041 -0.00153 -0.00005 71 7 H 1S 0.00886 -0.00073 -0.00728 -0.00637 0.00132 72 2S 0.00747 -0.00415 -0.01583 -0.02080 0.00248 73 3PX -0.00009 -0.00006 -0.00002 -0.00029 -0.00003 74 3PY 0.00012 0.00043 0.00029 0.00121 -0.00009 75 3PZ -0.00128 -0.00046 -0.00063 -0.00180 0.00005 76 8 H 1S 0.00666 -0.00596 0.01025 -0.00235 -0.00045 77 2S 0.01587 -0.01482 0.00338 -0.02132 -0.00158 78 3PX -0.00042 -0.00025 -0.00046 -0.00057 -0.00005 79 3PY -0.00006 0.00032 0.00060 0.00092 -0.00004 80 3PZ -0.00112 -0.00059 -0.00053 -0.00167 0.00005 81 9 H 1S -0.04624 0.00567 -0.01404 0.00486 -0.00589 82 2S -0.04660 0.00374 -0.02599 0.00758 -0.00641 83 3PX 0.00171 -0.00053 0.00151 0.00042 -0.00012 84 3PY -0.00036 0.00077 -0.00051 0.00220 0.00020 85 3PZ -0.00046 0.00094 0.00202 0.00451 -0.00013 86 10 H 1S 0.03566 -0.01204 0.00547 -0.03225 -0.00231 87 2S 0.04394 -0.02349 0.00746 -0.04008 -0.00383 88 3PX -0.00042 0.00022 -0.00012 0.00020 0.00018 89 3PY 0.00004 0.00002 -0.00018 0.00061 0.00003 90 3PZ -0.00111 -0.00045 -0.00013 -0.00068 0.00005 26 27 28 29 30 26 4YY 0.00119 27 4ZZ 0.00042 0.00089 28 4XY 0.00019 0.00026 0.00070 29 4XZ -0.00003 0.00015 -0.00019 0.00037 30 4YZ -0.00014 0.00002 -0.00020 -0.00021 0.00053 31 3 H 1S 0.00565 -0.00319 0.00692 -0.00201 -0.00688 32 2S 0.00730 0.00014 0.00676 -0.00120 -0.00588 33 3PX -0.00009 -0.00014 0.00018 -0.00018 -0.00001 34 3PY 0.00011 -0.00041 0.00004 -0.00011 -0.00018 35 3PZ 0.00016 0.00009 -0.00009 -0.00013 0.00031 36 4 H 1S -0.01061 -0.00598 0.00083 -0.00413 0.00212 37 2S -0.00936 -0.00280 0.00038 -0.00340 0.00335 38 3PX 0.00043 0.00047 0.00004 0.00010 0.00009 39 3PY -0.00002 -0.00008 -0.00024 0.00002 0.00017 40 3PZ 0.00012 -0.00017 0.00006 -0.00024 0.00014 41 5 C 1S 0.00135 -0.00022 0.00038 0.00036 -0.00104 42 2S -0.00275 0.00024 -0.00080 -0.00090 0.00187 43 2PX -0.00531 -0.00060 -0.00425 -0.00149 0.00366 44 2PY -0.00010 0.00047 0.00055 0.00079 -0.00052 45 2PZ 0.00113 -0.00054 -0.00044 -0.00179 0.00075 46 3S -0.00433 -0.00059 -0.00163 -0.00176 0.00375 47 3PX -0.00221 -0.00022 -0.00096 -0.00130 0.00192 48 3PY -0.00019 0.00065 0.00151 0.00013 -0.00055 49 3PZ 0.00043 0.00006 -0.00015 -0.00099 0.00022 50 4XX 0.00004 -0.00020 -0.00046 0.00000 0.00013 51 4YY 0.00013 0.00005 0.00020 0.00006 -0.00015 52 4ZZ 0.00001 0.00007 0.00013 0.00010 -0.00014 53 4XY 0.00032 0.00010 0.00023 -0.00023 0.00007 54 4XZ 0.00022 -0.00018 -0.00001 -0.00024 0.00030 55 4YZ -0.00008 -0.00004 -0.00003 0.00008 0.00003 56 6 C 1S -0.00044 -0.00007 -0.00048 0.00019 -0.00014 57 2S 0.00103 0.00000 0.00080 -0.00038 0.00035 58 2PX 0.00107 0.00011 0.00156 -0.00032 0.00003 59 2PY 0.00138 -0.00008 0.00054 -0.00013 -0.00034 60 2PZ -0.00046 0.00103 0.00006 -0.00051 -0.00137 61 3S 0.00223 0.00033 0.00207 -0.00151 0.00057 62 3PX 0.00014 0.00061 0.00121 0.00021 -0.00082 63 3PY 0.00102 -0.00007 0.00049 0.00010 -0.00040 64 3PZ -0.00030 0.00099 0.00049 -0.00002 -0.00153 65 4XX -0.00027 0.00001 -0.00017 -0.00002 0.00005 66 4YY 0.00009 0.00000 0.00009 0.00006 -0.00004 67 4ZZ 0.00000 0.00000 -0.00003 -0.00002 0.00000 68 4XY -0.00009 0.00003 -0.00001 -0.00001 0.00003 69 4XZ 0.00006 -0.00002 0.00001 -0.00008 0.00003 70 4YZ 0.00004 0.00000 0.00003 -0.00003 0.00001 71 7 H 1S -0.00091 0.00011 -0.00086 0.00000 0.00004 72 2S -0.00205 0.00033 -0.00104 0.00047 -0.00029 73 3PX 0.00002 0.00001 0.00000 0.00000 -0.00002 74 3PY 0.00005 -0.00001 0.00001 0.00000 0.00000 75 3PZ -0.00002 0.00003 0.00001 0.00000 -0.00004 76 8 H 1S 0.00047 -0.00017 0.00060 0.00013 0.00035 77 2S 0.00051 0.00008 0.00070 0.00095 -0.00085 78 3PX 0.00002 0.00001 0.00003 0.00002 -0.00006 79 3PY 0.00003 -0.00001 0.00003 0.00001 0.00002 80 3PZ 0.00000 0.00002 0.00002 -0.00001 -0.00003 81 9 H 1S 0.00914 0.00200 0.00205 0.00054 -0.00425 82 2S 0.00871 0.00272 0.00452 -0.00019 -0.00433 83 3PX -0.00005 -0.00009 -0.00007 0.00000 0.00007 84 3PY -0.00019 0.00005 0.00021 -0.00019 0.00020 85 3PZ 0.00029 -0.00011 -0.00010 -0.00014 0.00013 86 10 H 1S -0.00016 0.00027 0.00057 0.00067 -0.00065 87 2S 0.00029 0.00007 0.00022 0.00156 -0.00146 88 3PX -0.00006 0.00000 -0.00004 -0.00006 0.00009 89 3PY -0.00001 -0.00001 -0.00002 0.00003 -0.00001 90 3PZ 0.00000 -0.00001 -0.00003 -0.00003 0.00001 31 32 33 34 35 31 3 H 1S 0.21792 32 2S 0.17125 0.15223 33 3PX 0.00265 0.00138 0.00017 34 3PY 0.00773 0.00486 0.00010 0.00043 35 3PZ -0.00390 -0.00263 -0.00003 -0.00013 0.00026 36 4 H 1S -0.03553 -0.06424 0.00444 0.00011 -0.00093 37 2S -0.06595 -0.07532 0.00308 -0.00200 0.00013 38 3PX -0.00136 0.00104 -0.00019 -0.00020 0.00016 39 3PY -0.00389 -0.00337 -0.00006 -0.00005 0.00012 40 3PZ 0.00199 0.00109 0.00011 0.00014 0.00011 41 5 C 1S 0.00677 0.00760 -0.00001 0.00018 -0.00016 42 2S -0.01547 -0.01616 0.00028 -0.00065 0.00026 43 2PX -0.03016 -0.04433 0.00065 -0.00137 0.00030 44 2PY 0.00857 -0.00314 0.00036 0.00013 -0.00063 45 2PZ -0.00449 0.02092 -0.00116 0.00004 -0.00064 46 3S -0.04012 -0.04289 0.00048 -0.00092 0.00103 47 3PX -0.01791 -0.01838 0.00043 -0.00080 0.00037 48 3PY 0.01092 0.00463 0.00064 -0.00007 -0.00028 49 3PZ -0.00320 0.01418 -0.00068 -0.00032 -0.00056 50 4XX -0.00114 -0.00240 -0.00001 0.00008 0.00011 51 4YY 0.00086 0.00235 -0.00008 0.00000 -0.00010 52 4ZZ 0.00049 0.00031 0.00001 -0.00002 -0.00006 53 4XY 0.00059 0.00178 0.00011 -0.00007 0.00017 54 4XZ 0.00027 -0.00051 0.00005 0.00016 0.00027 55 4YZ -0.00077 -0.00132 -0.00002 0.00003 0.00001 56 6 C 1S 0.00063 -0.00228 0.00016 0.00003 -0.00028 57 2S -0.00270 0.00457 -0.00023 0.00001 0.00063 58 2PX -0.00345 0.01700 -0.00064 -0.00033 0.00022 59 2PY 0.01066 0.00044 0.00084 0.00098 0.00122 60 2PZ -0.00135 0.02249 -0.00069 -0.00103 -0.00177 61 3S 0.00665 0.01587 0.00042 -0.00006 0.00112 62 3PX 0.00596 0.01483 -0.00025 -0.00032 -0.00059 63 3PY 0.01025 0.00337 0.00046 0.00060 0.00053 64 3PZ 0.00235 0.02131 -0.00057 -0.00092 -0.00167 65 4XX -0.00045 -0.00158 0.00005 -0.00004 -0.00005 66 4YY 0.00047 0.00051 -0.00002 0.00003 0.00000 67 4ZZ -0.00017 0.00008 -0.00001 -0.00001 -0.00002 68 4XY -0.00060 -0.00070 0.00003 -0.00003 0.00002 69 4XZ 0.00013 0.00095 -0.00002 0.00001 0.00001 70 4YZ -0.00035 0.00085 -0.00006 -0.00002 -0.00003 71 7 H 1S -0.00038 -0.00905 0.00030 -0.00003 -0.00018 72 2S -0.00076 -0.01181 0.00029 -0.00023 -0.00071 73 3PX 0.00001 0.00013 -0.00001 0.00000 -0.00001 74 3PY 0.00027 0.00003 0.00001 0.00003 0.00003 75 3PZ -0.00018 0.00051 -0.00002 -0.00003 -0.00005 76 8 H 1S -0.00340 0.00407 -0.00059 -0.00018 -0.00003 77 2S 0.00407 0.01097 -0.00076 -0.00007 -0.00079 78 3PX 0.00059 0.00076 -0.00001 0.00001 -0.00003 79 3PY -0.00018 -0.00007 -0.00001 0.00000 0.00003 80 3PZ 0.00002 0.00079 -0.00003 -0.00003 -0.00005 81 9 H 1S 0.03102 0.05876 0.00040 -0.00098 0.00028 82 2S 0.05441 0.07955 0.00065 -0.00045 -0.00012 83 3PX -0.00081 -0.00092 -0.00004 0.00006 0.00002 84 3PY 0.00107 0.00033 0.00006 0.00004 0.00004 85 3PZ -0.00024 0.00009 0.00003 0.00005 0.00016 86 10 H 1S 0.00273 0.00607 -0.00051 0.00015 -0.00096 87 2S 0.00463 0.00855 -0.00098 0.00036 -0.00132 88 3PX -0.00037 -0.00045 0.00002 -0.00002 0.00002 89 3PY 0.00000 -0.00042 0.00001 0.00000 0.00001 90 3PZ -0.00034 0.00021 -0.00002 -0.00002 -0.00001 36 37 38 39 40 36 4 H 1S 0.21909 37 2S 0.17467 0.15519 38 3PX -0.00895 -0.00579 0.00052 39 3PY -0.00001 0.00010 0.00000 0.00014 40 3PZ 0.00171 0.00089 -0.00006 0.00002 0.00020 41 5 C 1S -0.00911 -0.01103 -0.00027 0.00014 -0.00005 42 2S 0.02234 0.02847 0.00040 -0.00043 0.00004 43 2PX 0.03890 0.07114 0.00114 -0.00119 0.00000 44 2PY -0.00739 -0.02503 -0.00002 -0.00009 -0.00034 45 2PZ -0.00300 0.01008 -0.00032 -0.00013 -0.00084 46 3S 0.04419 0.04937 -0.00026 0.00028 0.00056 47 3PX 0.02894 0.04053 0.00002 -0.00036 0.00023 48 3PY 0.00611 -0.00365 -0.00014 -0.00037 0.00008 49 3PZ 0.00099 0.01325 -0.00006 -0.00039 -0.00074 50 4XX -0.00105 -0.00034 0.00006 0.00007 0.00007 51 4YY -0.00089 -0.00139 -0.00006 0.00000 -0.00008 52 4ZZ -0.00014 -0.00081 -0.00004 -0.00001 -0.00004 53 4XY 0.00157 0.00185 0.00005 -0.00002 0.00016 54 4XZ -0.00069 -0.00148 0.00003 0.00015 0.00028 55 4YZ -0.00027 -0.00126 -0.00003 0.00006 0.00001 56 6 C 1S -0.00044 0.00034 -0.00005 -0.00017 -0.00024 57 2S 0.00135 0.00012 0.00001 0.00038 0.00059 58 2PX 0.00439 0.00813 -0.00024 0.00029 0.00025 59 2PY -0.00897 -0.02208 0.00000 0.00063 0.00112 60 2PZ 0.00818 0.02854 -0.00031 -0.00138 -0.00213 61 3S 0.00886 0.00747 0.00009 0.00012 0.00128 62 3PX 0.00073 0.00415 -0.00006 -0.00043 -0.00046 63 3PY -0.00728 -0.01583 0.00002 0.00029 0.00063 64 3PZ 0.00637 0.02081 -0.00029 -0.00121 -0.00180 65 4XX 0.00132 0.00248 0.00003 -0.00009 -0.00005 66 4YY -0.00091 -0.00205 -0.00002 0.00005 0.00002 67 4ZZ 0.00011 0.00033 -0.00001 -0.00001 -0.00003 68 4XY 0.00086 0.00104 0.00000 -0.00001 0.00001 69 4XZ 0.00000 0.00047 0.00000 0.00000 0.00000 70 4YZ -0.00004 0.00029 -0.00002 0.00000 -0.00004 71 7 H 1S 0.00206 0.00408 0.00016 -0.00036 -0.00027 72 2S 0.00408 0.00862 0.00015 -0.00069 -0.00079 73 3PX -0.00016 -0.00015 0.00000 0.00000 -0.00001 74 3PY -0.00036 -0.00069 0.00000 0.00002 0.00003 75 3PZ 0.00027 0.00079 -0.00001 -0.00003 -0.00006 76 8 H 1S -0.00038 -0.00076 -0.00001 0.00027 0.00018 77 2S -0.00904 -0.01182 -0.00013 0.00003 -0.00051 78 3PX -0.00030 -0.00029 -0.00001 -0.00001 -0.00002 79 3PY -0.00003 -0.00023 0.00000 0.00003 0.00003 80 3PZ 0.00018 0.00071 -0.00001 -0.00003 -0.00005 81 9 H 1S -0.02565 -0.02929 0.00080 -0.00060 0.00011 82 2S -0.02968 -0.03299 0.00103 -0.00128 0.00025 83 3PX -0.00035 -0.00067 -0.00004 0.00007 0.00001 84 3PY 0.00093 0.00134 0.00004 -0.00005 0.00008 85 3PZ -0.00027 -0.00038 0.00003 0.00008 0.00015 86 10 H 1S -0.00872 -0.02011 -0.00034 0.00004 -0.00086 87 2S -0.02122 -0.03272 -0.00039 0.00024 -0.00122 88 3PX 0.00065 0.00106 0.00003 -0.00002 0.00001 89 3PY 0.00003 0.00018 0.00000 0.00000 0.00001 90 3PZ 0.00028 0.00091 -0.00001 -0.00001 -0.00002 41 42 43 44 45 41 5 C 1S 2.05318 42 2S -0.06568 0.33233 43 2PX 0.00328 -0.00133 0.40853 44 2PY 0.00348 -0.00890 0.01222 0.40929 45 2PZ 0.00027 -0.00211 -0.00698 0.02769 0.33926 46 3S -0.15541 0.25093 0.03237 0.01897 0.01347 47 3PX -0.00511 0.00834 0.13032 -0.01944 0.02444 48 3PY -0.00835 0.02312 -0.01802 0.12760 -0.03635 49 3PZ -0.00138 0.00646 0.01491 -0.03293 0.19655 50 4XX -0.01618 -0.00489 0.01408 -0.00191 -0.00484 51 4YY -0.01561 -0.00574 -0.00951 0.00303 0.01080 52 4ZZ -0.01205 -0.01437 -0.00113 0.00403 -0.00400 53 4XY -0.00089 0.00240 -0.00384 -0.01363 -0.00301 54 4XZ 0.00083 -0.00188 -0.00624 -0.00197 -0.00574 55 4YZ -0.00190 0.00455 -0.00549 0.00836 -0.00460 56 6 C 1S 0.02097 -0.04124 0.05284 0.06912 0.01628 57 2S -0.04119 0.07286 -0.10375 -0.13629 -0.03244 58 2PX -0.05401 0.10874 -0.08653 -0.18034 0.01058 59 2PY -0.06621 0.13422 -0.17714 -0.12795 -0.14447 60 2PZ -0.01615 0.03415 0.01054 -0.14841 0.25193 61 3S -0.01170 0.03878 -0.08688 -0.13253 -0.02816 62 3PX -0.01022 0.02909 -0.02128 -0.06757 0.02122 63 3PY -0.01273 0.03127 -0.07226 -0.02437 -0.08349 64 3PZ -0.00343 0.00820 0.01993 -0.09016 0.18306 65 4XX 0.00027 -0.00139 0.01446 -0.00109 -0.00049 66 4YY -0.00203 0.00258 -0.00682 0.01097 -0.00212 67 4ZZ 0.00233 -0.00498 0.00458 0.00596 0.00603 68 4XY -0.00516 0.01026 -0.00305 -0.00907 -0.00459 69 4XZ -0.00164 0.00343 -0.00194 -0.00579 0.00721 70 4YZ -0.00113 0.00163 -0.00242 -0.00045 0.00982 71 7 H 1S 0.01252 -0.02785 0.03558 0.01953 -0.00029 72 2S 0.01494 -0.02924 0.07261 0.02805 -0.00533 73 3PX -0.00033 0.00076 -0.00292 -0.00283 0.00093 74 3PY -0.00096 0.00197 -0.00377 -0.00188 -0.00314 75 3PZ -0.00030 0.00066 0.00068 -0.00337 0.00612 76 8 H 1S 0.01150 -0.02842 0.00992 0.03697 0.01307 77 2S 0.01428 -0.03383 -0.00377 0.07726 0.03213 78 3PX -0.00084 0.00168 -0.00175 -0.00326 0.00067 79 3PY -0.00062 0.00128 -0.00265 -0.00310 -0.00386 80 3PZ -0.00002 0.00009 0.00077 -0.00372 0.00592 81 9 H 1S 0.01212 -0.02848 -0.04380 -0.01616 0.00698 82 2S 0.01532 -0.03232 -0.08392 -0.03542 0.02288 83 3PX 0.00087 -0.00177 -0.00485 -0.00092 0.00234 84 3PY -0.00032 0.00067 0.00057 -0.00026 0.00085 85 3PZ -0.00004 0.00011 0.00078 -0.00012 0.00061 86 10 H 1S -0.06080 0.11707 -0.09262 0.22379 0.10539 87 2S -0.01653 0.03604 -0.09170 0.20475 0.09915 88 3PX -0.00200 0.00354 0.00517 0.00466 0.00255 89 3PY 0.00513 -0.00924 0.00486 -0.00309 -0.00536 90 3PZ 0.00244 -0.00437 0.00276 -0.00567 0.00502 46 47 48 49 50 46 3S 0.21192 47 3PX 0.02009 0.04846 48 3PY 0.02154 -0.01461 0.05129 49 3PZ 0.00978 0.02330 -0.03657 0.12205 50 4XX -0.00242 0.00328 -0.00191 -0.00219 0.00147 51 4YY -0.00390 -0.00191 0.00001 0.00551 -0.00067 52 4ZZ -0.01007 -0.00113 0.00103 -0.00308 0.00018 53 4XY 0.00010 -0.00025 -0.00325 -0.00011 0.00014 54 4XZ -0.00080 -0.00205 0.00007 -0.00419 -0.00001 55 4YZ 0.00382 -0.00229 0.00389 -0.00412 -0.00041 56 6 C 1S -0.00798 0.00761 0.01096 0.00264 0.00002 57 2S 0.02811 -0.02160 -0.02927 -0.00722 -0.00112 58 2PX 0.07379 -0.00056 -0.03916 0.02535 -0.01441 59 2PY 0.08326 -0.06838 -0.00662 -0.07654 0.00116 60 2PZ 0.01881 0.02661 -0.07958 0.17357 0.00087 61 3S 0.00455 -0.01454 -0.02907 -0.00448 -0.00129 62 3PX 0.01675 0.00372 -0.01727 0.02163 -0.00550 63 3PY 0.01604 -0.03169 0.00816 -0.04973 0.00047 64 3PZ 0.00043 0.02420 -0.05218 0.12498 -0.00083 65 4XX -0.00029 0.00392 -0.00144 0.00071 0.00100 66 4YY 0.00240 -0.00245 0.00468 -0.00299 -0.00074 67 4ZZ -0.00249 0.00149 0.00062 0.00301 -0.00004 68 4XY 0.00716 -0.00078 -0.00141 -0.00151 -0.00001 69 4XZ 0.00265 0.00046 -0.00240 0.00492 -0.00026 70 4YZ 0.00125 0.00051 -0.00104 0.00576 -0.00045 71 7 H 1S -0.02736 0.00171 -0.00276 -0.00029 0.00981 72 2S -0.02281 0.01166 -0.00071 -0.00168 0.00963 73 3PX -0.00036 -0.00083 -0.00099 0.00080 0.00019 74 3PY 0.00117 -0.00150 0.00007 -0.00182 0.00001 75 3PZ 0.00051 0.00088 -0.00181 0.00420 -0.00010 76 8 H 1S -0.02309 0.01338 0.01135 0.00161 -0.00560 77 2S -0.02556 0.00461 0.02200 0.00849 -0.00659 78 3PX 0.00106 -0.00034 -0.00085 0.00080 -0.00018 79 3PY 0.00022 -0.00053 -0.00017 -0.00211 -0.00018 80 3PZ -0.00032 0.00113 -0.00191 0.00409 -0.00011 81 9 H 1S -0.05845 -0.01515 -0.00136 0.01199 0.00127 82 2S -0.06075 -0.02367 -0.00489 0.02102 -0.00223 83 3PX -0.00095 -0.00133 -0.00070 0.00095 -0.00018 84 3PY 0.00186 0.00067 0.00008 0.00029 -0.00019 85 3PZ 0.00020 0.00039 -0.00031 0.00023 0.00020 86 10 H 1S 0.09994 -0.03151 0.07261 0.03279 -0.00833 87 2S 0.03444 -0.03294 0.06021 0.02977 -0.00779 88 3PX 0.00358 0.00176 0.00120 0.00125 0.00007 89 3PY -0.00716 0.00112 -0.00125 -0.00274 0.00034 90 3PZ -0.00333 0.00157 -0.00297 0.00374 0.00009 51 52 53 54 55 51 4YY 0.00121 52 4ZZ 0.00036 0.00087 53 4XY -0.00022 -0.00025 0.00101 54 4XZ -0.00008 0.00006 0.00022 0.00073 55 4YZ 0.00016 -0.00001 -0.00032 0.00020 0.00056 56 6 C 1S -0.00205 0.00229 -0.00538 -0.00171 -0.00101 57 2S 0.00270 -0.00488 0.01050 0.00366 0.00150 58 2PX 0.00716 -0.00406 0.00259 0.00147 0.00276 59 2PY -0.01109 -0.00500 0.00809 0.00506 -0.00021 60 2PZ 0.00220 -0.00610 0.00447 -0.00807 -0.01013 61 3S 0.00258 -0.00337 0.01055 0.00385 0.00031 62 3PX 0.00311 -0.00110 0.00054 -0.00095 0.00011 63 3PY -0.00440 -0.00047 0.00233 0.00271 0.00080 64 3PZ 0.00360 -0.00327 0.00204 -0.00645 -0.00652 65 4XX -0.00077 -0.00004 0.00001 -0.00033 -0.00050 66 4YY 0.00045 0.00014 -0.00050 0.00015 0.00062 67 4ZZ 0.00013 0.00024 -0.00048 -0.00022 -0.00013 68 4XY -0.00046 -0.00044 0.00040 0.00005 -0.00005 69 4XZ 0.00017 -0.00026 0.00012 -0.00009 -0.00017 70 4YZ 0.00062 -0.00017 -0.00003 -0.00013 0.00004 71 7 H 1S -0.00463 -0.00052 0.00358 -0.00082 -0.00312 72 2S -0.00585 0.00017 0.00110 -0.00230 -0.00355 73 3PX 0.00001 -0.00014 0.00034 0.00004 -0.00007 74 3PY -0.00020 -0.00006 0.00013 0.00013 0.00002 75 3PZ 0.00012 -0.00011 0.00002 -0.00021 -0.00021 76 8 H 1S 0.00915 0.00164 -0.00152 0.00117 0.00466 77 2S 0.00912 0.00246 -0.00432 -0.00039 0.00459 78 3PX 0.00000 -0.00006 0.00001 -0.00005 -0.00005 79 3PY 0.00019 -0.00004 0.00021 0.00020 0.00021 80 3PZ 0.00030 -0.00011 0.00012 -0.00016 -0.00013 81 9 H 1S 0.00160 0.00059 0.00695 -0.00278 -0.00290 82 2S 0.00345 0.00088 0.00687 -0.00176 -0.00268 83 3PX 0.00020 0.00004 -0.00009 0.00017 0.00006 84 3PY 0.00000 -0.00002 -0.00008 0.00020 0.00004 85 3PZ -0.00007 -0.00009 0.00020 0.00018 -0.00005 86 10 H 1S 0.00610 -0.00335 -0.00754 -0.00223 0.00705 87 2S 0.00782 -0.00007 -0.00824 -0.00187 0.00615 88 3PX -0.00005 -0.00015 -0.00016 -0.00013 0.00005 89 3PY -0.00014 0.00040 0.00003 0.00009 -0.00017 90 3PZ 0.00013 0.00005 0.00010 -0.00011 -0.00031 56 57 58 59 60 56 6 C 1S 2.05395 57 2S -0.06543 0.32585 58 2PX -0.00297 0.00397 0.41001 59 2PY -0.00278 0.00466 0.01170 0.39857 60 2PZ -0.00013 -0.00082 -0.01234 0.03053 0.34500 61 3S -0.15994 0.26288 0.02013 -0.00149 -0.00164 62 3PX 0.00379 -0.01113 0.14544 -0.00905 0.01906 63 3PY 0.00409 -0.01164 -0.00262 0.14860 -0.02731 64 3PZ 0.00106 -0.00397 0.01743 -0.03145 0.22364 65 4XX -0.01590 -0.00548 -0.01482 0.00231 0.00732 66 4YY -0.01561 -0.00620 0.00961 -0.00294 -0.01119 67 4ZZ -0.01212 -0.01490 0.00107 -0.00444 0.00248 68 4XY -0.00093 0.00250 0.00510 0.01415 0.00353 69 4XZ 0.00057 -0.00141 0.00746 0.00195 0.00803 70 4YZ -0.00186 0.00455 0.00599 -0.00845 0.00463 71 7 H 1S -0.06160 0.12030 -0.25717 0.01255 0.05835 72 2S -0.01663 0.04124 -0.22989 0.01928 0.06015 73 3PX -0.00591 0.01080 -0.00696 0.00076 0.00328 74 3PY 0.00024 -0.00011 0.00021 0.00739 -0.00033 75 3PZ 0.00131 -0.00229 0.00299 -0.00035 0.00731 76 8 H 1S -0.06212 0.12078 0.08807 -0.22034 -0.11215 77 2S -0.01696 0.04107 0.08663 -0.19414 -0.09366 78 3PX 0.00202 -0.00340 0.00574 0.00366 0.00231 79 3PY -0.00514 0.00952 0.00424 -0.00318 -0.00553 80 3PZ -0.00258 0.00467 0.00227 -0.00555 0.00519 81 9 H 1S -0.00650 0.01466 0.02214 0.00466 0.03363 82 2S -0.01064 0.02263 0.04782 0.01437 0.04560 83 3PX -0.00040 0.00083 0.00116 0.00059 0.00060 84 3PY -0.00004 -0.00001 0.00002 -0.00001 -0.00039 85 3PZ -0.00013 0.00040 0.00028 0.00010 -0.00075 86 10 H 1S 0.01340 -0.02996 -0.00931 -0.03661 -0.01492 87 2S 0.01709 -0.03532 -0.01113 -0.07985 -0.02902 88 3PX 0.00089 -0.00166 -0.00157 -0.00344 0.00029 89 3PY 0.00062 -0.00141 -0.00257 -0.00334 -0.00386 90 3PZ 0.00002 -0.00015 0.00098 -0.00372 0.00605 61 62 63 64 65 61 3S 0.22825 62 3PX -0.00275 0.05618 63 3PY -0.01014 -0.00754 0.06140 64 3PZ -0.00174 0.02481 -0.03702 0.15464 65 4XX -0.00420 -0.00458 0.00026 0.00347 0.00136 66 4YY -0.00430 0.00290 0.00023 -0.00621 -0.00066 67 4ZZ -0.01092 0.00118 -0.00134 0.00241 0.00028 68 4XY 0.00168 0.00147 0.00457 0.00074 0.00010 69 4XZ -0.00084 0.00304 -0.00030 0.00544 -0.00012 70 4YZ 0.00380 0.00245 -0.00408 0.00448 -0.00042 71 7 H 1S 0.08806 -0.09252 -0.00224 0.01861 0.00979 72 2S 0.02161 -0.07853 0.00219 0.02181 0.01090 73 3PX 0.00856 -0.00269 -0.00037 0.00152 0.00014 74 3PY -0.00016 -0.00025 0.00289 -0.00118 0.00001 75 3PZ -0.00177 0.00170 -0.00093 0.00512 0.00006 76 8 H 1S 0.10518 0.02721 -0.07786 -0.04018 -0.00926 77 2S 0.03569 0.03107 -0.06587 -0.02933 -0.00875 78 3PX -0.00268 0.00228 0.00120 0.00151 -0.00010 79 3PY 0.00806 0.00092 -0.00105 -0.00303 -0.00039 80 3PZ 0.00403 0.00125 -0.00294 0.00429 -0.00007 81 9 H 1S 0.03567 0.01204 0.00548 0.03224 -0.00231 82 2S 0.04394 0.02350 0.00746 0.04007 -0.00383 83 3PX 0.00042 0.00022 0.00012 0.00020 -0.00018 84 3PY 0.00004 -0.00002 -0.00018 -0.00061 0.00003 85 3PZ 0.00111 -0.00045 0.00013 -0.00068 -0.00005 86 10 H 1S -0.04624 -0.00567 -0.01404 -0.00486 -0.00589 87 2S -0.04660 -0.00374 -0.02599 -0.00758 -0.00641 88 3PX -0.00171 -0.00053 -0.00151 0.00042 0.00012 89 3PY -0.00036 -0.00077 -0.00051 -0.00220 0.00020 90 3PZ 0.00046 0.00094 -0.00202 0.00450 0.00013 66 67 68 69 70 66 4YY 0.00119 67 4ZZ 0.00042 0.00089 68 4XY -0.00019 -0.00026 0.00070 69 4XZ -0.00003 0.00015 0.00019 0.00037 70 4YZ 0.00014 -0.00002 -0.00020 0.00021 0.00053 71 7 H 1S -0.01061 -0.00598 -0.00084 -0.00413 -0.00212 72 2S -0.00936 -0.00280 -0.00038 -0.00340 -0.00335 73 3PX -0.00043 -0.00047 0.00004 -0.00010 0.00009 74 3PY -0.00002 -0.00008 0.00024 0.00002 -0.00017 75 3PZ -0.00012 0.00017 0.00006 0.00024 0.00014 76 8 H 1S 0.00565 -0.00319 -0.00691 -0.00201 0.00688 77 2S 0.00730 0.00014 -0.00676 -0.00120 0.00589 78 3PX 0.00009 0.00014 0.00018 0.00018 -0.00001 79 3PY 0.00011 -0.00041 -0.00004 -0.00011 0.00018 80 3PZ -0.00016 -0.00009 -0.00009 0.00013 0.00031 81 9 H 1S -0.00016 0.00027 -0.00057 0.00067 0.00065 82 2S 0.00029 0.00007 -0.00022 0.00156 0.00146 83 3PX 0.00006 0.00000 -0.00004 0.00006 0.00009 84 3PY -0.00001 -0.00001 0.00002 0.00003 0.00001 85 3PZ 0.00000 0.00001 -0.00003 0.00003 0.00001 86 10 H 1S 0.00914 0.00200 -0.00205 0.00054 0.00426 87 2S 0.00871 0.00273 -0.00452 -0.00019 0.00433 88 3PX 0.00005 0.00009 -0.00007 0.00000 0.00007 89 3PY -0.00019 0.00005 -0.00021 -0.00019 -0.00020 90 3PZ -0.00029 0.00011 -0.00010 0.00014 0.00013 71 72 73 74 75 71 7 H 1S 0.21908 72 2S 0.17467 0.15519 73 3PX 0.00895 0.00579 0.00052 74 3PY -0.00001 0.00010 0.00000 0.00014 75 3PZ -0.00171 -0.00089 -0.00006 -0.00002 0.00020 76 8 H 1S -0.03553 -0.06595 0.00136 -0.00389 -0.00199 77 2S -0.06424 -0.07532 -0.00104 -0.00337 -0.00109 78 3PX -0.00444 -0.00308 -0.00019 0.00006 0.00011 79 3PY 0.00011 -0.00200 0.00020 -0.00005 -0.00014 80 3PZ 0.00093 -0.00013 0.00016 -0.00012 0.00011 81 9 H 1S -0.00872 -0.02011 0.00034 0.00004 0.00086 82 2S -0.02122 -0.03272 0.00039 0.00024 0.00122 83 3PX -0.00065 -0.00106 0.00003 0.00002 0.00001 84 3PY 0.00003 0.00018 0.00000 0.00000 -0.00001 85 3PZ -0.00028 -0.00091 -0.00001 0.00001 -0.00002 86 10 H 1S -0.02565 -0.02929 -0.00080 -0.00060 -0.00011 87 2S -0.02969 -0.03299 -0.00103 -0.00128 -0.00025 88 3PX 0.00035 0.00067 -0.00004 -0.00007 0.00001 89 3PY 0.00093 0.00134 -0.00004 -0.00005 -0.00008 90 3PZ 0.00027 0.00038 0.00003 -0.00008 0.00015 76 77 78 79 80 76 8 H 1S 0.21792 77 2S 0.17125 0.15223 78 3PX -0.00265 -0.00138 0.00017 79 3PY 0.00773 0.00486 -0.00010 0.00043 80 3PZ 0.00390 0.00263 -0.00003 0.00013 0.00026 81 9 H 1S 0.00273 0.00607 0.00051 0.00015 0.00096 82 2S 0.00462 0.00854 0.00099 0.00036 0.00132 83 3PX 0.00037 0.00045 0.00002 0.00002 0.00002 84 3PY 0.00000 -0.00042 -0.00001 0.00000 -0.00001 85 3PZ 0.00034 -0.00021 -0.00002 0.00002 -0.00001 86 10 H 1S 0.03102 0.05876 -0.00040 -0.00098 -0.00028 87 2S 0.05441 0.07955 -0.00065 -0.00045 0.00012 88 3PX 0.00081 0.00092 -0.00004 -0.00006 0.00002 89 3PY 0.00107 0.00033 -0.00006 0.00004 -0.00004 90 3PZ 0.00024 -0.00009 0.00003 -0.00005 0.00016 81 82 83 84 85 81 9 H 1S 0.22016 82 2S 0.18154 0.16774 83 3PX -0.00326 -0.00208 0.00018 84 3PY -0.00764 -0.00502 0.00011 0.00043 85 3PZ 0.00402 0.00269 -0.00004 -0.00013 0.00025 86 10 H 1S -0.01590 -0.01247 0.00081 0.00017 -0.00056 87 2S -0.01247 -0.00768 0.00141 -0.00024 -0.00086 88 3PX -0.00081 -0.00141 -0.00008 0.00003 0.00003 89 3PY 0.00017 -0.00024 -0.00003 -0.00002 -0.00001 90 3PZ 0.00056 0.00086 0.00003 0.00001 0.00001 86 87 88 89 90 86 10 H 1S 0.22016 87 2S 0.18154 0.16775 88 3PX 0.00326 0.00208 0.00018 89 3PY -0.00764 -0.00502 -0.00011 0.00043 90 3PZ -0.00402 -0.00269 -0.00004 0.00013 0.00025 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05318 2 2S -0.01439 0.33233 3 2PX 0.00000 0.00000 0.40853 4 2PY 0.00000 0.00000 0.00000 0.40929 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.33925 6 3S -0.02864 0.20383 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.07425 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.07270 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.11199 10 4XX -0.00128 -0.00347 0.00000 0.00000 0.00000 11 4YY -0.00124 -0.00407 0.00000 0.00000 0.00000 12 4ZZ -0.00095 -0.01021 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 -0.00085 -0.00145 -0.00237 -0.00014 17 2S -0.00085 0.01526 0.01839 0.03013 0.00179 18 2PX -0.00148 0.01927 0.00456 0.03881 -0.00057 19 2PY -0.00227 0.02967 0.03812 0.01901 0.00966 20 2PZ -0.00014 0.00188 -0.00056 0.00993 0.02601 21 3S -0.00077 0.01414 0.01361 0.02589 0.00137 22 3PX -0.00082 0.01010 -0.00193 0.01310 -0.00103 23 3PY -0.00128 0.01354 0.01401 -0.00011 0.00503 24 3PZ -0.00009 0.00089 -0.00096 0.00543 0.04237 25 4XX 0.00001 -0.00026 -0.00100 0.00028 0.00003 26 4YY -0.00007 0.00062 0.00182 -0.00181 0.00018 27 4ZZ 0.00001 -0.00052 -0.00046 -0.00075 0.00006 28 4XY -0.00023 0.00205 0.00031 0.00172 0.00035 29 4XZ -0.00002 0.00017 0.00005 0.00044 0.00070 30 4YZ -0.00002 0.00010 0.00018 0.00003 0.00119 31 3 H 1S 0.00000 -0.00023 -0.00004 -0.00058 -0.00007 32 2S 0.00020 -0.00373 0.00010 -0.00804 -0.00121 33 3PX 0.00000 0.00000 0.00000 0.00001 0.00000 34 3PY 0.00000 0.00001 0.00001 0.00005 0.00002 35 3PZ 0.00000 0.00000 0.00000 0.00002 0.00000 36 4 H 1S 0.00000 -0.00022 -0.00054 -0.00016 0.00000 37 2S 0.00022 -0.00324 -0.00732 -0.00151 0.00001 38 3PX 0.00000 0.00001 0.00004 0.00002 0.00000 39 3PY 0.00000 0.00001 0.00003 0.00001 0.00000 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 41 5 C 1S 0.00000 -0.00029 -0.00174 0.00000 -0.00009 42 2S -0.00029 0.00702 0.03172 0.00000 0.00146 43 2PX -0.00174 0.03172 0.08072 0.00000 0.00571 44 2PY 0.00000 0.00000 0.00000 0.00063 0.00000 45 2PZ -0.00009 0.00146 0.00571 0.00000 0.00381 46 3S -0.00039 0.00741 0.03064 0.00000 0.00340 47 3PX -0.00116 0.01659 0.01901 0.00000 0.00305 48 3PY 0.00000 0.00000 0.00000 0.00397 0.00000 49 3PZ -0.00012 0.00104 0.00189 0.00000 0.00439 50 4XX -0.00018 0.00322 0.00203 0.00000 0.00055 51 4YY 0.00000 -0.00042 -0.00114 0.00000 -0.00007 52 4ZZ 0.00000 -0.00027 -0.00059 0.00000 0.00003 53 4XY 0.00000 0.00000 0.00000 0.00150 0.00000 54 4XZ -0.00002 0.00028 0.00065 0.00000 0.00098 55 4YZ 0.00000 0.00000 0.00000 0.00010 0.00000 56 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 2S 0.00000 -0.00006 -0.00024 -0.00005 0.00000 58 2PX 0.00000 -0.00023 -0.00055 -0.00011 0.00000 59 2PY 0.00000 -0.00004 -0.00018 0.00000 0.00000 60 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 61 3S 0.00008 -0.00146 -0.00198 -0.00163 0.00001 62 3PX 0.00017 -0.00244 -0.00063 -0.00053 -0.00009 63 3PY 0.00003 -0.00040 -0.00136 0.00000 -0.00001 64 3PZ 0.00000 0.00000 -0.00001 0.00003 -0.00110 65 4XX 0.00000 0.00003 0.00015 0.00001 0.00000 66 4YY 0.00000 0.00000 -0.00002 0.00000 0.00000 67 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4XY 0.00000 0.00000 0.00004 0.00000 0.00000 69 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00000 0.00011 0.00043 0.00005 0.00000 73 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 74 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 75 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 8 H 1S 0.00000 0.00000 -0.00002 0.00000 0.00000 77 2S 0.00002 -0.00045 -0.00110 0.00008 0.00011 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 9 H 1S -0.00196 0.03177 0.01138 0.06960 0.01594 82 2S -0.00152 0.01710 0.00816 0.04610 0.01085 83 3PX -0.00003 0.00034 0.00048 0.00068 0.00018 84 3PY -0.00020 0.00228 0.00071 0.00067 0.00096 85 3PZ -0.00005 0.00052 0.00019 0.00101 0.00032 86 10 H 1S 0.00000 -0.00019 -0.00054 -0.00010 -0.00004 87 2S 0.00020 -0.00333 -0.00756 -0.00164 -0.00086 88 3PX 0.00000 0.00001 0.00005 0.00001 0.00001 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3S 0.21193 7 3PX 0.00000 0.04846 8 3PY 0.00000 0.00000 0.05129 9 3PZ 0.00000 0.00000 0.00000 0.12207 10 4XX -0.00153 0.00000 0.00000 0.00000 0.00146 11 4YY -0.00246 0.00000 0.00000 0.00000 -0.00022 12 4ZZ -0.00634 0.00000 0.00000 0.00000 0.00006 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S -0.00052 -0.00061 -0.00110 -0.00007 0.00000 17 2S 0.01025 0.00750 0.01268 0.00078 -0.00021 18 2PX 0.01156 -0.00005 0.00759 -0.00122 -0.00100 19 2PY 0.01626 0.01326 -0.00003 0.00461 0.00030 20 2PZ 0.00092 -0.00128 0.00480 0.04017 0.00005 21 3S 0.00266 0.00541 0.01348 0.00052 -0.00038 22 3PX 0.00623 0.00130 0.00509 -0.00159 -0.00108 23 3PY 0.00744 0.00934 0.00177 0.00456 0.00018 24 3PZ 0.00005 -0.00178 0.00478 0.07030 -0.00008 25 4XX -0.00009 -0.00077 0.00056 -0.00007 0.00007 26 4YY 0.00076 0.00081 -0.00127 0.00031 -0.00023 27 4ZZ -0.00066 -0.00041 -0.00021 -0.00015 0.00000 28 4XY 0.00057 -0.00003 0.00001 0.00004 0.00000 29 4XZ 0.00005 0.00000 0.00006 0.00046 -0.00001 30 4YZ 0.00003 -0.00001 0.00000 0.00067 -0.00004 31 3 H 1S -0.00171 -0.00061 -0.00205 -0.00011 -0.00001 32 2S -0.00672 -0.00045 -0.00854 -0.00120 -0.00049 33 3PX 0.00001 -0.00001 0.00003 -0.00001 0.00000 34 3PY 0.00001 0.00002 0.00002 0.00011 0.00000 35 3PZ -0.00001 -0.00001 0.00010 0.00007 0.00000 36 4 H 1S -0.00204 -0.00030 0.00026 0.00000 0.00013 37 2S -0.00602 -0.00438 0.00014 0.00001 0.00115 38 3PX -0.00002 0.00008 0.00007 0.00000 0.00000 39 3PY 0.00003 0.00010 0.00000 0.00000 0.00000 40 3PZ 0.00000 0.00000 0.00000 0.00015 0.00000 41 5 C 1S -0.00039 -0.00116 0.00000 -0.00012 -0.00018 42 2S 0.00741 0.01659 0.00000 0.00104 0.00322 43 2PX 0.03064 0.01901 0.00000 0.00189 0.00203 44 2PY 0.00000 0.00000 0.00397 0.00000 0.00000 45 2PZ 0.00340 0.00305 0.00000 0.00439 0.00055 46 3S 0.00237 0.01550 0.00000 0.00364 0.00382 47 3PX 0.01550 0.00341 0.00000 0.00200 0.00115 48 3PY 0.00000 0.00000 0.00211 0.00000 0.00000 49 3PZ 0.00365 0.00200 0.00000 0.00343 0.00034 50 4XX 0.00382 0.00115 0.00000 0.00034 -0.00004 51 4YY -0.00178 -0.00163 0.00000 -0.00015 -0.00005 52 4ZZ -0.00049 -0.00031 0.00000 -0.00012 -0.00005 53 4XY 0.00000 0.00000 0.00047 0.00000 0.00000 54 4XZ 0.00010 0.00009 0.00000 0.00091 -0.00001 55 4YZ 0.00000 0.00000 0.00004 0.00000 0.00000 56 6 C 1S 0.00004 0.00015 0.00000 0.00000 0.00000 57 2S -0.00068 -0.00224 -0.00012 0.00003 0.00001 58 2PX -0.00351 -0.00518 0.00098 0.00000 0.00004 59 2PY 0.00059 -0.00054 -0.00002 0.00001 0.00003 60 2PZ 0.00001 0.00000 0.00000 -0.00074 0.00000 61 3S -0.00287 -0.00567 -0.00225 0.00012 0.00005 62 3PX -0.00742 -0.00333 0.00164 -0.00016 0.00007 63 3PY 0.00124 -0.00093 -0.00039 0.00001 0.00011 64 3PZ 0.00006 0.00002 0.00001 -0.00423 0.00001 65 4XX 0.00042 0.00072 0.00003 0.00000 0.00000 66 4YY -0.00016 -0.00023 0.00001 0.00000 0.00000 67 4ZZ -0.00002 -0.00002 -0.00003 0.00000 0.00000 68 4XY 0.00004 0.00006 0.00000 0.00000 0.00000 69 4XZ 0.00000 0.00000 0.00000 0.00003 0.00000 70 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 7 H 1S 0.00009 0.00023 -0.00001 0.00000 0.00000 72 2S 0.00141 0.00292 0.00008 -0.00008 0.00000 73 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 74 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 75 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 8 H 1S -0.00065 -0.00070 -0.00043 -0.00003 0.00000 77 2S -0.00445 -0.00280 -0.00071 0.00045 -0.00006 78 3PX 0.00000 -0.00001 0.00002 0.00000 0.00000 79 3PY -0.00001 -0.00002 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 9 H 1S 0.03754 0.00543 0.03167 0.00695 -0.00128 82 2S 0.02421 0.00643 0.02976 0.00715 -0.00279 83 3PX 0.00021 0.00031 0.00009 0.00004 0.00000 84 3PY 0.00105 0.00008 -0.00003 0.00024 -0.00006 85 3PZ 0.00024 0.00006 0.00026 0.00060 -0.00001 86 10 H 1S -0.00404 -0.00235 -0.00011 -0.00078 0.00001 87 2S -0.01527 -0.00815 -0.00087 -0.00303 -0.00024 88 3PX 0.00004 0.00010 0.00004 0.00004 0.00000 89 3PY -0.00004 -0.00004 0.00000 0.00001 0.00000 90 3PZ 0.00000 0.00002 -0.00001 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00121 12 4ZZ 0.00012 0.00087 13 4XY 0.00000 0.00000 0.00101 14 4XZ 0.00000 0.00000 0.00000 0.00073 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00056 16 2 C 1S -0.00007 0.00001 -0.00024 -0.00002 -0.00001 17 2S 0.00065 -0.00051 0.00210 0.00018 0.00009 18 2PX 0.00191 -0.00041 0.00026 0.00004 0.00021 19 2PY -0.00183 -0.00063 0.00154 0.00039 -0.00001 20 2PZ 0.00018 0.00006 0.00034 0.00078 0.00123 21 3S 0.00082 -0.00089 0.00083 0.00008 0.00001 22 3PX 0.00103 -0.00030 -0.00002 0.00001 0.00000 23 3PY -0.00119 -0.00016 0.00001 0.00007 0.00000 24 3PZ 0.00037 -0.00016 0.00005 0.00060 0.00076 25 4XX -0.00023 0.00000 0.00000 -0.00001 -0.00005 26 4YY 0.00007 0.00002 -0.00011 0.00002 0.00004 27 4ZZ 0.00002 0.00002 -0.00006 0.00000 0.00000 28 4XY -0.00010 -0.00006 0.00006 0.00000 0.00000 29 4XZ 0.00002 0.00001 0.00001 0.00001 0.00003 30 4YZ 0.00004 0.00000 0.00000 0.00002 -0.00001 31 3 H 1S 0.00013 0.00001 -0.00001 0.00000 0.00004 32 2S 0.00112 0.00019 -0.00010 0.00000 0.00015 33 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 4 H 1S -0.00002 0.00000 0.00004 0.00000 0.00000 37 2S -0.00050 0.00001 0.00005 0.00000 0.00000 38 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5 C 1S 0.00000 0.00000 0.00000 -0.00002 0.00000 42 2S -0.00042 -0.00027 0.00000 0.00028 0.00000 43 2PX -0.00114 -0.00059 0.00000 0.00065 0.00000 44 2PY 0.00000 0.00000 0.00150 0.00000 0.00010 45 2PZ -0.00007 0.00003 0.00000 0.00098 0.00000 46 3S -0.00178 -0.00049 0.00000 0.00010 0.00000 47 3PX -0.00163 -0.00031 0.00000 0.00009 0.00000 48 3PY 0.00000 0.00000 0.00047 0.00000 0.00004 49 3PZ -0.00015 -0.00012 0.00000 0.00091 0.00000 50 4XX -0.00005 -0.00005 0.00000 -0.00001 0.00000 51 4YY 0.00003 0.00001 0.00000 0.00001 0.00000 52 4ZZ 0.00001 0.00001 0.00000 0.00001 0.00000 53 4XY 0.00000 0.00000 -0.00016 0.00000 -0.00002 54 4XZ 0.00001 0.00001 0.00000 -0.00011 0.00000 55 4YZ 0.00000 0.00000 -0.00002 0.00000 0.00001 56 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 2S 0.00000 0.00000 0.00001 0.00000 0.00000 58 2PX 0.00000 0.00000 0.00006 0.00000 0.00000 59 2PY 0.00000 0.00000 0.00001 0.00000 0.00000 60 2PZ 0.00000 0.00000 0.00000 0.00002 0.00000 61 3S 0.00004 0.00004 0.00013 0.00000 0.00000 62 3PX 0.00016 0.00002 0.00018 0.00000 0.00000 63 3PY 0.00000 -0.00002 0.00000 -0.00001 0.00000 64 3PZ -0.00001 0.00000 -0.00001 0.00027 0.00000 65 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 66 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 67 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 69 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00000 0.00000 0.00000 0.00000 0.00000 73 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 74 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 75 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00006 0.00000 -0.00003 0.00000 0.00001 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 9 H 1S 0.00219 -0.00058 0.00125 0.00018 0.00144 82 2S 0.00319 -0.00003 0.00033 0.00004 0.00030 83 3PX -0.00001 -0.00001 -0.00002 -0.00001 0.00001 84 3PY 0.00003 -0.00008 0.00001 0.00001 0.00004 85 3PZ -0.00003 0.00000 0.00001 0.00000 -0.00002 86 10 H 1S 0.00001 0.00000 0.00006 0.00002 0.00001 87 2S 0.00026 0.00006 0.00025 0.00005 0.00004 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 2 C 1S 2.05396 17 2S -0.01433 0.32585 18 2PX 0.00000 0.00000 0.41001 19 2PY 0.00000 0.00000 0.00000 0.39857 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.34499 21 3S -0.02947 0.21353 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.08286 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.08466 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.12742 25 4XX -0.00126 -0.00389 0.00000 0.00000 0.00000 26 4YY -0.00123 -0.00441 0.00000 0.00000 0.00000 27 4ZZ -0.00096 -0.01058 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 H 1S -0.00211 0.03373 0.00994 0.07081 0.01758 32 2S -0.00158 0.01972 0.00694 0.04425 0.01041 33 3PX -0.00003 0.00030 0.00063 0.00049 0.00015 34 3PY -0.00021 0.00242 0.00057 0.00072 0.00103 35 3PZ -0.00005 0.00058 0.00015 0.00104 0.00034 36 4 H 1S -0.00211 0.03368 0.09457 0.00009 0.00445 37 2S -0.00155 0.01982 0.05985 0.00009 0.00325 38 3PX -0.00028 0.00314 0.00239 0.00001 0.00034 39 3PY 0.00000 0.00000 0.00000 0.00116 0.00000 40 3PZ -0.00001 0.00014 0.00031 0.00000 0.00099 41 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 2S 0.00000 -0.00006 -0.00023 -0.00004 0.00000 43 2PX 0.00000 -0.00024 -0.00055 -0.00018 0.00000 44 2PY 0.00000 -0.00005 -0.00011 0.00000 0.00000 45 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 46 3S 0.00004 -0.00068 -0.00351 0.00059 0.00001 47 3PX 0.00015 -0.00224 -0.00518 -0.00054 0.00000 48 3PY 0.00000 -0.00012 0.00098 -0.00002 0.00000 49 3PZ 0.00000 0.00003 0.00000 0.00001 -0.00074 50 4XX 0.00000 0.00001 0.00004 0.00003 0.00000 51 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 52 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 4XY 0.00000 0.00001 0.00006 0.00001 0.00000 54 4XZ 0.00000 0.00000 0.00000 0.00000 0.00002 55 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 58 2PX 0.00000 -0.00001 -0.00002 0.00000 0.00000 59 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 3S 0.00001 -0.00017 -0.00066 0.00000 -0.00005 62 3PX 0.00002 -0.00038 -0.00030 0.00000 0.00007 63 3PY 0.00000 0.00000 0.00000 0.00003 0.00000 64 3PZ 0.00000 -0.00004 -0.00002 0.00000 -0.00042 65 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 66 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 67 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 69 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00000 0.00000 0.00001 0.00000 0.00000 73 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 74 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 75 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00008 0.00036 0.00000 0.00011 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 9 H 1S 0.00000 -0.00025 -0.00004 -0.00060 -0.00009 82 2S 0.00025 -0.00396 -0.00027 -0.00846 -0.00111 83 3PX 0.00000 0.00000 0.00000 0.00001 0.00000 84 3PY 0.00000 0.00001 0.00001 0.00006 0.00003 85 3PZ 0.00000 0.00000 0.00000 0.00002 0.00000 86 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00015 0.00038 0.00008 -0.00007 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3S 0.22825 22 3PX 0.00000 0.05618 23 3PY 0.00000 0.00000 0.06140 24 3PZ 0.00000 0.00000 0.00000 0.15464 25 4XX -0.00264 0.00000 0.00000 0.00000 0.00136 26 4YY -0.00271 0.00000 0.00000 0.00000 -0.00022 27 4ZZ -0.00688 0.00000 0.00000 0.00000 0.00009 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 H 1S 0.04003 0.00422 0.03441 0.00866 -0.00140 32 2S 0.02529 0.00544 0.03281 0.00713 -0.00317 33 3PX 0.00014 0.00042 0.00008 0.00005 0.00000 34 3PY 0.00120 0.00006 -0.00002 0.00027 -0.00006 35 3PZ 0.00029 0.00004 0.00027 0.00070 -0.00001 36 4 H 1S 0.03355 0.04671 -0.00002 0.00195 0.00440 37 2S 0.01532 0.04466 0.00002 0.00257 0.00471 38 3PX 0.00145 0.00009 0.00000 0.00008 0.00006 39 3PY 0.00000 0.00000 0.00060 0.00000 0.00000 40 3PZ 0.00006 0.00009 0.00000 0.00100 -0.00001 41 5 C 1S 0.00008 0.00017 0.00003 0.00000 0.00000 42 2S -0.00146 -0.00244 -0.00040 0.00000 0.00003 43 2PX -0.00198 -0.00063 -0.00136 -0.00001 0.00015 44 2PY -0.00163 -0.00053 0.00000 0.00003 0.00001 45 2PZ 0.00001 -0.00009 -0.00001 -0.00110 0.00000 46 3S -0.00287 -0.00741 0.00124 0.00006 0.00042 47 3PX -0.00567 -0.00333 -0.00093 0.00002 0.00072 48 3PY -0.00226 0.00164 -0.00039 0.00001 0.00003 49 3PZ 0.00012 -0.00016 0.00001 -0.00423 0.00000 50 4XX 0.00005 0.00007 0.00011 0.00001 0.00000 51 4YY 0.00004 0.00016 0.00000 -0.00001 0.00000 52 4ZZ 0.00004 0.00002 -0.00002 0.00000 0.00000 53 4XY 0.00013 0.00018 0.00000 -0.00001 0.00000 54 4XZ 0.00000 0.00000 -0.00001 0.00027 0.00000 55 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 6 C 1S 0.00001 0.00002 0.00000 0.00000 0.00000 57 2S -0.00017 -0.00038 0.00000 -0.00004 0.00000 58 2PX -0.00066 -0.00030 0.00000 -0.00002 0.00000 59 2PY 0.00000 0.00000 0.00003 0.00000 0.00000 60 2PZ -0.00005 0.00007 0.00000 -0.00042 0.00000 61 3S -0.00148 -0.00263 0.00000 -0.00030 -0.00001 62 3PX -0.00263 0.00066 0.00000 0.00034 0.00000 63 3PY 0.00000 0.00000 0.00013 0.00000 0.00000 64 3PZ -0.00030 0.00034 0.00000 -0.00322 0.00001 65 4XX -0.00001 0.00000 0.00000 0.00001 0.00000 66 4YY 0.00001 0.00000 0.00000 0.00000 0.00000 67 4ZZ 0.00000 0.00001 0.00000 0.00000 0.00000 68 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 69 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00005 0.00008 0.00000 0.00000 0.00000 73 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 74 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 75 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 8 H 1S 0.00006 0.00019 -0.00011 0.00002 0.00000 77 2S 0.00117 0.00228 -0.00017 0.00078 -0.00003 78 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 9 H 1S -0.00350 -0.00024 -0.00258 -0.00032 -0.00001 82 2S -0.01239 -0.00034 -0.01021 -0.00108 -0.00048 83 3PX 0.00002 -0.00002 0.00005 -0.00001 0.00000 84 3PY 0.00002 0.00003 0.00005 0.00011 0.00000 85 3PZ -0.00001 -0.00001 0.00011 0.00008 0.00000 86 10 H 1S 0.00012 0.00013 0.00004 -0.00007 0.00000 87 2S 0.00176 0.00187 0.00044 -0.00061 -0.00003 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00119 27 4ZZ 0.00014 0.00089 28 4XY 0.00000 0.00000 0.00070 29 4XZ 0.00000 0.00000 0.00000 0.00037 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00053 31 3 H 1S 0.00210 -0.00058 0.00106 0.00015 0.00146 32 2S 0.00302 0.00005 0.00024 0.00002 0.00029 33 3PX -0.00002 -0.00001 -0.00003 -0.00001 0.00000 34 3PY 0.00003 -0.00008 0.00001 0.00001 0.00004 35 3PZ -0.00004 0.00000 0.00001 0.00000 -0.00003 36 4 H 1S -0.00128 -0.00081 0.00001 0.00049 0.00000 37 2S -0.00332 -0.00100 0.00000 0.00009 0.00000 38 3PX -0.00005 -0.00007 0.00000 0.00002 0.00000 39 3PY 0.00000 0.00000 -0.00007 0.00000 -0.00001 40 3PZ 0.00000 0.00001 0.00000 -0.00006 0.00000 41 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 2S 0.00000 0.00000 0.00000 0.00000 0.00000 43 2PX -0.00002 0.00000 0.00004 0.00000 0.00000 44 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 3S -0.00016 -0.00002 0.00004 0.00000 0.00000 47 3PX -0.00023 -0.00002 0.00006 0.00000 0.00000 48 3PY 0.00001 -0.00003 0.00000 0.00000 0.00000 49 3PZ 0.00000 0.00000 0.00000 0.00003 0.00000 50 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 51 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 52 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 54 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 2S 0.00000 0.00000 0.00000 0.00000 0.00000 58 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 3S 0.00001 0.00000 0.00000 0.00000 0.00000 62 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 63 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 64 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 66 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 67 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 69 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00000 0.00000 0.00000 0.00000 0.00000 73 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 74 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 75 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00001 0.00000 0.00001 0.00001 0.00000 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 9 H 1S 0.00014 0.00001 -0.00001 0.00000 0.00004 82 2S 0.00109 0.00021 -0.00010 0.00000 0.00014 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00000 0.00000 0.00000 0.00000 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 3 H 1S 0.21792 32 2S 0.11273 0.15223 33 3PX 0.00000 0.00000 0.00017 34 3PY 0.00000 0.00000 0.00000 0.00043 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.00026 36 4 H 1S -0.00059 -0.00919 0.00006 0.00000 0.00001 37 2S -0.00943 -0.02947 0.00023 -0.00010 0.00000 38 3PX 0.00002 -0.00008 0.00000 0.00000 0.00000 39 3PY 0.00004 0.00017 0.00000 0.00000 0.00000 40 3PZ 0.00001 0.00004 0.00000 0.00000 0.00000 41 5 C 1S 0.00000 0.00002 0.00000 0.00000 0.00000 42 2S 0.00000 -0.00045 0.00000 0.00000 0.00000 43 2PX -0.00002 -0.00110 0.00000 0.00000 0.00000 44 2PY 0.00000 0.00008 0.00000 0.00000 0.00000 45 2PZ 0.00000 0.00011 0.00000 0.00000 0.00000 46 3S -0.00065 -0.00445 0.00000 -0.00001 0.00000 47 3PX -0.00070 -0.00280 -0.00001 -0.00002 0.00000 48 3PY -0.00043 -0.00071 0.00002 0.00000 0.00000 49 3PZ -0.00003 0.00045 0.00000 0.00000 0.00000 50 4XX 0.00000 -0.00006 0.00000 0.00000 0.00000 51 4YY 0.00000 0.00006 0.00000 0.00000 0.00000 52 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 4XY 0.00000 -0.00003 0.00000 0.00000 0.00000 54 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4YZ 0.00000 0.00001 0.00000 0.00000 0.00000 56 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 2S 0.00000 0.00008 0.00000 0.00000 0.00000 58 2PX 0.00000 0.00036 0.00000 0.00000 0.00000 59 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 2PZ 0.00000 0.00011 0.00000 0.00000 0.00000 61 3S 0.00006 0.00117 0.00000 0.00000 0.00000 62 3PX 0.00019 0.00228 0.00001 0.00000 0.00000 63 3PY -0.00011 -0.00017 0.00000 0.00000 0.00000 64 3PZ 0.00002 0.00078 0.00000 0.00000 0.00000 65 4XX 0.00000 -0.00003 0.00000 0.00000 0.00000 66 4YY 0.00000 0.00001 0.00000 0.00000 0.00000 67 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 69 4XZ 0.00000 0.00001 0.00000 0.00000 0.00000 70 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00000 -0.00013 0.00000 0.00000 0.00000 73 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 74 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 75 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 8 H 1S 0.00000 0.00010 0.00000 0.00000 0.00000 77 2S 0.00010 0.00141 0.00001 0.00000 0.00001 78 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00001 0.00000 0.00000 0.00000 81 9 H 1S 0.00000 0.00043 0.00000 0.00000 0.00000 82 2S 0.00040 0.00498 0.00000 0.00000 0.00000 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 10 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 87 2S 0.00001 0.00017 0.00000 0.00000 0.00000 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 4 H 1S 0.21909 37 2S 0.11499 0.15519 38 3PX 0.00000 0.00000 0.00052 39 3PY 0.00000 0.00000 0.00000 0.00014 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00020 41 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 2S 0.00000 0.00011 0.00000 0.00000 0.00000 43 2PX 0.00000 0.00043 0.00000 0.00000 0.00000 44 2PY 0.00000 0.00005 0.00000 0.00000 0.00000 45 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 3S 0.00009 0.00141 0.00000 0.00000 0.00000 47 3PX 0.00023 0.00292 0.00000 0.00000 0.00000 48 3PY -0.00001 0.00008 0.00000 0.00000 0.00000 49 3PZ 0.00000 -0.00008 0.00000 0.00000 0.00000 50 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 51 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 52 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 54 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 2S 0.00000 0.00000 0.00000 0.00000 0.00000 58 2PX 0.00000 0.00001 0.00000 0.00000 0.00000 59 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 3S 0.00000 0.00005 0.00000 0.00000 0.00000 62 3PX 0.00000 0.00008 0.00000 0.00000 0.00000 63 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 64 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 66 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 67 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 69 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00000 0.00000 0.00000 0.00000 0.00000 73 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 74 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 75 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00013 0.00000 0.00000 0.00000 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 9 H 1S -0.00001 -0.00104 0.00000 0.00000 0.00000 82 2S -0.00106 -0.00548 -0.00002 -0.00003 0.00000 83 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 84 3PY 0.00000 -0.00003 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 -0.00020 0.00000 0.00000 0.00000 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 5 C 1S 2.05318 42 2S -0.01439 0.33233 43 2PX 0.00000 0.00000 0.40853 44 2PY 0.00000 0.00000 0.00000 0.40929 45 2PZ 0.00000 0.00000 0.00000 0.00000 0.33926 46 3S -0.02864 0.20383 0.00000 0.00000 0.00000 47 3PX 0.00000 0.00000 0.07425 0.00000 0.00000 48 3PY 0.00000 0.00000 0.00000 0.07270 0.00000 49 3PZ 0.00000 0.00000 0.00000 0.00000 0.11199 50 4XX -0.00128 -0.00347 0.00000 0.00000 0.00000 51 4YY -0.00124 -0.00407 0.00000 0.00000 0.00000 52 4ZZ -0.00095 -0.01021 0.00000 0.00000 0.00000 53 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 54 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 6 C 1S 0.00000 -0.00085 -0.00145 -0.00237 -0.00014 57 2S -0.00085 0.01526 0.01839 0.03013 0.00179 58 2PX -0.00148 0.01928 0.00456 0.03882 -0.00057 59 2PY -0.00227 0.02967 0.03813 0.01900 0.00966 60 2PZ -0.00014 0.00188 -0.00057 0.00993 0.02601 61 3S -0.00077 0.01414 0.01361 0.02589 0.00137 62 3PX -0.00082 0.01010 -0.00194 0.01310 -0.00103 63 3PY -0.00128 0.01354 0.01401 -0.00011 0.00503 64 3PZ -0.00009 0.00089 -0.00096 0.00543 0.04237 65 4XX 0.00001 -0.00026 -0.00100 0.00028 0.00003 66 4YY -0.00007 0.00062 0.00182 -0.00181 0.00018 67 4ZZ 0.00001 -0.00052 -0.00046 -0.00075 0.00006 68 4XY -0.00023 0.00205 0.00031 0.00172 0.00035 69 4XZ -0.00002 0.00017 0.00005 0.00044 0.00070 70 4YZ -0.00002 0.00010 0.00018 0.00003 0.00119 71 7 H 1S 0.00000 -0.00022 -0.00054 -0.00016 0.00000 72 2S 0.00022 -0.00324 -0.00732 -0.00151 0.00001 73 3PX 0.00000 0.00001 0.00004 0.00002 0.00000 74 3PY 0.00000 0.00001 0.00003 0.00001 0.00000 75 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 76 8 H 1S 0.00000 -0.00023 -0.00004 -0.00058 -0.00007 77 2S 0.00020 -0.00373 0.00010 -0.00804 -0.00121 78 3PX 0.00000 0.00000 0.00000 0.00001 0.00000 79 3PY 0.00000 0.00001 0.00001 0.00005 0.00002 80 3PZ 0.00000 0.00000 0.00000 0.00002 0.00000 81 9 H 1S 0.00000 -0.00019 -0.00054 -0.00010 -0.00004 82 2S 0.00020 -0.00333 -0.00756 -0.00164 -0.00086 83 3PX 0.00000 0.00001 0.00005 0.00001 0.00001 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 10 H 1S -0.00196 0.03177 0.01137 0.06960 0.01594 87 2S -0.00152 0.01710 0.00815 0.04610 0.01086 88 3PX -0.00003 0.00034 0.00048 0.00068 0.00018 89 3PY -0.00020 0.00228 0.00071 0.00067 0.00096 90 3PZ -0.00005 0.00052 0.00019 0.00101 0.00032 46 47 48 49 50 46 3S 0.21192 47 3PX 0.00000 0.04846 48 3PY 0.00000 0.00000 0.05129 49 3PZ 0.00000 0.00000 0.00000 0.12205 50 4XX -0.00153 0.00000 0.00000 0.00000 0.00147 51 4YY -0.00246 0.00000 0.00000 0.00000 -0.00022 52 4ZZ -0.00634 0.00000 0.00000 0.00000 0.00006 53 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 54 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 6 C 1S -0.00052 -0.00061 -0.00110 -0.00007 0.00000 57 2S 0.01025 0.00750 0.01268 0.00078 -0.00021 58 2PX 0.01156 -0.00005 0.00759 -0.00122 -0.00100 59 2PY 0.01626 0.01326 -0.00003 0.00461 0.00030 60 2PZ 0.00092 -0.00129 0.00479 0.04017 0.00006 61 3S 0.00267 0.00541 0.01348 0.00052 -0.00038 62 3PX 0.00623 0.00130 0.00509 -0.00159 -0.00108 63 3PY 0.00744 0.00934 0.00178 0.00456 0.00018 64 3PZ 0.00005 -0.00178 0.00478 0.07030 -0.00008 65 4XX -0.00009 -0.00077 0.00056 -0.00007 0.00007 66 4YY 0.00076 0.00081 -0.00127 0.00031 -0.00023 67 4ZZ -0.00066 -0.00041 -0.00021 -0.00015 0.00000 68 4XY 0.00057 -0.00003 0.00001 0.00004 0.00000 69 4XZ 0.00005 0.00000 0.00006 0.00046 -0.00001 70 4YZ 0.00003 -0.00001 0.00000 0.00067 -0.00004 71 7 H 1S -0.00204 -0.00030 0.00026 0.00000 0.00013 72 2S -0.00602 -0.00438 0.00014 0.00001 0.00115 73 3PX -0.00002 0.00008 0.00007 0.00000 0.00000 74 3PY 0.00003 0.00010 0.00000 0.00000 0.00000 75 3PZ 0.00000 0.00000 0.00000 0.00015 0.00000 76 8 H 1S -0.00172 -0.00061 -0.00205 -0.00011 -0.00001 77 2S -0.00672 -0.00045 -0.00854 -0.00120 -0.00049 78 3PX 0.00001 -0.00001 0.00003 -0.00001 0.00000 79 3PY 0.00001 0.00002 0.00002 0.00011 0.00000 80 3PZ -0.00001 -0.00001 0.00010 0.00007 0.00000 81 9 H 1S -0.00404 -0.00235 -0.00011 -0.00078 0.00001 82 2S -0.01527 -0.00815 -0.00087 -0.00303 -0.00024 83 3PX 0.00004 0.00010 0.00004 0.00004 0.00000 84 3PY -0.00004 -0.00004 0.00000 0.00001 0.00000 85 3PZ 0.00000 0.00002 -0.00001 0.00000 0.00000 86 10 H 1S 0.03753 0.00543 0.03167 0.00696 -0.00128 87 2S 0.02421 0.00643 0.02976 0.00716 -0.00279 88 3PX 0.00021 0.00031 0.00009 0.00004 0.00000 89 3PY 0.00105 0.00008 -0.00003 0.00024 -0.00006 90 3PZ 0.00024 0.00006 0.00026 0.00060 -0.00001 51 52 53 54 55 51 4YY 0.00121 52 4ZZ 0.00012 0.00087 53 4XY 0.00000 0.00000 0.00101 54 4XZ 0.00000 0.00000 0.00000 0.00073 55 4YZ 0.00000 0.00000 0.00000 0.00000 0.00056 56 6 C 1S -0.00007 0.00001 -0.00024 -0.00002 -0.00001 57 2S 0.00065 -0.00051 0.00210 0.00018 0.00009 58 2PX 0.00191 -0.00041 0.00026 0.00004 0.00021 59 2PY -0.00183 -0.00063 0.00154 0.00039 -0.00001 60 2PZ 0.00018 0.00006 0.00034 0.00079 0.00123 61 3S 0.00082 -0.00089 0.00083 0.00008 0.00001 62 3PX 0.00103 -0.00030 -0.00002 0.00001 0.00000 63 3PY -0.00119 -0.00016 0.00001 0.00007 0.00000 64 3PZ 0.00037 -0.00016 0.00005 0.00060 0.00076 65 4XX -0.00023 0.00000 0.00000 -0.00001 -0.00005 66 4YY 0.00007 0.00002 -0.00011 0.00002 0.00004 67 4ZZ 0.00002 0.00002 -0.00006 0.00000 0.00000 68 4XY -0.00010 -0.00006 0.00006 0.00000 0.00000 69 4XZ 0.00002 0.00001 0.00001 0.00001 0.00003 70 4YZ 0.00004 0.00000 0.00000 0.00002 -0.00001 71 7 H 1S -0.00002 0.00000 0.00004 0.00000 0.00000 72 2S -0.00050 0.00001 0.00005 0.00000 0.00000 73 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 74 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 75 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 8 H 1S 0.00013 0.00001 -0.00001 0.00000 0.00004 77 2S 0.00112 0.00019 -0.00010 0.00000 0.00015 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 9 H 1S 0.00001 0.00000 0.00006 0.00002 0.00001 82 2S 0.00026 0.00006 0.00025 0.00005 0.00004 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 10 H 1S 0.00219 -0.00058 0.00125 0.00018 0.00144 87 2S 0.00319 -0.00003 0.00033 0.00004 0.00030 88 3PX -0.00001 -0.00001 -0.00002 -0.00001 0.00001 89 3PY 0.00003 -0.00008 0.00001 0.00001 0.00004 90 3PZ -0.00003 0.00000 0.00001 0.00000 -0.00002 56 57 58 59 60 56 6 C 1S 2.05395 57 2S -0.01433 0.32585 58 2PX 0.00000 0.00000 0.41001 59 2PY 0.00000 0.00000 0.00000 0.39857 60 2PZ 0.00000 0.00000 0.00000 0.00000 0.34500 61 3S -0.02947 0.21353 0.00000 0.00000 0.00000 62 3PX 0.00000 0.00000 0.08286 0.00000 0.00000 63 3PY 0.00000 0.00000 0.00000 0.08466 0.00000 64 3PZ 0.00000 0.00000 0.00000 0.00000 0.12742 65 4XX -0.00126 -0.00389 0.00000 0.00000 0.00000 66 4YY -0.00123 -0.00441 0.00000 0.00000 0.00000 67 4ZZ -0.00096 -0.01058 0.00000 0.00000 0.00000 68 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 69 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 7 H 1S -0.00211 0.03368 0.09457 0.00009 0.00445 72 2S -0.00155 0.01982 0.05985 0.00009 0.00325 73 3PX -0.00028 0.00314 0.00239 0.00001 0.00034 74 3PY 0.00000 0.00000 0.00000 0.00116 0.00000 75 3PZ -0.00001 0.00014 0.00031 0.00000 0.00099 76 8 H 1S -0.00211 0.03373 0.00994 0.07081 0.01759 77 2S -0.00158 0.01972 0.00693 0.04424 0.01042 78 3PX -0.00003 0.00030 0.00063 0.00049 0.00015 79 3PY -0.00021 0.00242 0.00057 0.00072 0.00103 80 3PZ -0.00005 0.00058 0.00015 0.00104 0.00034 81 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 82 2S 0.00000 0.00015 0.00038 0.00008 -0.00007 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 10 H 1S 0.00000 -0.00025 -0.00004 -0.00060 -0.00009 87 2S 0.00025 -0.00396 -0.00027 -0.00846 -0.00111 88 3PX 0.00000 0.00000 0.00000 0.00001 0.00000 89 3PY 0.00000 0.00001 0.00001 0.00005 0.00003 90 3PZ 0.00000 0.00000 0.00000 0.00002 0.00000 61 62 63 64 65 61 3S 0.22825 62 3PX 0.00000 0.05618 63 3PY 0.00000 0.00000 0.06140 64 3PZ 0.00000 0.00000 0.00000 0.15464 65 4XX -0.00264 0.00000 0.00000 0.00000 0.00136 66 4YY -0.00271 0.00000 0.00000 0.00000 -0.00022 67 4ZZ -0.00688 0.00000 0.00000 0.00000 0.00009 68 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 69 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 7 H 1S 0.03355 0.04671 -0.00002 0.00195 0.00440 72 2S 0.01532 0.04467 0.00002 0.00257 0.00471 73 3PX 0.00145 0.00009 0.00000 0.00008 0.00006 74 3PY 0.00000 0.00000 0.00060 0.00000 0.00000 75 3PZ 0.00006 0.00009 0.00000 0.00100 -0.00001 76 8 H 1S 0.04003 0.00422 0.03441 0.00867 -0.00140 77 2S 0.02529 0.00543 0.03281 0.00713 -0.00317 78 3PX 0.00014 0.00042 0.00008 0.00005 0.00000 79 3PY 0.00120 0.00006 -0.00002 0.00027 -0.00006 80 3PZ 0.00029 0.00004 0.00027 0.00070 -0.00001 81 9 H 1S 0.00012 0.00013 0.00004 -0.00007 0.00000 82 2S 0.00176 0.00187 0.00044 -0.00061 -0.00003 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 10 H 1S -0.00350 -0.00024 -0.00258 -0.00032 -0.00001 87 2S -0.01239 -0.00034 -0.01021 -0.00108 -0.00048 88 3PX 0.00002 -0.00002 0.00005 -0.00001 0.00000 89 3PY 0.00002 0.00003 0.00005 0.00011 0.00000 90 3PZ -0.00001 -0.00001 0.00011 0.00008 0.00000 66 67 68 69 70 66 4YY 0.00119 67 4ZZ 0.00014 0.00089 68 4XY 0.00000 0.00000 0.00070 69 4XZ 0.00000 0.00000 0.00000 0.00037 70 4YZ 0.00000 0.00000 0.00000 0.00000 0.00053 71 7 H 1S -0.00128 -0.00081 0.00001 0.00049 0.00000 72 2S -0.00332 -0.00100 0.00000 0.00009 0.00000 73 3PX -0.00005 -0.00007 0.00000 0.00002 0.00000 74 3PY 0.00000 0.00000 -0.00007 0.00000 -0.00001 75 3PZ 0.00000 0.00001 0.00000 -0.00006 0.00000 76 8 H 1S 0.00210 -0.00057 0.00106 0.00015 0.00146 77 2S 0.00302 0.00005 0.00024 0.00002 0.00029 78 3PX -0.00002 -0.00001 -0.00003 -0.00001 0.00000 79 3PY 0.00003 -0.00008 0.00001 0.00001 0.00004 80 3PZ -0.00004 0.00000 0.00001 0.00000 -0.00003 81 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 82 2S 0.00000 0.00000 0.00000 0.00000 0.00000 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 10 H 1S 0.00014 0.00001 -0.00001 0.00000 0.00004 87 2S 0.00109 0.00021 -0.00010 0.00000 0.00014 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 71 7 H 1S 0.21908 72 2S 0.11499 0.15519 73 3PX 0.00000 0.00000 0.00052 74 3PY 0.00000 0.00000 0.00000 0.00014 75 3PZ 0.00000 0.00000 0.00000 0.00000 0.00020 76 8 H 1S -0.00059 -0.00943 0.00002 0.00004 0.00001 77 2S -0.00919 -0.02947 -0.00008 0.00017 0.00004 78 3PX 0.00006 0.00023 0.00000 0.00000 0.00000 79 3PY 0.00000 -0.00010 0.00000 0.00000 0.00000 80 3PZ 0.00001 0.00000 0.00000 0.00000 0.00000 81 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 82 2S 0.00000 -0.00020 0.00000 0.00000 0.00000 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 10 H 1S -0.00001 -0.00104 0.00000 0.00000 0.00000 87 2S -0.00106 -0.00548 -0.00002 -0.00003 0.00000 88 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 89 3PY 0.00000 -0.00003 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 8 H 1S 0.21792 77 2S 0.11273 0.15223 78 3PX 0.00000 0.00000 0.00017 79 3PY 0.00000 0.00000 0.00000 0.00043 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00026 81 9 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 82 2S 0.00001 0.00017 0.00000 0.00000 0.00000 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 10 H 1S 0.00000 0.00043 0.00000 0.00000 0.00000 87 2S 0.00040 0.00498 0.00000 0.00000 0.00000 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 81 9 H 1S 0.22016 82 2S 0.11950 0.16774 83 3PX 0.00000 0.00000 0.00018 84 3PY 0.00000 0.00000 0.00000 0.00043 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00025 86 10 H 1S -0.00001 -0.00046 0.00000 0.00000 0.00000 87 2S -0.00046 -0.00130 -0.00004 0.00000 -0.00001 88 3PX 0.00000 -0.00004 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 86 87 88 89 90 86 10 H 1S 0.22016 87 2S 0.11951 0.16775 88 3PX 0.00000 0.00000 0.00018 89 3PY 0.00000 0.00000 0.00000 0.00043 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00025 Gross orbital populations: 1 1 1 C 1S 1.99186 2 2S 0.71400 3 2PX 0.73602 4 2PY 0.73191 5 2PZ 0.58647 6 3S 0.50814 7 3PX 0.19187 8 3PY 0.22841 9 3PZ 0.37633 10 4XX 0.00004 11 4YY -0.00356 12 4ZZ -0.02163 13 4XY 0.00976 14 4XZ 0.00637 15 4YZ 0.00497 16 2 C 1S 1.99177 17 2S 0.71002 18 2PX 0.73863 19 2PY 0.72095 20 2PZ 0.59304 21 3S 0.56079 22 3PX 0.26026 23 3PY 0.25348 24 3PZ 0.41729 25 4XX -0.00279 26 4YY -0.00481 27 4ZZ -0.02274 28 4XY 0.00665 29 4XZ 0.00311 30 4YZ 0.00466 31 3 H 1S 0.53437 32 2S 0.35124 33 3PX 0.00269 34 3PY 0.00653 35 3PZ 0.00372 36 4 H 1S 0.53641 37 2S 0.35267 38 3PX 0.00783 39 3PY 0.00218 40 3PZ 0.00294 41 5 C 1S 1.99186 42 2S 0.71400 43 2PX 0.73602 44 2PY 0.73190 45 2PZ 0.58648 46 3S 0.50813 47 3PX 0.19187 48 3PY 0.22843 49 3PZ 0.37631 50 4XX 0.00004 51 4YY -0.00356 52 4ZZ -0.02163 53 4XY 0.00976 54 4XZ 0.00637 55 4YZ 0.00497 56 6 C 1S 1.99177 57 2S 0.71002 58 2PX 0.73863 59 2PY 0.72094 60 2PZ 0.59305 61 3S 0.56079 62 3PX 0.26026 63 3PY 0.25349 64 3PZ 0.41728 65 4XX -0.00279 66 4YY -0.00481 67 4ZZ -0.02274 68 4XY 0.00665 69 4XZ 0.00311 70 4YZ 0.00467 71 7 H 1S 0.53640 72 2S 0.35268 73 3PX 0.00783 74 3PY 0.00218 75 3PZ 0.00294 76 8 H 1S 0.53437 77 2S 0.35124 78 3PX 0.00269 79 3PY 0.00653 80 3PZ 0.00372 81 9 H 1S 0.53480 82 2S 0.36066 83 3PX 0.00276 84 3PY 0.00635 85 3PZ 0.00356 86 10 H 1S 0.53480 87 2S 0.36066 88 3PX 0.00275 89 3PY 0.00635 90 3PZ 0.00356 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.758497 0.670662 -0.033506 -0.023687 0.416438 -0.045882 2 C 0.670662 4.899127 0.382352 0.371566 -0.045885 -0.012965 3 H -0.033506 0.382352 0.596477 -0.048274 -0.010745 0.004734 4 H -0.023687 0.371566 -0.048274 0.605107 0.005207 0.000140 5 C 0.416438 -0.045885 -0.010745 0.005207 4.758473 0.670663 6 C -0.045882 -0.012965 0.004734 0.000140 0.670663 4.899132 7 H 0.005206 0.000140 -0.000137 0.000004 -0.023684 0.371566 8 H -0.010743 0.004732 0.001648 -0.000137 -0.033505 0.382350 9 H 0.371850 -0.043602 0.005816 -0.007690 -0.047857 0.004194 10 H -0.047867 0.004194 0.000187 -0.000202 0.371847 -0.043598 7 8 9 10 1 C 0.005206 -0.010743 0.371850 -0.047867 2 C 0.000140 0.004732 -0.043602 0.004194 3 H -0.000137 0.001648 0.005816 0.000187 4 H 0.000004 -0.000137 -0.007690 -0.000202 5 C -0.023684 -0.033505 -0.047857 0.371847 6 C 0.371566 0.382350 0.004194 -0.043598 7 H 0.605101 -0.048271 -0.000202 -0.007691 8 H -0.048271 0.596472 0.000186 0.005816 9 H -0.000202 0.000186 0.627768 -0.002330 10 H -0.007691 0.005816 -0.002330 0.627779 Mulliken charges: 1 1 C -0.060967 2 C -0.230321 3 H 0.101449 4 H 0.097967 5 C -0.060951 6 C -0.230334 7 H 0.097969 8 H 0.101452 9 H 0.091868 10 H 0.091867 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.030902 2 C -0.030905 5 C 0.030916 6 C -0.030913 Electronic spatial extent (au): = 304.7816 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1136 Z= 0.0000 Tot= 0.1136 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.2978 YY= -22.9232 ZZ= -26.8860 XY= 0.0002 XZ= -0.6803 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0712 YY= 1.4458 ZZ= -2.5170 XY= 0.0002 XZ= -0.6803 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.6417 ZZZ= -0.0001 XYY= 0.0005 XXY= -1.5682 XXZ= -0.0003 XZZ= -0.0002 YZZ= 0.2909 YYZ= -0.0001 XYZ= -2.1787 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -264.8878 YYYY= -90.2399 ZZZZ= -36.5804 XXXY= 0.0000 XXXZ= -4.9799 YYYX= 0.0008 YYYZ= 0.0005 ZZZX= -0.4598 ZZZY= 0.0004 XXYY= -62.3066 XXZZ= -57.8628 YYZZ= -21.1080 XXYZ= 0.0003 YYXZ= -0.3789 ZZXY= 0.0002 N-N= 1.049084908271D+02 E-N=-5.703476984799D+02 KE= 1.544534766423D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.192273 15.877342 2 O -10.191955 15.883495 3 O -10.180386 15.880022 4 O -10.180383 15.879968 5 O -0.800686 1.535135 6 O -0.723291 1.600958 7 O -0.616188 1.369705 8 O -0.530718 1.276400 9 O -0.481005 0.961707 10 O -0.435485 1.288909 11 O -0.424294 1.148605 12 O -0.372937 1.134872 13 O -0.338891 1.207138 14 O -0.296658 1.059825 15 O -0.236429 1.122658 16 V -0.013840 1.257592 17 V 0.060606 1.331707 18 V 0.117519 0.943692 19 V 0.134682 1.000993 20 V 0.150424 0.954433 21 V 0.167246 1.060715 22 V 0.187298 1.304925 23 V 0.215926 1.002237 24 V 0.322710 1.234923 25 V 0.335775 1.439313 26 V 0.396649 1.316677 27 V 0.481301 1.532981 28 V 0.534965 1.698470 29 V 0.539305 1.971962 30 V 0.564892 2.135967 31 V 0.584003 1.990937 32 V 0.645877 1.616101 33 V 0.657122 2.251928 34 V 0.663302 2.270680 35 V 0.687034 2.280507 36 V 0.693453 2.313114 37 V 0.822856 2.514396 38 V 0.825533 2.466038 39 V 0.850541 2.643496 40 V 0.869864 2.488990 41 V 0.891568 1.904530 42 V 0.933920 2.531461 43 V 0.935517 2.553896 44 V 0.968613 2.644983 45 V 1.093690 2.251479 46 V 1.131987 2.243171 47 V 1.151975 2.172786 48 V 1.228842 2.340416 49 V 1.410981 2.489414 50 V 1.411685 2.511933 51 V 1.462219 2.497751 52 V 1.469010 2.482427 53 V 1.601087 2.672329 54 V 1.758194 3.010974 55 V 1.853088 3.075916 56 V 1.918247 3.071172 57 V 1.928663 3.066950 58 V 1.930956 3.046849 59 V 1.950566 3.187376 60 V 2.042036 3.196934 61 V 2.050931 3.184724 62 V 2.123971 3.100001 63 V 2.145402 3.125334 64 V 2.167638 3.176857 65 V 2.230718 3.244504 66 V 2.373809 3.518047 67 V 2.400667 3.307052 68 V 2.419378 3.471348 69 V 2.450914 3.418035 70 V 2.478257 3.862396 71 V 2.528627 4.122237 72 V 2.548485 3.552947 73 V 2.649835 3.677689 74 V 2.651490 3.771370 75 V 2.670071 3.761229 76 V 2.712510 3.860105 77 V 2.805201 4.031539 78 V 2.846443 4.317759 79 V 3.006848 4.436121 80 V 3.137274 4.749906 81 V 3.245325 4.839357 82 V 3.264616 4.903604 83 V 3.383949 5.237303 84 V 3.436042 5.310924 85 V 3.617985 5.431606 86 V 3.803477 5.484089 87 V 4.166645 10.014956 88 V 4.237874 10.037463 89 V 4.403818 9.739845 90 V 4.611904 9.699509 Total kinetic energy from orbitals= 1.544534766423D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003573209 0.001859365 -0.000441884 2 6 -0.006949512 -0.002463521 0.001639592 3 1 0.006414899 -0.000809556 -0.003281279 4 1 -0.004078516 0.004115977 0.003958830 5 6 -0.003588721 0.001890472 0.000431704 6 6 0.006968369 -0.002454033 -0.001631287 7 1 0.004062974 0.004110994 -0.003960218 8 1 -0.006416343 -0.000814017 0.003280328 9 1 -0.003925497 -0.002714734 -0.003086092 10 1 0.003939138 -0.002720949 0.003090307 ------------------------------------------------------------------- Cartesian Forces: Max 0.006968369 RMS 0.003722153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007312187 RMS 0.003591865 Search for a local minimum. Step number 1 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01152 0.02121 0.02121 0.02969 0.02969 Eigenvalues --- 0.02969 0.02969 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.34386 0.34387 0.35642 0.35858 0.35858 Eigenvalues --- 0.35980 0.35983 0.58699 0.58701 RFO step: Lambda=-2.67276138D-03 EMin= 1.15187975D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03820530 RMS(Int)= 0.00076536 Iteration 2 RMS(Cart)= 0.00126165 RMS(Int)= 0.00003291 Iteration 3 RMS(Cart)= 0.00000065 RMS(Int)= 0.00003291 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51985 0.00174 0.00000 0.00296 0.00296 2.52281 R2 2.77946 0.00461 0.00000 0.01283 0.01283 2.79229 R3 2.06682 -0.00226 0.00000 -0.00652 -0.00652 2.06031 R4 2.04305 0.00400 0.00000 0.01106 0.01106 2.05411 R5 2.04109 0.00487 0.00000 0.01344 0.01344 2.05453 R6 2.51983 0.00175 0.00000 0.00296 0.00296 2.52280 R7 2.06684 -0.00226 0.00000 -0.00653 -0.00653 2.06031 R8 2.04112 0.00486 0.00000 0.01340 0.01340 2.05453 R9 2.04304 0.00400 0.00000 0.01107 0.01107 2.05411 A1 2.16670 0.00367 0.00000 0.01644 0.01644 2.18314 A2 2.12014 -0.00654 0.00000 -0.03721 -0.03722 2.08293 A3 1.99626 0.00288 0.00000 0.02070 0.02069 2.01696 A4 2.15476 -0.00468 0.00000 -0.02877 -0.02877 2.12599 A5 2.15122 -0.00263 0.00000 -0.01620 -0.01621 2.13501 A6 1.97719 0.00731 0.00000 0.04494 0.04494 2.02213 A7 2.16679 0.00365 0.00000 0.01637 0.01637 2.18315 A8 1.99611 0.00290 0.00000 0.02083 0.02082 2.01693 A9 2.12021 -0.00655 0.00000 -0.03727 -0.03727 2.08294 A10 2.15117 -0.00263 0.00000 -0.01617 -0.01618 2.13500 A11 2.15478 -0.00468 0.00000 -0.02879 -0.02879 2.12599 A12 1.97721 0.00731 0.00000 0.04493 0.04493 2.02213 D1 0.00492 -0.00122 0.00000 -0.03620 -0.03624 -0.03133 D2 -3.12898 -0.00106 0.00000 -0.03124 -0.03129 3.12291 D3 3.13206 -0.00133 0.00000 -0.04239 -0.04235 3.08972 D4 -0.00184 -0.00117 0.00000 -0.03744 -0.03739 -0.03923 D5 -0.77777 0.00078 0.00000 0.06127 0.06117 -0.71660 D6 2.37719 0.00096 0.00000 0.06761 0.06761 2.44481 D7 2.37735 0.00096 0.00000 0.06751 0.06751 2.44485 D8 -0.75088 0.00114 0.00000 0.07385 0.07395 -0.67693 D9 -3.12895 -0.00106 0.00000 -0.03133 -0.03138 3.12286 D10 0.00474 -0.00121 0.00000 -0.03605 -0.03610 -0.03136 D11 -0.00163 -0.00117 0.00000 -0.03765 -0.03760 -0.03923 D12 3.13205 -0.00133 0.00000 -0.04236 -0.04232 3.08973 Item Value Threshold Converged? Maximum Force 0.007312 0.000450 NO RMS Force 0.003592 0.000300 NO Maximum Displacement 0.103454 0.001800 NO RMS Displacement 0.038169 0.001200 NO Predicted change in Energy=-1.390664D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.086756 0.414137 -0.013214 2 6 0 -0.738944 -0.608959 -0.245056 3 1 0 -0.391402 -1.534869 -0.696110 4 1 0 -1.798896 -0.566105 -0.006960 5 6 0 1.537972 0.414169 -0.291274 6 6 0 2.363737 -0.608863 -0.059410 7 1 0 3.423673 -0.565949 -0.297561 8 1 0 2.016272 -1.534775 0.391696 9 1 0 -0.313867 1.341882 0.396021 10 1 0 1.938512 1.341922 -0.700581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335012 0.000000 3 H 2.119813 1.086988 0.000000 4 H 2.125229 1.087209 1.842408 0.000000 5 C 1.477614 2.496652 2.772206 3.489478 0.000000 6 C 2.496659 3.108230 2.975511 4.163183 1.335007 7 H 3.489475 4.163171 3.956318 5.230648 2.125215 8 H 2.772227 2.975534 2.642010 3.956356 2.119811 9 H 1.090268 2.097010 3.078061 2.451146 2.182277 10 H 2.182260 3.343981 3.701952 4.253222 1.090271 6 7 8 9 10 6 C 0.000000 7 H 1.087208 0.000000 8 H 1.086987 1.842411 0.000000 9 H 3.344008 4.253244 3.701989 0.000000 10 H 2.097017 2.451143 3.078068 2.505144 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] 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 0.726046 0.542654 -0.136737 2 6 0 1.551036 -0.480415 0.097735 3 1 0 1.202094 -1.406327 0.547701 4 1 0 2.611735 -0.437536 -0.137005 5 6 0 -0.726043 0.542651 0.136726 6 6 0 -1.551042 -0.480407 -0.097734 7 1 0 -2.611728 -0.437518 0.137060 8 1 0 -1.202125 -1.406317 -0.547722 9 1 0 1.127938 1.470403 -0.544718 10 1 0 -1.127902 1.470400 0.544748 --------------------------------------------------------------------- Rotational constants (GHZ): 21.7454431 5.5212544 4.5551902 Standard basis: 6-31G(d,p) (6D, 7F) There are 90 symmetry adapted cartesian basis functions of A symmetry. There are 90 symmetry adapted basis functions of A symmetry. 90 basis functions, 154 primitive gaussians, 90 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.5846077183 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= 90 RedAO= T EigKep= 3.63D-03 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ssh214\Desktop\ts2\diene sat.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000002 0.001098 -0.000009 Ang= 0.13 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=9343844. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -155.995639558 A.U. after 11 cycles NFock= 11 Conv=0.11D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005268735 0.001648097 -0.000229265 2 6 -0.003370698 -0.003912345 -0.000171631 3 1 0.001193042 0.000632748 0.000020428 4 1 0.001109660 0.001541495 0.000462804 5 6 -0.005274332 0.001656344 0.000226642 6 6 0.003374101 -0.003914220 0.000171500 7 1 -0.001108956 0.001540634 -0.000461669 8 1 -0.001193264 0.000632343 -0.000020148 9 1 -0.000870502 0.000088558 -0.000781985 10 1 0.000872214 0.000086346 0.000783324 ------------------------------------------------------------------- Cartesian Forces: Max 0.005274332 RMS 0.002070586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003402300 RMS 0.001094577 Search for a local minimum. Step number 2 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.60D-03 DEPred=-1.39D-03 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 2.01D-01 DXNew= 5.0454D-01 6.0434D-01 Trust test= 1.15D+00 RLast= 2.01D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00997 0.02092 0.02093 0.02968 0.02969 Eigenvalues --- 0.02970 0.03089 0.12992 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16296 0.22001 0.22237 Eigenvalues --- 0.34381 0.34386 0.35560 0.35858 0.35907 Eigenvalues --- 0.35981 0.40225 0.58625 0.58700 RFO step: Lambda=-3.78778035D-04 EMin= 9.96996496D-03 Quartic linear search produced a step of 0.24137. Iteration 1 RMS(Cart)= 0.04680203 RMS(Int)= 0.00094145 Iteration 2 RMS(Cart)= 0.00135328 RMS(Int)= 0.00001081 Iteration 3 RMS(Cart)= 0.00000066 RMS(Int)= 0.00001081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52281 0.00194 0.00071 0.00375 0.00446 2.52727 R2 2.79229 -0.00340 0.00310 -0.01329 -0.01019 2.78210 R3 2.06031 0.00010 -0.00157 0.00112 -0.00045 2.05985 R4 2.05411 -0.00017 0.00267 -0.00185 0.00082 2.05493 R5 2.05453 -0.00092 0.00324 -0.00471 -0.00147 2.05306 R6 2.52280 0.00194 0.00072 0.00376 0.00447 2.52727 R7 2.06031 0.00010 -0.00158 0.00111 -0.00046 2.05985 R8 2.05453 -0.00092 0.00323 -0.00471 -0.00147 2.05305 R9 2.05411 -0.00017 0.00267 -0.00185 0.00082 2.05493 A1 2.18314 0.00001 0.00397 -0.00189 0.00208 2.18521 A2 2.08293 -0.00076 -0.00898 -0.00151 -0.01050 2.07243 A3 2.01696 0.00076 0.00499 0.00339 0.00839 2.02534 A4 2.12599 -0.00065 -0.00695 -0.00166 -0.00861 2.11738 A5 2.13501 -0.00144 -0.00391 -0.00922 -0.01314 2.12187 A6 2.02213 0.00210 0.01085 0.01092 0.02176 2.04389 A7 2.18315 0.00000 0.00395 -0.00189 0.00206 2.18521 A8 2.01693 0.00076 0.00503 0.00340 0.00843 2.02536 A9 2.08294 -0.00076 -0.00900 -0.00152 -0.01052 2.07242 A10 2.13500 -0.00144 -0.00391 -0.00921 -0.01312 2.12188 A11 2.12599 -0.00066 -0.00695 -0.00167 -0.00862 2.11737 A12 2.02213 0.00210 0.01084 0.01091 0.02176 2.04389 D1 -0.03133 0.00002 -0.00875 0.00586 -0.00290 -0.03423 D2 3.12291 -0.00005 -0.00755 0.00237 -0.00519 3.11772 D3 3.08972 0.00000 -0.01022 0.00562 -0.00459 3.08512 D4 -0.03923 -0.00006 -0.00903 0.00213 -0.00688 -0.04611 D5 -0.71660 0.00076 0.01477 0.07105 0.08578 -0.63081 D6 2.44481 0.00079 0.01632 0.07138 0.08770 2.53251 D7 2.44485 0.00079 0.01629 0.07133 0.08763 2.53248 D8 -0.67693 0.00082 0.01785 0.07167 0.08955 -0.58738 D9 3.12286 -0.00005 -0.00757 0.00245 -0.00514 3.11772 D10 -0.03136 0.00002 -0.00871 0.00587 -0.00286 -0.03421 D11 -0.03923 -0.00006 -0.00908 0.00216 -0.00690 -0.04614 D12 3.08973 0.00000 -0.01021 0.00558 -0.00462 3.08511 Item Value Threshold Converged? Maximum Force 0.003402 0.000450 NO RMS Force 0.001095 0.000300 NO Maximum Displacement 0.116534 0.001800 NO RMS Displacement 0.046728 0.001200 NO Predicted change in Energy=-2.568126D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.087048 0.421010 -0.026645 2 6 0 -0.730427 -0.617896 -0.229063 3 1 0 -0.361872 -1.555918 -0.637436 4 1 0 -1.791349 -0.559549 -0.002403 5 6 0 1.537675 0.421054 -0.277882 6 6 0 2.355217 -0.617789 -0.075408 7 1 0 3.416134 -0.559387 -0.302064 8 1 0 1.986717 -1.555817 0.333004 9 1 0 -0.336164 1.358413 0.334362 10 1 0 1.960837 1.358469 -0.638914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337372 0.000000 3 H 2.117272 1.087422 0.000000 4 H 2.119070 1.086432 1.854569 0.000000 5 C 1.472222 2.495213 2.765135 3.481360 0.000000 6 C 2.495210 3.089467 2.928913 4.147618 1.337373 7 H 3.481357 4.147616 3.921591 5.216098 2.119070 8 H 2.765129 2.928905 2.541185 3.921585 2.117272 9 H 1.090027 2.092532 3.072194 2.430957 2.182832 10 H 2.182839 3.364060 3.726745 4.261788 1.090026 6 7 8 9 10 6 C 0.000000 7 H 1.086430 0.000000 8 H 1.087423 1.854567 0.000000 9 H 3.364048 4.261776 3.726730 0.000000 10 H 2.092527 2.430952 3.072191 2.494690 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] 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 0.726314 0.550216 -0.119688 2 6 0 1.542144 -0.488657 0.089423 3 1 0 1.170298 -1.426682 0.494795 4 1 0 2.604880 -0.430279 -0.128567 5 6 0 -0.726316 0.550216 0.119693 6 6 0 -1.542142 -0.488660 -0.089425 7 1 0 -2.604877 -0.430289 0.128559 8 1 0 -1.170287 -1.426685 -0.494791 9 1 0 1.152428 1.487625 -0.477250 10 1 0 -1.152444 1.487625 0.477235 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5599480 5.5920877 4.5620146 Standard basis: 6-31G(d,p) (6D, 7F) There are 90 symmetry adapted cartesian basis functions of A symmetry. There are 90 symmetry adapted basis functions of A symmetry. 90 basis functions, 154 primitive gaussians, 90 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.6966374854 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= 90 RedAO= T EigKep= 3.43D-03 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ssh214\Desktop\ts2\diene sat.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000001 0.001205 -0.000003 Ang= 0.14 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=9343844. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -155.995953145 A.U. after 10 cycles NFock= 10 Conv=0.82D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001424184 0.000602925 -0.000237762 2 6 -0.000551229 -0.001220708 0.000149185 3 1 -0.000648093 0.000436498 0.000218464 4 1 0.000691781 -0.000136799 -0.000210277 5 6 -0.001422742 0.000600788 0.000239343 6 6 0.000548921 -0.001221251 -0.000149467 7 1 -0.000690023 -0.000136460 0.000210184 8 1 0.000648223 0.000436750 -0.000218699 9 1 0.000088276 0.000318838 -0.000392513 10 1 -0.000089299 0.000319419 0.000391543 ------------------------------------------------------------------- Cartesian Forces: Max 0.001424184 RMS 0.000617695 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001070777 RMS 0.000478671 Search for a local minimum. Step number 3 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -3.14D-04 DEPred=-2.57D-04 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 1.81D-01 DXNew= 8.4853D-01 5.4428D-01 Trust test= 1.22D+00 RLast= 1.81D-01 DXMaxT set to 5.44D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00684 0.02083 0.02084 0.02969 0.02969 Eigenvalues --- 0.02976 0.03085 0.14967 0.15998 0.16000 Eigenvalues --- 0.16000 0.16062 0.17129 0.22001 0.22435 Eigenvalues --- 0.34372 0.34386 0.35833 0.35858 0.35981 Eigenvalues --- 0.36003 0.40300 0.57800 0.58700 RFO step: Lambda=-6.07944834D-05 EMin= 6.83527592D-03 Quartic linear search produced a step of 0.31274. Iteration 1 RMS(Cart)= 0.02643847 RMS(Int)= 0.00031462 Iteration 2 RMS(Cart)= 0.00046420 RMS(Int)= 0.00000166 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000166 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52727 0.00100 0.00139 0.00145 0.00284 2.53011 R2 2.78210 -0.00107 -0.00319 -0.00096 -0.00414 2.77795 R3 2.05985 0.00011 -0.00014 0.00009 -0.00005 2.05980 R4 2.05493 -0.00068 0.00026 -0.00187 -0.00161 2.05332 R5 2.05306 -0.00073 -0.00046 -0.00142 -0.00188 2.05118 R6 2.52727 0.00100 0.00140 0.00145 0.00284 2.53011 R7 2.05985 0.00011 -0.00014 0.00009 -0.00005 2.05980 R8 2.05305 -0.00072 -0.00046 -0.00142 -0.00188 2.05117 R9 2.05493 -0.00068 0.00026 -0.00187 -0.00161 2.05332 A1 2.18521 0.00050 0.00065 0.00348 0.00413 2.18935 A2 2.07243 -0.00002 -0.00328 0.00016 -0.00312 2.06931 A3 2.02534 -0.00048 0.00262 -0.00368 -0.00106 2.02428 A4 2.11738 0.00053 -0.00269 0.00410 0.00140 2.11878 A5 2.12187 -0.00015 -0.00411 0.00045 -0.00366 2.11822 A6 2.04389 -0.00038 0.00681 -0.00458 0.00222 2.04611 A7 2.18521 0.00050 0.00064 0.00349 0.00413 2.18934 A8 2.02536 -0.00048 0.00264 -0.00369 -0.00106 2.02430 A9 2.07242 -0.00002 -0.00329 0.00017 -0.00312 2.06930 A10 2.12188 -0.00015 -0.00410 0.00045 -0.00366 2.11822 A11 2.11737 0.00053 -0.00270 0.00410 0.00140 2.11878 A12 2.04389 -0.00038 0.00680 -0.00458 0.00222 2.04611 D1 -0.03423 -0.00004 -0.00091 -0.00297 -0.00388 -0.03811 D2 3.11772 0.00004 -0.00162 0.00101 -0.00062 3.11710 D3 3.08512 -0.00007 -0.00144 -0.00502 -0.00646 3.07867 D4 -0.04611 0.00000 -0.00215 -0.00105 -0.00320 -0.04931 D5 -0.63081 0.00034 0.02683 0.02339 0.05021 -0.58060 D6 2.53251 0.00036 0.02743 0.02531 0.05273 2.58524 D7 2.53248 0.00037 0.02740 0.02535 0.05276 2.58524 D8 -0.58738 0.00039 0.02801 0.02727 0.05528 -0.53210 D9 3.11772 0.00004 -0.00161 0.00098 -0.00063 3.11710 D10 -0.03421 -0.00004 -0.00089 -0.00299 -0.00388 -0.03810 D11 -0.04614 0.00000 -0.00216 -0.00102 -0.00318 -0.04931 D12 3.08511 -0.00007 -0.00145 -0.00499 -0.00644 3.07867 Item Value Threshold Converged? Maximum Force 0.001071 0.000450 NO RMS Force 0.000479 0.000300 NO Maximum Displacement 0.072937 0.001800 NO RMS Displacement 0.026457 0.001200 NO Predicted change in Energy=-5.066673D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.086789 0.423155 -0.034823 2 6 0 -0.729442 -0.622045 -0.218979 3 1 0 -0.359128 -1.568736 -0.602745 4 1 0 -1.791008 -0.554814 -0.002809 5 6 0 1.537934 0.423201 -0.269695 6 6 0 2.354233 -0.621939 -0.085489 7 1 0 3.415794 -0.554654 -0.301660 8 1 0 1.983974 -1.568638 0.298311 9 1 0 -0.343481 1.368501 0.295766 10 1 0 1.968150 1.368557 -0.600324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338877 0.000000 3 H 2.118728 1.086569 0.000000 4 H 2.117444 1.085436 1.854249 0.000000 5 C 1.470029 2.497220 2.770844 3.479884 0.000000 6 C 2.497216 3.086563 2.919984 4.146608 1.338878 7 H 3.479883 4.146608 3.920338 5.215371 2.117447 8 H 2.770836 2.919976 2.510384 3.920332 2.118728 9 H 1.090000 2.091937 3.071632 2.425617 2.180151 10 H 2.180159 3.374155 3.747521 4.264697 1.089999 6 7 8 9 10 6 C 0.000000 7 H 1.085435 0.000000 8 H 1.086570 1.854248 0.000000 9 H 3.374146 4.264691 3.747511 0.000000 10 H 2.091934 2.425616 3.071630 2.479236 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] 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 0.726747 0.553029 -0.109924 2 6 0 1.541066 -0.492139 0.082689 3 1 0 1.166833 -1.438834 0.462626 4 1 0 2.604808 -0.424877 -0.122490 5 6 0 -0.726749 0.553031 0.109925 6 6 0 -1.541064 -0.492141 -0.082691 7 1 0 -2.604806 -0.424888 0.122486 8 1 0 -1.166823 -1.438837 -0.462619 9 1 0 1.160382 1.498382 -0.436066 10 1 0 -1.160394 1.498379 0.436064 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5046778 5.6086764 4.5522743 Standard basis: 6-31G(d,p) (6D, 7F) There are 90 symmetry adapted cartesian basis functions of A symmetry. There are 90 symmetry adapted basis functions of A symmetry. 90 basis functions, 154 primitive gaussians, 90 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.6929699287 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= 90 RedAO= T EigKep= 3.34D-03 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ssh214\Desktop\ts2\diene sat.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000223 0.000000 Ang= -0.03 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=9343844. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -155.996018619 A.U. after 10 cycles NFock= 10 Conv=0.13D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000260168 -0.000283782 -0.000250208 2 6 0.000635042 0.000588383 0.000185275 3 1 -0.000539236 -0.000107105 0.000171756 4 1 0.000058014 -0.000363751 -0.000196202 5 6 0.000261703 -0.000287117 0.000250613 6 6 -0.000636447 0.000588137 -0.000185962 7 1 -0.000057398 -0.000363362 0.000196238 8 1 0.000539433 -0.000106753 -0.000171478 9 1 0.000213079 0.000167271 -0.000060197 10 1 -0.000214023 0.000168080 0.000060165 ------------------------------------------------------------------- Cartesian Forces: Max 0.000636447 RMS 0.000324558 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000644706 RMS 0.000269923 Search for a local minimum. Step number 4 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -6.55D-05 DEPred=-5.07D-05 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 1.07D-01 DXNew= 9.1537D-01 3.2056D-01 Trust test= 1.29D+00 RLast= 1.07D-01 DXMaxT set to 5.44D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00461 0.02083 0.02092 0.02969 0.02970 Eigenvalues --- 0.02976 0.03215 0.15615 0.15998 0.16000 Eigenvalues --- 0.16000 0.16141 0.17131 0.21828 0.22001 Eigenvalues --- 0.34386 0.34387 0.35858 0.35862 0.35955 Eigenvalues --- 0.35981 0.39375 0.58700 0.59930 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-6.81405227D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.47014 -0.47014 Iteration 1 RMS(Cart)= 0.01951863 RMS(Int)= 0.00017431 Iteration 2 RMS(Cart)= 0.00025400 RMS(Int)= 0.00000053 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53011 -0.00021 0.00134 -0.00098 0.00036 2.53047 R2 2.77795 -0.00013 -0.00195 0.00041 -0.00153 2.77642 R3 2.05980 0.00004 -0.00002 0.00002 -0.00001 2.05979 R4 2.05332 -0.00015 -0.00076 0.00015 -0.00060 2.05271 R5 2.05118 -0.00012 -0.00089 0.00029 -0.00059 2.05058 R6 2.53011 -0.00021 0.00134 -0.00098 0.00036 2.53047 R7 2.05980 0.00004 -0.00002 0.00002 -0.00001 2.05979 R8 2.05117 -0.00012 -0.00088 0.00029 -0.00059 2.05058 R9 2.05332 -0.00015 -0.00076 0.00015 -0.00060 2.05271 A1 2.18935 0.00038 0.00194 0.00170 0.00364 2.19299 A2 2.06931 0.00009 -0.00147 0.00068 -0.00079 2.06852 A3 2.02428 -0.00046 -0.00050 -0.00234 -0.00284 2.02144 A4 2.11878 0.00048 0.00066 0.00264 0.00330 2.12208 A5 2.11822 0.00017 -0.00172 0.00140 -0.00032 2.11790 A6 2.04611 -0.00064 0.00105 -0.00402 -0.00297 2.04314 A7 2.18934 0.00038 0.00194 0.00170 0.00365 2.19299 A8 2.02430 -0.00047 -0.00050 -0.00235 -0.00285 2.02144 A9 2.06930 0.00009 -0.00147 0.00069 -0.00078 2.06852 A10 2.11822 0.00016 -0.00172 0.00140 -0.00032 2.11790 A11 2.11878 0.00048 0.00066 0.00265 0.00330 2.12208 A12 2.04611 -0.00064 0.00104 -0.00401 -0.00297 2.04314 D1 -0.03811 0.00008 -0.00183 0.00333 0.00150 -0.03661 D2 3.11710 0.00004 -0.00029 0.00090 0.00061 3.11770 D3 3.07867 0.00010 -0.00304 0.00511 0.00207 3.08074 D4 -0.04931 0.00006 -0.00150 0.00268 0.00118 -0.04813 D5 -0.58060 0.00018 0.02361 0.01217 0.03578 -0.54482 D6 2.58524 0.00016 0.02479 0.01040 0.03520 2.62044 D7 2.58524 0.00016 0.02480 0.01039 0.03520 2.62043 D8 -0.53210 0.00013 0.02599 0.00863 0.03462 -0.49749 D9 3.11710 0.00004 -0.00029 0.00091 0.00061 3.11771 D10 -0.03810 0.00008 -0.00183 0.00332 0.00149 -0.03661 D11 -0.04931 0.00006 -0.00149 0.00268 0.00118 -0.04813 D12 3.07867 0.00010 -0.00303 0.00508 0.00206 3.08073 Item Value Threshold Converged? Maximum Force 0.000645 0.000450 NO RMS Force 0.000270 0.000300 YES Maximum Displacement 0.053697 0.001800 NO RMS Displacement 0.019539 0.001200 NO Predicted change in Energy=-1.773750D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.086221 0.424431 -0.041042 2 6 0 -0.729506 -0.623604 -0.212255 3 1 0 -0.360220 -1.578835 -0.574330 4 1 0 -1.792349 -0.551331 -0.005783 5 6 0 1.538502 0.424475 -0.263478 6 6 0 2.354296 -0.623501 -0.092217 7 1 0 3.417136 -0.551170 -0.298685 8 1 0 1.985070 -1.578740 0.269899 9 1 0 -0.346511 1.375403 0.269583 10 1 0 1.971175 1.375460 -0.574139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339067 0.000000 3 H 2.120562 1.086249 0.000000 4 H 2.117163 1.085122 1.852027 0.000000 5 C 1.469217 2.498990 2.777594 3.480398 0.000000 6 C 2.498989 3.086137 2.917824 4.148173 1.339068 7 H 3.480398 4.148175 3.924347 5.217712 2.117165 8 H 2.777590 2.917821 2.492611 3.924342 2.120562 9 H 1.089996 2.091621 3.072442 2.424577 2.177542 10 H 2.177544 3.379481 3.763411 4.266106 1.089995 6 7 8 9 10 6 C 0.000000 7 H 1.085122 0.000000 8 H 1.086249 1.852026 0.000000 9 H 3.379478 4.266104 3.763406 0.000000 10 H 2.091620 2.424578 3.072441 2.466482 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] 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 0.727372 0.554399 -0.102850 2 6 0 1.541108 -0.493605 0.077766 3 1 0 1.167710 -1.448841 0.435587 4 1 0 2.606255 -0.421302 -0.116459 5 6 0 -0.727373 0.554400 0.102852 6 6 0 -1.541107 -0.493606 -0.077766 7 1 0 -2.606256 -0.421305 0.116452 8 1 0 -1.167706 -1.448841 -0.435585 9 1 0 1.163620 1.505378 -0.408494 10 1 0 -1.163624 1.505378 0.408490 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4936072 5.6145576 4.5430787 Standard basis: 6-31G(d,p) (6D, 7F) There are 90 symmetry adapted cartesian basis functions of A symmetry. There are 90 symmetry adapted basis functions of A symmetry. 90 basis functions, 154 primitive gaussians, 90 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.6853336098 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= 90 RedAO= T EigKep= 3.28D-03 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ssh214\Desktop\ts2\diene sat.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000055 0.000000 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=9343844. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -155.996041680 A.U. after 9 cycles NFock= 9 Conv=0.20D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000633080 -0.000347971 -0.000074547 2 6 0.000539961 0.000729209 0.000184159 3 1 -0.000235886 -0.000191588 0.000018257 4 1 -0.000138724 -0.000230653 -0.000105380 5 6 0.000633622 -0.000349091 0.000074836 6 6 -0.000540190 0.000729379 -0.000184015 7 1 0.000138599 -0.000230529 0.000105225 8 1 0.000235904 -0.000191528 -0.000018361 9 1 0.000119447 0.000041262 -0.000003456 10 1 -0.000119652 0.000041510 0.000003281 ------------------------------------------------------------------- Cartesian Forces: Max 0.000729379 RMS 0.000324326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000380550 RMS 0.000182846 Search for a local minimum. Step number 5 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.31D-05 DEPred=-1.77D-05 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 7.11D-02 DXNew= 9.1537D-01 2.1340D-01 Trust test= 1.30D+00 RLast= 7.11D-02 DXMaxT set to 5.44D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00393 0.02083 0.02095 0.02969 0.02970 Eigenvalues --- 0.02986 0.03121 0.12841 0.15683 0.15998 Eigenvalues --- 0.16000 0.16000 0.16209 0.21127 0.22001 Eigenvalues --- 0.34383 0.34386 0.35858 0.35885 0.35981 Eigenvalues --- 0.35982 0.42859 0.58700 0.61700 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-2.59175349D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.83798 -1.13628 0.29830 Iteration 1 RMS(Cart)= 0.00895275 RMS(Int)= 0.00003798 Iteration 2 RMS(Cart)= 0.00004840 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53047 -0.00035 -0.00055 -0.00013 -0.00068 2.52979 R2 2.77642 0.00035 -0.00005 0.00101 0.00096 2.77737 R3 2.05979 -0.00001 0.00001 -0.00007 -0.00006 2.05974 R4 2.05271 0.00008 -0.00003 0.00024 0.00022 2.05293 R5 2.05058 0.00010 0.00006 0.00014 0.00020 2.05079 R6 2.53047 -0.00035 -0.00055 -0.00013 -0.00068 2.52979 R7 2.05979 -0.00001 0.00001 -0.00007 -0.00006 2.05974 R8 2.05058 0.00010 0.00007 0.00014 0.00020 2.05079 R9 2.05271 0.00008 -0.00003 0.00024 0.00022 2.05293 A1 2.19299 0.00024 0.00182 0.00070 0.00252 2.19551 A2 2.06852 0.00001 0.00027 -0.00029 -0.00002 2.06850 A3 2.02144 -0.00025 -0.00207 -0.00044 -0.00251 2.01893 A4 2.12208 0.00022 0.00235 0.00022 0.00257 2.12465 A5 2.11790 0.00016 0.00082 0.00032 0.00114 2.11904 A6 2.04314 -0.00038 -0.00315 -0.00057 -0.00373 2.03942 A7 2.19299 0.00024 0.00182 0.00070 0.00252 2.19551 A8 2.02144 -0.00025 -0.00207 -0.00044 -0.00251 2.01893 A9 2.06852 0.00001 0.00028 -0.00029 -0.00002 2.06850 A10 2.11790 0.00016 0.00082 0.00032 0.00114 2.11904 A11 2.12208 0.00022 0.00235 0.00022 0.00257 2.12465 A12 2.04314 -0.00038 -0.00315 -0.00057 -0.00373 2.03942 D1 -0.03661 0.00003 0.00241 -0.00088 0.00153 -0.03508 D2 3.11770 0.00005 0.00069 0.00220 0.00289 3.12059 D3 3.08074 0.00003 0.00366 -0.00260 0.00106 3.08180 D4 -0.04813 0.00005 0.00194 0.00048 0.00242 -0.04571 D5 -0.54482 0.00003 0.01500 -0.00072 0.01428 -0.53055 D6 2.62044 0.00003 0.01376 0.00093 0.01469 2.63513 D7 2.62043 0.00003 0.01376 0.00095 0.01471 2.63514 D8 -0.49749 0.00003 0.01252 0.00260 0.01512 -0.48236 D9 3.11771 0.00005 0.00070 0.00217 0.00288 3.12059 D10 -0.03661 0.00003 0.00241 -0.00087 0.00153 -0.03508 D11 -0.04813 0.00005 0.00194 0.00048 0.00242 -0.04571 D12 3.08073 0.00003 0.00364 -0.00257 0.00107 3.08181 Item Value Threshold Converged? Maximum Force 0.000381 0.000450 YES RMS Force 0.000183 0.000300 YES Maximum Displacement 0.024357 0.001800 NO RMS Displacement 0.008960 0.001200 NO Predicted change in Energy=-4.389001D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.085612 0.424216 -0.043370 2 6 0 -0.730854 -0.623699 -0.208878 3 1 0 -0.364216 -1.583626 -0.561441 4 1 0 -1.794810 -0.548938 -0.008547 5 6 0 1.539111 0.424258 -0.261143 6 6 0 2.355646 -0.623597 -0.095591 7 1 0 3.419595 -0.548777 -0.295930 8 1 0 1.989069 -1.583534 0.257011 9 1 0 -0.346709 1.378114 0.258626 10 1 0 1.971370 1.378170 -0.563185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338707 0.000000 3 H 2.121833 1.086364 0.000000 4 H 2.117599 1.085229 1.850100 0.000000 5 C 1.469723 2.500738 2.782883 3.482233 0.000000 6 C 2.500738 3.088578 2.921699 4.152039 1.338707 7 H 3.482233 4.152038 3.931748 5.222318 2.117599 8 H 2.782883 2.921698 2.491549 3.931749 2.121833 9 H 1.089965 2.091263 3.073227 2.425264 2.176308 10 H 2.176308 3.381572 3.771896 4.266787 1.089965 6 7 8 9 10 6 C 0.000000 7 H 1.085229 0.000000 8 H 1.086364 1.850100 0.000000 9 H 3.381573 4.266789 3.771899 0.000000 10 H 2.091263 2.425264 3.073227 2.459443 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] 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 0.728008 0.554288 -0.100126 2 6 0 1.542456 -0.493597 0.075226 3 1 0 1.171628 -1.453529 0.423369 4 1 0 2.608744 -0.418807 -0.112277 5 6 0 -0.728008 0.554288 0.100125 6 6 0 -1.542456 -0.493597 -0.075227 7 1 0 -2.608744 -0.418807 0.112282 8 1 0 -1.171629 -1.453530 -0.423368 9 1 0 1.163905 1.508193 -0.396914 10 1 0 -1.163903 1.508192 0.396918 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5183572 5.6081121 4.5347302 Standard basis: 6-31G(d,p) (6D, 7F) There are 90 symmetry adapted cartesian basis functions of A symmetry. There are 90 symmetry adapted basis functions of A symmetry. 90 basis functions, 154 primitive gaussians, 90 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.6607689386 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= 90 RedAO= T EigKep= 3.25D-03 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ssh214\Desktop\ts2\diene sat.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000055 0.000000 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=9343844. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -155.996047036 A.U. after 9 cycles NFock= 9 Conv=0.24D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000132049 -0.000060546 -0.000064482 2 6 0.000080430 0.000145286 -0.000014737 3 1 0.000014541 -0.000049568 0.000004593 4 1 -0.000050874 -0.000023767 0.000026338 5 6 0.000131907 -0.000060527 0.000064192 6 6 -0.000080298 0.000145203 0.000014393 7 1 0.000050803 -0.000023741 -0.000026197 8 1 -0.000014531 -0.000049550 -0.000004359 9 1 0.000021209 -0.000011394 0.000016224 10 1 -0.000021138 -0.000011394 -0.000015965 ------------------------------------------------------------------- Cartesian Forces: Max 0.000145286 RMS 0.000063431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000085228 RMS 0.000033312 Search for a local minimum. Step number 6 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -5.36D-06 DEPred=-4.39D-06 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 3.12D-02 DXNew= 9.1537D-01 9.3478D-02 Trust test= 1.22D+00 RLast= 3.12D-02 DXMaxT set to 5.44D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00360 0.02085 0.02109 0.02969 0.02970 Eigenvalues --- 0.03038 0.03076 0.11654 0.15779 0.15998 Eigenvalues --- 0.16000 0.16000 0.16217 0.21147 0.22001 Eigenvalues --- 0.34374 0.34386 0.35858 0.35860 0.35981 Eigenvalues --- 0.36082 0.42966 0.58700 0.59582 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-8.05574004D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.86223 0.34091 -0.30396 0.10083 Iteration 1 RMS(Cart)= 0.00044790 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52979 -0.00009 -0.00012 -0.00003 -0.00015 2.52964 R2 2.77737 0.00006 -0.00003 0.00021 0.00019 2.77756 R3 2.05974 -0.00001 0.00001 -0.00004 -0.00003 2.05971 R4 2.05293 0.00005 0.00001 0.00010 0.00011 2.05304 R5 2.05079 0.00005 0.00004 0.00008 0.00012 2.05091 R6 2.52979 -0.00009 -0.00012 -0.00003 -0.00015 2.52964 R7 2.05974 -0.00001 0.00001 -0.00004 -0.00003 2.05971 R8 2.05079 0.00005 0.00004 0.00008 0.00012 2.05091 R9 2.05293 0.00005 0.00001 0.00010 0.00011 2.05304 A1 2.19551 0.00000 -0.00002 0.00010 0.00008 2.19558 A2 2.06850 0.00001 0.00016 -0.00004 0.00012 2.06862 A3 2.01893 -0.00002 -0.00013 -0.00005 -0.00018 2.01875 A4 2.12465 -0.00001 0.00018 -0.00011 0.00007 2.12472 A5 2.11904 0.00003 0.00015 0.00006 0.00021 2.11925 A6 2.03942 -0.00002 -0.00031 0.00005 -0.00026 2.03915 A7 2.19551 0.00000 -0.00002 0.00010 0.00008 2.19558 A8 2.01893 -0.00002 -0.00013 -0.00005 -0.00018 2.01875 A9 2.06850 0.00001 0.00016 -0.00004 0.00012 2.06862 A10 2.11904 0.00003 0.00015 0.00006 0.00021 2.11925 A11 2.12465 -0.00001 0.00018 -0.00011 0.00007 2.12472 A12 2.03942 -0.00002 -0.00031 0.00005 -0.00026 2.03915 D1 -0.03508 0.00001 0.00048 -0.00034 0.00015 -0.03493 D2 3.12059 -0.00003 -0.00021 -0.00065 -0.00086 3.11973 D3 3.08180 0.00003 0.00093 0.00005 0.00098 3.08278 D4 -0.04571 -0.00001 0.00023 -0.00026 -0.00004 -0.04575 D5 -0.53055 0.00002 0.00024 0.00088 0.00112 -0.52943 D6 2.63513 0.00000 -0.00019 0.00050 0.00031 2.63544 D7 2.63514 0.00000 -0.00020 0.00050 0.00030 2.63544 D8 -0.48236 -0.00002 -0.00062 0.00012 -0.00050 -0.48286 D9 3.12059 -0.00003 -0.00021 -0.00065 -0.00086 3.11973 D10 -0.03508 0.00001 0.00048 -0.00034 0.00015 -0.03493 D11 -0.04571 -0.00001 0.00023 -0.00026 -0.00004 -0.04575 D12 3.08181 0.00003 0.00092 0.00005 0.00097 3.08278 Item Value Threshold Converged? Maximum Force 0.000085 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.001317 0.001800 YES RMS Displacement 0.000448 0.001200 YES Predicted change in Energy=-1.339167D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3387 -DE/DX = -0.0001 ! ! R2 R(1,5) 1.4697 -DE/DX = 0.0001 ! ! R3 R(1,9) 1.09 -DE/DX = 0.0 ! ! R4 R(2,3) 1.0864 -DE/DX = 0.0 ! ! R5 R(2,4) 1.0852 -DE/DX = 0.0001 ! ! R6 R(5,6) 1.3387 -DE/DX = -0.0001 ! ! R7 R(5,10) 1.09 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0852 -DE/DX = 0.0001 ! ! R9 R(6,8) 1.0864 -DE/DX = 0.0 ! ! A1 A(2,1,5) 125.7933 -DE/DX = 0.0 ! ! A2 A(2,1,9) 118.5164 -DE/DX = 0.0 ! ! A3 A(5,1,9) 115.6764 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.7334 -DE/DX = 0.0 ! ! A5 A(1,2,4) 121.412 -DE/DX = 0.0 ! ! A6 A(3,2,4) 116.85 -DE/DX = 0.0 ! ! A7 A(1,5,6) 125.7933 -DE/DX = 0.0 ! ! A8 A(1,5,10) 115.6764 -DE/DX = 0.0 ! ! A9 A(6,5,10) 118.5164 -DE/DX = 0.0 ! ! A10 A(5,6,7) 121.412 -DE/DX = 0.0 ! ! A11 A(5,6,8) 121.7334 -DE/DX = 0.0 ! ! A12 A(7,6,8) 116.85 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -2.0099 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) 178.7968 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) 176.5741 -DE/DX = 0.0 ! ! D4 D(9,1,2,4) -2.6192 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) -30.3981 -DE/DX = 0.0 ! ! D6 D(2,1,5,10) 150.982 -DE/DX = 0.0 ! ! D7 D(9,1,5,6) 150.9824 -DE/DX = 0.0 ! ! D8 D(9,1,5,10) -27.6374 -DE/DX = 0.0 ! ! D9 D(1,5,6,7) 178.7965 -DE/DX = 0.0 ! ! D10 D(1,5,6,8) -2.0098 -DE/DX = 0.0 ! ! D11 D(10,5,6,7) -2.6192 -DE/DX = 0.0 ! ! D12 D(10,5,6,8) 176.5746 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.085612 0.424216 -0.043370 2 6 0 -0.730854 -0.623699 -0.208878 3 1 0 -0.364216 -1.583626 -0.561441 4 1 0 -1.794810 -0.548938 -0.008547 5 6 0 1.539111 0.424258 -0.261143 6 6 0 2.355646 -0.623597 -0.095591 7 1 0 3.419595 -0.548777 -0.295930 8 1 0 1.989069 -1.583534 0.257011 9 1 0 -0.346709 1.378114 0.258626 10 1 0 1.971370 1.378170 -0.563185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338707 0.000000 3 H 2.121833 1.086364 0.000000 4 H 2.117599 1.085229 1.850100 0.000000 5 C 1.469723 2.500738 2.782883 3.482233 0.000000 6 C 2.500738 3.088578 2.921699 4.152039 1.338707 7 H 3.482233 4.152038 3.931748 5.222318 2.117599 8 H 2.782883 2.921698 2.491549 3.931749 2.121833 9 H 1.089965 2.091263 3.073227 2.425264 2.176308 10 H 2.176308 3.381572 3.771896 4.266787 1.089965 6 7 8 9 10 6 C 0.000000 7 H 1.085229 0.000000 8 H 1.086364 1.850100 0.000000 9 H 3.381573 4.266789 3.771899 0.000000 10 H 2.091263 2.425264 3.073227 2.459443 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] 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 0.728008 0.554288 -0.100126 2 6 0 1.542456 -0.493597 0.075226 3 1 0 1.171628 -1.453529 0.423369 4 1 0 2.608744 -0.418807 -0.112277 5 6 0 -0.728008 0.554288 0.100125 6 6 0 -1.542456 -0.493597 -0.075227 7 1 0 -2.608744 -0.418807 0.112282 8 1 0 -1.171629 -1.453530 -0.423368 9 1 0 1.163905 1.508193 -0.396914 10 1 0 -1.163903 1.508192 0.396918 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5183572 5.6081121 4.5347302 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.19227 -10.19195 -10.18247 -10.18246 -0.79959 Alpha occ. eigenvalues -- -0.72424 -0.61550 -0.52680 -0.48577 -0.43273 Alpha occ. eigenvalues -- -0.42028 -0.36539 -0.34534 -0.30693 -0.23185 Alpha virt. eigenvalues -- -0.02377 0.07675 0.10968 0.12640 0.15089 Alpha virt. eigenvalues -- 0.17894 0.19156 0.21281 0.31311 0.33811 Alpha virt. eigenvalues -- 0.40529 0.47181 0.53279 0.53614 0.57431 Alpha virt. eigenvalues -- 0.58786 0.63341 0.65050 0.67579 0.68741 Alpha virt. eigenvalues -- 0.68807 0.81835 0.83378 0.84965 0.87290 Alpha virt. eigenvalues -- 0.92040 0.93514 0.95572 0.96137 1.08348 Alpha virt. eigenvalues -- 1.15640 1.21668 1.24735 1.39336 1.41392 Alpha virt. eigenvalues -- 1.46541 1.47324 1.54795 1.75296 1.84685 Alpha virt. eigenvalues -- 1.90905 1.92009 1.93710 1.94909 2.03132 Alpha virt. eigenvalues -- 2.04617 2.08746 2.14352 2.18845 2.26762 Alpha virt. eigenvalues -- 2.37918 2.39254 2.41188 2.44705 2.48821 Alpha virt. eigenvalues -- 2.51647 2.52574 2.62158 2.65176 2.68305 Alpha virt. eigenvalues -- 2.71524 2.79323 2.88099 2.93371 3.11832 Alpha virt. eigenvalues -- 3.24003 3.27742 3.38917 3.47523 3.56121 Alpha virt. eigenvalues -- 3.78220 4.13721 4.23444 4.38320 4.62833 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.19227 -10.19195 -10.18247 -10.18246 -0.79959 1 1 C 1S 0.70125 0.70143 -0.03255 -0.02910 -0.13487 2 2S 0.03465 0.03496 -0.00189 -0.00185 0.26147 3 2PX 0.00011 -0.00029 -0.00022 -0.00017 -0.02652 4 2PY 0.00003 -0.00001 0.00021 0.00024 -0.04467 5 2PZ 0.00000 0.00006 -0.00004 -0.00003 0.01450 6 3S -0.00775 -0.01353 0.00395 0.00337 0.17351 7 3PX -0.00085 0.00235 0.00130 0.00079 -0.00790 8 3PY 0.00087 0.00160 -0.00153 -0.00115 -0.00206 9 3PZ -0.00035 -0.00058 0.00020 0.00025 0.00135 10 4XX -0.00684 -0.00604 0.00000 0.00012 0.00498 11 4YY -0.00655 -0.00623 0.00004 0.00002 -0.00369 12 4ZZ -0.00683 -0.00662 0.00024 0.00015 -0.01369 13 4XY -0.00004 -0.00016 0.00002 0.00004 -0.00385 14 4XZ 0.00004 -0.00009 0.00003 0.00000 -0.00161 15 4YZ -0.00012 -0.00007 0.00003 0.00007 -0.00242 16 2 C 1S 0.02985 0.03119 0.72533 0.67643 -0.09262 17 2S 0.00101 0.00129 0.03593 0.03350 0.17802 18 2PX 0.00020 0.00010 -0.00001 0.00004 -0.05406 19 2PY -0.00019 -0.00018 -0.00001 0.00000 0.05542 20 2PZ -0.00002 0.00006 -0.00001 -0.00002 -0.00812 21 3S 0.00321 0.00334 -0.01001 -0.00903 0.12274 22 3PX -0.00146 -0.00123 0.00080 0.00046 -0.00514 23 3PY 0.00101 0.00058 -0.00097 -0.00061 0.00571 24 3PZ 0.00008 -0.00010 0.00017 0.00010 -0.00185 25 4XX -0.00048 -0.00049 -0.00666 -0.00626 -0.00104 26 4YY -0.00047 -0.00063 -0.00668 -0.00623 -0.00032 27 4ZZ -0.00045 -0.00035 -0.00706 -0.00661 -0.00942 28 4XY -0.00001 0.00005 -0.00008 -0.00010 -0.00650 29 4XZ 0.00000 0.00002 -0.00006 -0.00004 0.00047 30 4YZ 0.00001 0.00009 -0.00013 -0.00013 -0.00217 31 3 H 1S -0.00013 -0.00004 -0.00027 -0.00030 0.04772 32 2S -0.00012 -0.00034 0.00138 0.00144 0.01228 33 3PX 0.00003 0.00001 -0.00012 -0.00009 0.00076 34 3PY 0.00003 0.00007 -0.00014 -0.00011 0.00526 35 3PZ -0.00003 -0.00001 0.00006 0.00005 -0.00176 36 4 H 1S 0.00001 -0.00002 -0.00032 -0.00028 0.04209 37 2S 0.00043 0.00005 0.00139 0.00145 0.00817 38 3PX -0.00008 -0.00004 0.00017 0.00014 -0.00498 39 3PY 0.00001 0.00001 0.00007 0.00006 0.00034 40 3PZ 0.00000 0.00001 -0.00005 -0.00004 0.00069 41 5 C 1S 0.70128 -0.70139 0.03044 -0.03130 -0.13487 42 2S 0.03465 -0.03496 0.00175 -0.00198 0.26147 43 2PX -0.00011 -0.00029 -0.00021 0.00019 0.02652 44 2PY 0.00003 0.00001 -0.00020 0.00026 -0.04467 45 2PZ 0.00000 0.00006 -0.00004 0.00004 -0.01450 46 3S -0.00775 0.01353 -0.00371 0.00364 0.17351 47 3PX 0.00084 0.00235 0.00125 -0.00088 0.00790 48 3PY 0.00087 -0.00160 0.00145 -0.00125 -0.00206 49 3PZ 0.00035 -0.00058 0.00018 -0.00026 -0.00135 50 4XX -0.00684 0.00604 0.00001 0.00012 0.00498 51 4YY -0.00655 0.00623 -0.00004 0.00002 -0.00369 52 4ZZ -0.00683 0.00662 -0.00023 0.00016 -0.01369 53 4XY 0.00004 -0.00016 0.00002 -0.00004 0.00385 54 4XZ 0.00004 0.00009 -0.00003 0.00000 -0.00161 55 4YZ 0.00012 -0.00007 0.00003 -0.00007 0.00242 56 6 C 1S 0.02986 -0.03119 -0.67637 0.72538 -0.09262 57 2S 0.00101 -0.00129 -0.03350 0.03593 0.17802 58 2PX -0.00020 0.00010 -0.00002 -0.00004 0.05406 59 2PY -0.00019 0.00018 0.00001 0.00000 0.05541 60 2PZ 0.00002 0.00006 -0.00001 0.00002 0.00812 61 3S 0.00321 -0.00334 0.00936 -0.00970 0.12274 62 3PX 0.00146 -0.00123 0.00077 -0.00051 0.00514 63 3PY 0.00101 -0.00058 0.00092 -0.00068 0.00571 64 3PZ -0.00008 -0.00010 0.00016 -0.00011 0.00185 65 4XX -0.00048 0.00049 0.00621 -0.00671 -0.00104 66 4YY -0.00047 0.00063 0.00623 -0.00668 -0.00032 67 4ZZ -0.00045 0.00035 0.00658 -0.00709 -0.00942 68 4XY 0.00001 0.00005 -0.00008 0.00011 0.00650 69 4XZ 0.00000 -0.00002 0.00005 -0.00005 0.00047 70 4YZ -0.00001 0.00009 -0.00012 0.00013 0.00217 71 7 H 1S 0.00001 0.00002 0.00030 -0.00030 0.04209 72 2S 0.00043 -0.00005 -0.00128 0.00155 0.00817 73 3PX 0.00008 -0.00004 0.00016 -0.00015 0.00498 74 3PY 0.00001 -0.00001 -0.00007 0.00006 0.00034 75 3PZ 0.00000 0.00001 -0.00005 0.00004 -0.00069 76 8 H 1S -0.00013 0.00004 0.00025 -0.00032 0.04772 77 2S -0.00012 0.00034 -0.00127 0.00154 0.01228 78 3PX -0.00003 0.00001 -0.00012 0.00010 -0.00076 79 3PY 0.00003 -0.00007 0.00013 -0.00012 0.00526 80 3PZ 0.00003 -0.00001 0.00005 -0.00006 0.00176 81 9 H 1S -0.00036 -0.00029 0.00000 0.00001 0.06665 82 2S 0.00126 0.00084 -0.00003 0.00011 0.01494 83 3PX 0.00008 0.00008 -0.00003 -0.00004 -0.00294 84 3PY 0.00011 0.00020 -0.00008 -0.00009 -0.00668 85 3PZ -0.00002 -0.00007 0.00002 0.00003 0.00206 86 10 H 1S -0.00036 0.00029 0.00000 0.00001 0.06665 87 2S 0.00126 -0.00084 0.00004 0.00011 0.01494 88 3PX -0.00008 0.00008 -0.00003 0.00004 0.00294 89 3PY 0.00011 -0.00020 0.00007 -0.00009 -0.00668 90 3PZ 0.00002 -0.00007 0.00002 -0.00003 -0.00206 6 7 8 9 10 O O O O O Eigenvalues -- -0.72424 -0.61550 -0.52680 -0.48577 -0.43273 1 1 C 1S -0.09057 0.07497 -0.08797 0.00609 -0.01252 2 2S 0.18029 -0.15389 0.18409 -0.01465 0.02466 3 2PX 0.11246 0.14052 0.09834 0.18070 0.20813 4 2PY -0.06343 -0.12888 0.07549 0.18316 -0.20893 5 2PZ 0.00686 0.00488 -0.04565 -0.05081 0.00552 6 3S 0.12318 -0.13110 0.16230 -0.00937 0.01641 7 3PX 0.02020 0.03428 0.02373 0.05591 0.06698 8 3PY 0.00818 -0.04039 0.04631 0.06086 -0.07461 9 3PZ -0.00138 0.00253 -0.01873 -0.01269 -0.00206 10 4XX -0.00805 -0.00370 -0.01063 -0.00037 -0.00216 11 4YY 0.00254 0.00741 -0.00097 0.00279 -0.00197 12 4ZZ -0.00795 0.00605 -0.00639 0.00059 -0.00166 13 4XY -0.00793 -0.00451 0.00600 -0.00293 -0.00233 14 4XZ 0.00133 0.00404 0.00025 -0.00093 0.00278 15 4YZ -0.00256 0.00025 -0.00214 -0.00048 0.00059 16 2 C 1S -0.12979 -0.10698 0.06201 -0.01044 -0.00134 17 2S 0.25256 0.21386 -0.12811 0.02277 0.00444 18 2PX -0.02979 0.04297 -0.07466 0.20338 -0.10705 19 2PY 0.05972 -0.05245 0.17804 0.08167 0.27311 20 2PZ -0.01107 0.00550 -0.04481 -0.04456 -0.07044 21 3S 0.20463 0.18342 -0.11887 0.02540 -0.02149 22 3PX -0.00408 0.01672 -0.03151 0.07798 -0.02703 23 3PY 0.00549 -0.02009 0.06054 0.03186 0.09052 24 3PZ -0.00110 0.00141 -0.01590 -0.01535 -0.02310 25 4XX -0.00426 -0.00346 -0.00135 0.00007 -0.00312 26 4YY -0.00095 -0.00513 0.00629 -0.00032 -0.00211 27 4ZZ -0.01232 -0.00894 0.00430 -0.00047 -0.00090 28 4XY -0.00512 0.00439 -0.00843 0.00207 -0.01075 29 4XZ -0.00022 -0.00200 0.00413 -0.00166 0.00399 30 4YZ -0.00326 -0.00244 0.00079 0.00026 0.00184 31 3 H 1S 0.07102 0.10332 -0.13027 -0.07501 -0.14140 32 2S 0.01618 0.04953 -0.07662 -0.05460 -0.11796 33 3PX 0.00235 0.00307 -0.00443 0.00243 -0.00446 34 3PY 0.00697 0.00696 -0.00579 -0.00344 -0.00176 35 3PZ -0.00242 -0.00288 0.00236 0.00115 0.00150 36 4 H 1S 0.08093 0.10325 -0.08738 0.12583 -0.04669 37 2S 0.02483 0.04666 -0.04917 0.08478 -0.04107 38 3PX -0.00827 -0.00817 0.00464 -0.00512 -0.00015 39 3PY 0.00040 -0.00115 0.00338 0.00123 0.00518 40 3PZ 0.00120 0.00156 -0.00174 0.00059 -0.00170 41 5 C 1S 0.09057 0.07497 0.08797 0.00609 -0.01252 42 2S -0.18029 -0.15389 -0.18409 -0.01465 0.02466 43 2PX 0.11246 -0.14052 0.09834 -0.18070 -0.20813 44 2PY 0.06343 -0.12888 -0.07549 0.18316 -0.20893 45 2PZ 0.00686 -0.00488 -0.04565 0.05081 -0.00553 46 3S -0.12318 -0.13110 -0.16230 -0.00937 0.01641 47 3PX 0.02020 -0.03428 0.02373 -0.05591 -0.06698 48 3PY -0.00818 -0.04039 -0.04631 0.06086 -0.07461 49 3PZ -0.00138 -0.00253 -0.01873 0.01269 0.00206 50 4XX 0.00805 -0.00370 0.01063 -0.00037 -0.00216 51 4YY -0.00254 0.00741 0.00097 0.00279 -0.00197 52 4ZZ 0.00795 0.00605 0.00639 0.00059 -0.00166 53 4XY -0.00793 0.00451 0.00600 0.00293 0.00233 54 4XZ -0.00133 0.00404 -0.00025 -0.00093 0.00278 55 4YZ -0.00256 -0.00025 -0.00214 0.00048 -0.00059 56 6 C 1S 0.12979 -0.10698 -0.06201 -0.01044 -0.00134 57 2S -0.25256 0.21386 0.12811 0.02277 0.00444 58 2PX -0.02979 -0.04297 -0.07466 -0.20338 0.10705 59 2PY -0.05972 -0.05245 -0.17804 0.08167 0.27311 60 2PZ -0.01107 -0.00550 -0.04481 0.04456 0.07043 61 3S -0.20463 0.18342 0.11887 0.02540 -0.02149 62 3PX -0.00408 -0.01672 -0.03151 -0.07798 0.02703 63 3PY -0.00549 -0.02009 -0.06054 0.03186 0.09052 64 3PZ -0.00110 -0.00141 -0.01590 0.01535 0.02310 65 4XX 0.00426 -0.00346 0.00135 0.00007 -0.00312 66 4YY 0.00095 -0.00513 -0.00629 -0.00032 -0.00211 67 4ZZ 0.01232 -0.00894 -0.00430 -0.00047 -0.00090 68 4XY -0.00512 -0.00439 -0.00843 -0.00207 0.01075 69 4XZ 0.00022 -0.00200 -0.00413 -0.00166 0.00399 70 4YZ -0.00326 0.00244 0.00079 -0.00026 -0.00184 71 7 H 1S -0.08093 0.10325 0.08738 0.12583 -0.04669 72 2S -0.02483 0.04666 0.04917 0.08478 -0.04107 73 3PX -0.00827 0.00817 0.00464 0.00512 0.00015 74 3PY -0.00040 -0.00115 -0.00338 0.00123 0.00518 75 3PZ 0.00120 -0.00156 -0.00174 -0.00059 0.00170 76 8 H 1S -0.07102 0.10332 0.13027 -0.07501 -0.14140 77 2S -0.01618 0.04953 0.07662 -0.05460 -0.11796 78 3PX 0.00235 -0.00307 -0.00443 -0.00243 0.00446 79 3PY -0.00697 0.00696 0.00579 -0.00344 -0.00176 80 3PZ -0.00242 0.00288 0.00236 -0.00115 -0.00150 81 9 H 1S 0.05720 -0.08641 0.14171 0.12849 -0.05032 82 2S 0.01264 -0.03841 0.07860 0.09758 -0.04440 83 3PX -0.00087 0.00510 -0.00238 -0.00058 0.00548 84 3PY -0.00591 0.00420 -0.00829 -0.00472 -0.00205 85 3PZ 0.00164 -0.00188 0.00215 0.00166 -0.00058 86 10 H 1S -0.05720 -0.08641 -0.14171 0.12849 -0.05032 87 2S -0.01264 -0.03841 -0.07860 0.09758 -0.04440 88 3PX -0.00087 -0.00510 -0.00238 0.00058 -0.00548 89 3PY 0.00591 0.00420 0.00829 -0.00472 -0.00205 90 3PZ 0.00164 0.00188 0.00215 -0.00166 0.00058 11 12 13 14 15 O O O O O Eigenvalues -- -0.42028 -0.36539 -0.34534 -0.30693 -0.23185 1 1 C 1S 0.02244 0.01323 0.01611 0.00083 -0.00111 2 2S -0.05086 -0.02298 -0.03961 -0.00167 0.00059 3 2PX -0.01676 0.03640 0.28477 0.03659 0.02686 4 2PY 0.16517 -0.21251 0.09202 0.14346 0.03842 5 2PZ -0.09785 0.11224 -0.04727 0.27966 0.24176 6 3S -0.04504 -0.08973 -0.08070 -0.01346 0.02140 7 3PX 0.03063 0.02189 0.08938 0.04057 0.02224 8 3PY 0.00771 -0.03469 0.03600 0.06434 0.02966 9 3PZ -0.04158 0.04534 -0.01261 0.18092 0.17260 10 4XX 0.01041 0.00693 -0.01494 -0.00079 0.00398 11 4YY -0.00255 -0.01041 0.01664 -0.00228 -0.00690 12 4ZZ -0.00036 0.00136 0.00141 0.00458 0.00135 13 4XY 0.00826 -0.01601 0.00307 0.00851 -0.00289 14 4XZ 0.00020 -0.00098 0.00157 -0.00466 0.01694 15 4YZ 0.00157 0.00584 -0.00462 -0.00850 -0.00867 16 2 C 1S 0.00880 -0.01489 -0.00392 0.01275 -0.00708 17 2S -0.01811 0.03073 0.00754 -0.02736 0.01687 18 2PX 0.30303 0.04765 -0.19657 0.08268 0.02994 19 2PY -0.00597 0.25594 -0.06018 0.02780 0.10080 20 2PZ -0.07139 -0.05821 0.05624 0.22038 0.31537 21 3S -0.05885 0.06403 0.01750 -0.05905 0.02518 22 3PX 0.10830 0.00048 -0.06978 0.03206 0.04458 23 3PY -0.01180 0.10558 -0.00352 0.03189 0.05936 24 3PZ -0.02625 -0.02151 0.01270 0.14428 0.24257 25 4XX 0.00956 0.00751 -0.01851 0.00011 -0.00262 26 4YY -0.00628 -0.01147 0.01528 0.00558 0.00382 27 4ZZ 0.00073 -0.00274 0.00071 -0.00191 -0.00307 28 4XY 0.00527 -0.00882 0.00444 0.00061 -0.00102 29 4XZ -0.00166 0.00001 0.00202 -0.00893 -0.00573 30 4YZ 0.00039 0.00657 -0.00505 0.00841 0.00877 31 3 H 1S -0.07839 -0.16522 0.12115 0.00302 0.00201 32 2S -0.05696 -0.15915 0.14363 0.02647 -0.02597 33 3PX 0.00299 -0.00265 -0.00198 0.00104 0.00186 34 3PY -0.00501 -0.00247 0.00363 0.00098 0.00271 35 3PZ 0.00033 0.00165 -0.00114 0.00527 0.00764 36 4 H 1S 0.18564 0.07243 -0.15604 0.01964 -0.00627 37 2S 0.16500 0.07035 -0.16617 0.03447 -0.02056 38 3PX -0.00559 -0.00299 0.00335 0.00073 0.00119 39 3PY -0.00051 0.00405 -0.00001 0.00067 0.00268 40 3PZ 0.00049 -0.00012 -0.00023 0.00518 0.00807 41 5 C 1S -0.02244 -0.01323 0.01611 -0.00083 -0.00111 42 2S 0.05086 0.02298 -0.03961 0.00167 0.00059 43 2PX -0.01676 0.03640 -0.28477 0.03659 -0.02686 44 2PY -0.16517 0.21251 0.09202 -0.14346 0.03842 45 2PZ -0.09785 0.11224 0.04728 0.27966 -0.24176 46 3S 0.04504 0.08973 -0.08070 0.01346 0.02140 47 3PX 0.03063 0.02189 -0.08938 0.04057 -0.02224 48 3PY -0.00771 0.03469 0.03600 -0.06435 0.02966 49 3PZ -0.04158 0.04534 0.01261 0.18092 -0.17260 50 4XX -0.01041 -0.00693 -0.01494 0.00079 0.00398 51 4YY 0.00255 0.01041 0.01664 0.00228 -0.00690 52 4ZZ 0.00036 -0.00136 0.00141 -0.00458 0.00135 53 4XY 0.00826 -0.01601 -0.00307 0.00851 0.00289 54 4XZ -0.00020 0.00098 0.00157 0.00466 0.01694 55 4YZ 0.00157 0.00584 0.00462 -0.00850 0.00867 56 6 C 1S -0.00880 0.01489 -0.00392 -0.01275 -0.00708 57 2S 0.01811 -0.03073 0.00754 0.02736 0.01687 58 2PX 0.30303 0.04765 0.19657 0.08268 -0.02995 59 2PY 0.00597 -0.25594 -0.06018 -0.02780 0.10079 60 2PZ -0.07139 -0.05821 -0.05624 0.22038 -0.31537 61 3S 0.05885 -0.06403 0.01750 0.05905 0.02518 62 3PX 0.10830 0.00048 0.06978 0.03206 -0.04458 63 3PY 0.01180 -0.10558 -0.00352 -0.03189 0.05936 64 3PZ -0.02625 -0.02151 -0.01270 0.14428 -0.24257 65 4XX -0.00956 -0.00751 -0.01851 -0.00011 -0.00262 66 4YY 0.00628 0.01147 0.01528 -0.00558 0.00382 67 4ZZ -0.00073 0.00274 0.00071 0.00191 -0.00307 68 4XY 0.00527 -0.00882 -0.00444 0.00061 0.00102 69 4XZ 0.00166 -0.00001 0.00202 0.00893 -0.00573 70 4YZ 0.00039 0.00657 0.00505 0.00841 -0.00877 71 7 H 1S -0.18564 -0.07243 -0.15604 -0.01964 -0.00627 72 2S -0.16500 -0.07035 -0.16617 -0.03447 -0.02056 73 3PX -0.00559 -0.00299 -0.00335 0.00073 -0.00119 74 3PY 0.00051 -0.00405 -0.00001 -0.00067 0.00268 75 3PZ 0.00049 -0.00012 0.00023 0.00518 -0.00807 76 8 H 1S 0.07839 0.16522 0.12115 -0.00302 0.00201 77 2S 0.05696 0.15915 0.14363 -0.02647 -0.02597 78 3PX 0.00299 -0.00265 0.00198 0.00104 -0.00186 79 3PY 0.00501 0.00247 0.00363 -0.00098 0.00271 80 3PZ 0.00033 0.00165 0.00114 0.00527 -0.00764 81 9 H 1S 0.07762 -0.16650 0.13777 0.05467 -0.02609 82 2S 0.08264 -0.17334 0.15523 0.06201 -0.03649 83 3PX -0.00202 0.00433 0.00155 0.00057 0.00053 84 3PY -0.00126 0.00276 -0.00402 0.00104 0.00160 85 3PZ -0.00040 0.00004 0.00124 0.00718 0.00618 86 10 H 1S -0.07762 0.16650 0.13777 -0.05468 -0.02609 87 2S -0.08264 0.17334 0.15523 -0.06201 -0.03649 88 3PX -0.00202 0.00433 -0.00155 0.00057 -0.00053 89 3PY 0.00126 -0.00276 -0.00402 -0.00104 0.00160 90 3PZ -0.00040 0.00004 -0.00124 0.00718 -0.00618 16 17 18 19 20 V V V V V Eigenvalues -- -0.02377 0.07675 0.10968 0.12640 0.15089 1 1 C 1S 0.00162 -0.00759 0.04711 0.03242 -0.02379 2 2S 0.00426 0.02470 -0.07317 -0.04523 0.01190 3 2PX -0.02369 0.06091 -0.05357 -0.04162 0.08133 4 2PY -0.07048 0.12929 -0.13821 -0.05857 0.14963 5 2PZ -0.24403 0.33509 0.16140 0.00800 -0.03123 6 3S -0.04955 0.04854 -0.82022 -0.43203 0.62983 7 3PX -0.09596 0.05255 -0.19512 -0.14341 -0.07611 8 3PY -0.04098 0.26577 -0.28744 -0.05777 0.47970 9 3PZ -0.29967 0.50740 0.34012 0.03431 -0.02974 10 4XX 0.00777 0.00436 -0.00335 -0.00771 0.00966 11 4YY -0.00703 0.00376 0.01371 0.01416 -0.01032 12 4ZZ 0.00086 -0.00840 0.00031 0.00269 -0.00473 13 4XY -0.00479 -0.01412 0.01580 -0.00011 0.00289 14 4XZ 0.02150 0.01037 0.00497 0.00051 0.00127 15 4YZ -0.01321 0.01166 0.00018 -0.00135 0.00602 16 2 C 1S -0.00531 -0.02214 0.04169 -0.08205 -0.05174 17 2S 0.01340 0.04799 -0.07729 0.13404 0.05895 18 2PX 0.04011 -0.03087 -0.12636 -0.03481 0.23363 19 2PY 0.12082 -0.02853 0.00143 -0.17579 -0.00437 20 2PZ 0.31028 -0.23321 -0.02892 0.02634 -0.02463 21 3S 0.06661 0.25667 -0.51913 1.21200 1.03817 22 3PX 0.04768 -0.01874 -0.36424 -0.05947 0.55259 23 3PY 0.19687 -0.05976 0.13900 -0.43780 0.01681 24 3PZ 0.39271 -0.42167 -0.11501 0.13813 -0.12438 25 4XX 0.00095 -0.00830 0.01866 -0.00284 -0.01267 26 4YY -0.00384 0.00962 -0.00578 -0.00981 0.00479 27 4ZZ 0.00198 -0.00572 -0.00262 -0.00518 -0.00478 28 4XY 0.00083 -0.00064 0.00186 -0.00538 -0.00041 29 4XZ 0.00822 -0.01037 -0.00469 -0.00061 0.00333 30 4YZ -0.00855 0.01641 0.00918 0.00009 -0.00090 31 3 H 1S 0.00042 -0.00104 -0.02151 -0.04739 -0.00878 32 2S 0.05474 0.00164 0.13657 -1.19732 -0.08212 33 3PX 0.00131 -0.00092 -0.00833 0.00645 0.00365 34 3PY 0.00383 -0.00280 0.00120 0.00526 -0.00207 35 3PZ 0.01079 -0.01072 -0.00297 0.00012 -0.00094 36 4 H 1S -0.00453 -0.01678 0.06029 -0.02322 -0.04922 37 2S -0.02176 -0.20369 0.77482 -0.39298 -1.24726 38 3PX 0.00157 -0.00267 0.00414 -0.00248 -0.00450 39 3PY 0.00335 -0.00289 0.00107 -0.00481 -0.00309 40 3PZ 0.01125 -0.00952 -0.00275 0.00029 0.00228 41 5 C 1S -0.00162 -0.00759 0.04710 0.03242 0.02379 42 2S -0.00426 0.02471 -0.07317 -0.04523 -0.01190 43 2PX -0.02370 -0.06091 0.05357 0.04162 0.08133 44 2PY 0.07048 0.12929 -0.13821 -0.05857 -0.14963 45 2PZ -0.24403 -0.33509 -0.16140 -0.00800 -0.03123 46 3S 0.04955 0.04855 -0.82022 -0.43203 -0.62983 47 3PX -0.09596 -0.05255 0.19512 0.14341 -0.07611 48 3PY 0.04098 0.26577 -0.28744 -0.05777 -0.47970 49 3PZ -0.29967 -0.50740 -0.34012 -0.03432 -0.02975 50 4XX -0.00777 0.00436 -0.00335 -0.00771 -0.00966 51 4YY 0.00703 0.00376 0.01371 0.01416 0.01032 52 4ZZ -0.00086 -0.00840 0.00031 0.00269 0.00473 53 4XY -0.00479 0.01412 -0.01580 0.00011 0.00289 54 4XZ -0.02150 0.01037 0.00497 0.00051 -0.00126 55 4YZ -0.01321 -0.01166 -0.00018 0.00135 0.00602 56 6 C 1S 0.00531 -0.02214 0.04169 -0.08205 0.05174 57 2S -0.01341 0.04799 -0.07729 0.13404 -0.05895 58 2PX 0.04011 0.03087 0.12636 0.03481 0.23363 59 2PY -0.12082 -0.02853 0.00143 -0.17579 0.00437 60 2PZ 0.31028 0.23321 0.02892 -0.02634 -0.02463 61 3S -0.06661 0.25667 -0.51913 1.21200 -1.03817 62 3PX 0.04768 0.01874 0.36424 0.05948 0.55259 63 3PY -0.19687 -0.05976 0.13900 -0.43780 -0.01681 64 3PZ 0.39271 0.42167 0.11501 -0.13812 -0.12438 65 4XX -0.00095 -0.00830 0.01866 -0.00284 0.01267 66 4YY 0.00384 0.00962 -0.00578 -0.00981 -0.00479 67 4ZZ -0.00198 -0.00572 -0.00262 -0.00518 0.00478 68 4XY 0.00083 0.00064 -0.00186 0.00538 -0.00041 69 4XZ -0.00822 -0.01037 -0.00469 -0.00061 -0.00333 70 4YZ -0.00855 -0.01641 -0.00918 -0.00009 -0.00090 71 7 H 1S 0.00453 -0.01678 0.06029 -0.02322 0.04922 72 2S 0.02176 -0.20368 0.77482 -0.39297 1.24726 73 3PX 0.00157 0.00267 -0.00414 0.00248 -0.00450 74 3PY -0.00335 -0.00289 0.00107 -0.00481 0.00309 75 3PZ 0.01125 0.00952 0.00275 -0.00029 0.00228 76 8 H 1S -0.00042 -0.00104 -0.02151 -0.04739 0.00878 77 2S -0.05474 0.00164 0.13657 -1.19732 0.08213 78 3PX 0.00131 0.00092 0.00833 -0.00645 0.00365 79 3PY -0.00383 -0.00280 0.00120 0.00526 0.00207 80 3PZ 0.01079 0.01072 0.00297 -0.00012 -0.00094 81 9 H 1S -0.02819 -0.04632 0.04807 0.04061 -0.02416 82 2S -0.04809 -0.28311 0.98340 0.48798 -0.78988 83 3PX -0.00165 -0.00181 0.00290 -0.00399 0.00115 84 3PY -0.00261 0.00288 0.00533 0.00522 -0.00249 85 3PZ -0.00855 0.01473 0.00485 -0.00033 0.00271 86 10 H 1S 0.02818 -0.04632 0.04807 0.04061 0.02416 87 2S 0.04809 -0.28312 0.98340 0.48798 0.78988 88 3PX -0.00165 0.00181 -0.00290 0.00399 0.00115 89 3PY 0.00261 0.00288 0.00533 0.00522 0.00249 90 3PZ -0.00855 -0.01473 -0.00485 0.00033 0.00271 21 22 23 24 25 V V V V V Eigenvalues -- 0.17894 0.19156 0.21281 0.31311 0.33811 1 1 C 1S -0.02788 -0.10394 -0.03343 -0.05622 -0.09023 2 2S 0.04612 0.16957 0.02735 0.09592 0.05573 3 2PX 0.13041 -0.10924 0.11888 0.05353 -0.15233 4 2PY 0.05146 0.10495 0.11405 -0.19113 -0.18757 5 2PZ -0.04352 -0.01722 -0.02622 0.08421 0.09163 6 3S 0.39595 1.50655 0.98807 2.15095 2.93259 7 3PX 0.45695 -0.10156 0.55036 0.91811 -1.34847 8 3PY 0.13491 0.65328 0.36600 -1.16265 -1.74551 9 3PZ -0.05979 -0.09920 -0.20389 0.41493 0.47780 10 4XX 0.01063 -0.03078 -0.01033 0.01545 -0.00737 11 4YY -0.01235 0.00989 0.01316 -0.00267 0.00730 12 4ZZ -0.00486 0.00098 -0.00349 -0.00309 -0.00442 13 4XY 0.00043 0.00653 0.00510 0.01934 -0.01497 14 4XZ -0.00429 0.00595 -0.00044 -0.00148 0.00256 15 4YZ 0.00617 -0.00194 -0.00643 -0.00585 0.00160 16 2 C 1S 0.07948 0.02358 0.02539 0.06127 0.04179 17 2S -0.10438 -0.04667 -0.02826 -0.01108 -0.00367 18 2PX 0.01387 -0.08733 -0.22710 0.04065 0.09241 19 2PY 0.14911 -0.11651 -0.13767 -0.10365 0.10156 20 2PZ -0.09129 0.07692 0.05604 -0.02187 -0.04014 21 3S -1.34082 -0.05903 -0.56557 -1.95068 -1.45942 22 3PX 0.12445 -0.44092 -0.81222 1.25402 1.61883 23 3PY 0.30507 -0.52288 -0.71934 -1.34138 -0.45443 24 3PZ -0.13276 0.20481 0.33727 0.11220 -0.04868 25 4XX -0.00564 0.01389 -0.00425 -0.00308 0.01482 26 4YY 0.02156 -0.00680 0.00648 0.01461 -0.01928 27 4ZZ 0.00670 0.00075 0.00227 0.00356 0.00529 28 4XY 0.00427 -0.01225 -0.00003 -0.02016 -0.02573 29 4XZ -0.00225 0.00380 -0.00106 0.00270 0.00776 30 4YZ -0.00934 0.00564 -0.00132 0.00481 0.01204 31 3 H 1S 0.09916 -0.05387 0.01164 -0.01050 -0.11644 32 2S 1.24499 -0.70898 -0.88231 -0.10766 0.68049 33 3PX 0.00189 0.00000 0.00025 0.01705 0.00622 34 3PY -0.00773 -0.00048 0.00022 -0.00740 -0.00198 35 3PZ 0.00458 -0.00056 0.00076 -0.00178 0.00120 36 4 H 1S -0.01064 0.05470 0.00915 -0.07163 0.02820 37 2S 0.33182 0.74006 1.31131 -0.40037 -0.83381 38 3PX 0.00144 0.00550 0.00235 0.00376 0.00608 39 3PY 0.00518 -0.00854 -0.00259 -0.01097 -0.01671 40 3PZ -0.00411 0.00318 -0.00106 -0.00025 0.00438 41 5 C 1S 0.02788 0.10394 -0.03343 -0.05622 0.09023 42 2S -0.04612 -0.16957 0.02735 0.09592 -0.05573 43 2PX 0.13041 -0.10924 -0.11888 -0.05353 -0.15233 44 2PY -0.05146 -0.10495 0.11405 -0.19113 0.18757 45 2PZ -0.04352 -0.01723 0.02622 -0.08421 0.09163 46 3S -0.39596 -1.50655 0.98807 2.15095 -2.93259 47 3PX 0.45695 -0.10157 -0.55036 -0.91811 -1.34846 48 3PY -0.13491 -0.65328 0.36600 -1.16265 1.74551 49 3PZ -0.05980 -0.09921 0.20389 -0.41494 0.47780 50 4XX -0.01063 0.03078 -0.01033 0.01545 0.00737 51 4YY 0.01235 -0.00989 0.01316 -0.00267 -0.00730 52 4ZZ 0.00486 -0.00098 -0.00349 -0.00309 0.00442 53 4XY 0.00043 0.00653 -0.00510 -0.01934 -0.01497 54 4XZ 0.00429 -0.00595 -0.00044 -0.00148 -0.00256 55 4YZ 0.00617 -0.00194 0.00643 0.00585 0.00160 56 6 C 1S -0.07948 -0.02358 0.02539 0.06127 -0.04179 57 2S 0.10438 0.04667 -0.02826 -0.01108 0.00367 58 2PX 0.01387 -0.08733 0.22710 -0.04065 0.09241 59 2PY -0.14911 0.11651 -0.13767 -0.10365 -0.10156 60 2PZ -0.09129 0.07692 -0.05604 0.02187 -0.04014 61 3S 1.34082 0.05903 -0.56556 -1.95068 1.45943 62 3PX 0.12445 -0.44092 0.81222 -1.25402 1.61883 63 3PY -0.30507 0.52288 -0.71934 -1.34138 0.45443 64 3PZ -0.13276 0.20481 -0.33728 -0.11219 -0.04868 65 4XX 0.00564 -0.01389 -0.00425 -0.00308 -0.01482 66 4YY -0.02156 0.00680 0.00648 0.01461 0.01928 67 4ZZ -0.00670 -0.00075 0.00227 0.00356 -0.00529 68 4XY 0.00427 -0.01225 0.00003 0.02016 -0.02573 69 4XZ 0.00225 -0.00380 -0.00106 0.00270 -0.00776 70 4YZ -0.00934 0.00564 0.00132 -0.00481 0.01204 71 7 H 1S 0.01064 -0.05469 0.00915 -0.07163 -0.02820 72 2S -0.33182 -0.74006 1.31131 -0.40037 0.83381 73 3PX 0.00144 0.00550 -0.00235 -0.00376 0.00608 74 3PY -0.00518 0.00854 -0.00259 -0.01097 0.01671 75 3PZ -0.00411 0.00318 0.00106 0.00025 0.00438 76 8 H 1S -0.09916 0.05387 0.01164 -0.01050 0.11644 77 2S -1.24499 0.70898 -0.88231 -0.10766 -0.68049 78 3PX 0.00189 0.00000 -0.00025 -0.01705 0.00622 79 3PY 0.00773 0.00048 0.00022 -0.00740 0.00198 80 3PZ 0.00458 -0.00056 -0.00076 0.00178 0.00120 81 9 H 1S -0.05807 -0.01333 0.02490 0.05153 -0.00142 82 2S -0.70456 -1.17109 -0.93926 0.33871 1.10203 83 3PX 0.00337 -0.00898 0.00082 0.01538 -0.01068 84 3PY -0.00543 0.00168 0.00045 -0.00030 0.00410 85 3PZ 0.00178 0.00170 -0.00048 -0.00002 0.00102 86 10 H 1S 0.05807 0.01333 0.02490 0.05153 0.00142 87 2S 0.70457 1.17109 -0.93925 0.33872 -1.10203 88 3PX 0.00337 -0.00898 -0.00082 -0.01538 -0.01068 89 3PY 0.00543 -0.00168 0.00045 -0.00030 -0.00410 90 3PZ 0.00178 0.00170 0.00048 0.00002 0.00102 26 27 28 29 30 V V V V V Eigenvalues -- 0.40529 0.47181 0.53279 0.53614 0.57431 1 1 C 1S 0.01179 0.01128 0.01312 -0.00085 -0.07175 2 2S -0.07501 0.14548 0.16796 -0.00165 -0.01995 3 2PX 0.31261 0.17574 -0.37441 -0.03416 -0.46686 4 2PY -0.08937 -0.24422 -0.01781 -0.12591 -0.00828 5 2PZ 0.01280 -0.08586 -0.01010 -0.48330 -0.00627 6 3S 0.58483 -0.29874 -0.25044 0.07192 0.12943 7 3PX 2.57162 -0.54976 0.32454 0.55926 1.11488 8 3PY -1.58546 0.41243 0.02510 -0.24926 -0.81093 9 3PZ -0.11181 -0.07039 -0.03371 0.33583 0.05176 10 4XX 0.02367 -0.01371 0.07523 -0.00168 -0.08585 11 4YY -0.01400 0.03426 -0.01500 0.01519 -0.05235 12 4ZZ -0.00980 -0.00058 -0.00399 -0.01187 0.04851 13 4XY -0.00733 -0.06635 -0.04864 -0.00033 0.00901 14 4XZ -0.00125 0.00187 -0.01608 -0.00835 0.01523 15 4YZ 0.00400 -0.00006 0.00967 0.02573 0.03853 16 2 C 1S 0.02812 0.00543 -0.01331 0.00018 0.01055 17 2S 0.00421 0.20076 0.15373 -0.00769 -0.28547 18 2PX -0.03384 -0.29606 -0.28164 -0.04007 0.16554 19 2PY -0.05481 0.32715 -0.13300 -0.18825 -0.32146 20 2PZ 0.14651 -0.07114 -0.02034 -0.47802 0.16547 21 3S -2.07920 0.15473 -0.25964 -0.33724 -0.65355 22 3PX 0.71431 0.41985 0.32098 0.15926 0.24354 23 3PY -2.03728 -0.30999 0.51889 -0.28033 0.14248 24 3PZ 0.45201 0.08407 -0.10284 0.55593 -0.16834 25 4XX -0.04313 0.01195 -0.04607 0.00369 -0.03095 26 4YY 0.02154 0.02910 0.03583 -0.02637 -0.03621 27 4ZZ 0.00466 0.01154 0.01765 0.01147 0.00595 28 4XY -0.00845 -0.02669 0.03978 -0.00827 0.00312 29 4XZ 0.01636 0.00930 -0.00204 0.02196 0.00776 30 4YZ -0.00059 -0.01517 -0.02272 -0.01956 0.00790 31 3 H 1S -0.04360 -0.01485 0.30467 -0.09210 0.04751 32 2S -1.03728 0.06664 0.20905 -0.23377 0.19167 33 3PX 0.01386 0.01013 0.01946 -0.00059 0.01233 34 3PY -0.00483 -0.01901 0.00209 0.00690 0.01508 35 3PZ -0.00252 0.00693 -0.00251 -0.00429 -0.00316 36 4 H 1S -0.17492 -0.04016 -0.21408 -0.01682 -0.10216 37 2S 0.13812 -0.04078 0.05220 -0.00462 -0.18363 38 3PX -0.00558 0.01856 0.00288 -0.00356 -0.01187 39 3PY -0.00632 -0.01061 0.02898 -0.00865 0.01738 40 3PZ 0.00768 0.00135 -0.01029 -0.00037 -0.00100 41 5 C 1S -0.01179 0.01128 0.01312 0.00085 0.07175 42 2S 0.07501 0.14548 0.16796 0.00165 0.01996 43 2PX 0.31261 -0.17574 0.37441 -0.03417 -0.46686 44 2PY 0.08937 -0.24422 -0.01781 0.12591 0.00828 45 2PZ 0.01280 0.08586 0.01009 -0.48330 -0.00627 46 3S -0.58483 -0.29874 -0.25044 -0.07191 -0.12943 47 3PX 2.57162 0.54976 -0.32452 0.55927 1.11488 48 3PY 1.58546 0.41243 0.02511 0.24926 0.81093 49 3PZ -0.11181 0.07039 0.03372 0.33583 0.05176 50 4XX -0.02367 -0.01371 0.07523 0.00168 0.08585 51 4YY 0.01400 0.03426 -0.01500 -0.01519 0.05235 52 4ZZ 0.00980 -0.00058 -0.00399 0.01187 -0.04851 53 4XY -0.00733 0.06635 0.04864 -0.00033 0.00901 54 4XZ 0.00125 0.00187 -0.01607 0.00835 -0.01523 55 4YZ 0.00400 0.00006 -0.00967 0.02573 0.03853 56 6 C 1S -0.02812 0.00543 -0.01331 -0.00018 -0.01055 57 2S -0.00421 0.20076 0.15373 0.00769 0.28547 58 2PX -0.03384 0.29606 0.28164 -0.04008 0.16554 59 2PY 0.05481 0.32715 -0.13299 0.18825 0.32147 60 2PZ 0.14651 0.07114 0.02032 -0.47802 0.16546 61 3S 2.07921 0.15473 -0.25963 0.33724 0.65355 62 3PX 0.71431 -0.41985 -0.32098 0.15927 0.24354 63 3PY 2.03729 -0.30999 0.51890 0.28032 -0.14248 64 3PZ 0.45201 -0.08407 0.10285 0.55593 -0.16833 65 4XX 0.04313 0.01195 -0.04607 -0.00369 0.03095 66 4YY -0.02154 0.02910 0.03583 0.02637 0.03621 67 4ZZ -0.00466 0.01154 0.01765 -0.01147 -0.00595 68 4XY -0.00845 0.02669 -0.03978 -0.00827 0.00312 69 4XZ -0.01636 0.00930 -0.00204 -0.02196 -0.00776 70 4YZ -0.00059 0.01517 0.02272 -0.01956 0.00790 71 7 H 1S 0.17492 -0.04016 -0.21407 0.01683 0.10216 72 2S -0.13812 -0.04077 0.05220 0.00462 0.18362 73 3PX -0.00558 -0.01856 -0.00288 -0.00356 -0.01187 74 3PY 0.00632 -0.01061 0.02898 0.00865 -0.01738 75 3PZ 0.00768 -0.00135 0.01029 -0.00037 -0.00100 76 8 H 1S 0.04360 -0.01485 0.30467 0.09209 -0.04751 77 2S 1.03728 0.06665 0.20906 0.23376 -0.19167 78 3PX 0.01386 -0.01013 -0.01946 -0.00058 0.01233 79 3PY 0.00483 -0.01901 0.00209 -0.00690 -0.01508 80 3PZ -0.00252 -0.00693 0.00251 -0.00429 -0.00316 81 9 H 1S -0.03580 -0.10640 -0.19111 0.02518 -0.26238 82 2S 0.09711 0.08382 0.15253 0.04227 0.20902 83 3PX 0.00779 -0.03177 0.01565 0.00546 0.00183 84 3PY -0.00517 0.01546 -0.00536 -0.00218 -0.01793 85 3PZ 0.00065 -0.00590 -0.00316 -0.00035 0.00243 86 10 H 1S 0.03580 -0.10640 -0.19111 -0.02517 0.26238 87 2S -0.09711 0.08382 0.15252 -0.04227 -0.20902 88 3PX 0.00779 0.03177 -0.01565 0.00546 0.00183 89 3PY 0.00517 0.01546 -0.00536 0.00218 0.01793 90 3PZ 0.00065 0.00590 0.00316 -0.00035 0.00243 31 32 33 34 35 V V V V V Eigenvalues -- 0.58786 0.63341 0.65050 0.67579 0.68741 1 1 C 1S -0.01432 -0.02145 -0.01484 -0.03883 0.03244 2 2S -0.25075 -0.52688 0.05799 -0.02574 -0.01495 3 2PX 0.07686 0.08288 0.08278 0.17056 -0.29884 4 2PY -0.04711 0.02182 0.15623 -0.29112 0.16989 5 2PZ -0.19310 0.13993 0.52246 -0.49452 -0.50044 6 3S 0.31450 0.89274 0.00183 0.03012 0.13667 7 3PX -0.03760 0.04495 0.11811 -0.06651 0.42751 8 3PY 0.03718 0.05151 -0.55908 0.30872 -0.24993 9 3PZ 0.14014 -0.26641 -0.65147 0.97111 0.96805 10 4XX -0.04889 -0.06830 -0.01396 -0.03411 0.03554 11 4YY -0.02714 -0.09996 -0.01075 -0.06246 0.06280 12 4ZZ 0.00292 0.03605 0.01607 0.03125 -0.03899 13 4XY 0.00515 -0.04566 0.00066 0.04290 -0.02683 14 4XZ -0.00797 0.02671 -0.03927 0.01143 -0.00153 15 4YZ 0.04944 0.02500 0.01111 0.02535 -0.00832 16 2 C 1S 0.00293 -0.01902 0.00118 0.03506 -0.04985 17 2S -0.18854 -0.38101 0.02000 -0.00481 -0.08824 18 2PX -0.02713 -0.02091 -0.04685 0.19067 -0.11072 19 2PY -0.21993 0.00459 -0.26284 -0.18646 0.24594 20 2PZ -0.62948 0.21287 -0.46782 0.29729 0.07539 21 3S 0.17999 0.58110 -0.34858 -0.27612 0.18723 22 3PX 0.06376 0.29540 0.17586 -0.21907 0.12733 23 3PY 0.19832 -0.25998 0.19965 0.23282 -0.54293 24 3PZ 0.66297 -0.15271 0.74513 -0.61414 -0.23541 25 4XX -0.01835 -0.09368 -0.01176 0.02270 -0.05160 26 4YY -0.01703 -0.03315 0.01442 0.06299 -0.08409 27 4ZZ 0.00341 0.02497 -0.00150 -0.02859 0.03565 28 4XY -0.00359 -0.02141 -0.00761 -0.01731 0.02827 29 4XZ 0.02524 0.01416 0.00350 0.00988 0.03658 30 4YZ -0.00998 0.03161 0.00412 -0.03081 0.04096 31 3 H 1S -0.03783 -0.17993 0.00837 0.20872 -0.31815 32 2S -0.00460 -0.13437 -0.02147 0.07994 -0.09338 33 3PX 0.00118 0.01553 0.00563 0.00451 -0.00649 34 3PY -0.00325 0.01051 0.00565 -0.00519 0.01260 35 3PZ -0.00414 -0.00282 -0.00521 -0.00532 -0.00920 36 4 H 1S -0.04206 -0.33586 -0.03942 0.10574 -0.21104 37 2S 0.00187 -0.09388 0.05175 0.08375 -0.02108 38 3PX -0.00511 -0.01023 -0.00462 0.00206 -0.01115 39 3PY -0.00117 -0.00285 -0.00161 -0.00078 -0.00158 40 3PZ -0.00120 0.00050 0.00213 -0.00026 0.00550 41 5 C 1S -0.01431 -0.02145 0.01484 -0.03883 0.03244 42 2S -0.25075 -0.52688 -0.05798 -0.02574 -0.01494 43 2PX -0.07686 -0.08288 0.08278 -0.17056 0.29883 44 2PY -0.04711 0.02182 -0.15624 -0.29112 0.16987 45 2PZ 0.19310 -0.13993 0.52246 0.49451 0.50044 46 3S 0.31450 0.89274 -0.00183 0.03012 0.13664 47 3PX 0.03762 -0.04495 0.11811 0.06651 -0.42753 48 3PY 0.03720 0.05151 0.55909 0.30873 -0.24990 49 3PZ -0.14014 0.26641 -0.65147 -0.97110 -0.96805 50 4XX -0.04889 -0.06830 0.01396 -0.03411 0.03554 51 4YY -0.02714 -0.09996 0.01075 -0.06246 0.06280 52 4ZZ 0.00292 0.03605 -0.01607 0.03125 -0.03899 53 4XY -0.00515 0.04566 0.00066 -0.04290 0.02683 54 4XZ -0.00797 0.02671 0.03927 0.01143 -0.00154 55 4YZ -0.04944 -0.02500 0.01111 -0.02535 0.00832 56 6 C 1S 0.00293 -0.01902 -0.00118 0.03506 -0.04985 57 2S -0.18854 -0.38101 -0.02000 -0.00481 -0.08822 58 2PX 0.02713 0.02090 -0.04686 -0.19067 0.11071 59 2PY -0.21992 0.00459 0.26284 -0.18646 0.24593 60 2PZ 0.62948 -0.21287 -0.46782 -0.29728 -0.07539 61 3S 0.18000 0.58110 0.34857 -0.27612 0.18719 62 3PX -0.06376 -0.29540 0.17587 0.21907 -0.12730 63 3PY 0.19831 -0.25998 -0.19965 0.23282 -0.54292 64 3PZ -0.66297 0.15272 0.74513 0.61414 0.23541 65 4XX -0.01835 -0.09368 0.01176 0.02270 -0.05160 66 4YY -0.01703 -0.03315 -0.01442 0.06299 -0.08408 67 4ZZ 0.00341 0.02497 0.00150 -0.02859 0.03564 68 4XY 0.00359 0.02141 -0.00761 0.01731 -0.02827 69 4XZ 0.02524 0.01416 -0.00350 0.00988 0.03658 70 4YZ 0.00998 -0.03161 0.00412 0.03081 -0.04096 71 7 H 1S -0.04206 -0.33586 0.03942 0.10574 -0.21102 72 2S 0.00188 -0.09388 -0.05175 0.08375 -0.02107 73 3PX 0.00511 0.01023 -0.00462 -0.00206 0.01115 74 3PY -0.00117 -0.00285 0.00161 -0.00078 -0.00158 75 3PZ 0.00120 -0.00050 0.00213 0.00026 -0.00550 76 8 H 1S -0.03783 -0.17992 -0.00837 0.20872 -0.31814 77 2S -0.00460 -0.13437 0.02147 0.07994 -0.09338 78 3PX -0.00117 -0.01553 0.00563 -0.00451 0.00649 79 3PY -0.00325 0.01051 -0.00566 -0.00519 0.01260 80 3PZ 0.00414 0.00282 -0.00521 0.00532 0.00920 81 9 H 1S -0.11519 -0.38369 -0.08213 -0.20248 0.15780 82 2S -0.04056 -0.02925 0.12377 0.00923 0.09144 83 3PX -0.00374 -0.01124 -0.00707 -0.00622 -0.00097 84 3PY -0.00640 -0.01662 -0.01192 -0.01211 0.00480 85 3PZ 0.01032 -0.00053 -0.00101 0.01285 0.00891 86 10 H 1S -0.11519 -0.38369 0.08213 -0.20249 0.15780 87 2S -0.04057 -0.02925 -0.12377 0.00923 0.09143 88 3PX 0.00374 0.01124 -0.00707 0.00622 0.00097 89 3PY -0.00640 -0.01662 0.01192 -0.01211 0.00480 90 3PZ -0.01032 0.00053 -0.00101 -0.01285 -0.00891 36 37 38 39 40 V V V V V Eigenvalues -- 0.68807 0.81835 0.83378 0.84965 0.87290 1 1 C 1S -0.02974 -0.01104 -0.02805 0.01295 -0.01348 2 2S 0.35673 -0.02627 0.21356 -0.26337 0.52244 3 2PX 0.19893 0.12628 0.36731 0.11455 0.23224 4 2PY -0.34797 0.09142 0.57574 -0.09738 0.56253 5 2PZ 0.00510 -0.03644 -0.24855 0.01892 -0.12856 6 3S -0.54385 -0.37189 0.84015 0.98478 -0.94987 7 3PX 0.39242 -0.66314 -1.89248 -0.93928 -0.40365 8 3PY 0.12801 -0.46398 -2.50729 0.06968 -1.30826 9 3PZ -0.03515 0.21953 0.78299 0.14217 0.41822 10 4XX 0.00598 -0.07760 0.05517 -0.01860 0.05374 11 4YY -0.01590 0.03336 -0.06509 0.04712 -0.06052 12 4ZZ 0.02529 0.01632 0.02170 -0.03432 0.03912 13 4XY 0.04212 0.00337 -0.04242 0.05131 -0.11656 14 4XZ -0.02469 0.00647 0.01106 -0.01141 0.01316 15 4YZ 0.00972 -0.01803 0.03549 -0.01602 0.04948 16 2 C 1S 0.06770 -0.00035 -0.00140 0.00243 0.01467 17 2S 0.27867 0.02537 0.13112 -0.14537 -0.01930 18 2PX 0.25769 -0.52684 -0.11325 -0.54891 -0.05101 19 2PY -0.29508 -0.42090 -0.15976 -0.37442 0.08529 20 2PZ 0.07679 0.18728 0.11841 0.19999 -0.02579 21 3S -1.01443 0.00382 -1.11689 0.44541 -0.28089 22 3PX -0.38028 1.46386 1.06786 1.46545 0.52372 23 3PY 0.14270 1.16502 0.59389 1.09490 -0.23046 24 3PZ -0.02290 -0.54490 -0.36361 -0.55124 0.00690 25 4XX 0.11194 0.10355 -0.03452 0.10822 0.00215 26 4YY 0.09266 -0.09967 0.00916 -0.09685 0.01943 27 4ZZ -0.05874 -0.00001 0.02126 -0.02252 -0.01670 28 4XY -0.03147 -0.04046 0.01835 -0.02471 0.03783 29 4XZ -0.02101 -0.00929 -0.00336 -0.00295 -0.01096 30 4YZ -0.05758 0.04465 -0.00983 0.03061 -0.01881 31 3 H 1S 0.32798 -0.31642 0.00845 -0.24974 0.08626 32 2S -0.03167 1.37195 0.70905 1.24646 -0.18204 33 3PX 0.00056 0.01607 -0.00480 0.01148 -0.02517 34 3PY -0.00913 0.06852 0.03058 0.06154 0.00121 35 3PZ 0.00233 -0.02599 -0.00300 -0.01660 0.00578 36 4 H 1S 0.37384 0.29024 0.05718 0.30501 0.10692 37 2S 0.15091 -1.30455 -0.41759 -1.40735 -0.33208 38 3PX 0.01095 0.06886 0.01260 0.07762 0.01632 39 3PY -0.00691 -0.00563 -0.01060 -0.00028 -0.01065 40 3PZ 0.00142 -0.00900 -0.00131 -0.00955 0.00307 41 5 C 1S 0.02974 -0.01104 0.02805 -0.01295 -0.01348 42 2S -0.35673 -0.02627 -0.21356 0.26337 0.52244 43 2PX 0.19895 -0.12628 0.36731 0.11455 -0.23223 44 2PY 0.34798 0.09142 -0.57574 0.09738 0.56253 45 2PZ 0.00513 0.03644 -0.24855 0.01893 0.12856 46 3S 0.54386 -0.37189 -0.84015 -0.98478 -0.94988 47 3PX 0.39240 0.66313 -1.89248 -0.93928 0.40365 48 3PY -0.12802 -0.46397 2.50729 -0.06968 -1.30826 49 3PZ -0.03519 -0.21953 0.78301 0.14217 -0.41823 50 4XX -0.00598 -0.07760 -0.05517 0.01860 0.05374 51 4YY 0.01591 0.03336 0.06509 -0.04712 -0.06052 52 4ZZ -0.02529 0.01632 -0.02170 0.03432 0.03912 53 4XY 0.04212 -0.00337 -0.04242 0.05131 0.11656 54 4XZ 0.02469 0.00647 -0.01106 0.01141 0.01316 55 4YZ 0.00972 0.01803 0.03549 -0.01602 -0.04948 56 6 C 1S -0.06770 -0.00035 0.00140 -0.00243 0.01466 57 2S -0.27868 0.02537 -0.13112 0.14537 -0.01930 58 2PX 0.25769 0.52684 -0.11326 -0.54891 0.05101 59 2PY 0.29510 -0.42090 0.15976 0.37442 0.08529 60 2PZ 0.07678 -0.18728 0.11841 0.19999 0.02578 61 3S 1.01444 0.00383 1.11690 -0.44541 -0.28089 62 3PX -0.38029 -1.46386 1.06786 1.46545 -0.52372 63 3PY -0.14273 1.16502 -0.59390 -1.09491 -0.23046 64 3PZ -0.02289 0.54491 -0.36362 -0.55124 -0.00690 65 4XX -0.11194 0.10355 0.03452 -0.10822 0.00215 66 4YY -0.09267 -0.09967 -0.00916 0.09685 0.01943 67 4ZZ 0.05874 -0.00001 -0.02126 0.02252 -0.01670 68 4XY -0.03147 0.04046 0.01835 -0.02471 -0.03783 69 4XZ 0.02101 -0.00929 0.00336 0.00295 -0.01096 70 4YZ -0.05758 -0.04465 -0.00983 0.03061 0.01881 71 7 H 1S -0.37386 0.29024 -0.05718 -0.30501 0.10692 72 2S -0.15091 -1.30455 0.41759 1.40735 -0.33208 73 3PX 0.01095 -0.06886 0.01260 0.07762 -0.01632 74 3PY 0.00691 -0.00563 0.01060 0.00028 -0.01065 75 3PZ 0.00142 0.00900 -0.00131 -0.00955 -0.00307 76 8 H 1S -0.32799 -0.31642 -0.00845 0.24974 0.08626 77 2S 0.03167 1.37194 -0.70905 -1.24646 -0.18203 78 3PX 0.00056 -0.01607 -0.00480 0.01148 0.02517 79 3PY 0.00913 0.06852 -0.03058 -0.06154 0.00121 80 3PZ 0.00233 0.02599 -0.00300 -0.01660 -0.00578 81 9 H 1S -0.00131 0.06112 -0.33099 0.19845 -0.46059 82 2S -0.01523 0.28956 2.10619 -0.30282 1.66774 83 3PX 0.02263 -0.00140 -0.04303 0.03719 -0.02311 84 3PY -0.00357 -0.02031 -0.08150 0.00891 -0.08784 85 3PZ -0.00462 0.00175 0.02165 0.00055 0.02723 86 10 H 1S 0.00131 0.06112 0.33099 -0.19845 -0.46059 87 2S 0.01523 0.28956 -2.10619 0.30282 1.66774 88 3PX 0.02263 0.00140 -0.04303 0.03719 0.02311 89 3PY 0.00357 -0.02031 0.08150 -0.00891 -0.08784 90 3PZ -0.00462 -0.00175 0.02165 0.00055 -0.02723 41 42 43 44 45 V V V V V Eigenvalues -- 0.92040 0.93514 0.95572 0.96137 1.08348 1 1 C 1S -0.00271 -0.00809 -0.00171 0.03291 0.02453 2 2S -0.46173 -0.18367 0.16657 0.51230 0.84322 3 2PX -0.12579 0.00148 -0.21767 -0.49739 0.19788 4 2PY 0.04497 0.06393 -0.10751 0.35923 -0.15184 5 2PZ -0.03193 -0.00693 -0.00803 0.01304 0.05172 6 3S 1.16426 0.43196 0.43340 -1.87406 -3.69007 7 3PX 0.35899 0.26882 -0.65250 3.82376 -1.50342 8 3PY -0.22640 -0.10771 1.04757 -2.37093 0.86367 9 3PZ 0.13866 -0.03997 0.10885 -0.19902 -0.19571 10 4XX -0.03798 0.00273 0.02694 -0.03506 0.07168 11 4YY -0.00260 -0.03802 0.03290 0.13708 0.04827 12 4ZZ -0.00638 0.00654 -0.04989 -0.01222 -0.02105 13 4XY -0.00059 -0.01215 -0.04424 -0.01971 0.11783 14 4XZ 0.00776 0.01638 0.11947 -0.04383 -0.03167 15 4YZ -0.01326 0.03038 0.04914 -0.05906 0.00879 16 2 C 1S 0.01759 0.02079 0.00273 0.00962 -0.02661 17 2S -0.66927 -0.82716 0.45962 0.48855 -1.08492 18 2PX -0.27592 -0.19961 -0.42711 -0.13983 0.01366 19 2PY 0.34056 0.30235 0.05443 0.21272 -0.14999 20 2PZ -0.00556 -0.13326 -0.01884 -0.03484 0.03565 21 3S 0.96142 1.63447 0.23820 -3.01524 4.12317 22 3PX 0.63888 0.31729 1.06239 0.50048 -0.29277 23 3PY -0.74537 -0.87515 0.41440 -1.64381 1.46070 24 3PZ -0.00295 0.33376 -0.28585 0.49320 -0.31204 25 4XX 0.04343 0.03121 -0.01320 0.10798 -0.10140 26 4YY -0.02664 0.00044 0.12514 -0.04545 0.00608 27 4ZZ -0.05268 -0.07741 -0.03980 -0.00995 -0.01959 28 4XY 0.09622 0.09448 0.02662 0.06564 -0.05072 29 4XZ -0.06765 -0.02830 0.02053 -0.03522 0.04724 30 4YZ -0.03087 -0.03637 -0.01696 -0.02976 -0.01776 31 3 H 1S 0.40111 0.42178 0.33578 0.01473 0.05519 32 2S -0.82893 -1.39898 0.12230 -0.42276 -0.09964 33 3PX -0.03286 -0.05778 0.03499 -0.01162 0.01381 34 3PY -0.04305 -0.05246 -0.01161 0.00600 -0.02469 35 3PZ 0.02480 0.01039 -0.02403 0.00601 0.01537 36 4 H 1S 0.41563 0.41157 -0.22777 0.24870 -0.21399 37 2S -1.02982 -0.88317 -0.45683 -0.11499 -0.50266 38 3PX 0.05657 0.05977 0.01760 0.00139 0.02412 39 3PY 0.03211 0.02097 0.02706 0.01945 0.01564 40 3PZ -0.02828 -0.00448 -0.00358 0.00120 -0.00010 41 5 C 1S -0.00271 0.00809 0.00171 -0.03291 0.02453 42 2S -0.46173 0.18367 -0.16658 -0.51230 0.84321 43 2PX 0.12579 0.00148 -0.21767 -0.49739 -0.19789 44 2PY 0.04497 -0.06393 0.10751 -0.35923 -0.15184 45 2PZ 0.03192 -0.00693 -0.00803 0.01304 -0.05172 46 3S 1.16426 -0.43195 -0.43340 1.87407 -3.69007 47 3PX -0.35899 0.26882 -0.65250 3.82376 1.50343 48 3PY -0.22640 0.10771 -1.04757 2.37093 0.86367 49 3PZ -0.13866 -0.03997 0.10885 -0.19901 0.19571 50 4XX -0.03798 -0.00273 -0.02694 0.03506 0.07168 51 4YY -0.00260 0.03802 -0.03290 -0.13708 0.04827 52 4ZZ -0.00638 -0.00654 0.04989 0.01222 -0.02105 53 4XY 0.00059 -0.01215 -0.04424 -0.01971 -0.11783 54 4XZ 0.00776 -0.01638 -0.11947 0.04383 -0.03167 55 4YZ 0.01326 0.03038 0.04914 -0.05906 -0.00879 56 6 C 1S 0.01759 -0.02079 -0.00273 -0.00962 -0.02661 57 2S -0.66928 0.82716 -0.45962 -0.48855 -1.08492 58 2PX 0.27592 -0.19961 -0.42711 -0.13983 -0.01366 59 2PY 0.34056 -0.30235 -0.05443 -0.21272 -0.14999 60 2PZ 0.00556 -0.13326 -0.01884 -0.03484 -0.03565 61 3S 0.96142 -1.63447 -0.23820 3.01524 4.12317 62 3PX -0.63888 0.31728 1.06239 0.50048 0.29277 63 3PY -0.74538 0.87515 -0.41439 1.64381 1.46070 64 3PZ 0.00295 0.33376 -0.28585 0.49320 0.31205 65 4XX 0.04343 -0.03121 0.01320 -0.10798 -0.10140 66 4YY -0.02664 -0.00044 -0.12514 0.04545 0.00608 67 4ZZ -0.05268 0.07741 0.03980 0.00995 -0.01959 68 4XY -0.09622 0.09448 0.02662 0.06564 0.05072 69 4XZ -0.06765 0.02830 -0.02053 0.03522 0.04724 70 4YZ 0.03087 -0.03637 -0.01696 -0.02976 0.01776 71 7 H 1S 0.41563 -0.41157 0.22777 -0.24870 -0.21399 72 2S -1.02982 0.88316 0.45683 0.11499 -0.50266 73 3PX -0.05657 0.05977 0.01760 0.00139 -0.02412 74 3PY 0.03211 -0.02097 -0.02706 -0.01945 0.01564 75 3PZ 0.02829 -0.00448 -0.00358 0.00120 0.00010 76 8 H 1S 0.40111 -0.42178 -0.33578 -0.01473 0.05519 77 2S -0.82893 1.39898 -0.12230 0.42276 -0.09963 78 3PX 0.03286 -0.05778 0.03499 -0.01162 -0.01381 79 3PY -0.04305 0.05246 0.01161 -0.00600 -0.02469 80 3PZ -0.02480 0.01039 -0.02403 0.00601 -0.01537 81 9 H 1S 0.07619 -0.16180 -0.27817 0.25233 0.20097 82 2S -0.20208 0.11934 -0.16429 0.31005 0.23075 83 3PX 0.00687 -0.00046 -0.02540 0.00033 -0.02088 84 3PY 0.01341 -0.00754 0.02984 -0.01966 -0.00173 85 3PZ -0.00384 0.00584 0.04113 -0.01356 0.01496 86 10 H 1S 0.07619 0.16180 0.27817 -0.25233 0.20097 87 2S -0.20208 -0.11934 0.16429 -0.31005 0.23075 88 3PX -0.00687 -0.00046 -0.02540 0.00033 0.02088 89 3PY 0.01341 0.00754 -0.02984 0.01966 -0.00173 90 3PZ 0.00384 0.00584 0.04113 -0.01356 -0.01496 46 47 48 49 50 V V V V V Eigenvalues -- 1.15640 1.21668 1.24735 1.39336 1.41392 1 1 C 1S -0.03845 -0.03185 -0.00016 0.01069 0.00647 2 2S -1.13068 -0.69411 -0.38103 0.23061 0.19650 3 2PX -0.06112 0.04226 0.32192 0.03659 -0.03579 4 2PY 0.10899 0.10632 0.29095 0.03766 -0.07098 5 2PZ 0.00731 -0.03423 -0.09763 0.06168 -0.08599 6 3S 4.06710 3.98765 -0.12598 -1.13555 -0.52170 7 3PX 1.03776 -1.99093 -1.27936 0.41516 -0.00417 8 3PY -0.71164 -2.19936 -1.41682 -0.15518 0.30813 9 3PZ -0.02703 0.64681 0.67110 -0.10773 -0.01605 10 4XX -0.02095 -0.04826 -0.10900 0.04552 0.03489 11 4YY -0.07046 0.04816 0.05005 0.12953 -0.19839 12 4ZZ -0.01483 -0.01590 0.03159 -0.16284 0.16662 13 4XY -0.04200 -0.00434 0.04780 0.09818 -0.02672 14 4XZ 0.04641 -0.23605 0.04331 0.16697 0.01531 15 4YZ 0.07432 0.12746 -0.07160 0.29415 -0.28798 16 2 C 1S 0.02332 0.00924 0.00852 -0.00139 -0.00483 17 2S 0.82543 0.18041 0.36211 -0.09633 -0.11331 18 2PX 0.02252 -0.00536 -0.10654 0.11769 0.02100 19 2PY 0.11268 -0.03798 0.01120 -0.00348 -0.02276 20 2PZ -0.04524 0.05464 0.01593 0.02767 -0.08922 21 3S -3.54184 -1.78570 -1.06073 0.09013 0.52255 22 3PX 0.02326 1.55102 1.70001 -0.43826 -0.35765 23 3PY -1.35378 0.36522 0.84762 -0.04147 0.06217 24 3PZ 0.41829 -0.24101 -0.56084 0.06274 0.10387 25 4XX 0.08203 -0.06927 -0.07041 0.11688 -0.09801 26 4YY -0.03439 -0.01821 0.09707 -0.01505 0.03359 27 4ZZ 0.03232 0.09743 0.02610 -0.09389 0.06902 28 4XY 0.05342 0.07836 0.04951 0.09458 -0.10068 29 4XZ -0.01411 0.10662 -0.06047 0.31974 -0.35661 30 4YZ 0.01193 -0.17373 -0.00952 0.06494 0.12396 31 3 H 1S -0.12489 0.43601 0.38658 -0.10178 -0.06973 32 2S 0.04239 0.37263 0.74948 -0.00244 -0.08885 33 3PX -0.02777 0.02180 0.04626 -0.04870 -0.02723 34 3PY 0.03225 0.00398 -0.02404 -0.01839 0.01465 35 3PZ -0.00083 0.05259 0.00160 -0.07135 0.02166 36 4 H 1S 0.30520 -0.21739 -0.45852 0.01177 0.02686 37 2S 0.52472 -0.28971 -0.43160 0.21749 0.10744 38 3PX -0.01248 -0.00777 -0.03349 0.01877 -0.02294 39 3PY -0.02776 0.04189 0.05312 0.03687 -0.05882 40 3PZ 0.01439 0.04065 -0.03900 0.16213 -0.17308 41 5 C 1S 0.03845 0.03185 -0.00016 -0.01069 0.00647 42 2S 1.13068 0.69411 -0.38103 -0.23061 0.19649 43 2PX -0.06112 0.04226 -0.32192 0.03659 0.03580 44 2PY -0.10899 -0.10632 0.29095 -0.03766 -0.07098 45 2PZ 0.00731 -0.03423 0.09763 0.06168 0.08600 46 3S -4.06710 -3.98764 -0.12600 1.13556 -0.52163 47 3PX 1.03777 -1.99095 1.27935 0.41516 0.00419 48 3PY 0.71164 2.19937 -1.41678 0.15517 0.30808 49 3PZ -0.02704 0.64682 -0.67110 -0.10773 0.01604 50 4XX 0.02095 0.04826 -0.10900 -0.04552 0.03489 51 4YY 0.07046 -0.04816 0.05005 -0.12952 -0.19839 52 4ZZ 0.01483 0.01590 0.03159 0.16284 0.16662 53 4XY -0.04200 -0.00434 -0.04780 0.09818 0.02672 54 4XZ -0.04641 0.23605 0.04331 -0.16697 0.01531 55 4YZ 0.07432 0.12746 0.07160 0.29414 0.28799 56 6 C 1S -0.02332 -0.00924 0.00852 0.00139 -0.00483 57 2S -0.82543 -0.18042 0.36212 0.09633 -0.11331 58 2PX 0.02252 -0.00536 0.10654 0.11769 -0.02100 59 2PY -0.11268 0.03798 0.01120 0.00348 -0.02277 60 2PZ -0.04524 0.05464 -0.01593 0.02767 0.08922 61 3S 3.54184 1.78571 -1.06072 -0.09014 0.52250 62 3PX 0.02325 1.55103 -1.70000 -0.43827 0.35761 63 3PY 1.35379 -0.36522 0.84762 0.04147 0.06217 64 3PZ 0.41829 -0.24102 0.56085 0.06274 -0.10387 65 4XX -0.08203 0.06927 -0.07041 -0.11688 -0.09801 66 4YY 0.03439 0.01821 0.09707 0.01505 0.03360 67 4ZZ -0.03232 -0.09742 0.02610 0.09389 0.06902 68 4XY 0.05342 0.07836 -0.04951 0.09458 0.10068 69 4XZ 0.01411 -0.10662 -0.06047 -0.31973 -0.35661 70 4YZ 0.01193 -0.17373 0.00952 0.06494 -0.12397 71 7 H 1S -0.30521 0.21739 -0.45852 -0.01177 0.02686 72 2S -0.52472 0.28972 -0.43160 -0.21749 0.10743 73 3PX -0.01248 -0.00777 0.03349 0.01877 0.02294 74 3PY 0.02776 -0.04189 0.05312 -0.03687 -0.05882 75 3PZ 0.01439 0.04065 0.03900 0.16213 0.17308 76 8 H 1S 0.12489 -0.43601 0.38657 0.10178 -0.06972 77 2S -0.04239 -0.37263 0.74948 0.00244 -0.08884 78 3PX -0.02777 0.02180 -0.04626 -0.04870 0.02723 79 3PY -0.03225 -0.00398 -0.02404 0.01839 0.01465 80 3PZ -0.00083 0.05258 -0.00160 -0.07135 -0.02166 81 9 H 1S -0.32914 0.42428 0.36959 0.06216 -0.00735 82 2S -0.40299 0.58412 0.78444 0.14861 -0.03209 83 3PX 0.01229 -0.01582 -0.04626 0.05057 -0.01459 84 3PY 0.01467 0.04026 0.01131 0.02062 -0.04200 85 3PZ 0.01153 -0.00646 -0.00164 0.16565 -0.15157 86 10 H 1S 0.32914 -0.42428 0.36958 -0.06216 -0.00734 87 2S 0.40299 -0.58413 0.78442 -0.14861 -0.03208 88 3PX 0.01229 -0.01582 0.04627 0.05057 0.01459 89 3PY -0.01467 -0.04026 0.01131 -0.02062 -0.04200 90 3PZ 0.01153 -0.00646 0.00164 0.16565 0.15158 51 52 53 54 55 V V V V V Eigenvalues -- 1.46541 1.47324 1.54795 1.75296 1.84685 1 1 C 1S -0.00301 0.02751 -0.01188 -0.00084 0.02034 2 2S -0.03872 0.49841 -0.21813 -0.33175 -0.04893 3 2PX 0.00208 -0.01901 0.01026 0.22889 0.11431 4 2PY 0.02090 -0.12788 0.12411 -0.02487 0.01359 5 2PZ 0.01568 0.08375 0.01221 -0.01811 -0.01575 6 3S 0.19411 -2.94316 1.46830 0.32826 -0.40004 7 3PX 0.08112 0.90666 -0.24946 -0.32326 -0.38027 8 3PY -0.11891 2.48408 -2.12236 0.14875 -0.25081 9 3PZ 0.14359 -0.54990 0.30097 -0.07172 0.26147 10 4XX -0.03817 -0.03604 0.09034 0.41203 0.15239 11 4YY 0.08946 0.07613 0.03770 -0.14299 -0.34561 12 4ZZ -0.05003 -0.06167 -0.10209 -0.34267 0.28981 13 4XY -0.02170 -0.02852 0.09787 0.18310 -0.19733 14 4XZ -0.09970 -0.15675 0.38234 -0.11394 -0.02050 15 4YZ 0.13624 0.20263 0.11553 -0.05574 0.16729 16 2 C 1S 0.00239 -0.01331 0.01050 -0.01169 0.01288 17 2S 0.05252 -0.15629 0.01920 0.07245 0.07266 18 2PX 0.02714 -0.04512 0.07114 -0.11581 -0.03822 19 2PY -0.00317 0.10968 -0.07074 0.02639 -0.02628 20 2PZ 0.05244 0.05682 -0.04767 0.00584 0.02166 21 3S -0.29971 2.19174 -1.59755 0.18793 -0.15949 22 3PX 0.05827 -1.24891 0.77298 0.17659 0.04220 23 3PY -0.05436 -0.01668 -0.13556 -0.15490 0.19176 24 3PZ -0.08071 0.04968 0.06714 0.05019 -0.13235 25 4XX -0.04180 0.02641 -0.09873 -0.04302 -0.29452 26 4YY -0.20954 -0.18142 -0.04279 0.18276 0.11897 27 4ZZ 0.24636 0.15880 0.14273 -0.17248 0.24595 28 4XY -0.12514 -0.12267 -0.06183 0.17174 0.01147 29 4XZ -0.18381 -0.03436 -0.24504 -0.10979 0.15041 30 4YZ -0.34029 -0.30990 -0.02800 -0.15495 -0.02982 31 3 H 1S 0.00083 -0.25751 0.19686 -0.30375 -0.04537 32 2S 0.06312 -0.36462 0.09543 0.05046 0.18060 33 3PX 0.03546 0.01663 0.02030 0.00491 0.05235 34 3PY 0.07307 0.07068 0.03424 0.09649 0.02426 35 3PZ 0.24711 0.18920 0.13616 -0.01871 -0.01009 36 4 H 1S -0.01373 0.09287 -0.03037 0.00899 0.25912 37 2S 0.02073 0.20375 -0.10542 -0.13528 -0.08488 38 3PX -0.02788 0.00338 -0.03241 0.01057 0.12350 39 3PY -0.05048 -0.03075 -0.05930 0.05219 0.01975 40 3PZ -0.14857 -0.06795 -0.16814 -0.03898 0.01530 41 5 C 1S -0.00301 -0.02751 0.01188 -0.00084 0.02034 42 2S -0.03860 -0.49842 0.21814 -0.33175 -0.04893 43 2PX -0.00207 -0.01900 0.01027 -0.22889 -0.11431 44 2PY 0.02086 0.12789 -0.12412 -0.02487 0.01359 45 2PZ -0.01570 0.08374 0.01221 0.01811 0.01575 46 3S 0.19341 2.94322 -1.46831 0.32826 -0.40005 47 3PX -0.08131 0.90662 -0.24947 0.32326 0.38026 48 3PY -0.11830 -2.48410 2.12238 0.14875 -0.25081 49 3PZ -0.14346 -0.54994 0.30098 0.07172 -0.26147 50 4XX -0.03818 0.03603 -0.09033 0.41202 0.15239 51 4YY 0.08948 -0.07611 -0.03771 -0.14299 -0.34561 52 4ZZ -0.05004 0.06165 0.10210 -0.34267 0.28981 53 4XY 0.02171 -0.02851 0.09788 -0.18310 0.19733 54 4XZ -0.09975 0.15672 -0.38234 -0.11394 -0.02050 55 4YZ -0.13629 0.20259 0.11553 0.05574 -0.16729 56 6 C 1S 0.00239 0.01331 -0.01050 -0.01169 0.01288 57 2S 0.05248 0.15630 -0.01920 0.07245 0.07266 58 2PX -0.02712 -0.04513 0.07114 0.11581 0.03822 59 2PY -0.00314 -0.10968 0.07074 0.02639 -0.02628 60 2PZ -0.05245 0.05680 -0.04766 -0.00584 -0.02166 61 3S -0.29916 -2.19182 1.59757 0.18792 -0.15949 62 3PX -0.05798 -1.24891 0.77301 -0.17660 -0.04219 63 3PY -0.05435 0.01665 0.13555 -0.15490 0.19176 64 3PZ 0.08071 0.04970 0.06713 -0.05019 0.13235 65 4XX -0.04180 -0.02642 0.09873 -0.04302 -0.29452 66 4YY -0.20958 0.18137 0.04279 0.18276 0.11897 67 4ZZ 0.24640 -0.15874 -0.14274 -0.17248 0.24595 68 4XY 0.12516 -0.12264 -0.06183 -0.17174 -0.01147 69 4XZ -0.18381 0.03432 0.24503 -0.10980 0.15041 70 4YZ 0.34037 -0.30982 -0.02801 0.15495 0.02982 71 7 H 1S -0.01371 -0.09287 0.03037 0.00899 0.25912 72 2S 0.02077 -0.20374 0.10543 -0.13528 -0.08488 73 3PX 0.02788 0.00338 -0.03241 -0.01057 -0.12350 74 3PY -0.05049 0.03074 0.05930 0.05219 0.01975 75 3PZ 0.14859 -0.06792 -0.16814 0.03898 -0.01530 76 8 H 1S 0.00077 0.25751 -0.19687 -0.30375 -0.04537 77 2S 0.06304 0.36462 -0.09544 0.05046 0.18060 78 3PX -0.03546 0.01662 0.02030 -0.00492 -0.05234 79 3PY 0.07308 -0.07067 -0.03424 0.09649 0.02426 80 3PZ -0.24716 0.18915 0.13616 0.01871 0.01009 81 9 H 1S 0.00156 -0.35598 0.36145 -0.06198 0.43182 82 2S 0.03139 -0.69896 0.62470 -0.12999 0.11336 83 3PX 0.01933 -0.00872 0.07396 0.10099 0.10337 84 3PY 0.02127 0.00740 0.03895 -0.05172 0.11109 85 3PZ 0.09534 0.11052 0.13495 0.02141 -0.05615 86 10 H 1S 0.00147 0.35598 -0.36145 -0.06198 0.43182 87 2S 0.03122 0.69896 -0.62471 -0.12999 0.11335 88 3PX -0.01933 -0.00872 0.07396 -0.10099 -0.10337 89 3PY 0.02127 -0.00739 -0.03895 -0.05172 0.11109 90 3PZ -0.09537 0.11050 0.13496 -0.02141 0.05615 56 57 58 59 60 V V V V V Eigenvalues -- 1.90905 1.92009 1.93710 1.94909 2.03132 1 1 C 1S -0.01659 0.02029 0.00068 0.00546 0.00659 2 2S -0.26372 0.22392 0.09781 -0.26134 -0.33445 3 2PX -0.04176 -0.16162 0.09894 0.01346 0.08273 4 2PY 0.11255 0.05389 -0.05838 0.15388 0.12598 5 2PZ -0.04430 0.01942 0.04585 -0.03269 -0.02436 6 3S 0.17119 -1.61597 0.01488 -0.22179 -0.28201 7 3PX 0.07708 0.81583 -0.06732 0.21328 -0.46682 8 3PY -0.33301 0.47561 -0.07397 -0.10419 0.01748 9 3PZ 0.34872 -0.21212 0.54972 0.02696 0.16366 10 4XX 0.01169 0.01698 -0.08893 -0.17293 0.17715 11 4YY 0.10474 -0.17439 -0.12745 0.19692 -0.05958 12 4ZZ -0.21980 0.14500 0.25585 -0.12472 -0.15556 13 4XY -0.40766 -0.09802 -0.02904 -0.05433 0.17005 14 4XZ -0.16297 0.01096 -0.31212 0.05337 -0.12936 15 4YZ -0.14245 0.12141 -0.17668 -0.15147 -0.12753 16 2 C 1S -0.01494 0.00938 0.00182 -0.00380 0.00657 17 2S -0.29131 0.10679 -0.01462 -0.04710 0.18505 18 2PX 0.12051 -0.01766 -0.01290 0.00469 -0.10079 19 2PY -0.18299 0.06296 0.02009 -0.05523 0.03663 20 2PZ 0.04958 -0.00922 0.00014 0.00452 0.00232 21 3S 0.13223 0.09764 -0.03604 -0.03262 -0.05473 22 3PX 0.02202 -0.84868 0.30080 -0.02304 0.12031 23 3PY 0.28775 0.01840 -0.20097 0.44975 0.57703 24 3PZ -0.16890 0.09520 -0.27153 -0.16805 -0.26598 25 4XX 0.02868 -0.36089 0.19836 0.14439 -0.02147 26 4YY 0.13180 0.12940 -0.22107 -0.17467 -0.11680 27 4ZZ -0.30453 0.33564 0.02787 0.02991 0.26242 28 4XY -0.22111 -0.17498 0.18343 -0.37315 -0.23474 29 4XZ 0.02228 0.20572 0.10958 0.14022 0.18258 30 4YZ -0.16105 0.12011 -0.22499 0.07574 0.12169 31 3 H 1S 0.01674 -0.02174 -0.00807 0.39421 0.32872 32 2S 0.05939 -0.06981 -0.00632 0.01202 0.21113 33 3PX 0.12417 0.20249 -0.14210 0.00339 -0.01742 34 3PY -0.03837 -0.10444 0.07885 -0.15926 -0.15372 35 3PZ -0.04119 -0.00645 0.03114 0.07926 0.08101 36 4 H 1S -0.01534 0.47850 -0.20103 -0.05248 0.05464 37 2S -0.11662 0.20305 -0.06439 -0.00519 -0.08324 38 3PX 0.01187 0.18227 -0.05370 0.00345 0.10615 39 3PY -0.08297 -0.02303 0.09824 -0.27450 -0.28939 40 3PZ 0.04881 0.00201 0.17266 0.11432 0.12056 41 5 C 1S -0.01659 -0.02029 0.00068 -0.00546 0.00659 42 2S -0.26371 -0.22392 0.09784 0.26133 -0.33444 43 2PX 0.04176 -0.16163 -0.09894 0.01347 -0.08273 44 2PY 0.11254 -0.05389 -0.05838 -0.15388 0.12598 45 2PZ 0.04430 0.01942 -0.04585 -0.03269 0.02436 46 3S 0.17116 1.61597 0.01481 0.22179 -0.28203 47 3PX -0.07710 0.81583 0.06730 0.21328 0.46683 48 3PY -0.33300 -0.47561 -0.07393 0.10420 0.01751 49 3PZ -0.34872 -0.21214 -0.54971 0.02700 -0.16365 50 4XX 0.01169 -0.01699 -0.08892 0.17293 0.17715 51 4YY 0.10474 0.17439 -0.12747 -0.19692 -0.05958 52 4ZZ -0.21980 -0.14500 0.25587 0.12470 -0.15556 53 4XY 0.40766 -0.09802 0.02904 -0.05434 -0.17005 54 4XZ -0.16297 -0.01097 -0.31212 -0.05336 -0.12937 55 4YZ 0.14244 0.12142 0.17667 -0.15148 0.12752 56 6 C 1S -0.01494 -0.00938 0.00182 0.00380 0.00657 57 2S -0.29130 -0.10680 -0.01462 0.04710 0.18506 58 2PX -0.12051 -0.01767 0.01290 0.00469 0.10080 59 2PY -0.18298 -0.06296 0.02010 0.05523 0.03663 60 2PZ -0.04958 -0.00922 -0.00014 0.00452 -0.00233 61 3S 0.13224 -0.09764 -0.03601 0.03262 -0.05471 62 3PX -0.02201 -0.84869 -0.30077 -0.02303 -0.12032 63 3PY 0.28775 -0.01841 -0.20100 -0.44974 0.57705 64 3PZ 0.16890 0.09521 0.27152 -0.16806 0.26598 65 4XX 0.02867 0.36089 0.19834 -0.14440 -0.02147 66 4YY 0.13180 -0.12940 -0.22106 0.17468 -0.11680 67 4ZZ -0.30453 -0.33564 0.02788 -0.02991 0.26243 68 4XY 0.22111 -0.17498 -0.18345 -0.37314 0.23474 69 4XZ 0.02228 -0.20572 0.10958 -0.14022 0.18258 70 4YZ 0.16105 0.12012 0.22499 0.07572 -0.12171 71 7 H 1S -0.01534 -0.47850 -0.20101 0.05249 0.05463 72 2S -0.11662 -0.20305 -0.06439 0.00519 -0.08325 73 3PX -0.01188 0.18227 0.05369 0.00344 -0.10615 74 3PY -0.08297 0.02303 0.09825 0.27450 -0.28939 75 3PZ -0.04882 0.00200 -0.17265 0.11433 -0.12056 76 8 H 1S 0.01673 0.02174 -0.00810 -0.39421 0.32873 77 2S 0.05939 0.06981 -0.00633 -0.01202 0.21113 78 3PX -0.12417 0.20249 0.14209 0.00338 0.01742 79 3PY -0.03837 0.10445 0.07886 0.15925 -0.15372 80 3PZ 0.04119 -0.00646 -0.03113 0.07926 -0.08101 81 9 H 1S 0.13915 0.15093 0.03606 -0.11477 -0.06847 82 2S 0.03274 -0.24472 0.11490 0.02756 0.11119 83 3PX -0.04818 0.07606 0.03133 -0.09250 0.13117 84 3PY 0.03504 0.02370 -0.10293 -0.04761 -0.17327 85 3PZ -0.12674 -0.04979 -0.25941 0.01790 -0.06029 86 10 H 1S 0.13915 -0.15092 0.03607 0.11476 -0.06847 87 2S 0.03274 0.24473 0.11489 -0.02756 0.11119 88 3PX 0.04817 0.07606 -0.03134 -0.09250 -0.13118 89 3PY 0.03504 -0.02371 -0.10292 0.04761 -0.17327 90 3PZ 0.12673 -0.04978 0.25941 0.01789 0.06028 61 62 63 64 65 V V V V V Eigenvalues -- 2.04617 2.08746 2.14352 2.18845 2.26762 1 1 C 1S 0.01778 -0.00177 0.00084 -0.00837 0.00111 2 2S 0.35891 0.02244 -0.14935 0.03657 -0.02303 3 2PX 0.04024 -0.16186 -0.04725 -0.20534 -0.10915 4 2PY -0.14928 0.02253 0.07175 0.14875 0.06079 5 2PZ -0.01941 0.03778 -0.07919 0.01371 -0.02756 6 3S -0.41562 0.39685 -0.13459 -0.29576 -0.03605 7 3PX -0.67488 0.58209 0.33421 -0.03720 0.13636 8 3PY 0.79313 0.21892 -0.34533 -0.36613 0.08502 9 3PZ -0.04811 0.04349 -0.24127 0.04026 0.10704 10 4XX -0.01441 -0.13730 -0.10780 0.21350 0.07401 11 4YY -0.13797 0.11283 0.20681 -0.17099 -0.15839 12 4ZZ 0.19839 -0.00119 -0.13146 -0.04977 0.04370 13 4XY 0.11094 0.16513 -0.01415 -0.22024 0.10744 14 4XZ -0.15977 -0.06429 -0.29322 -0.00693 0.39006 15 4YZ 0.18153 -0.15988 0.22597 0.11687 -0.19355 16 2 C 1S 0.01303 0.00630 -0.00639 -0.01779 -0.00854 17 2S 0.23480 0.12930 -0.07550 -0.18261 -0.02372 18 2PX -0.20566 0.08015 0.06529 0.00410 -0.05599 19 2PY 0.08098 0.11470 0.04199 -0.08113 0.00928 20 2PZ 0.03550 -0.05557 0.07626 0.04329 -0.11400 21 3S 0.56868 -0.41151 -0.14020 0.21035 0.12806 22 3PX 0.50284 -0.68454 -0.22302 0.09972 -0.09620 23 3PY 0.40610 -0.55840 -0.02730 0.42671 0.02454 24 3PZ -0.11453 0.16568 0.36702 -0.12781 -0.24595 25 4XX 0.03564 -0.16416 -0.05087 -0.07234 -0.00191 26 4YY -0.19164 0.07849 0.20521 0.24227 0.10267 27 4ZZ 0.25518 0.14965 -0.15556 -0.24379 -0.11268 28 4XY 0.04818 -0.01310 -0.10815 -0.08262 -0.04758 29 4XZ -0.05727 0.11875 -0.19698 -0.02163 0.07905 30 4YZ 0.27293 -0.07905 0.19054 -0.14252 -0.11376 31 3 H 1S 0.25374 -0.14030 -0.04560 -0.14145 -0.04776 32 2S 0.10830 -0.28270 -0.09686 0.35631 0.05022 33 3PX -0.34817 0.41432 0.08897 -0.27426 0.02312 34 3PY 0.00015 -0.11034 -0.13378 0.16704 0.18561 35 3PZ -0.04420 0.01731 -0.30886 -0.04134 0.41657 36 4 H 1S -0.15649 0.28443 0.06206 0.00306 0.02130 37 2S -0.24877 0.31764 0.11924 -0.17689 -0.03346 38 3PX -0.03427 0.09966 -0.02609 0.05028 0.06503 39 3PY -0.20844 0.31244 -0.05546 -0.37185 -0.04924 40 3PZ -0.03721 -0.05745 -0.28257 0.08607 0.32630 41 5 C 1S -0.01778 -0.00177 -0.00084 0.00837 0.00111 42 2S -0.35892 0.02243 0.14935 -0.03657 -0.02302 43 2PX 0.04024 0.16187 -0.04724 -0.20534 0.10915 44 2PY 0.14929 0.02253 -0.07175 -0.14875 0.06078 45 2PZ -0.01941 -0.03778 -0.07919 0.01371 0.02756 46 3S 0.41561 0.39685 0.13458 0.29576 -0.03608 47 3PX -0.67487 -0.58209 0.33422 -0.03720 -0.13638 48 3PY -0.79313 0.21891 0.34534 0.36613 0.08502 49 3PZ -0.04811 -0.04348 -0.24127 0.04026 -0.10704 50 4XX 0.01441 -0.13730 0.10780 -0.21351 0.07400 51 4YY 0.13796 0.11284 -0.20681 0.17099 -0.15839 52 4ZZ -0.19840 -0.00119 0.13145 0.04977 0.04370 53 4XY 0.11094 -0.16513 -0.01415 -0.22024 -0.10744 54 4XZ 0.15977 -0.06430 0.29322 0.00692 0.39006 55 4YZ 0.18154 0.15988 0.22597 0.11687 0.19354 56 6 C 1S -0.01303 0.00630 0.00639 0.01779 -0.00853 57 2S -0.23480 0.12929 0.07550 0.18261 -0.02372 58 2PX -0.20566 -0.08015 0.06529 0.00410 0.05599 59 2PY -0.08098 0.11470 -0.04199 0.08113 0.00928 60 2PZ 0.03550 0.05557 0.07626 0.04329 0.11400 61 3S -0.56868 -0.41150 0.14020 -0.21035 0.12806 62 3PX 0.50284 0.68455 -0.22301 0.09972 0.09620 63 3PY -0.40608 -0.55840 0.02731 -0.42671 0.02453 64 3PZ -0.11452 -0.16569 0.36702 -0.12781 0.24595 65 4XX -0.03564 -0.16416 0.05087 0.07234 -0.00191 66 4YY 0.19164 0.07850 -0.20521 -0.24227 0.10267 67 4ZZ -0.25518 0.14965 0.15557 0.24379 -0.11268 68 4XY 0.04819 0.01310 -0.10814 -0.08262 0.04758 69 4XZ 0.05728 0.11875 0.19698 0.02163 0.07905 70 4YZ 0.27292 0.07905 0.19054 -0.14252 0.11376 71 7 H 1S 0.15649 0.28443 -0.06206 -0.00306 0.02130 72 2S 0.24877 0.31764 -0.11924 0.17689 -0.03346 73 3PX -0.03427 -0.09966 -0.02609 0.05028 -0.06503 74 3PY 0.20843 0.31244 0.05546 0.37185 -0.04924 75 3PZ -0.03721 0.05745 -0.28257 0.08607 -0.32630 76 8 H 1S -0.25373 -0.14030 0.04561 0.14145 -0.04776 77 2S -0.10830 -0.28270 0.09686 -0.35631 0.05022 78 3PX -0.34817 -0.41432 0.08896 -0.27426 -0.02312 79 3PY -0.00016 -0.11034 0.13377 -0.16705 0.18561 80 3PZ -0.04420 -0.01731 -0.30886 -0.04133 -0.41657 81 9 H 1S -0.00162 -0.26772 -0.03306 0.27365 0.00292 82 2S -0.11026 -0.05647 0.07205 -0.02085 -0.06298 83 3PX 0.19731 -0.11134 -0.08389 -0.10380 -0.18484 84 3PY -0.07434 -0.10903 0.05195 0.18472 0.08127 85 3PZ 0.00011 -0.11620 0.22849 -0.08103 -0.00603 86 10 H 1S 0.00162 -0.26772 0.03305 -0.27365 0.00292 87 2S 0.11026 -0.05647 -0.07204 0.02085 -0.06298 88 3PX 0.19731 0.11134 -0.08389 -0.10380 0.18484 89 3PY 0.07434 -0.10903 -0.05196 -0.18472 0.08126 90 3PZ 0.00011 0.11620 0.22849 -0.08103 0.00603 66 67 68 69 70 V V V V V Eigenvalues -- 2.37918 2.39254 2.41188 2.44705 2.48821 1 1 C 1S -0.04686 -0.00189 0.05233 0.00345 0.01685 2 2S -0.24758 0.07937 0.27141 -0.02298 -0.07912 3 2PX -0.21346 0.11851 0.20333 -0.08447 -0.13280 4 2PY -0.04487 -0.05068 0.06818 0.00326 0.32451 5 2PZ -0.03558 -0.06263 -0.08281 -0.00155 -0.05704 6 3S 1.99275 -0.34481 -2.12697 0.00399 -0.74479 7 3PX -1.76857 -0.29308 1.93444 0.09099 -2.38015 8 3PY -0.17697 0.21730 -0.05581 -0.02134 1.76364 9 3PZ 0.23378 -0.11411 -0.33408 -0.11794 0.02396 10 4XX 0.32707 0.04092 -0.39688 -0.08556 0.07126 11 4YY -0.14735 -0.02229 -0.01047 -0.09152 -0.29220 12 4ZZ -0.19981 -0.02336 0.45876 0.15062 0.23293 13 4XY 0.14172 -0.21315 -0.24906 0.05424 0.19631 14 4XZ -0.23397 0.04740 0.04819 -0.27902 -0.06397 15 4YZ -0.29288 -0.08059 0.02468 -0.16182 0.10275 16 2 C 1S -0.00062 -0.00550 -0.00039 0.00068 -0.05116 17 2S 0.03984 -0.10276 -0.01240 0.03828 -0.12500 18 2PX 0.02850 0.01794 -0.06542 -0.00560 -0.26462 19 2PY 0.00187 -0.10651 -0.02140 0.07476 0.22722 20 2PZ -0.04950 -0.01131 -0.01871 -0.03486 -0.01228 21 3S 0.06508 0.49203 -0.24116 -0.06114 2.88426 22 3PX 0.37634 -0.20015 -0.31534 -0.04568 -0.71469 23 3PY 0.50066 0.00380 -0.54485 0.01326 1.41916 24 3PZ -0.24277 -0.02333 0.18873 0.03483 -0.36184 25 4XX -0.12685 0.11867 0.01707 -0.12877 0.23662 26 4YY 0.15617 -0.14093 -0.09958 0.04799 0.09851 27 4ZZ 0.02679 -0.04003 0.00805 0.13044 -0.39063 28 4XY 0.03601 -0.07250 -0.11841 -0.10440 -0.33474 29 4XZ -0.14159 -0.13265 -0.20584 -0.28375 0.01240 30 4YZ 0.01973 0.18805 0.08015 -0.10323 -0.19915 31 3 H 1S 0.00887 0.05257 -0.00650 -0.02746 -0.04567 32 2S 0.37465 -0.19010 -0.34569 0.03366 0.24802 33 3PX 0.00992 0.13701 -0.01623 -0.03084 0.23738 34 3PY 0.05203 -0.07786 -0.01393 -0.03678 -0.12212 35 3PZ 0.08869 0.19571 0.00835 -0.25409 -0.05277 36 4 H 1S -0.02966 -0.08824 0.04035 0.03906 -0.20655 37 2S -0.18837 0.14344 0.16669 -0.01370 0.13441 38 3PX 0.17322 -0.08603 -0.09254 0.12679 -0.12561 39 3PY -0.08675 0.36661 0.21530 -0.00180 -0.05849 40 3PZ 0.29570 0.17388 0.30047 0.39305 0.02467 41 5 C 1S 0.04686 -0.00189 -0.05233 0.00345 -0.01685 42 2S 0.24758 0.07937 -0.27141 -0.02297 0.07913 43 2PX -0.21346 -0.11852 0.20333 0.08447 -0.13279 44 2PY 0.04487 -0.05068 -0.06818 0.00327 -0.32450 45 2PZ -0.03558 0.06263 -0.08281 0.00155 -0.05704 46 3S -1.99275 -0.34484 2.12697 0.00391 0.74474 47 3PX -1.76857 0.29306 1.93443 -0.09101 -2.38014 48 3PY 0.17697 0.21731 0.05581 -0.02131 -1.76362 49 3PZ 0.23378 0.11412 -0.33408 0.11795 0.02397 50 4XX -0.32707 0.04092 0.39688 -0.08557 -0.07126 51 4YY 0.14736 -0.02228 0.01047 -0.09153 0.29219 52 4ZZ 0.19980 -0.02336 -0.45876 0.15064 -0.23292 53 4XY 0.14171 0.21315 -0.24906 -0.05424 0.19630 54 4XZ 0.23397 0.04741 -0.04820 -0.27902 0.06397 55 4YZ -0.29289 0.08059 0.02469 0.16181 0.10275 56 6 C 1S 0.00062 -0.00550 0.00039 0.00068 0.05115 57 2S -0.03984 -0.10276 0.01240 0.03828 0.12499 58 2PX 0.02850 -0.01794 -0.06542 0.00560 -0.26462 59 2PY -0.00187 -0.10651 0.02140 0.07476 -0.22721 60 2PZ -0.04950 0.01130 -0.01871 0.03486 -0.01228 61 3S -0.06509 0.49204 0.24116 -0.06109 -2.88422 62 3PX 0.37634 0.20015 -0.31534 0.04570 -0.71468 63 3PY -0.50066 0.00380 0.54485 0.01327 -1.41914 64 3PZ -0.24277 0.02333 0.18873 -0.03483 -0.36184 65 4XX 0.12685 0.11867 -0.01707 -0.12876 -0.23661 66 4YY -0.15617 -0.14094 0.09959 0.04799 -0.09852 67 4ZZ -0.02679 -0.04002 -0.00805 0.13043 0.39063 68 4XY 0.03601 0.07250 -0.11841 0.10441 -0.33473 69 4XZ 0.14160 -0.13265 0.20584 -0.28375 -0.01240 70 4YZ 0.01974 -0.18805 0.08016 0.10323 -0.19913 71 7 H 1S 0.02966 -0.08824 -0.04035 0.03906 0.20655 72 2S 0.18836 0.14344 -0.16670 -0.01369 -0.13441 73 3PX 0.17322 0.08603 -0.09254 -0.12678 -0.12561 74 3PY 0.08675 0.36661 -0.21530 -0.00180 0.05849 75 3PZ 0.29571 -0.17387 0.30047 -0.39305 0.02467 76 8 H 1S -0.00887 0.05257 0.00650 -0.02746 0.04567 77 2S -0.37465 -0.19010 0.34569 0.03366 -0.24803 78 3PX 0.00992 -0.13701 -0.01623 0.03084 0.23737 79 3PY -0.05203 -0.07786 0.01393 -0.03678 0.12212 80 3PZ 0.08870 -0.19570 0.00836 0.25409 -0.05276 81 9 H 1S -0.10178 0.06407 0.15069 -0.04651 -0.00516 82 2S 0.29707 -0.07984 -0.28182 0.03786 -0.20981 83 3PX 0.16089 0.45628 -0.05894 -0.13771 0.47392 84 3PY -0.04713 -0.07465 0.29753 0.10779 -0.04305 85 3PZ 0.44783 0.20141 0.28788 0.42990 -0.05130 86 10 H 1S 0.10178 0.06407 -0.15070 -0.04650 0.00516 87 2S -0.29707 -0.07985 0.28182 0.03785 0.20981 88 3PX 0.16089 -0.45628 -0.05893 0.13771 0.47391 89 3PY 0.04713 -0.07465 -0.29753 0.10780 0.04305 90 3PZ 0.44784 -0.20140 0.28787 -0.42990 -0.05131 71 72 73 74 75 V V V V V Eigenvalues -- 2.51647 2.52574 2.62158 2.65176 2.68305 1 1 C 1S -0.04633 -0.01402 0.00638 -0.01859 -0.00510 2 2S -0.13426 -0.03389 0.04534 -0.01685 0.01004 3 2PX 0.27974 0.03579 0.05433 0.10982 0.01503 4 2PY -0.28009 -0.02142 0.03828 -0.03226 0.01030 5 2PZ 0.02258 0.08031 -0.01389 0.03619 -0.01245 6 3S 2.27357 0.70664 -0.18070 0.68624 0.05627 7 3PX 0.76750 -0.07348 0.42574 0.29695 -0.03511 8 3PY -0.98162 -0.39684 -0.23710 -0.14299 -0.01243 9 3PZ 0.29904 0.08035 -0.05792 -0.03408 0.08146 10 4XX 0.10588 0.06514 -0.07403 0.20555 0.04843 11 4YY 0.34420 -0.07981 -0.11505 -0.19873 0.15752 12 4ZZ -0.40460 0.02715 0.23168 -0.06682 -0.20513 13 4XY -0.38759 -0.07103 -0.09800 -0.12474 0.02507 14 4XZ -0.08514 0.15434 -0.01049 0.32364 0.39581 15 4YZ -0.09857 -0.28442 -0.28166 -0.42492 0.17695 16 2 C 1S 0.05124 0.00674 0.00400 0.01136 -0.00204 17 2S 0.07566 0.04016 0.01694 -0.03093 -0.02160 18 2PX 0.30065 0.05233 -0.00395 0.02807 0.03463 19 2PY -0.35394 -0.07348 -0.02071 -0.16613 -0.02246 20 2PZ 0.06573 0.01219 -0.01437 -0.00414 -0.00123 21 3S -2.21830 -0.52356 -0.32148 -0.47243 0.02738 22 3PX 0.81958 0.30398 0.06011 0.03023 0.08714 23 3PY -0.97689 -0.09297 -0.16118 -0.36575 -0.02459 24 3PZ 0.07249 0.05517 0.07442 0.12542 -0.04224 25 4XX -0.18843 -0.03161 0.11287 0.12909 -0.11889 26 4YY -0.13747 -0.28586 0.01936 -0.31901 -0.15042 27 4ZZ 0.37118 0.29669 -0.14512 0.21292 0.21954 28 4XY 0.35801 0.01931 0.17850 0.03889 -0.15457 29 4XZ -0.06610 0.09428 0.44389 0.29202 -0.26591 30 4YZ 0.28149 -0.44488 0.06422 -0.30988 -0.23812 31 3 H 1S 0.06025 0.01110 0.01074 0.01229 0.01926 32 2S -0.03709 0.07854 -0.04841 -0.18912 -0.00215 33 3PX -0.23819 -0.14024 0.02752 -0.08898 -0.11834 34 3PY 0.06384 -0.14373 0.07588 -0.17429 -0.04462 35 3PZ 0.15703 -0.53262 0.23332 -0.21317 -0.32783 36 4 H 1S 0.10214 0.00705 0.01884 0.02242 -0.00175 37 2S -0.18784 -0.08443 0.00791 0.08276 -0.06206 38 3PX 0.12110 0.01235 -0.08840 -0.09146 0.04930 39 3PY 0.17437 -0.00638 -0.13589 0.09511 0.14132 40 3PZ 0.04151 -0.07855 -0.44141 -0.23339 0.28924 41 5 C 1S -0.04634 0.01402 -0.00638 -0.01859 -0.00510 42 2S -0.13426 0.03388 -0.04534 -0.01686 0.01004 43 2PX -0.27975 0.03575 0.05432 -0.10982 -0.01503 44 2PY -0.28010 0.02138 -0.03828 -0.03225 0.01030 45 2PZ -0.02260 0.08031 -0.01389 -0.03619 0.01245 46 3S 2.27367 -0.70632 0.18073 0.68624 0.05629 47 3PX -0.76756 -0.07358 0.42573 -0.29691 0.03512 48 3PY -0.98172 0.39670 0.23709 -0.14297 -0.01244 49 3PZ -0.29905 0.08031 -0.05793 0.03408 -0.08146 50 4XX 0.10588 -0.06513 0.07404 0.20555 0.04844 51 4YY 0.34420 0.07987 0.11506 -0.19873 0.15752 52 4ZZ -0.40460 -0.02721 -0.23169 -0.06681 -0.20514 53 4XY 0.38760 -0.07098 -0.09800 0.12473 -0.02507 54 4XZ -0.08512 -0.15436 0.01049 0.32364 0.39580 55 4YZ 0.09862 -0.28440 -0.28166 0.42492 -0.17695 56 6 C 1S 0.05124 -0.00673 -0.00400 0.01136 -0.00204 57 2S 0.07567 -0.04015 -0.01694 -0.03093 -0.02160 58 2PX -0.30066 0.05229 -0.00395 -0.02806 -0.03463 59 2PY -0.35395 0.07343 0.02071 -0.16612 -0.02246 60 2PZ -0.06573 0.01219 -0.01437 0.00414 0.00123 61 3S -2.21844 0.52325 0.32145 -0.47240 0.02738 62 3PX -0.81963 0.30387 0.06011 -0.03023 -0.08714 63 3PY -0.97694 0.09284 0.16117 -0.36573 -0.02459 64 3PZ -0.07251 0.05516 0.07442 -0.12542 0.04224 65 4XX -0.18843 0.03159 -0.11287 0.12910 -0.11889 66 4YY -0.13751 0.28584 -0.01936 -0.31900 -0.15042 67 4ZZ 0.37123 -0.29663 0.14512 0.21291 0.21954 68 4XY -0.35803 0.01925 0.17849 -0.03888 0.15457 69 4XZ -0.06609 -0.09429 -0.44389 0.29203 -0.26591 70 4YZ -0.28143 -0.44492 0.06421 0.30989 0.23812 71 7 H 1S 0.10214 -0.00703 -0.01884 0.02242 -0.00175 72 2S -0.18786 0.08440 -0.00790 0.08276 -0.06206 73 3PX -0.12110 0.01234 -0.08840 0.09146 -0.04930 74 3PY 0.17437 0.00640 0.13589 0.09510 0.14132 75 3PZ -0.04149 -0.07855 -0.44141 0.23339 -0.28924 76 8 H 1S 0.06025 -0.01109 -0.01074 0.01229 0.01926 77 2S -0.03708 -0.07854 0.04841 -0.18912 -0.00215 78 3PX 0.23821 -0.14021 0.02752 0.08898 0.11834 79 3PY 0.06382 0.14374 -0.07588 -0.17429 -0.04463 80 3PZ -0.15695 -0.53264 0.23332 0.21317 0.32784 81 9 H 1S -0.09656 0.01694 0.02952 -0.03012 0.00476 82 2S 0.14916 0.07932 -0.02969 -0.07387 -0.00927 83 3PX -0.21809 0.05549 0.04076 -0.05980 0.09055 84 3PY 0.07421 0.04114 0.17943 0.12952 -0.10489 85 3PZ -0.04011 0.15209 0.30966 0.21986 -0.36067 86 10 H 1S -0.09655 -0.01695 -0.02952 -0.03012 0.00476 87 2S 0.14918 -0.07930 0.02969 -0.07387 -0.00927 88 3PX 0.21809 0.05552 0.04077 0.05980 -0.09055 89 3PY 0.07422 -0.04113 -0.17942 0.12952 -0.10489 90 3PZ 0.04009 0.15209 0.30966 -0.21986 0.36067 76 77 78 79 80 V V V V V Eigenvalues -- 2.71524 2.79323 2.88099 2.93371 3.11832 1 1 C 1S 0.00192 0.06219 -0.08010 -0.00735 0.05623 2 2S -0.02291 0.26122 0.26858 0.31767 -0.16234 3 2PX 0.13342 0.06469 -0.03130 0.17799 -0.27865 4 2PY 0.10757 -0.11946 0.06057 -0.25054 0.11590 5 2PZ -0.05631 0.02402 -0.00556 0.03676 -0.00409 6 3S 0.35550 -2.47420 1.49654 -0.37151 -1.22918 7 3PX 0.34323 0.82196 0.17467 -0.16353 0.92989 8 3PY 0.11152 0.63808 -0.37302 0.08023 -0.15677 9 3PZ -0.03283 -0.22789 0.02556 -0.02417 -0.11421 10 4XX 0.30698 -0.04709 0.55884 -0.03109 0.26458 11 4YY -0.18359 -0.06354 -0.19737 0.19360 -0.36331 12 4ZZ -0.05153 0.30574 -0.49565 -0.10306 0.33375 13 4XY 0.12023 0.29229 -0.14563 -0.24835 0.54053 14 4XZ -0.12727 0.05467 -0.15233 0.15031 -0.03361 15 4YZ 0.20430 0.05924 -0.04323 -0.12607 0.08452 16 2 C 1S 0.01057 0.01820 0.02758 0.04426 -0.04851 17 2S 0.03113 -0.11399 -0.04819 -0.39236 0.52420 18 2PX -0.23036 -0.12765 -0.11197 0.13450 -0.20890 19 2PY -0.11744 0.18992 -0.35577 -0.04929 0.05037 20 2PZ 0.08884 -0.03391 0.11517 -0.02500 0.00167 21 3S -0.33565 0.47899 -0.91867 -0.15078 0.21410 22 3PX -0.38782 -0.64900 0.02017 -0.13305 -0.14047 23 3PY -0.25328 0.29091 -0.49075 0.34520 -0.43608 24 3PZ 0.11157 -0.03232 0.18366 -0.06863 0.15899 25 4XX 0.19540 0.08274 0.12141 0.02664 0.04687 26 4YY -0.13750 -0.07047 -0.13969 -0.23182 0.18241 27 4ZZ 0.03783 0.13686 0.17260 0.31956 -0.29509 28 4XY 0.02975 0.27679 0.24704 0.53424 -0.27981 29 4XZ -0.16687 -0.06075 -0.08721 -0.08391 0.03669 30 4YZ 0.10150 -0.05037 0.08697 0.04887 -0.19354 31 3 H 1S -0.05384 -0.05361 -0.06923 0.06422 -0.19815 32 2S -0.23932 0.12683 -0.32405 0.30418 -0.47414 33 3PX 0.21809 0.41288 0.08164 0.46472 -0.27565 34 3PY -0.35651 -0.01613 -0.41853 0.11762 -0.35642 35 3PZ 0.07014 -0.09966 0.11285 -0.12731 0.13929 36 4 H 1S 0.02784 0.03534 0.05189 0.00013 -0.02326 37 2S 0.41263 0.27398 0.28265 0.17442 -0.05681 38 3PX -0.24853 -0.07299 -0.21959 -0.09600 0.15933 39 3PY 0.04745 -0.44503 0.04566 -0.42427 0.18948 40 3PZ 0.12975 0.15472 0.02165 0.13141 -0.09017 41 5 C 1S 0.00192 -0.06219 0.08010 -0.00735 -0.05623 42 2S -0.02291 -0.26122 -0.26858 0.31767 0.16234 43 2PX -0.13342 0.06468 -0.03130 -0.17799 -0.27865 44 2PY 0.10757 0.11946 -0.06057 -0.25054 -0.11590 45 2PZ 0.05631 0.02402 -0.00556 -0.03676 -0.00409 46 3S 0.35549 2.47421 -1.49654 -0.37151 1.22918 47 3PX -0.34325 0.82195 0.17467 0.16353 0.92989 48 3PY 0.11151 -0.63808 0.37302 0.08023 0.15677 49 3PZ 0.03283 -0.22789 0.02556 0.02417 -0.11421 50 4XX 0.30698 0.04709 -0.55884 -0.03109 -0.26457 51 4YY -0.18359 0.06354 0.19737 0.19360 0.36331 52 4ZZ -0.05153 -0.30574 0.49565 -0.10306 -0.33375 53 4XY -0.12023 0.29229 -0.14563 0.24835 0.54054 54 4XZ -0.12728 -0.05467 0.15234 0.15032 0.03362 55 4YZ -0.20430 0.05924 -0.04323 0.12607 0.08453 56 6 C 1S 0.01057 -0.01820 -0.02758 0.04426 0.04851 57 2S 0.03113 0.11399 0.04819 -0.39236 -0.52420 58 2PX 0.23036 -0.12765 -0.11197 -0.13450 -0.20890 59 2PY -0.11744 -0.18992 0.35577 -0.04929 -0.05037 60 2PZ -0.08884 -0.03391 0.11517 0.02500 0.00167 61 3S -0.33566 -0.47899 0.91867 -0.15078 -0.21411 62 3PX 0.38781 -0.64900 0.02017 0.13305 -0.14047 63 3PY -0.25329 -0.29091 0.49075 0.34520 0.43608 64 3PZ -0.11157 -0.03232 0.18366 0.06863 0.15899 65 4XX 0.19540 -0.08274 -0.12141 0.02664 -0.04687 66 4YY -0.13750 0.07047 0.13969 -0.23182 -0.18241 67 4ZZ 0.03783 -0.13686 -0.17260 0.31956 0.29509 68 4XY -0.02975 0.27679 0.24705 -0.53424 -0.27981 69 4XZ -0.16686 0.06075 0.08721 -0.08390 -0.03668 70 4YZ -0.10150 -0.05037 0.08697 -0.04887 -0.19354 71 7 H 1S 0.02784 -0.03534 -0.05189 0.00013 0.02326 72 2S 0.41263 -0.27397 -0.28265 0.17442 0.05681 73 3PX 0.24853 -0.07299 -0.21959 0.09600 0.15933 74 3PY 0.04744 0.44503 -0.04565 -0.42427 -0.18948 75 3PZ -0.12975 0.15471 0.02165 -0.13141 -0.09017 76 8 H 1S -0.05384 0.05361 0.06922 0.06422 0.19815 77 2S -0.23932 -0.12683 0.32405 0.30418 0.47414 78 3PX -0.21809 0.41288 0.08164 -0.46472 -0.27565 79 3PY -0.35651 0.01613 0.41853 0.11762 0.35642 80 3PZ -0.07014 -0.09967 0.11285 0.12731 0.13929 81 9 H 1S -0.05668 0.02820 -0.08873 0.01870 0.07473 82 2S -0.23349 -0.11348 -0.22567 0.00771 0.10399 83 3PX -0.29830 -0.30875 -0.01432 0.15014 -0.42578 84 3PY 0.32946 0.06650 0.37891 -0.02145 0.03432 85 3PZ -0.16762 0.00783 -0.10114 0.00942 0.06701 86 10 H 1S -0.05668 -0.02820 0.08873 0.01870 -0.07473 87 2S -0.23349 0.11348 0.22567 0.00771 -0.10398 88 3PX 0.29830 -0.30875 -0.01432 -0.15014 -0.42578 89 3PY 0.32947 -0.06650 -0.37891 -0.02145 -0.03432 90 3PZ 0.16761 0.00783 -0.10114 -0.00942 0.06701 81 82 83 84 85 V V V V V Eigenvalues -- 3.24003 3.27742 3.38917 3.47523 3.56121 1 1 C 1S -0.02770 0.00024 0.05741 -0.06099 0.03700 2 2S 0.39210 0.24875 -0.11577 0.14784 -0.30780 3 2PX 0.11551 0.26900 -0.05939 -0.08137 0.07322 4 2PY 0.30779 0.20130 -0.38337 0.36376 -0.10849 5 2PZ -0.09249 -0.08958 0.10101 -0.09253 0.00913 6 3S -0.09304 -0.43021 -0.85721 0.93377 -0.20607 7 3PX 0.00290 0.14225 -0.24872 0.31009 -0.15247 8 3PY 0.42626 0.55870 -0.01021 -0.24194 -0.17561 9 3PZ -0.16007 -0.10522 0.02345 0.00160 0.06989 10 4XX -0.17324 -0.25929 0.12458 0.04044 0.35251 11 4YY 0.27997 0.36545 -0.07454 -0.18902 -0.22858 12 4ZZ -0.11827 -0.02942 0.24653 -0.25991 0.13224 13 4XY 0.26777 0.19227 -0.30863 0.52430 -0.13542 14 4XZ -0.06194 -0.02169 0.16223 -0.13391 0.03567 15 4YZ -0.20396 -0.11235 0.16313 -0.10951 0.18314 16 2 C 1S -0.04352 -0.04493 -0.08120 0.07587 -0.01144 17 2S 0.23102 0.30968 0.36379 -0.22717 0.05588 18 2PX 0.29264 0.40511 0.10119 -0.03269 0.44534 19 2PY -0.05871 0.00095 -0.38958 0.48505 0.27767 20 2PZ -0.03088 -0.06164 0.10120 -0.14244 -0.15266 21 3S 0.77354 0.80825 0.99487 -1.17835 0.07248 22 3PX -0.08156 0.14211 -0.08393 0.22744 0.34333 23 3PY 0.09726 0.12403 0.05467 -0.09085 0.24212 24 3PZ -0.00705 -0.06663 -0.00045 -0.01028 -0.12259 25 4XX 0.28949 0.38160 -0.02729 0.26019 0.72359 26 4YY -0.06338 -0.22211 -0.00467 -0.09608 -0.69547 27 4ZZ -0.22894 -0.23141 -0.35809 0.29984 -0.11946 28 4XY 0.19372 0.20404 0.45588 -0.56211 -0.20891 29 4XZ -0.14512 -0.20138 -0.21722 0.18492 -0.08782 30 4YZ -0.11099 -0.04528 -0.24144 0.23341 0.25185 31 3 H 1S -0.15442 -0.03066 -0.41208 0.46373 0.45432 32 2S -0.08811 -0.05339 -0.28644 0.34130 0.25952 33 3PX -0.02823 0.03221 -0.08692 0.10475 0.28913 34 3PY -0.22028 -0.10603 -0.62641 0.63915 0.47269 35 3PZ 0.06758 0.02888 0.19109 -0.22586 -0.18939 36 4 H 1S -0.33840 -0.45822 -0.19731 0.05049 -0.50111 37 2S -0.22069 -0.39994 -0.17480 0.07233 -0.31010 38 3PX 0.60210 0.77209 0.31622 -0.08460 0.62429 39 3PY -0.05893 -0.05475 -0.11404 0.17222 0.12452 40 3PZ -0.08309 -0.09186 -0.01073 -0.03249 -0.13007 41 5 C 1S -0.02770 -0.00024 0.05741 0.06099 0.03700 42 2S 0.39210 -0.24875 -0.11577 -0.14784 -0.30780 43 2PX -0.11552 0.26900 0.05939 -0.08137 -0.07323 44 2PY 0.30779 -0.20130 -0.38337 -0.36376 -0.10849 45 2PZ 0.09250 -0.08958 -0.10101 -0.09253 -0.00913 46 3S -0.09304 0.43021 -0.85721 -0.93377 -0.20607 47 3PX -0.00290 0.14225 0.24872 0.31009 0.15247 48 3PY 0.42626 -0.55870 -0.01021 0.24194 -0.17561 49 3PZ 0.16008 -0.10522 -0.02345 0.00160 -0.06990 50 4XX -0.17324 0.25929 0.12459 -0.04044 0.35251 51 4YY 0.27997 -0.36545 -0.07454 0.18902 -0.22858 52 4ZZ -0.11827 0.02942 0.24653 0.25991 0.13224 53 4XY -0.26777 0.19227 0.30863 0.52430 0.13542 54 4XZ -0.06194 0.02169 0.16223 0.13392 0.03567 55 4YZ 0.20396 -0.11236 -0.16314 -0.10951 -0.18315 56 6 C 1S -0.04352 0.04493 -0.08120 -0.07587 -0.01144 57 2S 0.23102 -0.30968 0.36379 0.22717 0.05588 58 2PX -0.29264 0.40511 -0.10119 -0.03269 -0.44534 59 2PY -0.05871 -0.00095 -0.38958 -0.48505 0.27767 60 2PZ 0.03088 -0.06164 -0.10120 -0.14244 0.15266 61 3S 0.77354 -0.80824 0.99488 1.17835 0.07248 62 3PX 0.08156 0.14211 0.08393 0.22744 -0.34333 63 3PY 0.09726 -0.12403 0.05467 0.09085 0.24212 64 3PZ 0.00705 -0.06663 0.00045 -0.01028 0.12260 65 4XX 0.28949 -0.38160 -0.02729 -0.26019 0.72358 66 4YY -0.06338 0.22211 -0.00467 0.09608 -0.69547 67 4ZZ -0.22894 0.23140 -0.35809 -0.29984 -0.11946 68 4XY -0.19372 0.20404 -0.45588 -0.56211 0.20891 69 4XZ -0.14512 0.20138 -0.21722 -0.18492 -0.08782 70 4YZ 0.11099 -0.04528 0.24144 0.23341 -0.25185 71 7 H 1S -0.33840 0.45822 -0.19731 -0.05049 -0.50111 72 2S -0.22069 0.39994 -0.17481 -0.07233 -0.31010 73 3PX -0.60210 0.77209 -0.31622 -0.08460 -0.62429 74 3PY -0.05893 0.05475 -0.11404 -0.17222 0.12452 75 3PZ 0.08310 -0.09186 0.01073 -0.03249 0.13008 76 8 H 1S -0.15442 0.03066 -0.41208 -0.46373 0.45432 77 2S -0.08811 0.05339 -0.28644 -0.34130 0.25952 78 3PX 0.02822 0.03221 0.08692 0.10475 -0.28913 79 3PY -0.22028 0.10603 -0.62641 -0.63915 0.47269 80 3PZ -0.06757 0.02888 -0.19109 -0.22586 0.18939 81 9 H 1S -0.40826 -0.34363 0.36140 -0.28050 0.23010 82 2S -0.39628 -0.35854 0.31822 -0.21670 0.17884 83 3PX 0.34705 0.24041 -0.16260 -0.04501 -0.23955 84 3PY 0.61332 0.47500 -0.50842 0.46241 -0.20165 85 3PZ -0.17138 -0.18057 0.12981 -0.11213 0.05795 86 10 H 1S -0.40827 0.34363 0.36140 0.28050 0.23010 87 2S -0.39629 0.35854 0.31822 0.21670 0.17884 88 3PX -0.34705 0.24041 0.16260 -0.04501 0.23955 89 3PY 0.61332 -0.47500 -0.50842 -0.46241 -0.20165 90 3PZ 0.17139 -0.18058 -0.12981 -0.11214 -0.05795 86 87 88 89 90 V V V V V Eigenvalues -- 3.78220 4.13721 4.23444 4.38320 4.62833 1 1 C 1S 0.01057 -0.28695 0.19145 0.17496 -0.26817 2 2S 0.00246 1.81041 -1.18491 -0.96533 1.68612 3 2PX -0.16475 -0.04946 -0.13972 0.20287 -0.03766 4 2PY -0.25887 -0.10130 0.09726 -0.11189 0.06290 5 2PZ 0.09642 0.03006 -0.01043 0.00337 -0.01708 6 3S -0.15801 0.77281 -0.80417 -0.90567 1.61115 7 3PX -0.25174 -0.00034 0.31569 -0.07790 -0.12842 8 3PY -0.25317 -0.16702 0.12490 0.26697 -0.28431 9 3PZ 0.08927 0.09478 -0.03684 -0.08355 0.07139 10 4XX 0.55121 -0.98242 0.82876 0.67908 -1.46711 11 4YY -0.56258 -1.23961 0.68571 0.94755 -1.35436 12 4ZZ 0.04093 -1.10576 0.74309 0.64116 -0.95800 13 4XY -0.50649 -0.08132 0.03351 -0.06995 0.07953 14 4XZ 0.00546 -0.01060 -0.03626 0.01224 0.07036 15 4YZ 0.22787 0.06888 0.00799 -0.12504 0.08979 16 2 C 1S -0.02869 -0.16143 0.27300 -0.28022 0.17333 17 2S 0.09412 1.19533 -1.75984 1.69598 -1.05989 18 2PX 0.35363 -0.10833 0.07658 0.03750 -0.08877 19 2PY 0.09601 0.14042 -0.09993 -0.05691 0.10812 20 2PZ -0.08872 -0.01556 0.01965 0.00153 -0.02338 21 3S 0.18474 0.05651 -0.64885 1.33435 -1.01183 22 3PX 0.27344 0.27814 0.02809 -0.23516 0.16162 23 3PY 0.19154 -0.04784 -0.05583 0.12384 -0.13368 24 3PZ -0.09408 -0.05835 -0.00560 0.01414 0.02893 25 4XX 0.62543 -0.65867 1.24637 -1.37433 0.91981 26 4YY -0.75070 -0.70603 1.09283 -1.31645 1.00308 27 4ZZ -0.16591 -0.62373 1.04230 -1.01800 0.60134 28 4XY -0.08428 -0.09737 0.06257 0.06452 -0.07691 29 4XZ -0.09038 0.03889 -0.05896 0.05626 -0.03671 30 4YZ 0.23336 0.05353 -0.03958 0.09576 -0.14262 31 3 H 1S 0.35816 0.18644 -0.16704 0.19343 -0.18468 32 2S 0.14344 -0.03491 0.10607 -0.20874 0.10175 33 3PX 0.27105 0.05245 -0.07619 0.08873 -0.08143 34 3PY 0.30052 0.11473 -0.15263 0.20363 -0.20164 35 3PZ -0.13131 -0.04015 0.05970 -0.07927 0.07214 36 4 H 1S -0.43513 0.08690 -0.23112 0.24630 -0.15892 37 2S -0.24766 -0.20810 0.11312 -0.10977 0.08577 38 3PX 0.48498 -0.06994 0.22119 -0.26373 0.19144 39 3PY 0.10541 -0.00479 0.03863 -0.03670 0.00758 40 3PZ -0.11457 0.01717 -0.04256 0.04830 -0.03619 41 5 C 1S -0.01057 -0.28695 -0.19145 0.17496 0.26817 42 2S -0.00246 1.81041 1.18491 -0.96533 -1.68612 43 2PX -0.16475 0.04946 -0.13972 -0.20287 -0.03766 44 2PY 0.25886 -0.10130 -0.09726 -0.11189 -0.06290 45 2PZ 0.09642 -0.03006 -0.01043 -0.00337 -0.01708 46 3S 0.15801 0.77281 0.80417 -0.90567 -1.61115 47 3PX -0.25174 0.00034 0.31569 0.07790 -0.12842 48 3PY 0.25317 -0.16702 -0.12490 0.26697 0.28431 49 3PZ 0.08927 -0.09478 -0.03684 0.08355 0.07139 50 4XX -0.55121 -0.98242 -0.82876 0.67908 1.46711 51 4YY 0.56257 -1.23961 -0.68571 0.94754 1.35436 52 4ZZ -0.04093 -1.10576 -0.74309 0.64116 0.95800 53 4XY -0.50649 0.08132 0.03351 0.06995 0.07953 54 4XZ -0.00546 -0.01060 0.03626 0.01224 -0.07036 55 4YZ 0.22788 -0.06889 0.00799 0.12505 0.08979 56 6 C 1S 0.02869 -0.16143 -0.27300 -0.28022 -0.17334 57 2S -0.09412 1.19533 1.75985 1.69598 1.05990 58 2PX 0.35363 0.10833 0.07658 -0.03750 -0.08877 59 2PY -0.09601 0.14042 0.09993 -0.05691 -0.10812 60 2PZ -0.08872 0.01556 0.01965 -0.00153 -0.02338 61 3S -0.18474 0.05651 0.64885 1.33434 1.01183 62 3PX 0.27344 -0.27814 0.02809 0.23516 0.16162 63 3PY -0.19154 -0.04784 0.05583 0.12384 0.13368 64 3PZ -0.09408 0.05835 -0.00560 -0.01414 0.02894 65 4XX -0.62543 -0.65867 -1.24637 -1.37433 -0.91981 66 4YY 0.75070 -0.70603 -1.09283 -1.31645 -1.00309 67 4ZZ 0.16591 -0.62372 -1.04230 -1.01800 -0.60134 68 4XY -0.08428 0.09737 0.06257 -0.06452 -0.07691 69 4XZ 0.09039 0.03889 0.05896 0.05626 0.03671 70 4YZ 0.23336 -0.05353 -0.03958 -0.09576 -0.14262 71 7 H 1S 0.43513 0.08690 0.23112 0.24630 0.15892 72 2S 0.24766 -0.20810 -0.11312 -0.10977 -0.08577 73 3PX 0.48498 0.06994 0.22119 0.26373 0.19144 74 3PY -0.10541 -0.00479 -0.03863 -0.03670 -0.00758 75 3PZ -0.11458 -0.01717 -0.04256 -0.04830 -0.03620 76 8 H 1S -0.35816 0.18644 0.16704 0.19343 0.18468 77 2S -0.14344 -0.03491 -0.10607 -0.20874 -0.10175 78 3PX 0.27105 -0.05245 -0.07619 -0.08872 -0.08143 79 3PY -0.30052 0.11473 0.15264 0.20363 0.20164 80 3PZ -0.13131 0.04015 0.05970 0.07927 0.07214 81 9 H 1S 0.46351 0.24212 -0.09877 -0.18942 0.22256 82 2S 0.25847 -0.10441 0.03985 0.01467 -0.06413 83 3PX -0.27167 -0.10679 0.04072 0.08665 -0.10371 84 3PY -0.43390 -0.17002 0.06078 0.18857 -0.24567 85 3PZ 0.16370 0.04552 -0.02435 -0.04618 0.08343 86 10 H 1S -0.46351 0.24212 0.09877 -0.18942 -0.22256 87 2S -0.25847 -0.10441 -0.03986 0.01467 0.06413 88 3PX -0.27167 0.10679 0.04072 -0.08665 -0.10371 89 3PY 0.43390 -0.17002 -0.06078 0.18857 0.24567 90 3PZ 0.16370 -0.04552 -0.02435 0.04618 0.08344 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05307 2 2S -0.06573 0.33276 3 2PX -0.00329 0.00198 0.40700 4 2PY 0.00331 -0.00920 -0.01008 0.41698 5 2PZ -0.00008 0.00140 -0.00491 -0.02114 0.33209 6 3S -0.15523 0.25000 -0.03380 0.02307 -0.00913 7 3PX 0.00527 -0.00821 0.12298 0.01600 0.01719 8 3PY -0.00826 0.02384 0.01466 0.11468 0.02605 9 3PZ 0.00097 -0.00452 0.01123 0.02264 0.20718 10 4XX -0.01644 -0.00425 -0.01444 -0.00149 0.00340 11 4YY -0.01587 -0.00530 0.01112 0.00526 -0.00824 12 4ZZ -0.01162 -0.01543 0.00022 0.00160 0.00351 13 4XY 0.00055 -0.00170 -0.00292 0.01564 -0.00268 14 4XZ 0.00060 -0.00142 0.00378 -0.00180 0.00529 15 4YZ 0.00132 -0.00307 -0.00407 -0.00619 -0.00736 16 2 C 1S 0.02039 -0.04018 -0.05011 0.07069 -0.01122 17 2S -0.03990 0.07057 0.09836 -0.14010 0.02272 18 2PX 0.05374 -0.10862 -0.08849 0.17519 0.01411 19 2PY -0.06693 0.13689 0.16598 -0.16244 0.10897 20 2PZ 0.01093 -0.02348 0.00850 0.10603 0.27884 21 3S -0.01109 0.03836 0.08155 -0.14232 0.01958 22 3PX 0.01054 -0.03028 -0.02381 0.06712 0.01961 23 3PY -0.01367 0.03368 0.06798 -0.04874 0.06516 24 3PZ 0.00242 -0.00589 0.01209 0.06442 0.19980 25 4XX 0.00033 -0.00154 -0.01386 -0.00097 0.00032 26 4YY -0.00242 0.00320 0.00730 0.01069 0.00154 27 4ZZ 0.00241 -0.00507 -0.00460 0.00631 -0.00426 28 4XY 0.00534 -0.01077 -0.00326 0.01047 -0.00336 29 4XZ -0.00121 0.00258 0.00148 -0.00433 -0.00780 30 4YZ 0.00081 -0.00113 -0.00161 0.00017 0.01061 31 3 H 1S 0.01112 -0.02802 -0.00918 0.03968 -0.00922 32 2S 0.01410 -0.03385 0.00567 0.08266 -0.02361 33 3PX 0.00082 -0.00164 -0.00174 0.00312 0.00068 34 3PY -0.00063 0.00135 0.00240 -0.00399 0.00312 35 3PZ 0.00000 -0.00003 0.00050 0.00265 0.00663 36 4 H 1S 0.01283 -0.02866 -0.03489 0.01875 0.00065 37 2S 0.01552 -0.03072 -0.07150 0.02722 0.00500 38 3PX 0.00034 -0.00079 -0.00290 0.00283 0.00085 39 3PY -0.00096 0.00201 0.00351 -0.00248 0.00230 40 3PZ 0.00021 -0.00046 0.00049 0.00233 0.00683 41 5 C 1S 0.01472 -0.02818 0.07229 0.00288 -0.01192 42 2S -0.02818 0.04982 -0.15131 -0.00402 0.02234 43 2PX -0.07229 0.15131 -0.30595 -0.00977 0.05387 44 2PY 0.00288 -0.00402 0.00977 0.00601 -0.00605 45 2PZ 0.01192 -0.02234 0.05387 0.00605 0.07797 46 3S -0.00620 0.02608 -0.14105 -0.03348 0.05485 47 3PX -0.01047 0.03205 -0.09750 0.01096 0.02225 48 3PY 0.00725 -0.01757 -0.01108 0.03126 -0.01911 49 3PZ 0.00375 -0.00727 0.01665 0.00987 0.03522 50 4XX -0.00744 0.01298 -0.00684 -0.00085 0.00352 51 4YY 0.00298 -0.00704 0.01203 0.00034 -0.00226 52 4ZZ 0.00181 -0.00398 0.00541 0.00028 -0.00331 53 4XY -0.00031 0.00011 0.00008 0.01214 0.00046 54 4XZ 0.00147 -0.00263 0.00392 0.00017 0.01103 55 4YZ 0.00058 -0.00116 0.00158 -0.00261 0.00017 56 6 C 1S -0.00395 0.00901 -0.01459 -0.00733 -0.00036 57 2S 0.00737 -0.01820 0.03349 0.01642 0.00213 58 2PX 0.01361 -0.03439 0.04444 0.01697 -0.00602 59 2PY 0.00476 -0.01475 0.02735 0.00450 -0.00849 60 2PZ 0.00028 0.00091 -0.00255 0.01203 -0.02263 61 3S 0.01271 -0.02870 0.03163 0.07270 0.00653 62 3PX 0.00834 -0.01833 0.00708 0.01394 -0.02028 63 3PY 0.00323 -0.00743 0.02087 0.01360 -0.01163 64 3PZ 0.00026 -0.00028 0.00090 0.01480 -0.03490 65 4XX -0.00238 0.00518 -0.01188 -0.00163 0.00044 66 4YY 0.00157 -0.00300 0.00568 -0.00025 -0.00084 67 4ZZ -0.00034 0.00053 -0.00003 0.00017 0.00051 68 4XY -0.00035 0.00061 -0.00391 -0.00040 -0.00058 69 4XZ 0.00028 -0.00070 0.00115 0.00059 0.00229 70 4YZ 0.00077 -0.00136 0.00262 0.00039 0.00136 71 7 H 1S -0.00915 0.02187 -0.03789 -0.00669 0.00065 72 2S -0.01141 0.02784 -0.06755 -0.02062 -0.01022 73 3PX 0.00024 -0.00036 0.00105 -0.00007 -0.00026 74 3PY 0.00020 -0.00050 0.00128 -0.00001 0.00015 75 3PZ 0.00007 -0.00007 0.00007 0.00025 -0.00093 76 8 H 1S 0.00685 -0.01442 0.02847 0.00665 0.00515 77 2S 0.00756 -0.01508 0.04401 -0.00294 -0.01850 78 3PX 0.00006 -0.00029 0.00063 -0.00023 -0.00101 79 3PY 0.00022 -0.00067 0.00142 0.00017 -0.00008 80 3PZ 0.00014 -0.00023 0.00033 0.00051 -0.00062 81 9 H 1S -0.06064 0.11659 0.10475 0.23399 -0.07230 82 2S -0.01635 0.03524 0.09910 0.21766 -0.07007 83 3PX 0.00228 -0.00411 0.00433 -0.00582 0.00209 84 3PY 0.00528 -0.00959 -0.00587 -0.00377 0.00358 85 3PZ -0.00159 0.00288 0.00209 0.00388 0.00667 86 10 H 1S 0.01241 -0.02812 0.04472 -0.01846 -0.00403 87 2S 0.01507 -0.03058 0.08420 -0.04039 -0.01527 88 3PX -0.00086 0.00176 -0.00481 0.00064 0.00169 89 3PY -0.00037 0.00075 -0.00059 -0.00018 -0.00066 90 3PZ 0.00003 -0.00009 0.00058 0.00017 0.00119 6 7 8 9 10 6 3S 0.21334 7 3PX -0.01919 0.04275 8 3PY 0.02251 0.00853 0.04141 9 3PZ -0.00626 0.01705 0.02562 0.13399 10 4XX -0.00211 -0.00313 -0.00185 0.00167 0.00140 11 4YY -0.00358 0.00252 0.00115 -0.00436 -0.00069 12 4ZZ -0.01065 0.00055 -0.00020 0.00250 0.00024 13 4XY 0.00111 -0.00001 0.00318 -0.00029 -0.00017 14 4XZ -0.00035 0.00126 -0.00021 0.00403 0.00000 15 4YZ -0.00278 -0.00167 -0.00272 -0.00546 0.00026 16 2 C 1S -0.00494 -0.00655 0.01006 -0.00173 0.00005 17 2S 0.02288 0.01938 -0.02821 0.00512 -0.00121 18 2PX -0.07399 0.00101 0.02971 0.02256 0.01447 19 2PY 0.08081 0.05892 -0.02197 0.05993 0.00094 20 2PZ -0.00765 0.01855 0.05440 0.19098 -0.00047 21 3S -0.00148 0.01185 -0.02681 0.00216 -0.00148 22 3PX -0.01722 0.00343 0.01258 0.01919 0.00530 23 3PY 0.01495 0.02581 -0.00246 0.03912 0.00014 24 3PZ 0.00376 0.01673 0.03494 0.13694 0.00092 25 4XX -0.00045 -0.00340 -0.00125 -0.00047 0.00097 26 4YY 0.00308 0.00203 0.00404 0.00219 -0.00079 27 4ZZ -0.00243 -0.00120 0.00090 -0.00226 0.00003 28 4XY -0.00747 -0.00068 0.00169 -0.00116 0.00005 29 4XZ 0.00195 -0.00033 -0.00163 -0.00526 -0.00021 30 4YZ -0.00085 0.00053 0.00077 0.00671 0.00033 31 3 H 1S -0.02139 -0.01436 0.01201 -0.00191 -0.00552 32 2S -0.02374 -0.00547 0.02244 -0.00772 -0.00625 33 3PX -0.00102 -0.00036 0.00067 0.00071 0.00016 34 3PY 0.00024 0.00021 -0.00052 0.00173 -0.00021 35 3PZ 0.00038 0.00083 0.00127 0.00456 0.00010 36 4 H 1S -0.03011 0.00131 -0.00424 0.00069 0.00977 37 2S -0.02464 -0.00891 -0.00260 0.00227 0.00965 38 3PX 0.00051 -0.00095 0.00090 0.00071 -0.00020 39 3PY 0.00118 0.00124 -0.00026 0.00139 -0.00002 40 3PZ -0.00029 0.00066 0.00120 0.00468 0.00009 41 5 C 1S -0.00620 0.01047 0.00725 -0.00375 -0.00744 42 2S 0.02608 -0.03205 -0.01757 0.00727 0.01298 43 2PX 0.14105 -0.09750 0.01108 0.01665 0.00684 44 2PY -0.03348 -0.01096 0.03126 -0.00987 -0.00085 45 2PZ -0.05485 0.02225 0.01911 0.03522 -0.00352 46 3S 0.00544 -0.02888 -0.01907 0.02507 0.01275 47 3PX 0.02888 -0.02659 0.00488 0.00929 0.00317 48 3PY -0.01907 -0.00488 0.01093 -0.00985 0.00126 49 3PZ -0.02507 0.00929 0.00985 0.01349 -0.00186 50 4XX 0.01275 -0.00317 0.00126 0.00186 -0.00008 51 4YY -0.00886 0.00406 0.00051 -0.00131 -0.00041 52 4ZZ -0.00228 0.00104 0.00031 -0.00166 -0.00046 53 4XY 0.00269 0.00093 0.00234 0.00176 0.00005 54 4XZ -0.00174 0.00195 0.00075 0.00764 0.00006 55 4YZ -0.00178 0.00059 -0.00071 0.00028 0.00017 56 6 C 1S 0.00662 -0.00767 0.00117 -0.00333 -0.00064 57 2S -0.01257 0.01491 -0.00067 0.00811 0.00132 58 2PX -0.06530 0.04422 -0.02050 0.00127 0.00334 59 2PY 0.02808 0.01102 -0.02836 0.00607 0.00367 60 2PZ -0.00502 -0.00178 -0.00046 -0.02676 -0.00256 61 3S -0.01561 0.01780 0.01433 0.01574 0.00062 62 3PX -0.02658 0.01175 -0.00704 -0.01152 0.00062 63 3PY 0.01048 0.00665 -0.00706 -0.00050 0.00057 64 3PZ -0.00994 -0.00002 0.00139 -0.03086 -0.00235 65 4XX 0.00702 -0.00473 -0.00018 -0.00044 0.00016 66 4YY -0.00542 0.00242 0.00003 -0.00035 0.00003 67 4ZZ -0.00003 -0.00012 0.00055 -0.00001 -0.00016 68 4XY 0.00165 -0.00056 -0.00188 -0.00022 0.00044 69 4XZ -0.00139 0.00095 -0.00004 0.00123 0.00000 70 4YZ -0.00312 0.00127 0.00053 0.00046 -0.00009 71 7 H 1S 0.04723 -0.02920 0.00856 -0.00188 -0.00102 72 2S 0.05186 -0.03823 0.00151 -0.01154 -0.00035 73 3PX 0.00047 -0.00011 0.00012 -0.00010 -0.00005 74 3PY 0.00019 0.00049 -0.00049 0.00034 0.00004 75 3PZ -0.00058 0.00016 -0.00012 -0.00091 -0.00006 76 8 H 1S -0.04507 0.01585 0.01253 0.00346 -0.00093 77 2S -0.04797 0.01711 0.00897 -0.01314 -0.00213 78 3PX -0.00035 0.00043 -0.00069 -0.00062 0.00000 79 3PY -0.00117 0.00087 -0.00012 0.00024 0.00005 80 3PZ -0.00098 0.00024 0.00022 -0.00066 -0.00008 81 9 H 1S 0.09989 0.03505 0.07207 -0.02303 -0.00760 82 2S 0.03593 0.03497 0.05933 -0.02209 -0.00706 83 3PX -0.00399 0.00133 -0.00164 0.00101 -0.00005 84 3PY -0.00725 -0.00156 -0.00172 0.00184 0.00033 85 3PZ 0.00217 0.00117 0.00203 0.00461 -0.00004 86 10 H 1S -0.06313 0.01318 0.00438 -0.00856 0.00182 87 2S -0.06526 0.02147 0.00179 -0.01583 -0.00173 88 3PX 0.00080 -0.00140 0.00065 0.00070 0.00021 89 3PY 0.00188 -0.00055 0.00017 -0.00027 -0.00023 90 3PZ -0.00028 0.00028 0.00025 0.00049 -0.00014 11 12 13 14 15 11 4YY 0.00123 12 4ZZ 0.00033 0.00090 13 4XY 0.00030 0.00014 0.00113 14 4XZ -0.00008 0.00006 -0.00018 0.00068 15 4YZ -0.00011 0.00004 -0.00025 -0.00023 0.00045 16 2 C 1S -0.00226 0.00226 0.00548 -0.00116 0.00072 17 2S 0.00307 -0.00474 -0.01079 0.00253 -0.00111 18 2PX -0.00728 0.00422 0.00241 -0.00092 0.00183 19 2PY -0.01066 -0.00513 -0.00929 0.00348 0.00019 20 2PZ -0.00171 0.00414 0.00320 0.00860 -0.01039 21 3S 0.00270 -0.00308 -0.01139 0.00271 -0.00013 22 3PX -0.00274 0.00117 0.00088 0.00086 -0.00025 23 3PY -0.00385 -0.00081 -0.00323 0.00180 -0.00059 24 3PZ -0.00294 0.00232 0.00141 0.00685 -0.00704 25 4XX -0.00082 0.00005 -0.00008 -0.00021 0.00036 26 4YY 0.00063 -0.00002 0.00058 0.00009 -0.00048 27 4ZZ 0.00000 0.00027 0.00050 -0.00016 0.00013 28 4XY 0.00047 0.00045 0.00044 -0.00003 -0.00004 29 4XZ 0.00013 -0.00019 -0.00008 -0.00010 0.00021 30 4YZ -0.00051 0.00017 -0.00005 0.00018 -0.00015 31 3 H 1S 0.00976 0.00084 0.00189 0.00087 -0.00346 32 2S 0.00966 0.00151 0.00479 -0.00057 -0.00324 33 3PX 0.00003 0.00005 0.00001 0.00005 -0.00006 34 3PY 0.00025 -0.00007 -0.00023 0.00015 -0.00017 35 3PZ -0.00025 0.00009 0.00008 0.00019 -0.00018 36 4 H 1S -0.00496 0.00002 -0.00395 -0.00058 0.00227 37 2S -0.00623 0.00067 -0.00162 -0.00161 0.00258 38 3PX 0.00002 0.00012 0.00036 -0.00001 -0.00007 39 3PY -0.00016 -0.00006 -0.00013 0.00010 -0.00003 40 3PZ -0.00011 0.00008 0.00000 0.00023 -0.00023 41 5 C 1S 0.00298 0.00181 0.00031 0.00147 -0.00058 42 2S -0.00704 -0.00398 -0.00011 -0.00263 0.00116 43 2PX -0.01203 -0.00541 0.00008 -0.00392 0.00158 44 2PY 0.00034 0.00028 -0.01214 0.00017 0.00261 45 2PZ 0.00226 0.00331 0.00046 -0.01103 0.00017 46 3S -0.00886 -0.00228 -0.00269 -0.00174 0.00178 47 3PX -0.00406 -0.00104 0.00093 -0.00195 0.00059 48 3PY 0.00051 0.00031 -0.00234 0.00075 0.00071 49 3PZ 0.00131 0.00166 0.00176 -0.00764 0.00028 50 4XX -0.00041 -0.00046 -0.00005 0.00006 -0.00017 51 4YY 0.00056 0.00031 -0.00011 -0.00017 0.00008 52 4ZZ 0.00031 0.00021 -0.00002 0.00020 0.00003 53 4XY 0.00011 0.00002 0.00086 0.00006 -0.00033 54 4XZ -0.00017 0.00020 -0.00006 0.00058 -0.00035 55 4YZ -0.00008 -0.00003 -0.00033 0.00035 0.00003 56 6 C 1S -0.00044 -0.00024 -0.00183 -0.00044 0.00058 57 2S 0.00088 0.00032 0.00379 0.00093 -0.00115 58 2PX 0.00144 -0.00003 0.00651 -0.00080 -0.00069 59 2PY 0.00027 -0.00059 0.00397 0.00450 -0.00267 60 2PZ 0.00291 0.00118 0.00495 -0.01264 0.00158 61 3S 0.00177 0.00114 0.00601 0.00094 -0.00218 62 3PX 0.00144 0.00023 0.00313 -0.00143 0.00016 63 3PY 0.00091 -0.00024 0.00156 0.00273 -0.00132 64 3PZ 0.00284 0.00069 0.00366 -0.00950 0.00161 65 4XX -0.00039 -0.00016 -0.00002 -0.00016 0.00007 66 4YY 0.00016 0.00005 -0.00032 0.00016 0.00006 67 4ZZ 0.00001 0.00003 -0.00013 -0.00014 0.00004 68 4XY -0.00019 -0.00011 0.00028 0.00002 -0.00003 69 4XZ 0.00005 0.00007 0.00018 -0.00026 -0.00005 70 4YZ 0.00012 0.00010 0.00005 -0.00038 0.00004 71 7 H 1S -0.00104 -0.00013 -0.00145 -0.00042 0.00017 72 2S -0.00174 -0.00057 -0.00177 -0.00090 0.00091 73 3PX 0.00005 0.00003 0.00005 -0.00003 -0.00002 74 3PY 0.00002 0.00000 0.00005 0.00012 -0.00006 75 3PZ 0.00008 0.00002 0.00012 -0.00032 0.00006 76 8 H 1S 0.00088 0.00050 -0.00083 0.00010 0.00060 77 2S 0.00223 0.00035 -0.00207 -0.00067 0.00124 78 3PX 0.00008 -0.00001 0.00011 -0.00005 -0.00001 79 3PY 0.00002 -0.00001 0.00010 0.00013 -0.00003 80 3PZ 0.00010 0.00003 0.00013 -0.00030 0.00005 81 9 H 1S 0.00693 -0.00495 0.00908 -0.00181 -0.00490 82 2S 0.00850 -0.00147 0.00975 -0.00167 -0.00426 83 3PX 0.00003 0.00019 -0.00022 0.00009 0.00005 84 3PY -0.00014 0.00044 -0.00008 0.00006 0.00012 85 3PZ -0.00010 -0.00004 0.00008 0.00012 -0.00027 86 10 H 1S 0.00125 0.00050 -0.00759 -0.00196 0.00216 87 2S 0.00289 0.00089 -0.00768 -0.00140 0.00218 88 3PX -0.00020 -0.00007 -0.00014 -0.00012 0.00005 89 3PY 0.00001 0.00001 0.00011 0.00013 -0.00003 90 3PZ 0.00005 0.00007 0.00015 -0.00025 -0.00001 16 17 18 19 20 16 2 C 1S 2.05376 17 2S -0.06532 0.32588 18 2PX 0.00253 -0.00300 0.40905 19 2PY -0.00292 0.00490 -0.01084 0.40488 20 2PZ -0.00008 0.00113 -0.00993 -0.02439 0.33769 21 3S -0.16160 0.26604 -0.02172 0.00204 -0.00031 22 3PX -0.00279 0.00954 0.14553 0.00206 0.01893 23 3PY 0.00293 -0.01003 -0.00501 0.14794 0.01904 24 3PZ -0.00056 0.00268 0.01690 0.02342 0.23039 25 4XX -0.01618 -0.00484 0.01461 0.00300 -0.00530 26 4YY -0.01579 -0.00576 -0.01072 -0.00513 0.00855 27 4ZZ -0.01175 -0.01567 -0.00026 -0.00284 -0.00237 28 4XY 0.00062 -0.00161 0.00644 -0.01561 0.00275 29 4XZ 0.00061 -0.00152 -0.00597 0.00174 -0.00789 30 4YZ 0.00144 -0.00350 0.00457 0.00716 0.00757 31 3 H 1S -0.06176 0.12014 -0.09156 -0.23058 0.08372 32 2S -0.01754 0.04215 -0.08688 -0.20437 0.06644 33 3PX -0.00215 0.00367 0.00527 -0.00430 0.00207 34 3PY -0.00530 0.00978 -0.00492 -0.00394 0.00446 35 3PZ 0.00198 -0.00357 0.00202 0.00448 0.00630 36 4 H 1S -0.06215 0.12177 0.25736 0.02090 -0.04593 37 2S -0.01841 0.04497 0.22877 0.02469 -0.04575 38 3PX 0.00590 -0.01078 -0.00721 -0.00153 0.00283 39 3PY 0.00049 -0.00060 -0.00092 0.00709 0.00041 40 3PZ -0.00108 0.00193 0.00256 0.00048 0.00761 41 5 C 1S -0.00395 0.00737 -0.01361 0.00476 -0.00028 42 2S 0.00901 -0.01820 0.03439 -0.01475 -0.00091 43 2PX 0.01459 -0.03349 0.04444 -0.02735 -0.00255 44 2PY -0.00733 0.01642 -0.01697 0.00450 -0.01203 45 2PZ 0.00036 -0.00213 -0.00602 0.00849 -0.02263 46 3S 0.00662 -0.01257 0.06530 0.02808 0.00502 47 3PX 0.00767 -0.01491 0.04422 -0.01102 -0.00178 48 3PY 0.00117 -0.00067 0.02050 -0.02836 0.00046 49 3PZ 0.00333 -0.00811 0.00127 -0.00607 -0.02676 50 4XX -0.00064 0.00132 -0.00334 0.00367 0.00256 51 4YY -0.00044 0.00088 -0.00144 0.00027 -0.00291 52 4ZZ -0.00024 0.00032 0.00003 -0.00059 -0.00118 53 4XY 0.00183 -0.00379 0.00651 -0.00397 0.00495 54 4XZ -0.00044 0.00093 0.00080 0.00450 0.01264 55 4YZ -0.00058 0.00115 -0.00069 0.00267 0.00158 56 6 C 1S -0.00193 0.00385 -0.00644 -0.00198 -0.00689 57 2S 0.00385 -0.00783 0.01398 0.00696 0.01546 58 2PX 0.00644 -0.01398 0.02053 0.00129 -0.00011 59 2PY -0.00198 0.00696 -0.00129 -0.00142 0.04355 60 2PZ 0.00689 -0.01546 -0.00010 -0.04355 -0.10096 61 3S 0.00980 -0.01887 0.04582 -0.02257 0.03760 62 3PX 0.00456 -0.00870 0.00633 -0.02401 -0.01587 63 3PY -0.00158 0.00524 -0.00265 -0.00839 0.02324 64 3PZ 0.00535 -0.01216 -0.00022 -0.04037 -0.08779 65 4XX 0.00016 -0.00054 0.00064 -0.00249 -0.00135 66 4YY -0.00040 0.00089 -0.00100 0.00159 0.00025 67 4ZZ -0.00012 0.00011 -0.00017 0.00007 -0.00090 68 4XY 0.00047 -0.00079 0.00160 -0.00070 0.00007 69 4XZ 0.00013 -0.00027 0.00020 -0.00020 0.00023 70 4YZ 0.00014 -0.00035 0.00008 0.00027 -0.00180 71 7 H 1S -0.00082 0.00198 -0.00441 -0.00810 -0.00544 72 2S -0.00045 0.00157 -0.00777 -0.01814 -0.02035 73 3PX 0.00003 0.00002 -0.00029 0.00002 -0.00036 74 3PY -0.00011 0.00025 -0.00024 0.00036 0.00125 75 3PZ 0.00019 -0.00046 0.00009 -0.00099 -0.00290 76 8 H 1S 0.00092 -0.00337 0.00351 0.01215 -0.00001 77 2S -0.00264 0.00468 -0.01721 0.00495 -0.02324 78 3PX -0.00019 0.00031 -0.00076 -0.00097 -0.00070 79 3PY 0.00009 -0.00016 0.00041 0.00082 0.00086 80 3PZ 0.00020 -0.00047 0.00002 -0.00111 -0.00245 81 9 H 1S 0.01331 -0.03008 0.00833 -0.03771 0.01108 82 2S 0.01773 -0.03673 0.01240 -0.08544 0.01973 83 3PX -0.00088 0.00168 -0.00154 0.00328 0.00016 84 3PY 0.00066 -0.00153 0.00254 -0.00444 0.00261 85 3PZ -0.00003 0.00013 0.00083 0.00287 0.00690 86 10 H 1S -0.00754 0.01682 -0.02297 0.01394 -0.02579 87 2S -0.01160 0.02485 -0.05026 0.02810 -0.03705 88 3PX 0.00037 -0.00072 0.00092 -0.00063 0.00037 89 3PY 0.00000 -0.00012 0.00002 -0.00010 0.00023 90 3PZ 0.00012 -0.00033 0.00023 -0.00009 -0.00093 21 22 23 24 25 21 3S 0.23602 22 3PX -0.00089 0.05549 23 3PY -0.00634 0.00085 0.05836 24 3PZ -0.00044 0.02333 0.02681 0.16400 25 4XX -0.00353 0.00461 0.00056 -0.00235 0.00125 26 4YY -0.00419 -0.00331 -0.00100 0.00457 -0.00067 27 4ZZ -0.01173 -0.00075 -0.00062 -0.00199 0.00032 28 4XY -0.00122 0.00215 -0.00524 0.00064 -0.00007 29 4XZ -0.00092 -0.00253 -0.00002 -0.00549 -0.00010 30 4YZ -0.00294 0.00197 0.00347 0.00614 0.00029 31 3 H 1S 0.10398 -0.02713 -0.08244 0.02908 -0.00866 32 2S 0.03518 -0.02906 -0.07046 0.01815 -0.00826 33 3PX 0.00286 0.00213 -0.00161 0.00138 0.00008 34 3PY 0.00840 -0.00125 -0.00143 0.00242 -0.00037 35 3PZ -0.00315 0.00114 0.00229 0.00493 0.00006 36 4 H 1S 0.08984 0.09277 -0.00127 -0.01317 0.00951 37 2S 0.02566 0.07919 0.00239 -0.01503 0.01029 38 3PX -0.00860 -0.00276 0.00005 0.00133 -0.00016 39 3PY -0.00050 -0.00017 0.00271 0.00095 0.00000 40 3PZ 0.00146 0.00152 0.00073 0.00550 -0.00003 41 5 C 1S 0.01271 -0.00834 0.00323 -0.00026 -0.00238 42 2S -0.02870 0.01833 -0.00743 0.00028 0.00518 43 2PX -0.03163 0.00708 -0.02087 0.00090 0.01188 44 2PY 0.07270 -0.01394 0.01360 -0.01480 -0.00163 45 2PZ -0.00653 -0.02028 0.01163 -0.03490 -0.00044 46 3S -0.01561 0.02658 0.01048 0.00994 0.00702 47 3PX -0.01780 0.01175 -0.00665 -0.00002 0.00473 48 3PY 0.01433 0.00704 -0.00706 -0.00139 -0.00018 49 3PZ -0.01574 -0.01152 0.00050 -0.03086 0.00044 50 4XX 0.00062 -0.00062 0.00057 0.00235 0.00016 51 4YY 0.00177 -0.00144 0.00091 -0.00284 -0.00039 52 4ZZ 0.00114 -0.00023 -0.00024 -0.00069 -0.00016 53 4XY -0.00601 0.00313 -0.00156 0.00366 0.00002 54 4XZ 0.00094 0.00143 0.00273 0.00950 -0.00016 55 4YZ 0.00218 0.00016 0.00132 0.00161 -0.00007 56 6 C 1S 0.00980 -0.00456 -0.00158 -0.00535 0.00016 57 2S -0.01887 0.00870 0.00524 0.01216 -0.00054 58 2PX -0.04582 0.00633 0.00265 -0.00022 -0.00064 59 2PY -0.02257 0.02401 -0.00839 0.04037 -0.00249 60 2PZ -0.03760 -0.01587 -0.02324 -0.08779 0.00135 61 3S -0.03262 0.02046 -0.00437 0.02632 -0.00057 62 3PX -0.02046 -0.00042 -0.00940 -0.01422 -0.00022 63 3PY -0.00437 0.00940 -0.00563 0.02013 -0.00177 64 3PZ -0.02632 -0.01422 -0.02013 -0.07510 0.00086 65 4XX -0.00057 0.00022 -0.00177 -0.00086 0.00041 66 4YY 0.00211 -0.00049 0.00131 0.00010 -0.00024 67 4ZZ 0.00056 -0.00046 0.00001 -0.00083 0.00001 68 4XY -0.00260 0.00134 -0.00081 0.00047 0.00014 69 4XZ -0.00127 -0.00015 0.00004 -0.00025 -0.00001 70 4YZ -0.00049 -0.00076 0.00047 -0.00193 -0.00002 71 7 H 1S 0.01183 0.00000 -0.00622 -0.00398 0.00113 72 2S 0.01097 -0.00264 -0.01257 -0.01456 0.00204 73 3PX 0.00000 -0.00002 -0.00002 -0.00032 -0.00003 74 3PY -0.00022 0.00039 0.00006 0.00108 -0.00008 75 3PZ -0.00103 -0.00044 -0.00054 -0.00244 0.00004 76 8 H 1S 0.00848 -0.00850 0.01324 -0.00309 -0.00020 77 2S 0.01916 -0.01688 0.00889 -0.02161 -0.00142 78 3PX -0.00045 -0.00019 -0.00054 -0.00060 -0.00006 79 3PY -0.00038 0.00019 0.00050 0.00077 -0.00002 80 3PZ -0.00085 -0.00058 -0.00042 -0.00221 0.00003 81 9 H 1S -0.05034 0.00839 -0.01647 0.00296 -0.00605 82 2S -0.05271 0.00791 -0.03047 0.00362 -0.00636 83 3PX 0.00191 -0.00059 0.00147 0.00025 -0.00008 84 3PY -0.00037 0.00065 -0.00109 0.00147 0.00023 85 3PZ -0.00036 0.00081 0.00158 0.00501 -0.00009 86 10 H 1S 0.04405 -0.01313 0.01496 -0.02550 -0.00230 87 2S 0.05280 -0.02539 0.01941 -0.03335 -0.00370 88 3PX -0.00003 0.00012 -0.00007 0.00007 0.00016 89 3PY -0.00024 -0.00008 -0.00031 0.00043 0.00005 90 3PZ -0.00092 -0.00036 -0.00007 -0.00097 0.00004 26 27 28 29 30 26 4YY 0.00121 27 4ZZ 0.00039 0.00091 28 4XY 0.00018 0.00018 0.00081 29 4XZ 0.00000 0.00013 -0.00018 0.00032 30 4YZ -0.00011 0.00004 -0.00018 -0.00024 0.00048 31 3 H 1S 0.00631 -0.00434 0.00765 -0.00169 -0.00531 32 2S 0.00784 -0.00090 0.00728 -0.00100 -0.00458 33 3PX -0.00008 -0.00016 0.00023 -0.00015 -0.00002 34 3PY 0.00011 -0.00044 0.00006 -0.00009 -0.00013 35 3PZ 0.00010 0.00008 -0.00009 -0.00015 0.00030 36 4 H 1S -0.01081 -0.00579 0.00186 -0.00345 0.00143 37 2S -0.00961 -0.00245 0.00122 -0.00280 0.00234 38 3PX 0.00042 0.00049 0.00000 0.00009 0.00008 39 3PY -0.00003 -0.00002 -0.00026 0.00003 0.00014 40 3PZ 0.00008 -0.00015 0.00006 -0.00022 0.00020 41 5 C 1S 0.00157 -0.00034 0.00035 0.00028 -0.00077 42 2S -0.00300 0.00053 -0.00061 -0.00070 0.00136 43 2PX -0.00568 0.00003 -0.00391 -0.00115 0.00262 44 2PY -0.00025 0.00017 0.00040 0.00059 -0.00039 45 2PZ 0.00084 -0.00051 -0.00058 -0.00229 0.00136 46 3S -0.00542 -0.00003 -0.00165 -0.00139 0.00312 47 3PX -0.00242 0.00012 -0.00056 -0.00095 0.00127 48 3PY 0.00003 0.00055 0.00188 -0.00004 -0.00053 49 3PZ 0.00035 0.00001 -0.00022 -0.00123 0.00046 50 4XX 0.00003 -0.00016 -0.00044 0.00000 0.00009 51 4YY 0.00016 0.00001 0.00019 0.00005 -0.00012 52 4ZZ 0.00005 0.00003 0.00011 0.00007 -0.00010 53 4XY 0.00032 0.00013 0.00028 -0.00018 0.00005 54 4XZ 0.00016 -0.00014 -0.00002 -0.00026 0.00038 55 4YZ -0.00006 -0.00004 -0.00003 0.00005 0.00004 56 6 C 1S -0.00040 -0.00012 -0.00047 0.00013 -0.00014 57 2S 0.00089 0.00011 0.00079 -0.00027 0.00035 58 2PX 0.00100 0.00017 0.00160 -0.00020 0.00008 59 2PY 0.00159 0.00007 0.00070 -0.00020 -0.00027 60 2PZ -0.00025 0.00090 0.00007 -0.00023 -0.00180 61 3S 0.00211 0.00056 0.00260 -0.00127 0.00049 62 3PX 0.00049 0.00046 0.00134 0.00015 -0.00076 63 3PY 0.00131 0.00001 0.00081 0.00004 -0.00047 64 3PZ -0.00010 0.00083 0.00047 0.00025 -0.00193 65 4XX -0.00024 0.00001 -0.00014 -0.00001 0.00002 66 4YY 0.00007 -0.00001 0.00008 0.00005 -0.00002 67 4ZZ -0.00001 0.00000 -0.00003 -0.00001 0.00000 68 4XY -0.00008 0.00003 0.00000 -0.00001 0.00001 69 4XZ 0.00005 -0.00001 0.00001 -0.00008 0.00004 70 4YZ 0.00002 0.00000 0.00001 -0.00004 0.00002 71 7 H 1S -0.00076 0.00009 -0.00083 0.00000 -0.00009 72 2S -0.00163 0.00021 -0.00101 0.00036 -0.00044 73 3PX 0.00002 0.00001 0.00000 0.00000 -0.00002 74 3PY 0.00005 -0.00001 0.00001 -0.00001 0.00000 75 3PZ -0.00001 0.00003 0.00001 0.00001 -0.00005 76 8 H 1S 0.00024 -0.00017 0.00053 0.00012 0.00039 77 2S 0.00054 -0.00012 0.00055 0.00086 -0.00075 78 3PX 0.00004 0.00000 0.00003 0.00002 -0.00006 79 3PY 0.00002 -0.00001 0.00002 0.00001 0.00002 80 3PZ 0.00000 0.00002 0.00002 0.00000 -0.00004 81 9 H 1S 0.01012 0.00124 0.00211 0.00035 -0.00319 82 2S 0.00957 0.00203 0.00483 -0.00021 -0.00333 83 3PX -0.00012 -0.00007 -0.00007 0.00000 0.00007 84 3PY -0.00027 0.00010 0.00025 -0.00014 0.00015 85 3PZ 0.00021 -0.00009 -0.00008 -0.00018 0.00021 86 10 H 1S -0.00014 -0.00001 0.00042 0.00053 -0.00048 87 2S 0.00038 -0.00036 -0.00027 0.00127 -0.00107 88 3PX -0.00007 0.00002 -0.00002 -0.00005 0.00007 89 3PY -0.00001 -0.00001 -0.00003 0.00002 -0.00001 90 3PZ 0.00000 -0.00001 -0.00002 -0.00004 0.00002 31 32 33 34 35 31 3 H 1S 0.21744 32 2S 0.17159 0.15243 33 3PX 0.00304 0.00176 0.00017 34 3PY 0.00795 0.00503 0.00011 0.00045 35 3PZ -0.00313 -0.00226 -0.00002 -0.00010 0.00023 36 4 H 1S -0.03681 -0.06312 0.00424 -0.00003 -0.00057 37 2S -0.06360 -0.07243 0.00290 -0.00204 0.00019 38 3PX -0.00105 0.00121 -0.00019 -0.00020 0.00012 39 3PY -0.00392 -0.00330 -0.00009 -0.00007 0.00010 40 3PZ 0.00138 0.00059 0.00009 0.00012 0.00015 41 5 C 1S 0.00685 0.00756 -0.00006 0.00022 -0.00014 42 2S -0.01442 -0.01508 0.00029 -0.00067 0.00023 43 2PX -0.02847 -0.04401 0.00063 -0.00142 0.00033 44 2PY 0.00665 -0.00294 0.00023 0.00017 -0.00051 45 2PZ -0.00515 0.01850 -0.00101 0.00008 -0.00062 46 3S -0.04507 -0.04797 0.00035 -0.00117 0.00098 47 3PX -0.01585 -0.01711 0.00043 -0.00087 0.00024 48 3PY 0.01253 0.00897 0.00069 -0.00012 -0.00022 49 3PZ -0.00346 0.01314 -0.00062 -0.00024 -0.00066 50 4XX -0.00093 -0.00213 0.00000 0.00005 0.00008 51 4YY 0.00088 0.00223 -0.00008 0.00002 -0.00010 52 4ZZ 0.00050 0.00035 0.00001 -0.00001 -0.00003 53 4XY 0.00083 0.00207 0.00011 -0.00010 0.00013 54 4XZ 0.00010 -0.00067 0.00005 0.00013 0.00030 55 4YZ -0.00060 -0.00124 -0.00001 0.00003 0.00005 56 6 C 1S 0.00092 -0.00264 0.00019 0.00009 -0.00020 57 2S -0.00337 0.00468 -0.00031 -0.00016 0.00047 58 2PX -0.00351 0.01721 -0.00076 -0.00041 0.00002 59 2PY 0.01215 0.00495 0.00097 0.00082 0.00111 60 2PZ 0.00001 0.02324 -0.00070 -0.00086 -0.00245 61 3S 0.00848 0.01916 0.00045 -0.00038 0.00085 62 3PX 0.00850 0.01688 -0.00019 -0.00019 -0.00058 63 3PY 0.01324 0.00889 0.00054 0.00050 0.00042 64 3PZ 0.00309 0.02161 -0.00060 -0.00077 -0.00221 65 4XX -0.00020 -0.00142 0.00006 -0.00002 -0.00003 66 4YY 0.00024 0.00054 -0.00004 0.00002 0.00000 67 4ZZ -0.00017 -0.00012 0.00000 -0.00001 -0.00002 68 4XY -0.00053 -0.00055 0.00003 -0.00002 0.00002 69 4XZ 0.00012 0.00086 -0.00002 0.00001 0.00000 70 4YZ -0.00039 0.00075 -0.00006 -0.00002 -0.00004 71 7 H 1S 0.00051 -0.00881 0.00040 0.00005 -0.00010 72 2S 0.00154 -0.01038 0.00042 0.00000 -0.00051 73 3PX 0.00002 0.00009 -0.00001 0.00000 -0.00001 74 3PY 0.00023 0.00010 0.00001 0.00002 0.00003 75 3PZ -0.00014 0.00054 -0.00002 -0.00003 -0.00007 76 8 H 1S -0.00442 0.00371 -0.00077 -0.00026 -0.00008 77 2S 0.00371 0.01080 -0.00087 -0.00001 -0.00081 78 3PX 0.00077 0.00087 0.00000 0.00002 -0.00003 79 3PY -0.00026 -0.00001 -0.00002 -0.00001 0.00002 80 3PZ 0.00008 0.00081 -0.00003 -0.00002 -0.00007 81 9 H 1S 0.03112 0.05903 0.00047 -0.00104 0.00016 82 2S 0.05488 0.08027 0.00081 -0.00055 -0.00021 83 3PX -0.00093 -0.00116 -0.00005 0.00005 0.00001 84 3PY 0.00116 0.00041 0.00006 0.00002 0.00002 85 3PZ -0.00019 -0.00001 0.00002 0.00004 0.00017 86 10 H 1S 0.00235 0.00466 -0.00047 0.00034 -0.00078 87 2S 0.00286 0.00546 -0.00100 0.00062 -0.00110 88 3PX -0.00031 -0.00041 0.00001 -0.00002 0.00001 89 3PY -0.00006 -0.00038 0.00001 -0.00001 0.00001 90 3PZ -0.00028 0.00028 -0.00002 -0.00001 -0.00002 36 37 38 39 40 36 4 H 1S 0.21822 37 2S 0.17303 0.15111 38 3PX -0.00907 -0.00594 0.00052 39 3PY -0.00051 -0.00029 0.00001 0.00013 40 3PZ 0.00152 0.00087 -0.00005 0.00002 0.00021 41 5 C 1S -0.00915 -0.01141 -0.00024 0.00020 -0.00007 42 2S 0.02187 0.02784 0.00036 -0.00050 0.00007 43 2PX 0.03789 0.06755 0.00105 -0.00128 0.00007 44 2PY -0.00669 -0.02062 0.00007 -0.00001 -0.00025 45 2PZ -0.00065 0.01022 -0.00026 -0.00015 -0.00093 46 3S 0.04723 0.05186 -0.00047 0.00019 0.00058 47 3PX 0.02920 0.03823 -0.00011 -0.00049 0.00016 48 3PY 0.00856 0.00151 -0.00012 -0.00049 0.00012 49 3PZ 0.00188 0.01154 -0.00010 -0.00034 -0.00091 50 4XX -0.00102 -0.00035 0.00005 0.00004 0.00006 51 4YY -0.00104 -0.00174 -0.00005 0.00002 -0.00008 52 4ZZ -0.00013 -0.00057 -0.00003 0.00000 -0.00002 53 4XY 0.00145 0.00177 0.00005 -0.00005 0.00012 54 4XZ -0.00042 -0.00090 0.00003 0.00012 0.00032 55 4YZ -0.00017 -0.00091 -0.00002 0.00006 0.00006 56 6 C 1S -0.00082 -0.00045 -0.00003 -0.00011 -0.00019 57 2S 0.00198 0.00157 -0.00002 0.00025 0.00046 58 2PX 0.00441 0.00777 -0.00029 0.00024 0.00009 59 2PY -0.00810 -0.01814 -0.00002 0.00036 0.00099 60 2PZ 0.00544 0.02035 -0.00036 -0.00125 -0.00290 61 3S 0.01183 0.01097 0.00000 -0.00022 0.00103 62 3PX 0.00000 0.00264 -0.00002 -0.00039 -0.00044 63 3PY -0.00622 -0.01257 0.00002 0.00006 0.00054 64 3PZ 0.00398 0.01456 -0.00032 -0.00108 -0.00244 65 4XX 0.00113 0.00204 0.00003 -0.00008 -0.00004 66 4YY -0.00076 -0.00163 -0.00002 0.00005 0.00001 67 4ZZ 0.00009 0.00021 -0.00001 -0.00001 -0.00003 68 4XY 0.00083 0.00101 0.00000 -0.00001 0.00001 69 4XZ 0.00000 0.00036 0.00000 -0.00001 -0.00001 70 4YZ 0.00009 0.00044 -0.00002 0.00000 -0.00005 71 7 H 1S 0.00111 0.00219 0.00019 -0.00031 -0.00020 72 2S 0.00219 0.00551 0.00022 -0.00056 -0.00059 73 3PX -0.00019 -0.00022 0.00000 0.00000 -0.00001 74 3PY -0.00031 -0.00056 0.00000 0.00002 0.00003 75 3PZ 0.00020 0.00059 -0.00001 -0.00003 -0.00008 76 8 H 1S 0.00051 0.00154 -0.00002 0.00023 0.00014 77 2S -0.00881 -0.01038 -0.00009 0.00010 -0.00054 78 3PX -0.00040 -0.00042 -0.00001 -0.00001 -0.00002 79 3PY 0.00005 0.00000 0.00000 0.00002 0.00003 80 3PZ 0.00010 0.00051 -0.00001 -0.00003 -0.00007 81 9 H 1S -0.02653 -0.03091 0.00089 -0.00045 -0.00001 82 2S -0.02964 -0.03318 0.00117 -0.00118 0.00003 83 3PX -0.00016 -0.00048 -0.00005 0.00007 0.00001 84 3PY 0.00101 0.00149 0.00004 -0.00007 0.00006 85 3PZ -0.00018 -0.00024 0.00002 0.00006 0.00017 86 10 H 1S -0.00921 -0.02063 -0.00026 0.00025 -0.00067 87 2S -0.02228 -0.03329 -0.00028 0.00054 -0.00102 88 3PX 0.00052 0.00083 0.00003 -0.00002 0.00001 89 3PY 0.00008 0.00036 0.00000 0.00000 0.00001 90 3PZ 0.00023 0.00071 -0.00001 -0.00001 -0.00003 41 42 43 44 45 41 5 C 1S 2.05307 42 2S -0.06573 0.33276 43 2PX 0.00329 -0.00198 0.40700 44 2PY 0.00331 -0.00920 0.01008 0.41698 45 2PZ 0.00008 -0.00140 -0.00491 0.02114 0.33209 46 3S -0.15523 0.25000 0.03380 0.02307 0.00913 47 3PX -0.00527 0.00821 0.12298 -0.01600 0.01719 48 3PY -0.00826 0.02384 -0.01466 0.11468 -0.02605 49 3PZ -0.00097 0.00452 0.01123 -0.02264 0.20718 50 4XX -0.01644 -0.00425 0.01444 -0.00149 -0.00340 51 4YY -0.01587 -0.00530 -0.01112 0.00526 0.00824 52 4ZZ -0.01162 -0.01543 -0.00022 0.00160 -0.00351 53 4XY -0.00055 0.00170 -0.00292 -0.01564 -0.00268 54 4XZ 0.00060 -0.00142 -0.00378 -0.00180 -0.00529 55 4YZ -0.00132 0.00307 -0.00407 0.00619 -0.00736 56 6 C 1S 0.02039 -0.04018 0.05011 0.07069 0.01122 57 2S -0.03990 0.07057 -0.09836 -0.14010 -0.02272 58 2PX -0.05374 0.10862 -0.08849 -0.17519 0.01411 59 2PY -0.06693 0.13689 -0.16598 -0.16243 -0.10897 60 2PZ -0.01093 0.02348 0.00851 -0.10603 0.27884 61 3S -0.01109 0.03836 -0.08155 -0.14231 -0.01958 62 3PX -0.01054 0.03028 -0.02381 -0.06712 0.01961 63 3PY -0.01367 0.03368 -0.06798 -0.04874 -0.06516 64 3PZ -0.00242 0.00589 0.01209 -0.06442 0.19980 65 4XX 0.00033 -0.00154 0.01386 -0.00097 -0.00032 66 4YY -0.00242 0.00320 -0.00730 0.01069 -0.00154 67 4ZZ 0.00241 -0.00507 0.00460 0.00631 0.00426 68 4XY -0.00534 0.01077 -0.00326 -0.01047 -0.00336 69 4XZ -0.00121 0.00258 -0.00148 -0.00433 0.00780 70 4YZ -0.00081 0.00113 -0.00161 -0.00017 0.01061 71 7 H 1S 0.01283 -0.02866 0.03489 0.01875 -0.00065 72 2S 0.01552 -0.03072 0.07150 0.02722 -0.00500 73 3PX -0.00034 0.00079 -0.00290 -0.00283 0.00085 74 3PY -0.00096 0.00201 -0.00351 -0.00248 -0.00230 75 3PZ -0.00021 0.00046 0.00049 -0.00233 0.00683 76 8 H 1S 0.01112 -0.02802 0.00918 0.03968 0.00922 77 2S 0.01410 -0.03385 -0.00567 0.08266 0.02361 78 3PX -0.00082 0.00164 -0.00174 -0.00312 0.00068 79 3PY -0.00063 0.00135 -0.00240 -0.00399 -0.00312 80 3PZ 0.00000 0.00003 0.00050 -0.00265 0.00663 81 9 H 1S 0.01241 -0.02812 -0.04472 -0.01846 0.00403 82 2S 0.01507 -0.03058 -0.08420 -0.04039 0.01527 83 3PX 0.00086 -0.00176 -0.00481 -0.00064 0.00169 84 3PY -0.00037 0.00075 0.00059 -0.00018 0.00066 85 3PZ -0.00003 0.00009 0.00058 -0.00017 0.00119 86 10 H 1S -0.06064 0.11659 -0.10475 0.23399 0.07230 87 2S -0.01635 0.03524 -0.09910 0.21766 0.07007 88 3PX -0.00228 0.00411 0.00433 0.00582 0.00209 89 3PY 0.00528 -0.00959 0.00587 -0.00377 -0.00358 90 3PZ 0.00159 -0.00288 0.00209 -0.00388 0.00667 46 47 48 49 50 46 3S 0.21334 47 3PX 0.01919 0.04275 48 3PY 0.02251 -0.00853 0.04141 49 3PZ 0.00626 0.01705 -0.02562 0.13399 50 4XX -0.00211 0.00313 -0.00185 -0.00167 0.00140 51 4YY -0.00358 -0.00252 0.00115 0.00436 -0.00069 52 4ZZ -0.01065 -0.00055 -0.00020 -0.00250 0.00024 53 4XY -0.00111 -0.00001 -0.00318 -0.00029 0.00017 54 4XZ -0.00035 -0.00126 -0.00021 -0.00403 0.00000 55 4YZ 0.00278 -0.00167 0.00272 -0.00546 -0.00026 56 6 C 1S -0.00494 0.00655 0.01006 0.00173 0.00005 57 2S 0.02288 -0.01938 -0.02821 -0.00512 -0.00121 58 2PX 0.07399 0.00101 -0.02971 0.02256 -0.01447 59 2PY 0.08081 -0.05892 -0.02197 -0.05993 0.00094 60 2PZ 0.00765 0.01855 -0.05440 0.19098 0.00047 61 3S -0.00148 -0.01185 -0.02681 -0.00216 -0.00148 62 3PX 0.01722 0.00343 -0.01258 0.01919 -0.00530 63 3PY 0.01495 -0.02581 -0.00246 -0.03912 0.00014 64 3PZ -0.00376 0.01673 -0.03494 0.13694 -0.00092 65 4XX -0.00045 0.00340 -0.00125 0.00047 0.00097 66 4YY 0.00308 -0.00203 0.00404 -0.00219 -0.00079 67 4ZZ -0.00243 0.00120 0.00090 0.00226 0.00003 68 4XY 0.00747 -0.00068 -0.00169 -0.00116 -0.00005 69 4XZ 0.00195 0.00033 -0.00163 0.00526 -0.00021 70 4YZ 0.00085 0.00053 -0.00077 0.00671 -0.00033 71 7 H 1S -0.03011 -0.00131 -0.00424 -0.00069 0.00977 72 2S -0.02464 0.00891 -0.00260 -0.00227 0.00965 73 3PX -0.00051 -0.00095 -0.00090 0.00071 0.00020 74 3PY 0.00118 -0.00124 -0.00026 -0.00139 -0.00002 75 3PZ 0.00029 0.00066 -0.00120 0.00468 -0.00009 76 8 H 1S -0.02139 0.01436 0.01201 0.00191 -0.00552 77 2S -0.02374 0.00547 0.02244 0.00772 -0.00625 78 3PX 0.00102 -0.00036 -0.00067 0.00071 -0.00016 79 3PY 0.00024 -0.00021 -0.00052 -0.00173 -0.00021 80 3PZ -0.00038 0.00083 -0.00127 0.00456 -0.00010 81 9 H 1S -0.06313 -0.01318 0.00438 0.00856 0.00182 82 2S -0.06526 -0.02147 0.00179 0.01583 -0.00173 83 3PX -0.00080 -0.00140 -0.00065 0.00070 -0.00021 84 3PY 0.00188 0.00055 0.00017 0.00027 -0.00023 85 3PZ 0.00028 0.00028 -0.00025 0.00049 0.00014 86 10 H 1S 0.09989 -0.03505 0.07207 0.02303 -0.00760 87 2S 0.03593 -0.03497 0.05933 0.02209 -0.00706 88 3PX 0.00399 0.00133 0.00164 0.00101 0.00005 89 3PY -0.00725 0.00156 -0.00172 -0.00184 0.00033 90 3PZ -0.00217 0.00117 -0.00203 0.00461 0.00004 51 52 53 54 55 51 4YY 0.00123 52 4ZZ 0.00033 0.00090 53 4XY -0.00030 -0.00014 0.00113 54 4XZ -0.00008 0.00006 0.00018 0.00068 55 4YZ 0.00011 -0.00004 -0.00025 0.00023 0.00045 56 6 C 1S -0.00226 0.00226 -0.00548 -0.00116 -0.00072 57 2S 0.00307 -0.00474 0.01079 0.00253 0.00111 58 2PX 0.00728 -0.00422 0.00241 0.00092 0.00183 59 2PY -0.01066 -0.00513 0.00929 0.00348 -0.00019 60 2PZ 0.00171 -0.00414 0.00320 -0.00860 -0.01039 61 3S 0.00270 -0.00308 0.01139 0.00271 0.00013 62 3PX 0.00274 -0.00117 0.00088 -0.00086 -0.00025 63 3PY -0.00385 -0.00081 0.00323 0.00180 0.00059 64 3PZ 0.00294 -0.00232 0.00141 -0.00685 -0.00704 65 4XX -0.00082 0.00005 0.00008 -0.00021 -0.00036 66 4YY 0.00063 -0.00002 -0.00058 0.00009 0.00048 67 4ZZ 0.00000 0.00027 -0.00050 -0.00016 -0.00013 68 4XY -0.00047 -0.00045 0.00044 0.00003 -0.00004 69 4XZ 0.00013 -0.00019 0.00008 -0.00010 -0.00021 70 4YZ 0.00051 -0.00017 -0.00005 -0.00018 -0.00015 71 7 H 1S -0.00496 0.00002 0.00395 -0.00058 -0.00227 72 2S -0.00623 0.00067 0.00162 -0.00161 -0.00258 73 3PX -0.00002 -0.00012 0.00036 0.00001 -0.00007 74 3PY -0.00016 -0.00006 0.00013 0.00010 0.00003 75 3PZ 0.00011 -0.00008 0.00000 -0.00023 -0.00023 76 8 H 1S 0.00976 0.00084 -0.00189 0.00087 0.00346 77 2S 0.00966 0.00151 -0.00479 -0.00057 0.00324 78 3PX -0.00003 -0.00005 0.00001 -0.00005 -0.00006 79 3PY 0.00025 -0.00007 0.00023 0.00015 0.00017 80 3PZ 0.00025 -0.00009 0.00008 -0.00019 -0.00018 81 9 H 1S 0.00125 0.00050 0.00759 -0.00196 -0.00216 82 2S 0.00289 0.00089 0.00768 -0.00140 -0.00218 83 3PX 0.00020 0.00007 -0.00014 0.00012 0.00005 84 3PY 0.00001 0.00001 -0.00011 0.00013 0.00003 85 3PZ -0.00005 -0.00007 0.00015 0.00025 -0.00001 86 10 H 1S 0.00693 -0.00495 -0.00908 -0.00181 0.00490 87 2S 0.00850 -0.00147 -0.00975 -0.00167 0.00426 88 3PX -0.00003 -0.00019 -0.00022 -0.00009 0.00005 89 3PY -0.00014 0.00044 0.00008 0.00006 -0.00012 90 3PZ 0.00010 0.00004 0.00008 -0.00012 -0.00027 56 57 58 59 60 56 6 C 1S 2.05376 57 2S -0.06532 0.32588 58 2PX -0.00253 0.00300 0.40905 59 2PY -0.00292 0.00490 0.01084 0.40488 60 2PZ 0.00008 -0.00113 -0.00993 0.02439 0.33769 61 3S -0.16160 0.26604 0.02172 0.00205 0.00031 62 3PX 0.00279 -0.00954 0.14553 -0.00206 0.01893 63 3PY 0.00293 -0.01003 0.00501 0.14794 -0.01904 64 3PZ 0.00056 -0.00268 0.01690 -0.02342 0.23039 65 4XX -0.01618 -0.00484 -0.01461 0.00300 0.00530 66 4YY -0.01579 -0.00576 0.01072 -0.00513 -0.00855 67 4ZZ -0.01175 -0.01567 0.00026 -0.00284 0.00237 68 4XY -0.00062 0.00161 0.00644 0.01561 0.00275 69 4XZ 0.00061 -0.00152 0.00597 0.00174 0.00789 70 4YZ -0.00144 0.00350 0.00457 -0.00716 0.00757 71 7 H 1S -0.06215 0.12177 -0.25736 0.02090 0.04593 72 2S -0.01841 0.04497 -0.22877 0.02469 0.04575 73 3PX -0.00590 0.01078 -0.00721 0.00153 0.00283 74 3PY 0.00049 -0.00060 0.00092 0.00709 -0.00041 75 3PZ 0.00108 -0.00193 0.00256 -0.00048 0.00761 76 8 H 1S -0.06176 0.12014 0.09156 -0.23058 -0.08372 77 2S -0.01754 0.04215 0.08688 -0.20437 -0.06644 78 3PX 0.00215 -0.00367 0.00527 0.00430 0.00207 79 3PY -0.00530 0.00978 0.00492 -0.00394 -0.00446 80 3PZ -0.00198 0.00357 0.00202 -0.00448 0.00630 81 9 H 1S -0.00754 0.01682 0.02297 0.01394 0.02579 82 2S -0.01160 0.02485 0.05026 0.02810 0.03705 83 3PX -0.00037 0.00072 0.00092 0.00063 0.00037 84 3PY 0.00000 -0.00012 -0.00002 -0.00010 -0.00023 85 3PZ -0.00012 0.00033 0.00023 0.00009 -0.00093 86 10 H 1S 0.01331 -0.03008 -0.00833 -0.03771 -0.01108 87 2S 0.01773 -0.03673 -0.01240 -0.08544 -0.01973 88 3PX 0.00088 -0.00168 -0.00154 -0.00328 0.00016 89 3PY 0.00066 -0.00153 -0.00254 -0.00444 -0.00261 90 3PZ 0.00003 -0.00013 0.00083 -0.00287 0.00690 61 62 63 64 65 61 3S 0.23602 62 3PX 0.00089 0.05549 63 3PY -0.00634 -0.00085 0.05836 64 3PZ 0.00044 0.02333 -0.02681 0.16400 65 4XX -0.00353 -0.00461 0.00056 0.00235 0.00125 66 4YY -0.00419 0.00331 -0.00100 -0.00457 -0.00067 67 4ZZ -0.01173 0.00075 -0.00062 0.00199 0.00032 68 4XY 0.00122 0.00215 0.00524 0.00064 0.00007 69 4XZ -0.00092 0.00253 -0.00002 0.00549 -0.00010 70 4YZ 0.00294 0.00197 -0.00347 0.00614 -0.00029 71 7 H 1S 0.08984 -0.09277 -0.00127 0.01317 0.00951 72 2S 0.02566 -0.07919 0.00239 0.01503 0.01029 73 3PX 0.00860 -0.00276 -0.00005 0.00133 0.00016 74 3PY -0.00050 0.00017 0.00271 -0.00095 0.00000 75 3PZ -0.00146 0.00152 -0.00073 0.00550 0.00003 76 8 H 1S 0.10398 0.02713 -0.08244 -0.02908 -0.00866 77 2S 0.03518 0.02906 -0.07046 -0.01815 -0.00826 78 3PX -0.00286 0.00213 0.00161 0.00138 -0.00008 79 3PY 0.00840 0.00125 -0.00143 -0.00242 -0.00037 80 3PZ 0.00315 0.00114 -0.00229 0.00493 -0.00006 81 9 H 1S 0.04405 0.01313 0.01496 0.02550 -0.00230 82 2S 0.05280 0.02539 0.01941 0.03335 -0.00370 83 3PX 0.00003 0.00012 0.00007 0.00007 -0.00016 84 3PY -0.00024 0.00008 -0.00031 -0.00043 0.00005 85 3PZ 0.00092 -0.00036 0.00007 -0.00097 -0.00004 86 10 H 1S -0.05034 -0.00839 -0.01647 -0.00296 -0.00605 87 2S -0.05271 -0.00791 -0.03047 -0.00362 -0.00636 88 3PX -0.00191 -0.00059 -0.00147 0.00025 0.00008 89 3PY -0.00037 -0.00065 -0.00109 -0.00147 0.00023 90 3PZ 0.00036 0.00081 -0.00158 0.00501 0.00009 66 67 68 69 70 66 4YY 0.00121 67 4ZZ 0.00039 0.00091 68 4XY -0.00018 -0.00018 0.00081 69 4XZ 0.00000 0.00013 0.00018 0.00032 70 4YZ 0.00011 -0.00004 -0.00018 0.00024 0.00048 71 7 H 1S -0.01081 -0.00579 -0.00186 -0.00345 -0.00143 72 2S -0.00961 -0.00245 -0.00122 -0.00280 -0.00234 73 3PX -0.00042 -0.00049 0.00000 -0.00009 0.00008 74 3PY -0.00003 -0.00002 0.00026 0.00003 -0.00014 75 3PZ -0.00008 0.00015 0.00006 0.00022 0.00020 76 8 H 1S 0.00631 -0.00434 -0.00765 -0.00169 0.00531 77 2S 0.00784 -0.00090 -0.00728 -0.00100 0.00458 78 3PX 0.00008 0.00016 0.00023 0.00015 -0.00002 79 3PY 0.00011 -0.00044 -0.00006 -0.00009 0.00013 80 3PZ -0.00010 -0.00008 -0.00009 0.00015 0.00030 81 9 H 1S -0.00014 -0.00001 -0.00042 0.00053 0.00048 82 2S 0.00038 -0.00036 0.00027 0.00127 0.00107 83 3PX 0.00007 -0.00002 -0.00002 0.00005 0.00007 84 3PY -0.00001 -0.00001 0.00003 0.00002 0.00001 85 3PZ 0.00000 0.00001 -0.00002 0.00004 0.00002 86 10 H 1S 0.01012 0.00124 -0.00211 0.00035 0.00319 87 2S 0.00957 0.00203 -0.00483 -0.00021 0.00333 88 3PX 0.00012 0.00007 -0.00007 0.00000 0.00007 89 3PY -0.00027 0.00010 -0.00025 -0.00014 -0.00015 90 3PZ -0.00021 0.00009 -0.00008 0.00018 0.00021 71 72 73 74 75 71 7 H 1S 0.21822 72 2S 0.17303 0.15112 73 3PX 0.00907 0.00594 0.00052 74 3PY -0.00051 -0.00029 -0.00001 0.00013 75 3PZ -0.00152 -0.00087 -0.00005 -0.00002 0.00021 76 8 H 1S -0.03681 -0.06360 0.00105 -0.00392 -0.00138 77 2S -0.06312 -0.07243 -0.00121 -0.00330 -0.00059 78 3PX -0.00424 -0.00290 -0.00019 0.00009 0.00009 79 3PY -0.00003 -0.00204 0.00020 -0.00007 -0.00012 80 3PZ 0.00057 -0.00019 0.00012 -0.00010 0.00015 81 9 H 1S -0.00921 -0.02063 0.00026 0.00025 0.00067 82 2S -0.02228 -0.03329 0.00028 0.00054 0.00102 83 3PX -0.00052 -0.00083 0.00003 0.00002 0.00001 84 3PY 0.00008 0.00036 0.00000 0.00000 -0.00001 85 3PZ -0.00023 -0.00071 -0.00001 0.00001 -0.00003 86 10 H 1S -0.02653 -0.03091 -0.00089 -0.00045 0.00001 87 2S -0.02964 -0.03318 -0.00117 -0.00118 -0.00003 88 3PX 0.00016 0.00048 -0.00005 -0.00007 0.00001 89 3PY 0.00101 0.00149 -0.00004 -0.00007 -0.00006 90 3PZ 0.00018 0.00024 0.00002 -0.00006 0.00017 76 77 78 79 80 76 8 H 1S 0.21744 77 2S 0.17159 0.15243 78 3PX -0.00304 -0.00176 0.00017 79 3PY 0.00795 0.00503 -0.00011 0.00045 80 3PZ 0.00313 0.00226 -0.00002 0.00010 0.00023 81 9 H 1S 0.00235 0.00466 0.00047 0.00034 0.00078 82 2S 0.00286 0.00547 0.00100 0.00062 0.00110 83 3PX 0.00031 0.00041 0.00001 0.00002 0.00001 84 3PY -0.00006 -0.00038 -0.00001 -0.00001 -0.00001 85 3PZ 0.00028 -0.00028 -0.00002 0.00001 -0.00002 86 10 H 1S 0.03112 0.05903 -0.00047 -0.00104 -0.00016 87 2S 0.05488 0.08027 -0.00081 -0.00055 0.00021 88 3PX 0.00093 0.00116 -0.00005 -0.00005 0.00001 89 3PY 0.00116 0.00041 -0.00006 0.00002 -0.00002 90 3PZ 0.00019 0.00001 0.00002 -0.00004 0.00017 81 82 83 84 85 81 9 H 1S 0.22140 82 2S 0.18390 0.17136 83 3PX -0.00404 -0.00280 0.00019 84 3PY -0.00784 -0.00512 0.00013 0.00044 85 3PZ 0.00261 0.00170 -0.00003 -0.00009 0.00022 86 10 H 1S -0.01895 -0.01820 0.00089 0.00021 -0.00040 87 2S -0.01820 -0.01687 0.00152 -0.00014 -0.00067 88 3PX -0.00089 -0.00152 -0.00008 0.00003 0.00003 89 3PY 0.00021 -0.00014 -0.00003 -0.00001 -0.00001 90 3PZ 0.00040 0.00067 0.00003 0.00001 0.00002 86 87 88 89 90 86 10 H 1S 0.22140 87 2S 0.18390 0.17136 88 3PX 0.00404 0.00280 0.00019 89 3PY -0.00784 -0.00512 -0.00013 0.00044 90 3PZ -0.00261 -0.00170 -0.00003 0.00009 0.00022 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05307 2 2S -0.01440 0.33276 3 2PX 0.00000 0.00000 0.40700 4 2PY 0.00000 0.00000 0.00000 0.41698 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.33209 6 3S -0.02860 0.20307 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.07007 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.06534 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.11804 10 4XX -0.00130 -0.00302 0.00000 0.00000 0.00000 11 4YY -0.00126 -0.00377 0.00000 0.00000 0.00000 12 4ZZ -0.00092 -0.01096 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 -0.00081 -0.00134 -0.00243 -0.00006 17 2S -0.00080 0.01459 0.01711 0.03135 0.00085 18 2PX -0.00143 0.01889 0.00442 0.03788 -0.00051 19 2PY -0.00230 0.03063 0.03589 0.02601 0.00507 20 2PZ -0.00006 0.00088 -0.00031 0.00494 0.03076 21 3S -0.00072 0.01390 0.01262 0.02834 0.00065 22 3PX -0.00084 0.01039 -0.00219 0.01320 -0.00065 23 3PY -0.00139 0.01487 0.01337 0.00040 0.00276 24 3PZ -0.00004 0.00044 -0.00040 0.00273 0.04750 25 4XX 0.00001 -0.00028 -0.00092 0.00025 0.00001 26 4YY -0.00008 0.00078 0.00197 -0.00191 0.00009 27 4ZZ 0.00001 -0.00050 -0.00043 -0.00076 0.00003 28 4XY -0.00023 0.00217 0.00032 0.00211 0.00018 29 4XZ -0.00001 0.00009 0.00002 0.00023 0.00082 30 4YZ -0.00001 0.00005 0.00009 0.00001 0.00143 31 3 H 1S 0.00000 -0.00023 -0.00003 -0.00066 -0.00004 32 2S 0.00021 -0.00379 0.00014 -0.00901 -0.00067 33 3PX 0.00000 0.00000 0.00000 0.00001 0.00000 34 3PY 0.00000 0.00001 0.00001 0.00007 0.00002 35 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 36 4 H 1S 0.00000 -0.00024 -0.00056 -0.00015 0.00000 37 2S 0.00023 -0.00346 -0.00736 -0.00145 0.00000 38 3PX 0.00000 0.00001 0.00004 0.00003 0.00000 39 3PY 0.00000 0.00001 0.00003 0.00001 0.00000 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 41 5 C 1S 0.00000 -0.00030 -0.00181 0.00000 -0.00004 42 2S -0.00030 0.00735 0.03280 0.00000 0.00067 43 2PX -0.00181 0.03280 0.08485 0.00000 0.00265 44 2PY 0.00000 0.00000 0.00000 0.00048 0.00000 45 2PZ -0.00004 0.00067 0.00265 0.00000 0.00570 46 3S -0.00033 0.00800 0.03283 0.00000 0.00176 47 3PX -0.00120 0.01667 0.01994 0.00000 0.00126 48 3PY 0.00000 0.00000 0.00000 0.00644 0.00000 49 3PZ -0.00006 0.00052 0.00094 0.00000 0.00698 50 4XX -0.00020 0.00333 0.00234 0.00000 0.00024 51 4YY 0.00000 -0.00044 -0.00122 0.00000 -0.00003 52 4ZZ 0.00000 -0.00026 -0.00059 0.00000 0.00002 53 4XY 0.00000 0.00000 0.00000 0.00156 0.00000 54 4XZ -0.00001 0.00012 0.00029 0.00000 0.00127 55 4YZ 0.00000 0.00000 0.00000 0.00005 0.00000 56 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 2S 0.00000 -0.00005 -0.00021 -0.00005 0.00000 58 2PX 0.00000 -0.00021 -0.00053 -0.00010 0.00000 59 2PY 0.00000 -0.00004 -0.00017 -0.00001 0.00000 60 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 61 3S 0.00006 -0.00138 -0.00169 -0.00179 0.00000 62 3PX 0.00014 -0.00234 -0.00082 -0.00094 -0.00003 63 3PY 0.00002 -0.00044 -0.00140 -0.00001 -0.00001 64 3PZ 0.00000 0.00000 0.00000 0.00001 -0.00106 65 4XX 0.00000 0.00003 0.00013 0.00001 0.00000 66 4YY 0.00000 0.00000 -0.00002 0.00000 0.00000 67 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4XY 0.00000 0.00000 0.00003 0.00000 0.00000 69 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00000 0.00011 0.00040 0.00004 0.00000 73 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 74 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 75 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 8 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 77 2S 0.00002 -0.00041 -0.00105 0.00007 0.00008 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 9 H 1S -0.00199 0.03191 0.01547 0.07564 0.00727 82 2S -0.00151 0.01678 0.01053 0.05062 0.00507 83 3PX -0.00004 0.00048 0.00030 0.00105 0.00012 84 3PY -0.00021 0.00246 0.00106 0.00091 0.00044 85 3PZ -0.00002 0.00023 0.00012 0.00048 0.00076 86 10 H 1S 0.00000 -0.00018 -0.00055 -0.00011 -0.00001 87 2S 0.00019 -0.00309 -0.00778 -0.00188 -0.00037 88 3PX 0.00000 0.00001 0.00005 0.00000 0.00001 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3S 0.21334 7 3PX 0.00000 0.04275 8 3PY 0.00000 0.00000 0.04141 9 3PZ 0.00000 0.00000 0.00000 0.13399 10 4XX -0.00133 0.00000 0.00000 0.00000 0.00140 11 4YY -0.00226 0.00000 0.00000 0.00000 -0.00023 12 4ZZ -0.00671 0.00000 0.00000 0.00000 0.00008 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S -0.00032 -0.00052 -0.00103 -0.00003 0.00000 17 2S 0.00829 0.00665 0.01246 0.00038 -0.00022 18 2PX 0.01145 0.00009 0.00584 -0.00074 -0.00096 19 2PY 0.01609 0.01158 0.00018 0.00254 0.00024 20 2PZ 0.00025 -0.00061 0.00230 0.04541 0.00002 21 3S -0.00086 0.00436 0.01271 0.00017 -0.00044 22 3PX 0.00634 0.00120 0.00377 -0.00096 -0.00103 23 3PY 0.00709 0.00773 -0.00049 0.00252 0.00005 24 3PZ -0.00030 -0.00084 0.00225 0.07833 -0.00006 25 4XX -0.00013 -0.00066 0.00050 -0.00003 0.00007 26 4YY 0.00098 0.00067 -0.00113 0.00016 -0.00024 27 4ZZ -0.00063 -0.00033 -0.00031 -0.00008 0.00000 28 4XY 0.00060 -0.00003 0.00002 0.00002 -0.00001 29 4XZ 0.00003 0.00000 0.00003 0.00050 0.00000 30 4YZ 0.00001 -0.00001 0.00000 0.00082 -0.00002 31 3 H 1S -0.00162 -0.00060 -0.00227 -0.00009 -0.00001 32 2S -0.00630 -0.00049 -0.00907 -0.00081 -0.00047 33 3PX 0.00001 -0.00001 0.00002 -0.00001 0.00000 34 3PY 0.00001 0.00001 0.00006 0.00007 0.00000 35 3PZ -0.00001 -0.00001 0.00005 0.00012 0.00000 36 4 H 1S -0.00229 0.00023 0.00039 0.00000 0.00014 37 2S -0.00658 -0.00339 0.00051 -0.00001 0.00118 38 3PX -0.00003 0.00009 0.00006 0.00000 0.00000 39 3PY 0.00003 0.00009 0.00000 0.00000 0.00000 40 3PZ 0.00000 0.00000 0.00000 0.00017 0.00000 41 5 C 1S -0.00033 -0.00120 0.00000 -0.00006 -0.00020 42 2S 0.00800 0.01667 0.00000 0.00052 0.00333 43 2PX 0.03283 0.01994 0.00000 0.00094 0.00234 44 2PY 0.00000 0.00000 0.00644 0.00000 0.00000 45 2PZ 0.00176 0.00126 0.00000 0.00698 0.00024 46 3S 0.00284 0.01703 0.00000 0.00203 0.00396 47 3PX 0.01703 0.00385 0.00000 0.00085 0.00130 48 3PY 0.00000 0.00000 0.00570 0.00000 0.00000 49 3PZ 0.00203 0.00085 0.00000 0.00687 0.00015 50 4XX 0.00396 0.00130 0.00000 0.00015 -0.00004 51 4YY -0.00191 -0.00163 0.00000 -0.00007 -0.00004 52 4ZZ -0.00049 -0.00042 0.00000 -0.00005 -0.00006 53 4XY 0.00000 0.00000 0.00034 0.00000 0.00000 54 4XZ 0.00004 0.00004 0.00000 0.00108 -0.00001 55 4YZ 0.00000 0.00000 0.00001 0.00000 0.00000 56 6 C 1S 0.00003 0.00013 -0.00001 0.00000 0.00000 57 2S -0.00060 -0.00190 0.00004 0.00001 0.00001 58 2PX -0.00348 -0.00510 0.00138 0.00000 0.00004 59 2PY 0.00069 -0.00074 0.00002 0.00000 0.00002 60 2PZ 0.00000 0.00000 0.00000 -0.00081 0.00000 61 3S -0.00237 -0.00477 -0.00177 0.00005 0.00004 62 3PX -0.00712 -0.00376 0.00153 -0.00006 0.00008 63 3PY 0.00130 -0.00145 -0.00036 0.00000 0.00004 64 3PZ 0.00003 0.00000 0.00000 -0.00469 0.00000 65 4XX 0.00041 0.00064 0.00001 0.00000 0.00000 66 4YY -0.00019 -0.00024 0.00000 0.00000 0.00000 67 4ZZ 0.00000 0.00001 -0.00002 0.00000 0.00000 68 4XY 0.00004 0.00003 0.00001 0.00000 0.00000 69 4XZ 0.00000 0.00000 0.00000 0.00004 0.00000 70 4YZ 0.00000 0.00000 0.00000 0.00001 0.00000 71 7 H 1S 0.00009 0.00023 -0.00002 0.00000 0.00000 72 2S 0.00146 0.00272 -0.00003 -0.00005 0.00000 73 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 74 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 75 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 8 H 1S -0.00071 -0.00059 -0.00049 -0.00002 0.00000 77 2S -0.00490 -0.00252 -0.00140 0.00033 -0.00005 78 3PX 0.00000 -0.00001 0.00002 0.00000 0.00000 79 3PY -0.00001 -0.00002 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 9 H 1S 0.03766 0.00722 0.03248 0.00323 -0.00131 82 2S 0.02531 0.00815 0.03025 0.00350 -0.00257 83 3PX 0.00028 0.00022 0.00015 0.00003 0.00000 84 3PY 0.00110 0.00014 -0.00002 0.00011 -0.00006 85 3PZ 0.00010 0.00003 0.00012 0.00085 0.00000 86 10 H 1S -0.00426 -0.00210 0.00035 -0.00036 0.00002 87 2S -0.01617 -0.00764 0.00032 -0.00148 -0.00019 88 3PX 0.00004 0.00012 0.00004 0.00002 0.00000 89 3PY -0.00004 -0.00003 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00001 0.00000 0.00001 0.00000 11 12 13 14 15 11 4YY 0.00123 12 4ZZ 0.00011 0.00090 13 4XY 0.00000 0.00000 0.00113 14 4XZ 0.00000 0.00000 0.00000 0.00068 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00045 16 2 C 1S -0.00008 0.00000 -0.00024 -0.00001 -0.00001 17 2S 0.00075 -0.00047 0.00217 0.00009 0.00005 18 2PX 0.00196 -0.00039 0.00024 0.00002 0.00010 19 2PY -0.00190 -0.00061 0.00187 0.00018 -0.00001 20 2PZ 0.00010 0.00003 0.00017 0.00090 0.00140 21 3S 0.00086 -0.00080 0.00091 0.00004 0.00000 22 3PX 0.00091 -0.00032 -0.00004 0.00001 0.00000 23 3PY -0.00108 -0.00028 0.00003 0.00003 0.00000 24 3PZ 0.00021 -0.00008 0.00003 0.00065 0.00086 25 4XX -0.00025 0.00000 0.00001 0.00000 -0.00002 26 4YY 0.00011 0.00000 -0.00014 0.00001 0.00002 27 4ZZ 0.00000 0.00002 -0.00006 0.00000 0.00000 28 4XY -0.00011 -0.00005 0.00007 0.00000 0.00000 29 4XZ 0.00001 0.00000 0.00000 0.00001 0.00004 30 4YZ 0.00003 0.00000 0.00000 0.00003 0.00002 31 3 H 1S 0.00015 0.00000 -0.00001 0.00000 0.00002 32 2S 0.00123 0.00011 -0.00010 0.00000 0.00008 33 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 4 H 1S -0.00003 0.00000 0.00004 0.00000 0.00000 37 2S -0.00053 0.00005 0.00007 0.00000 0.00000 38 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5 C 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 42 2S -0.00044 -0.00026 0.00000 0.00012 0.00000 43 2PX -0.00122 -0.00059 0.00000 0.00029 0.00000 44 2PY 0.00000 0.00000 0.00156 0.00000 0.00005 45 2PZ -0.00003 0.00002 0.00000 0.00127 0.00000 46 3S -0.00191 -0.00049 0.00000 0.00004 0.00000 47 3PX -0.00163 -0.00042 0.00000 0.00004 0.00000 48 3PY 0.00000 0.00000 0.00034 0.00000 0.00001 49 3PZ -0.00007 -0.00005 0.00000 0.00108 0.00000 50 4XX -0.00004 -0.00006 0.00000 -0.00001 0.00000 51 4YY 0.00003 0.00001 0.00000 0.00000 0.00000 52 4ZZ 0.00001 0.00001 0.00000 0.00000 0.00000 53 4XY 0.00000 0.00000 -0.00020 0.00000 -0.00001 54 4XZ 0.00000 0.00000 0.00000 -0.00012 0.00000 55 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 56 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 2S 0.00000 0.00000 0.00001 0.00000 0.00000 58 2PX 0.00001 0.00000 0.00005 0.00000 0.00000 59 2PY 0.00000 0.00000 0.00001 0.00000 0.00000 60 2PZ 0.00000 0.00000 0.00000 0.00002 0.00000 61 3S 0.00006 0.00003 0.00015 0.00000 0.00000 62 3PX 0.00014 0.00002 0.00018 0.00000 0.00000 63 3PY 0.00003 -0.00001 0.00000 0.00000 0.00000 64 3PZ 0.00000 0.00000 0.00000 0.00028 -0.00002 65 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 66 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 67 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 69 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00000 0.00000 0.00000 0.00000 0.00000 73 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 74 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 75 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00006 0.00001 -0.00004 0.00000 0.00000 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 9 H 1S 0.00261 -0.00071 0.00186 0.00012 0.00068 82 2S 0.00351 -0.00052 0.00048 0.00003 0.00014 83 3PX -0.00001 -0.00001 -0.00002 0.00000 0.00001 84 3PY 0.00003 -0.00007 0.00002 0.00001 0.00002 85 3PZ -0.00002 0.00000 0.00001 0.00001 -0.00005 86 10 H 1S 0.00000 0.00000 0.00006 0.00001 0.00000 87 2S 0.00022 0.00006 0.00030 0.00003 0.00002 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 2 C 1S 2.05376 17 2S -0.01431 0.32588 18 2PX 0.00000 0.00000 0.40905 19 2PY 0.00000 0.00000 0.00000 0.40488 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.33769 21 3S -0.02978 0.21610 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.08292 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.08429 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.13126 25 4XX -0.00128 -0.00344 0.00000 0.00000 0.00000 26 4YY -0.00125 -0.00409 0.00000 0.00000 0.00000 27 4ZZ -0.00093 -0.01113 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 H 1S -0.00205 0.03316 0.01162 0.07572 0.00997 32 2S -0.00162 0.02014 0.00788 0.04800 0.00566 33 3PX -0.00003 0.00037 0.00049 0.00067 0.00012 34 3PY -0.00022 0.00254 0.00077 0.00099 0.00065 35 3PZ -0.00003 0.00034 0.00011 0.00066 0.00063 36 4 H 1S -0.00208 0.03370 0.09416 0.00054 0.00295 37 2S -0.00171 0.02151 0.05976 0.00045 0.00210 38 3PX -0.00027 0.00312 0.00249 0.00005 0.00025 39 3PY 0.00000 0.00001 0.00003 0.00108 0.00000 40 3PZ -0.00001 0.00010 0.00023 0.00000 0.00106 41 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 2S 0.00000 -0.00005 -0.00021 -0.00004 0.00000 43 2PX 0.00000 -0.00021 -0.00053 -0.00017 0.00000 44 2PY 0.00000 -0.00005 -0.00010 -0.00001 0.00000 45 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 46 3S 0.00003 -0.00060 -0.00348 0.00069 0.00000 47 3PX 0.00013 -0.00190 -0.00510 -0.00074 0.00000 48 3PY -0.00001 0.00004 0.00138 0.00002 0.00000 49 3PZ 0.00000 0.00001 0.00000 0.00000 -0.00081 50 4XX 0.00000 0.00001 0.00004 0.00002 0.00000 51 4YY 0.00000 0.00000 0.00001 0.00000 0.00000 52 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 4XY 0.00000 0.00001 0.00005 0.00001 0.00000 54 4XZ 0.00000 0.00000 0.00000 0.00000 0.00002 55 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 2S 0.00000 0.00000 0.00000 0.00000 0.00000 58 2PX 0.00000 0.00000 -0.00002 0.00000 0.00000 59 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 61 3S 0.00001 -0.00020 -0.00072 0.00000 -0.00003 62 3PX 0.00002 -0.00034 -0.00033 0.00000 0.00004 63 3PY 0.00000 0.00000 0.00000 -0.00005 0.00000 64 3PZ 0.00000 -0.00002 0.00000 0.00000 -0.00056 65 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 66 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 67 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 69 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00000 0.00000 0.00001 0.00000 0.00000 73 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 74 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 75 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00009 0.00041 -0.00004 0.00010 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 9 H 1S 0.00000 -0.00028 -0.00003 -0.00072 -0.00005 82 2S 0.00028 -0.00435 -0.00027 -0.00984 -0.00054 83 3PX 0.00000 0.00000 0.00000 0.00001 0.00000 84 3PY 0.00000 0.00001 0.00001 0.00009 0.00001 85 3PZ 0.00000 0.00000 0.00000 0.00002 0.00001 86 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00013 0.00033 0.00013 -0.00003 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3S 0.23602 22 3PX 0.00000 0.05549 23 3PY 0.00000 0.00000 0.05836 24 3PZ 0.00000 0.00000 0.00000 0.16400 25 4XX -0.00222 0.00000 0.00000 0.00000 0.00125 26 4YY -0.00264 0.00000 0.00000 0.00000 -0.00022 27 4ZZ -0.00739 0.00000 0.00000 0.00000 0.00011 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 H 1S 0.03936 0.00477 0.03753 0.00480 -0.00137 32 2S 0.02485 0.00577 0.03624 0.00338 -0.00299 33 3PX 0.00017 0.00037 0.00012 0.00004 0.00000 34 3PY 0.00128 0.00009 -0.00001 0.00017 -0.00007 35 3PZ 0.00017 0.00003 0.00016 0.00088 0.00000 36 4 H 1S 0.03404 0.04698 -0.00005 0.00117 0.00426 37 2S 0.01814 0.04528 0.00010 0.00151 0.00443 38 3PX 0.00146 0.00011 0.00000 0.00006 0.00007 39 3PY 0.00001 0.00000 0.00055 0.00000 0.00000 40 3PZ 0.00004 0.00007 0.00000 0.00109 0.00000 41 5 C 1S 0.00006 0.00014 0.00002 0.00000 0.00000 42 2S -0.00138 -0.00234 -0.00044 0.00000 0.00003 43 2PX -0.00169 -0.00082 -0.00140 0.00000 0.00013 44 2PY -0.00179 -0.00094 -0.00001 0.00001 0.00001 45 2PZ 0.00000 -0.00003 -0.00001 -0.00106 0.00000 46 3S -0.00237 -0.00712 0.00130 0.00003 0.00041 47 3PX -0.00477 -0.00376 -0.00145 0.00000 0.00064 48 3PY -0.00177 0.00153 -0.00036 0.00000 0.00001 49 3PZ 0.00005 -0.00006 0.00000 -0.00469 0.00000 50 4XX 0.00004 0.00008 0.00004 0.00000 0.00000 51 4YY 0.00006 0.00014 0.00003 0.00000 0.00000 52 4ZZ 0.00003 0.00002 -0.00001 0.00000 0.00000 53 4XY 0.00015 0.00018 0.00000 0.00000 0.00000 54 4XZ 0.00000 0.00000 0.00000 0.00028 0.00000 55 4YZ 0.00000 0.00000 0.00000 -0.00002 0.00000 56 6 C 1S 0.00001 0.00002 0.00000 0.00000 0.00000 57 2S -0.00020 -0.00034 0.00000 -0.00002 0.00000 58 2PX -0.00072 -0.00033 0.00000 0.00000 0.00000 59 2PY 0.00000 0.00000 -0.00005 0.00000 0.00000 60 2PZ -0.00003 0.00004 0.00000 -0.00056 0.00000 61 3S -0.00184 -0.00277 0.00000 -0.00017 -0.00001 62 3PX -0.00277 0.00011 0.00000 0.00022 -0.00001 63 3PY 0.00000 0.00000 -0.00032 0.00000 0.00000 64 3PZ -0.00017 0.00022 0.00000 -0.00418 0.00000 65 4XX -0.00001 -0.00001 0.00000 0.00000 0.00000 66 4YY 0.00001 0.00001 0.00000 0.00000 0.00000 67 4ZZ 0.00000 0.00001 0.00000 0.00000 0.00000 68 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 69 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00007 0.00005 0.00000 0.00000 0.00000 73 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 74 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 75 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 8 H 1S 0.00009 0.00031 -0.00017 0.00002 0.00000 77 2S 0.00155 0.00281 -0.00052 0.00066 -0.00004 78 3PX 0.00000 0.00001 0.00001 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 81 9 H 1S -0.00405 -0.00032 -0.00331 -0.00014 -0.00002 82 2S -0.01454 -0.00063 -0.01276 -0.00036 -0.00050 83 3PX 0.00002 -0.00002 0.00005 0.00000 0.00000 84 3PY 0.00002 0.00002 0.00013 0.00006 0.00000 85 3PZ -0.00001 -0.00001 0.00006 0.00015 0.00000 86 10 H 1S 0.00012 0.00012 0.00010 -0.00003 0.00000 87 2S 0.00182 0.00180 0.00102 -0.00028 -0.00002 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00121 27 4ZZ 0.00013 0.00091 28 4XY 0.00000 0.00000 0.00081 29 4XZ 0.00000 0.00000 0.00000 0.00032 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00048 31 3 H 1S 0.00243 -0.00067 0.00136 0.00011 0.00089 32 2S 0.00326 -0.00032 0.00031 0.00002 0.00018 33 3PX -0.00002 -0.00001 -0.00003 -0.00001 0.00000 34 3PY 0.00003 -0.00007 0.00001 0.00001 0.00002 35 3PZ -0.00002 0.00000 0.00001 0.00001 -0.00005 36 4 H 1S -0.00131 -0.00075 0.00007 0.00034 -0.00001 37 2S -0.00339 -0.00087 0.00001 0.00007 0.00000 38 3PX -0.00005 -0.00007 0.00000 0.00001 0.00000 39 3PY 0.00000 0.00000 -0.00007 0.00000 -0.00001 40 3PZ 0.00000 0.00001 0.00000 -0.00006 0.00000 41 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 2S 0.00000 0.00000 0.00000 0.00000 0.00000 43 2PX -0.00002 0.00000 0.00003 0.00000 0.00000 44 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 3S -0.00019 0.00000 0.00004 0.00000 0.00000 47 3PX -0.00024 0.00001 0.00003 0.00000 0.00000 48 3PY 0.00000 -0.00002 0.00001 0.00000 0.00000 49 3PZ 0.00000 0.00000 0.00000 0.00004 0.00001 50 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 51 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 52 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 54 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 2S 0.00000 0.00000 0.00000 0.00000 0.00000 58 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 3S 0.00001 0.00000 0.00000 0.00000 0.00000 62 3PX 0.00001 0.00001 0.00000 0.00000 0.00000 63 3PY 0.00000 0.00000 -0.00001 0.00000 0.00000 64 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 66 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 67 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 69 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00000 0.00000 0.00000 0.00000 0.00000 73 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 74 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 75 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00001 0.00000 0.00000 0.00000 0.00000 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 9 H 1S 0.00019 0.00000 -0.00001 0.00000 0.00002 82 2S 0.00130 0.00016 -0.00009 0.00000 0.00008 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00001 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00000 0.00000 0.00000 0.00000 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 3 H 1S 0.21744 32 2S 0.11296 0.15243 33 3PX 0.00000 0.00000 0.00017 34 3PY 0.00000 0.00000 0.00000 0.00045 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.00023 36 4 H 1S -0.00050 -0.00836 0.00005 0.00000 0.00000 37 2S -0.00842 -0.02703 0.00021 -0.00010 -0.00001 38 3PX 0.00001 -0.00009 0.00000 0.00000 0.00000 39 3PY 0.00003 0.00017 0.00000 0.00000 0.00000 40 3PZ 0.00001 0.00002 0.00000 0.00000 0.00000 41 5 C 1S 0.00000 0.00002 0.00000 0.00000 0.00000 42 2S 0.00000 -0.00041 0.00000 0.00000 0.00000 43 2PX -0.00001 -0.00105 0.00000 0.00000 0.00000 44 2PY 0.00000 0.00007 0.00000 0.00000 0.00000 45 2PZ 0.00000 0.00008 0.00000 0.00000 0.00000 46 3S -0.00071 -0.00490 0.00000 -0.00001 0.00000 47 3PX -0.00059 -0.00252 -0.00001 -0.00002 0.00000 48 3PY -0.00049 -0.00140 0.00002 0.00000 0.00000 49 3PZ -0.00002 0.00033 0.00000 0.00000 0.00000 50 4XX 0.00000 -0.00005 0.00000 0.00000 0.00000 51 4YY 0.00000 0.00006 0.00000 0.00000 0.00000 52 4ZZ 0.00000 0.00001 0.00000 0.00000 0.00000 53 4XY 0.00000 -0.00004 0.00000 0.00000 0.00000 54 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 2S 0.00000 0.00009 0.00000 0.00000 0.00000 58 2PX 0.00000 0.00041 0.00000 0.00000 0.00000 59 2PY 0.00000 -0.00004 0.00000 0.00000 0.00000 60 2PZ 0.00000 0.00010 0.00000 0.00000 0.00000 61 3S 0.00009 0.00155 0.00000 0.00000 0.00000 62 3PX 0.00031 0.00281 0.00001 0.00000 0.00000 63 3PY -0.00017 -0.00052 0.00001 0.00000 0.00000 64 3PZ 0.00002 0.00066 0.00000 0.00000 -0.00001 65 4XX 0.00000 -0.00004 0.00000 0.00000 0.00000 66 4YY 0.00000 0.00001 0.00000 0.00000 0.00000 67 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 69 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00000 -0.00012 0.00000 0.00000 0.00000 73 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 74 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 75 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 8 H 1S 0.00000 0.00013 0.00000 0.00000 0.00000 77 2S 0.00013 0.00181 0.00002 0.00000 0.00001 78 3PX 0.00000 0.00002 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00001 0.00000 0.00000 0.00000 81 9 H 1S 0.00000 0.00047 0.00000 0.00000 0.00000 82 2S 0.00044 0.00529 0.00000 0.00000 0.00000 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00009 0.00000 0.00000 0.00000 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 4 H 1S 0.21822 37 2S 0.11391 0.15111 38 3PX 0.00000 0.00000 0.00052 39 3PY 0.00000 0.00000 0.00000 0.00013 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00021 41 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 2S 0.00000 0.00011 0.00000 0.00000 0.00000 43 2PX 0.00000 0.00040 0.00000 0.00000 0.00000 44 2PY 0.00000 0.00004 0.00000 0.00000 0.00000 45 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 3S 0.00009 0.00146 0.00000 0.00000 0.00000 47 3PX 0.00023 0.00272 0.00000 0.00000 0.00000 48 3PY -0.00002 -0.00003 0.00000 0.00000 0.00000 49 3PZ 0.00000 -0.00005 0.00000 0.00000 0.00000 50 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 51 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 52 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 54 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 2S 0.00000 0.00000 0.00000 0.00000 0.00000 58 2PX 0.00000 0.00001 0.00000 0.00000 0.00000 59 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 3S 0.00000 0.00007 0.00000 0.00000 0.00000 62 3PX 0.00000 0.00005 0.00000 0.00000 0.00000 63 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 64 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 66 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 67 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 69 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00000 0.00000 0.00000 0.00000 0.00000 73 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 74 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 75 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00012 0.00000 0.00000 0.00000 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 9 H 1S -0.00002 -0.00130 0.00000 0.00000 0.00000 82 2S -0.00125 -0.00610 -0.00002 -0.00003 0.00000 83 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 84 3PY 0.00000 -0.00004 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 -0.00018 0.00000 0.00000 0.00000 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 5 C 1S 2.05307 42 2S -0.01440 0.33276 43 2PX 0.00000 0.00000 0.40700 44 2PY 0.00000 0.00000 0.00000 0.41698 45 2PZ 0.00000 0.00000 0.00000 0.00000 0.33209 46 3S -0.02860 0.20307 0.00000 0.00000 0.00000 47 3PX 0.00000 0.00000 0.07007 0.00000 0.00000 48 3PY 0.00000 0.00000 0.00000 0.06534 0.00000 49 3PZ 0.00000 0.00000 0.00000 0.00000 0.11804 50 4XX -0.00130 -0.00302 0.00000 0.00000 0.00000 51 4YY -0.00126 -0.00377 0.00000 0.00000 0.00000 52 4ZZ -0.00092 -0.01096 0.00000 0.00000 0.00000 53 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 54 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 6 C 1S 0.00000 -0.00081 -0.00134 -0.00243 -0.00006 57 2S -0.00080 0.01459 0.01711 0.03135 0.00085 58 2PX -0.00143 0.01889 0.00442 0.03788 -0.00051 59 2PY -0.00230 0.03063 0.03589 0.02601 0.00507 60 2PZ -0.00006 0.00088 -0.00031 0.00494 0.03076 61 3S -0.00072 0.01390 0.01262 0.02834 0.00065 62 3PX -0.00084 0.01039 -0.00219 0.01320 -0.00065 63 3PY -0.00139 0.01487 0.01337 0.00040 0.00276 64 3PZ -0.00004 0.00044 -0.00040 0.00273 0.04750 65 4XX 0.00001 -0.00028 -0.00092 0.00025 0.00001 66 4YY -0.00008 0.00078 0.00197 -0.00191 0.00009 67 4ZZ 0.00001 -0.00050 -0.00043 -0.00076 0.00003 68 4XY -0.00023 0.00217 0.00032 0.00211 0.00018 69 4XZ -0.00001 0.00009 0.00002 0.00023 0.00082 70 4YZ -0.00001 0.00005 0.00009 0.00001 0.00143 71 7 H 1S 0.00000 -0.00024 -0.00056 -0.00015 0.00000 72 2S 0.00023 -0.00346 -0.00736 -0.00145 0.00000 73 3PX 0.00000 0.00001 0.00004 0.00003 0.00000 74 3PY 0.00000 0.00001 0.00003 0.00001 0.00000 75 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 76 8 H 1S 0.00000 -0.00023 -0.00003 -0.00066 -0.00004 77 2S 0.00021 -0.00379 0.00014 -0.00901 -0.00067 78 3PX 0.00000 0.00000 0.00000 0.00001 0.00000 79 3PY 0.00000 0.00001 0.00001 0.00007 0.00002 80 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 81 9 H 1S 0.00000 -0.00018 -0.00055 -0.00011 -0.00001 82 2S 0.00019 -0.00309 -0.00778 -0.00188 -0.00037 83 3PX 0.00000 0.00001 0.00005 0.00000 0.00001 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 10 H 1S -0.00199 0.03191 0.01547 0.07564 0.00727 87 2S -0.00151 0.01678 0.01053 0.05062 0.00507 88 3PX -0.00004 0.00048 0.00030 0.00105 0.00012 89 3PY -0.00021 0.00246 0.00106 0.00091 0.00044 90 3PZ -0.00002 0.00023 0.00012 0.00048 0.00076 46 47 48 49 50 46 3S 0.21334 47 3PX 0.00000 0.04275 48 3PY 0.00000 0.00000 0.04141 49 3PZ 0.00000 0.00000 0.00000 0.13399 50 4XX -0.00133 0.00000 0.00000 0.00000 0.00140 51 4YY -0.00226 0.00000 0.00000 0.00000 -0.00023 52 4ZZ -0.00671 0.00000 0.00000 0.00000 0.00008 53 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 54 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 6 C 1S -0.00032 -0.00052 -0.00103 -0.00003 0.00000 57 2S 0.00829 0.00665 0.01246 0.00038 -0.00022 58 2PX 0.01145 0.00009 0.00584 -0.00074 -0.00096 59 2PY 0.01609 0.01159 0.00018 0.00254 0.00024 60 2PZ 0.00025 -0.00061 0.00230 0.04541 0.00002 61 3S -0.00086 0.00436 0.01271 0.00017 -0.00044 62 3PX 0.00634 0.00120 0.00377 -0.00096 -0.00103 63 3PY 0.00709 0.00773 -0.00049 0.00252 0.00005 64 3PZ -0.00030 -0.00084 0.00225 0.07833 -0.00006 65 4XX -0.00013 -0.00066 0.00050 -0.00003 0.00007 66 4YY 0.00098 0.00067 -0.00113 0.00016 -0.00024 67 4ZZ -0.00063 -0.00033 -0.00031 -0.00008 0.00000 68 4XY 0.00060 -0.00003 0.00002 0.00002 -0.00001 69 4XZ 0.00003 0.00000 0.00003 0.00050 0.00000 70 4YZ 0.00001 -0.00001 0.00000 0.00082 -0.00002 71 7 H 1S -0.00229 0.00023 0.00039 0.00000 0.00014 72 2S -0.00658 -0.00339 0.00051 -0.00001 0.00118 73 3PX -0.00003 0.00009 0.00006 0.00000 0.00000 74 3PY 0.00003 0.00009 0.00000 0.00000 0.00000 75 3PZ 0.00000 0.00000 0.00000 0.00017 0.00000 76 8 H 1S -0.00162 -0.00060 -0.00227 -0.00009 -0.00001 77 2S -0.00630 -0.00049 -0.00907 -0.00081 -0.00047 78 3PX 0.00001 -0.00001 0.00002 -0.00001 0.00000 79 3PY 0.00001 0.00001 0.00006 0.00007 0.00000 80 3PZ -0.00001 -0.00001 0.00005 0.00012 0.00000 81 9 H 1S -0.00426 -0.00210 0.00035 -0.00036 0.00002 82 2S -0.01617 -0.00764 0.00032 -0.00148 -0.00019 83 3PX 0.00004 0.00012 0.00004 0.00002 0.00000 84 3PY -0.00004 -0.00003 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00001 0.00000 0.00001 0.00000 86 10 H 1S 0.03766 0.00722 0.03248 0.00323 -0.00131 87 2S 0.02531 0.00815 0.03025 0.00350 -0.00257 88 3PX 0.00028 0.00022 0.00015 0.00003 0.00000 89 3PY 0.00110 0.00014 -0.00002 0.00011 -0.00006 90 3PZ 0.00010 0.00003 0.00012 0.00085 0.00000 51 52 53 54 55 51 4YY 0.00123 52 4ZZ 0.00011 0.00090 53 4XY 0.00000 0.00000 0.00113 54 4XZ 0.00000 0.00000 0.00000 0.00068 55 4YZ 0.00000 0.00000 0.00000 0.00000 0.00045 56 6 C 1S -0.00008 0.00000 -0.00024 -0.00001 -0.00001 57 2S 0.00075 -0.00047 0.00217 0.00009 0.00005 58 2PX 0.00196 -0.00039 0.00024 0.00002 0.00010 59 2PY -0.00190 -0.00061 0.00187 0.00018 -0.00001 60 2PZ 0.00010 0.00003 0.00017 0.00090 0.00140 61 3S 0.00086 -0.00080 0.00091 0.00004 0.00000 62 3PX 0.00091 -0.00032 -0.00004 0.00001 0.00000 63 3PY -0.00108 -0.00028 0.00003 0.00003 0.00000 64 3PZ 0.00021 -0.00008 0.00003 0.00065 0.00086 65 4XX -0.00025 0.00000 0.00001 0.00000 -0.00002 66 4YY 0.00011 0.00000 -0.00014 0.00001 0.00002 67 4ZZ 0.00000 0.00002 -0.00006 0.00000 0.00000 68 4XY -0.00011 -0.00005 0.00007 0.00000 0.00000 69 4XZ 0.00001 0.00000 0.00000 0.00001 0.00004 70 4YZ 0.00003 0.00000 0.00000 0.00003 0.00002 71 7 H 1S -0.00003 0.00000 0.00004 0.00000 0.00000 72 2S -0.00053 0.00005 0.00007 0.00000 0.00000 73 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 74 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 75 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 8 H 1S 0.00015 0.00000 -0.00001 0.00000 0.00002 77 2S 0.00123 0.00011 -0.00010 0.00000 0.00008 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 9 H 1S 0.00000 0.00000 0.00006 0.00001 0.00000 82 2S 0.00022 0.00006 0.00030 0.00003 0.00002 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 10 H 1S 0.00261 -0.00071 0.00186 0.00012 0.00068 87 2S 0.00351 -0.00052 0.00048 0.00003 0.00014 88 3PX -0.00001 -0.00001 -0.00002 0.00000 0.00001 89 3PY 0.00003 -0.00007 0.00002 0.00001 0.00002 90 3PZ -0.00002 0.00000 0.00001 0.00001 -0.00005 56 57 58 59 60 56 6 C 1S 2.05376 57 2S -0.01431 0.32588 58 2PX 0.00000 0.00000 0.40905 59 2PY 0.00000 0.00000 0.00000 0.40488 60 2PZ 0.00000 0.00000 0.00000 0.00000 0.33769 61 3S -0.02978 0.21610 0.00000 0.00000 0.00000 62 3PX 0.00000 0.00000 0.08292 0.00000 0.00000 63 3PY 0.00000 0.00000 0.00000 0.08429 0.00000 64 3PZ 0.00000 0.00000 0.00000 0.00000 0.13126 65 4XX -0.00128 -0.00344 0.00000 0.00000 0.00000 66 4YY -0.00125 -0.00409 0.00000 0.00000 0.00000 67 4ZZ -0.00093 -0.01113 0.00000 0.00000 0.00000 68 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 69 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 7 H 1S -0.00208 0.03370 0.09416 0.00054 0.00296 72 2S -0.00171 0.02151 0.05976 0.00045 0.00210 73 3PX -0.00027 0.00312 0.00249 0.00005 0.00025 74 3PY 0.00000 0.00001 0.00003 0.00108 0.00000 75 3PZ -0.00001 0.00010 0.00023 0.00000 0.00106 76 8 H 1S -0.00205 0.03316 0.01162 0.07572 0.00997 77 2S -0.00162 0.02014 0.00788 0.04800 0.00566 78 3PX -0.00003 0.00037 0.00049 0.00067 0.00012 79 3PY -0.00022 0.00254 0.00077 0.00099 0.00065 80 3PZ -0.00003 0.00034 0.00011 0.00066 0.00063 81 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 82 2S 0.00000 0.00013 0.00033 0.00013 -0.00003 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 10 H 1S 0.00000 -0.00028 -0.00003 -0.00072 -0.00005 87 2S 0.00028 -0.00435 -0.00027 -0.00984 -0.00054 88 3PX 0.00000 0.00000 0.00000 0.00001 0.00000 89 3PY 0.00000 0.00001 0.00001 0.00009 0.00001 90 3PZ 0.00000 0.00000 0.00000 0.00002 0.00001 61 62 63 64 65 61 3S 0.23602 62 3PX 0.00000 0.05549 63 3PY 0.00000 0.00000 0.05836 64 3PZ 0.00000 0.00000 0.00000 0.16400 65 4XX -0.00222 0.00000 0.00000 0.00000 0.00125 66 4YY -0.00264 0.00000 0.00000 0.00000 -0.00022 67 4ZZ -0.00739 0.00000 0.00000 0.00000 0.00011 68 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 69 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 7 H 1S 0.03404 0.04698 -0.00005 0.00117 0.00426 72 2S 0.01814 0.04528 0.00010 0.00151 0.00443 73 3PX 0.00146 0.00011 0.00000 0.00006 0.00007 74 3PY 0.00001 0.00000 0.00055 0.00000 0.00000 75 3PZ 0.00004 0.00007 0.00000 0.00109 0.00000 76 8 H 1S 0.03936 0.00477 0.03753 0.00480 -0.00137 77 2S 0.02485 0.00577 0.03624 0.00338 -0.00299 78 3PX 0.00017 0.00037 0.00012 0.00004 0.00000 79 3PY 0.00128 0.00009 -0.00001 0.00017 -0.00007 80 3PZ 0.00017 0.00003 0.00016 0.00088 0.00000 81 9 H 1S 0.00012 0.00012 0.00010 -0.00003 0.00000 82 2S 0.00182 0.00180 0.00102 -0.00028 -0.00002 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 10 H 1S -0.00405 -0.00032 -0.00331 -0.00014 -0.00002 87 2S -0.01454 -0.00063 -0.01276 -0.00036 -0.00050 88 3PX 0.00002 -0.00002 0.00005 0.00000 0.00000 89 3PY 0.00002 0.00002 0.00013 0.00006 0.00000 90 3PZ -0.00001 -0.00001 0.00006 0.00015 0.00000 66 67 68 69 70 66 4YY 0.00121 67 4ZZ 0.00013 0.00091 68 4XY 0.00000 0.00000 0.00081 69 4XZ 0.00000 0.00000 0.00000 0.00032 70 4YZ 0.00000 0.00000 0.00000 0.00000 0.00048 71 7 H 1S -0.00131 -0.00075 0.00007 0.00034 -0.00001 72 2S -0.00339 -0.00087 0.00001 0.00007 0.00000 73 3PX -0.00005 -0.00007 0.00000 0.00001 0.00000 74 3PY 0.00000 0.00000 -0.00007 0.00000 -0.00001 75 3PZ 0.00000 0.00001 0.00000 -0.00006 0.00000 76 8 H 1S 0.00243 -0.00067 0.00136 0.00011 0.00089 77 2S 0.00326 -0.00032 0.00031 0.00002 0.00018 78 3PX -0.00002 -0.00001 -0.00003 -0.00001 0.00000 79 3PY 0.00003 -0.00007 0.00001 0.00001 0.00002 80 3PZ -0.00002 0.00000 0.00001 0.00001 -0.00005 81 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 82 2S 0.00000 0.00000 0.00000 0.00000 0.00000 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 10 H 1S 0.00019 0.00000 -0.00001 0.00000 0.00002 87 2S 0.00130 0.00016 -0.00009 0.00000 0.00008 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00001 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 71 7 H 1S 0.21822 72 2S 0.11391 0.15112 73 3PX 0.00000 0.00000 0.00052 74 3PY 0.00000 0.00000 0.00000 0.00013 75 3PZ 0.00000 0.00000 0.00000 0.00000 0.00021 76 8 H 1S -0.00050 -0.00842 0.00001 0.00003 0.00001 77 2S -0.00836 -0.02703 -0.00009 0.00017 0.00002 78 3PX 0.00005 0.00021 0.00000 0.00000 0.00000 79 3PY 0.00000 -0.00010 0.00000 0.00000 0.00000 80 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 81 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 82 2S 0.00000 -0.00018 0.00000 0.00000 0.00000 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 10 H 1S -0.00002 -0.00130 0.00000 0.00000 0.00000 87 2S -0.00125 -0.00610 -0.00002 -0.00003 0.00000 88 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 89 3PY 0.00000 -0.00004 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 8 H 1S 0.21744 77 2S 0.11296 0.15243 78 3PX 0.00000 0.00000 0.00017 79 3PY 0.00000 0.00000 0.00000 0.00045 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00023 81 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 82 2S 0.00000 0.00009 0.00000 0.00000 0.00000 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 10 H 1S 0.00000 0.00047 0.00000 0.00000 0.00000 87 2S 0.00044 0.00529 0.00000 0.00000 0.00000 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 81 9 H 1S 0.22140 82 2S 0.12106 0.17136 83 3PX 0.00000 0.00000 0.00019 84 3PY 0.00000 0.00000 0.00000 0.00044 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00022 86 10 H 1S -0.00001 -0.00071 0.00000 0.00000 0.00000 87 2S -0.00071 -0.00296 -0.00005 0.00000 -0.00001 88 3PX 0.00000 -0.00005 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 86 87 88 89 90 86 10 H 1S 0.22140 87 2S 0.12106 0.17136 88 3PX 0.00000 0.00000 0.00019 89 3PY 0.00000 0.00000 0.00000 0.00044 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00022 Gross orbital populations: 1 1 1 C 1S 1.99185 2 2S 0.71440 3 2PX 0.73645 4 2PY 0.74598 5 2PZ 0.57108 6 3S 0.50407 7 3PX 0.18451 8 3PY 0.20869 9 3PZ 0.40043 10 4XX 0.00090 11 4YY -0.00249 12 4ZZ -0.02332 13 4XY 0.01091 14 4XZ 0.00585 15 4YZ 0.00386 16 2 C 1S 1.99177 17 2S 0.70952 18 2PX 0.73779 19 2PY 0.73219 20 2PZ 0.57667 21 3S 0.56737 22 3PX 0.25983 23 3PY 0.24485 24 3PZ 0.42958 25 4XX -0.00233 26 4YY -0.00359 27 4ZZ -0.02391 28 4XY 0.00753 29 4XZ 0.00263 30 4YZ 0.00407 31 3 H 1S 0.53273 32 2S 0.35482 33 3PX 0.00276 34 3PY 0.00678 35 3PZ 0.00332 36 4 H 1S 0.53392 37 2S 0.35327 38 3PX 0.00787 39 3PY 0.00207 40 3PZ 0.00294 41 5 C 1S 1.99185 42 2S 0.71440 43 2PX 0.73645 44 2PY 0.74598 45 2PZ 0.57108 46 3S 0.50407 47 3PX 0.18451 48 3PY 0.20869 49 3PZ 0.40043 50 4XX 0.00090 51 4YY -0.00249 52 4ZZ -0.02332 53 4XY 0.01091 54 4XZ 0.00585 55 4YZ 0.00386 56 6 C 1S 1.99177 57 2S 0.70952 58 2PX 0.73779 59 2PY 0.73219 60 2PZ 0.57667 61 3S 0.56737 62 3PX 0.25983 63 3PY 0.24485 64 3PZ 0.42958 65 4XX -0.00233 66 4YY -0.00359 67 4ZZ -0.02391 68 4XY 0.00753 69 4XZ 0.00263 70 4YZ 0.00407 71 7 H 1S 0.53392 72 2S 0.35327 73 3PX 0.00787 74 3PY 0.00207 75 3PZ 0.00294 76 8 H 1S 0.53273 77 2S 0.35482 78 3PX 0.00276 79 3PY 0.00678 80 3PZ 0.00332 81 9 H 1S 0.53755 82 2S 0.36211 83 3PX 0.00303 84 3PY 0.00662 85 3PZ 0.00308 86 10 H 1S 0.53755 87 2S 0.36211 88 3PX 0.00303 89 3PY 0.00662 90 3PZ 0.00308 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.743092 0.659376 -0.033873 -0.022646 0.429988 -0.044723 2 C 0.659376 4.922381 0.379735 0.372760 -0.044723 -0.016055 3 H -0.033873 0.379735 0.596638 -0.044012 -0.011678 0.005285 4 H -0.022646 0.372760 -0.044012 0.598009 0.004921 0.000122 5 C 0.429988 -0.044723 -0.011678 0.004921 4.743092 0.659376 6 C -0.044723 -0.016055 0.005285 0.000122 0.659376 4.922380 7 H 0.004921 0.000122 -0.000125 0.000002 -0.022646 0.372759 8 H -0.011678 0.005285 0.002140 -0.000125 -0.033873 0.379735 9 H 0.373039 -0.050113 0.006195 -0.008776 -0.044326 0.005196 10 H -0.044326 0.005196 0.000098 -0.000182 0.373039 -0.050113 7 8 9 10 1 C 0.004921 -0.011678 0.373039 -0.044326 2 C 0.000122 0.005285 -0.050113 0.005196 3 H -0.000125 0.002140 0.006195 0.000098 4 H 0.000002 -0.000125 -0.008776 -0.000182 5 C -0.022646 -0.033873 -0.044326 0.373039 6 C 0.372759 0.379735 0.005196 -0.050113 7 H 0.598009 -0.044012 -0.000182 -0.008776 8 H -0.044012 0.596638 0.000098 0.006195 9 H -0.000182 0.000098 0.635748 -0.004492 10 H -0.008776 0.006195 -0.004492 0.635748 Mulliken charges: 1 1 C -0.053170 2 C -0.233965 3 H 0.099596 4 H 0.099927 5 C -0.053170 6 C -0.233965 7 H 0.099927 8 H 0.099596 9 H 0.087612 10 H 0.087612 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034442 2 C -0.034442 5 C 0.034442 6 C -0.034442 Electronic spatial extent (au): = 306.5127 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1170 Z= 0.0000 Tot= 0.1170 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.9652 YY= -22.8334 ZZ= -27.3704 XY= 0.0000 XZ= -0.6442 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4244 YY= 1.5563 ZZ= -2.9807 XY= 0.0000 XZ= -0.6442 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.6207 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.3670 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.1209 YYZ= 0.0000 XYZ= -1.5360 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -264.4072 YYYY= -93.3521 ZZZZ= -32.7908 XXXY= 0.0000 XXXZ= -5.1615 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -0.3869 ZZZY= 0.0000 XXYY= -63.4863 XXZZ= -58.4104 YYZZ= -22.0473 XXYZ= 0.0000 YYXZ= -0.2534 ZZXY= 0.0000 N-N= 1.046607689386D+02 E-N=-5.698144500491D+02 KE= 1.544102448860D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.192271 15.876978 2 O -10.191954 15.883916 3 O -10.182466 15.880636 4 O -10.182463 15.880445 5 O -0.799589 1.529614 6 O -0.724244 1.591536 7 O -0.615498 1.373380 8 O -0.526801 1.282066 9 O -0.485773 0.953992 10 O -0.432728 1.281385 11 O -0.420278 1.131390 12 O -0.365390 1.186687 13 O -0.345340 1.202315 14 O -0.306931 1.028799 15 O -0.231848 1.121984 16 V -0.023765 1.234263 17 V 0.076751 1.368336 18 V 0.109679 0.942136 19 V 0.126396 0.987540 20 V 0.150891 0.964976 21 V 0.178937 1.095581 22 V 0.191555 1.322471 23 V 0.212808 0.999651 24 V 0.313111 1.256210 25 V 0.338112 1.448608 26 V 0.405294 1.363935 27 V 0.471809 1.520506 28 V 0.532787 1.655768 29 V 0.536138 1.974779 30 V 0.574308 2.128301 31 V 0.587862 2.002025 32 V 0.633410 1.593279 33 V 0.650502 2.240398 34 V 0.675787 2.313349 35 V 0.687414 2.269793 36 V 0.688065 2.329582 37 V 0.818354 2.507987 38 V 0.833778 2.615647 39 V 0.849650 2.572368 40 V 0.872896 2.491041 41 V 0.920403 2.541902 42 V 0.935145 2.483829 43 V 0.955719 2.142831 44 V 0.961373 2.449906 45 V 1.083478 2.257753 46 V 1.156403 2.229232 47 V 1.216679 2.275426 48 V 1.247353 2.342280 49 V 1.393356 2.449117 50 V 1.413920 2.504048 51 V 1.465407 2.489065 52 V 1.473245 2.518309 53 V 1.547948 2.599750 54 V 1.752961 3.013928 55 V 1.846847 3.058755 56 V 1.909045 3.105293 57 V 1.920087 3.092653 58 V 1.937101 2.996508 59 V 1.949086 3.122584 60 V 2.031325 3.165774 61 V 2.046165 3.122645 62 V 2.087465 3.096175 63 V 2.143523 3.163639 64 V 2.188455 3.291111 65 V 2.267624 3.262924 66 V 2.379183 3.446434 67 V 2.392539 3.339864 68 V 2.411877 3.520453 69 V 2.447050 3.394365 70 V 2.488206 3.827951 71 V 2.516475 4.089501 72 V 2.525743 3.549441 73 V 2.621580 3.612622 74 V 2.651762 3.834643 75 V 2.683052 3.706831 76 V 2.715244 3.897578 77 V 2.793226 3.912796 78 V 2.880987 4.482989 79 V 2.933709 4.289341 80 V 3.118320 4.716562 81 V 3.240027 4.803063 82 V 3.277424 4.899707 83 V 3.389175 5.271235 84 V 3.475234 5.374317 85 V 3.561207 5.293888 86 V 3.782205 5.464871 87 V 4.137205 10.033376 88 V 4.234440 10.024991 89 V 4.383197 9.734795 90 V 4.628325 9.724294 Total kinetic energy from orbitals= 1.544102448860D+02 1|1| IMPERIAL COLLEGE-CHWS-261|FOpt|RB3LYP|6-31G(d,p)|C4H6|SSH214|18-M ar-2017|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid =ultrafine pop=full gfprint||Title Card Required||0,1|C,0.0856122963,0 .4242160666,-0.0433698412|C,-0.7308544126,-0.623698512,-0.2088776085|H ,-0.3642163172,-1.583626416,-0.5614410088|H,-1.7948095105,-0.548937535 3,-0.0085470084|C,1.5391114626,0.4242582158,-0.261142991|C,2.355645652 8,-0.6235966877,-0.0955913184|H,3.419595137,-0.5487769509,-0.295930389 4|H,1.9890694734,-1.5835336946,0.2570113574|H,-0.3467087241,1.37811396 93,0.2586260466|H,1.9713695422,1.3781700449,-0.5631852384||Version=EM6 4W-G09RevD.01|State=1-A|HF=-155.996047|RMSD=2.436e-009|RMSF=6.343e-005 |Dipole=-0.0000019,0.0460439,-0.0000038|Quadrupole=1.0470254,1.1570496 ,-2.204075,-0.0000186,-0.5182452,-0.0000896|PG=C01 [X(C4H6)]||@ SEEN ON A WALL AT THE UNIVERSITY OF ILLINOIS AT CHICAGO CIRCLE: TO DO IS TO BE -- SOCRATES TO BE IS TO DO -- SARTRE OO BE DO BE DO -- SINATRA Job cpu time: 0 days 0 hours 0 minutes 59.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Mar 18 14:37:00 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ssh214\Desktop\ts2\diene sat.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0856122963,0.4242160666,-0.0433698412 C,0,-0.7308544126,-0.623698512,-0.2088776085 H,0,-0.3642163172,-1.583626416,-0.5614410088 H,0,-1.7948095105,-0.5489375353,-0.0085470084 C,0,1.5391114626,0.4242582158,-0.261142991 C,0,2.3556456528,-0.6235966877,-0.0955913184 H,0,3.419595137,-0.5487769509,-0.2959303894 H,0,1.9890694734,-1.5835336946,0.2570113574 H,0,-0.3467087241,1.3781139693,0.2586260466 H,0,1.9713695422,1.3781700449,-0.5631852384 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3387 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.4697 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.09 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.0864 calculate D2E/DX2 analytically ! ! R5 R(2,4) 1.0852 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.3387 calculate D2E/DX2 analytically ! ! R7 R(5,10) 1.09 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0852 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0864 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 125.7933 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 118.5164 calculate D2E/DX2 analytically ! ! A3 A(5,1,9) 115.6764 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.7334 calculate D2E/DX2 analytically ! ! A5 A(1,2,4) 121.412 calculate D2E/DX2 analytically ! ! A6 A(3,2,4) 116.85 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 125.7933 calculate D2E/DX2 analytically ! ! A8 A(1,5,10) 115.6764 calculate D2E/DX2 analytically ! ! A9 A(6,5,10) 118.5164 calculate D2E/DX2 analytically ! ! A10 A(5,6,7) 121.412 calculate D2E/DX2 analytically ! ! A11 A(5,6,8) 121.7334 calculate D2E/DX2 analytically ! ! A12 A(7,6,8) 116.85 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) -2.0099 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,4) 178.7968 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,3) 176.5741 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,4) -2.6192 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,6) -30.3981 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,10) 150.982 calculate D2E/DX2 analytically ! ! D7 D(9,1,5,6) 150.9824 calculate D2E/DX2 analytically ! ! D8 D(9,1,5,10) -27.6374 calculate D2E/DX2 analytically ! ! D9 D(1,5,6,7) 178.7965 calculate D2E/DX2 analytically ! ! D10 D(1,5,6,8) -2.0098 calculate D2E/DX2 analytically ! ! D11 D(10,5,6,7) -2.6192 calculate D2E/DX2 analytically ! ! D12 D(10,5,6,8) 176.5746 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.085612 0.424216 -0.043370 2 6 0 -0.730854 -0.623699 -0.208878 3 1 0 -0.364216 -1.583626 -0.561441 4 1 0 -1.794810 -0.548938 -0.008547 5 6 0 1.539111 0.424258 -0.261143 6 6 0 2.355646 -0.623597 -0.095591 7 1 0 3.419595 -0.548777 -0.295930 8 1 0 1.989069 -1.583534 0.257011 9 1 0 -0.346709 1.378114 0.258626 10 1 0 1.971370 1.378170 -0.563185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338707 0.000000 3 H 2.121833 1.086364 0.000000 4 H 2.117599 1.085229 1.850100 0.000000 5 C 1.469723 2.500738 2.782883 3.482233 0.000000 6 C 2.500738 3.088578 2.921699 4.152039 1.338707 7 H 3.482233 4.152038 3.931748 5.222318 2.117599 8 H 2.782883 2.921698 2.491549 3.931749 2.121833 9 H 1.089965 2.091263 3.073227 2.425264 2.176308 10 H 2.176308 3.381572 3.771896 4.266787 1.089965 6 7 8 9 10 6 C 0.000000 7 H 1.085229 0.000000 8 H 1.086364 1.850100 0.000000 9 H 3.381573 4.266789 3.771899 0.000000 10 H 2.091263 2.425264 3.073227 2.459443 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] 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 0.728008 0.554288 -0.100126 2 6 0 1.542456 -0.493597 0.075226 3 1 0 1.171628 -1.453529 0.423369 4 1 0 2.608744 -0.418807 -0.112277 5 6 0 -0.728008 0.554288 0.100125 6 6 0 -1.542456 -0.493597 -0.075227 7 1 0 -2.608744 -0.418807 0.112282 8 1 0 -1.171629 -1.453530 -0.423368 9 1 0 1.163905 1.508193 -0.396914 10 1 0 -1.163903 1.508192 0.396918 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5183572 5.6081121 4.5347302 Standard basis: 6-31G(d,p) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.375736445997 1.047451676334 -0.189210801916 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 1.375736445997 1.047451676334 -0.189210801916 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 1.375736445997 1.047451676334 -0.189210801916 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.375736445997 1.047451676334 -0.189210801916 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 2.914818847889 -0.932763813856 0.142157104425 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 2.914818847889 -0.932763813856 0.142157104425 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 2.914818847889 -0.932763813856 0.142157104425 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 2.914818847889 -0.932763813856 0.142157104425 0.8000000000D+00 0.1000000000D+01 Atom H3 Shell 9 S 3 bf 31 - 31 2.214056577028 -2.746772644338 0.800051504599 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 10 S 1 bf 32 - 32 2.214056577028 -2.746772644338 0.800051504599 0.1612777588D+00 0.1000000000D+01 Atom H3 Shell 11 P 1 bf 33 - 35 2.214056577028 -2.746772644338 0.800051504599 0.1100000000D+01 0.1000000000D+01 Atom H4 Shell 12 S 3 bf 36 - 36 4.929811916906 -0.791429728895 -0.212172214074 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 13 S 1 bf 37 - 37 4.929811916906 -0.791429728895 -0.212172214074 0.1612777588D+00 0.1000000000D+01 Atom H4 Shell 14 P 1 bf 38 - 40 4.929811916906 -0.791429728895 -0.212172214074 0.1100000000D+01 0.1000000000D+01 Atom C5 Shell 15 S 6 bf 41 - 41 -1.375736325070 1.047452143426 0.189208443621 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 16 SP 3 bf 42 - 45 -1.375736325070 1.047452143426 0.189208443621 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 17 SP 1 bf 46 - 49 -1.375736325070 1.047452143426 0.189208443621 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 18 D 1 bf 50 - 55 -1.375736325070 1.047452143426 0.189208443621 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 19 S 6 bf 56 - 56 -2.914819445596 -0.932762728089 -0.142158029026 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 20 SP 3 bf 57 - 60 -2.914819445596 -0.932762728089 -0.142158029026 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 21 SP 1 bf 61 - 64 -2.914819445596 -0.932762728089 -0.142158029026 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 22 D 1 bf 65 - 70 -2.914819445596 -0.932762728089 -0.142158029026 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 23 S 3 bf 71 - 71 -4.929811078097 -0.791430229281 0.212181290649 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 24 S 1 bf 72 - 72 -4.929811078097 -0.791430229281 0.212181290649 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 25 P 1 bf 73 - 75 -4.929811078097 -0.791430229281 0.212181290649 0.1100000000D+01 0.1000000000D+01 Atom H8 Shell 26 S 3 bf 76 - 76 -2.214058040894 -2.746772793858 -0.800049333027 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 27 S 1 bf 77 - 77 -2.214058040894 -2.746772793858 -0.800049333027 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 28 P 1 bf 78 - 80 -2.214058040894 -2.746772793858 -0.800049333027 0.1100000000D+01 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 81 - 81 2.199461868247 2.850071467126 -0.750058153806 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 82 - 82 2.199461868247 2.850071467126 -0.750058153806 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 31 P 1 bf 83 - 85 2.199461868247 2.850071467126 -0.750058153806 0.1100000000D+01 0.1000000000D+01 Atom H10 Shell 32 S 3 bf 86 - 86 -2.199458382507 2.850070262358 0.750066603040 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 33 S 1 bf 87 - 87 -2.199458382507 2.850070262358 0.750066603040 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 34 P 1 bf 88 - 90 -2.199458382507 2.850070262358 0.750066603040 0.1100000000D+01 0.1000000000D+01 There are 90 symmetry adapted cartesian basis functions of A symmetry. There are 90 symmetry adapted basis functions of A symmetry. 90 basis functions, 154 primitive gaussians, 90 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.6607689386 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= 90 RedAO= T EigKep= 3.25D-03 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ssh214\Desktop\ts2\diene sat.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=9343844. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -155.996047036 A.U. after 1 cycles NFock= 1 Conv=0.28D-08 -V/T= 2.0103 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 90 NBasis= 90 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 90 NOA= 15 NOB= 15 NVA= 75 NVB= 75 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=9300553. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 3.41D-15 3.03D-09 XBig12= 7.16D+01 7.32D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 3.41D-15 3.03D-09 XBig12= 6.90D+00 7.69D-01. 30 vectors produced by pass 2 Test12= 3.41D-15 3.03D-09 XBig12= 7.47D-02 7.82D-02. 30 vectors produced by pass 3 Test12= 3.41D-15 3.03D-09 XBig12= 1.30D-04 2.72D-03. 30 vectors produced by pass 4 Test12= 3.41D-15 3.03D-09 XBig12= 1.11D-07 6.28D-05. 12 vectors produced by pass 5 Test12= 3.41D-15 3.03D-09 XBig12= 8.54D-11 1.81D-06. 3 vectors produced by pass 6 Test12= 3.41D-15 3.03D-09 XBig12= 5.44D-14 3.98D-08. InvSVY: IOpt=1 It= 1 EMax= 1.02D-15 Solved reduced A of dimension 165 with 33 vectors. Isotropic polarizability for W= 0.000000 41.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.19227 -10.19195 -10.18247 -10.18246 -0.79959 Alpha occ. eigenvalues -- -0.72424 -0.61550 -0.52680 -0.48577 -0.43273 Alpha occ. eigenvalues -- -0.42028 -0.36539 -0.34534 -0.30693 -0.23185 Alpha virt. eigenvalues -- -0.02377 0.07675 0.10968 0.12640 0.15089 Alpha virt. eigenvalues -- 0.17894 0.19156 0.21281 0.31311 0.33811 Alpha virt. eigenvalues -- 0.40529 0.47181 0.53279 0.53614 0.57431 Alpha virt. eigenvalues -- 0.58786 0.63341 0.65050 0.67579 0.68741 Alpha virt. eigenvalues -- 0.68807 0.81835 0.83378 0.84965 0.87290 Alpha virt. eigenvalues -- 0.92040 0.93514 0.95572 0.96137 1.08348 Alpha virt. eigenvalues -- 1.15640 1.21668 1.24735 1.39336 1.41392 Alpha virt. eigenvalues -- 1.46541 1.47324 1.54795 1.75296 1.84685 Alpha virt. eigenvalues -- 1.90905 1.92009 1.93710 1.94909 2.03132 Alpha virt. eigenvalues -- 2.04617 2.08746 2.14352 2.18845 2.26762 Alpha virt. eigenvalues -- 2.37918 2.39254 2.41188 2.44705 2.48821 Alpha virt. eigenvalues -- 2.51647 2.52574 2.62158 2.65176 2.68305 Alpha virt. eigenvalues -- 2.71524 2.79323 2.88099 2.93371 3.11832 Alpha virt. eigenvalues -- 3.24003 3.27742 3.38917 3.47523 3.56121 Alpha virt. eigenvalues -- 3.78220 4.13721 4.23444 4.38320 4.62833 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.19227 -10.19195 -10.18247 -10.18246 -0.79959 1 1 C 1S 0.70134 -0.70133 0.03055 -0.03120 -0.13487 2 2S 0.03466 -0.03496 0.00176 -0.00197 0.26147 3 2PX 0.00011 0.00029 0.00021 -0.00019 -0.02652 4 2PY 0.00003 0.00001 -0.00020 0.00026 -0.04467 5 2PZ 0.00000 -0.00006 0.00004 -0.00004 0.01450 6 3S -0.00775 0.01353 -0.00372 0.00362 0.17351 7 3PX -0.00084 -0.00235 -0.00125 0.00088 -0.00790 8 3PY 0.00087 -0.00160 0.00145 -0.00125 -0.00206 9 3PZ -0.00035 0.00058 -0.00018 0.00026 0.00135 10 4XX -0.00684 0.00604 0.00001 0.00012 0.00498 11 4YY -0.00655 0.00623 -0.00004 0.00002 -0.00369 12 4ZZ -0.00684 0.00662 -0.00023 0.00016 -0.01369 13 4XY -0.00004 0.00016 -0.00002 0.00004 -0.00385 14 4XZ 0.00004 0.00009 -0.00003 0.00000 -0.00161 15 4YZ -0.00012 0.00007 -0.00003 0.00007 -0.00242 16 2 C 1S 0.02986 -0.03119 -0.67882 0.72309 -0.09262 17 2S 0.00101 -0.00129 -0.03362 0.03581 0.17802 18 2PX 0.00020 -0.00010 0.00002 0.00004 -0.05406 19 2PY -0.00019 0.00018 0.00001 0.00000 0.05541 20 2PZ -0.00002 -0.00006 0.00001 -0.00002 -0.00812 21 3S 0.00321 -0.00334 0.00939 -0.00967 0.12274 22 3PX -0.00146 0.00123 -0.00077 0.00051 -0.00514 23 3PY 0.00101 -0.00058 0.00092 -0.00068 0.00571 24 3PZ 0.00008 0.00010 -0.00016 0.00011 -0.00185 25 4XX -0.00048 0.00049 0.00623 -0.00669 -0.00104 26 4YY -0.00047 0.00063 0.00625 -0.00666 -0.00032 27 4ZZ -0.00045 0.00035 0.00660 -0.00707 -0.00942 28 4XY -0.00001 -0.00005 0.00008 -0.00011 -0.00650 29 4XZ 0.00000 -0.00002 0.00005 -0.00005 0.00047 30 4YZ 0.00001 -0.00009 0.00013 -0.00013 -0.00217 31 3 H 1S -0.00013 0.00004 0.00025 -0.00032 0.04772 32 2S -0.00012 0.00034 -0.00128 0.00153 0.01228 33 3PX 0.00003 -0.00001 0.00012 -0.00010 0.00076 34 3PY 0.00003 -0.00007 0.00013 -0.00012 0.00526 35 3PZ -0.00003 0.00001 -0.00005 0.00006 -0.00176 36 4 H 1S 0.00001 0.00002 0.00030 -0.00030 0.04209 37 2S 0.00043 -0.00005 -0.00129 0.00154 0.00817 38 3PX -0.00008 0.00004 -0.00016 0.00015 -0.00498 39 3PY 0.00001 -0.00001 -0.00007 0.00006 0.00034 40 3PZ 0.00000 -0.00001 0.00005 -0.00004 0.00069 41 5 C 1S 0.70119 0.70148 -0.03245 -0.02921 -0.13487 42 2S 0.03465 0.03497 -0.00188 -0.00186 0.26147 43 2PX -0.00011 0.00029 0.00022 0.00018 0.02652 44 2PY 0.00003 -0.00001 0.00021 0.00024 -0.04467 45 2PZ 0.00000 -0.00006 0.00004 0.00003 -0.01450 46 3S -0.00775 -0.01353 0.00394 0.00338 0.17351 47 3PX 0.00085 -0.00235 -0.00130 -0.00080 0.00790 48 3PY 0.00087 0.00160 -0.00153 -0.00116 -0.00206 49 3PZ 0.00035 0.00058 -0.00020 -0.00025 -0.00135 50 4XX -0.00684 -0.00604 0.00000 0.00012 0.00498 51 4YY -0.00655 -0.00623 0.00004 0.00002 -0.00369 52 4ZZ -0.00683 -0.00662 0.00024 0.00015 -0.01369 53 4XY 0.00004 0.00016 -0.00002 -0.00004 0.00385 54 4XZ 0.00004 -0.00009 0.00003 0.00000 -0.00161 55 4YZ 0.00012 0.00007 -0.00003 -0.00007 0.00242 56 6 C 1S 0.02985 0.03119 0.72304 0.67887 -0.09262 57 2S 0.00101 0.00129 0.03581 0.03362 0.17802 58 2PX -0.00020 -0.00010 0.00001 -0.00004 0.05406 59 2PY -0.00019 -0.00018 -0.00001 0.00000 0.05541 60 2PZ 0.00002 -0.00006 0.00001 0.00002 0.00812 61 3S 0.00321 0.00334 -0.00998 -0.00906 0.12274 62 3PX 0.00146 0.00123 -0.00080 -0.00046 0.00514 63 3PY 0.00101 0.00058 -0.00096 -0.00062 0.00571 64 3PZ -0.00008 0.00010 -0.00017 -0.00010 0.00185 65 4XX -0.00048 -0.00049 -0.00664 -0.00629 -0.00104 66 4YY -0.00047 -0.00063 -0.00666 -0.00625 -0.00032 67 4ZZ -0.00045 -0.00035 -0.00704 -0.00664 -0.00942 68 4XY 0.00001 -0.00005 0.00008 0.00010 0.00650 69 4XZ 0.00000 0.00002 -0.00006 -0.00004 0.00047 70 4YZ -0.00001 -0.00009 0.00013 0.00013 0.00217 71 7 H 1S 0.00001 -0.00002 -0.00032 -0.00028 0.04209 72 2S 0.00043 0.00005 0.00138 0.00146 0.00817 73 3PX 0.00008 0.00004 -0.00017 -0.00014 0.00498 74 3PY 0.00001 0.00001 0.00007 0.00006 0.00034 75 3PZ 0.00000 -0.00001 0.00005 0.00004 -0.00069 76 8 H 1S -0.00013 -0.00004 -0.00027 -0.00030 0.04772 77 2S -0.00012 -0.00034 0.00137 0.00145 0.01228 78 3PX -0.00003 -0.00001 0.00012 0.00009 -0.00076 79 3PY 0.00003 0.00007 -0.00014 -0.00011 0.00526 80 3PZ 0.00003 0.00001 -0.00006 -0.00005 0.00176 81 9 H 1S -0.00036 0.00029 0.00000 0.00001 0.06665 82 2S 0.00126 -0.00084 0.00004 0.00011 0.01494 83 3PX 0.00008 -0.00008 0.00003 -0.00004 -0.00294 84 3PY 0.00011 -0.00020 0.00007 -0.00009 -0.00668 85 3PZ -0.00002 0.00007 -0.00002 0.00003 0.00206 86 10 H 1S -0.00036 -0.00029 0.00000 0.00001 0.06665 87 2S 0.00126 0.00084 -0.00003 0.00011 0.01494 88 3PX -0.00008 -0.00008 0.00003 0.00004 0.00294 89 3PY 0.00011 0.00020 -0.00008 -0.00009 -0.00668 90 3PZ 0.00002 0.00007 -0.00002 -0.00003 -0.00206 6 7 8 9 10 O O O O O Eigenvalues -- -0.72424 -0.61550 -0.52680 -0.48577 -0.43273 1 1 C 1S -0.09057 0.07497 -0.08797 0.00609 -0.01252 2 2S 0.18029 -0.15389 0.18409 -0.01465 0.02466 3 2PX 0.11246 0.14052 0.09834 0.18070 0.20813 4 2PY -0.06343 -0.12888 0.07549 0.18316 -0.20893 5 2PZ 0.00686 0.00488 -0.04565 -0.05081 0.00552 6 3S 0.12318 -0.13110 0.16230 -0.00937 0.01641 7 3PX 0.02020 0.03428 0.02373 0.05591 0.06698 8 3PY 0.00818 -0.04039 0.04631 0.06086 -0.07461 9 3PZ -0.00138 0.00253 -0.01873 -0.01269 -0.00206 10 4XX -0.00805 -0.00370 -0.01063 -0.00037 -0.00216 11 4YY 0.00254 0.00741 -0.00097 0.00279 -0.00197 12 4ZZ -0.00795 0.00605 -0.00639 0.00059 -0.00166 13 4XY -0.00793 -0.00451 0.00600 -0.00293 -0.00233 14 4XZ 0.00133 0.00404 0.00025 -0.00093 0.00278 15 4YZ -0.00256 0.00025 -0.00214 -0.00048 0.00059 16 2 C 1S -0.12979 -0.10698 0.06201 -0.01044 -0.00134 17 2S 0.25256 0.21386 -0.12811 0.02277 0.00444 18 2PX -0.02979 0.04297 -0.07466 0.20338 -0.10705 19 2PY 0.05972 -0.05245 0.17804 0.08167 0.27311 20 2PZ -0.01107 0.00550 -0.04481 -0.04456 -0.07044 21 3S 0.20463 0.18342 -0.11887 0.02540 -0.02149 22 3PX -0.00408 0.01672 -0.03151 0.07798 -0.02703 23 3PY 0.00549 -0.02009 0.06054 0.03186 0.09052 24 3PZ -0.00110 0.00141 -0.01590 -0.01535 -0.02310 25 4XX -0.00426 -0.00346 -0.00135 0.00007 -0.00312 26 4YY -0.00095 -0.00513 0.00629 -0.00032 -0.00211 27 4ZZ -0.01232 -0.00894 0.00430 -0.00047 -0.00090 28 4XY -0.00512 0.00439 -0.00843 0.00207 -0.01075 29 4XZ -0.00022 -0.00200 0.00413 -0.00166 0.00399 30 4YZ -0.00326 -0.00244 0.00079 0.00026 0.00184 31 3 H 1S 0.07102 0.10332 -0.13027 -0.07501 -0.14140 32 2S 0.01618 0.04953 -0.07662 -0.05460 -0.11796 33 3PX 0.00235 0.00307 -0.00443 0.00243 -0.00446 34 3PY 0.00697 0.00696 -0.00579 -0.00344 -0.00176 35 3PZ -0.00242 -0.00288 0.00236 0.00115 0.00150 36 4 H 1S 0.08093 0.10325 -0.08738 0.12583 -0.04669 37 2S 0.02483 0.04666 -0.04917 0.08478 -0.04107 38 3PX -0.00827 -0.00817 0.00464 -0.00512 -0.00015 39 3PY 0.00040 -0.00115 0.00338 0.00123 0.00518 40 3PZ 0.00120 0.00156 -0.00174 0.00059 -0.00170 41 5 C 1S 0.09057 0.07497 0.08797 0.00609 -0.01252 42 2S -0.18029 -0.15389 -0.18409 -0.01465 0.02466 43 2PX 0.11246 -0.14052 0.09834 -0.18070 -0.20813 44 2PY 0.06343 -0.12888 -0.07549 0.18316 -0.20893 45 2PZ 0.00686 -0.00488 -0.04565 0.05081 -0.00553 46 3S -0.12318 -0.13110 -0.16230 -0.00937 0.01641 47 3PX 0.02020 -0.03428 0.02373 -0.05591 -0.06698 48 3PY -0.00818 -0.04039 -0.04631 0.06086 -0.07461 49 3PZ -0.00138 -0.00253 -0.01873 0.01269 0.00206 50 4XX 0.00805 -0.00370 0.01063 -0.00037 -0.00216 51 4YY -0.00254 0.00741 0.00097 0.00279 -0.00197 52 4ZZ 0.00795 0.00605 0.00639 0.00059 -0.00166 53 4XY -0.00793 0.00451 0.00600 0.00293 0.00233 54 4XZ -0.00133 0.00404 -0.00025 -0.00093 0.00278 55 4YZ -0.00256 -0.00025 -0.00214 0.00048 -0.00059 56 6 C 1S 0.12979 -0.10698 -0.06201 -0.01044 -0.00134 57 2S -0.25256 0.21386 0.12811 0.02277 0.00444 58 2PX -0.02979 -0.04297 -0.07466 -0.20338 0.10705 59 2PY -0.05972 -0.05245 -0.17804 0.08167 0.27311 60 2PZ -0.01107 -0.00550 -0.04481 0.04456 0.07043 61 3S -0.20463 0.18342 0.11887 0.02540 -0.02149 62 3PX -0.00408 -0.01672 -0.03151 -0.07798 0.02703 63 3PY -0.00549 -0.02009 -0.06054 0.03186 0.09052 64 3PZ -0.00110 -0.00141 -0.01590 0.01535 0.02310 65 4XX 0.00426 -0.00346 0.00135 0.00007 -0.00312 66 4YY 0.00095 -0.00513 -0.00629 -0.00032 -0.00211 67 4ZZ 0.01232 -0.00894 -0.00430 -0.00047 -0.00090 68 4XY -0.00512 -0.00439 -0.00843 -0.00207 0.01075 69 4XZ 0.00022 -0.00200 -0.00413 -0.00166 0.00399 70 4YZ -0.00326 0.00244 0.00079 -0.00026 -0.00184 71 7 H 1S -0.08093 0.10325 0.08738 0.12583 -0.04669 72 2S -0.02483 0.04666 0.04917 0.08478 -0.04107 73 3PX -0.00827 0.00817 0.00464 0.00512 0.00015 74 3PY -0.00040 -0.00115 -0.00338 0.00123 0.00518 75 3PZ 0.00120 -0.00156 -0.00174 -0.00059 0.00170 76 8 H 1S -0.07102 0.10332 0.13027 -0.07501 -0.14140 77 2S -0.01618 0.04953 0.07662 -0.05460 -0.11796 78 3PX 0.00235 -0.00307 -0.00443 -0.00243 0.00446 79 3PY -0.00697 0.00696 0.00579 -0.00344 -0.00176 80 3PZ -0.00242 0.00288 0.00236 -0.00115 -0.00150 81 9 H 1S 0.05720 -0.08641 0.14171 0.12849 -0.05032 82 2S 0.01264 -0.03841 0.07860 0.09758 -0.04440 83 3PX -0.00087 0.00510 -0.00238 -0.00058 0.00548 84 3PY -0.00591 0.00420 -0.00829 -0.00472 -0.00205 85 3PZ 0.00164 -0.00188 0.00215 0.00166 -0.00058 86 10 H 1S -0.05720 -0.08641 -0.14171 0.12849 -0.05032 87 2S -0.01264 -0.03841 -0.07860 0.09758 -0.04440 88 3PX -0.00087 -0.00510 -0.00238 0.00058 -0.00548 89 3PY 0.00591 0.00420 0.00829 -0.00472 -0.00205 90 3PZ 0.00164 0.00188 0.00215 -0.00166 0.00058 11 12 13 14 15 O O O O O Eigenvalues -- -0.42028 -0.36539 -0.34534 -0.30693 -0.23185 1 1 C 1S 0.02244 0.01323 0.01611 0.00083 -0.00111 2 2S -0.05086 -0.02298 -0.03961 -0.00167 0.00059 3 2PX -0.01676 0.03640 0.28477 0.03659 0.02686 4 2PY 0.16517 -0.21251 0.09202 0.14346 0.03842 5 2PZ -0.09785 0.11224 -0.04727 0.27966 0.24176 6 3S -0.04504 -0.08973 -0.08070 -0.01346 0.02140 7 3PX 0.03063 0.02189 0.08938 0.04057 0.02224 8 3PY 0.00771 -0.03469 0.03600 0.06434 0.02966 9 3PZ -0.04158 0.04534 -0.01261 0.18092 0.17260 10 4XX 0.01041 0.00693 -0.01494 -0.00079 0.00398 11 4YY -0.00255 -0.01041 0.01664 -0.00228 -0.00690 12 4ZZ -0.00036 0.00136 0.00141 0.00458 0.00135 13 4XY 0.00826 -0.01601 0.00307 0.00851 -0.00289 14 4XZ 0.00020 -0.00098 0.00157 -0.00466 0.01694 15 4YZ 0.00157 0.00584 -0.00462 -0.00850 -0.00867 16 2 C 1S 0.00880 -0.01489 -0.00392 0.01275 -0.00708 17 2S -0.01811 0.03073 0.00754 -0.02736 0.01687 18 2PX 0.30303 0.04765 -0.19657 0.08268 0.02994 19 2PY -0.00597 0.25594 -0.06018 0.02780 0.10080 20 2PZ -0.07138 -0.05821 0.05624 0.22038 0.31537 21 3S -0.05885 0.06403 0.01750 -0.05905 0.02518 22 3PX 0.10830 0.00048 -0.06978 0.03206 0.04458 23 3PY -0.01180 0.10558 -0.00352 0.03189 0.05936 24 3PZ -0.02625 -0.02151 0.01270 0.14428 0.24257 25 4XX 0.00956 0.00751 -0.01851 0.00011 -0.00262 26 4YY -0.00628 -0.01147 0.01528 0.00558 0.00382 27 4ZZ 0.00073 -0.00274 0.00071 -0.00191 -0.00307 28 4XY 0.00527 -0.00882 0.00444 0.00061 -0.00102 29 4XZ -0.00166 0.00001 0.00202 -0.00893 -0.00573 30 4YZ 0.00039 0.00657 -0.00505 0.00841 0.00877 31 3 H 1S -0.07839 -0.16522 0.12115 0.00302 0.00201 32 2S -0.05696 -0.15915 0.14363 0.02647 -0.02597 33 3PX 0.00299 -0.00265 -0.00198 0.00104 0.00186 34 3PY -0.00501 -0.00247 0.00363 0.00098 0.00271 35 3PZ 0.00033 0.00165 -0.00114 0.00527 0.00764 36 4 H 1S 0.18564 0.07243 -0.15604 0.01964 -0.00627 37 2S 0.16500 0.07035 -0.16617 0.03447 -0.02056 38 3PX -0.00559 -0.00299 0.00335 0.00073 0.00119 39 3PY -0.00051 0.00405 -0.00001 0.00067 0.00268 40 3PZ 0.00049 -0.00012 -0.00023 0.00518 0.00807 41 5 C 1S -0.02244 -0.01323 0.01611 -0.00083 -0.00111 42 2S 0.05086 0.02298 -0.03961 0.00167 0.00059 43 2PX -0.01676 0.03640 -0.28477 0.03659 -0.02686 44 2PY -0.16517 0.21251 0.09202 -0.14346 0.03842 45 2PZ -0.09785 0.11224 0.04727 0.27966 -0.24176 46 3S 0.04504 0.08973 -0.08070 0.01346 0.02140 47 3PX 0.03063 0.02189 -0.08938 0.04057 -0.02224 48 3PY -0.00771 0.03469 0.03600 -0.06435 0.02966 49 3PZ -0.04158 0.04534 0.01261 0.18092 -0.17260 50 4XX -0.01041 -0.00693 -0.01494 0.00079 0.00398 51 4YY 0.00255 0.01041 0.01664 0.00228 -0.00690 52 4ZZ 0.00036 -0.00136 0.00141 -0.00458 0.00135 53 4XY 0.00826 -0.01601 -0.00307 0.00851 0.00289 54 4XZ -0.00020 0.00098 0.00157 0.00466 0.01694 55 4YZ 0.00157 0.00584 0.00462 -0.00850 0.00867 56 6 C 1S -0.00880 0.01489 -0.00392 -0.01275 -0.00708 57 2S 0.01811 -0.03073 0.00754 0.02736 0.01687 58 2PX 0.30303 0.04765 0.19657 0.08268 -0.02995 59 2PY 0.00597 -0.25594 -0.06018 -0.02780 0.10079 60 2PZ -0.07139 -0.05821 -0.05624 0.22038 -0.31537 61 3S 0.05885 -0.06403 0.01750 0.05905 0.02518 62 3PX 0.10830 0.00048 0.06978 0.03206 -0.04458 63 3PY 0.01180 -0.10558 -0.00352 -0.03189 0.05936 64 3PZ -0.02625 -0.02151 -0.01270 0.14428 -0.24257 65 4XX -0.00956 -0.00751 -0.01851 -0.00011 -0.00262 66 4YY 0.00628 0.01147 0.01528 -0.00558 0.00382 67 4ZZ -0.00073 0.00274 0.00071 0.00191 -0.00307 68 4XY 0.00527 -0.00882 -0.00444 0.00061 0.00102 69 4XZ 0.00166 -0.00001 0.00202 0.00893 -0.00573 70 4YZ 0.00039 0.00657 0.00505 0.00841 -0.00877 71 7 H 1S -0.18564 -0.07243 -0.15604 -0.01964 -0.00627 72 2S -0.16500 -0.07035 -0.16617 -0.03447 -0.02056 73 3PX -0.00559 -0.00299 -0.00335 0.00073 -0.00119 74 3PY 0.00051 -0.00405 -0.00001 -0.00067 0.00268 75 3PZ 0.00049 -0.00012 0.00023 0.00518 -0.00807 76 8 H 1S 0.07839 0.16522 0.12115 -0.00302 0.00201 77 2S 0.05696 0.15915 0.14363 -0.02647 -0.02597 78 3PX 0.00299 -0.00265 0.00198 0.00104 -0.00186 79 3PY 0.00501 0.00247 0.00363 -0.00098 0.00271 80 3PZ 0.00033 0.00165 0.00114 0.00527 -0.00764 81 9 H 1S 0.07762 -0.16650 0.13778 0.05467 -0.02609 82 2S 0.08264 -0.17334 0.15523 0.06201 -0.03649 83 3PX -0.00202 0.00433 0.00155 0.00057 0.00053 84 3PY -0.00126 0.00276 -0.00402 0.00104 0.00160 85 3PZ -0.00040 0.00004 0.00124 0.00718 0.00618 86 10 H 1S -0.07762 0.16650 0.13777 -0.05468 -0.02609 87 2S -0.08264 0.17334 0.15523 -0.06201 -0.03649 88 3PX -0.00202 0.00433 -0.00155 0.00057 -0.00053 89 3PY 0.00126 -0.00276 -0.00402 -0.00104 0.00160 90 3PZ -0.00040 0.00004 -0.00124 0.00718 -0.00618 16 17 18 19 20 V V V V V Eigenvalues -- -0.02377 0.07675 0.10968 0.12640 0.15089 1 1 C 1S 0.00162 -0.00759 0.04711 0.03242 -0.02379 2 2S 0.00426 0.02470 -0.07317 -0.04523 0.01190 3 2PX -0.02369 0.06091 -0.05357 -0.04162 0.08133 4 2PY -0.07048 0.12929 -0.13821 -0.05857 0.14963 5 2PZ -0.24403 0.33509 0.16140 0.00800 -0.03123 6 3S -0.04955 0.04854 -0.82022 -0.43203 0.62983 7 3PX -0.09596 0.05255 -0.19512 -0.14341 -0.07611 8 3PY -0.04098 0.26577 -0.28744 -0.05777 0.47970 9 3PZ -0.29967 0.50740 0.34012 0.03431 -0.02974 10 4XX 0.00777 0.00436 -0.00335 -0.00771 0.00966 11 4YY -0.00703 0.00376 0.01371 0.01416 -0.01032 12 4ZZ 0.00086 -0.00840 0.00031 0.00269 -0.00473 13 4XY -0.00479 -0.01412 0.01580 -0.00011 0.00289 14 4XZ 0.02150 0.01037 0.00497 0.00051 0.00127 15 4YZ -0.01321 0.01166 0.00018 -0.00135 0.00602 16 2 C 1S -0.00531 -0.02214 0.04169 -0.08205 -0.05174 17 2S 0.01340 0.04799 -0.07729 0.13404 0.05895 18 2PX 0.04011 -0.03087 -0.12636 -0.03481 0.23363 19 2PY 0.12082 -0.02853 0.00143 -0.17579 -0.00437 20 2PZ 0.31028 -0.23321 -0.02892 0.02634 -0.02463 21 3S 0.06661 0.25667 -0.51913 1.21200 1.03817 22 3PX 0.04768 -0.01874 -0.36424 -0.05947 0.55259 23 3PY 0.19687 -0.05976 0.13900 -0.43780 0.01681 24 3PZ 0.39271 -0.42167 -0.11501 0.13812 -0.12438 25 4XX 0.00095 -0.00830 0.01866 -0.00284 -0.01267 26 4YY -0.00384 0.00962 -0.00578 -0.00981 0.00479 27 4ZZ 0.00198 -0.00572 -0.00262 -0.00518 -0.00478 28 4XY 0.00083 -0.00064 0.00186 -0.00538 -0.00041 29 4XZ 0.00822 -0.01037 -0.00469 -0.00061 0.00333 30 4YZ -0.00855 0.01641 0.00918 0.00009 -0.00090 31 3 H 1S 0.00042 -0.00104 -0.02151 -0.04739 -0.00878 32 2S 0.05474 0.00164 0.13657 -1.19732 -0.08212 33 3PX 0.00131 -0.00092 -0.00833 0.00645 0.00365 34 3PY 0.00383 -0.00280 0.00120 0.00526 -0.00207 35 3PZ 0.01079 -0.01072 -0.00297 0.00012 -0.00094 36 4 H 1S -0.00453 -0.01678 0.06029 -0.02322 -0.04922 37 2S -0.02176 -0.20369 0.77482 -0.39298 -1.24726 38 3PX 0.00157 -0.00267 0.00414 -0.00248 -0.00450 39 3PY 0.00335 -0.00289 0.00107 -0.00481 -0.00309 40 3PZ 0.01125 -0.00952 -0.00275 0.00029 0.00228 41 5 C 1S -0.00162 -0.00759 0.04710 0.03242 0.02379 42 2S -0.00426 0.02471 -0.07317 -0.04523 -0.01190 43 2PX -0.02370 -0.06091 0.05357 0.04162 0.08133 44 2PY 0.07048 0.12929 -0.13821 -0.05857 -0.14963 45 2PZ -0.24403 -0.33509 -0.16140 -0.00800 -0.03123 46 3S 0.04955 0.04855 -0.82022 -0.43203 -0.62983 47 3PX -0.09596 -0.05255 0.19512 0.14341 -0.07611 48 3PY 0.04098 0.26577 -0.28744 -0.05777 -0.47970 49 3PZ -0.29967 -0.50740 -0.34012 -0.03432 -0.02975 50 4XX -0.00777 0.00436 -0.00335 -0.00771 -0.00966 51 4YY 0.00703 0.00376 0.01371 0.01416 0.01032 52 4ZZ -0.00086 -0.00840 0.00031 0.00269 0.00473 53 4XY -0.00479 0.01412 -0.01580 0.00011 0.00289 54 4XZ -0.02150 0.01037 0.00497 0.00051 -0.00126 55 4YZ -0.01321 -0.01166 -0.00018 0.00135 0.00602 56 6 C 1S 0.00531 -0.02214 0.04169 -0.08205 0.05174 57 2S -0.01341 0.04799 -0.07729 0.13404 -0.05895 58 2PX 0.04011 0.03087 0.12636 0.03481 0.23363 59 2PY -0.12082 -0.02853 0.00143 -0.17579 0.00437 60 2PZ 0.31028 0.23321 0.02892 -0.02634 -0.02463 61 3S -0.06661 0.25667 -0.51913 1.21200 -1.03817 62 3PX 0.04768 0.01874 0.36424 0.05948 0.55259 63 3PY -0.19687 -0.05976 0.13900 -0.43780 -0.01681 64 3PZ 0.39271 0.42167 0.11501 -0.13812 -0.12438 65 4XX -0.00095 -0.00830 0.01866 -0.00284 0.01267 66 4YY 0.00384 0.00962 -0.00578 -0.00981 -0.00479 67 4ZZ -0.00198 -0.00572 -0.00262 -0.00518 0.00478 68 4XY 0.00083 0.00064 -0.00186 0.00538 -0.00041 69 4XZ -0.00822 -0.01037 -0.00469 -0.00061 -0.00333 70 4YZ -0.00855 -0.01641 -0.00918 -0.00009 -0.00090 71 7 H 1S 0.00453 -0.01678 0.06029 -0.02322 0.04922 72 2S 0.02176 -0.20368 0.77482 -0.39297 1.24726 73 3PX 0.00157 0.00267 -0.00414 0.00248 -0.00450 74 3PY -0.00335 -0.00289 0.00107 -0.00481 0.00309 75 3PZ 0.01125 0.00952 0.00275 -0.00029 0.00228 76 8 H 1S -0.00042 -0.00104 -0.02151 -0.04739 0.00878 77 2S -0.05474 0.00164 0.13657 -1.19732 0.08213 78 3PX 0.00131 0.00092 0.00833 -0.00645 0.00365 79 3PY -0.00383 -0.00280 0.00120 0.00526 0.00207 80 3PZ 0.01079 0.01072 0.00297 -0.00012 -0.00094 81 9 H 1S -0.02819 -0.04632 0.04807 0.04061 -0.02416 82 2S -0.04809 -0.28311 0.98340 0.48798 -0.78988 83 3PX -0.00165 -0.00181 0.00290 -0.00399 0.00115 84 3PY -0.00261 0.00288 0.00533 0.00522 -0.00249 85 3PZ -0.00855 0.01473 0.00485 -0.00033 0.00271 86 10 H 1S 0.02818 -0.04632 0.04807 0.04061 0.02416 87 2S 0.04809 -0.28312 0.98340 0.48798 0.78988 88 3PX -0.00165 0.00181 -0.00290 0.00399 0.00115 89 3PY 0.00261 0.00288 0.00533 0.00522 0.00249 90 3PZ -0.00855 -0.01473 -0.00485 0.00033 0.00271 21 22 23 24 25 V V V V V Eigenvalues -- 0.17894 0.19156 0.21281 0.31311 0.33811 1 1 C 1S 0.02788 0.10394 -0.03343 -0.05622 -0.09023 2 2S -0.04612 -0.16957 0.02735 0.09592 0.05573 3 2PX -0.13041 0.10924 0.11888 0.05353 -0.15233 4 2PY -0.05146 -0.10495 0.11405 -0.19113 -0.18757 5 2PZ 0.04352 0.01722 -0.02622 0.08421 0.09163 6 3S -0.39595 -1.50655 0.98807 2.15095 2.93259 7 3PX -0.45695 0.10157 0.55036 0.91811 -1.34846 8 3PY -0.13491 -0.65328 0.36600 -1.16265 -1.74551 9 3PZ 0.05979 0.09920 -0.20389 0.41493 0.47780 10 4XX -0.01063 0.03078 -0.01033 0.01545 -0.00737 11 4YY 0.01235 -0.00989 0.01316 -0.00267 0.00730 12 4ZZ 0.00486 -0.00098 -0.00349 -0.00309 -0.00442 13 4XY -0.00043 -0.00653 0.00510 0.01934 -0.01497 14 4XZ 0.00429 -0.00595 -0.00044 -0.00148 0.00256 15 4YZ -0.00617 0.00194 -0.00643 -0.00585 0.00160 16 2 C 1S -0.07948 -0.02358 0.02539 0.06127 0.04179 17 2S 0.10438 0.04667 -0.02826 -0.01108 -0.00367 18 2PX -0.01387 0.08733 -0.22710 0.04065 0.09241 19 2PY -0.14911 0.11651 -0.13767 -0.10365 0.10156 20 2PZ 0.09129 -0.07692 0.05604 -0.02187 -0.04014 21 3S 1.34082 0.05903 -0.56557 -1.95068 -1.45943 22 3PX -0.12445 0.44092 -0.81223 1.25402 1.61883 23 3PY -0.30507 0.52288 -0.71934 -1.34138 -0.45443 24 3PZ 0.13276 -0.20481 0.33727 0.11220 -0.04868 25 4XX 0.00564 -0.01389 -0.00425 -0.00308 0.01482 26 4YY -0.02156 0.00680 0.00648 0.01461 -0.01928 27 4ZZ -0.00670 -0.00075 0.00227 0.00356 0.00529 28 4XY -0.00427 0.01225 -0.00003 -0.02016 -0.02573 29 4XZ 0.00225 -0.00380 -0.00106 0.00270 0.00776 30 4YZ 0.00934 -0.00564 -0.00132 0.00481 0.01204 31 3 H 1S -0.09916 0.05387 0.01164 -0.01050 -0.11644 32 2S -1.24499 0.70898 -0.88231 -0.10766 0.68049 33 3PX -0.00189 0.00000 0.00025 0.01705 0.00622 34 3PY 0.00773 0.00048 0.00022 -0.00740 -0.00198 35 3PZ -0.00458 0.00056 0.00076 -0.00178 0.00120 36 4 H 1S 0.01064 -0.05470 0.00915 -0.07163 0.02820 37 2S -0.33182 -0.74006 1.31131 -0.40037 -0.83381 38 3PX -0.00144 -0.00550 0.00235 0.00376 0.00608 39 3PY -0.00518 0.00854 -0.00259 -0.01097 -0.01671 40 3PZ 0.00411 -0.00318 -0.00106 -0.00025 0.00438 41 5 C 1S -0.02788 -0.10394 -0.03343 -0.05622 0.09023 42 2S 0.04612 0.16957 0.02735 0.09592 -0.05573 43 2PX -0.13041 0.10924 -0.11888 -0.05353 -0.15233 44 2PY 0.05146 0.10495 0.11405 -0.19113 0.18757 45 2PZ 0.04352 0.01723 0.02622 -0.08421 0.09163 46 3S 0.39596 1.50655 0.98807 2.15095 -2.93259 47 3PX -0.45695 0.10157 -0.55036 -0.91811 -1.34846 48 3PY 0.13491 0.65328 0.36600 -1.16265 1.74551 49 3PZ 0.05980 0.09921 0.20389 -0.41494 0.47780 50 4XX 0.01063 -0.03078 -0.01033 0.01545 0.00737 51 4YY -0.01235 0.00989 0.01316 -0.00267 -0.00730 52 4ZZ -0.00486 0.00098 -0.00349 -0.00309 0.00442 53 4XY -0.00043 -0.00653 -0.00510 -0.01934 -0.01497 54 4XZ -0.00429 0.00595 -0.00044 -0.00148 -0.00256 55 4YZ -0.00617 0.00194 0.00643 0.00585 0.00160 56 6 C 1S 0.07948 0.02358 0.02539 0.06127 -0.04179 57 2S -0.10438 -0.04667 -0.02826 -0.01108 0.00367 58 2PX -0.01387 0.08733 0.22710 -0.04065 0.09241 59 2PY 0.14911 -0.11651 -0.13767 -0.10365 -0.10156 60 2PZ 0.09129 -0.07692 -0.05604 0.02187 -0.04014 61 3S -1.34082 -0.05903 -0.56556 -1.95068 1.45942 62 3PX -0.12445 0.44092 0.81222 -1.25402 1.61883 63 3PY 0.30507 -0.52288 -0.71934 -1.34138 0.45443 64 3PZ 0.13276 -0.20481 -0.33728 -0.11219 -0.04868 65 4XX -0.00564 0.01389 -0.00425 -0.00308 -0.01482 66 4YY 0.02156 -0.00680 0.00648 0.01461 0.01928 67 4ZZ 0.00670 0.00075 0.00227 0.00356 -0.00529 68 4XY -0.00427 0.01225 0.00003 0.02016 -0.02573 69 4XZ -0.00225 0.00380 -0.00106 0.00270 -0.00776 70 4YZ 0.00934 -0.00564 0.00132 -0.00481 0.01204 71 7 H 1S -0.01064 0.05469 0.00915 -0.07163 -0.02820 72 2S 0.33182 0.74006 1.31131 -0.40037 0.83381 73 3PX -0.00144 -0.00550 -0.00235 -0.00376 0.00608 74 3PY 0.00518 -0.00854 -0.00259 -0.01097 0.01671 75 3PZ 0.00411 -0.00318 0.00106 0.00025 0.00438 76 8 H 1S 0.09916 -0.05387 0.01164 -0.01050 0.11644 77 2S 1.24499 -0.70898 -0.88231 -0.10766 -0.68049 78 3PX -0.00189 0.00000 -0.00025 -0.01705 0.00622 79 3PY -0.00773 -0.00048 0.00022 -0.00740 0.00198 80 3PZ -0.00458 0.00056 -0.00076 0.00178 0.00120 81 9 H 1S 0.05807 0.01333 0.02490 0.05153 -0.00142 82 2S 0.70456 1.17109 -0.93926 0.33871 1.10203 83 3PX -0.00337 0.00898 0.00082 0.01538 -0.01068 84 3PY 0.00543 -0.00168 0.00045 -0.00030 0.00410 85 3PZ -0.00178 -0.00170 -0.00048 -0.00002 0.00102 86 10 H 1S -0.05807 -0.01333 0.02490 0.05153 0.00142 87 2S -0.70456 -1.17109 -0.93925 0.33872 -1.10203 88 3PX -0.00337 0.00898 -0.00082 -0.01538 -0.01068 89 3PY -0.00543 0.00168 0.00045 -0.00030 -0.00410 90 3PZ -0.00178 -0.00170 0.00048 0.00002 0.00102 26 27 28 29 30 V V V V V Eigenvalues -- 0.40529 0.47181 0.53279 0.53614 0.57431 1 1 C 1S 0.01179 0.01128 0.01312 -0.00085 -0.07175 2 2S -0.07501 0.14548 0.16796 -0.00165 -0.01995 3 2PX 0.31261 0.17574 -0.37441 -0.03416 -0.46686 4 2PY -0.08937 -0.24422 -0.01781 -0.12591 -0.00828 5 2PZ 0.01280 -0.08586 -0.01010 -0.48330 -0.00627 6 3S 0.58483 -0.29874 -0.25044 0.07192 0.12943 7 3PX 2.57162 -0.54976 0.32454 0.55926 1.11488 8 3PY -1.58546 0.41243 0.02510 -0.24926 -0.81093 9 3PZ -0.11181 -0.07039 -0.03371 0.33583 0.05176 10 4XX 0.02367 -0.01371 0.07523 -0.00168 -0.08585 11 4YY -0.01400 0.03426 -0.01500 0.01519 -0.05235 12 4ZZ -0.00980 -0.00058 -0.00399 -0.01187 0.04851 13 4XY -0.00733 -0.06635 -0.04864 -0.00033 0.00901 14 4XZ -0.00125 0.00187 -0.01608 -0.00835 0.01523 15 4YZ 0.00400 -0.00006 0.00967 0.02573 0.03853 16 2 C 1S 0.02812 0.00543 -0.01331 0.00018 0.01055 17 2S 0.00421 0.20076 0.15373 -0.00769 -0.28547 18 2PX -0.03384 -0.29606 -0.28164 -0.04007 0.16554 19 2PY -0.05481 0.32715 -0.13300 -0.18825 -0.32146 20 2PZ 0.14651 -0.07114 -0.02034 -0.47802 0.16547 21 3S -2.07920 0.15473 -0.25964 -0.33724 -0.65355 22 3PX 0.71431 0.41985 0.32098 0.15926 0.24354 23 3PY -2.03728 -0.30999 0.51889 -0.28033 0.14248 24 3PZ 0.45201 0.08407 -0.10284 0.55593 -0.16834 25 4XX -0.04313 0.01195 -0.04607 0.00369 -0.03095 26 4YY 0.02154 0.02910 0.03583 -0.02637 -0.03621 27 4ZZ 0.00466 0.01154 0.01765 0.01147 0.00595 28 4XY -0.00845 -0.02669 0.03978 -0.00827 0.00312 29 4XZ 0.01636 0.00930 -0.00204 0.02196 0.00776 30 4YZ -0.00059 -0.01517 -0.02272 -0.01956 0.00790 31 3 H 1S -0.04360 -0.01485 0.30467 -0.09210 0.04751 32 2S -1.03728 0.06664 0.20905 -0.23377 0.19167 33 3PX 0.01386 0.01013 0.01946 -0.00059 0.01233 34 3PY -0.00483 -0.01901 0.00209 0.00690 0.01508 35 3PZ -0.00252 0.00693 -0.00251 -0.00429 -0.00316 36 4 H 1S -0.17492 -0.04016 -0.21408 -0.01682 -0.10216 37 2S 0.13812 -0.04078 0.05220 -0.00462 -0.18363 38 3PX -0.00558 0.01856 0.00288 -0.00356 -0.01187 39 3PY -0.00632 -0.01061 0.02898 -0.00865 0.01738 40 3PZ 0.00768 0.00135 -0.01029 -0.00037 -0.00100 41 5 C 1S -0.01179 0.01128 0.01312 0.00085 0.07175 42 2S 0.07501 0.14548 0.16796 0.00165 0.01996 43 2PX 0.31261 -0.17574 0.37441 -0.03417 -0.46686 44 2PY 0.08937 -0.24422 -0.01781 0.12591 0.00828 45 2PZ 0.01280 0.08586 0.01009 -0.48330 -0.00627 46 3S -0.58483 -0.29874 -0.25044 -0.07191 -0.12943 47 3PX 2.57162 0.54976 -0.32452 0.55927 1.11488 48 3PY 1.58546 0.41243 0.02511 0.24926 0.81093 49 3PZ -0.11181 0.07039 0.03372 0.33583 0.05176 50 4XX -0.02367 -0.01371 0.07523 0.00168 0.08585 51 4YY 0.01400 0.03426 -0.01500 -0.01519 0.05235 52 4ZZ 0.00980 -0.00058 -0.00399 0.01187 -0.04851 53 4XY -0.00733 0.06635 0.04864 -0.00033 0.00901 54 4XZ 0.00125 0.00187 -0.01607 0.00835 -0.01523 55 4YZ 0.00400 0.00006 -0.00967 0.02573 0.03853 56 6 C 1S -0.02812 0.00543 -0.01331 -0.00018 -0.01055 57 2S -0.00421 0.20076 0.15373 0.00769 0.28547 58 2PX -0.03384 0.29606 0.28164 -0.04008 0.16554 59 2PY 0.05481 0.32715 -0.13299 0.18825 0.32147 60 2PZ 0.14651 0.07114 0.02032 -0.47802 0.16546 61 3S 2.07921 0.15473 -0.25963 0.33724 0.65355 62 3PX 0.71431 -0.41985 -0.32098 0.15927 0.24354 63 3PY 2.03729 -0.30999 0.51890 0.28032 -0.14248 64 3PZ 0.45201 -0.08407 0.10285 0.55593 -0.16833 65 4XX 0.04313 0.01195 -0.04607 -0.00369 0.03095 66 4YY -0.02154 0.02910 0.03583 0.02637 0.03621 67 4ZZ -0.00466 0.01154 0.01765 -0.01147 -0.00595 68 4XY -0.00845 0.02669 -0.03978 -0.00827 0.00312 69 4XZ -0.01636 0.00930 -0.00204 -0.02196 -0.00776 70 4YZ -0.00059 0.01517 0.02272 -0.01956 0.00790 71 7 H 1S 0.17492 -0.04016 -0.21407 0.01683 0.10216 72 2S -0.13812 -0.04077 0.05220 0.00462 0.18363 73 3PX -0.00558 -0.01856 -0.00288 -0.00356 -0.01187 74 3PY 0.00632 -0.01061 0.02898 0.00865 -0.01738 75 3PZ 0.00768 -0.00135 0.01029 -0.00037 -0.00100 76 8 H 1S 0.04360 -0.01485 0.30467 0.09209 -0.04751 77 2S 1.03728 0.06665 0.20906 0.23376 -0.19167 78 3PX 0.01386 -0.01013 -0.01946 -0.00058 0.01233 79 3PY 0.00483 -0.01901 0.00209 -0.00690 -0.01508 80 3PZ -0.00252 -0.00693 0.00251 -0.00429 -0.00316 81 9 H 1S -0.03580 -0.10640 -0.19111 0.02518 -0.26238 82 2S 0.09711 0.08382 0.15253 0.04227 0.20902 83 3PX 0.00779 -0.03177 0.01565 0.00546 0.00183 84 3PY -0.00517 0.01546 -0.00536 -0.00218 -0.01793 85 3PZ 0.00065 -0.00590 -0.00316 -0.00035 0.00243 86 10 H 1S 0.03580 -0.10640 -0.19111 -0.02517 0.26238 87 2S -0.09711 0.08382 0.15253 -0.04227 -0.20902 88 3PX 0.00779 0.03177 -0.01565 0.00546 0.00183 89 3PY 0.00517 0.01546 -0.00536 0.00218 0.01793 90 3PZ 0.00065 0.00590 0.00316 -0.00035 0.00243 31 32 33 34 35 V V V V V Eigenvalues -- 0.58786 0.63341 0.65050 0.67579 0.68741 1 1 C 1S -0.01432 -0.02145 -0.01484 -0.03883 -0.03244 2 2S -0.25075 -0.52688 0.05799 -0.02574 0.01494 3 2PX 0.07686 0.08288 0.08278 0.17056 0.29883 4 2PY -0.04711 0.02182 0.15623 -0.29112 -0.16988 5 2PZ -0.19310 0.13993 0.52246 -0.49452 0.50044 6 3S 0.31450 0.89274 0.00183 0.03012 -0.13665 7 3PX -0.03760 0.04495 0.11811 -0.06651 -0.42752 8 3PY 0.03718 0.05151 -0.55908 0.30872 0.24992 9 3PZ 0.14015 -0.26642 -0.65147 0.97111 -0.96805 10 4XX -0.04889 -0.06830 -0.01396 -0.03411 -0.03554 11 4YY -0.02714 -0.09996 -0.01075 -0.06246 -0.06280 12 4ZZ 0.00292 0.03605 0.01607 0.03125 0.03899 13 4XY 0.00515 -0.04566 0.00066 0.04290 0.02683 14 4XZ -0.00797 0.02671 -0.03927 0.01143 0.00153 15 4YZ 0.04944 0.02500 0.01111 0.02535 0.00832 16 2 C 1S 0.00293 -0.01902 0.00118 0.03506 0.04985 17 2S -0.18854 -0.38101 0.02000 -0.00481 0.08823 18 2PX -0.02713 -0.02091 -0.04685 0.19067 0.11071 19 2PY -0.21993 0.00459 -0.26284 -0.18646 -0.24593 20 2PZ -0.62948 0.21287 -0.46782 0.29729 -0.07539 21 3S 0.17999 0.58110 -0.34858 -0.27612 -0.18719 22 3PX 0.06376 0.29540 0.17586 -0.21907 -0.12731 23 3PY 0.19832 -0.25998 0.19965 0.23282 0.54292 24 3PZ 0.66297 -0.15271 0.74513 -0.61414 0.23541 25 4XX -0.01835 -0.09368 -0.01176 0.02270 0.05160 26 4YY -0.01703 -0.03315 0.01442 0.06299 0.08408 27 4ZZ 0.00341 0.02497 -0.00150 -0.02859 -0.03565 28 4XY -0.00359 -0.02141 -0.00761 -0.01731 -0.02827 29 4XZ 0.02524 0.01416 0.00350 0.00988 -0.03658 30 4YZ -0.00998 0.03161 0.00412 -0.03081 -0.04096 31 3 H 1S -0.03783 -0.17993 0.00837 0.20872 0.31814 32 2S -0.00460 -0.13437 -0.02147 0.07994 0.09338 33 3PX 0.00118 0.01553 0.00563 0.00451 0.00649 34 3PY -0.00325 0.01051 0.00565 -0.00519 -0.01260 35 3PZ -0.00414 -0.00282 -0.00521 -0.00532 0.00920 36 4 H 1S -0.04206 -0.33586 -0.03942 0.10574 0.21102 37 2S 0.00187 -0.09388 0.05175 0.08375 0.02107 38 3PX -0.00511 -0.01023 -0.00462 0.00206 0.01115 39 3PY -0.00117 -0.00285 -0.00161 -0.00078 0.00158 40 3PZ -0.00120 0.00050 0.00213 -0.00026 -0.00550 41 5 C 1S -0.01431 -0.02145 0.01484 -0.03883 -0.03244 42 2S -0.25075 -0.52688 -0.05798 -0.02574 0.01495 43 2PX -0.07686 -0.08288 0.08278 -0.17056 -0.29884 44 2PY -0.04711 0.02182 -0.15624 -0.29112 -0.16988 45 2PZ 0.19310 -0.13993 0.52246 0.49451 -0.50044 46 3S 0.31450 0.89274 -0.00183 0.03012 -0.13666 47 3PX 0.03762 -0.04495 0.11811 0.06651 0.42752 48 3PY 0.03720 0.05151 0.55909 0.30873 0.24991 49 3PZ -0.14014 0.26641 -0.65147 -0.97110 0.96805 50 4XX -0.04889 -0.06830 0.01396 -0.03411 -0.03554 51 4YY -0.02714 -0.09996 0.01075 -0.06246 -0.06280 52 4ZZ 0.00292 0.03605 -0.01607 0.03125 0.03899 53 4XY -0.00515 0.04566 0.00066 -0.04290 -0.02683 54 4XZ -0.00797 0.02671 0.03927 0.01143 0.00153 55 4YZ -0.04944 -0.02500 0.01111 -0.02535 -0.00832 56 6 C 1S 0.00293 -0.01902 -0.00118 0.03506 0.04985 57 2S -0.18854 -0.38101 -0.02000 -0.00481 0.08823 58 2PX 0.02713 0.02090 -0.04686 -0.19067 -0.11072 59 2PY -0.21992 0.00459 0.26284 -0.18646 -0.24594 60 2PZ 0.62948 -0.21287 -0.46782 -0.29728 0.07539 61 3S 0.18000 0.58110 0.34857 -0.27612 -0.18723 62 3PX -0.06376 -0.29540 0.17587 0.21908 0.12732 63 3PY 0.19832 -0.25998 -0.19965 0.23282 0.54293 64 3PZ -0.66297 0.15272 0.74513 0.61414 -0.23541 65 4XX -0.01835 -0.09368 0.01176 0.02270 0.05160 66 4YY -0.01703 -0.03315 -0.01442 0.06299 0.08408 67 4ZZ 0.00341 0.02497 0.00150 -0.02859 -0.03565 68 4XY 0.00359 0.02141 -0.00761 0.01731 0.02827 69 4XZ 0.02524 0.01416 -0.00350 0.00988 -0.03658 70 4YZ 0.00998 -0.03161 0.00412 0.03081 0.04096 71 7 H 1S -0.04206 -0.33586 0.03942 0.10574 0.21103 72 2S 0.00188 -0.09388 -0.05175 0.08375 0.02108 73 3PX 0.00511 0.01023 -0.00462 -0.00206 -0.01115 74 3PY -0.00117 -0.00285 0.00161 -0.00078 0.00158 75 3PZ 0.00120 -0.00050 0.00213 0.00026 0.00550 76 8 H 1S -0.03783 -0.17992 -0.00837 0.20872 0.31815 77 2S -0.00460 -0.13437 0.02147 0.07994 0.09338 78 3PX -0.00118 -0.01553 0.00563 -0.00451 -0.00649 79 3PY -0.00325 0.01051 -0.00566 -0.00519 -0.01260 80 3PZ 0.00414 0.00282 -0.00521 0.00532 -0.00920 81 9 H 1S -0.11519 -0.38369 -0.08213 -0.20248 -0.15780 82 2S -0.04056 -0.02925 0.12377 0.00923 -0.09144 83 3PX -0.00374 -0.01124 -0.00707 -0.00622 0.00097 84 3PY -0.00640 -0.01662 -0.01192 -0.01211 -0.00480 85 3PZ 0.01032 -0.00053 -0.00101 0.01285 -0.00891 86 10 H 1S -0.11519 -0.38369 0.08213 -0.20249 -0.15780 87 2S -0.04057 -0.02925 -0.12377 0.00923 -0.09143 88 3PX 0.00374 0.01124 -0.00707 0.00622 -0.00097 89 3PY -0.00640 -0.01662 0.01192 -0.01211 -0.00480 90 3PZ -0.01032 0.00053 -0.00101 -0.01285 0.00891 36 37 38 39 40 V V V V V Eigenvalues -- 0.68807 0.81835 0.83378 0.84965 0.87290 1 1 C 1S 0.02974 0.01104 -0.02805 0.01295 -0.01348 2 2S -0.35673 0.02627 0.21356 -0.26337 0.52244 3 2PX -0.19895 -0.12628 0.36731 0.11455 0.23223 4 2PY 0.34798 -0.09142 0.57574 -0.09738 0.56253 5 2PZ -0.00512 0.03644 -0.24855 0.01892 -0.12856 6 3S 0.54386 0.37189 0.84014 0.98478 -0.94987 7 3PX -0.39240 0.66314 -1.89248 -0.93928 -0.40365 8 3PY -0.12802 0.46397 -2.50729 0.06968 -1.30826 9 3PZ 0.03518 -0.21953 0.78299 0.14217 0.41822 10 4XX -0.00598 0.07760 0.05517 -0.01860 0.05374 11 4YY 0.01591 -0.03336 -0.06509 0.04712 -0.06052 12 4ZZ -0.02529 -0.01632 0.02170 -0.03432 0.03912 13 4XY -0.04212 -0.00337 -0.04242 0.05131 -0.11656 14 4XZ 0.02469 -0.00647 0.01106 -0.01141 0.01316 15 4YZ -0.00972 0.01803 0.03549 -0.01602 0.04948 16 2 C 1S -0.06770 0.00035 -0.00140 0.00243 0.01467 17 2S -0.27867 -0.02537 0.13112 -0.14537 -0.01930 18 2PX -0.25769 0.52684 -0.11326 -0.54891 -0.05101 19 2PY 0.29509 0.42090 -0.15976 -0.37442 0.08529 20 2PZ -0.07678 -0.18728 0.11841 0.19999 -0.02579 21 3S 1.01444 -0.00382 -1.11689 0.44541 -0.28089 22 3PX 0.38029 -1.46386 1.06786 1.46545 0.52372 23 3PY -0.14272 -1.16502 0.59390 1.09491 -0.23046 24 3PZ 0.02290 0.54490 -0.36361 -0.55124 0.00690 25 4XX -0.11194 -0.10355 -0.03452 0.10822 0.00215 26 4YY -0.09267 0.09967 0.00916 -0.09685 0.01943 27 4ZZ 0.05874 0.00001 0.02126 -0.02252 -0.01670 28 4XY 0.03147 0.04046 0.01835 -0.02471 0.03783 29 4XZ 0.02101 0.00929 -0.00336 -0.00295 -0.01096 30 4YZ 0.05758 -0.04465 -0.00983 0.03061 -0.01881 31 3 H 1S -0.32799 0.31642 0.00845 -0.24974 0.08626 32 2S 0.03167 -1.37195 0.70905 1.24646 -0.18204 33 3PX -0.00056 -0.01607 -0.00480 0.01148 -0.02517 34 3PY 0.00913 -0.06852 0.03058 0.06154 0.00121 35 3PZ -0.00233 0.02599 -0.00300 -0.01660 0.00578 36 4 H 1S -0.37385 -0.29024 0.05718 0.30501 0.10692 37 2S -0.15091 1.30454 -0.41759 -1.40735 -0.33208 38 3PX -0.01095 -0.06886 0.01260 0.07762 0.01632 39 3PY 0.00691 0.00563 -0.01060 -0.00028 -0.01065 40 3PZ -0.00142 0.00900 -0.00131 -0.00955 0.00307 41 5 C 1S -0.02974 0.01104 0.02805 -0.01295 -0.01348 42 2S 0.35673 0.02627 -0.21356 0.26337 0.52244 43 2PX -0.19894 0.12628 0.36731 0.11455 -0.23223 44 2PY -0.34797 -0.09142 -0.57574 0.09738 0.56253 45 2PZ -0.00511 -0.03644 -0.24855 0.01893 0.12856 46 3S -0.54385 0.37189 -0.84015 -0.98478 -0.94988 47 3PX -0.39242 -0.66314 -1.89248 -0.93928 0.40365 48 3PY 0.12801 0.46397 2.50729 -0.06968 -1.30826 49 3PZ 0.03516 0.21953 0.78300 0.14217 -0.41823 50 4XX 0.00598 0.07760 -0.05517 0.01860 0.05374 51 4YY -0.01590 -0.03336 0.06509 -0.04712 -0.06052 52 4ZZ 0.02529 -0.01632 -0.02170 0.03432 0.03912 53 4XY -0.04212 0.00337 -0.04242 0.05131 0.11656 54 4XZ -0.02469 -0.00647 -0.01106 0.01141 0.01316 55 4YZ -0.00972 -0.01803 0.03549 -0.01602 -0.04948 56 6 C 1S 0.06770 0.00035 0.00140 -0.00243 0.01466 57 2S 0.27867 -0.02537 -0.13112 0.14537 -0.01930 58 2PX -0.25769 -0.52684 -0.11326 -0.54891 0.05101 59 2PY -0.29509 0.42090 0.15976 0.37442 0.08529 60 2PZ -0.07678 0.18728 0.11841 0.19999 0.02578 61 3S -1.01443 -0.00383 1.11690 -0.44541 -0.28089 62 3PX 0.38028 1.46386 1.06786 1.46545 -0.52372 63 3PY 0.14271 -1.16502 -0.59389 -1.09490 -0.23046 64 3PZ 0.02290 -0.54491 -0.36362 -0.55124 -0.00690 65 4XX 0.11194 -0.10355 0.03452 -0.10822 0.00215 66 4YY 0.09266 0.09967 -0.00916 0.09685 0.01943 67 4ZZ -0.05874 0.00001 -0.02126 0.02252 -0.01670 68 4XY 0.03147 -0.04046 0.01835 -0.02471 -0.03783 69 4XZ -0.02101 0.00929 0.00336 0.00295 -0.01096 70 4YZ 0.05758 0.04465 -0.00983 0.03061 0.01881 71 7 H 1S 0.37385 -0.29024 -0.05718 -0.30501 0.10692 72 2S 0.15091 1.30455 0.41759 1.40735 -0.33208 73 3PX -0.01095 0.06886 0.01260 0.07762 -0.01632 74 3PY -0.00691 0.00563 0.01060 0.00028 -0.01065 75 3PZ -0.00142 -0.00900 -0.00131 -0.00955 -0.00307 76 8 H 1S 0.32798 0.31642 -0.00845 0.24974 0.08626 77 2S -0.03167 -1.37195 -0.70905 -1.24646 -0.18203 78 3PX -0.00056 0.01607 -0.00480 0.01148 0.02517 79 3PY -0.00913 -0.06852 -0.03058 -0.06154 0.00121 80 3PZ -0.00233 -0.02599 -0.00300 -0.01660 -0.00578 81 9 H 1S 0.00131 -0.06112 -0.33100 0.19845 -0.46059 82 2S 0.01523 -0.28956 2.10619 -0.30282 1.66774 83 3PX -0.02263 0.00140 -0.04303 0.03719 -0.02311 84 3PY 0.00357 0.02031 -0.08150 0.00891 -0.08784 85 3PZ 0.00462 -0.00175 0.02165 0.00055 0.02723 86 10 H 1S -0.00131 -0.06112 0.33099 -0.19845 -0.46059 87 2S -0.01523 -0.28956 -2.10619 0.30282 1.66774 88 3PX -0.02263 -0.00140 -0.04303 0.03719 0.02311 89 3PY -0.00357 0.02031 0.08150 -0.00891 -0.08784 90 3PZ 0.00462 0.00175 0.02165 0.00055 -0.02723 41 42 43 44 45 V V V V V Eigenvalues -- 0.92040 0.93514 0.95572 0.96137 1.08348 1 1 C 1S -0.00271 -0.00809 -0.00171 0.03291 0.02453 2 2S -0.46173 -0.18367 0.16657 0.51230 0.84321 3 2PX -0.12579 0.00148 -0.21767 -0.49739 0.19788 4 2PY 0.04497 0.06393 -0.10751 0.35923 -0.15184 5 2PZ -0.03193 -0.00693 -0.00803 0.01304 0.05172 6 3S 1.16426 0.43196 0.43340 -1.87406 -3.69007 7 3PX 0.35899 0.26882 -0.65250 3.82376 -1.50342 8 3PY -0.22640 -0.10771 1.04757 -2.37093 0.86367 9 3PZ 0.13866 -0.03997 0.10885 -0.19902 -0.19571 10 4XX -0.03798 0.00273 0.02694 -0.03506 0.07168 11 4YY -0.00260 -0.03802 0.03290 0.13708 0.04827 12 4ZZ -0.00638 0.00654 -0.04989 -0.01222 -0.02105 13 4XY -0.00059 -0.01215 -0.04424 -0.01971 0.11783 14 4XZ 0.00776 0.01638 0.11947 -0.04383 -0.03167 15 4YZ -0.01326 0.03038 0.04914 -0.05906 0.00879 16 2 C 1S 0.01759 0.02079 0.00273 0.00962 -0.02661 17 2S -0.66927 -0.82716 0.45962 0.48855 -1.08492 18 2PX -0.27592 -0.19961 -0.42711 -0.13983 0.01366 19 2PY 0.34056 0.30235 0.05443 0.21272 -0.14999 20 2PZ -0.00556 -0.13326 -0.01884 -0.03484 0.03565 21 3S 0.96141 1.63448 0.23820 -3.01524 4.12317 22 3PX 0.63888 0.31729 1.06239 0.50048 -0.29277 23 3PY -0.74537 -0.87516 0.41440 -1.64381 1.46070 24 3PZ -0.00295 0.33376 -0.28585 0.49320 -0.31204 25 4XX 0.04343 0.03121 -0.01320 0.10798 -0.10140 26 4YY -0.02664 0.00044 0.12514 -0.04545 0.00608 27 4ZZ -0.05268 -0.07741 -0.03980 -0.00995 -0.01959 28 4XY 0.09622 0.09449 0.02662 0.06564 -0.05072 29 4XZ -0.06765 -0.02830 0.02053 -0.03522 0.04724 30 4YZ -0.03087 -0.03637 -0.01696 -0.02976 -0.01776 31 3 H 1S 0.40111 0.42178 0.33578 0.01473 0.05519 32 2S -0.82892 -1.39898 0.12230 -0.42276 -0.09964 33 3PX -0.03286 -0.05778 0.03499 -0.01162 0.01381 34 3PY -0.04305 -0.05246 -0.01161 0.00600 -0.02469 35 3PZ 0.02480 0.01039 -0.02403 0.00601 0.01537 36 4 H 1S 0.41563 0.41157 -0.22777 0.24870 -0.21399 37 2S -1.02982 -0.88317 -0.45683 -0.11499 -0.50266 38 3PX 0.05657 0.05977 0.01760 0.00139 0.02412 39 3PY 0.03211 0.02097 0.02706 0.01945 0.01564 40 3PZ -0.02828 -0.00448 -0.00358 0.00120 -0.00010 41 5 C 1S -0.00271 0.00809 0.00171 -0.03291 0.02453 42 2S -0.46173 0.18367 -0.16658 -0.51230 0.84321 43 2PX 0.12579 0.00148 -0.21767 -0.49739 -0.19789 44 2PY 0.04497 -0.06393 0.10751 -0.35923 -0.15184 45 2PZ 0.03192 -0.00693 -0.00803 0.01304 -0.05172 46 3S 1.16426 -0.43195 -0.43340 1.87407 -3.69007 47 3PX -0.35899 0.26882 -0.65250 3.82376 1.50343 48 3PY -0.22640 0.10770 -1.04756 2.37093 0.86367 49 3PZ -0.13866 -0.03997 0.10885 -0.19901 0.19571 50 4XX -0.03798 -0.00273 -0.02694 0.03506 0.07168 51 4YY -0.00260 0.03802 -0.03290 -0.13708 0.04827 52 4ZZ -0.00638 -0.00654 0.04989 0.01222 -0.02105 53 4XY 0.00059 -0.01215 -0.04424 -0.01971 -0.11783 54 4XZ 0.00776 -0.01638 -0.11947 0.04383 -0.03167 55 4YZ 0.01326 0.03038 0.04914 -0.05906 -0.00879 56 6 C 1S 0.01759 -0.02079 -0.00273 -0.00962 -0.02661 57 2S -0.66928 0.82715 -0.45962 -0.48855 -1.08492 58 2PX 0.27592 -0.19961 -0.42711 -0.13983 -0.01366 59 2PY 0.34056 -0.30235 -0.05443 -0.21272 -0.14999 60 2PZ 0.00556 -0.13326 -0.01884 -0.03484 -0.03565 61 3S 0.96142 -1.63447 -0.23820 3.01524 4.12317 62 3PX -0.63888 0.31728 1.06239 0.50048 0.29277 63 3PY -0.74538 0.87515 -0.41439 1.64381 1.46070 64 3PZ 0.00295 0.33376 -0.28585 0.49320 0.31205 65 4XX 0.04343 -0.03121 0.01320 -0.10798 -0.10140 66 4YY -0.02664 -0.00044 -0.12514 0.04545 0.00608 67 4ZZ -0.05268 0.07741 0.03980 0.00995 -0.01959 68 4XY -0.09622 0.09448 0.02662 0.06564 0.05072 69 4XZ -0.06765 0.02830 -0.02053 0.03522 0.04724 70 4YZ 0.03087 -0.03637 -0.01696 -0.02976 0.01776 71 7 H 1S 0.41563 -0.41157 0.22777 -0.24870 -0.21399 72 2S -1.02982 0.88316 0.45683 0.11499 -0.50266 73 3PX -0.05657 0.05977 0.01760 0.00139 -0.02412 74 3PY 0.03211 -0.02097 -0.02706 -0.01945 0.01564 75 3PZ 0.02829 -0.00448 -0.00358 0.00120 0.00010 76 8 H 1S 0.40111 -0.42178 -0.33578 -0.01473 0.05519 77 2S -0.82893 1.39898 -0.12229 0.42275 -0.09963 78 3PX 0.03286 -0.05778 0.03499 -0.01162 -0.01381 79 3PY -0.04305 0.05246 0.01161 -0.00600 -0.02469 80 3PZ -0.02480 0.01039 -0.02403 0.00601 -0.01537 81 9 H 1S 0.07619 -0.16180 -0.27817 0.25233 0.20097 82 2S -0.20208 0.11934 -0.16429 0.31005 0.23075 83 3PX 0.00687 -0.00046 -0.02540 0.00033 -0.02088 84 3PY 0.01341 -0.00754 0.02984 -0.01966 -0.00173 85 3PZ -0.00384 0.00584 0.04113 -0.01356 0.01496 86 10 H 1S 0.07619 0.16180 0.27817 -0.25233 0.20097 87 2S -0.20208 -0.11934 0.16429 -0.31005 0.23075 88 3PX -0.00687 -0.00046 -0.02540 0.00033 0.02088 89 3PY 0.01340 0.00754 -0.02984 0.01966 -0.00173 90 3PZ 0.00384 0.00584 0.04113 -0.01356 -0.01496 46 47 48 49 50 V V V V V Eigenvalues -- 1.15640 1.21668 1.24735 1.39336 1.41392 1 1 C 1S -0.03845 -0.03185 -0.00016 0.01069 0.00647 2 2S -1.13068 -0.69411 -0.38103 0.23061 0.19650 3 2PX -0.06112 0.04226 0.32192 0.03659 -0.03579 4 2PY 0.10899 0.10632 0.29095 0.03766 -0.07098 5 2PZ 0.00731 -0.03423 -0.09763 0.06168 -0.08599 6 3S 4.06710 3.98764 -0.12598 -1.13555 -0.52170 7 3PX 1.03776 -1.99093 -1.27936 0.41516 -0.00417 8 3PY -0.71164 -2.19936 -1.41682 -0.15518 0.30813 9 3PZ -0.02703 0.64681 0.67110 -0.10773 -0.01605 10 4XX -0.02095 -0.04826 -0.10900 0.04552 0.03489 11 4YY -0.07046 0.04816 0.05005 0.12953 -0.19839 12 4ZZ -0.01483 -0.01590 0.03159 -0.16284 0.16662 13 4XY -0.04200 -0.00434 0.04780 0.09818 -0.02672 14 4XZ 0.04641 -0.23605 0.04331 0.16697 0.01531 15 4YZ 0.07432 0.12746 -0.07160 0.29415 -0.28798 16 2 C 1S 0.02332 0.00924 0.00852 -0.00139 -0.00483 17 2S 0.82543 0.18041 0.36211 -0.09633 -0.11331 18 2PX 0.02252 -0.00536 -0.10654 0.11769 0.02100 19 2PY 0.11268 -0.03798 0.01120 -0.00348 -0.02276 20 2PZ -0.04524 0.05464 0.01593 0.02767 -0.08922 21 3S -3.54184 -1.78570 -1.06073 0.09013 0.52255 22 3PX 0.02326 1.55102 1.70001 -0.43826 -0.35765 23 3PY -1.35379 0.36522 0.84762 -0.04147 0.06217 24 3PZ 0.41829 -0.24101 -0.56084 0.06274 0.10387 25 4XX 0.08203 -0.06927 -0.07041 0.11688 -0.09801 26 4YY -0.03439 -0.01821 0.09707 -0.01505 0.03359 27 4ZZ 0.03232 0.09743 0.02610 -0.09389 0.06902 28 4XY 0.05342 0.07836 0.04951 0.09458 -0.10068 29 4XZ -0.01411 0.10662 -0.06047 0.31974 -0.35661 30 4YZ 0.01193 -0.17373 -0.00952 0.06494 0.12396 31 3 H 1S -0.12489 0.43601 0.38658 -0.10178 -0.06973 32 2S 0.04239 0.37263 0.74948 -0.00244 -0.08885 33 3PX -0.02777 0.02180 0.04626 -0.04870 -0.02723 34 3PY 0.03225 0.00398 -0.02404 -0.01839 0.01465 35 3PZ -0.00083 0.05259 0.00160 -0.07135 0.02166 36 4 H 1S 0.30520 -0.21739 -0.45852 0.01177 0.02686 37 2S 0.52472 -0.28971 -0.43160 0.21749 0.10744 38 3PX -0.01248 -0.00777 -0.03349 0.01877 -0.02294 39 3PY -0.02776 0.04189 0.05312 0.03687 -0.05882 40 3PZ 0.01439 0.04065 -0.03900 0.16213 -0.17308 41 5 C 1S 0.03845 0.03185 -0.00016 -0.01069 0.00647 42 2S 1.13067 0.69411 -0.38103 -0.23061 0.19649 43 2PX -0.06112 0.04226 -0.32192 0.03659 0.03580 44 2PY -0.10899 -0.10632 0.29095 -0.03766 -0.07098 45 2PZ 0.00731 -0.03423 0.09763 0.06168 0.08600 46 3S -4.06710 -3.98764 -0.12600 1.13556 -0.52163 47 3PX 1.03777 -1.99095 1.27935 0.41516 0.00419 48 3PY 0.71164 2.19937 -1.41678 0.15517 0.30808 49 3PZ -0.02704 0.64682 -0.67110 -0.10773 0.01604 50 4XX 0.02095 0.04826 -0.10900 -0.04552 0.03489 51 4YY 0.07046 -0.04816 0.05005 -0.12953 -0.19839 52 4ZZ 0.01483 0.01590 0.03159 0.16284 0.16662 53 4XY -0.04200 -0.00434 -0.04780 0.09818 0.02672 54 4XZ -0.04641 0.23605 0.04331 -0.16697 0.01531 55 4YZ 0.07432 0.12746 0.07160 0.29414 0.28799 56 6 C 1S -0.02332 -0.00924 0.00852 0.00139 -0.00483 57 2S -0.82543 -0.18042 0.36212 0.09633 -0.11331 58 2PX 0.02252 -0.00536 0.10654 0.11769 -0.02100 59 2PY -0.11268 0.03798 0.01120 0.00348 -0.02277 60 2PZ -0.04524 0.05464 -0.01593 0.02767 0.08922 61 3S 3.54184 1.78571 -1.06072 -0.09014 0.52250 62 3PX 0.02325 1.55104 -1.70000 -0.43827 0.35761 63 3PY 1.35379 -0.36523 0.84762 0.04147 0.06217 64 3PZ 0.41829 -0.24102 0.56085 0.06274 -0.10387 65 4XX -0.08203 0.06927 -0.07041 -0.11688 -0.09801 66 4YY 0.03439 0.01821 0.09707 0.01505 0.03360 67 4ZZ -0.03232 -0.09742 0.02610 0.09389 0.06902 68 4XY 0.05342 0.07836 -0.04951 0.09458 0.10068 69 4XZ 0.01411 -0.10662 -0.06047 -0.31973 -0.35661 70 4YZ 0.01193 -0.17373 0.00952 0.06494 -0.12397 71 7 H 1S -0.30521 0.21739 -0.45852 -0.01177 0.02686 72 2S -0.52472 0.28972 -0.43160 -0.21749 0.10743 73 3PX -0.01248 -0.00777 0.03349 0.01877 0.02294 74 3PY 0.02776 -0.04189 0.05312 -0.03687 -0.05882 75 3PZ 0.01439 0.04065 0.03900 0.16213 0.17308 76 8 H 1S 0.12489 -0.43601 0.38657 0.10178 -0.06972 77 2S -0.04239 -0.37264 0.74948 0.00244 -0.08884 78 3PX -0.02777 0.02180 -0.04626 -0.04870 0.02723 79 3PY -0.03225 -0.00398 -0.02404 0.01839 0.01465 80 3PZ -0.00083 0.05258 -0.00160 -0.07135 -0.02166 81 9 H 1S -0.32914 0.42428 0.36959 0.06216 -0.00735 82 2S -0.40299 0.58412 0.78444 0.14861 -0.03209 83 3PX 0.01229 -0.01582 -0.04626 0.05057 -0.01459 84 3PY 0.01467 0.04026 0.01131 0.02062 -0.04200 85 3PZ 0.01153 -0.00646 -0.00164 0.16565 -0.15158 86 10 H 1S 0.32914 -0.42428 0.36958 -0.06216 -0.00734 87 2S 0.40299 -0.58413 0.78442 -0.14861 -0.03208 88 3PX 0.01229 -0.01582 0.04627 0.05057 0.01459 89 3PY -0.01467 -0.04026 0.01131 -0.02062 -0.04200 90 3PZ 0.01153 -0.00646 0.00164 0.16565 0.15158 51 52 53 54 55 V V V V V Eigenvalues -- 1.46541 1.47324 1.54795 1.75296 1.84685 1 1 C 1S -0.00301 0.02751 -0.01188 -0.00084 0.02034 2 2S -0.03872 0.49841 -0.21813 -0.33175 -0.04893 3 2PX 0.00208 -0.01901 0.01026 0.22889 0.11431 4 2PY 0.02090 -0.12788 0.12411 -0.02487 0.01359 5 2PZ 0.01568 0.08375 0.01221 -0.01811 -0.01575 6 3S 0.19413 -2.94316 1.46830 0.32826 -0.40004 7 3PX 0.08112 0.90666 -0.24946 -0.32326 -0.38027 8 3PY -0.11892 2.48408 -2.12236 0.14875 -0.25081 9 3PZ 0.14359 -0.54990 0.30097 -0.07172 0.26147 10 4XX -0.03817 -0.03604 0.09034 0.41203 0.15239 11 4YY 0.08946 0.07613 0.03770 -0.14299 -0.34561 12 4ZZ -0.05003 -0.06167 -0.10209 -0.34267 0.28981 13 4XY -0.02170 -0.02852 0.09787 0.18310 -0.19733 14 4XZ -0.09970 -0.15675 0.38234 -0.11394 -0.02050 15 4YZ 0.13624 0.20263 0.11553 -0.05574 0.16729 16 2 C 1S 0.00239 -0.01331 0.01050 -0.01169 0.01288 17 2S 0.05252 -0.15629 0.01920 0.07245 0.07266 18 2PX 0.02714 -0.04512 0.07114 -0.11581 -0.03822 19 2PY -0.00317 0.10968 -0.07074 0.02639 -0.02628 20 2PZ 0.05244 0.05682 -0.04767 0.00584 0.02166 21 3S -0.29972 2.19174 -1.59755 0.18793 -0.15949 22 3PX 0.05827 -1.24891 0.77298 0.17659 0.04220 23 3PY -0.05436 -0.01668 -0.13556 -0.15490 0.19176 24 3PZ -0.08071 0.04968 0.06714 0.05019 -0.13235 25 4XX -0.04180 0.02641 -0.09873 -0.04302 -0.29452 26 4YY -0.20954 -0.18142 -0.04279 0.18276 0.11897 27 4ZZ 0.24636 0.15880 0.14273 -0.17248 0.24595 28 4XY -0.12513 -0.12267 -0.06183 0.17174 0.01147 29 4XZ -0.18381 -0.03436 -0.24504 -0.10979 0.15041 30 4YZ -0.34029 -0.30990 -0.02800 -0.15495 -0.02982 31 3 H 1S 0.00083 -0.25751 0.19686 -0.30375 -0.04537 32 2S 0.06313 -0.36462 0.09543 0.05046 0.18060 33 3PX 0.03546 0.01663 0.02030 0.00491 0.05235 34 3PY 0.07307 0.07068 0.03424 0.09649 0.02426 35 3PZ 0.24711 0.18920 0.13616 -0.01871 -0.01009 36 4 H 1S -0.01373 0.09287 -0.03037 0.00899 0.25912 37 2S 0.02073 0.20375 -0.10542 -0.13528 -0.08488 38 3PX -0.02788 0.00338 -0.03241 0.01057 0.12350 39 3PY -0.05048 -0.03075 -0.05930 0.05219 0.01975 40 3PZ -0.14857 -0.06795 -0.16814 -0.03898 0.01530 41 5 C 1S -0.00301 -0.02751 0.01188 -0.00084 0.02034 42 2S -0.03860 -0.49842 0.21814 -0.33175 -0.04893 43 2PX -0.00207 -0.01900 0.01027 -0.22889 -0.11431 44 2PY 0.02086 0.12789 -0.12412 -0.02487 0.01359 45 2PZ -0.01570 0.08374 0.01221 0.01811 0.01575 46 3S 0.19340 2.94322 -1.46831 0.32827 -0.40005 47 3PX -0.08132 0.90662 -0.24947 0.32326 0.38026 48 3PY -0.11829 -2.48410 2.12238 0.14875 -0.25081 49 3PZ -0.14346 -0.54994 0.30098 0.07172 -0.26147 50 4XX -0.03818 0.03603 -0.09033 0.41202 0.15239 51 4YY 0.08948 -0.07610 -0.03771 -0.14299 -0.34561 52 4ZZ -0.05004 0.06165 0.10210 -0.34267 0.28981 53 4XY 0.02171 -0.02851 0.09788 -0.18310 0.19733 54 4XZ -0.09975 0.15672 -0.38234 -0.11394 -0.02050 55 4YZ -0.13629 0.20259 0.11553 0.05574 -0.16729 56 6 C 1S 0.00239 0.01331 -0.01050 -0.01169 0.01288 57 2S 0.05248 0.15630 -0.01920 0.07245 0.07266 58 2PX -0.02712 -0.04513 0.07114 0.11581 0.03822 59 2PY -0.00314 -0.10968 0.07074 0.02639 -0.02628 60 2PZ -0.05246 0.05680 -0.04766 -0.00584 -0.02166 61 3S -0.29915 -2.19182 1.59757 0.18792 -0.15949 62 3PX -0.05797 -1.24891 0.77301 -0.17660 -0.04219 63 3PY -0.05435 0.01665 0.13555 -0.15490 0.19176 64 3PZ 0.08071 0.04970 0.06713 -0.05019 0.13235 65 4XX -0.04180 -0.02642 0.09873 -0.04302 -0.29452 66 4YY -0.20958 0.18137 0.04279 0.18276 0.11897 67 4ZZ 0.24640 -0.15874 -0.14274 -0.17248 0.24595 68 4XY 0.12516 -0.12264 -0.06183 -0.17174 -0.01147 69 4XZ -0.18381 0.03432 0.24503 -0.10980 0.15041 70 4YZ 0.34037 -0.30981 -0.02801 0.15495 0.02982 71 7 H 1S -0.01371 -0.09287 0.03037 0.00899 0.25912 72 2S 0.02077 -0.20374 0.10543 -0.13528 -0.08488 73 3PX 0.02788 0.00338 -0.03241 -0.01057 -0.12350 74 3PY -0.05049 0.03074 0.05930 0.05219 0.01975 75 3PZ 0.14859 -0.06791 -0.16814 0.03898 -0.01530 76 8 H 1S 0.00077 0.25751 -0.19687 -0.30375 -0.04537 77 2S 0.06304 0.36463 -0.09544 0.05046 0.18060 78 3PX -0.03546 0.01662 0.02030 -0.00491 -0.05234 79 3PY 0.07308 -0.07067 -0.03424 0.09649 0.02426 80 3PZ -0.24716 0.18914 0.13616 0.01871 0.01009 81 9 H 1S 0.00156 -0.35598 0.36145 -0.06198 0.43182 82 2S 0.03139 -0.69896 0.62470 -0.12999 0.11336 83 3PX 0.01933 -0.00872 0.07396 0.10099 0.10337 84 3PY 0.02127 0.00740 0.03895 -0.05172 0.11109 85 3PZ 0.09534 0.11052 0.13495 0.02141 -0.05615 86 10 H 1S 0.00147 0.35598 -0.36145 -0.06198 0.43182 87 2S 0.03122 0.69896 -0.62471 -0.12999 0.11335 88 3PX -0.01933 -0.00872 0.07396 -0.10099 -0.10337 89 3PY 0.02127 -0.00739 -0.03895 -0.05172 0.11109 90 3PZ -0.09537 0.11050 0.13496 -0.02141 0.05615 56 57 58 59 60 V V V V V Eigenvalues -- 1.90905 1.92009 1.93710 1.94909 2.03132 1 1 C 1S -0.01659 0.02029 0.00068 0.00546 0.00659 2 2S -0.26372 0.22392 0.09781 -0.26134 -0.33445 3 2PX -0.04176 -0.16162 0.09894 0.01346 0.08273 4 2PY 0.11255 0.05389 -0.05838 0.15388 0.12598 5 2PZ -0.04430 0.01942 0.04585 -0.03269 -0.02436 6 3S 0.17119 -1.61597 0.01488 -0.22179 -0.28201 7 3PX 0.07708 0.81583 -0.06732 0.21328 -0.46682 8 3PY -0.33301 0.47561 -0.07397 -0.10419 0.01748 9 3PZ 0.34872 -0.21212 0.54972 0.02696 0.16366 10 4XX 0.01169 0.01698 -0.08893 -0.17293 0.17715 11 4YY 0.10474 -0.17439 -0.12745 0.19692 -0.05958 12 4ZZ -0.21980 0.14500 0.25585 -0.12472 -0.15556 13 4XY -0.40766 -0.09802 -0.02904 -0.05433 0.17005 14 4XZ -0.16297 0.01096 -0.31212 0.05337 -0.12936 15 4YZ -0.14245 0.12141 -0.17668 -0.15147 -0.12753 16 2 C 1S -0.01494 0.00938 0.00182 -0.00380 0.00657 17 2S -0.29131 0.10679 -0.01462 -0.04710 0.18505 18 2PX 0.12051 -0.01766 -0.01290 0.00469 -0.10079 19 2PY -0.18299 0.06296 0.02009 -0.05523 0.03663 20 2PZ 0.04958 -0.00922 0.00014 0.00452 0.00232 21 3S 0.13223 0.09764 -0.03604 -0.03262 -0.05473 22 3PX 0.02202 -0.84868 0.30080 -0.02304 0.12031 23 3PY 0.28775 0.01840 -0.20097 0.44975 0.57703 24 3PZ -0.16890 0.09520 -0.27153 -0.16805 -0.26598 25 4XX 0.02868 -0.36089 0.19836 0.14439 -0.02147 26 4YY 0.13180 0.12940 -0.22107 -0.17467 -0.11680 27 4ZZ -0.30453 0.33564 0.02787 0.02991 0.26242 28 4XY -0.22111 -0.17498 0.18343 -0.37315 -0.23474 29 4XZ 0.02228 0.20572 0.10958 0.14022 0.18258 30 4YZ -0.16105 0.12011 -0.22499 0.07574 0.12169 31 3 H 1S 0.01673 -0.02174 -0.00807 0.39421 0.32872 32 2S 0.05939 -0.06981 -0.00632 0.01202 0.21112 33 3PX 0.12417 0.20249 -0.14210 0.00339 -0.01741 34 3PY -0.03837 -0.10444 0.07885 -0.15926 -0.15372 35 3PZ -0.04119 -0.00645 0.03114 0.07926 0.08101 36 4 H 1S -0.01534 0.47850 -0.20103 -0.05248 0.05464 37 2S -0.11662 0.20305 -0.06439 -0.00519 -0.08324 38 3PX 0.01187 0.18227 -0.05370 0.00345 0.10615 39 3PY -0.08297 -0.02303 0.09824 -0.27450 -0.28938 40 3PZ 0.04881 0.00201 0.17266 0.11432 0.12056 41 5 C 1S -0.01659 -0.02029 0.00068 -0.00546 0.00659 42 2S -0.26372 -0.22392 0.09784 0.26133 -0.33444 43 2PX 0.04176 -0.16163 -0.09894 0.01347 -0.08273 44 2PY 0.11254 -0.05389 -0.05838 -0.15388 0.12598 45 2PZ 0.04430 0.01942 -0.04585 -0.03269 0.02436 46 3S 0.17116 1.61597 0.01481 0.22179 -0.28203 47 3PX -0.07710 0.81583 0.06730 0.21328 0.46684 48 3PY -0.33300 -0.47561 -0.07393 0.10420 0.01751 49 3PZ -0.34872 -0.21214 -0.54970 0.02700 -0.16365 50 4XX 0.01169 -0.01699 -0.08892 0.17293 0.17715 51 4YY 0.10474 0.17439 -0.12747 -0.19692 -0.05958 52 4ZZ -0.21980 -0.14500 0.25587 0.12470 -0.15556 53 4XY 0.40766 -0.09802 0.02904 -0.05434 -0.17005 54 4XZ -0.16297 -0.01097 -0.31212 -0.05336 -0.12937 55 4YZ 0.14244 0.12142 0.17667 -0.15148 0.12752 56 6 C 1S -0.01494 -0.00938 0.00182 0.00380 0.00657 57 2S -0.29130 -0.10680 -0.01462 0.04710 0.18506 58 2PX -0.12051 -0.01767 0.01290 0.00469 0.10080 59 2PY -0.18298 -0.06296 0.02010 0.05523 0.03663 60 2PZ -0.04958 -0.00922 -0.00014 0.00452 -0.00233 61 3S 0.13224 -0.09764 -0.03601 0.03262 -0.05471 62 3PX -0.02201 -0.84869 -0.30077 -0.02303 -0.12032 63 3PY 0.28775 -0.01841 -0.20100 -0.44974 0.57705 64 3PZ 0.16890 0.09521 0.27152 -0.16806 0.26598 65 4XX 0.02867 0.36089 0.19834 -0.14440 -0.02147 66 4YY 0.13180 -0.12940 -0.22106 0.17468 -0.11680 67 4ZZ -0.30453 -0.33564 0.02788 -0.02991 0.26243 68 4XY 0.22111 -0.17498 -0.18345 -0.37314 0.23474 69 4XZ 0.02228 -0.20572 0.10958 -0.14022 0.18258 70 4YZ 0.16105 0.12012 0.22499 0.07572 -0.12171 71 7 H 1S -0.01534 -0.47850 -0.20101 0.05249 0.05463 72 2S -0.11662 -0.20305 -0.06439 0.00519 -0.08325 73 3PX -0.01188 0.18227 0.05369 0.00344 -0.10615 74 3PY -0.08297 0.02303 0.09825 0.27450 -0.28939 75 3PZ -0.04882 0.00200 -0.17265 0.11433 -0.12056 76 8 H 1S 0.01673 0.02174 -0.00810 -0.39421 0.32873 77 2S 0.05939 0.06981 -0.00633 -0.01202 0.21113 78 3PX -0.12417 0.20249 0.14209 0.00338 0.01742 79 3PY -0.03837 0.10445 0.07886 0.15925 -0.15372 80 3PZ 0.04119 -0.00646 -0.03113 0.07926 -0.08101 81 9 H 1S 0.13915 0.15093 0.03606 -0.11477 -0.06847 82 2S 0.03274 -0.24472 0.11490 0.02756 0.11119 83 3PX -0.04817 0.07606 0.03133 -0.09250 0.13117 84 3PY 0.03504 0.02370 -0.10293 -0.04761 -0.17327 85 3PZ -0.12674 -0.04979 -0.25941 0.01790 -0.06029 86 10 H 1S 0.13915 -0.15092 0.03607 0.11476 -0.06847 87 2S 0.03274 0.24473 0.11488 -0.02756 0.11119 88 3PX 0.04817 0.07606 -0.03134 -0.09250 -0.13118 89 3PY 0.03504 -0.02371 -0.10292 0.04761 -0.17327 90 3PZ 0.12673 -0.04978 0.25942 0.01789 0.06028 61 62 63 64 65 V V V V V Eigenvalues -- 2.04617 2.08746 2.14352 2.18845 2.26762 1 1 C 1S 0.01778 -0.00177 0.00084 -0.00837 0.00111 2 2S 0.35891 0.02244 -0.14935 0.03657 -0.02303 3 2PX 0.04024 -0.16186 -0.04725 -0.20534 -0.10915 4 2PY -0.14928 0.02253 0.07175 0.14875 0.06079 5 2PZ -0.01941 0.03778 -0.07919 0.01371 -0.02756 6 3S -0.41562 0.39685 -0.13459 -0.29576 -0.03605 7 3PX -0.67488 0.58209 0.33421 -0.03720 0.13636 8 3PY 0.79313 0.21892 -0.34533 -0.36613 0.08502 9 3PZ -0.04811 0.04349 -0.24127 0.04026 0.10704 10 4XX -0.01441 -0.13730 -0.10780 0.21350 0.07401 11 4YY -0.13797 0.11283 0.20681 -0.17099 -0.15839 12 4ZZ 0.19839 -0.00119 -0.13146 -0.04977 0.04370 13 4XY 0.11094 0.16513 -0.01415 -0.22024 0.10744 14 4XZ -0.15977 -0.06429 -0.29322 -0.00693 0.39006 15 4YZ 0.18153 -0.15988 0.22597 0.11687 -0.19355 16 2 C 1S 0.01303 0.00630 -0.00639 -0.01779 -0.00854 17 2S 0.23480 0.12930 -0.07550 -0.18261 -0.02372 18 2PX -0.20566 0.08015 0.06529 0.00410 -0.05599 19 2PY 0.08099 0.11470 0.04199 -0.08113 0.00928 20 2PZ 0.03550 -0.05557 0.07626 0.04329 -0.11400 21 3S 0.56868 -0.41151 -0.14020 0.21035 0.12806 22 3PX 0.50284 -0.68454 -0.22302 0.09972 -0.09620 23 3PY 0.40610 -0.55840 -0.02730 0.42671 0.02454 24 3PZ -0.11453 0.16568 0.36702 -0.12781 -0.24595 25 4XX 0.03564 -0.16416 -0.05087 -0.07234 -0.00191 26 4YY -0.19164 0.07849 0.20521 0.24227 0.10267 27 4ZZ 0.25518 0.14965 -0.15556 -0.24379 -0.11268 28 4XY 0.04818 -0.01310 -0.10815 -0.08262 -0.04758 29 4XZ -0.05727 0.11875 -0.19698 -0.02163 0.07905 30 4YZ 0.27293 -0.07905 0.19054 -0.14252 -0.11376 31 3 H 1S 0.25374 -0.14030 -0.04560 -0.14145 -0.04776 32 2S 0.10830 -0.28270 -0.09686 0.35631 0.05022 33 3PX -0.34817 0.41432 0.08897 -0.27426 0.02312 34 3PY 0.00015 -0.11034 -0.13378 0.16704 0.18561 35 3PZ -0.04420 0.01731 -0.30886 -0.04134 0.41657 36 4 H 1S -0.15649 0.28443 0.06206 0.00306 0.02130 37 2S -0.24877 0.31764 0.11924 -0.17689 -0.03346 38 3PX -0.03427 0.09966 -0.02609 0.05028 0.06503 39 3PY -0.20844 0.31244 -0.05546 -0.37185 -0.04924 40 3PZ -0.03721 -0.05745 -0.28257 0.08607 0.32630 41 5 C 1S -0.01778 -0.00177 -0.00084 0.00837 0.00111 42 2S -0.35892 0.02243 0.14935 -0.03657 -0.02302 43 2PX 0.04024 0.16187 -0.04724 -0.20534 0.10915 44 2PY 0.14929 0.02253 -0.07175 -0.14875 0.06078 45 2PZ -0.01941 -0.03778 -0.07919 0.01371 0.02756 46 3S 0.41561 0.39685 0.13458 0.29576 -0.03608 47 3PX -0.67487 -0.58209 0.33422 -0.03720 -0.13638 48 3PY -0.79313 0.21891 0.34534 0.36613 0.08502 49 3PZ -0.04811 -0.04348 -0.24127 0.04026 -0.10704 50 4XX 0.01441 -0.13730 0.10780 -0.21351 0.07400 51 4YY 0.13796 0.11284 -0.20681 0.17099 -0.15839 52 4ZZ -0.19840 -0.00119 0.13145 0.04977 0.04370 53 4XY 0.11094 -0.16513 -0.01415 -0.22024 -0.10744 54 4XZ 0.15977 -0.06430 0.29322 0.00692 0.39006 55 4YZ 0.18154 0.15988 0.22597 0.11687 0.19354 56 6 C 1S -0.01303 0.00630 0.00639 0.01779 -0.00853 57 2S -0.23480 0.12929 0.07550 0.18261 -0.02372 58 2PX -0.20566 -0.08015 0.06529 0.00410 0.05599 59 2PY -0.08098 0.11470 -0.04199 0.08113 0.00928 60 2PZ 0.03550 0.05557 0.07626 0.04329 0.11400 61 3S -0.56868 -0.41150 0.14020 -0.21035 0.12806 62 3PX 0.50284 0.68455 -0.22301 0.09972 0.09620 63 3PY -0.40608 -0.55840 0.02731 -0.42671 0.02453 64 3PZ -0.11452 -0.16569 0.36702 -0.12781 0.24595 65 4XX -0.03564 -0.16415 0.05087 0.07234 -0.00191 66 4YY 0.19164 0.07850 -0.20521 -0.24227 0.10267 67 4ZZ -0.25518 0.14965 0.15557 0.24379 -0.11268 68 4XY 0.04819 0.01310 -0.10814 -0.08262 0.04758 69 4XZ 0.05728 0.11875 0.19698 0.02163 0.07905 70 4YZ 0.27292 0.07905 0.19054 -0.14252 0.11376 71 7 H 1S 0.15649 0.28443 -0.06206 -0.00306 0.02130 72 2S 0.24877 0.31764 -0.11924 0.17689 -0.03346 73 3PX -0.03427 -0.09966 -0.02609 0.05028 -0.06503 74 3PY 0.20843 0.31244 0.05546 0.37185 -0.04924 75 3PZ -0.03721 0.05745 -0.28257 0.08607 -0.32630 76 8 H 1S -0.25373 -0.14030 0.04561 0.14145 -0.04776 77 2S -0.10830 -0.28270 0.09686 -0.35631 0.05022 78 3PX -0.34817 -0.41432 0.08896 -0.27426 -0.02312 79 3PY -0.00016 -0.11034 0.13377 -0.16705 0.18561 80 3PZ -0.04420 -0.01731 -0.30886 -0.04133 -0.41657 81 9 H 1S -0.00162 -0.26772 -0.03306 0.27365 0.00292 82 2S -0.11026 -0.05647 0.07205 -0.02085 -0.06298 83 3PX 0.19731 -0.11134 -0.08389 -0.10380 -0.18484 84 3PY -0.07434 -0.10903 0.05195 0.18472 0.08127 85 3PZ 0.00011 -0.11620 0.22849 -0.08103 -0.00603 86 10 H 1S 0.00162 -0.26772 0.03305 -0.27365 0.00292 87 2S 0.11026 -0.05647 -0.07204 0.02085 -0.06298 88 3PX 0.19731 0.11134 -0.08389 -0.10380 0.18484 89 3PY 0.07434 -0.10903 -0.05196 -0.18472 0.08126 90 3PZ 0.00011 0.11620 0.22849 -0.08103 0.00603 66 67 68 69 70 V V V V V Eigenvalues -- 2.37918 2.39254 2.41188 2.44705 2.48821 1 1 C 1S -0.04686 -0.00189 0.05233 0.00345 0.01685 2 2S -0.24758 0.07937 0.27141 -0.02298 -0.07912 3 2PX -0.21346 0.11851 0.20333 -0.08447 -0.13280 4 2PY -0.04487 -0.05068 0.06818 0.00326 0.32451 5 2PZ -0.03558 -0.06263 -0.08281 -0.00155 -0.05704 6 3S 1.99275 -0.34481 -2.12697 0.00399 -0.74478 7 3PX -1.76857 -0.29308 1.93444 0.09099 -2.38015 8 3PY -0.17697 0.21730 -0.05581 -0.02134 1.76363 9 3PZ 0.23378 -0.11411 -0.33408 -0.11794 0.02396 10 4XX 0.32707 0.04092 -0.39688 -0.08556 0.07126 11 4YY -0.14735 -0.02229 -0.01047 -0.09152 -0.29220 12 4ZZ -0.19981 -0.02336 0.45876 0.15062 0.23293 13 4XY 0.14172 -0.21315 -0.24906 0.05424 0.19631 14 4XZ -0.23397 0.04740 0.04819 -0.27902 -0.06397 15 4YZ -0.29288 -0.08059 0.02468 -0.16182 0.10275 16 2 C 1S -0.00062 -0.00550 -0.00039 0.00068 -0.05116 17 2S 0.03984 -0.10276 -0.01240 0.03828 -0.12500 18 2PX 0.02850 0.01794 -0.06542 -0.00560 -0.26462 19 2PY 0.00187 -0.10651 -0.02140 0.07476 0.22722 20 2PZ -0.04950 -0.01131 -0.01871 -0.03486 -0.01228 21 3S 0.06508 0.49203 -0.24116 -0.06114 2.88426 22 3PX 0.37634 -0.20015 -0.31534 -0.04568 -0.71469 23 3PY 0.50066 0.00380 -0.54485 0.01326 1.41916 24 3PZ -0.24277 -0.02333 0.18873 0.03483 -0.36184 25 4XX -0.12685 0.11867 0.01707 -0.12877 0.23661 26 4YY 0.15617 -0.14093 -0.09958 0.04799 0.09851 27 4ZZ 0.02679 -0.04003 0.00805 0.13044 -0.39063 28 4XY 0.03601 -0.07250 -0.11841 -0.10440 -0.33474 29 4XZ -0.14159 -0.13265 -0.20584 -0.28375 0.01240 30 4YZ 0.01973 0.18805 0.08015 -0.10323 -0.19915 31 3 H 1S 0.00887 0.05257 -0.00650 -0.02746 -0.04567 32 2S 0.37465 -0.19010 -0.34569 0.03366 0.24802 33 3PX 0.00992 0.13701 -0.01623 -0.03084 0.23738 34 3PY 0.05203 -0.07786 -0.01393 -0.03678 -0.12212 35 3PZ 0.08869 0.19571 0.00835 -0.25409 -0.05277 36 4 H 1S -0.02966 -0.08824 0.04035 0.03906 -0.20655 37 2S -0.18837 0.14344 0.16669 -0.01370 0.13441 38 3PX 0.17322 -0.08603 -0.09254 0.12679 -0.12561 39 3PY -0.08675 0.36661 0.21530 -0.00180 -0.05849 40 3PZ 0.29570 0.17388 0.30047 0.39305 0.02467 41 5 C 1S 0.04686 -0.00189 -0.05233 0.00345 -0.01685 42 2S 0.24758 0.07937 -0.27141 -0.02297 0.07913 43 2PX -0.21346 -0.11852 0.20333 0.08447 -0.13279 44 2PY 0.04487 -0.05068 -0.06818 0.00326 -0.32450 45 2PZ -0.03558 0.06263 -0.08281 0.00155 -0.05704 46 3S -1.99275 -0.34484 2.12697 0.00391 0.74475 47 3PX -1.76857 0.29306 1.93443 -0.09101 -2.38014 48 3PY 0.17697 0.21731 0.05581 -0.02131 -1.76362 49 3PZ 0.23378 0.11412 -0.33408 0.11795 0.02397 50 4XX -0.32707 0.04092 0.39688 -0.08557 -0.07126 51 4YY 0.14736 -0.02228 0.01047 -0.09153 0.29219 52 4ZZ 0.19980 -0.02336 -0.45876 0.15064 -0.23292 53 4XY 0.14171 0.21315 -0.24906 -0.05424 0.19630 54 4XZ 0.23397 0.04741 -0.04820 -0.27902 0.06397 55 4YZ -0.29289 0.08059 0.02469 0.16181 0.10275 56 6 C 1S 0.00062 -0.00550 0.00039 0.00068 0.05115 57 2S -0.03984 -0.10276 0.01240 0.03828 0.12499 58 2PX 0.02850 -0.01794 -0.06542 0.00560 -0.26462 59 2PY -0.00187 -0.10651 0.02140 0.07476 -0.22721 60 2PZ -0.04950 0.01130 -0.01871 0.03486 -0.01228 61 3S -0.06509 0.49204 0.24116 -0.06109 -2.88422 62 3PX 0.37634 0.20015 -0.31534 0.04570 -0.71468 63 3PY -0.50066 0.00379 0.54485 0.01327 -1.41914 64 3PZ -0.24277 0.02333 0.18873 -0.03483 -0.36184 65 4XX 0.12685 0.11867 -0.01707 -0.12876 -0.23661 66 4YY -0.15617 -0.14094 0.09959 0.04799 -0.09852 67 4ZZ -0.02679 -0.04002 -0.00805 0.13043 0.39063 68 4XY 0.03601 0.07250 -0.11841 0.10441 -0.33474 69 4XZ 0.14160 -0.13265 0.20584 -0.28375 -0.01240 70 4YZ 0.01974 -0.18805 0.08016 0.10323 -0.19913 71 7 H 1S 0.02966 -0.08824 -0.04035 0.03906 0.20655 72 2S 0.18836 0.14344 -0.16670 -0.01369 -0.13441 73 3PX 0.17322 0.08603 -0.09254 -0.12678 -0.12561 74 3PY 0.08675 0.36661 -0.21530 -0.00180 0.05849 75 3PZ 0.29571 -0.17387 0.30047 -0.39305 0.02467 76 8 H 1S -0.00887 0.05257 0.00650 -0.02746 0.04567 77 2S -0.37465 -0.19010 0.34569 0.03366 -0.24803 78 3PX 0.00992 -0.13701 -0.01623 0.03084 0.23737 79 3PY -0.05203 -0.07786 0.01393 -0.03678 0.12212 80 3PZ 0.08870 -0.19570 0.00835 0.25409 -0.05276 81 9 H 1S -0.10178 0.06407 0.15069 -0.04651 -0.00516 82 2S 0.29707 -0.07984 -0.28182 0.03786 -0.20981 83 3PX 0.16089 0.45628 -0.05894 -0.13771 0.47392 84 3PY -0.04713 -0.07465 0.29753 0.10779 -0.04305 85 3PZ 0.44783 0.20141 0.28788 0.42990 -0.05130 86 10 H 1S 0.10178 0.06407 -0.15070 -0.04650 0.00516 87 2S -0.29707 -0.07985 0.28182 0.03785 0.20981 88 3PX 0.16089 -0.45628 -0.05893 0.13771 0.47391 89 3PY 0.04713 -0.07465 -0.29753 0.10780 0.04305 90 3PZ 0.44784 -0.20140 0.28787 -0.42990 -0.05131 71 72 73 74 75 V V V V V Eigenvalues -- 2.51647 2.52574 2.62158 2.65176 2.68305 1 1 C 1S -0.04633 -0.01402 0.00638 -0.01859 -0.00510 2 2S -0.13426 -0.03389 0.04534 -0.01685 0.01004 3 2PX 0.27974 0.03579 0.05433 0.10982 0.01503 4 2PY -0.28009 -0.02142 0.03828 -0.03226 0.01030 5 2PZ 0.02258 0.08031 -0.01389 0.03619 -0.01245 6 3S 2.27357 0.70664 -0.18070 0.68624 0.05627 7 3PX 0.76750 -0.07348 0.42574 0.29695 -0.03511 8 3PY -0.98163 -0.39684 -0.23710 -0.14299 -0.01243 9 3PZ 0.29904 0.08035 -0.05792 -0.03408 0.08146 10 4XX 0.10588 0.06514 -0.07403 0.20554 0.04843 11 4YY 0.34420 -0.07981 -0.11505 -0.19873 0.15752 12 4ZZ -0.40460 0.02715 0.23168 -0.06682 -0.20513 13 4XY -0.38759 -0.07103 -0.09800 -0.12474 0.02507 14 4XZ -0.08514 0.15434 -0.01049 0.32364 0.39581 15 4YZ -0.09857 -0.28442 -0.28166 -0.42492 0.17695 16 2 C 1S 0.05124 0.00674 0.00400 0.01136 -0.00204 17 2S 0.07566 0.04016 0.01694 -0.03093 -0.02160 18 2PX 0.30065 0.05233 -0.00395 0.02807 0.03463 19 2PY -0.35394 -0.07348 -0.02071 -0.16613 -0.02246 20 2PZ 0.06573 0.01219 -0.01437 -0.00414 -0.00123 21 3S -2.21830 -0.52356 -0.32148 -0.47243 0.02738 22 3PX 0.81958 0.30398 0.06011 0.03023 0.08714 23 3PY -0.97689 -0.09297 -0.16118 -0.36575 -0.02459 24 3PZ 0.07249 0.05517 0.07442 0.12542 -0.04224 25 4XX -0.18843 -0.03161 0.11287 0.12909 -0.11889 26 4YY -0.13747 -0.28586 0.01936 -0.31901 -0.15042 27 4ZZ 0.37118 0.29669 -0.14512 0.21292 0.21954 28 4XY 0.35801 0.01931 0.17850 0.03889 -0.15457 29 4XZ -0.06610 0.09428 0.44389 0.29202 -0.26591 30 4YZ 0.28149 -0.44488 0.06422 -0.30989 -0.23812 31 3 H 1S 0.06025 0.01110 0.01074 0.01229 0.01926 32 2S -0.03709 0.07854 -0.04841 -0.18912 -0.00215 33 3PX -0.23819 -0.14024 0.02752 -0.08898 -0.11834 34 3PY 0.06384 -0.14373 0.07588 -0.17429 -0.04462 35 3PZ 0.15703 -0.53262 0.23332 -0.21317 -0.32784 36 4 H 1S 0.10214 0.00705 0.01884 0.02242 -0.00175 37 2S -0.18784 -0.08443 0.00791 0.08276 -0.06206 38 3PX 0.12110 0.01235 -0.08840 -0.09146 0.04930 39 3PY 0.17437 -0.00638 -0.13589 0.09511 0.14132 40 3PZ 0.04151 -0.07855 -0.44141 -0.23339 0.28924 41 5 C 1S -0.04634 0.01402 -0.00638 -0.01859 -0.00510 42 2S -0.13426 0.03388 -0.04534 -0.01686 0.01004 43 2PX -0.27975 0.03575 0.05432 -0.10982 -0.01503 44 2PY -0.28010 0.02138 -0.03828 -0.03225 0.01030 45 2PZ -0.02260 0.08031 -0.01389 -0.03619 0.01245 46 3S 2.27367 -0.70632 0.18073 0.68624 0.05629 47 3PX -0.76755 -0.07358 0.42573 -0.29691 0.03512 48 3PY -0.98172 0.39671 0.23709 -0.14297 -0.01244 49 3PZ -0.29905 0.08031 -0.05793 0.03408 -0.08146 50 4XX 0.10588 -0.06513 0.07404 0.20555 0.04844 51 4YY 0.34420 0.07987 0.11506 -0.19873 0.15752 52 4ZZ -0.40460 -0.02721 -0.23169 -0.06681 -0.20514 53 4XY 0.38760 -0.07098 -0.09800 0.12473 -0.02507 54 4XZ -0.08512 -0.15436 0.01049 0.32364 0.39580 55 4YZ 0.09862 -0.28441 -0.28166 0.42492 -0.17695 56 6 C 1S 0.05124 -0.00673 -0.00400 0.01136 -0.00204 57 2S 0.07567 -0.04015 -0.01694 -0.03093 -0.02160 58 2PX -0.30066 0.05229 -0.00395 -0.02806 -0.03463 59 2PY -0.35395 0.07343 0.02071 -0.16612 -0.02246 60 2PZ -0.06573 0.01219 -0.01437 0.00414 0.00123 61 3S -2.21844 0.52325 0.32145 -0.47240 0.02738 62 3PX -0.81963 0.30387 0.06011 -0.03023 -0.08714 63 3PY -0.97694 0.09284 0.16117 -0.36573 -0.02459 64 3PZ -0.07251 0.05516 0.07442 -0.12542 0.04224 65 4XX -0.18843 0.03159 -0.11287 0.12910 -0.11889 66 4YY -0.13751 0.28584 -0.01936 -0.31900 -0.15042 67 4ZZ 0.37123 -0.29663 0.14512 0.21291 0.21954 68 4XY -0.35803 0.01925 0.17849 -0.03888 0.15457 69 4XZ -0.06609 -0.09429 -0.44389 0.29203 -0.26591 70 4YZ -0.28143 -0.44492 0.06421 0.30989 0.23812 71 7 H 1S 0.10214 -0.00703 -0.01884 0.02242 -0.00175 72 2S -0.18786 0.08440 -0.00790 0.08276 -0.06206 73 3PX -0.12110 0.01234 -0.08840 0.09146 -0.04930 74 3PY 0.17437 0.00640 0.13589 0.09510 0.14132 75 3PZ -0.04149 -0.07855 -0.44141 0.23339 -0.28924 76 8 H 1S 0.06025 -0.01109 -0.01074 0.01229 0.01926 77 2S -0.03708 -0.07854 0.04841 -0.18912 -0.00215 78 3PX 0.23821 -0.14021 0.02752 0.08898 0.11834 79 3PY 0.06382 0.14374 -0.07588 -0.17429 -0.04463 80 3PZ -0.15695 -0.53264 0.23332 0.21317 0.32783 81 9 H 1S -0.09656 0.01694 0.02952 -0.03012 0.00476 82 2S 0.14916 0.07932 -0.02969 -0.07387 -0.00927 83 3PX -0.21809 0.05549 0.04076 -0.05980 0.09055 84 3PY 0.07421 0.04114 0.17943 0.12952 -0.10489 85 3PZ -0.04011 0.15209 0.30966 0.21986 -0.36067 86 10 H 1S -0.09655 -0.01695 -0.02952 -0.03012 0.00476 87 2S 0.14918 -0.07930 0.02969 -0.07387 -0.00927 88 3PX 0.21809 0.05552 0.04077 0.05980 -0.09055 89 3PY 0.07422 -0.04113 -0.17942 0.12952 -0.10489 90 3PZ 0.04009 0.15209 0.30966 -0.21986 0.36067 76 77 78 79 80 V V V V V Eigenvalues -- 2.71524 2.79323 2.88099 2.93371 3.11832 1 1 C 1S 0.00192 0.06219 -0.08010 -0.00735 0.05623 2 2S -0.02291 0.26122 0.26858 0.31767 -0.16234 3 2PX 0.13342 0.06468 -0.03130 0.17799 -0.27865 4 2PY 0.10757 -0.11946 0.06057 -0.25054 0.11590 5 2PZ -0.05631 0.02402 -0.00556 0.03676 -0.00409 6 3S 0.35550 -2.47420 1.49654 -0.37151 -1.22918 7 3PX 0.34323 0.82196 0.17467 -0.16353 0.92989 8 3PY 0.11152 0.63808 -0.37302 0.08023 -0.15677 9 3PZ -0.03283 -0.22789 0.02556 -0.02417 -0.11421 10 4XX 0.30698 -0.04709 0.55884 -0.03109 0.26458 11 4YY -0.18359 -0.06354 -0.19737 0.19360 -0.36331 12 4ZZ -0.05153 0.30574 -0.49565 -0.10306 0.33375 13 4XY 0.12023 0.29229 -0.14563 -0.24835 0.54053 14 4XZ -0.12727 0.05467 -0.15233 0.15031 -0.03361 15 4YZ 0.20430 0.05924 -0.04323 -0.12607 0.08452 16 2 C 1S 0.01057 0.01820 0.02758 0.04426 -0.04851 17 2S 0.03113 -0.11399 -0.04819 -0.39236 0.52420 18 2PX -0.23036 -0.12765 -0.11197 0.13450 -0.20890 19 2PY -0.11744 0.18992 -0.35577 -0.04929 0.05037 20 2PZ 0.08884 -0.03391 0.11517 -0.02500 0.00167 21 3S -0.33565 0.47899 -0.91867 -0.15078 0.21410 22 3PX -0.38782 -0.64900 0.02017 -0.13305 -0.14047 23 3PY -0.25328 0.29091 -0.49075 0.34520 -0.43608 24 3PZ 0.11157 -0.03232 0.18366 -0.06863 0.15899 25 4XX 0.19540 0.08274 0.12141 0.02664 0.04687 26 4YY -0.13750 -0.07047 -0.13969 -0.23182 0.18241 27 4ZZ 0.03783 0.13686 0.17260 0.31956 -0.29509 28 4XY 0.02975 0.27679 0.24704 0.53424 -0.27981 29 4XZ -0.16687 -0.06075 -0.08721 -0.08391 0.03669 30 4YZ 0.10150 -0.05037 0.08697 0.04887 -0.19354 31 3 H 1S -0.05384 -0.05361 -0.06922 0.06422 -0.19815 32 2S -0.23932 0.12683 -0.32405 0.30418 -0.47414 33 3PX 0.21809 0.41288 0.08164 0.46472 -0.27565 34 3PY -0.35651 -0.01613 -0.41853 0.11762 -0.35642 35 3PZ 0.07014 -0.09966 0.11285 -0.12731 0.13929 36 4 H 1S 0.02784 0.03534 0.05189 0.00013 -0.02326 37 2S 0.41263 0.27398 0.28265 0.17442 -0.05681 38 3PX -0.24853 -0.07299 -0.21959 -0.09600 0.15933 39 3PY 0.04745 -0.44503 0.04566 -0.42427 0.18948 40 3PZ 0.12975 0.15472 0.02165 0.13141 -0.09017 41 5 C 1S 0.00192 -0.06219 0.08010 -0.00735 -0.05623 42 2S -0.02291 -0.26122 -0.26858 0.31767 0.16234 43 2PX -0.13342 0.06468 -0.03130 -0.17799 -0.27865 44 2PY 0.10757 0.11946 -0.06057 -0.25054 -0.11590 45 2PZ 0.05631 0.02402 -0.00556 -0.03676 -0.00409 46 3S 0.35549 2.47421 -1.49654 -0.37151 1.22918 47 3PX -0.34325 0.82195 0.17467 0.16353 0.92989 48 3PY 0.11151 -0.63808 0.37302 0.08023 0.15677 49 3PZ 0.03283 -0.22789 0.02556 0.02417 -0.11421 50 4XX 0.30698 0.04709 -0.55884 -0.03109 -0.26457 51 4YY -0.18359 0.06354 0.19737 0.19360 0.36331 52 4ZZ -0.05153 -0.30574 0.49565 -0.10306 -0.33375 53 4XY -0.12023 0.29229 -0.14563 0.24835 0.54054 54 4XZ -0.12728 -0.05467 0.15234 0.15032 0.03362 55 4YZ -0.20430 0.05924 -0.04323 0.12607 0.08453 56 6 C 1S 0.01057 -0.01820 -0.02758 0.04426 0.04851 57 2S 0.03113 0.11399 0.04819 -0.39236 -0.52420 58 2PX 0.23036 -0.12765 -0.11197 -0.13450 -0.20890 59 2PY -0.11744 -0.18992 0.35577 -0.04929 -0.05037 60 2PZ -0.08884 -0.03391 0.11517 0.02500 0.00167 61 3S -0.33566 -0.47899 0.91867 -0.15078 -0.21411 62 3PX 0.38781 -0.64900 0.02017 0.13305 -0.14047 63 3PY -0.25329 -0.29091 0.49075 0.34520 0.43608 64 3PZ -0.11157 -0.03232 0.18366 0.06863 0.15899 65 4XX 0.19540 -0.08274 -0.12141 0.02664 -0.04687 66 4YY -0.13750 0.07047 0.13969 -0.23182 -0.18241 67 4ZZ 0.03783 -0.13686 -0.17260 0.31956 0.29509 68 4XY -0.02975 0.27679 0.24705 -0.53424 -0.27981 69 4XZ -0.16686 0.06075 0.08721 -0.08390 -0.03668 70 4YZ -0.10150 -0.05037 0.08697 -0.04887 -0.19354 71 7 H 1S 0.02784 -0.03534 -0.05189 0.00013 0.02326 72 2S 0.41263 -0.27397 -0.28265 0.17442 0.05681 73 3PX 0.24853 -0.07299 -0.21959 0.09600 0.15933 74 3PY 0.04744 0.44503 -0.04565 -0.42427 -0.18948 75 3PZ -0.12975 0.15471 0.02165 -0.13141 -0.09017 76 8 H 1S -0.05384 0.05361 0.06922 0.06422 0.19815 77 2S -0.23932 -0.12683 0.32405 0.30418 0.47414 78 3PX -0.21809 0.41288 0.08164 -0.46472 -0.27565 79 3PY -0.35651 0.01613 0.41853 0.11762 0.35642 80 3PZ -0.07014 -0.09967 0.11285 0.12731 0.13929 81 9 H 1S -0.05668 0.02820 -0.08873 0.01870 0.07473 82 2S -0.23349 -0.11348 -0.22567 0.00771 0.10399 83 3PX -0.29830 -0.30875 -0.01432 0.15014 -0.42578 84 3PY 0.32946 0.06650 0.37891 -0.02145 0.03432 85 3PZ -0.16762 0.00783 -0.10114 0.00942 0.06701 86 10 H 1S -0.05668 -0.02820 0.08873 0.01870 -0.07473 87 2S -0.23349 0.11348 0.22567 0.00771 -0.10398 88 3PX 0.29830 -0.30875 -0.01432 -0.15014 -0.42578 89 3PY 0.32947 -0.06650 -0.37891 -0.02145 -0.03432 90 3PZ 0.16761 0.00783 -0.10114 -0.00942 0.06701 81 82 83 84 85 V V V V V Eigenvalues -- 3.24003 3.27742 3.38917 3.47523 3.56121 1 1 C 1S -0.02770 0.00024 0.05741 -0.06099 0.03700 2 2S 0.39210 0.24875 -0.11577 0.14784 -0.30780 3 2PX 0.11551 0.26900 -0.05939 -0.08137 0.07322 4 2PY 0.30779 0.20130 -0.38337 0.36376 -0.10849 5 2PZ -0.09249 -0.08958 0.10101 -0.09253 0.00913 6 3S -0.09304 -0.43021 -0.85721 0.93377 -0.20607 7 3PX 0.00290 0.14225 -0.24872 0.31009 -0.15247 8 3PY 0.42625 0.55870 -0.01021 -0.24194 -0.17561 9 3PZ -0.16007 -0.10522 0.02345 0.00160 0.06989 10 4XX -0.17323 -0.25929 0.12458 0.04044 0.35251 11 4YY 0.27997 0.36545 -0.07454 -0.18902 -0.22858 12 4ZZ -0.11827 -0.02942 0.24653 -0.25991 0.13224 13 4XY 0.26777 0.19227 -0.30863 0.52430 -0.13542 14 4XZ -0.06194 -0.02169 0.16223 -0.13391 0.03567 15 4YZ -0.20396 -0.11235 0.16313 -0.10951 0.18314 16 2 C 1S -0.04352 -0.04493 -0.08120 0.07587 -0.01144 17 2S 0.23102 0.30968 0.36379 -0.22717 0.05588 18 2PX 0.29264 0.40511 0.10119 -0.03269 0.44534 19 2PY -0.05871 0.00095 -0.38958 0.48505 0.27767 20 2PZ -0.03088 -0.06164 0.10120 -0.14244 -0.15266 21 3S 0.77354 0.80825 0.99487 -1.17835 0.07248 22 3PX -0.08156 0.14211 -0.08393 0.22744 0.34333 23 3PY 0.09726 0.12403 0.05467 -0.09085 0.24212 24 3PZ -0.00705 -0.06663 -0.00045 -0.01028 -0.12259 25 4XX 0.28949 0.38160 -0.02729 0.26019 0.72359 26 4YY -0.06337 -0.22211 -0.00467 -0.09608 -0.69547 27 4ZZ -0.22894 -0.23141 -0.35809 0.29984 -0.11946 28 4XY 0.19372 0.20404 0.45588 -0.56211 -0.20891 29 4XZ -0.14512 -0.20138 -0.21722 0.18492 -0.08782 30 4YZ -0.11099 -0.04528 -0.24144 0.23341 0.25185 31 3 H 1S -0.15442 -0.03066 -0.41208 0.46373 0.45432 32 2S -0.08811 -0.05339 -0.28644 0.34130 0.25952 33 3PX -0.02823 0.03221 -0.08692 0.10475 0.28913 34 3PY -0.22028 -0.10603 -0.62641 0.63915 0.47269 35 3PZ 0.06758 0.02888 0.19109 -0.22586 -0.18939 36 4 H 1S -0.33840 -0.45822 -0.19731 0.05049 -0.50111 37 2S -0.22069 -0.39994 -0.17480 0.07233 -0.31010 38 3PX 0.60209 0.77209 0.31622 -0.08460 0.62429 39 3PY -0.05893 -0.05475 -0.11404 0.17222 0.12452 40 3PZ -0.08309 -0.09186 -0.01073 -0.03249 -0.13007 41 5 C 1S -0.02770 -0.00024 0.05741 0.06099 0.03700 42 2S 0.39210 -0.24875 -0.11577 -0.14784 -0.30780 43 2PX -0.11552 0.26900 0.05939 -0.08137 -0.07323 44 2PY 0.30779 -0.20130 -0.38337 -0.36376 -0.10849 45 2PZ 0.09250 -0.08958 -0.10101 -0.09253 -0.00913 46 3S -0.09304 0.43021 -0.85721 -0.93377 -0.20607 47 3PX -0.00290 0.14225 0.24872 0.31009 0.15247 48 3PY 0.42626 -0.55870 -0.01021 0.24194 -0.17561 49 3PZ 0.16008 -0.10522 -0.02345 0.00160 -0.06990 50 4XX -0.17324 0.25929 0.12459 -0.04044 0.35251 51 4YY 0.27997 -0.36545 -0.07454 0.18902 -0.22858 52 4ZZ -0.11827 0.02942 0.24653 0.25991 0.13224 53 4XY -0.26777 0.19227 0.30863 0.52430 0.13542 54 4XZ -0.06194 0.02169 0.16223 0.13392 0.03567 55 4YZ 0.20396 -0.11235 -0.16314 -0.10951 -0.18315 56 6 C 1S -0.04352 0.04493 -0.08120 -0.07587 -0.01144 57 2S 0.23102 -0.30968 0.36379 0.22717 0.05588 58 2PX -0.29264 0.40511 -0.10119 -0.03269 -0.44534 59 2PY -0.05871 -0.00095 -0.38958 -0.48505 0.27767 60 2PZ 0.03088 -0.06164 -0.10120 -0.14244 0.15266 61 3S 0.77354 -0.80824 0.99488 1.17835 0.07248 62 3PX 0.08156 0.14211 0.08393 0.22744 -0.34333 63 3PY 0.09726 -0.12403 0.05467 0.09085 0.24212 64 3PZ 0.00705 -0.06663 0.00045 -0.01028 0.12260 65 4XX 0.28949 -0.38160 -0.02729 -0.26019 0.72358 66 4YY -0.06338 0.22211 -0.00467 0.09608 -0.69547 67 4ZZ -0.22894 0.23140 -0.35809 -0.29984 -0.11946 68 4XY -0.19372 0.20404 -0.45588 -0.56211 0.20891 69 4XZ -0.14512 0.20138 -0.21722 -0.18492 -0.08782 70 4YZ 0.11099 -0.04528 0.24144 0.23341 -0.25185 71 7 H 1S -0.33840 0.45822 -0.19731 -0.05049 -0.50111 72 2S -0.22069 0.39994 -0.17481 -0.07233 -0.31010 73 3PX -0.60210 0.77209 -0.31622 -0.08460 -0.62429 74 3PY -0.05893 0.05475 -0.11404 -0.17222 0.12452 75 3PZ 0.08310 -0.09186 0.01073 -0.03249 0.13008 76 8 H 1S -0.15442 0.03066 -0.41208 -0.46373 0.45432 77 2S -0.08811 0.05339 -0.28644 -0.34130 0.25952 78 3PX 0.02822 0.03221 0.08692 0.10475 -0.28913 79 3PY -0.22028 0.10603 -0.62641 -0.63915 0.47269 80 3PZ -0.06757 0.02888 -0.19109 -0.22586 0.18939 81 9 H 1S -0.40826 -0.34364 0.36140 -0.28050 0.23010 82 2S -0.39628 -0.35854 0.31822 -0.21670 0.17884 83 3PX 0.34705 0.24041 -0.16260 -0.04501 -0.23955 84 3PY 0.61331 0.47500 -0.50842 0.46241 -0.20165 85 3PZ -0.17138 -0.18057 0.12981 -0.11213 0.05795 86 10 H 1S -0.40827 0.34363 0.36140 0.28050 0.23010 87 2S -0.39629 0.35854 0.31822 0.21670 0.17884 88 3PX -0.34705 0.24041 0.16260 -0.04501 0.23955 89 3PY 0.61332 -0.47500 -0.50842 -0.46241 -0.20165 90 3PZ 0.17139 -0.18058 -0.12981 -0.11214 -0.05795 86 87 88 89 90 V V V V V Eigenvalues -- 3.78220 4.13721 4.23444 4.38320 4.62833 1 1 C 1S 0.01057 -0.28695 0.19145 0.17496 -0.26817 2 2S 0.00246 1.81041 -1.18491 -0.96533 1.68612 3 2PX -0.16475 -0.04946 -0.13972 0.20288 -0.03766 4 2PY -0.25887 -0.10130 0.09726 -0.11189 0.06290 5 2PZ 0.09642 0.03006 -0.01043 0.00337 -0.01708 6 3S -0.15801 0.77281 -0.80417 -0.90567 1.61115 7 3PX -0.25174 -0.00034 0.31569 -0.07790 -0.12842 8 3PY -0.25317 -0.16702 0.12490 0.26697 -0.28431 9 3PZ 0.08927 0.09478 -0.03684 -0.08355 0.07139 10 4XX 0.55121 -0.98242 0.82876 0.67908 -1.46711 11 4YY -0.56258 -1.23961 0.68571 0.94754 -1.35436 12 4ZZ 0.04093 -1.10576 0.74309 0.64116 -0.95800 13 4XY -0.50649 -0.08132 0.03351 -0.06995 0.07953 14 4XZ 0.00546 -0.01060 -0.03626 0.01224 0.07036 15 4YZ 0.22787 0.06888 0.00799 -0.12504 0.08979 16 2 C 1S -0.02869 -0.16143 0.27300 -0.28022 0.17333 17 2S 0.09412 1.19533 -1.75984 1.69598 -1.05990 18 2PX 0.35363 -0.10833 0.07658 0.03750 -0.08877 19 2PY 0.09601 0.14042 -0.09993 -0.05691 0.10812 20 2PZ -0.08872 -0.01556 0.01965 0.00153 -0.02338 21 3S 0.18474 0.05651 -0.64885 1.33435 -1.01183 22 3PX 0.27344 0.27814 0.02809 -0.23516 0.16162 23 3PY 0.19154 -0.04784 -0.05583 0.12384 -0.13368 24 3PZ -0.09408 -0.05835 -0.00560 0.01414 0.02893 25 4XX 0.62543 -0.65867 1.24637 -1.37433 0.91981 26 4YY -0.75070 -0.70603 1.09283 -1.31645 1.00308 27 4ZZ -0.16591 -0.62373 1.04230 -1.01800 0.60134 28 4XY -0.08428 -0.09737 0.06257 0.06452 -0.07691 29 4XZ -0.09038 0.03889 -0.05896 0.05626 -0.03671 30 4YZ 0.23336 0.05353 -0.03958 0.09576 -0.14262 31 3 H 1S 0.35816 0.18644 -0.16704 0.19343 -0.18468 32 2S 0.14344 -0.03491 0.10607 -0.20874 0.10175 33 3PX 0.27105 0.05245 -0.07619 0.08873 -0.08143 34 3PY 0.30052 0.11473 -0.15263 0.20363 -0.20164 35 3PZ -0.13131 -0.04015 0.05970 -0.07927 0.07215 36 4 H 1S -0.43513 0.08690 -0.23112 0.24630 -0.15892 37 2S -0.24766 -0.20810 0.11312 -0.10977 0.08577 38 3PX 0.48498 -0.06994 0.22119 -0.26373 0.19144 39 3PY 0.10541 -0.00479 0.03863 -0.03670 0.00758 40 3PZ -0.11457 0.01717 -0.04256 0.04830 -0.03619 41 5 C 1S -0.01057 -0.28695 -0.19145 0.17496 0.26817 42 2S -0.00246 1.81041 1.18491 -0.96533 -1.68612 43 2PX -0.16475 0.04946 -0.13972 -0.20287 -0.03766 44 2PY 0.25886 -0.10130 -0.09726 -0.11189 -0.06290 45 2PZ 0.09642 -0.03006 -0.01043 -0.00337 -0.01708 46 3S 0.15801 0.77281 0.80417 -0.90567 -1.61115 47 3PX -0.25174 0.00034 0.31569 0.07790 -0.12842 48 3PY 0.25317 -0.16702 -0.12490 0.26697 0.28431 49 3PZ 0.08927 -0.09478 -0.03684 0.08355 0.07139 50 4XX -0.55121 -0.98242 -0.82876 0.67908 1.46711 51 4YY 0.56257 -1.23961 -0.68571 0.94754 1.35436 52 4ZZ -0.04093 -1.10576 -0.74309 0.64116 0.95800 53 4XY -0.50649 0.08132 0.03351 0.06995 0.07953 54 4XZ -0.00546 -0.01060 0.03626 0.01224 -0.07036 55 4YZ 0.22788 -0.06889 0.00799 0.12505 0.08979 56 6 C 1S 0.02869 -0.16143 -0.27300 -0.28022 -0.17334 57 2S -0.09412 1.19533 1.75985 1.69598 1.05990 58 2PX 0.35363 0.10833 0.07658 -0.03750 -0.08877 59 2PY -0.09601 0.14042 0.09993 -0.05691 -0.10812 60 2PZ -0.08872 0.01556 0.01965 -0.00153 -0.02338 61 3S -0.18474 0.05651 0.64885 1.33434 1.01183 62 3PX 0.27344 -0.27814 0.02809 0.23516 0.16162 63 3PY -0.19154 -0.04784 0.05583 0.12384 0.13368 64 3PZ -0.09408 0.05835 -0.00560 -0.01414 0.02894 65 4XX -0.62543 -0.65867 -1.24637 -1.37433 -0.91981 66 4YY 0.75070 -0.70603 -1.09283 -1.31645 -1.00309 67 4ZZ 0.16591 -0.62372 -1.04230 -1.01800 -0.60134 68 4XY -0.08428 0.09737 0.06257 -0.06452 -0.07691 69 4XZ 0.09039 0.03889 0.05896 0.05626 0.03671 70 4YZ 0.23336 -0.05353 -0.03958 -0.09576 -0.14262 71 7 H 1S 0.43513 0.08690 0.23112 0.24630 0.15892 72 2S 0.24766 -0.20810 -0.11312 -0.10977 -0.08577 73 3PX 0.48498 0.06994 0.22119 0.26373 0.19144 74 3PY -0.10541 -0.00479 -0.03863 -0.03670 -0.00758 75 3PZ -0.11458 -0.01717 -0.04256 -0.04830 -0.03620 76 8 H 1S -0.35816 0.18644 0.16704 0.19343 0.18468 77 2S -0.14344 -0.03491 -0.10607 -0.20874 -0.10175 78 3PX 0.27105 -0.05245 -0.07619 -0.08872 -0.08143 79 3PY -0.30052 0.11473 0.15264 0.20363 0.20164 80 3PZ -0.13131 0.04015 0.05970 0.07927 0.07214 81 9 H 1S 0.46351 0.24212 -0.09877 -0.18942 0.22256 82 2S 0.25847 -0.10441 0.03985 0.01467 -0.06413 83 3PX -0.27167 -0.10679 0.04072 0.08665 -0.10371 84 3PY -0.43390 -0.17002 0.06078 0.18857 -0.24567 85 3PZ 0.16370 0.04552 -0.02435 -0.04618 0.08343 86 10 H 1S -0.46351 0.24212 0.09877 -0.18942 -0.22256 87 2S -0.25847 -0.10441 -0.03986 0.01467 0.06413 88 3PX -0.27167 0.10679 0.04072 -0.08665 -0.10371 89 3PY 0.43390 -0.17002 -0.06078 0.18857 0.24567 90 3PZ 0.16370 -0.04552 -0.02435 0.04618 0.08344 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05307 2 2S -0.06573 0.33276 3 2PX -0.00329 0.00198 0.40700 4 2PY 0.00331 -0.00920 -0.01008 0.41698 5 2PZ -0.00008 0.00140 -0.00491 -0.02114 0.33209 6 3S -0.15523 0.25000 -0.03380 0.02307 -0.00913 7 3PX 0.00527 -0.00821 0.12298 0.01600 0.01719 8 3PY -0.00826 0.02384 0.01466 0.11468 0.02605 9 3PZ 0.00097 -0.00452 0.01123 0.02264 0.20718 10 4XX -0.01644 -0.00425 -0.01444 -0.00149 0.00340 11 4YY -0.01587 -0.00530 0.01112 0.00526 -0.00824 12 4ZZ -0.01162 -0.01543 0.00022 0.00160 0.00351 13 4XY 0.00055 -0.00170 -0.00292 0.01564 -0.00268 14 4XZ 0.00060 -0.00142 0.00378 -0.00180 0.00529 15 4YZ 0.00132 -0.00307 -0.00407 -0.00619 -0.00736 16 2 C 1S 0.02039 -0.04018 -0.05011 0.07069 -0.01122 17 2S -0.03990 0.07057 0.09836 -0.14010 0.02272 18 2PX 0.05374 -0.10862 -0.08849 0.17519 0.01411 19 2PY -0.06693 0.13689 0.16598 -0.16244 0.10897 20 2PZ 0.01093 -0.02348 0.00850 0.10603 0.27884 21 3S -0.01109 0.03836 0.08155 -0.14232 0.01958 22 3PX 0.01054 -0.03028 -0.02381 0.06712 0.01961 23 3PY -0.01367 0.03368 0.06798 -0.04874 0.06516 24 3PZ 0.00242 -0.00589 0.01209 0.06442 0.19980 25 4XX 0.00033 -0.00154 -0.01386 -0.00097 0.00032 26 4YY -0.00242 0.00320 0.00730 0.01069 0.00154 27 4ZZ 0.00241 -0.00507 -0.00460 0.00631 -0.00426 28 4XY 0.00534 -0.01077 -0.00326 0.01047 -0.00336 29 4XZ -0.00121 0.00258 0.00148 -0.00433 -0.00780 30 4YZ 0.00081 -0.00113 -0.00161 0.00017 0.01061 31 3 H 1S 0.01112 -0.02802 -0.00918 0.03968 -0.00922 32 2S 0.01410 -0.03385 0.00567 0.08266 -0.02361 33 3PX 0.00082 -0.00164 -0.00174 0.00312 0.00068 34 3PY -0.00063 0.00135 0.00240 -0.00399 0.00312 35 3PZ 0.00000 -0.00003 0.00050 0.00265 0.00663 36 4 H 1S 0.01283 -0.02866 -0.03489 0.01875 0.00065 37 2S 0.01552 -0.03072 -0.07150 0.02722 0.00500 38 3PX 0.00034 -0.00079 -0.00290 0.00283 0.00085 39 3PY -0.00096 0.00201 0.00351 -0.00248 0.00230 40 3PZ 0.00021 -0.00046 0.00049 0.00233 0.00683 41 5 C 1S 0.01472 -0.02818 0.07229 0.00288 -0.01192 42 2S -0.02818 0.04982 -0.15131 -0.00402 0.02234 43 2PX -0.07229 0.15131 -0.30595 -0.00977 0.05387 44 2PY 0.00288 -0.00402 0.00977 0.00601 -0.00605 45 2PZ 0.01192 -0.02234 0.05387 0.00605 0.07797 46 3S -0.00620 0.02608 -0.14105 -0.03348 0.05485 47 3PX -0.01047 0.03205 -0.09750 0.01096 0.02225 48 3PY 0.00725 -0.01757 -0.01108 0.03126 -0.01911 49 3PZ 0.00375 -0.00727 0.01665 0.00987 0.03522 50 4XX -0.00744 0.01298 -0.00684 -0.00085 0.00352 51 4YY 0.00298 -0.00704 0.01203 0.00034 -0.00226 52 4ZZ 0.00181 -0.00398 0.00541 0.00028 -0.00331 53 4XY -0.00031 0.00011 0.00008 0.01214 0.00046 54 4XZ 0.00147 -0.00263 0.00392 0.00017 0.01103 55 4YZ 0.00058 -0.00116 0.00158 -0.00261 0.00017 56 6 C 1S -0.00395 0.00901 -0.01459 -0.00733 -0.00036 57 2S 0.00737 -0.01820 0.03349 0.01642 0.00213 58 2PX 0.01361 -0.03439 0.04444 0.01697 -0.00602 59 2PY 0.00476 -0.01475 0.02735 0.00450 -0.00849 60 2PZ 0.00028 0.00091 -0.00255 0.01203 -0.02263 61 3S 0.01271 -0.02870 0.03163 0.07270 0.00653 62 3PX 0.00834 -0.01833 0.00708 0.01394 -0.02028 63 3PY 0.00323 -0.00743 0.02087 0.01360 -0.01163 64 3PZ 0.00026 -0.00028 0.00090 0.01480 -0.03490 65 4XX -0.00238 0.00518 -0.01188 -0.00163 0.00044 66 4YY 0.00157 -0.00300 0.00568 -0.00025 -0.00084 67 4ZZ -0.00034 0.00053 -0.00003 0.00017 0.00051 68 4XY -0.00035 0.00061 -0.00391 -0.00040 -0.00058 69 4XZ 0.00028 -0.00070 0.00115 0.00059 0.00229 70 4YZ 0.00077 -0.00136 0.00262 0.00039 0.00136 71 7 H 1S -0.00915 0.02187 -0.03789 -0.00669 0.00065 72 2S -0.01141 0.02784 -0.06755 -0.02062 -0.01022 73 3PX 0.00024 -0.00036 0.00105 -0.00007 -0.00026 74 3PY 0.00020 -0.00050 0.00128 -0.00001 0.00015 75 3PZ 0.00007 -0.00007 0.00007 0.00025 -0.00093 76 8 H 1S 0.00685 -0.01442 0.02847 0.00665 0.00515 77 2S 0.00756 -0.01508 0.04401 -0.00294 -0.01850 78 3PX 0.00006 -0.00029 0.00063 -0.00023 -0.00101 79 3PY 0.00022 -0.00067 0.00142 0.00017 -0.00008 80 3PZ 0.00014 -0.00023 0.00033 0.00051 -0.00062 81 9 H 1S -0.06064 0.11659 0.10475 0.23399 -0.07230 82 2S -0.01635 0.03524 0.09910 0.21766 -0.07007 83 3PX 0.00228 -0.00411 0.00433 -0.00582 0.00209 84 3PY 0.00528 -0.00959 -0.00587 -0.00377 0.00358 85 3PZ -0.00159 0.00288 0.00209 0.00388 0.00667 86 10 H 1S 0.01241 -0.02812 0.04472 -0.01846 -0.00403 87 2S 0.01507 -0.03058 0.08420 -0.04039 -0.01527 88 3PX -0.00086 0.00176 -0.00481 0.00064 0.00169 89 3PY -0.00037 0.00075 -0.00059 -0.00018 -0.00066 90 3PZ 0.00003 -0.00009 0.00058 0.00017 0.00119 6 7 8 9 10 6 3S 0.21334 7 3PX -0.01919 0.04275 8 3PY 0.02251 0.00853 0.04141 9 3PZ -0.00626 0.01705 0.02562 0.13399 10 4XX -0.00211 -0.00313 -0.00185 0.00167 0.00140 11 4YY -0.00358 0.00252 0.00115 -0.00436 -0.00069 12 4ZZ -0.01065 0.00055 -0.00020 0.00250 0.00024 13 4XY 0.00111 -0.00001 0.00318 -0.00029 -0.00017 14 4XZ -0.00035 0.00126 -0.00021 0.00403 0.00000 15 4YZ -0.00278 -0.00167 -0.00272 -0.00546 0.00026 16 2 C 1S -0.00494 -0.00655 0.01006 -0.00173 0.00005 17 2S 0.02288 0.01938 -0.02821 0.00512 -0.00121 18 2PX -0.07399 0.00101 0.02971 0.02256 0.01447 19 2PY 0.08081 0.05892 -0.02197 0.05993 0.00094 20 2PZ -0.00765 0.01855 0.05440 0.19098 -0.00047 21 3S -0.00148 0.01185 -0.02681 0.00216 -0.00148 22 3PX -0.01722 0.00343 0.01258 0.01919 0.00530 23 3PY 0.01495 0.02581 -0.00246 0.03912 0.00014 24 3PZ 0.00376 0.01673 0.03494 0.13694 0.00092 25 4XX -0.00045 -0.00340 -0.00125 -0.00047 0.00097 26 4YY 0.00308 0.00203 0.00404 0.00219 -0.00079 27 4ZZ -0.00243 -0.00120 0.00090 -0.00226 0.00003 28 4XY -0.00747 -0.00068 0.00169 -0.00116 0.00005 29 4XZ 0.00195 -0.00033 -0.00163 -0.00526 -0.00021 30 4YZ -0.00085 0.00053 0.00077 0.00671 0.00033 31 3 H 1S -0.02139 -0.01436 0.01201 -0.00191 -0.00552 32 2S -0.02374 -0.00547 0.02244 -0.00772 -0.00625 33 3PX -0.00102 -0.00036 0.00067 0.00071 0.00016 34 3PY 0.00024 0.00021 -0.00052 0.00173 -0.00021 35 3PZ 0.00038 0.00083 0.00127 0.00456 0.00010 36 4 H 1S -0.03011 0.00131 -0.00424 0.00069 0.00977 37 2S -0.02464 -0.00891 -0.00260 0.00227 0.00965 38 3PX 0.00051 -0.00095 0.00090 0.00071 -0.00020 39 3PY 0.00118 0.00124 -0.00026 0.00139 -0.00002 40 3PZ -0.00029 0.00066 0.00120 0.00468 0.00009 41 5 C 1S -0.00620 0.01047 0.00725 -0.00375 -0.00744 42 2S 0.02608 -0.03205 -0.01757 0.00727 0.01298 43 2PX 0.14105 -0.09750 0.01108 0.01665 0.00684 44 2PY -0.03348 -0.01096 0.03126 -0.00987 -0.00085 45 2PZ -0.05485 0.02225 0.01911 0.03522 -0.00352 46 3S 0.00544 -0.02888 -0.01907 0.02507 0.01275 47 3PX 0.02888 -0.02659 0.00488 0.00929 0.00317 48 3PY -0.01907 -0.00488 0.01093 -0.00985 0.00126 49 3PZ -0.02507 0.00929 0.00985 0.01349 -0.00186 50 4XX 0.01275 -0.00317 0.00126 0.00186 -0.00008 51 4YY -0.00886 0.00406 0.00051 -0.00131 -0.00041 52 4ZZ -0.00228 0.00104 0.00031 -0.00166 -0.00046 53 4XY 0.00269 0.00093 0.00234 0.00176 0.00005 54 4XZ -0.00174 0.00195 0.00075 0.00764 0.00006 55 4YZ -0.00178 0.00059 -0.00071 0.00028 0.00017 56 6 C 1S 0.00662 -0.00767 0.00117 -0.00333 -0.00064 57 2S -0.01257 0.01491 -0.00067 0.00811 0.00132 58 2PX -0.06530 0.04422 -0.02050 0.00127 0.00334 59 2PY 0.02808 0.01102 -0.02836 0.00607 0.00367 60 2PZ -0.00502 -0.00178 -0.00046 -0.02676 -0.00256 61 3S -0.01561 0.01780 0.01433 0.01574 0.00062 62 3PX -0.02658 0.01175 -0.00704 -0.01152 0.00062 63 3PY 0.01048 0.00665 -0.00706 -0.00050 0.00057 64 3PZ -0.00994 -0.00002 0.00139 -0.03086 -0.00235 65 4XX 0.00702 -0.00473 -0.00018 -0.00044 0.00016 66 4YY -0.00542 0.00242 0.00003 -0.00035 0.00003 67 4ZZ -0.00003 -0.00012 0.00055 -0.00001 -0.00016 68 4XY 0.00165 -0.00056 -0.00188 -0.00022 0.00044 69 4XZ -0.00139 0.00095 -0.00004 0.00123 0.00000 70 4YZ -0.00312 0.00127 0.00053 0.00046 -0.00009 71 7 H 1S 0.04723 -0.02920 0.00856 -0.00188 -0.00102 72 2S 0.05186 -0.03823 0.00151 -0.01154 -0.00035 73 3PX 0.00047 -0.00011 0.00012 -0.00010 -0.00005 74 3PY 0.00019 0.00049 -0.00049 0.00034 0.00004 75 3PZ -0.00058 0.00016 -0.00012 -0.00091 -0.00006 76 8 H 1S -0.04507 0.01585 0.01253 0.00346 -0.00093 77 2S -0.04797 0.01711 0.00897 -0.01314 -0.00213 78 3PX -0.00035 0.00043 -0.00069 -0.00062 0.00000 79 3PY -0.00117 0.00087 -0.00012 0.00024 0.00005 80 3PZ -0.00098 0.00024 0.00022 -0.00066 -0.00008 81 9 H 1S 0.09989 0.03505 0.07207 -0.02303 -0.00760 82 2S 0.03593 0.03497 0.05933 -0.02209 -0.00706 83 3PX -0.00399 0.00133 -0.00164 0.00101 -0.00005 84 3PY -0.00725 -0.00156 -0.00172 0.00184 0.00033 85 3PZ 0.00217 0.00117 0.00203 0.00461 -0.00004 86 10 H 1S -0.06313 0.01318 0.00438 -0.00856 0.00182 87 2S -0.06526 0.02147 0.00179 -0.01583 -0.00173 88 3PX 0.00080 -0.00140 0.00065 0.00070 0.00021 89 3PY 0.00188 -0.00055 0.00017 -0.00027 -0.00023 90 3PZ -0.00028 0.00028 0.00025 0.00049 -0.00014 11 12 13 14 15 11 4YY 0.00123 12 4ZZ 0.00033 0.00090 13 4XY 0.00030 0.00014 0.00113 14 4XZ -0.00008 0.00006 -0.00018 0.00068 15 4YZ -0.00011 0.00004 -0.00025 -0.00023 0.00045 16 2 C 1S -0.00226 0.00226 0.00548 -0.00116 0.00072 17 2S 0.00307 -0.00474 -0.01079 0.00253 -0.00111 18 2PX -0.00728 0.00422 0.00241 -0.00092 0.00183 19 2PY -0.01066 -0.00513 -0.00929 0.00348 0.00019 20 2PZ -0.00171 0.00414 0.00320 0.00860 -0.01039 21 3S 0.00270 -0.00308 -0.01139 0.00271 -0.00013 22 3PX -0.00274 0.00117 0.00088 0.00086 -0.00025 23 3PY -0.00385 -0.00081 -0.00323 0.00180 -0.00059 24 3PZ -0.00294 0.00232 0.00141 0.00685 -0.00704 25 4XX -0.00082 0.00005 -0.00008 -0.00021 0.00036 26 4YY 0.00063 -0.00002 0.00058 0.00009 -0.00048 27 4ZZ 0.00000 0.00027 0.00050 -0.00016 0.00013 28 4XY 0.00047 0.00045 0.00044 -0.00003 -0.00004 29 4XZ 0.00013 -0.00019 -0.00008 -0.00010 0.00021 30 4YZ -0.00051 0.00017 -0.00005 0.00018 -0.00015 31 3 H 1S 0.00976 0.00084 0.00189 0.00087 -0.00346 32 2S 0.00966 0.00151 0.00479 -0.00057 -0.00324 33 3PX 0.00003 0.00005 0.00001 0.00005 -0.00006 34 3PY 0.00025 -0.00007 -0.00023 0.00015 -0.00017 35 3PZ -0.00025 0.00009 0.00008 0.00019 -0.00018 36 4 H 1S -0.00496 0.00002 -0.00395 -0.00058 0.00227 37 2S -0.00623 0.00067 -0.00162 -0.00161 0.00258 38 3PX 0.00002 0.00012 0.00036 -0.00001 -0.00007 39 3PY -0.00016 -0.00006 -0.00013 0.00010 -0.00003 40 3PZ -0.00011 0.00008 0.00000 0.00023 -0.00023 41 5 C 1S 0.00298 0.00181 0.00031 0.00147 -0.00058 42 2S -0.00704 -0.00398 -0.00011 -0.00263 0.00116 43 2PX -0.01203 -0.00541 0.00008 -0.00392 0.00158 44 2PY 0.00034 0.00028 -0.01214 0.00017 0.00261 45 2PZ 0.00226 0.00331 0.00046 -0.01103 0.00017 46 3S -0.00886 -0.00228 -0.00269 -0.00174 0.00178 47 3PX -0.00406 -0.00104 0.00093 -0.00195 0.00059 48 3PY 0.00051 0.00031 -0.00234 0.00075 0.00071 49 3PZ 0.00131 0.00166 0.00176 -0.00764 0.00028 50 4XX -0.00041 -0.00046 -0.00005 0.00006 -0.00017 51 4YY 0.00056 0.00031 -0.00011 -0.00017 0.00008 52 4ZZ 0.00031 0.00021 -0.00002 0.00020 0.00003 53 4XY 0.00011 0.00002 0.00086 0.00006 -0.00033 54 4XZ -0.00017 0.00020 -0.00006 0.00058 -0.00035 55 4YZ -0.00008 -0.00003 -0.00033 0.00035 0.00003 56 6 C 1S -0.00044 -0.00024 -0.00183 -0.00044 0.00058 57 2S 0.00088 0.00032 0.00379 0.00093 -0.00115 58 2PX 0.00144 -0.00003 0.00651 -0.00080 -0.00069 59 2PY 0.00027 -0.00059 0.00397 0.00450 -0.00267 60 2PZ 0.00291 0.00118 0.00495 -0.01264 0.00158 61 3S 0.00177 0.00114 0.00601 0.00094 -0.00218 62 3PX 0.00144 0.00023 0.00313 -0.00143 0.00016 63 3PY 0.00091 -0.00024 0.00156 0.00273 -0.00132 64 3PZ 0.00284 0.00069 0.00366 -0.00950 0.00161 65 4XX -0.00039 -0.00016 -0.00002 -0.00016 0.00007 66 4YY 0.00016 0.00005 -0.00032 0.00016 0.00006 67 4ZZ 0.00001 0.00003 -0.00013 -0.00014 0.00004 68 4XY -0.00019 -0.00011 0.00028 0.00002 -0.00003 69 4XZ 0.00005 0.00007 0.00018 -0.00026 -0.00005 70 4YZ 0.00012 0.00010 0.00005 -0.00038 0.00004 71 7 H 1S -0.00104 -0.00013 -0.00145 -0.00042 0.00017 72 2S -0.00174 -0.00057 -0.00177 -0.00090 0.00091 73 3PX 0.00005 0.00003 0.00005 -0.00003 -0.00002 74 3PY 0.00002 0.00000 0.00005 0.00012 -0.00006 75 3PZ 0.00008 0.00002 0.00012 -0.00032 0.00006 76 8 H 1S 0.00088 0.00050 -0.00083 0.00010 0.00060 77 2S 0.00223 0.00035 -0.00207 -0.00067 0.00124 78 3PX 0.00008 -0.00001 0.00011 -0.00005 -0.00001 79 3PY 0.00002 -0.00001 0.00010 0.00013 -0.00003 80 3PZ 0.00010 0.00003 0.00013 -0.00030 0.00005 81 9 H 1S 0.00693 -0.00495 0.00908 -0.00181 -0.00490 82 2S 0.00850 -0.00147 0.00975 -0.00167 -0.00426 83 3PX 0.00003 0.00019 -0.00022 0.00009 0.00005 84 3PY -0.00014 0.00044 -0.00008 0.00006 0.00012 85 3PZ -0.00010 -0.00004 0.00008 0.00012 -0.00027 86 10 H 1S 0.00125 0.00050 -0.00759 -0.00196 0.00216 87 2S 0.00289 0.00089 -0.00768 -0.00140 0.00218 88 3PX -0.00020 -0.00007 -0.00014 -0.00012 0.00005 89 3PY 0.00001 0.00001 0.00011 0.00013 -0.00003 90 3PZ 0.00005 0.00007 0.00015 -0.00025 -0.00001 16 17 18 19 20 16 2 C 1S 2.05376 17 2S -0.06532 0.32588 18 2PX 0.00253 -0.00300 0.40905 19 2PY -0.00292 0.00490 -0.01084 0.40488 20 2PZ -0.00008 0.00113 -0.00993 -0.02439 0.33769 21 3S -0.16160 0.26604 -0.02172 0.00204 -0.00031 22 3PX -0.00279 0.00954 0.14553 0.00206 0.01893 23 3PY 0.00293 -0.01003 -0.00501 0.14794 0.01904 24 3PZ -0.00056 0.00268 0.01690 0.02342 0.23039 25 4XX -0.01618 -0.00484 0.01461 0.00300 -0.00530 26 4YY -0.01579 -0.00576 -0.01072 -0.00513 0.00855 27 4ZZ -0.01175 -0.01567 -0.00026 -0.00284 -0.00237 28 4XY 0.00062 -0.00161 0.00644 -0.01561 0.00275 29 4XZ 0.00061 -0.00152 -0.00597 0.00174 -0.00789 30 4YZ 0.00144 -0.00350 0.00457 0.00716 0.00757 31 3 H 1S -0.06176 0.12014 -0.09156 -0.23058 0.08372 32 2S -0.01754 0.04215 -0.08688 -0.20437 0.06644 33 3PX -0.00215 0.00367 0.00527 -0.00430 0.00207 34 3PY -0.00530 0.00978 -0.00492 -0.00394 0.00446 35 3PZ 0.00198 -0.00357 0.00202 0.00448 0.00630 36 4 H 1S -0.06215 0.12177 0.25736 0.02090 -0.04593 37 2S -0.01841 0.04497 0.22877 0.02469 -0.04575 38 3PX 0.00590 -0.01078 -0.00721 -0.00153 0.00283 39 3PY 0.00049 -0.00060 -0.00092 0.00709 0.00041 40 3PZ -0.00108 0.00193 0.00256 0.00048 0.00761 41 5 C 1S -0.00395 0.00737 -0.01361 0.00476 -0.00028 42 2S 0.00901 -0.01820 0.03439 -0.01475 -0.00091 43 2PX 0.01459 -0.03349 0.04444 -0.02735 -0.00255 44 2PY -0.00733 0.01642 -0.01697 0.00450 -0.01203 45 2PZ 0.00036 -0.00213 -0.00602 0.00849 -0.02263 46 3S 0.00662 -0.01257 0.06530 0.02808 0.00502 47 3PX 0.00767 -0.01491 0.04422 -0.01102 -0.00178 48 3PY 0.00117 -0.00067 0.02050 -0.02836 0.00046 49 3PZ 0.00333 -0.00811 0.00127 -0.00607 -0.02676 50 4XX -0.00064 0.00132 -0.00334 0.00367 0.00256 51 4YY -0.00044 0.00088 -0.00144 0.00027 -0.00291 52 4ZZ -0.00024 0.00032 0.00003 -0.00059 -0.00118 53 4XY 0.00183 -0.00379 0.00651 -0.00397 0.00495 54 4XZ -0.00044 0.00093 0.00080 0.00450 0.01264 55 4YZ -0.00058 0.00115 -0.00069 0.00267 0.00158 56 6 C 1S -0.00193 0.00385 -0.00644 -0.00198 -0.00689 57 2S 0.00385 -0.00783 0.01398 0.00696 0.01546 58 2PX 0.00644 -0.01398 0.02053 0.00129 -0.00011 59 2PY -0.00198 0.00696 -0.00129 -0.00142 0.04355 60 2PZ 0.00689 -0.01546 -0.00010 -0.04355 -0.10096 61 3S 0.00980 -0.01887 0.04582 -0.02257 0.03760 62 3PX 0.00456 -0.00870 0.00633 -0.02401 -0.01587 63 3PY -0.00158 0.00524 -0.00265 -0.00839 0.02324 64 3PZ 0.00535 -0.01216 -0.00022 -0.04037 -0.08779 65 4XX 0.00016 -0.00054 0.00064 -0.00249 -0.00135 66 4YY -0.00040 0.00089 -0.00100 0.00159 0.00025 67 4ZZ -0.00012 0.00011 -0.00017 0.00007 -0.00090 68 4XY 0.00047 -0.00079 0.00160 -0.00070 0.00007 69 4XZ 0.00013 -0.00027 0.00020 -0.00020 0.00023 70 4YZ 0.00014 -0.00035 0.00008 0.00027 -0.00180 71 7 H 1S -0.00082 0.00198 -0.00441 -0.00810 -0.00544 72 2S -0.00045 0.00157 -0.00777 -0.01814 -0.02035 73 3PX 0.00003 0.00002 -0.00029 0.00002 -0.00036 74 3PY -0.00011 0.00025 -0.00024 0.00036 0.00125 75 3PZ 0.00019 -0.00046 0.00009 -0.00099 -0.00290 76 8 H 1S 0.00092 -0.00337 0.00351 0.01215 -0.00001 77 2S -0.00264 0.00468 -0.01721 0.00495 -0.02324 78 3PX -0.00019 0.00031 -0.00076 -0.00097 -0.00070 79 3PY 0.00009 -0.00016 0.00041 0.00082 0.00086 80 3PZ 0.00020 -0.00047 0.00002 -0.00111 -0.00245 81 9 H 1S 0.01331 -0.03008 0.00833 -0.03771 0.01108 82 2S 0.01773 -0.03673 0.01240 -0.08544 0.01973 83 3PX -0.00088 0.00168 -0.00154 0.00328 0.00016 84 3PY 0.00066 -0.00153 0.00254 -0.00444 0.00261 85 3PZ -0.00003 0.00013 0.00083 0.00287 0.00690 86 10 H 1S -0.00754 0.01682 -0.02297 0.01394 -0.02579 87 2S -0.01160 0.02485 -0.05026 0.02810 -0.03705 88 3PX 0.00037 -0.00072 0.00092 -0.00063 0.00037 89 3PY 0.00000 -0.00012 0.00002 -0.00010 0.00023 90 3PZ 0.00012 -0.00033 0.00023 -0.00009 -0.00093 21 22 23 24 25 21 3S 0.23602 22 3PX -0.00089 0.05549 23 3PY -0.00634 0.00085 0.05836 24 3PZ -0.00044 0.02333 0.02681 0.16400 25 4XX -0.00353 0.00461 0.00056 -0.00235 0.00125 26 4YY -0.00419 -0.00331 -0.00100 0.00457 -0.00067 27 4ZZ -0.01173 -0.00075 -0.00062 -0.00199 0.00032 28 4XY -0.00122 0.00215 -0.00524 0.00064 -0.00007 29 4XZ -0.00092 -0.00253 -0.00002 -0.00549 -0.00010 30 4YZ -0.00294 0.00197 0.00347 0.00614 0.00029 31 3 H 1S 0.10398 -0.02713 -0.08244 0.02908 -0.00866 32 2S 0.03518 -0.02906 -0.07046 0.01815 -0.00826 33 3PX 0.00286 0.00213 -0.00161 0.00138 0.00008 34 3PY 0.00840 -0.00125 -0.00143 0.00242 -0.00037 35 3PZ -0.00315 0.00114 0.00229 0.00493 0.00006 36 4 H 1S 0.08984 0.09277 -0.00127 -0.01317 0.00951 37 2S 0.02566 0.07919 0.00239 -0.01503 0.01029 38 3PX -0.00860 -0.00276 0.00005 0.00133 -0.00016 39 3PY -0.00050 -0.00017 0.00271 0.00095 0.00000 40 3PZ 0.00146 0.00152 0.00073 0.00550 -0.00003 41 5 C 1S 0.01271 -0.00834 0.00323 -0.00026 -0.00238 42 2S -0.02870 0.01833 -0.00743 0.00028 0.00518 43 2PX -0.03163 0.00708 -0.02087 0.00090 0.01188 44 2PY 0.07270 -0.01394 0.01360 -0.01480 -0.00163 45 2PZ -0.00653 -0.02028 0.01163 -0.03490 -0.00044 46 3S -0.01561 0.02658 0.01048 0.00994 0.00702 47 3PX -0.01780 0.01175 -0.00665 -0.00002 0.00473 48 3PY 0.01433 0.00704 -0.00706 -0.00139 -0.00018 49 3PZ -0.01574 -0.01152 0.00050 -0.03086 0.00044 50 4XX 0.00062 -0.00062 0.00057 0.00235 0.00016 51 4YY 0.00177 -0.00144 0.00091 -0.00284 -0.00039 52 4ZZ 0.00114 -0.00023 -0.00024 -0.00069 -0.00016 53 4XY -0.00601 0.00313 -0.00156 0.00366 0.00002 54 4XZ 0.00094 0.00143 0.00273 0.00950 -0.00016 55 4YZ 0.00218 0.00016 0.00132 0.00161 -0.00007 56 6 C 1S 0.00980 -0.00456 -0.00158 -0.00535 0.00016 57 2S -0.01887 0.00870 0.00524 0.01216 -0.00054 58 2PX -0.04582 0.00633 0.00265 -0.00022 -0.00064 59 2PY -0.02257 0.02401 -0.00839 0.04037 -0.00249 60 2PZ -0.03760 -0.01587 -0.02324 -0.08779 0.00135 61 3S -0.03262 0.02046 -0.00437 0.02632 -0.00057 62 3PX -0.02046 -0.00042 -0.00940 -0.01422 -0.00022 63 3PY -0.00437 0.00940 -0.00563 0.02013 -0.00177 64 3PZ -0.02632 -0.01422 -0.02013 -0.07510 0.00086 65 4XX -0.00057 0.00022 -0.00177 -0.00086 0.00041 66 4YY 0.00211 -0.00049 0.00131 0.00010 -0.00024 67 4ZZ 0.00056 -0.00046 0.00001 -0.00083 0.00001 68 4XY -0.00260 0.00134 -0.00081 0.00047 0.00014 69 4XZ -0.00127 -0.00015 0.00004 -0.00025 -0.00001 70 4YZ -0.00049 -0.00076 0.00047 -0.00193 -0.00002 71 7 H 1S 0.01183 0.00000 -0.00622 -0.00398 0.00113 72 2S 0.01097 -0.00264 -0.01257 -0.01456 0.00204 73 3PX 0.00000 -0.00002 -0.00002 -0.00032 -0.00003 74 3PY -0.00022 0.00039 0.00006 0.00108 -0.00008 75 3PZ -0.00103 -0.00044 -0.00054 -0.00244 0.00004 76 8 H 1S 0.00848 -0.00850 0.01324 -0.00309 -0.00020 77 2S 0.01916 -0.01688 0.00889 -0.02161 -0.00142 78 3PX -0.00045 -0.00019 -0.00054 -0.00060 -0.00006 79 3PY -0.00038 0.00019 0.00050 0.00077 -0.00002 80 3PZ -0.00085 -0.00058 -0.00042 -0.00221 0.00003 81 9 H 1S -0.05034 0.00839 -0.01647 0.00296 -0.00605 82 2S -0.05271 0.00791 -0.03047 0.00362 -0.00636 83 3PX 0.00191 -0.00059 0.00147 0.00025 -0.00008 84 3PY -0.00037 0.00065 -0.00109 0.00147 0.00023 85 3PZ -0.00036 0.00081 0.00158 0.00501 -0.00009 86 10 H 1S 0.04405 -0.01313 0.01496 -0.02550 -0.00230 87 2S 0.05280 -0.02539 0.01941 -0.03335 -0.00370 88 3PX -0.00003 0.00012 -0.00007 0.00007 0.00016 89 3PY -0.00024 -0.00008 -0.00031 0.00043 0.00005 90 3PZ -0.00092 -0.00036 -0.00007 -0.00097 0.00004 26 27 28 29 30 26 4YY 0.00121 27 4ZZ 0.00039 0.00091 28 4XY 0.00018 0.00018 0.00081 29 4XZ 0.00000 0.00013 -0.00018 0.00032 30 4YZ -0.00011 0.00004 -0.00018 -0.00024 0.00048 31 3 H 1S 0.00631 -0.00434 0.00765 -0.00169 -0.00531 32 2S 0.00784 -0.00090 0.00728 -0.00100 -0.00458 33 3PX -0.00008 -0.00016 0.00023 -0.00015 -0.00002 34 3PY 0.00011 -0.00044 0.00006 -0.00009 -0.00013 35 3PZ 0.00010 0.00008 -0.00009 -0.00015 0.00030 36 4 H 1S -0.01081 -0.00579 0.00186 -0.00345 0.00143 37 2S -0.00961 -0.00245 0.00122 -0.00280 0.00234 38 3PX 0.00042 0.00049 0.00000 0.00009 0.00008 39 3PY -0.00003 -0.00002 -0.00026 0.00003 0.00014 40 3PZ 0.00008 -0.00015 0.00006 -0.00022 0.00020 41 5 C 1S 0.00157 -0.00034 0.00035 0.00028 -0.00077 42 2S -0.00300 0.00053 -0.00061 -0.00070 0.00136 43 2PX -0.00568 0.00003 -0.00391 -0.00115 0.00262 44 2PY -0.00025 0.00017 0.00040 0.00059 -0.00039 45 2PZ 0.00084 -0.00051 -0.00058 -0.00229 0.00136 46 3S -0.00542 -0.00003 -0.00165 -0.00139 0.00312 47 3PX -0.00242 0.00012 -0.00056 -0.00095 0.00127 48 3PY 0.00003 0.00055 0.00188 -0.00004 -0.00053 49 3PZ 0.00035 0.00001 -0.00022 -0.00123 0.00046 50 4XX 0.00003 -0.00016 -0.00044 0.00000 0.00009 51 4YY 0.00016 0.00001 0.00019 0.00005 -0.00012 52 4ZZ 0.00005 0.00003 0.00011 0.00007 -0.00010 53 4XY 0.00032 0.00013 0.00028 -0.00018 0.00005 54 4XZ 0.00016 -0.00014 -0.00002 -0.00026 0.00038 55 4YZ -0.00006 -0.00004 -0.00003 0.00005 0.00004 56 6 C 1S -0.00040 -0.00012 -0.00047 0.00013 -0.00014 57 2S 0.00089 0.00011 0.00079 -0.00027 0.00035 58 2PX 0.00100 0.00017 0.00160 -0.00020 0.00008 59 2PY 0.00159 0.00007 0.00070 -0.00020 -0.00027 60 2PZ -0.00025 0.00090 0.00007 -0.00023 -0.00180 61 3S 0.00211 0.00056 0.00260 -0.00127 0.00049 62 3PX 0.00049 0.00046 0.00134 0.00015 -0.00076 63 3PY 0.00131 0.00001 0.00081 0.00004 -0.00047 64 3PZ -0.00010 0.00083 0.00047 0.00025 -0.00193 65 4XX -0.00024 0.00001 -0.00014 -0.00001 0.00002 66 4YY 0.00007 -0.00001 0.00008 0.00005 -0.00002 67 4ZZ -0.00001 0.00000 -0.00003 -0.00001 0.00000 68 4XY -0.00008 0.00003 0.00000 -0.00001 0.00001 69 4XZ 0.00005 -0.00001 0.00001 -0.00008 0.00004 70 4YZ 0.00002 0.00000 0.00001 -0.00004 0.00002 71 7 H 1S -0.00076 0.00009 -0.00083 0.00000 -0.00009 72 2S -0.00163 0.00021 -0.00101 0.00036 -0.00044 73 3PX 0.00002 0.00001 0.00000 0.00000 -0.00002 74 3PY 0.00005 -0.00001 0.00001 -0.00001 0.00000 75 3PZ -0.00001 0.00003 0.00001 0.00001 -0.00005 76 8 H 1S 0.00024 -0.00017 0.00053 0.00012 0.00039 77 2S 0.00054 -0.00012 0.00055 0.00086 -0.00075 78 3PX 0.00004 0.00000 0.00003 0.00002 -0.00006 79 3PY 0.00002 -0.00001 0.00002 0.00001 0.00002 80 3PZ 0.00000 0.00002 0.00002 0.00000 -0.00004 81 9 H 1S 0.01012 0.00124 0.00211 0.00035 -0.00319 82 2S 0.00957 0.00203 0.00483 -0.00021 -0.00333 83 3PX -0.00012 -0.00007 -0.00007 0.00000 0.00007 84 3PY -0.00027 0.00010 0.00025 -0.00014 0.00015 85 3PZ 0.00021 -0.00009 -0.00008 -0.00018 0.00021 86 10 H 1S -0.00014 -0.00001 0.00042 0.00053 -0.00048 87 2S 0.00038 -0.00036 -0.00027 0.00127 -0.00107 88 3PX -0.00007 0.00002 -0.00002 -0.00005 0.00007 89 3PY -0.00001 -0.00001 -0.00003 0.00002 -0.00001 90 3PZ 0.00000 -0.00001 -0.00002 -0.00004 0.00002 31 32 33 34 35 31 3 H 1S 0.21744 32 2S 0.17159 0.15243 33 3PX 0.00304 0.00176 0.00017 34 3PY 0.00795 0.00503 0.00011 0.00045 35 3PZ -0.00313 -0.00226 -0.00002 -0.00010 0.00023 36 4 H 1S -0.03681 -0.06312 0.00424 -0.00003 -0.00057 37 2S -0.06360 -0.07243 0.00290 -0.00204 0.00019 38 3PX -0.00105 0.00121 -0.00019 -0.00020 0.00012 39 3PY -0.00392 -0.00330 -0.00009 -0.00007 0.00010 40 3PZ 0.00138 0.00059 0.00009 0.00012 0.00015 41 5 C 1S 0.00685 0.00756 -0.00006 0.00022 -0.00014 42 2S -0.01442 -0.01508 0.00029 -0.00067 0.00023 43 2PX -0.02847 -0.04401 0.00063 -0.00142 0.00033 44 2PY 0.00665 -0.00294 0.00023 0.00017 -0.00051 45 2PZ -0.00515 0.01850 -0.00101 0.00008 -0.00062 46 3S -0.04507 -0.04797 0.00035 -0.00117 0.00098 47 3PX -0.01585 -0.01711 0.00043 -0.00087 0.00024 48 3PY 0.01253 0.00897 0.00069 -0.00012 -0.00022 49 3PZ -0.00346 0.01314 -0.00062 -0.00024 -0.00066 50 4XX -0.00093 -0.00213 0.00000 0.00005 0.00008 51 4YY 0.00088 0.00223 -0.00008 0.00002 -0.00010 52 4ZZ 0.00050 0.00035 0.00001 -0.00001 -0.00003 53 4XY 0.00083 0.00207 0.00011 -0.00010 0.00013 54 4XZ 0.00010 -0.00067 0.00005 0.00013 0.00030 55 4YZ -0.00060 -0.00124 -0.00001 0.00003 0.00005 56 6 C 1S 0.00092 -0.00264 0.00019 0.00009 -0.00020 57 2S -0.00337 0.00468 -0.00031 -0.00016 0.00047 58 2PX -0.00351 0.01721 -0.00076 -0.00041 0.00002 59 2PY 0.01215 0.00495 0.00097 0.00082 0.00111 60 2PZ 0.00001 0.02324 -0.00070 -0.00086 -0.00245 61 3S 0.00848 0.01916 0.00045 -0.00038 0.00085 62 3PX 0.00850 0.01688 -0.00019 -0.00019 -0.00058 63 3PY 0.01324 0.00889 0.00054 0.00050 0.00042 64 3PZ 0.00309 0.02161 -0.00060 -0.00077 -0.00221 65 4XX -0.00020 -0.00142 0.00006 -0.00002 -0.00003 66 4YY 0.00024 0.00054 -0.00004 0.00002 0.00000 67 4ZZ -0.00017 -0.00012 0.00000 -0.00001 -0.00002 68 4XY -0.00053 -0.00055 0.00003 -0.00002 0.00002 69 4XZ 0.00012 0.00086 -0.00002 0.00001 0.00000 70 4YZ -0.00039 0.00075 -0.00006 -0.00002 -0.00004 71 7 H 1S 0.00051 -0.00881 0.00040 0.00005 -0.00010 72 2S 0.00154 -0.01038 0.00042 0.00000 -0.00051 73 3PX 0.00002 0.00009 -0.00001 0.00000 -0.00001 74 3PY 0.00023 0.00010 0.00001 0.00002 0.00003 75 3PZ -0.00014 0.00054 -0.00002 -0.00003 -0.00007 76 8 H 1S -0.00442 0.00371 -0.00077 -0.00026 -0.00008 77 2S 0.00371 0.01080 -0.00087 -0.00001 -0.00081 78 3PX 0.00077 0.00087 0.00000 0.00002 -0.00003 79 3PY -0.00026 -0.00001 -0.00002 -0.00001 0.00002 80 3PZ 0.00008 0.00081 -0.00003 -0.00002 -0.00007 81 9 H 1S 0.03112 0.05903 0.00047 -0.00104 0.00016 82 2S 0.05488 0.08027 0.00081 -0.00055 -0.00021 83 3PX -0.00093 -0.00116 -0.00005 0.00005 0.00001 84 3PY 0.00116 0.00041 0.00006 0.00002 0.00002 85 3PZ -0.00019 -0.00001 0.00002 0.00004 0.00017 86 10 H 1S 0.00235 0.00466 -0.00047 0.00034 -0.00078 87 2S 0.00286 0.00546 -0.00100 0.00062 -0.00110 88 3PX -0.00031 -0.00041 0.00001 -0.00002 0.00001 89 3PY -0.00006 -0.00038 0.00001 -0.00001 0.00001 90 3PZ -0.00028 0.00028 -0.00002 -0.00001 -0.00002 36 37 38 39 40 36 4 H 1S 0.21822 37 2S 0.17303 0.15111 38 3PX -0.00907 -0.00594 0.00052 39 3PY -0.00051 -0.00029 0.00001 0.00013 40 3PZ 0.00152 0.00087 -0.00005 0.00002 0.00021 41 5 C 1S -0.00915 -0.01141 -0.00024 0.00020 -0.00007 42 2S 0.02187 0.02784 0.00036 -0.00050 0.00007 43 2PX 0.03789 0.06755 0.00105 -0.00128 0.00007 44 2PY -0.00669 -0.02062 0.00007 -0.00001 -0.00025 45 2PZ -0.00065 0.01022 -0.00026 -0.00015 -0.00093 46 3S 0.04723 0.05186 -0.00047 0.00019 0.00058 47 3PX 0.02920 0.03823 -0.00011 -0.00049 0.00016 48 3PY 0.00856 0.00151 -0.00012 -0.00049 0.00012 49 3PZ 0.00188 0.01154 -0.00010 -0.00034 -0.00091 50 4XX -0.00102 -0.00035 0.00005 0.00004 0.00006 51 4YY -0.00104 -0.00174 -0.00005 0.00002 -0.00008 52 4ZZ -0.00013 -0.00057 -0.00003 0.00000 -0.00002 53 4XY 0.00145 0.00177 0.00005 -0.00005 0.00012 54 4XZ -0.00042 -0.00090 0.00003 0.00012 0.00032 55 4YZ -0.00017 -0.00091 -0.00002 0.00006 0.00006 56 6 C 1S -0.00082 -0.00045 -0.00003 -0.00011 -0.00019 57 2S 0.00198 0.00157 -0.00002 0.00025 0.00046 58 2PX 0.00441 0.00777 -0.00029 0.00024 0.00009 59 2PY -0.00810 -0.01814 -0.00002 0.00036 0.00099 60 2PZ 0.00544 0.02035 -0.00036 -0.00125 -0.00290 61 3S 0.01183 0.01097 0.00000 -0.00022 0.00103 62 3PX 0.00000 0.00264 -0.00002 -0.00039 -0.00044 63 3PY -0.00622 -0.01257 0.00002 0.00006 0.00054 64 3PZ 0.00398 0.01456 -0.00032 -0.00108 -0.00244 65 4XX 0.00113 0.00204 0.00003 -0.00008 -0.00004 66 4YY -0.00076 -0.00163 -0.00002 0.00005 0.00001 67 4ZZ 0.00009 0.00021 -0.00001 -0.00001 -0.00003 68 4XY 0.00083 0.00101 0.00000 -0.00001 0.00001 69 4XZ 0.00000 0.00036 0.00000 -0.00001 -0.00001 70 4YZ 0.00009 0.00044 -0.00002 0.00000 -0.00005 71 7 H 1S 0.00111 0.00219 0.00019 -0.00031 -0.00020 72 2S 0.00219 0.00551 0.00022 -0.00056 -0.00059 73 3PX -0.00019 -0.00022 0.00000 0.00000 -0.00001 74 3PY -0.00031 -0.00056 0.00000 0.00002 0.00003 75 3PZ 0.00020 0.00059 -0.00001 -0.00003 -0.00008 76 8 H 1S 0.00051 0.00154 -0.00002 0.00023 0.00014 77 2S -0.00881 -0.01038 -0.00009 0.00010 -0.00054 78 3PX -0.00040 -0.00042 -0.00001 -0.00001 -0.00002 79 3PY 0.00005 0.00000 0.00000 0.00002 0.00003 80 3PZ 0.00010 0.00051 -0.00001 -0.00003 -0.00007 81 9 H 1S -0.02653 -0.03091 0.00089 -0.00045 -0.00001 82 2S -0.02964 -0.03318 0.00117 -0.00118 0.00003 83 3PX -0.00016 -0.00048 -0.00005 0.00007 0.00001 84 3PY 0.00101 0.00149 0.00004 -0.00007 0.00006 85 3PZ -0.00018 -0.00024 0.00002 0.00006 0.00017 86 10 H 1S -0.00921 -0.02063 -0.00026 0.00025 -0.00067 87 2S -0.02228 -0.03329 -0.00028 0.00054 -0.00102 88 3PX 0.00052 0.00083 0.00003 -0.00002 0.00001 89 3PY 0.00008 0.00036 0.00000 0.00000 0.00001 90 3PZ 0.00023 0.00071 -0.00001 -0.00001 -0.00003 41 42 43 44 45 41 5 C 1S 2.05307 42 2S -0.06573 0.33276 43 2PX 0.00329 -0.00198 0.40700 44 2PY 0.00331 -0.00920 0.01008 0.41698 45 2PZ 0.00008 -0.00140 -0.00491 0.02114 0.33209 46 3S -0.15523 0.25000 0.03380 0.02307 0.00913 47 3PX -0.00527 0.00821 0.12298 -0.01600 0.01719 48 3PY -0.00826 0.02384 -0.01466 0.11468 -0.02605 49 3PZ -0.00097 0.00452 0.01123 -0.02264 0.20718 50 4XX -0.01644 -0.00425 0.01444 -0.00149 -0.00340 51 4YY -0.01587 -0.00530 -0.01112 0.00526 0.00824 52 4ZZ -0.01162 -0.01543 -0.00022 0.00160 -0.00351 53 4XY -0.00055 0.00170 -0.00292 -0.01564 -0.00268 54 4XZ 0.00060 -0.00142 -0.00378 -0.00180 -0.00529 55 4YZ -0.00132 0.00307 -0.00407 0.00619 -0.00736 56 6 C 1S 0.02039 -0.04018 0.05011 0.07069 0.01122 57 2S -0.03990 0.07057 -0.09836 -0.14010 -0.02272 58 2PX -0.05374 0.10862 -0.08849 -0.17519 0.01411 59 2PY -0.06693 0.13689 -0.16598 -0.16243 -0.10897 60 2PZ -0.01093 0.02348 0.00851 -0.10603 0.27884 61 3S -0.01109 0.03836 -0.08155 -0.14231 -0.01958 62 3PX -0.01054 0.03028 -0.02381 -0.06712 0.01961 63 3PY -0.01367 0.03368 -0.06798 -0.04874 -0.06516 64 3PZ -0.00242 0.00589 0.01209 -0.06442 0.19980 65 4XX 0.00033 -0.00154 0.01386 -0.00097 -0.00032 66 4YY -0.00242 0.00320 -0.00730 0.01069 -0.00154 67 4ZZ 0.00241 -0.00507 0.00460 0.00631 0.00426 68 4XY -0.00534 0.01077 -0.00326 -0.01047 -0.00336 69 4XZ -0.00121 0.00258 -0.00148 -0.00433 0.00780 70 4YZ -0.00081 0.00113 -0.00161 -0.00017 0.01061 71 7 H 1S 0.01283 -0.02866 0.03489 0.01875 -0.00065 72 2S 0.01552 -0.03072 0.07150 0.02722 -0.00500 73 3PX -0.00034 0.00079 -0.00290 -0.00283 0.00085 74 3PY -0.00096 0.00201 -0.00351 -0.00248 -0.00230 75 3PZ -0.00021 0.00046 0.00049 -0.00233 0.00683 76 8 H 1S 0.01112 -0.02802 0.00918 0.03968 0.00922 77 2S 0.01410 -0.03385 -0.00567 0.08266 0.02361 78 3PX -0.00082 0.00164 -0.00174 -0.00312 0.00068 79 3PY -0.00063 0.00135 -0.00240 -0.00399 -0.00312 80 3PZ 0.00000 0.00003 0.00050 -0.00265 0.00663 81 9 H 1S 0.01241 -0.02812 -0.04472 -0.01846 0.00403 82 2S 0.01507 -0.03058 -0.08420 -0.04039 0.01527 83 3PX 0.00086 -0.00176 -0.00481 -0.00064 0.00169 84 3PY -0.00037 0.00075 0.00059 -0.00018 0.00066 85 3PZ -0.00003 0.00009 0.00058 -0.00017 0.00119 86 10 H 1S -0.06064 0.11659 -0.10475 0.23399 0.07230 87 2S -0.01635 0.03524 -0.09910 0.21766 0.07007 88 3PX -0.00228 0.00411 0.00433 0.00582 0.00209 89 3PY 0.00528 -0.00959 0.00587 -0.00377 -0.00358 90 3PZ 0.00159 -0.00288 0.00209 -0.00388 0.00667 46 47 48 49 50 46 3S 0.21334 47 3PX 0.01919 0.04275 48 3PY 0.02251 -0.00853 0.04141 49 3PZ 0.00626 0.01705 -0.02562 0.13399 50 4XX -0.00211 0.00313 -0.00185 -0.00167 0.00140 51 4YY -0.00358 -0.00252 0.00115 0.00436 -0.00069 52 4ZZ -0.01065 -0.00055 -0.00020 -0.00250 0.00024 53 4XY -0.00111 -0.00001 -0.00318 -0.00029 0.00017 54 4XZ -0.00035 -0.00126 -0.00021 -0.00403 0.00000 55 4YZ 0.00278 -0.00167 0.00272 -0.00546 -0.00026 56 6 C 1S -0.00494 0.00655 0.01006 0.00173 0.00005 57 2S 0.02288 -0.01938 -0.02821 -0.00512 -0.00121 58 2PX 0.07399 0.00101 -0.02971 0.02256 -0.01447 59 2PY 0.08081 -0.05892 -0.02197 -0.05993 0.00094 60 2PZ 0.00765 0.01855 -0.05440 0.19098 0.00047 61 3S -0.00148 -0.01185 -0.02681 -0.00216 -0.00148 62 3PX 0.01722 0.00343 -0.01258 0.01919 -0.00530 63 3PY 0.01495 -0.02581 -0.00246 -0.03912 0.00014 64 3PZ -0.00376 0.01673 -0.03494 0.13694 -0.00092 65 4XX -0.00045 0.00340 -0.00125 0.00047 0.00097 66 4YY 0.00308 -0.00203 0.00404 -0.00219 -0.00079 67 4ZZ -0.00243 0.00120 0.00090 0.00226 0.00003 68 4XY 0.00747 -0.00068 -0.00169 -0.00116 -0.00005 69 4XZ 0.00195 0.00033 -0.00163 0.00526 -0.00021 70 4YZ 0.00085 0.00053 -0.00077 0.00671 -0.00033 71 7 H 1S -0.03011 -0.00131 -0.00424 -0.00069 0.00977 72 2S -0.02464 0.00891 -0.00260 -0.00227 0.00965 73 3PX -0.00051 -0.00095 -0.00090 0.00071 0.00020 74 3PY 0.00118 -0.00124 -0.00026 -0.00139 -0.00002 75 3PZ 0.00029 0.00066 -0.00120 0.00468 -0.00009 76 8 H 1S -0.02139 0.01436 0.01201 0.00191 -0.00552 77 2S -0.02374 0.00547 0.02244 0.00772 -0.00625 78 3PX 0.00102 -0.00036 -0.00067 0.00071 -0.00016 79 3PY 0.00024 -0.00021 -0.00052 -0.00173 -0.00021 80 3PZ -0.00038 0.00083 -0.00127 0.00456 -0.00010 81 9 H 1S -0.06313 -0.01318 0.00438 0.00856 0.00182 82 2S -0.06526 -0.02147 0.00179 0.01583 -0.00173 83 3PX -0.00080 -0.00140 -0.00065 0.00070 -0.00021 84 3PY 0.00188 0.00055 0.00017 0.00027 -0.00023 85 3PZ 0.00028 0.00028 -0.00025 0.00049 0.00014 86 10 H 1S 0.09989 -0.03505 0.07207 0.02303 -0.00760 87 2S 0.03593 -0.03497 0.05933 0.02209 -0.00706 88 3PX 0.00399 0.00133 0.00164 0.00101 0.00005 89 3PY -0.00725 0.00156 -0.00172 -0.00184 0.00033 90 3PZ -0.00217 0.00117 -0.00203 0.00461 0.00004 51 52 53 54 55 51 4YY 0.00123 52 4ZZ 0.00033 0.00090 53 4XY -0.00030 -0.00014 0.00113 54 4XZ -0.00008 0.00006 0.00018 0.00068 55 4YZ 0.00011 -0.00004 -0.00025 0.00023 0.00045 56 6 C 1S -0.00226 0.00226 -0.00548 -0.00116 -0.00072 57 2S 0.00307 -0.00474 0.01079 0.00253 0.00111 58 2PX 0.00728 -0.00422 0.00241 0.00092 0.00183 59 2PY -0.01066 -0.00513 0.00929 0.00348 -0.00019 60 2PZ 0.00171 -0.00414 0.00320 -0.00860 -0.01039 61 3S 0.00270 -0.00308 0.01139 0.00271 0.00013 62 3PX 0.00274 -0.00117 0.00088 -0.00086 -0.00025 63 3PY -0.00385 -0.00081 0.00323 0.00180 0.00059 64 3PZ 0.00294 -0.00232 0.00141 -0.00685 -0.00704 65 4XX -0.00082 0.00005 0.00008 -0.00021 -0.00036 66 4YY 0.00063 -0.00002 -0.00058 0.00009 0.00048 67 4ZZ 0.00000 0.00027 -0.00050 -0.00016 -0.00013 68 4XY -0.00047 -0.00045 0.00044 0.00003 -0.00004 69 4XZ 0.00013 -0.00019 0.00008 -0.00010 -0.00021 70 4YZ 0.00051 -0.00017 -0.00005 -0.00018 -0.00015 71 7 H 1S -0.00496 0.00002 0.00395 -0.00058 -0.00227 72 2S -0.00623 0.00067 0.00162 -0.00161 -0.00258 73 3PX -0.00002 -0.00012 0.00036 0.00001 -0.00007 74 3PY -0.00016 -0.00006 0.00013 0.00010 0.00003 75 3PZ 0.00011 -0.00008 0.00000 -0.00023 -0.00023 76 8 H 1S 0.00976 0.00084 -0.00189 0.00087 0.00346 77 2S 0.00966 0.00151 -0.00479 -0.00057 0.00324 78 3PX -0.00003 -0.00005 0.00001 -0.00005 -0.00006 79 3PY 0.00025 -0.00007 0.00023 0.00015 0.00017 80 3PZ 0.00025 -0.00009 0.00008 -0.00019 -0.00018 81 9 H 1S 0.00125 0.00050 0.00759 -0.00196 -0.00216 82 2S 0.00289 0.00089 0.00768 -0.00140 -0.00218 83 3PX 0.00020 0.00007 -0.00014 0.00012 0.00005 84 3PY 0.00001 0.00001 -0.00011 0.00013 0.00003 85 3PZ -0.00005 -0.00007 0.00015 0.00025 -0.00001 86 10 H 1S 0.00693 -0.00495 -0.00908 -0.00181 0.00490 87 2S 0.00850 -0.00147 -0.00975 -0.00167 0.00426 88 3PX -0.00003 -0.00019 -0.00022 -0.00009 0.00005 89 3PY -0.00014 0.00044 0.00008 0.00006 -0.00012 90 3PZ 0.00010 0.00004 0.00008 -0.00012 -0.00027 56 57 58 59 60 56 6 C 1S 2.05376 57 2S -0.06532 0.32588 58 2PX -0.00253 0.00300 0.40905 59 2PY -0.00292 0.00490 0.01084 0.40488 60 2PZ 0.00008 -0.00113 -0.00993 0.02439 0.33769 61 3S -0.16160 0.26604 0.02172 0.00205 0.00031 62 3PX 0.00279 -0.00954 0.14553 -0.00206 0.01893 63 3PY 0.00293 -0.01003 0.00501 0.14794 -0.01904 64 3PZ 0.00056 -0.00268 0.01690 -0.02342 0.23039 65 4XX -0.01618 -0.00484 -0.01461 0.00300 0.00530 66 4YY -0.01579 -0.00576 0.01072 -0.00513 -0.00855 67 4ZZ -0.01175 -0.01567 0.00026 -0.00284 0.00237 68 4XY -0.00062 0.00161 0.00644 0.01561 0.00275 69 4XZ 0.00061 -0.00152 0.00597 0.00174 0.00789 70 4YZ -0.00144 0.00350 0.00457 -0.00716 0.00757 71 7 H 1S -0.06215 0.12177 -0.25736 0.02090 0.04593 72 2S -0.01841 0.04497 -0.22877 0.02469 0.04575 73 3PX -0.00590 0.01078 -0.00721 0.00153 0.00283 74 3PY 0.00049 -0.00060 0.00092 0.00709 -0.00041 75 3PZ 0.00108 -0.00193 0.00256 -0.00048 0.00761 76 8 H 1S -0.06176 0.12014 0.09156 -0.23058 -0.08372 77 2S -0.01754 0.04215 0.08688 -0.20437 -0.06644 78 3PX 0.00215 -0.00367 0.00527 0.00430 0.00207 79 3PY -0.00530 0.00978 0.00492 -0.00394 -0.00446 80 3PZ -0.00198 0.00357 0.00202 -0.00448 0.00630 81 9 H 1S -0.00754 0.01682 0.02297 0.01394 0.02579 82 2S -0.01160 0.02485 0.05026 0.02810 0.03705 83 3PX -0.00037 0.00072 0.00092 0.00063 0.00037 84 3PY 0.00000 -0.00012 -0.00002 -0.00010 -0.00023 85 3PZ -0.00012 0.00033 0.00023 0.00009 -0.00093 86 10 H 1S 0.01331 -0.03008 -0.00833 -0.03771 -0.01108 87 2S 0.01773 -0.03673 -0.01240 -0.08544 -0.01973 88 3PX 0.00088 -0.00168 -0.00154 -0.00328 0.00016 89 3PY 0.00066 -0.00153 -0.00254 -0.00444 -0.00261 90 3PZ 0.00003 -0.00013 0.00083 -0.00287 0.00690 61 62 63 64 65 61 3S 0.23602 62 3PX 0.00089 0.05549 63 3PY -0.00634 -0.00085 0.05836 64 3PZ 0.00044 0.02333 -0.02681 0.16400 65 4XX -0.00353 -0.00461 0.00056 0.00235 0.00125 66 4YY -0.00419 0.00331 -0.00100 -0.00457 -0.00067 67 4ZZ -0.01173 0.00075 -0.00062 0.00199 0.00032 68 4XY 0.00122 0.00215 0.00524 0.00064 0.00007 69 4XZ -0.00092 0.00253 -0.00002 0.00549 -0.00010 70 4YZ 0.00294 0.00197 -0.00347 0.00614 -0.00029 71 7 H 1S 0.08984 -0.09277 -0.00127 0.01317 0.00951 72 2S 0.02566 -0.07919 0.00239 0.01503 0.01029 73 3PX 0.00860 -0.00276 -0.00005 0.00133 0.00016 74 3PY -0.00050 0.00017 0.00271 -0.00095 0.00000 75 3PZ -0.00146 0.00152 -0.00073 0.00550 0.00003 76 8 H 1S 0.10398 0.02713 -0.08244 -0.02908 -0.00866 77 2S 0.03518 0.02906 -0.07046 -0.01815 -0.00826 78 3PX -0.00286 0.00213 0.00161 0.00138 -0.00008 79 3PY 0.00840 0.00125 -0.00143 -0.00242 -0.00037 80 3PZ 0.00315 0.00114 -0.00229 0.00493 -0.00006 81 9 H 1S 0.04405 0.01313 0.01496 0.02550 -0.00230 82 2S 0.05280 0.02539 0.01941 0.03335 -0.00370 83 3PX 0.00003 0.00012 0.00007 0.00007 -0.00016 84 3PY -0.00024 0.00008 -0.00031 -0.00043 0.00005 85 3PZ 0.00092 -0.00036 0.00007 -0.00097 -0.00004 86 10 H 1S -0.05034 -0.00839 -0.01647 -0.00296 -0.00605 87 2S -0.05271 -0.00791 -0.03047 -0.00362 -0.00636 88 3PX -0.00191 -0.00059 -0.00147 0.00025 0.00008 89 3PY -0.00037 -0.00065 -0.00109 -0.00147 0.00023 90 3PZ 0.00036 0.00081 -0.00158 0.00501 0.00009 66 67 68 69 70 66 4YY 0.00121 67 4ZZ 0.00039 0.00091 68 4XY -0.00018 -0.00018 0.00081 69 4XZ 0.00000 0.00013 0.00018 0.00032 70 4YZ 0.00011 -0.00004 -0.00018 0.00024 0.00048 71 7 H 1S -0.01081 -0.00579 -0.00186 -0.00345 -0.00143 72 2S -0.00961 -0.00245 -0.00122 -0.00280 -0.00234 73 3PX -0.00042 -0.00049 0.00000 -0.00009 0.00008 74 3PY -0.00003 -0.00002 0.00026 0.00003 -0.00014 75 3PZ -0.00008 0.00015 0.00006 0.00022 0.00020 76 8 H 1S 0.00631 -0.00434 -0.00765 -0.00169 0.00531 77 2S 0.00784 -0.00090 -0.00728 -0.00100 0.00458 78 3PX 0.00008 0.00016 0.00023 0.00015 -0.00002 79 3PY 0.00011 -0.00044 -0.00006 -0.00009 0.00013 80 3PZ -0.00010 -0.00008 -0.00009 0.00015 0.00030 81 9 H 1S -0.00014 -0.00001 -0.00042 0.00053 0.00048 82 2S 0.00038 -0.00036 0.00027 0.00127 0.00107 83 3PX 0.00007 -0.00002 -0.00002 0.00005 0.00007 84 3PY -0.00001 -0.00001 0.00003 0.00002 0.00001 85 3PZ 0.00000 0.00001 -0.00002 0.00004 0.00002 86 10 H 1S 0.01012 0.00124 -0.00211 0.00035 0.00319 87 2S 0.00957 0.00203 -0.00483 -0.00021 0.00333 88 3PX 0.00012 0.00007 -0.00007 0.00000 0.00007 89 3PY -0.00027 0.00010 -0.00025 -0.00014 -0.00015 90 3PZ -0.00021 0.00009 -0.00008 0.00018 0.00021 71 72 73 74 75 71 7 H 1S 0.21822 72 2S 0.17303 0.15111 73 3PX 0.00907 0.00594 0.00052 74 3PY -0.00051 -0.00029 -0.00001 0.00013 75 3PZ -0.00152 -0.00087 -0.00005 -0.00002 0.00021 76 8 H 1S -0.03681 -0.06360 0.00105 -0.00392 -0.00138 77 2S -0.06312 -0.07243 -0.00121 -0.00330 -0.00059 78 3PX -0.00424 -0.00290 -0.00019 0.00009 0.00009 79 3PY -0.00003 -0.00204 0.00020 -0.00007 -0.00012 80 3PZ 0.00057 -0.00019 0.00012 -0.00010 0.00015 81 9 H 1S -0.00921 -0.02063 0.00026 0.00025 0.00067 82 2S -0.02228 -0.03329 0.00028 0.00054 0.00102 83 3PX -0.00052 -0.00083 0.00003 0.00002 0.00001 84 3PY 0.00008 0.00036 0.00000 0.00000 -0.00001 85 3PZ -0.00023 -0.00071 -0.00001 0.00001 -0.00003 86 10 H 1S -0.02653 -0.03091 -0.00089 -0.00045 0.00001 87 2S -0.02964 -0.03318 -0.00117 -0.00118 -0.00003 88 3PX 0.00016 0.00048 -0.00005 -0.00007 0.00001 89 3PY 0.00101 0.00149 -0.00004 -0.00007 -0.00006 90 3PZ 0.00018 0.00024 0.00002 -0.00006 0.00017 76 77 78 79 80 76 8 H 1S 0.21744 77 2S 0.17159 0.15243 78 3PX -0.00304 -0.00176 0.00017 79 3PY 0.00795 0.00503 -0.00011 0.00045 80 3PZ 0.00313 0.00226 -0.00002 0.00010 0.00023 81 9 H 1S 0.00235 0.00466 0.00047 0.00034 0.00078 82 2S 0.00286 0.00547 0.00100 0.00062 0.00110 83 3PX 0.00031 0.00041 0.00001 0.00002 0.00001 84 3PY -0.00006 -0.00038 -0.00001 -0.00001 -0.00001 85 3PZ 0.00028 -0.00028 -0.00002 0.00001 -0.00002 86 10 H 1S 0.03112 0.05903 -0.00047 -0.00104 -0.00016 87 2S 0.05488 0.08027 -0.00081 -0.00055 0.00021 88 3PX 0.00093 0.00116 -0.00005 -0.00005 0.00001 89 3PY 0.00116 0.00041 -0.00006 0.00002 -0.00002 90 3PZ 0.00019 0.00001 0.00002 -0.00004 0.00017 81 82 83 84 85 81 9 H 1S 0.22140 82 2S 0.18390 0.17136 83 3PX -0.00404 -0.00280 0.00019 84 3PY -0.00784 -0.00512 0.00013 0.00044 85 3PZ 0.00261 0.00170 -0.00003 -0.00009 0.00022 86 10 H 1S -0.01895 -0.01820 0.00089 0.00021 -0.00040 87 2S -0.01820 -0.01687 0.00152 -0.00014 -0.00067 88 3PX -0.00089 -0.00152 -0.00008 0.00003 0.00003 89 3PY 0.00021 -0.00014 -0.00003 -0.00001 -0.00001 90 3PZ 0.00040 0.00067 0.00003 0.00001 0.00002 86 87 88 89 90 86 10 H 1S 0.22140 87 2S 0.18390 0.17136 88 3PX 0.00404 0.00280 0.00019 89 3PY -0.00784 -0.00512 -0.00013 0.00044 90 3PZ -0.00261 -0.00170 -0.00003 0.00009 0.00022 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05307 2 2S -0.01440 0.33276 3 2PX 0.00000 0.00000 0.40700 4 2PY 0.00000 0.00000 0.00000 0.41698 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.33209 6 3S -0.02860 0.20307 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.07007 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.06534 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.11804 10 4XX -0.00130 -0.00302 0.00000 0.00000 0.00000 11 4YY -0.00126 -0.00377 0.00000 0.00000 0.00000 12 4ZZ -0.00092 -0.01096 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 -0.00081 -0.00134 -0.00243 -0.00006 17 2S -0.00080 0.01459 0.01711 0.03135 0.00085 18 2PX -0.00143 0.01889 0.00442 0.03788 -0.00051 19 2PY -0.00230 0.03063 0.03589 0.02601 0.00507 20 2PZ -0.00006 0.00088 -0.00031 0.00494 0.03076 21 3S -0.00072 0.01390 0.01262 0.02834 0.00065 22 3PX -0.00084 0.01039 -0.00219 0.01320 -0.00065 23 3PY -0.00139 0.01487 0.01337 0.00040 0.00276 24 3PZ -0.00004 0.00044 -0.00040 0.00273 0.04750 25 4XX 0.00001 -0.00028 -0.00092 0.00025 0.00001 26 4YY -0.00008 0.00078 0.00197 -0.00191 0.00009 27 4ZZ 0.00001 -0.00050 -0.00043 -0.00076 0.00003 28 4XY -0.00023 0.00217 0.00032 0.00211 0.00018 29 4XZ -0.00001 0.00009 0.00002 0.00023 0.00082 30 4YZ -0.00001 0.00005 0.00009 0.00001 0.00143 31 3 H 1S 0.00000 -0.00023 -0.00003 -0.00066 -0.00004 32 2S 0.00021 -0.00379 0.00014 -0.00901 -0.00067 33 3PX 0.00000 0.00000 0.00000 0.00001 0.00000 34 3PY 0.00000 0.00001 0.00001 0.00007 0.00002 35 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 36 4 H 1S 0.00000 -0.00024 -0.00056 -0.00015 0.00000 37 2S 0.00023 -0.00346 -0.00736 -0.00145 0.00000 38 3PX 0.00000 0.00001 0.00004 0.00003 0.00000 39 3PY 0.00000 0.00001 0.00003 0.00001 0.00000 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 41 5 C 1S 0.00000 -0.00030 -0.00181 0.00000 -0.00004 42 2S -0.00030 0.00735 0.03280 0.00000 0.00067 43 2PX -0.00181 0.03280 0.08485 0.00000 0.00265 44 2PY 0.00000 0.00000 0.00000 0.00048 0.00000 45 2PZ -0.00004 0.00067 0.00265 0.00000 0.00570 46 3S -0.00033 0.00800 0.03283 0.00000 0.00176 47 3PX -0.00120 0.01667 0.01994 0.00000 0.00126 48 3PY 0.00000 0.00000 0.00000 0.00644 0.00000 49 3PZ -0.00006 0.00052 0.00094 0.00000 0.00698 50 4XX -0.00020 0.00333 0.00234 0.00000 0.00024 51 4YY 0.00000 -0.00044 -0.00122 0.00000 -0.00003 52 4ZZ 0.00000 -0.00026 -0.00059 0.00000 0.00002 53 4XY 0.00000 0.00000 0.00000 0.00156 0.00000 54 4XZ -0.00001 0.00012 0.00029 0.00000 0.00127 55 4YZ 0.00000 0.00000 0.00000 0.00005 0.00000 56 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 2S 0.00000 -0.00005 -0.00021 -0.00005 0.00000 58 2PX 0.00000 -0.00021 -0.00053 -0.00010 0.00000 59 2PY 0.00000 -0.00004 -0.00017 -0.00001 0.00000 60 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 61 3S 0.00006 -0.00138 -0.00169 -0.00179 0.00000 62 3PX 0.00014 -0.00234 -0.00082 -0.00094 -0.00003 63 3PY 0.00002 -0.00044 -0.00140 -0.00001 -0.00001 64 3PZ 0.00000 0.00000 0.00000 0.00001 -0.00106 65 4XX 0.00000 0.00003 0.00013 0.00001 0.00000 66 4YY 0.00000 0.00000 -0.00002 0.00000 0.00000 67 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4XY 0.00000 0.00000 0.00003 0.00000 0.00000 69 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00000 0.00011 0.00040 0.00004 0.00000 73 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 74 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 75 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 8 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 77 2S 0.00002 -0.00041 -0.00105 0.00007 0.00008 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 9 H 1S -0.00199 0.03191 0.01547 0.07564 0.00727 82 2S -0.00151 0.01678 0.01053 0.05062 0.00507 83 3PX -0.00004 0.00048 0.00030 0.00105 0.00012 84 3PY -0.00021 0.00246 0.00106 0.00091 0.00044 85 3PZ -0.00002 0.00023 0.00012 0.00048 0.00076 86 10 H 1S 0.00000 -0.00018 -0.00055 -0.00011 -0.00001 87 2S 0.00019 -0.00309 -0.00778 -0.00188 -0.00037 88 3PX 0.00000 0.00001 0.00005 0.00000 0.00001 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3S 0.21334 7 3PX 0.00000 0.04275 8 3PY 0.00000 0.00000 0.04141 9 3PZ 0.00000 0.00000 0.00000 0.13399 10 4XX -0.00133 0.00000 0.00000 0.00000 0.00140 11 4YY -0.00226 0.00000 0.00000 0.00000 -0.00023 12 4ZZ -0.00671 0.00000 0.00000 0.00000 0.00008 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S -0.00032 -0.00052 -0.00103 -0.00003 0.00000 17 2S 0.00829 0.00665 0.01246 0.00038 -0.00022 18 2PX 0.01145 0.00009 0.00584 -0.00074 -0.00096 19 2PY 0.01609 0.01158 0.00018 0.00254 0.00024 20 2PZ 0.00025 -0.00061 0.00230 0.04541 0.00002 21 3S -0.00086 0.00436 0.01271 0.00017 -0.00044 22 3PX 0.00634 0.00120 0.00377 -0.00096 -0.00103 23 3PY 0.00709 0.00773 -0.00049 0.00252 0.00005 24 3PZ -0.00030 -0.00084 0.00225 0.07833 -0.00006 25 4XX -0.00013 -0.00066 0.00050 -0.00003 0.00007 26 4YY 0.00098 0.00067 -0.00113 0.00016 -0.00024 27 4ZZ -0.00063 -0.00033 -0.00031 -0.00008 0.00000 28 4XY 0.00060 -0.00003 0.00002 0.00002 -0.00001 29 4XZ 0.00003 0.00000 0.00003 0.00050 0.00000 30 4YZ 0.00001 -0.00001 0.00000 0.00082 -0.00002 31 3 H 1S -0.00162 -0.00060 -0.00227 -0.00009 -0.00001 32 2S -0.00630 -0.00049 -0.00907 -0.00081 -0.00047 33 3PX 0.00001 -0.00001 0.00002 -0.00001 0.00000 34 3PY 0.00001 0.00001 0.00006 0.00007 0.00000 35 3PZ -0.00001 -0.00001 0.00005 0.00012 0.00000 36 4 H 1S -0.00229 0.00023 0.00039 0.00000 0.00014 37 2S -0.00658 -0.00339 0.00051 -0.00001 0.00118 38 3PX -0.00003 0.00009 0.00006 0.00000 0.00000 39 3PY 0.00003 0.00009 0.00000 0.00000 0.00000 40 3PZ 0.00000 0.00000 0.00000 0.00017 0.00000 41 5 C 1S -0.00033 -0.00120 0.00000 -0.00006 -0.00020 42 2S 0.00800 0.01667 0.00000 0.00052 0.00333 43 2PX 0.03283 0.01994 0.00000 0.00094 0.00234 44 2PY 0.00000 0.00000 0.00644 0.00000 0.00000 45 2PZ 0.00176 0.00126 0.00000 0.00698 0.00024 46 3S 0.00284 0.01703 0.00000 0.00203 0.00396 47 3PX 0.01703 0.00385 0.00000 0.00085 0.00130 48 3PY 0.00000 0.00000 0.00570 0.00000 0.00000 49 3PZ 0.00203 0.00085 0.00000 0.00687 0.00015 50 4XX 0.00396 0.00130 0.00000 0.00015 -0.00004 51 4YY -0.00191 -0.00163 0.00000 -0.00007 -0.00004 52 4ZZ -0.00049 -0.00042 0.00000 -0.00005 -0.00006 53 4XY 0.00000 0.00000 0.00034 0.00000 0.00000 54 4XZ 0.00004 0.00004 0.00000 0.00108 -0.00001 55 4YZ 0.00000 0.00000 0.00001 0.00000 0.00000 56 6 C 1S 0.00003 0.00013 -0.00001 0.00000 0.00000 57 2S -0.00060 -0.00190 0.00004 0.00001 0.00001 58 2PX -0.00348 -0.00510 0.00138 0.00000 0.00004 59 2PY 0.00069 -0.00074 0.00002 0.00000 0.00002 60 2PZ 0.00000 0.00000 0.00000 -0.00081 0.00000 61 3S -0.00237 -0.00477 -0.00177 0.00005 0.00004 62 3PX -0.00712 -0.00376 0.00153 -0.00006 0.00008 63 3PY 0.00130 -0.00145 -0.00036 0.00000 0.00004 64 3PZ 0.00003 0.00000 0.00000 -0.00469 0.00000 65 4XX 0.00041 0.00064 0.00001 0.00000 0.00000 66 4YY -0.00019 -0.00024 0.00000 0.00000 0.00000 67 4ZZ 0.00000 0.00001 -0.00002 0.00000 0.00000 68 4XY 0.00004 0.00003 0.00001 0.00000 0.00000 69 4XZ 0.00000 0.00000 0.00000 0.00004 0.00000 70 4YZ 0.00000 0.00000 0.00000 0.00001 0.00000 71 7 H 1S 0.00009 0.00023 -0.00002 0.00000 0.00000 72 2S 0.00146 0.00272 -0.00003 -0.00005 0.00000 73 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 74 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 75 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 8 H 1S -0.00071 -0.00059 -0.00049 -0.00002 0.00000 77 2S -0.00490 -0.00252 -0.00140 0.00033 -0.00005 78 3PX 0.00000 -0.00001 0.00002 0.00000 0.00000 79 3PY -0.00001 -0.00002 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 9 H 1S 0.03766 0.00722 0.03248 0.00323 -0.00131 82 2S 0.02531 0.00815 0.03025 0.00350 -0.00257 83 3PX 0.00028 0.00022 0.00015 0.00003 0.00000 84 3PY 0.00110 0.00014 -0.00002 0.00011 -0.00006 85 3PZ 0.00010 0.00003 0.00012 0.00085 0.00000 86 10 H 1S -0.00426 -0.00210 0.00035 -0.00036 0.00002 87 2S -0.01617 -0.00764 0.00032 -0.00148 -0.00019 88 3PX 0.00004 0.00012 0.00004 0.00002 0.00000 89 3PY -0.00004 -0.00003 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00001 0.00000 0.00001 0.00000 11 12 13 14 15 11 4YY 0.00123 12 4ZZ 0.00011 0.00090 13 4XY 0.00000 0.00000 0.00113 14 4XZ 0.00000 0.00000 0.00000 0.00068 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00045 16 2 C 1S -0.00008 0.00000 -0.00024 -0.00001 -0.00001 17 2S 0.00075 -0.00047 0.00217 0.00009 0.00005 18 2PX 0.00196 -0.00039 0.00024 0.00002 0.00010 19 2PY -0.00190 -0.00061 0.00187 0.00018 -0.00001 20 2PZ 0.00010 0.00003 0.00017 0.00090 0.00140 21 3S 0.00086 -0.00080 0.00091 0.00004 0.00000 22 3PX 0.00091 -0.00032 -0.00004 0.00001 0.00000 23 3PY -0.00108 -0.00028 0.00003 0.00003 0.00000 24 3PZ 0.00021 -0.00008 0.00003 0.00065 0.00086 25 4XX -0.00025 0.00000 0.00001 0.00000 -0.00002 26 4YY 0.00011 0.00000 -0.00014 0.00001 0.00002 27 4ZZ 0.00000 0.00002 -0.00006 0.00000 0.00000 28 4XY -0.00011 -0.00005 0.00007 0.00000 0.00000 29 4XZ 0.00001 0.00000 0.00000 0.00001 0.00004 30 4YZ 0.00003 0.00000 0.00000 0.00003 0.00002 31 3 H 1S 0.00015 0.00000 -0.00001 0.00000 0.00002 32 2S 0.00123 0.00011 -0.00010 0.00000 0.00008 33 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 4 H 1S -0.00003 0.00000 0.00004 0.00000 0.00000 37 2S -0.00053 0.00005 0.00007 0.00000 0.00000 38 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5 C 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 42 2S -0.00044 -0.00026 0.00000 0.00012 0.00000 43 2PX -0.00122 -0.00059 0.00000 0.00029 0.00000 44 2PY 0.00000 0.00000 0.00156 0.00000 0.00005 45 2PZ -0.00003 0.00002 0.00000 0.00127 0.00000 46 3S -0.00191 -0.00049 0.00000 0.00004 0.00000 47 3PX -0.00163 -0.00042 0.00000 0.00004 0.00000 48 3PY 0.00000 0.00000 0.00034 0.00000 0.00001 49 3PZ -0.00007 -0.00005 0.00000 0.00108 0.00000 50 4XX -0.00004 -0.00006 0.00000 -0.00001 0.00000 51 4YY 0.00003 0.00001 0.00000 0.00000 0.00000 52 4ZZ 0.00001 0.00001 0.00000 0.00000 0.00000 53 4XY 0.00000 0.00000 -0.00020 0.00000 -0.00001 54 4XZ 0.00000 0.00000 0.00000 -0.00012 0.00000 55 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 56 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 2S 0.00000 0.00000 0.00001 0.00000 0.00000 58 2PX 0.00001 0.00000 0.00005 0.00000 0.00000 59 2PY 0.00000 0.00000 0.00001 0.00000 0.00000 60 2PZ 0.00000 0.00000 0.00000 0.00002 0.00000 61 3S 0.00006 0.00003 0.00015 0.00000 0.00000 62 3PX 0.00014 0.00002 0.00018 0.00000 0.00000 63 3PY 0.00003 -0.00001 0.00000 0.00000 0.00000 64 3PZ 0.00000 0.00000 0.00000 0.00028 -0.00002 65 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 66 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 67 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 69 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00000 0.00000 0.00000 0.00000 0.00000 73 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 74 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 75 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00006 0.00001 -0.00004 0.00000 0.00000 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 9 H 1S 0.00261 -0.00071 0.00186 0.00012 0.00068 82 2S 0.00351 -0.00052 0.00048 0.00003 0.00014 83 3PX -0.00001 -0.00001 -0.00002 0.00000 0.00001 84 3PY 0.00003 -0.00007 0.00002 0.00001 0.00002 85 3PZ -0.00002 0.00000 0.00001 0.00001 -0.00005 86 10 H 1S 0.00000 0.00000 0.00006 0.00001 0.00000 87 2S 0.00022 0.00006 0.00030 0.00003 0.00002 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 2 C 1S 2.05376 17 2S -0.01431 0.32588 18 2PX 0.00000 0.00000 0.40905 19 2PY 0.00000 0.00000 0.00000 0.40488 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.33769 21 3S -0.02978 0.21610 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.08292 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.08429 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.13126 25 4XX -0.00128 -0.00344 0.00000 0.00000 0.00000 26 4YY -0.00125 -0.00409 0.00000 0.00000 0.00000 27 4ZZ -0.00093 -0.01113 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 H 1S -0.00205 0.03316 0.01162 0.07572 0.00997 32 2S -0.00162 0.02014 0.00788 0.04800 0.00566 33 3PX -0.00003 0.00037 0.00049 0.00067 0.00012 34 3PY -0.00022 0.00254 0.00077 0.00099 0.00065 35 3PZ -0.00003 0.00034 0.00011 0.00066 0.00063 36 4 H 1S -0.00208 0.03370 0.09416 0.00054 0.00295 37 2S -0.00171 0.02151 0.05976 0.00045 0.00210 38 3PX -0.00027 0.00312 0.00249 0.00005 0.00025 39 3PY 0.00000 0.00001 0.00003 0.00108 0.00000 40 3PZ -0.00001 0.00010 0.00023 0.00000 0.00106 41 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 2S 0.00000 -0.00005 -0.00021 -0.00004 0.00000 43 2PX 0.00000 -0.00021 -0.00053 -0.00017 0.00000 44 2PY 0.00000 -0.00005 -0.00010 -0.00001 0.00000 45 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 46 3S 0.00003 -0.00060 -0.00348 0.00069 0.00000 47 3PX 0.00013 -0.00190 -0.00510 -0.00074 0.00000 48 3PY -0.00001 0.00004 0.00138 0.00002 0.00000 49 3PZ 0.00000 0.00001 0.00000 0.00000 -0.00081 50 4XX 0.00000 0.00001 0.00004 0.00002 0.00000 51 4YY 0.00000 0.00000 0.00001 0.00000 0.00000 52 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 4XY 0.00000 0.00001 0.00005 0.00001 0.00000 54 4XZ 0.00000 0.00000 0.00000 0.00000 0.00002 55 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 2S 0.00000 0.00000 0.00000 0.00000 0.00000 58 2PX 0.00000 0.00000 -0.00002 0.00000 0.00000 59 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 61 3S 0.00001 -0.00020 -0.00072 0.00000 -0.00003 62 3PX 0.00002 -0.00034 -0.00033 0.00000 0.00004 63 3PY 0.00000 0.00000 0.00000 -0.00005 0.00000 64 3PZ 0.00000 -0.00002 0.00000 0.00000 -0.00056 65 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 66 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 67 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 69 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00000 0.00000 0.00001 0.00000 0.00000 73 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 74 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 75 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00009 0.00041 -0.00004 0.00010 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 9 H 1S 0.00000 -0.00028 -0.00003 -0.00072 -0.00005 82 2S 0.00028 -0.00435 -0.00027 -0.00984 -0.00054 83 3PX 0.00000 0.00000 0.00000 0.00001 0.00000 84 3PY 0.00000 0.00001 0.00001 0.00009 0.00001 85 3PZ 0.00000 0.00000 0.00000 0.00002 0.00001 86 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00013 0.00033 0.00013 -0.00003 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3S 0.23602 22 3PX 0.00000 0.05549 23 3PY 0.00000 0.00000 0.05836 24 3PZ 0.00000 0.00000 0.00000 0.16400 25 4XX -0.00222 0.00000 0.00000 0.00000 0.00125 26 4YY -0.00264 0.00000 0.00000 0.00000 -0.00022 27 4ZZ -0.00739 0.00000 0.00000 0.00000 0.00011 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 H 1S 0.03936 0.00477 0.03753 0.00480 -0.00137 32 2S 0.02485 0.00577 0.03624 0.00338 -0.00299 33 3PX 0.00017 0.00037 0.00012 0.00004 0.00000 34 3PY 0.00128 0.00009 -0.00001 0.00017 -0.00007 35 3PZ 0.00017 0.00003 0.00016 0.00088 0.00000 36 4 H 1S 0.03404 0.04698 -0.00005 0.00117 0.00426 37 2S 0.01814 0.04528 0.00010 0.00151 0.00443 38 3PX 0.00146 0.00011 0.00000 0.00006 0.00007 39 3PY 0.00001 0.00000 0.00055 0.00000 0.00000 40 3PZ 0.00004 0.00007 0.00000 0.00109 0.00000 41 5 C 1S 0.00006 0.00014 0.00002 0.00000 0.00000 42 2S -0.00138 -0.00234 -0.00044 0.00000 0.00003 43 2PX -0.00169 -0.00082 -0.00140 0.00000 0.00013 44 2PY -0.00179 -0.00094 -0.00001 0.00001 0.00001 45 2PZ 0.00000 -0.00003 -0.00001 -0.00106 0.00000 46 3S -0.00237 -0.00712 0.00130 0.00003 0.00041 47 3PX -0.00477 -0.00376 -0.00145 0.00000 0.00064 48 3PY -0.00177 0.00153 -0.00036 0.00000 0.00001 49 3PZ 0.00005 -0.00006 0.00000 -0.00469 0.00000 50 4XX 0.00004 0.00008 0.00004 0.00000 0.00000 51 4YY 0.00006 0.00014 0.00003 0.00000 0.00000 52 4ZZ 0.00003 0.00002 -0.00001 0.00000 0.00000 53 4XY 0.00015 0.00018 0.00000 0.00000 0.00000 54 4XZ 0.00000 0.00000 0.00000 0.00028 0.00000 55 4YZ 0.00000 0.00000 0.00000 -0.00002 0.00000 56 6 C 1S 0.00001 0.00002 0.00000 0.00000 0.00000 57 2S -0.00020 -0.00034 0.00000 -0.00002 0.00000 58 2PX -0.00072 -0.00033 0.00000 0.00000 0.00000 59 2PY 0.00000 0.00000 -0.00005 0.00000 0.00000 60 2PZ -0.00003 0.00004 0.00000 -0.00056 0.00000 61 3S -0.00184 -0.00277 0.00000 -0.00017 -0.00001 62 3PX -0.00277 0.00011 0.00000 0.00022 -0.00001 63 3PY 0.00000 0.00000 -0.00032 0.00000 0.00000 64 3PZ -0.00017 0.00022 0.00000 -0.00418 0.00000 65 4XX -0.00001 -0.00001 0.00000 0.00000 0.00000 66 4YY 0.00001 0.00001 0.00000 0.00000 0.00000 67 4ZZ 0.00000 0.00001 0.00000 0.00000 0.00000 68 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 69 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00007 0.00005 0.00000 0.00000 0.00000 73 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 74 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 75 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 8 H 1S 0.00009 0.00031 -0.00017 0.00002 0.00000 77 2S 0.00155 0.00281 -0.00052 0.00066 -0.00004 78 3PX 0.00000 0.00001 0.00001 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 81 9 H 1S -0.00405 -0.00032 -0.00331 -0.00014 -0.00002 82 2S -0.01454 -0.00063 -0.01276 -0.00036 -0.00050 83 3PX 0.00002 -0.00002 0.00005 0.00000 0.00000 84 3PY 0.00002 0.00002 0.00013 0.00006 0.00000 85 3PZ -0.00001 -0.00001 0.00006 0.00015 0.00000 86 10 H 1S 0.00012 0.00012 0.00010 -0.00003 0.00000 87 2S 0.00182 0.00180 0.00102 -0.00028 -0.00002 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00121 27 4ZZ 0.00013 0.00091 28 4XY 0.00000 0.00000 0.00081 29 4XZ 0.00000 0.00000 0.00000 0.00032 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00048 31 3 H 1S 0.00243 -0.00067 0.00136 0.00011 0.00089 32 2S 0.00326 -0.00032 0.00031 0.00002 0.00018 33 3PX -0.00002 -0.00001 -0.00003 -0.00001 0.00000 34 3PY 0.00003 -0.00007 0.00001 0.00001 0.00002 35 3PZ -0.00002 0.00000 0.00001 0.00001 -0.00005 36 4 H 1S -0.00131 -0.00075 0.00007 0.00034 -0.00001 37 2S -0.00339 -0.00087 0.00001 0.00007 0.00000 38 3PX -0.00005 -0.00007 0.00000 0.00001 0.00000 39 3PY 0.00000 0.00000 -0.00007 0.00000 -0.00001 40 3PZ 0.00000 0.00001 0.00000 -0.00006 0.00000 41 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 2S 0.00000 0.00000 0.00000 0.00000 0.00000 43 2PX -0.00002 0.00000 0.00003 0.00000 0.00000 44 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 3S -0.00019 0.00000 0.00004 0.00000 0.00000 47 3PX -0.00024 0.00001 0.00003 0.00000 0.00000 48 3PY 0.00000 -0.00002 0.00001 0.00000 0.00000 49 3PZ 0.00000 0.00000 0.00000 0.00004 0.00001 50 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 51 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 52 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 54 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 2S 0.00000 0.00000 0.00000 0.00000 0.00000 58 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 3S 0.00001 0.00000 0.00000 0.00000 0.00000 62 3PX 0.00001 0.00001 0.00000 0.00000 0.00000 63 3PY 0.00000 0.00000 -0.00001 0.00000 0.00000 64 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 66 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 67 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 69 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00000 0.00000 0.00000 0.00000 0.00000 73 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 74 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 75 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00001 0.00000 0.00000 0.00000 0.00000 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 9 H 1S 0.00019 0.00000 -0.00001 0.00000 0.00002 82 2S 0.00130 0.00016 -0.00009 0.00000 0.00008 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00001 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00000 0.00000 0.00000 0.00000 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 3 H 1S 0.21744 32 2S 0.11296 0.15243 33 3PX 0.00000 0.00000 0.00017 34 3PY 0.00000 0.00000 0.00000 0.00045 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.00023 36 4 H 1S -0.00050 -0.00836 0.00005 0.00000 0.00000 37 2S -0.00842 -0.02703 0.00021 -0.00010 -0.00001 38 3PX 0.00001 -0.00009 0.00000 0.00000 0.00000 39 3PY 0.00003 0.00017 0.00000 0.00000 0.00000 40 3PZ 0.00001 0.00002 0.00000 0.00000 0.00000 41 5 C 1S 0.00000 0.00002 0.00000 0.00000 0.00000 42 2S 0.00000 -0.00041 0.00000 0.00000 0.00000 43 2PX -0.00001 -0.00105 0.00000 0.00000 0.00000 44 2PY 0.00000 0.00007 0.00000 0.00000 0.00000 45 2PZ 0.00000 0.00008 0.00000 0.00000 0.00000 46 3S -0.00071 -0.00490 0.00000 -0.00001 0.00000 47 3PX -0.00059 -0.00252 -0.00001 -0.00002 0.00000 48 3PY -0.00049 -0.00140 0.00002 0.00000 0.00000 49 3PZ -0.00002 0.00033 0.00000 0.00000 0.00000 50 4XX 0.00000 -0.00005 0.00000 0.00000 0.00000 51 4YY 0.00000 0.00006 0.00000 0.00000 0.00000 52 4ZZ 0.00000 0.00001 0.00000 0.00000 0.00000 53 4XY 0.00000 -0.00004 0.00000 0.00000 0.00000 54 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 2S 0.00000 0.00009 0.00000 0.00000 0.00000 58 2PX 0.00000 0.00041 0.00000 0.00000 0.00000 59 2PY 0.00000 -0.00004 0.00000 0.00000 0.00000 60 2PZ 0.00000 0.00010 0.00000 0.00000 0.00000 61 3S 0.00009 0.00155 0.00000 0.00000 0.00000 62 3PX 0.00031 0.00281 0.00001 0.00000 0.00000 63 3PY -0.00017 -0.00052 0.00001 0.00000 0.00000 64 3PZ 0.00002 0.00066 0.00000 0.00000 -0.00001 65 4XX 0.00000 -0.00004 0.00000 0.00000 0.00000 66 4YY 0.00000 0.00001 0.00000 0.00000 0.00000 67 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 69 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00000 -0.00012 0.00000 0.00000 0.00000 73 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 74 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 75 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 8 H 1S 0.00000 0.00013 0.00000 0.00000 0.00000 77 2S 0.00013 0.00181 0.00002 0.00000 0.00001 78 3PX 0.00000 0.00002 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00001 0.00000 0.00000 0.00000 81 9 H 1S 0.00000 0.00047 0.00000 0.00000 0.00000 82 2S 0.00044 0.00529 0.00000 0.00000 0.00000 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00009 0.00000 0.00000 0.00000 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 4 H 1S 0.21822 37 2S 0.11391 0.15111 38 3PX 0.00000 0.00000 0.00052 39 3PY 0.00000 0.00000 0.00000 0.00013 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00021 41 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 2S 0.00000 0.00011 0.00000 0.00000 0.00000 43 2PX 0.00000 0.00040 0.00000 0.00000 0.00000 44 2PY 0.00000 0.00004 0.00000 0.00000 0.00000 45 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 3S 0.00009 0.00146 0.00000 0.00000 0.00000 47 3PX 0.00023 0.00272 0.00000 0.00000 0.00000 48 3PY -0.00002 -0.00003 0.00000 0.00000 0.00000 49 3PZ 0.00000 -0.00005 0.00000 0.00000 0.00000 50 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 51 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 52 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 54 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 2S 0.00000 0.00000 0.00000 0.00000 0.00000 58 2PX 0.00000 0.00001 0.00000 0.00000 0.00000 59 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 3S 0.00000 0.00007 0.00000 0.00000 0.00000 62 3PX 0.00000 0.00005 0.00000 0.00000 0.00000 63 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 64 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 66 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 67 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 69 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00000 0.00000 0.00000 0.00000 0.00000 73 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 74 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 75 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00012 0.00000 0.00000 0.00000 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 9 H 1S -0.00002 -0.00130 0.00000 0.00000 0.00000 82 2S -0.00125 -0.00610 -0.00002 -0.00003 0.00000 83 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 84 3PY 0.00000 -0.00004 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 -0.00018 0.00000 0.00000 0.00000 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 5 C 1S 2.05307 42 2S -0.01440 0.33276 43 2PX 0.00000 0.00000 0.40700 44 2PY 0.00000 0.00000 0.00000 0.41698 45 2PZ 0.00000 0.00000 0.00000 0.00000 0.33209 46 3S -0.02860 0.20307 0.00000 0.00000 0.00000 47 3PX 0.00000 0.00000 0.07007 0.00000 0.00000 48 3PY 0.00000 0.00000 0.00000 0.06534 0.00000 49 3PZ 0.00000 0.00000 0.00000 0.00000 0.11804 50 4XX -0.00130 -0.00302 0.00000 0.00000 0.00000 51 4YY -0.00126 -0.00377 0.00000 0.00000 0.00000 52 4ZZ -0.00092 -0.01096 0.00000 0.00000 0.00000 53 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 54 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 6 C 1S 0.00000 -0.00081 -0.00134 -0.00243 -0.00006 57 2S -0.00080 0.01459 0.01711 0.03135 0.00085 58 2PX -0.00143 0.01889 0.00442 0.03788 -0.00051 59 2PY -0.00230 0.03063 0.03589 0.02601 0.00507 60 2PZ -0.00006 0.00088 -0.00031 0.00494 0.03076 61 3S -0.00072 0.01390 0.01262 0.02834 0.00065 62 3PX -0.00084 0.01039 -0.00219 0.01320 -0.00065 63 3PY -0.00139 0.01487 0.01337 0.00040 0.00276 64 3PZ -0.00004 0.00044 -0.00040 0.00273 0.04750 65 4XX 0.00001 -0.00028 -0.00092 0.00025 0.00001 66 4YY -0.00008 0.00078 0.00197 -0.00191 0.00009 67 4ZZ 0.00001 -0.00050 -0.00043 -0.00076 0.00003 68 4XY -0.00023 0.00217 0.00032 0.00211 0.00018 69 4XZ -0.00001 0.00009 0.00002 0.00023 0.00082 70 4YZ -0.00001 0.00005 0.00009 0.00001 0.00143 71 7 H 1S 0.00000 -0.00024 -0.00056 -0.00015 0.00000 72 2S 0.00023 -0.00346 -0.00736 -0.00145 0.00000 73 3PX 0.00000 0.00001 0.00004 0.00003 0.00000 74 3PY 0.00000 0.00001 0.00003 0.00001 0.00000 75 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 76 8 H 1S 0.00000 -0.00023 -0.00003 -0.00066 -0.00004 77 2S 0.00021 -0.00379 0.00014 -0.00901 -0.00067 78 3PX 0.00000 0.00000 0.00000 0.00001 0.00000 79 3PY 0.00000 0.00001 0.00001 0.00007 0.00002 80 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 81 9 H 1S 0.00000 -0.00018 -0.00055 -0.00011 -0.00001 82 2S 0.00019 -0.00309 -0.00778 -0.00188 -0.00037 83 3PX 0.00000 0.00001 0.00005 0.00000 0.00001 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 10 H 1S -0.00199 0.03191 0.01547 0.07564 0.00727 87 2S -0.00151 0.01678 0.01053 0.05062 0.00507 88 3PX -0.00004 0.00048 0.00030 0.00105 0.00012 89 3PY -0.00021 0.00246 0.00106 0.00091 0.00044 90 3PZ -0.00002 0.00023 0.00012 0.00048 0.00076 46 47 48 49 50 46 3S 0.21334 47 3PX 0.00000 0.04275 48 3PY 0.00000 0.00000 0.04141 49 3PZ 0.00000 0.00000 0.00000 0.13399 50 4XX -0.00133 0.00000 0.00000 0.00000 0.00140 51 4YY -0.00226 0.00000 0.00000 0.00000 -0.00023 52 4ZZ -0.00671 0.00000 0.00000 0.00000 0.00008 53 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 54 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 6 C 1S -0.00032 -0.00052 -0.00103 -0.00003 0.00000 57 2S 0.00829 0.00665 0.01246 0.00038 -0.00022 58 2PX 0.01145 0.00009 0.00584 -0.00074 -0.00096 59 2PY 0.01609 0.01159 0.00018 0.00254 0.00024 60 2PZ 0.00025 -0.00061 0.00230 0.04541 0.00002 61 3S -0.00086 0.00436 0.01271 0.00017 -0.00044 62 3PX 0.00634 0.00120 0.00377 -0.00096 -0.00103 63 3PY 0.00709 0.00773 -0.00049 0.00252 0.00005 64 3PZ -0.00030 -0.00084 0.00225 0.07833 -0.00006 65 4XX -0.00013 -0.00066 0.00050 -0.00003 0.00007 66 4YY 0.00098 0.00067 -0.00113 0.00016 -0.00024 67 4ZZ -0.00063 -0.00033 -0.00031 -0.00008 0.00000 68 4XY 0.00060 -0.00003 0.00002 0.00002 -0.00001 69 4XZ 0.00003 0.00000 0.00003 0.00050 0.00000 70 4YZ 0.00001 -0.00001 0.00000 0.00082 -0.00002 71 7 H 1S -0.00229 0.00023 0.00039 0.00000 0.00014 72 2S -0.00658 -0.00339 0.00051 -0.00001 0.00118 73 3PX -0.00003 0.00009 0.00006 0.00000 0.00000 74 3PY 0.00003 0.00009 0.00000 0.00000 0.00000 75 3PZ 0.00000 0.00000 0.00000 0.00017 0.00000 76 8 H 1S -0.00162 -0.00060 -0.00227 -0.00009 -0.00001 77 2S -0.00630 -0.00049 -0.00907 -0.00081 -0.00047 78 3PX 0.00001 -0.00001 0.00002 -0.00001 0.00000 79 3PY 0.00001 0.00001 0.00006 0.00007 0.00000 80 3PZ -0.00001 -0.00001 0.00005 0.00012 0.00000 81 9 H 1S -0.00426 -0.00210 0.00035 -0.00036 0.00002 82 2S -0.01617 -0.00764 0.00032 -0.00148 -0.00019 83 3PX 0.00004 0.00012 0.00004 0.00002 0.00000 84 3PY -0.00004 -0.00003 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00001 0.00000 0.00001 0.00000 86 10 H 1S 0.03766 0.00722 0.03248 0.00323 -0.00131 87 2S 0.02531 0.00815 0.03025 0.00350 -0.00257 88 3PX 0.00028 0.00022 0.00015 0.00003 0.00000 89 3PY 0.00110 0.00014 -0.00002 0.00011 -0.00006 90 3PZ 0.00010 0.00003 0.00012 0.00085 0.00000 51 52 53 54 55 51 4YY 0.00123 52 4ZZ 0.00011 0.00090 53 4XY 0.00000 0.00000 0.00113 54 4XZ 0.00000 0.00000 0.00000 0.00068 55 4YZ 0.00000 0.00000 0.00000 0.00000 0.00045 56 6 C 1S -0.00008 0.00000 -0.00024 -0.00001 -0.00001 57 2S 0.00075 -0.00047 0.00217 0.00009 0.00005 58 2PX 0.00196 -0.00039 0.00024 0.00002 0.00010 59 2PY -0.00190 -0.00061 0.00187 0.00018 -0.00001 60 2PZ 0.00010 0.00003 0.00017 0.00090 0.00140 61 3S 0.00086 -0.00080 0.00091 0.00004 0.00000 62 3PX 0.00091 -0.00032 -0.00004 0.00001 0.00000 63 3PY -0.00108 -0.00028 0.00003 0.00003 0.00000 64 3PZ 0.00021 -0.00008 0.00003 0.00065 0.00086 65 4XX -0.00025 0.00000 0.00001 0.00000 -0.00002 66 4YY 0.00011 0.00000 -0.00014 0.00001 0.00002 67 4ZZ 0.00000 0.00002 -0.00006 0.00000 0.00000 68 4XY -0.00011 -0.00005 0.00007 0.00000 0.00000 69 4XZ 0.00001 0.00000 0.00000 0.00001 0.00004 70 4YZ 0.00003 0.00000 0.00000 0.00003 0.00002 71 7 H 1S -0.00003 0.00000 0.00004 0.00000 0.00000 72 2S -0.00053 0.00005 0.00007 0.00000 0.00000 73 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 74 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 75 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 8 H 1S 0.00015 0.00000 -0.00001 0.00000 0.00002 77 2S 0.00123 0.00011 -0.00010 0.00000 0.00008 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 9 H 1S 0.00000 0.00000 0.00006 0.00001 0.00000 82 2S 0.00022 0.00006 0.00030 0.00003 0.00002 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 10 H 1S 0.00261 -0.00071 0.00186 0.00012 0.00068 87 2S 0.00351 -0.00052 0.00048 0.00003 0.00014 88 3PX -0.00001 -0.00001 -0.00002 0.00000 0.00001 89 3PY 0.00003 -0.00007 0.00002 0.00001 0.00002 90 3PZ -0.00002 0.00000 0.00001 0.00001 -0.00005 56 57 58 59 60 56 6 C 1S 2.05376 57 2S -0.01431 0.32588 58 2PX 0.00000 0.00000 0.40905 59 2PY 0.00000 0.00000 0.00000 0.40488 60 2PZ 0.00000 0.00000 0.00000 0.00000 0.33769 61 3S -0.02978 0.21610 0.00000 0.00000 0.00000 62 3PX 0.00000 0.00000 0.08292 0.00000 0.00000 63 3PY 0.00000 0.00000 0.00000 0.08429 0.00000 64 3PZ 0.00000 0.00000 0.00000 0.00000 0.13126 65 4XX -0.00128 -0.00344 0.00000 0.00000 0.00000 66 4YY -0.00125 -0.00409 0.00000 0.00000 0.00000 67 4ZZ -0.00093 -0.01113 0.00000 0.00000 0.00000 68 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 69 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 7 H 1S -0.00208 0.03370 0.09416 0.00054 0.00296 72 2S -0.00171 0.02151 0.05976 0.00045 0.00210 73 3PX -0.00027 0.00312 0.00249 0.00005 0.00025 74 3PY 0.00000 0.00001 0.00003 0.00108 0.00000 75 3PZ -0.00001 0.00010 0.00023 0.00000 0.00106 76 8 H 1S -0.00205 0.03316 0.01162 0.07572 0.00997 77 2S -0.00162 0.02014 0.00788 0.04800 0.00566 78 3PX -0.00003 0.00037 0.00049 0.00067 0.00012 79 3PY -0.00022 0.00254 0.00077 0.00099 0.00065 80 3PZ -0.00003 0.00034 0.00011 0.00066 0.00063 81 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 82 2S 0.00000 0.00013 0.00033 0.00013 -0.00003 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 10 H 1S 0.00000 -0.00028 -0.00003 -0.00072 -0.00005 87 2S 0.00028 -0.00435 -0.00027 -0.00984 -0.00054 88 3PX 0.00000 0.00000 0.00000 0.00001 0.00000 89 3PY 0.00000 0.00001 0.00001 0.00009 0.00001 90 3PZ 0.00000 0.00000 0.00000 0.00002 0.00001 61 62 63 64 65 61 3S 0.23602 62 3PX 0.00000 0.05549 63 3PY 0.00000 0.00000 0.05836 64 3PZ 0.00000 0.00000 0.00000 0.16400 65 4XX -0.00222 0.00000 0.00000 0.00000 0.00125 66 4YY -0.00264 0.00000 0.00000 0.00000 -0.00022 67 4ZZ -0.00739 0.00000 0.00000 0.00000 0.00011 68 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 69 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 7 H 1S 0.03404 0.04698 -0.00005 0.00117 0.00426 72 2S 0.01814 0.04528 0.00010 0.00151 0.00443 73 3PX 0.00146 0.00011 0.00000 0.00006 0.00007 74 3PY 0.00001 0.00000 0.00055 0.00000 0.00000 75 3PZ 0.00004 0.00007 0.00000 0.00109 0.00000 76 8 H 1S 0.03936 0.00477 0.03753 0.00480 -0.00137 77 2S 0.02485 0.00577 0.03624 0.00338 -0.00299 78 3PX 0.00017 0.00037 0.00012 0.00004 0.00000 79 3PY 0.00128 0.00009 -0.00001 0.00017 -0.00007 80 3PZ 0.00017 0.00003 0.00016 0.00088 0.00000 81 9 H 1S 0.00012 0.00012 0.00010 -0.00003 0.00000 82 2S 0.00182 0.00180 0.00102 -0.00028 -0.00002 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 10 H 1S -0.00405 -0.00032 -0.00331 -0.00014 -0.00002 87 2S -0.01454 -0.00063 -0.01276 -0.00036 -0.00050 88 3PX 0.00002 -0.00002 0.00005 0.00000 0.00000 89 3PY 0.00002 0.00002 0.00013 0.00006 0.00000 90 3PZ -0.00001 -0.00001 0.00006 0.00015 0.00000 66 67 68 69 70 66 4YY 0.00121 67 4ZZ 0.00013 0.00091 68 4XY 0.00000 0.00000 0.00081 69 4XZ 0.00000 0.00000 0.00000 0.00032 70 4YZ 0.00000 0.00000 0.00000 0.00000 0.00048 71 7 H 1S -0.00131 -0.00075 0.00007 0.00034 -0.00001 72 2S -0.00339 -0.00087 0.00001 0.00007 0.00000 73 3PX -0.00005 -0.00007 0.00000 0.00001 0.00000 74 3PY 0.00000 0.00000 -0.00007 0.00000 -0.00001 75 3PZ 0.00000 0.00001 0.00000 -0.00006 0.00000 76 8 H 1S 0.00243 -0.00067 0.00136 0.00011 0.00089 77 2S 0.00326 -0.00032 0.00031 0.00002 0.00018 78 3PX -0.00002 -0.00001 -0.00003 -0.00001 0.00000 79 3PY 0.00003 -0.00007 0.00001 0.00001 0.00002 80 3PZ -0.00002 0.00000 0.00001 0.00001 -0.00005 81 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 82 2S 0.00000 0.00000 0.00000 0.00000 0.00000 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 10 H 1S 0.00019 0.00000 -0.00001 0.00000 0.00002 87 2S 0.00130 0.00016 -0.00009 0.00000 0.00008 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00001 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 71 7 H 1S 0.21822 72 2S 0.11391 0.15111 73 3PX 0.00000 0.00000 0.00052 74 3PY 0.00000 0.00000 0.00000 0.00013 75 3PZ 0.00000 0.00000 0.00000 0.00000 0.00021 76 8 H 1S -0.00050 -0.00842 0.00001 0.00003 0.00001 77 2S -0.00836 -0.02703 -0.00009 0.00017 0.00002 78 3PX 0.00005 0.00021 0.00000 0.00000 0.00000 79 3PY 0.00000 -0.00010 0.00000 0.00000 0.00000 80 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 81 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 82 2S 0.00000 -0.00018 0.00000 0.00000 0.00000 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 10 H 1S -0.00002 -0.00130 0.00000 0.00000 0.00000 87 2S -0.00125 -0.00610 -0.00002 -0.00003 0.00000 88 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 89 3PY 0.00000 -0.00004 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 8 H 1S 0.21744 77 2S 0.11296 0.15243 78 3PX 0.00000 0.00000 0.00017 79 3PY 0.00000 0.00000 0.00000 0.00045 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00023 81 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 82 2S 0.00000 0.00009 0.00000 0.00000 0.00000 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 10 H 1S 0.00000 0.00047 0.00000 0.00000 0.00000 87 2S 0.00044 0.00529 0.00000 0.00000 0.00000 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 81 9 H 1S 0.22140 82 2S 0.12106 0.17136 83 3PX 0.00000 0.00000 0.00019 84 3PY 0.00000 0.00000 0.00000 0.00044 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00022 86 10 H 1S -0.00001 -0.00071 0.00000 0.00000 0.00000 87 2S -0.00071 -0.00296 -0.00005 0.00000 -0.00001 88 3PX 0.00000 -0.00005 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 86 87 88 89 90 86 10 H 1S 0.22140 87 2S 0.12106 0.17136 88 3PX 0.00000 0.00000 0.00019 89 3PY 0.00000 0.00000 0.00000 0.00044 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00022 Gross orbital populations: 1 1 1 C 1S 1.99185 2 2S 0.71440 3 2PX 0.73645 4 2PY 0.74598 5 2PZ 0.57108 6 3S 0.50407 7 3PX 0.18451 8 3PY 0.20869 9 3PZ 0.40043 10 4XX 0.00090 11 4YY -0.00249 12 4ZZ -0.02332 13 4XY 0.01091 14 4XZ 0.00585 15 4YZ 0.00386 16 2 C 1S 1.99177 17 2S 0.70952 18 2PX 0.73779 19 2PY 0.73219 20 2PZ 0.57667 21 3S 0.56737 22 3PX 0.25983 23 3PY 0.24485 24 3PZ 0.42958 25 4XX -0.00233 26 4YY -0.00359 27 4ZZ -0.02391 28 4XY 0.00753 29 4XZ 0.00263 30 4YZ 0.00407 31 3 H 1S 0.53273 32 2S 0.35482 33 3PX 0.00276 34 3PY 0.00678 35 3PZ 0.00332 36 4 H 1S 0.53392 37 2S 0.35327 38 3PX 0.00787 39 3PY 0.00207 40 3PZ 0.00294 41 5 C 1S 1.99185 42 2S 0.71440 43 2PX 0.73645 44 2PY 0.74598 45 2PZ 0.57108 46 3S 0.50407 47 3PX 0.18451 48 3PY 0.20869 49 3PZ 0.40043 50 4XX 0.00090 51 4YY -0.00249 52 4ZZ -0.02332 53 4XY 0.01091 54 4XZ 0.00585 55 4YZ 0.00386 56 6 C 1S 1.99177 57 2S 0.70952 58 2PX 0.73779 59 2PY 0.73219 60 2PZ 0.57667 61 3S 0.56737 62 3PX 0.25983 63 3PY 0.24485 64 3PZ 0.42958 65 4XX -0.00233 66 4YY -0.00359 67 4ZZ -0.02391 68 4XY 0.00753 69 4XZ 0.00263 70 4YZ 0.00407 71 7 H 1S 0.53392 72 2S 0.35327 73 3PX 0.00787 74 3PY 0.00207 75 3PZ 0.00294 76 8 H 1S 0.53273 77 2S 0.35482 78 3PX 0.00276 79 3PY 0.00678 80 3PZ 0.00332 81 9 H 1S 0.53755 82 2S 0.36211 83 3PX 0.00303 84 3PY 0.00662 85 3PZ 0.00308 86 10 H 1S 0.53755 87 2S 0.36211 88 3PX 0.00303 89 3PY 0.00662 90 3PZ 0.00308 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.743093 0.659376 -0.033873 -0.022646 0.429988 -0.044723 2 C 0.659376 4.922380 0.379735 0.372760 -0.044723 -0.016055 3 H -0.033873 0.379735 0.596638 -0.044012 -0.011678 0.005285 4 H -0.022646 0.372760 -0.044012 0.598009 0.004921 0.000122 5 C 0.429988 -0.044723 -0.011678 0.004921 4.743092 0.659376 6 C -0.044723 -0.016055 0.005285 0.000122 0.659376 4.922381 7 H 0.004921 0.000122 -0.000125 0.000002 -0.022646 0.372759 8 H -0.011678 0.005285 0.002140 -0.000125 -0.033873 0.379735 9 H 0.373039 -0.050113 0.006195 -0.008776 -0.044326 0.005196 10 H -0.044326 0.005196 0.000098 -0.000182 0.373039 -0.050113 7 8 9 10 1 C 0.004921 -0.011678 0.373039 -0.044326 2 C 0.000122 0.005285 -0.050113 0.005196 3 H -0.000125 0.002140 0.006195 0.000098 4 H 0.000002 -0.000125 -0.008776 -0.000182 5 C -0.022646 -0.033873 -0.044326 0.373039 6 C 0.372759 0.379735 0.005196 -0.050113 7 H 0.598009 -0.044012 -0.000182 -0.008776 8 H -0.044012 0.596638 0.000098 0.006195 9 H -0.000182 0.000098 0.635748 -0.004492 10 H -0.008776 0.006195 -0.004492 0.635748 Mulliken charges: 1 1 C -0.053170 2 C -0.233965 3 H 0.099596 4 H 0.099927 5 C -0.053170 6 C -0.233965 7 H 0.099927 8 H 0.099596 9 H 0.087612 10 H 0.087612 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034442 2 C -0.034442 5 C 0.034442 6 C -0.034442 APT charges: 1 1 C 0.055622 2 C -0.107341 3 H 0.028440 4 H 0.026369 5 C 0.055623 6 C -0.107342 7 H 0.026370 8 H 0.028441 9 H -0.003091 10 H -0.003091 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.052531 2 C -0.052531 5 C 0.052532 6 C -0.052532 Electronic spatial extent (au): = 306.5127 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1170 Z= 0.0000 Tot= 0.1170 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.9652 YY= -22.8334 ZZ= -27.3704 XY= 0.0000 XZ= -0.6442 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4244 YY= 1.5563 ZZ= -2.9807 XY= 0.0000 XZ= -0.6442 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.6207 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.3670 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.1209 YYZ= 0.0000 XYZ= -1.5360 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -264.4072 YYYY= -93.3521 ZZZZ= -32.7908 XXXY= 0.0000 XXXZ= -5.1615 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -0.3869 ZZZY= 0.0000 XXYY= -63.4863 XXZZ= -58.4104 YYZZ= -22.0473 XXYZ= 0.0000 YYXZ= -0.2534 ZZXY= 0.0000 N-N= 1.046607689386D+02 E-N=-5.698144506972D+02 KE= 1.544102451143D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.192271 15.876978 2 O -10.191954 15.883916 3 O -10.182466 15.880636 4 O -10.182464 15.880445 5 O -0.799589 1.529614 6 O -0.724244 1.591536 7 O -0.615498 1.373380 8 O -0.526801 1.282066 9 O -0.485773 0.953992 10 O -0.432728 1.281385 11 O -0.420278 1.131390 12 O -0.365390 1.186687 13 O -0.345340 1.202315 14 O -0.306931 1.028799 15 O -0.231848 1.121984 16 V -0.023765 1.234263 17 V 0.076751 1.368336 18 V 0.109679 0.942136 19 V 0.126396 0.987540 20 V 0.150891 0.964976 21 V 0.178937 1.095581 22 V 0.191555 1.322471 23 V 0.212808 0.999651 24 V 0.313111 1.256210 25 V 0.338112 1.448608 26 V 0.405294 1.363935 27 V 0.471809 1.520506 28 V 0.532787 1.655768 29 V 0.536138 1.974779 30 V 0.574308 2.128301 31 V 0.587862 2.002025 32 V 0.633410 1.593279 33 V 0.650502 2.240398 34 V 0.675787 2.313349 35 V 0.687414 2.269793 36 V 0.688065 2.329582 37 V 0.818354 2.507987 38 V 0.833778 2.615647 39 V 0.849650 2.572368 40 V 0.872896 2.491041 41 V 0.920403 2.541902 42 V 0.935145 2.483829 43 V 0.955719 2.142831 44 V 0.961373 2.449905 45 V 1.083478 2.257753 46 V 1.156403 2.229232 47 V 1.216679 2.275426 48 V 1.247353 2.342280 49 V 1.393356 2.449117 50 V 1.413920 2.504048 51 V 1.465407 2.489065 52 V 1.473245 2.518309 53 V 1.547948 2.599750 54 V 1.752961 3.013928 55 V 1.846847 3.058755 56 V 1.909045 3.105293 57 V 1.920087 3.092653 58 V 1.937100 2.996508 59 V 1.949086 3.122584 60 V 2.031325 3.165774 61 V 2.046165 3.122645 62 V 2.087465 3.096175 63 V 2.143523 3.163639 64 V 2.188455 3.291111 65 V 2.267624 3.262924 66 V 2.379183 3.446434 67 V 2.392539 3.339864 68 V 2.411877 3.520453 69 V 2.447050 3.394365 70 V 2.488206 3.827951 71 V 2.516475 4.089501 72 V 2.525743 3.549441 73 V 2.621580 3.612622 74 V 2.651762 3.834643 75 V 2.683052 3.706831 76 V 2.715244 3.897578 77 V 2.793226 3.912796 78 V 2.880987 4.482989 79 V 2.933709 4.289341 80 V 3.118320 4.716562 81 V 3.240027 4.803063 82 V 3.277424 4.899707 83 V 3.389175 5.271235 84 V 3.475234 5.374317 85 V 3.561207 5.293888 86 V 3.782205 5.464871 87 V 4.137205 10.033376 88 V 4.234440 10.024991 89 V 4.383197 9.734795 90 V 4.628325 9.724294 Total kinetic energy from orbitals= 1.544102451143D+02 Exact polarizability: 61.073 0.000 45.102 -0.696 0.000 18.517 Approx polarizability: 88.110 0.000 71.281 1.056 0.000 26.038 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -3.8019 -2.9367 0.0002 0.0005 0.0006 10.1453 Low frequencies --- 157.5971 275.2598 478.4084 Diagonal vibrational polarizability: 0.8373432 0.6572995 3.6285309 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 157.5969 275.2597 478.4084 Red. masses -- 1.5227 2.5169 1.3425 Frc consts -- 0.0223 0.1124 0.1810 IR Inten -- 0.1494 0.0034 9.9829 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.12 0.01 -0.10 0.02 0.05 0.06 -0.08 2 6 0.01 0.03 0.08 0.23 0.07 0.01 -0.04 0.02 0.04 3 1 0.05 0.15 0.45 0.47 -0.05 -0.07 -0.26 -0.01 -0.27 4 1 -0.02 -0.04 -0.11 0.22 0.37 0.05 0.04 -0.03 0.48 5 6 0.02 -0.03 0.12 -0.01 -0.10 -0.02 0.05 -0.06 -0.08 6 6 -0.01 0.03 -0.08 -0.23 0.07 -0.01 -0.04 -0.02 0.04 7 1 0.02 -0.04 0.11 -0.22 0.37 -0.05 0.04 0.03 0.48 8 1 -0.05 0.15 -0.45 -0.47 -0.05 0.07 -0.26 0.01 -0.27 9 1 -0.08 -0.10 -0.47 -0.11 -0.03 0.07 0.09 0.15 0.28 10 1 0.08 -0.10 0.47 0.11 -0.03 -0.07 0.09 -0.15 0.28 4 5 6 A A A Frequencies -- 613.4335 757.7717 890.4647 Red. masses -- 1.7392 1.6584 2.0541 Frc consts -- 0.3856 0.5611 0.9596 IR Inten -- 5.1471 2.7125 0.3734 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.14 0.04 0.03 0.03 0.16 0.16 0.05 -0.03 2 6 -0.05 0.04 -0.02 0.02 -0.02 0.00 0.14 -0.02 0.00 3 1 -0.33 0.23 0.20 0.14 0.04 0.28 -0.29 0.11 -0.08 4 1 -0.07 -0.37 -0.27 -0.07 -0.10 -0.58 0.19 -0.53 0.10 5 6 0.09 -0.14 0.04 -0.03 0.03 -0.16 -0.16 0.05 0.03 6 6 -0.05 -0.04 -0.02 -0.02 -0.02 0.00 -0.14 -0.02 0.00 7 1 -0.07 0.37 -0.27 0.07 -0.10 0.58 -0.19 -0.53 -0.10 8 1 -0.33 -0.23 0.20 -0.14 0.04 -0.28 0.29 0.11 0.08 9 1 -0.05 0.12 -0.19 0.06 -0.07 -0.11 0.11 0.07 -0.09 10 1 -0.05 -0.12 -0.19 -0.06 -0.07 0.11 -0.11 0.07 0.09 7 8 9 A A A Frequencies -- 937.0772 937.8328 1024.3396 Red. masses -- 1.3955 1.3578 1.1149 Frc consts -- 0.7220 0.7036 0.6893 IR Inten -- 3.6915 66.7400 1.1174 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.05 -0.01 -0.01 -0.04 -0.03 -0.03 -0.05 2 6 -0.01 -0.04 -0.12 0.02 0.03 0.11 0.02 0.01 0.00 3 1 0.06 0.16 0.49 -0.06 -0.15 -0.46 -0.06 0.14 0.28 4 1 0.08 0.10 0.45 -0.08 -0.12 -0.47 0.00 -0.15 -0.18 5 6 -0.01 0.02 -0.05 -0.01 0.01 -0.04 0.03 -0.03 0.05 6 6 0.01 -0.04 0.12 0.02 -0.03 0.11 -0.02 0.01 0.00 7 1 -0.08 0.10 -0.45 -0.08 0.12 -0.47 0.00 -0.15 0.18 8 1 -0.06 0.16 -0.49 -0.06 0.15 -0.46 0.06 0.14 -0.28 9 1 0.01 0.00 -0.02 0.01 0.00 0.03 -0.06 0.17 0.55 10 1 -0.01 0.00 0.02 0.01 0.00 0.03 0.06 0.17 -0.55 10 11 12 A A A Frequencies -- 1036.2387 1071.6296 1109.6196 Red. masses -- 1.0869 1.4701 1.5941 Frc consts -- 0.6876 0.9947 1.1564 IR Inten -- 24.2317 0.0111 5.9233 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.06 0.08 0.06 -0.08 0.08 0.08 0.00 2 6 0.01 0.00 -0.01 -0.02 -0.06 0.02 -0.12 -0.02 0.02 3 1 -0.07 -0.09 -0.33 0.32 -0.16 0.09 0.30 -0.17 0.00 4 1 0.04 0.04 0.24 -0.04 0.21 -0.06 -0.17 0.46 -0.12 5 6 0.01 -0.01 0.06 -0.08 0.06 0.08 0.08 -0.08 0.00 6 6 0.01 0.00 -0.01 0.02 -0.06 -0.02 -0.12 0.02 0.02 7 1 0.04 -0.04 0.24 0.04 0.21 0.06 -0.17 -0.46 -0.12 8 1 -0.07 0.09 -0.33 -0.32 -0.16 -0.09 0.30 0.17 0.00 9 1 -0.11 -0.12 -0.53 0.51 -0.06 0.16 0.29 -0.05 -0.09 10 1 -0.11 0.12 -0.53 -0.51 -0.06 -0.16 0.29 0.05 -0.09 13 14 15 A A A Frequencies -- 1316.2191 1350.6962 1446.7584 Red. masses -- 1.2710 1.2924 1.1579 Frc consts -- 1.2973 1.3892 1.4280 IR Inten -- 0.3642 0.1199 1.3798 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.06 0.03 -0.03 -0.07 0.02 -0.05 0.06 0.00 2 6 0.00 0.09 -0.02 0.01 0.08 -0.02 -0.01 0.03 -0.01 3 1 -0.27 0.19 -0.02 -0.29 0.20 -0.02 0.40 -0.15 -0.02 4 1 -0.01 0.05 -0.02 0.00 0.04 -0.01 0.06 -0.46 0.12 5 6 -0.02 0.06 0.03 0.03 -0.07 -0.02 -0.05 -0.06 0.00 6 6 0.00 -0.09 -0.02 -0.01 0.08 0.02 -0.01 -0.03 -0.01 7 1 -0.01 -0.05 -0.02 0.00 0.04 0.01 0.06 0.46 0.12 8 1 -0.27 -0.19 -0.02 0.29 0.20 0.02 0.40 0.15 -0.02 9 1 0.52 -0.32 0.00 0.50 -0.33 0.02 0.26 -0.09 -0.02 10 1 0.52 0.32 0.00 -0.50 -0.33 -0.02 0.26 0.09 -0.02 16 17 18 A A A Frequencies -- 1475.5214 1692.0703 1715.1266 Red. masses -- 1.2677 4.8991 3.7826 Frc consts -- 1.6262 8.2642 6.5559 IR Inten -- 6.9242 1.6970 2.1395 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.03 0.00 0.27 -0.18 0.02 0.16 -0.21 0.02 2 6 0.00 0.04 -0.01 -0.18 0.20 -0.03 -0.15 0.19 -0.03 3 1 0.39 -0.13 -0.03 0.42 0.01 -0.01 0.34 0.02 -0.07 4 1 0.07 -0.51 0.14 -0.15 -0.28 0.07 -0.12 -0.28 0.12 5 6 0.10 0.03 0.00 -0.27 -0.18 -0.02 0.16 0.21 0.02 6 6 0.00 0.04 0.01 0.18 0.20 0.03 -0.15 -0.19 -0.03 7 1 -0.07 -0.51 -0.14 0.15 -0.28 -0.07 -0.12 0.28 0.12 8 1 -0.39 -0.13 0.03 -0.42 0.01 0.01 0.34 -0.02 -0.07 9 1 0.16 -0.10 -0.01 -0.19 0.02 0.07 -0.38 0.02 0.06 10 1 -0.16 -0.10 0.01 0.19 0.02 -0.07 -0.38 -0.02 0.06 19 20 21 A A A Frequencies -- 3138.5336 3150.2157 3158.4229 Red. masses -- 1.0836 1.0750 1.0637 Frc consts -- 6.2891 6.2853 6.2521 IR Inten -- 12.0200 32.6185 5.9498 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.05 -0.02 0.02 0.04 -0.01 0.00 0.01 0.00 2 6 -0.01 0.00 0.00 -0.02 0.02 0.00 0.02 -0.04 0.01 3 1 -0.02 -0.04 0.02 -0.09 -0.21 0.08 0.19 0.47 -0.17 4 1 0.13 0.01 -0.02 0.29 0.03 -0.05 -0.44 -0.04 0.08 5 6 0.02 -0.05 -0.02 -0.02 0.04 0.01 0.00 -0.01 0.00 6 6 -0.01 0.00 0.00 0.02 0.02 0.00 0.02 0.04 0.01 7 1 0.13 -0.01 -0.02 -0.29 0.03 0.05 -0.44 0.04 0.08 8 1 -0.02 0.04 0.02 0.09 -0.21 -0.08 0.19 -0.47 -0.17 9 1 -0.28 -0.61 0.19 -0.24 -0.52 0.16 -0.04 -0.10 0.03 10 1 -0.28 0.61 0.19 0.24 -0.52 -0.16 -0.04 0.10 0.03 22 23 24 A A A Frequencies -- 3163.1346 3244.5750 3246.6895 Red. masses -- 1.0744 1.1162 1.1165 Frc consts -- 6.3338 6.9231 6.9342 IR Inten -- 0.0938 20.8567 7.9633 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 2 6 0.02 -0.04 0.01 -0.06 -0.04 0.02 -0.06 -0.04 0.02 3 1 0.17 0.42 -0.15 0.15 0.40 -0.15 0.15 0.41 -0.15 4 1 -0.36 -0.03 0.07 0.52 0.03 -0.09 0.52 0.03 -0.09 5 6 -0.01 0.03 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 6 6 -0.02 -0.04 -0.01 -0.06 0.04 0.02 0.06 -0.04 -0.02 7 1 0.36 -0.03 -0.07 0.52 -0.03 -0.09 -0.52 0.03 0.09 8 1 -0.17 0.42 0.15 0.15 -0.40 -0.15 -0.15 0.41 0.15 9 1 -0.15 -0.32 0.10 0.03 0.06 -0.02 0.03 0.06 -0.02 10 1 0.15 -0.32 -0.10 0.03 -0.06 -0.02 -0.03 0.06 0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 54.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 83.86984 321.80904 397.98205 X 0.99998 0.00000 -0.00584 Y 0.00000 1.00000 0.00000 Z 0.00584 0.00000 0.99998 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.03272 0.26915 0.21763 Rotational constants (GHZ): 21.51836 5.60811 4.53473 Zero-point vibrational energy 223627.7 (Joules/Mol) 53.44831 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 226.75 396.04 688.32 882.59 1090.26 (Kelvin) 1281.18 1348.24 1349.33 1473.79 1490.91 1541.83 1596.49 1893.74 1943.35 2081.56 2122.94 2434.51 2467.68 4515.64 4532.45 4544.26 4551.04 4668.21 4671.26 Zero-point correction= 0.085175 (Hartree/Particle) Thermal correction to Energy= 0.089877 Thermal correction to Enthalpy= 0.090821 Thermal correction to Gibbs Free Energy= 0.058481 Sum of electronic and zero-point Energies= -155.910872 Sum of electronic and thermal Energies= -155.906170 Sum of electronic and thermal Enthalpies= -155.905226 Sum of electronic and thermal Free Energies= -155.937566 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 56.399 15.791 68.067 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 23.889 Vibrational 54.621 9.830 6.294 Vibration 1 0.621 1.894 2.578 Vibration 2 0.677 1.719 1.563 Vibration 3 0.835 1.298 0.714 Vibration 4 0.973 1.003 0.427 Q Log10(Q) Ln(Q) Total Bot 0.126113D-26 -26.899240 -61.937789 Total V=0 0.189931D+13 12.278595 28.272510 Vib (Bot) 0.217655D-38 -38.662232 -89.023080 Vib (Bot) 1 0.128374D+01 0.108478 0.249780 Vib (Bot) 2 0.700209D+00 -0.154772 -0.356376 Vib (Bot) 3 0.350066D+00 -0.455849 -1.049632 Vib (Bot) 4 0.240048D+00 -0.619703 -1.426918 Vib (V=0) 0.327795D+01 0.515603 1.187219 Vib (V=0) 1 0.187768D+01 0.273621 0.630036 Vib (V=0) 2 0.136040D+01 0.133667 0.307781 Vib (V=0) 3 0.111037D+01 0.045466 0.104690 Vib (V=0) 4 0.105464D+01 0.023103 0.053197 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.371005D+05 4.569380 10.521387 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000132079 -0.000060586 -0.000064489 2 6 0.000080431 0.000145282 -0.000014736 3 1 0.000014535 -0.000049544 0.000004603 4 1 -0.000050846 -0.000023766 0.000026333 5 6 0.000131877 -0.000060478 0.000064187 6 6 -0.000080289 0.000145184 0.000014396 7 1 0.000050833 -0.000023740 -0.000026202 8 1 -0.000014537 -0.000049570 -0.000004353 9 1 0.000021210 -0.000011383 0.000016225 10 1 -0.000021135 -0.000011398 -0.000015963 ------------------------------------------------------------------- Cartesian Forces: Max 0.000145282 RMS 0.000063429 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000085261 RMS 0.000033311 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00347 0.02399 0.02403 0.03012 0.03067 Eigenvalues --- 0.03948 0.04010 0.10480 0.10728 0.11185 Eigenvalues --- 0.11186 0.13208 0.13482 0.17268 0.17321 Eigenvalues --- 0.34316 0.35136 0.35273 0.36123 0.36336 Eigenvalues --- 0.36403 0.36487 0.61479 0.62769 Angle between quadratic step and forces= 52.36 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00032068 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52979 -0.00009 0.00000 -0.00018 -0.00018 2.52961 R2 2.77737 0.00006 0.00000 0.00026 0.00026 2.77763 R3 2.05974 -0.00001 0.00000 -0.00004 -0.00004 2.05970 R4 2.05293 0.00005 0.00000 0.00015 0.00015 2.05307 R5 2.05079 0.00005 0.00000 0.00015 0.00015 2.05093 R6 2.52979 -0.00009 0.00000 -0.00018 -0.00018 2.52961 R7 2.05974 -0.00001 0.00000 -0.00004 -0.00004 2.05970 R8 2.05079 0.00005 0.00000 0.00015 0.00015 2.05094 R9 2.05293 0.00005 0.00000 0.00015 0.00015 2.05308 A1 2.19551 0.00000 0.00000 0.00003 0.00003 2.19554 A2 2.06850 0.00001 0.00000 0.00016 0.00016 2.06867 A3 2.01893 -0.00002 0.00000 -0.00018 -0.00018 2.01876 A4 2.12465 -0.00001 0.00000 -0.00002 -0.00002 2.12463 A5 2.11904 0.00003 0.00000 0.00025 0.00025 2.11929 A6 2.03942 -0.00002 0.00000 -0.00022 -0.00022 2.03920 A7 2.19551 0.00000 0.00000 0.00003 0.00003 2.19554 A8 2.01893 -0.00002 0.00000 -0.00018 -0.00018 2.01876 A9 2.06850 0.00001 0.00000 0.00016 0.00016 2.06867 A10 2.11904 0.00003 0.00000 0.00025 0.00025 2.11929 A11 2.12465 -0.00001 0.00000 -0.00002 -0.00002 2.12463 A12 2.03942 -0.00002 0.00000 -0.00022 -0.00022 2.03920 D1 -0.03508 0.00001 0.00000 0.00011 0.00011 -0.03497 D2 3.12059 -0.00003 0.00000 -0.00078 -0.00078 3.11981 D3 3.08180 0.00003 0.00000 0.00081 0.00081 3.08261 D4 -0.04571 -0.00001 0.00000 -0.00008 -0.00008 -0.04579 D5 -0.53055 0.00002 0.00000 0.00073 0.00073 -0.52982 D6 2.63513 0.00000 0.00000 0.00004 0.00004 2.63518 D7 2.63514 0.00000 0.00000 0.00004 0.00004 2.63518 D8 -0.48236 -0.00002 0.00000 -0.00064 -0.00064 -0.48301 D9 3.12059 -0.00003 0.00000 -0.00078 -0.00078 3.11981 D10 -0.03508 0.00001 0.00000 0.00011 0.00011 -0.03497 D11 -0.04571 -0.00001 0.00000 -0.00008 -0.00008 -0.04579 D12 3.08181 0.00003 0.00000 0.00081 0.00081 3.08261 Item Value Threshold Converged? Maximum Force 0.000085 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.000753 0.001800 YES RMS Displacement 0.000321 0.001200 YES Predicted change in Energy=-1.177598D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3387 -DE/DX = -0.0001 ! ! R2 R(1,5) 1.4697 -DE/DX = 0.0001 ! ! R3 R(1,9) 1.09 -DE/DX = 0.0 ! ! R4 R(2,3) 1.0864 -DE/DX = 0.0 ! ! R5 R(2,4) 1.0852 -DE/DX = 0.0001 ! ! R6 R(5,6) 1.3387 -DE/DX = -0.0001 ! ! R7 R(5,10) 1.09 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0852 -DE/DX = 0.0001 ! ! R9 R(6,8) 1.0864 -DE/DX = 0.0 ! ! A1 A(2,1,5) 125.7933 -DE/DX = 0.0 ! ! A2 A(2,1,9) 118.5164 -DE/DX = 0.0 ! ! A3 A(5,1,9) 115.6764 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.7334 -DE/DX = 0.0 ! ! A5 A(1,2,4) 121.412 -DE/DX = 0.0 ! ! A6 A(3,2,4) 116.85 -DE/DX = 0.0 ! ! A7 A(1,5,6) 125.7933 -DE/DX = 0.0 ! ! A8 A(1,5,10) 115.6764 -DE/DX = 0.0 ! ! A9 A(6,5,10) 118.5164 -DE/DX = 0.0 ! ! A10 A(5,6,7) 121.412 -DE/DX = 0.0 ! ! A11 A(5,6,8) 121.7334 -DE/DX = 0.0 ! ! A12 A(7,6,8) 116.85 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -2.0099 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) 178.7968 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) 176.5741 -DE/DX = 0.0 ! ! D4 D(9,1,2,4) -2.6192 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) -30.3981 -DE/DX = 0.0 ! ! D6 D(2,1,5,10) 150.982 -DE/DX = 0.0 ! ! D7 D(9,1,5,6) 150.9824 -DE/DX = 0.0 ! ! D8 D(9,1,5,10) -27.6374 -DE/DX = 0.0 ! ! D9 D(1,5,6,7) 178.7965 -DE/DX = 0.0 ! ! D10 D(1,5,6,8) -2.0098 -DE/DX = 0.0 ! ! D11 D(10,5,6,7) -2.6192 -DE/DX = 0.0 ! ! D12 D(10,5,6,8) 176.5746 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-261|Freq|RB3LYP|6-31G(d,p)|C4H6|SSH214|18-M ar-2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 G(d,p) Freq||Title Card Required||0,1|C,0.0856122963,0.4242160666,-0.0 433698412|C,-0.7308544126,-0.623698512,-0.2088776085|H,-0.3642163172,- 1.583626416,-0.5614410088|H,-1.7948095105,-0.5489375353,-0.0085470084| C,1.5391114626,0.4242582158,-0.261142991|C,2.3556456528,-0.6235966877, -0.0955913184|H,3.419595137,-0.5487769509,-0.2959303894|H,1.9890694734 ,-1.5835336946,0.2570113574|H,-0.3467087241,1.3781139693,0.2586260466| H,1.9713695422,1.3781700449,-0.5631852384||Version=EM64W-G09RevD.01|St ate=1-A|HF=-155.996047|RMSD=2.795e-009|RMSF=6.343e-005|ZeroPoint=0.085 1753|Thermal=0.0898773|Dipole=-0.0000031,0.0460438,-0.000004|DipoleDer iv=0.1617344,-0.029719,-0.0262144,-0.182083,0.0866598,0.0775862,-0.059 7291,0.1208735,-0.0815293,-0.0772229,-0.0348416,-0.0780677,-0.0477138, -0.0070638,0.1025435,-0.0778139,0.0712607,-0.2377355,0.024745,0.066047 8,0.0397528,0.0232235,-0.0458894,-0.0631266,0.0347821,-0.0572272,0.106 4657,-0.0943135,-0.0048273,0.0356968,0.0044764,0.0568916,-0.0269443,0. 057486,-0.0253597,0.1165303,0.1617238,0.029722,-0.0262106,0.1820841,0. 086664,-0.0775958,-0.0597258,-0.1208867,-0.0815191,-0.0772306,0.034834 2,-0.0780641,0.0477058,-0.0070662,-0.102558,-0.077816,-0.0712734,-0.23 7729,-0.0943128,0.0048191,0.0356954,-0.0044831,0.0568937,0.0269491,0.0 574865,0.0253653,0.1165279,0.0247513,-0.0660415,0.039752,-0.023217,-0. 04589,0.0631357,0.0347806,0.0572349,0.1064608,-0.0149411,0.0540427,0.0 288306,0.0607347,-0.0905987,-0.0559676,0.045275,-0.0496831,0.0962667,- 0.0149336,-0.0540363,0.0288292,-0.0607274,-0.090601,0.0559778,0.045274 6,0.0496955,0.0962616|Polar=61.0503183,0.0004777,45.1020811,-1.2088212 ,-0.0006115,18.539781|PG=C01 [X(C4H6)]|NImag=0||0.64458178,0.11793966, 0.75079143,-0.04217610,0.13134786,0.17336691,-0.26302345,-0.21128879,- 0.02602143,0.71214222,-0.19863072,-0.37771601,-0.06046876,0.11958702,0 .72176588,-0.02503407,-0.06034650,-0.06226259,-0.06628961,0.16256646,0 .16375888,0.01196547,-0.01732171,-0.00644792,-0.09250719,0.08656964,0. 03686120,0.08814713,0.00966164,-0.01953517,-0.00868396,0.08370908,-0.2 7171790,-0.08674549,-0.09074424,0.29025966,0.00571655,-0.00371100,0.00 344780,0.03494051,-0.08862083,-0.06835414,-0.03817120,0.09659878,0.058 68820,-0.01505353,0.00465831,0.00441520,-0.33068403,0.02132409,0.05587 292,-0.00557142,-0.00162927,0.00075415,0.34981491,-0.02680709,0.004673 09,0.00407671,0.02544706,-0.05788886,-0.01131099,0.02463592,0.00126689 ,-0.00449062,-0.02059207,0.05303722,-0.00632754,0.00046845,0.00487915, 0.05746855,-0.01058899,-0.04467088,0.00827302,0.00023804,0.00100852,-0 .06074819,0.01244787,0.03610052,-0.23550962,0.01305351,0.03015478,-0.0 3357395,-0.01898946,0.00327029,0.00012177,0.00320486,-0.00321324,0.001 19353,-0.00170742,0.00270173,0.64459677,-0.01306053,-0.10535051,0.0036 9280,-0.02334689,0.00978632,0.00338130,0.00038660,-0.00000780,0.003331 74,-0.00384890,-0.00192462,-0.00525317,-0.11794920,0.75076465,0.030155 76,-0.00368917,-0.07038749,-0.00278831,0.00284088,0.00687284,-0.001185 24,0.00226263,-0.00662410,0.00126667,-0.00366426,0.01062610,-0.0421632 8,-0.13137643,0.17337895,-0.03357668,0.02334397,-0.00278914,0.00218046 ,0.00706454,-0.00024785,-0.00030386,-0.00020466,-0.00072178,0.00040828 ,-0.00038969,0.00109883,-0.26304995,0.21129534,-0.02603412,0.71215692, 0.01898679,0.00978877,-0.00284121,-0.00706410,-0.00487210,0.00071512,- 0.00039824,0.00067001,-0.00168971,-0.00002228,-0.00062847,0.00107829,0 .19863741,-0.37768472,0.06048053,-0.11959107,0.72173729,0.00326966,-0. 00338129,0.00687311,-0.00024751,-0.00071491,-0.00004677,-0.00028034,0. 00026957,0.00026413,0.00004117,0.00038774,-0.00043532,-0.02504603,0.06 035811,-0.06226775,-0.06627573,-0.16259408,0.16377296,0.00119318,0.003 84918,0.00126632,0.00040826,0.00002234,0.00004119,0.00017831,-0.000023 08,0.00005223,-0.00008463,0.00000545,-0.00007631,-0.01505496,-0.004659 35,0.00441574,-0.33068028,-0.02133893,0.05587441,0.34981150,0.00170773 ,-0.00192387,0.00366487,0.00038980,-0.00062850,-0.00038773,0.00020342, 0.00026134,0.00041469,-0.00000549,0.00045659,-0.00029330,0.02680552,0. 00467431,-0.00407652,-0.02546178,-0.05789091,0.01131513,0.02060820,0.0 5303877,0.00270129,0.00525389,0.01062570,0.00109888,-0.00107821,-0.000 43527,0.00021783,-0.00003380,0.00006634,-0.00007633,0.00029326,-0.0005 3810,-0.00632861,-0.00046882,0.00487935,0.05747042,0.01059326,-0.04467 234,-0.06074970,-0.01245250,0.03610214,0.00012200,-0.00038665,-0.00118 510,-0.00030390,0.00039816,-0.00028034,-0.00087534,-0.00005159,-0.0005 0769,0.00017832,-0.00020342,0.00021784,0.01196498,0.01732346,-0.006449 24,-0.09249615,-0.08655662,0.03685935,-0.00556992,-0.02463597,0.008274 05,0.08813535,-0.00320496,-0.00000826,-0.00226297,0.00020457,0.0006700 9,-0.00026961,0.00005149,0.00032296,0.00048228,0.00002307,0.00026131,0 .00003381,-0.00965938,-0.01953413,0.00868454,-0.08369614,-0.27172189,0 .08675633,0.00162887,0.00126562,-0.00023754,0.09072966,0.29026354,-0.0 0321287,-0.00333224,-0.00662385,-0.00072190,0.00168964,0.00026407,-0.0 0050765,-0.00048232,0.00014035,0.00005225,-0.00041469,0.00006635,0.005 71663,0.00371236,0.00344726,0.03493834,0.08863136,-0.06836131,0.000753 84,0.00449076,0.00100830,-0.03816884,-0.09661088,0.05869619,-0.0992140 0,0.09535581,0.03499063,0.01007076,-0.01970851,-0.00622562,-0.00147103 ,-0.00373020,0.00074452,0.00088862,0.00033245,-0.00116343,-0.01148695, 0.02920280,0.00779134,-0.00470900,-0.00236318,0.00203207,-0.00109009,0 .00072107,-0.00144451,0.00031615,0.00019259,0.00040596,0.10587667,0.09 219404,-0.26229725,-0.06797706,0.01185822,-0.02060004,-0.00858765,-0.0 0358125,-0.00155807,-0.00251841,0.00009407,0.00077178,0.00184296,-0.00 121437,0.00157949,0.00054884,-0.00050434,0.00120086,-0.00098496,0.0000 0146,-0.00002490,-0.00002614,-0.00019835,0.00003808,-0.00020302,-0.099 32615,0.28009710,0.03631731,-0.06592105,-0.06214564,0.00078433,-0.0061 4163,0.00393591,0.00116745,-0.00346550,0.01113149,-0.00145045,0.002381 91,-0.00703069,-0.00140972,-0.00331108,0.00222701,0.00177654,-0.000516 25,0.00093804,-0.00012737,-0.00029307,-0.00000563,0.00007288,-0.000042 03,0.00023141,-0.03666339,0.07760711,0.05081364,-0.01148515,-0.0292032 9,0.00779277,-0.00470918,0.00236288,0.00203189,0.00031615,-0.00019256, 0.00040595,-0.00109004,-0.00072119,-0.00144449,-0.09920160,-0.09534332 ,0.03499069,0.01007025,0.01971021,-0.00622705,0.00088864,-0.00033250,- 0.00116332,-0.00147150,0.00373024,0.00074424,0.00081888,0.00067666,-0. 00046759,0.10586355,0.00121343,0.00157779,-0.00054829,0.00050404,0.001 20112,0.00098508,0.00019837,0.00003809,0.00020306,-0.00000153,-0.00002 494,0.00002605,-0.09218148,-0.26230301,0.06798896,-0.01185618,-0.02059 885,0.00858836,-0.00009414,0.00077156,-0.00184340,0.00358131,-0.001557 33,0.00251905,-0.00067668,0.00079294,-0.00029841,0.09931286,0.28010263 ,-0.00140999,0.00331105,0.00222690,0.00177648,0.00051635,0.00093796,0. 00007287,0.00004204,0.00023140,-0.00012739,0.00029306,-0.00000565,0.03 631746,0.06593320,-0.06215217,0.00078449,0.00614269,0.00393525,-0.0014 5033,-0.00238233,-0.00703049,0.00116709,0.00346607,0.01113123,-0.00046 757,0.00029833,-0.00009552,-0.03666311,-0.07762046,0.05082110||0.00013 208,0.00006059,0.00006449,-0.00008043,-0.00014528,0.00001474,-0.000014 53,0.00004954,-0.00000460,0.00005085,0.00002377,-0.00002633,-0.0001318 8,0.00006048,-0.00006419,0.00008029,-0.00014518,-0.00001440,-0.0000508 3,0.00002374,0.00002620,0.00001454,0.00004957,0.00000435,-0.00002121,0 .00001138,-0.00001622,0.00002113,0.00001140,0.00001596|||@ WE THE UNWILLING LED BY THE UNQUALIFIED HAVE BEEN DOING THE UNBELIEVABLE SO LONG WITH SO LITTLE THAT WE NOW ATTEMPT THE IMPOSSIBLE WITH NOTHING. -- ANONYMOUS Job cpu time: 0 days 0 hours 0 minutes 54.0 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Mar 18 14:37:54 2017.