Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9604. 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 27-Nov-2017 ****************************************** %chk=H:\Yr3\Comp Labs\Transition Structures\Exercise 2\13_diox_BL.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine gfprint pop=full ---------------------------------------------------------------------- 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 -1.00551 -0.67269 -0.00007 C -1.00549 0.67282 0.00009 C 1.18322 -0.00005 0.00012 H -1.73869 -1.44975 0.00027 H -1.73827 1.45021 0.00012 H 1.76134 -0.00018 -0.9328 H 1.76071 -0.00017 0.93342 O 0.3075 -1.16661 -0.00009 O 0.30771 1.16653 -0.00014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3455 estimate D2E/DX2 ! ! R2 R(1,4) 1.0684 estimate D2E/DX2 ! ! R3 R(1,8) 1.4028 estimate D2E/DX2 ! ! R4 R(2,5) 1.0683 estimate D2E/DX2 ! ! R5 R(2,9) 1.4029 estimate D2E/DX2 ! ! R6 R(3,6) 1.0975 estimate D2E/DX2 ! ! R7 R(3,7) 1.0975 estimate D2E/DX2 ! ! R8 R(3,8) 1.4587 estimate D2E/DX2 ! ! R9 R(3,9) 1.4586 estimate D2E/DX2 ! ! A1 A(2,1,4) 136.6658 estimate D2E/DX2 ! ! A2 A(2,1,8) 110.6136 estimate D2E/DX2 ! ! A3 A(4,1,8) 112.7206 estimate D2E/DX2 ! ! A4 A(1,2,5) 136.6908 estimate D2E/DX2 ! ! A5 A(1,2,9) 110.6055 estimate D2E/DX2 ! ! A6 A(5,2,9) 112.7037 estimate D2E/DX2 ! ! A7 A(6,3,7) 116.4659 estimate D2E/DX2 ! ! A8 A(6,3,8) 108.4224 estimate D2E/DX2 ! ! A9 A(6,3,9) 108.4296 estimate D2E/DX2 ! ! A10 A(7,3,8) 108.4164 estimate D2E/DX2 ! ! A11 A(7,3,9) 108.426 estimate D2E/DX2 ! ! A12 A(8,3,9) 106.2168 estimate D2E/DX2 ! ! A13 A(1,8,3) 106.2802 estimate D2E/DX2 ! ! A14 A(2,9,3) 106.2839 estimate D2E/DX2 ! ! D1 D(4,1,2,5) -0.0389 estimate D2E/DX2 ! ! D2 D(4,1,2,9) 179.9782 estimate D2E/DX2 ! ! D3 D(8,1,2,5) 179.9971 estimate D2E/DX2 ! ! D4 D(8,1,2,9) 0.0142 estimate D2E/DX2 ! ! D5 D(2,1,8,3) 0.0014 estimate D2E/DX2 ! ! D6 D(4,1,8,3) -179.9718 estimate D2E/DX2 ! ! D7 D(1,2,9,3) -0.0237 estimate D2E/DX2 ! ! D8 D(5,2,9,3) 179.9891 estimate D2E/DX2 ! ! D9 D(6,3,8,1) -116.3685 estimate D2E/DX2 ! ! D10 D(7,3,8,1) 116.3303 estimate D2E/DX2 ! ! D11 D(9,3,8,1) -0.0156 estimate D2E/DX2 ! ! D12 D(6,3,9,2) 116.3717 estimate D2E/DX2 ! ! D13 D(7,3,9,2) -116.3159 estimate D2E/DX2 ! ! D14 D(8,3,9,2) 0.0236 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 47 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.005515 -0.672688 -0.000073 2 6 0 -1.005485 0.672819 0.000088 3 6 0 1.183216 -0.000045 0.000116 4 1 0 -1.738692 -1.449751 0.000270 5 1 0 -1.738267 1.450212 0.000119 6 1 0 1.761342 -0.000180 -0.932801 7 1 0 1.760710 -0.000170 0.933418 8 8 0 0.307495 -1.166605 -0.000088 9 8 0 0.307707 1.166526 -0.000135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345507 0.000000 3 C 2.289758 2.289794 0.000000 4 H 1.068352 2.245639 3.261778 0.000000 5 H 2.245803 1.068321 3.261642 2.899963 0.000000 6 H 2.996289 2.996421 1.097526 3.901553 3.901441 7 H 2.995945 2.995973 1.097521 3.901008 3.900961 8 O 1.402836 2.259955 1.458681 2.065685 3.321577 9 O 2.259925 1.402933 1.458562 3.321544 2.065548 6 7 8 9 6 H 0.000000 7 H 1.866219 0.000000 8 O 2.084268 2.084188 0.000000 9 O 2.084256 2.084207 2.333131 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 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 -1.005514 -0.672690 -0.000073 2 6 0 -1.005487 0.672817 0.000088 3 6 0 1.183216 -0.000042 0.000116 4 1 0 -1.738689 -1.449755 0.000270 5 1 0 -1.738270 1.450208 0.000119 6 1 0 1.761342 -0.000176 -0.932801 7 1 0 1.760710 -0.000166 0.933418 8 8 0 0.307497 -1.166604 -0.000088 9 8 0 0.307704 1.166527 -0.000135 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6850674 8.3686837 4.3919765 Standard basis: 6-31G(d,p) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.900145503675 -1.271199906237 -0.000138347845 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 -1.900145503675 -1.271199906237 -0.000138347845 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 -1.900145503675 -1.271199906237 -0.000138347845 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.900145503675 -1.271199906237 -0.000138347845 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.900094247376 1.271439833759 0.000165898063 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 -1.900094247376 1.271439833759 0.000165898063 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 -1.900094247376 1.271439833759 0.000165898063 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.900094247376 1.271439833759 0.000165898063 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 2.235953947576 -0.000080009156 0.000218810394 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 C3 Shell 10 SP 3 bf 32 - 35 2.235953947576 -0.000080009156 0.000218810394 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 C3 Shell 11 SP 1 bf 36 - 39 2.235953947576 -0.000080009156 0.000218810394 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 2.235953947576 -0.000080009156 0.000218810394 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 -3.285646101478 -2.739639126069 0.000509828219 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 -3.285646101478 -2.739639126069 0.000509828219 0.1612777588D+00 0.1000000000D+01 Atom H4 Shell 15 P 1 bf 48 - 50 -3.285646101478 -2.739639126069 0.000509828219 0.1100000000D+01 0.1000000000D+01 Atom H5 Shell 16 S 3 bf 51 - 51 -3.284854682938 2.740496741137 0.000224479573 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 17 S 1 bf 52 - 52 -3.284854682938 2.740496741137 0.000224479573 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 18 P 1 bf 53 - 55 -3.284854682938 2.740496741137 0.000224479573 0.1100000000D+01 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 56 - 56 3.328453758420 -0.000332786711 -1.762738824319 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 57 - 57 3.328453758420 -0.000332786711 -1.762738824319 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 21 P 1 bf 58 - 60 3.328453758420 -0.000332786711 -1.762738824319 0.1100000000D+01 0.1000000000D+01 Atom H7 Shell 22 S 3 bf 61 - 61 3.327259451464 -0.000313892003 1.763903989669 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 23 S 1 bf 62 - 62 3.327259451464 -0.000313892003 1.763903989669 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 24 P 1 bf 63 - 65 3.327259451464 -0.000313892003 1.763903989669 0.1100000000D+01 0.1000000000D+01 Atom O8 Shell 25 S 6 bf 66 - 66 0.581085801350 -2.204562464406 -0.000166693737 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O8 Shell 26 SP 3 bf 67 - 70 0.581085801350 -2.204562464406 -0.000166693737 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O8 Shell 27 SP 1 bf 71 - 74 0.581085801350 -2.204562464406 -0.000166693737 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 28 D 1 bf 75 - 80 0.581085801350 -2.204562464406 -0.000166693737 0.8000000000D+00 0.1000000000D+01 Atom O9 Shell 29 S 6 bf 81 - 81 0.581476998072 2.204416158586 -0.000255510865 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O9 Shell 30 SP 3 bf 82 - 85 0.581476998072 2.204416158586 -0.000255510865 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O9 Shell 31 SP 1 bf 86 - 89 0.581476998072 2.204416158586 -0.000255510865 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 32 D 1 bf 90 - 95 0.581476998072 2.204416158586 -0.000255510865 0.8000000000D+00 0.1000000000D+01 There are 95 symmetry adapted cartesian basis functions of A symmetry. There are 95 symmetry adapted basis functions of A symmetry. 95 basis functions, 168 primitive gaussians, 95 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 175.3571564943 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 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= 95 RedAO= T EigKep= 2.23D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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=11363506. 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) = -267.112477573 A.U. after 13 cycles NFock= 13 Conv=0.45D-08 -V/T= 2.0094 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17392 -19.17391 -10.29630 -10.23720 -10.23640 Alpha occ. eigenvalues -- -1.09092 -1.00154 -0.76500 -0.64586 -0.61166 Alpha occ. eigenvalues -- -0.53315 -0.50086 -0.44602 -0.43600 -0.38871 Alpha occ. eigenvalues -- -0.35543 -0.34945 -0.34095 -0.19221 Alpha virt. eigenvalues -- 0.03627 0.10235 0.11401 0.12077 0.14629 Alpha virt. eigenvalues -- 0.15789 0.16656 0.17902 0.32283 0.38267 Alpha virt. eigenvalues -- 0.47916 0.51494 0.52236 0.53543 0.58083 Alpha virt. eigenvalues -- 0.59479 0.62247 0.67587 0.72942 0.80180 Alpha virt. eigenvalues -- 0.80231 0.82348 0.85522 0.88828 0.94931 Alpha virt. eigenvalues -- 0.98917 1.02186 1.04579 1.06752 1.12850 Alpha virt. eigenvalues -- 1.20102 1.32646 1.34756 1.35801 1.41146 Alpha virt. eigenvalues -- 1.52747 1.53958 1.66777 1.70333 1.78408 Alpha virt. eigenvalues -- 1.86508 1.88393 1.89540 1.90756 1.91658 Alpha virt. eigenvalues -- 1.93440 1.99000 2.03592 2.05385 2.07569 Alpha virt. eigenvalues -- 2.24722 2.36389 2.38557 2.41051 2.43612 Alpha virt. eigenvalues -- 2.44794 2.52310 2.54676 2.59023 2.70066 Alpha virt. eigenvalues -- 2.71049 2.73067 2.78708 2.81704 2.92366 Alpha virt. eigenvalues -- 2.98043 3.15305 3.25922 3.26631 3.36983 Alpha virt. eigenvalues -- 3.74545 3.93976 4.01480 4.23851 4.43154 Alpha virt. eigenvalues -- 4.64774 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17392 -19.17391 -10.29630 -10.23720 -10.23640 1 1 C 1S 0.00001 -0.00001 -0.00011 0.70641 -0.69758 2 2S 0.00023 0.00009 -0.00036 0.03430 -0.03454 3 2PX 0.00033 -0.00001 0.00000 0.00070 -0.00068 4 2PY -0.00017 -0.00005 -0.00016 -0.00048 -0.00011 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00203 0.00006 0.00045 -0.00463 0.01166 7 3PX -0.00147 0.00060 0.00104 -0.00019 0.00011 8 3PY 0.00046 0.00030 0.00081 0.00010 0.00327 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00020 -0.00006 0.00014 -0.00652 0.00605 11 4YY 0.00014 -0.00013 -0.00002 -0.00655 0.00588 12 4ZZ 0.00003 -0.00003 -0.00015 -0.00697 0.00669 13 4XY -0.00007 -0.00008 0.00002 0.00005 -0.00019 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 -0.00001 0.00000 -0.00011 0.69724 0.70674 17 2S 0.00003 0.00024 -0.00036 0.03384 0.03498 18 2PX -0.00009 0.00032 0.00000 0.00069 0.00069 19 2PY 0.00001 0.00017 0.00016 0.00048 -0.00010 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.00055 -0.00196 0.00045 -0.00448 -0.01172 22 3PX 0.00094 -0.00128 0.00104 -0.00019 -0.00012 23 3PY -0.00018 -0.00052 -0.00082 -0.00014 0.00326 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00010 0.00018 0.00014 -0.00644 -0.00613 26 4YY -0.00016 0.00011 -0.00002 -0.00647 -0.00597 27 4ZZ -0.00004 0.00002 -0.00015 -0.00688 -0.00678 28 4XY 0.00006 0.00009 -0.00002 -0.00005 -0.00019 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 C 1S 0.00002 0.00002 0.99308 0.00001 0.00000 32 2S 0.00015 0.00019 0.04836 -0.00056 0.00000 33 2PX -0.00014 -0.00018 -0.00089 -0.00014 0.00000 34 2PY -0.00032 0.00025 0.00000 0.00000 -0.00005 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00164 -0.00210 -0.01378 0.00278 0.00002 37 3PX 0.00051 0.00065 0.00079 -0.00184 -0.00001 38 3PY 0.00084 -0.00066 0.00000 0.00000 -0.00045 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00016 0.00021 -0.00866 0.00025 0.00000 41 4YY 0.00027 0.00034 -0.00874 0.00002 0.00000 42 4ZZ 0.00008 0.00010 -0.00860 -0.00010 0.00000 43 4XY 0.00019 -0.00015 0.00000 0.00000 -0.00003 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S 0.00004 0.00012 0.00008 -0.00051 0.00050 47 2S -0.00013 0.00027 0.00064 0.00109 -0.00088 48 3PX -0.00004 0.00002 -0.00001 -0.00014 0.00029 49 3PY -0.00006 0.00004 0.00001 -0.00004 0.00008 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 5 H 1S 0.00010 0.00007 0.00008 -0.00051 -0.00051 52 2S 0.00029 -0.00006 0.00064 0.00107 0.00090 53 3PX 0.00003 -0.00004 -0.00001 -0.00014 -0.00029 54 3PY -0.00006 0.00005 -0.00001 0.00004 0.00008 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 6 H 1S 0.00008 0.00010 -0.00019 -0.00013 0.00000 57 2S 0.00001 0.00002 0.00260 0.00008 0.00000 58 3PX 0.00003 0.00004 0.00000 0.00011 0.00000 59 3PY 0.00002 -0.00001 0.00000 0.00000 0.00002 60 3PZ -0.00003 -0.00004 -0.00010 0.00005 0.00000 61 7 H 1S 0.00008 0.00010 -0.00019 -0.00014 0.00000 62 2S 0.00001 0.00001 0.00260 0.00008 0.00000 63 3PX 0.00003 0.00004 0.00000 0.00012 0.00000 64 3PY 0.00002 -0.00001 0.00000 0.00000 0.00002 65 3PZ 0.00003 0.00004 0.00010 -0.00005 0.00000 66 8 O 1S 0.98535 0.12090 -0.00008 0.00005 0.00005 67 2S 0.02561 0.00320 -0.00008 0.00044 -0.00010 68 2PX -0.00027 -0.00002 -0.00008 0.00003 0.00001 69 2PY 0.00088 0.00009 0.00001 0.00007 0.00003 70 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 3S 0.01258 0.00134 0.00172 -0.00181 -0.00067 72 3PX -0.00029 0.00007 0.00059 0.00024 -0.00082 73 3PY 0.00035 0.00012 -0.00022 -0.00098 0.00005 74 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4XX -0.00810 -0.00100 -0.00028 -0.00020 0.00053 76 4YY -0.00813 -0.00103 -0.00055 0.00016 0.00013 77 4ZZ -0.00802 -0.00095 0.00004 0.00042 -0.00020 78 4XY -0.00001 0.00001 -0.00025 0.00010 -0.00027 79 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 9 O 1S -0.12089 0.98536 -0.00008 0.00005 -0.00005 82 2S -0.00309 0.02562 -0.00008 0.00044 0.00010 83 2PX 0.00005 -0.00027 -0.00008 0.00003 -0.00001 84 2PY 0.00012 -0.00087 -0.00001 -0.00007 0.00003 85 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 3S -0.00174 0.01253 0.00172 -0.00182 0.00065 87 3PX 0.00013 -0.00026 0.00059 0.00023 0.00082 88 3PY -0.00004 -0.00037 0.00022 0.00098 0.00006 89 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4XX 0.00099 -0.00810 -0.00028 -0.00019 -0.00053 91 4YY 0.00096 -0.00813 -0.00055 0.00016 -0.00013 92 4ZZ 0.00102 -0.00802 0.00004 0.00042 0.00020 93 4XY -0.00001 0.00001 0.00025 -0.00009 -0.00027 94 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -1.09092 -1.00154 -0.76500 -0.64586 -0.61166 1 1 C 1S -0.05867 0.04452 -0.13004 -0.07138 0.10030 2 2S 0.10951 -0.08652 0.26263 0.14629 -0.20943 3 2PX 0.07412 -0.07386 0.00020 -0.11048 0.00638 4 2PY 0.00910 0.04775 0.07674 0.16448 0.15017 5 2PZ 0.00000 0.00000 0.00002 0.00004 -0.00003 6 3S 0.03653 0.01271 0.17136 0.11593 -0.18010 7 3PX -0.00448 0.03423 -0.00691 -0.03119 0.01761 8 3PY -0.00074 0.02683 0.01221 0.02741 0.03119 9 3PZ 0.00000 0.00000 0.00000 0.00001 -0.00001 10 4XX 0.01023 -0.01291 -0.00801 -0.01627 -0.00136 11 4YY -0.00174 0.01000 0.00597 0.00611 0.00687 12 4ZZ -0.00915 0.00674 -0.01419 -0.00445 0.01079 13 4XY -0.00371 0.00907 -0.00005 0.01013 0.00112 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 -0.05866 -0.04451 -0.13005 -0.07139 -0.10029 17 2S 0.10949 0.08649 0.26265 0.14630 0.20941 18 2PX 0.07410 0.07384 0.00022 -0.11046 -0.00634 19 2PY -0.00913 0.04772 -0.07672 -0.16446 0.15023 20 2PZ -0.00001 -0.00001 -0.00002 0.00001 -0.00001 21 3S 0.03654 -0.01271 0.17136 0.11591 0.18009 22 3PX -0.00445 -0.03422 -0.00692 -0.03120 -0.01759 23 3PY 0.00072 0.02684 -0.01219 -0.02738 0.03121 24 3PZ 0.00000 0.00001 0.00000 0.00001 0.00000 25 4XX 0.01023 0.01291 -0.00801 -0.01628 0.00136 26 4YY -0.00174 -0.01000 0.00597 0.00611 -0.00687 27 4ZZ -0.00915 -0.00674 -0.01419 -0.00445 -0.01079 28 4XY 0.00370 0.00907 0.00005 -0.01012 0.00112 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 C 1S -0.07906 -0.00002 0.11595 -0.12888 0.00000 32 2S 0.15575 0.00004 -0.24473 0.27433 0.00000 33 2PX -0.08255 -0.00001 -0.00132 0.08406 0.00001 34 2PY 0.00002 0.11689 0.00000 -0.00004 -0.20512 35 2PZ -0.00002 0.00000 0.00001 0.00003 0.00001 36 3S 0.02186 0.00001 -0.16756 0.24522 0.00001 37 3PX 0.01340 0.00001 -0.00742 0.02916 0.00000 38 3PY 0.00000 0.00483 0.00000 -0.00001 -0.05104 39 3PZ 0.00000 0.00000 0.00000 0.00002 0.00000 40 4XX 0.00497 0.00000 0.00993 -0.00789 0.00000 41 4YY 0.00666 0.00000 -0.00296 -0.01366 0.00000 42 4ZZ -0.01363 0.00000 0.00757 -0.00002 0.00000 43 4XY 0.00000 -0.02300 0.00000 0.00000 0.01924 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 -0.00001 0.00000 0.00000 0.00001 46 4 H 1S 0.01452 -0.01727 0.07396 0.04420 -0.14022 47 2S -0.00200 0.01134 0.01960 0.01192 -0.06587 48 3PX 0.00240 -0.00366 0.00438 0.00053 -0.00768 49 3PY 0.00122 -0.00136 0.00584 0.00473 -0.00592 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 5 H 1S 0.01452 0.01728 0.07396 0.04417 0.14025 52 2S -0.00199 -0.01133 0.01960 0.01189 0.06588 53 3PX 0.00240 0.00366 0.00438 0.00053 0.00768 54 3PY -0.00122 -0.00136 -0.00584 -0.00473 -0.00593 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 6 H 1S 0.02699 0.00001 -0.07710 0.12095 0.00001 57 2S 0.00392 0.00000 -0.02134 0.04285 0.00001 58 3PX -0.00383 0.00000 0.00379 -0.00354 0.00000 59 3PY 0.00000 0.00132 0.00000 0.00000 -0.00272 60 3PZ 0.00378 0.00000 -0.00671 0.00823 0.00000 61 7 H 1S 0.02699 0.00000 -0.07709 0.12095 0.00002 62 2S 0.00392 0.00000 -0.02133 0.04284 0.00001 63 3PX -0.00383 0.00000 0.00379 -0.00353 0.00000 64 3PY 0.00000 0.00132 0.00000 0.00000 -0.00272 65 3PZ -0.00378 0.00000 0.00671 -0.00824 0.00000 66 8 O 1S -0.13155 0.15252 0.01952 0.07131 -0.03040 67 2S 0.28397 -0.33471 -0.04609 -0.16871 0.07175 68 2PX -0.02430 0.03420 -0.15429 0.10149 0.24113 69 2PY 0.08397 -0.05919 -0.03122 0.08684 0.05137 70 2PZ 0.00001 -0.00001 -0.00001 0.00003 0.00001 71 3S 0.29423 -0.36236 -0.05016 -0.21338 0.09218 72 3PX -0.00836 0.02394 -0.07407 0.03982 0.11998 73 3PY 0.05413 -0.03875 -0.01446 0.05102 0.02285 74 3PZ 0.00001 -0.00001 0.00000 0.00001 0.00001 75 4XX 0.00336 -0.00529 0.00590 -0.00014 -0.00887 76 4YY 0.00695 0.00019 -0.00558 0.00973 0.00393 77 4ZZ -0.01037 0.00951 -0.00102 -0.00142 0.00058 78 4XY 0.00087 0.00136 -0.01543 0.00294 0.01031 79 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 9 O 1S -0.13154 -0.15252 0.01950 0.07132 0.03038 82 2S 0.28395 0.33472 -0.04605 -0.16874 -0.07172 83 2PX -0.02428 -0.03417 -0.15431 0.10144 -0.24113 84 2PY -0.08397 -0.05921 0.03126 -0.08685 0.05143 85 2PZ 0.00002 0.00002 0.00000 0.00002 0.00000 86 3S 0.29419 0.36238 -0.05010 -0.21341 -0.09213 87 3PX -0.00836 -0.02394 -0.07408 0.03980 -0.11997 88 3PY -0.05412 -0.03875 0.01447 -0.05103 0.02288 89 3PZ 0.00001 0.00001 0.00000 0.00001 0.00000 90 4XX 0.00336 0.00529 0.00590 -0.00014 0.00887 91 4YY 0.00695 -0.00018 -0.00558 0.00973 -0.00393 92 4ZZ -0.01037 -0.00951 -0.00103 -0.00142 -0.00058 93 4XY -0.00087 0.00136 0.01543 -0.00294 0.01031 94 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 O O O O O Eigenvalues -- -0.53315 -0.50086 -0.44602 -0.43600 -0.38871 1 1 C 1S -0.01088 0.00001 -0.03724 -0.00383 -0.01376 2 2S 0.02252 -0.00002 0.07571 0.01402 0.03003 3 2PX -0.15607 0.00003 -0.24151 0.22956 -0.01069 4 2PY -0.24031 -0.00007 -0.07395 -0.04485 0.30032 5 2PZ 0.00003 0.09243 0.00006 -0.00008 -0.00002 6 3S 0.04397 -0.00003 0.11564 0.01057 0.06063 7 3PX -0.04175 0.00000 -0.06655 0.08019 -0.01272 8 3PY -0.06604 -0.00003 0.00219 -0.01673 0.06042 9 3PZ 0.00001 0.04421 0.00002 -0.00003 0.00000 10 4XX -0.00275 0.00000 -0.01170 0.00658 -0.01821 11 4YY 0.00181 0.00000 0.00415 -0.00264 0.00889 12 4ZZ -0.00004 0.00000 -0.00054 -0.00280 0.00125 13 4XY -0.00583 0.00000 0.02686 -0.00707 -0.01088 14 4XZ 0.00000 0.00909 0.00000 0.00000 0.00000 15 4YZ -0.00001 0.00196 -0.00001 0.00000 0.00000 16 2 C 1S -0.01087 0.00001 0.03727 -0.00376 -0.01379 17 2S 0.02250 -0.00002 -0.07577 0.01388 0.03010 18 2PX -0.15604 0.00008 0.24121 0.22981 -0.01084 19 2PY 0.24031 0.00004 -0.07415 0.04470 -0.30029 20 2PZ 0.00003 0.09242 -0.00005 -0.00006 -0.00006 21 3S 0.04398 0.00000 -0.11566 0.01037 0.06072 22 3PX -0.04172 0.00004 0.06645 0.08029 -0.01275 23 3PY 0.06601 0.00000 0.00216 0.01673 -0.06039 24 3PZ 0.00001 0.04421 -0.00002 -0.00003 -0.00003 25 4XX -0.00276 0.00001 0.01170 0.00660 -0.01821 26 4YY 0.00181 0.00000 -0.00415 -0.00264 0.00889 27 4ZZ -0.00004 0.00000 0.00054 -0.00280 0.00125 28 4XY 0.00583 0.00000 0.02685 0.00710 0.01087 29 4XZ 0.00000 0.00909 -0.00001 -0.00001 0.00000 30 4YZ 0.00000 -0.00196 -0.00001 0.00000 0.00000 31 3 C 1S -0.01858 -0.00001 0.00004 -0.02999 0.03839 32 2S 0.04256 0.00001 -0.00008 0.06244 -0.09541 33 2PX 0.20248 -0.00008 -0.00014 0.29939 0.20198 34 2PY 0.00001 -0.00001 -0.22110 -0.00020 0.00005 35 2PZ 0.00002 0.39534 -0.00005 0.00002 0.00013 36 3S 0.05391 0.00002 -0.00009 0.07981 -0.10740 37 3PX 0.06785 -0.00004 -0.00005 0.10821 0.08691 38 3PY 0.00001 0.00000 -0.10039 -0.00007 0.00003 39 3PZ 0.00000 0.15790 -0.00002 0.00001 0.00005 40 4XX -0.01595 0.00000 0.00000 0.00755 -0.01338 41 4YY -0.00265 0.00000 0.00002 -0.03463 0.00834 42 4ZZ 0.01054 0.00001 -0.00001 0.02013 0.00660 43 4XY 0.00000 0.00000 0.01130 0.00001 0.00000 44 4XZ -0.00001 0.00515 0.00000 -0.00001 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S 0.15374 0.00002 0.19016 -0.07417 -0.13050 47 2S 0.10183 0.00001 0.15903 -0.06342 -0.13824 48 3PX 0.00607 0.00000 0.00298 0.00052 -0.00452 49 3PY 0.00483 0.00000 0.00573 -0.00438 0.00022 50 3PZ 0.00000 0.00176 0.00000 0.00000 0.00000 51 5 H 1S 0.15374 -0.00002 -0.19012 -0.07438 -0.13042 52 2S 0.10185 -0.00001 -0.15901 -0.06360 -0.13816 53 3PX 0.00607 0.00000 -0.00297 0.00052 -0.00452 54 3PY -0.00484 0.00000 0.00573 0.00439 -0.00022 55 3PZ 0.00000 0.00176 0.00000 0.00000 0.00000 56 6 H 1S 0.07162 -0.17492 -0.00005 0.13707 0.02104 57 2S 0.04867 -0.11381 -0.00003 0.10237 0.03965 58 3PX 0.00021 0.00599 0.00000 0.00168 0.00204 59 3PY 0.00000 0.00000 -0.00327 0.00000 0.00000 60 3PZ 0.00387 -0.00327 0.00000 0.00593 0.00125 61 7 H 1S 0.07159 0.17496 -0.00010 0.13698 0.02112 62 2S 0.04866 0.11384 -0.00007 0.10230 0.03973 63 3PX 0.00021 -0.00599 0.00000 0.00168 0.00204 64 3PY 0.00000 0.00000 -0.00327 0.00000 0.00000 65 3PZ -0.00387 -0.00327 0.00000 -0.00593 -0.00125 66 8 O 1S -0.02592 0.00001 0.01556 0.02813 -0.04739 67 2S 0.05938 -0.00002 -0.03620 -0.06041 0.09541 68 2PX 0.00166 -0.00005 0.27001 -0.29235 0.09638 69 2PY -0.19353 0.00000 0.02680 -0.02196 -0.27753 70 2PZ 0.00001 0.21734 0.00005 -0.00007 0.00004 71 3S 0.08340 -0.00004 -0.07349 -0.12839 0.21474 72 3PX 0.00725 -0.00003 0.14063 -0.16188 0.07062 73 3PY -0.11667 -0.00001 0.00744 -0.01028 -0.17180 74 3PZ 0.00001 0.12885 0.00003 -0.00005 0.00003 75 4XX 0.01140 0.00000 0.00276 0.00983 -0.00018 76 4YY -0.01721 0.00000 0.00151 -0.00221 -0.01998 77 4ZZ 0.00376 0.00000 0.00090 0.00166 -0.00052 78 4XY 0.01066 0.00000 0.01160 -0.01156 0.00004 79 4XZ 0.00000 0.00015 0.00000 0.00000 0.00000 80 4YZ 0.00000 0.01595 0.00000 0.00000 0.00000 81 9 O 1S -0.02592 0.00001 -0.01564 0.02808 -0.04738 82 2S 0.05939 -0.00002 0.03637 -0.06030 0.09538 83 2PX 0.00177 -0.00008 -0.26965 -0.29261 0.09654 84 2PY 0.19351 0.00001 0.02698 0.02217 0.27750 85 2PZ 0.00000 0.21736 -0.00006 -0.00001 -0.00006 86 3S 0.08341 -0.00006 0.07384 -0.12816 0.21467 87 3PX 0.00731 -0.00004 -0.14042 -0.16202 0.07071 88 3PY 0.11666 0.00001 0.00754 0.01038 0.17178 89 3PZ 0.00000 0.12885 -0.00004 -0.00001 -0.00004 90 4XX 0.01139 0.00000 -0.00277 0.00983 -0.00017 91 4YY -0.01721 0.00000 -0.00152 -0.00222 -0.01998 92 4ZZ 0.00376 0.00001 -0.00090 0.00166 -0.00052 93 4XY -0.01066 0.00000 0.01159 0.01157 -0.00004 94 4XZ 0.00000 0.00015 0.00000 0.00000 0.00001 95 4YZ 0.00000 -0.01595 0.00000 0.00000 0.00000 16 17 18 19 20 O O O O V Eigenvalues -- -0.35543 -0.34945 -0.34095 -0.19221 0.03627 1 1 C 1S 0.00003 -0.03258 -0.00007 -0.00002 0.00005 2 2S -0.00006 0.07567 0.00016 0.00006 -0.00008 3 2PX 0.00003 0.09187 0.00009 -0.00005 0.00004 4 2PY 0.00006 -0.00147 0.00002 0.00001 0.00011 5 2PZ 0.27460 0.00034 -0.12425 -0.31300 0.44506 6 3S -0.00007 0.11687 0.00023 0.00001 -0.00033 7 3PX 0.00005 -0.02458 -0.00009 -0.00013 0.00019 8 3PY 0.00000 0.05617 0.00009 -0.00007 0.00034 9 3PZ 0.16205 0.00024 -0.09434 -0.22942 0.60430 10 4XX -0.00001 0.01269 0.00002 0.00000 0.00001 11 4YY 0.00001 -0.01290 -0.00002 0.00000 0.00001 12 4ZZ 0.00001 -0.00285 0.00000 -0.00001 0.00000 13 4XY 0.00000 0.00409 0.00001 0.00000 0.00000 14 4XZ 0.01003 0.00003 -0.01448 0.01434 -0.00636 15 4YZ 0.00830 -0.00001 0.00994 -0.02050 -0.02233 16 2 C 1S -0.00003 0.03259 0.00005 0.00001 0.00000 17 2S 0.00008 -0.07567 -0.00012 -0.00003 0.00004 18 2PX 0.00011 -0.09195 -0.00010 -0.00002 -0.00002 19 2PY -0.00006 -0.00148 -0.00004 0.00004 -0.00002 20 2PZ 0.27439 -0.00006 0.12468 -0.31304 -0.44503 21 3S 0.00009 -0.11689 -0.00018 0.00003 -0.00033 22 3PX 0.00002 0.02453 0.00007 0.00004 -0.00012 23 3PY -0.00002 0.05616 0.00008 -0.00003 0.00013 24 3PZ 0.16190 -0.00008 0.09461 -0.22946 -0.60428 25 4XX 0.00001 -0.01269 -0.00002 0.00001 0.00000 26 4YY 0.00000 0.01290 0.00002 0.00000 0.00001 27 4ZZ -0.00001 0.00285 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00409 0.00002 0.00000 0.00000 29 4XZ 0.01001 -0.00002 0.01449 0.01434 0.00635 30 4YZ -0.00832 -0.00002 0.00993 0.02049 -0.02234 31 3 C 1S 0.00001 0.00001 0.00000 0.00000 0.00000 32 2S -0.00003 -0.00003 -0.00001 0.00002 0.00001 33 2PX 0.00009 -0.00004 0.00000 -0.00001 0.00003 34 2PY 0.00010 -0.19429 -0.00033 0.00001 0.00019 35 2PZ -0.26032 -0.00011 -0.00020 -0.08397 0.00002 36 3S -0.00005 -0.00001 -0.00001 0.00001 0.00001 37 3PX 0.00002 -0.00002 0.00000 0.00001 0.00012 38 3PY 0.00001 -0.01315 -0.00001 0.00000 0.00032 39 3PZ -0.04505 -0.00002 -0.00002 0.04512 0.00003 40 4XX 0.00001 0.00000 0.00000 0.00001 0.00000 41 4YY 0.00001 0.00001 0.00000 0.00001 0.00000 42 4ZZ -0.00001 0.00000 0.00000 -0.00002 0.00000 43 4XY -0.00001 0.02552 0.00004 0.00000 0.00001 44 4XZ -0.02655 -0.00001 -0.00002 -0.02306 0.00000 45 4YZ -0.00001 -0.00004 0.02532 0.00001 0.01694 46 4 H 1S -0.00003 -0.00163 0.00001 -0.00003 0.00011 47 2S -0.00003 -0.02370 -0.00003 -0.00008 0.00048 48 3PX 0.00000 0.00086 0.00000 0.00000 0.00000 49 3PY 0.00000 -0.00088 0.00000 0.00000 0.00000 50 3PZ 0.00627 0.00001 -0.00296 -0.00907 0.02070 51 5 H 1S -0.00003 0.00166 -0.00004 0.00001 0.00001 52 2S -0.00005 0.02373 0.00000 0.00004 -0.00002 53 3PX 0.00000 -0.00086 0.00000 0.00000 0.00000 54 3PY 0.00000 -0.00088 0.00000 0.00000 0.00000 55 3PZ 0.00627 0.00000 0.00297 -0.00907 -0.02070 56 6 H 1S 0.16451 0.00005 0.00013 0.10043 0.00000 57 2S 0.17811 0.00006 0.00016 0.16941 -0.00004 58 3PX -0.00375 0.00000 0.00000 -0.00041 0.00000 59 3PY 0.00000 -0.00269 -0.00294 0.00000 -0.00388 60 3PZ 0.00283 0.00000 0.00000 0.00178 0.00000 61 7 H 1S -0.16453 -0.00009 -0.00015 -0.10048 0.00000 62 2S -0.17811 -0.00010 -0.00017 -0.16951 -0.00011 63 3PX 0.00375 0.00000 0.00000 0.00041 0.00000 64 3PY 0.00000 -0.00270 0.00294 0.00000 0.00389 65 3PZ 0.00284 0.00000 0.00000 0.00178 0.00000 66 8 O 1S -0.00003 0.03941 0.00006 0.00000 -0.00004 67 2S 0.00006 -0.08162 -0.00012 -0.00001 0.00007 68 2PX 0.00001 -0.06688 -0.00002 0.00001 0.00000 69 2PY -0.00023 0.43697 0.00075 0.00001 0.00008 70 2PZ 0.22949 0.00087 -0.44068 0.34732 -0.18702 71 3S 0.00009 -0.13871 -0.00017 0.00007 0.00034 72 3PX 0.00002 -0.05117 -0.00003 -0.00001 0.00003 73 3PY -0.00016 0.29457 0.00052 0.00003 0.00011 74 3PZ 0.15141 0.00060 -0.31135 0.28458 -0.21142 75 4XX 0.00000 0.00086 0.00000 0.00000 -0.00002 76 4YY -0.00001 0.02100 0.00004 0.00000 0.00000 77 4ZZ 0.00000 -0.00312 -0.00001 0.00000 -0.00001 78 4XY 0.00000 -0.00806 -0.00001 0.00000 0.00000 79 4XZ -0.01461 -0.00002 0.00738 0.00115 -0.01641 80 4YZ 0.00832 0.00004 -0.01730 0.00802 -0.00520 81 9 O 1S 0.00002 -0.03942 -0.00006 0.00000 0.00002 82 2S -0.00003 0.08164 0.00013 0.00000 -0.00004 83 2PX -0.00002 0.06706 0.00011 0.00002 -0.00005 84 2PY -0.00014 0.43695 0.00083 0.00001 0.00006 85 2PZ 0.22878 -0.00068 0.44104 0.34733 0.18697 86 3S -0.00007 0.13879 0.00022 -0.00006 -0.00013 87 3PX -0.00001 0.05129 0.00008 0.00004 -0.00009 88 3PY -0.00009 0.29456 0.00057 0.00002 0.00005 89 3PZ 0.15092 -0.00048 0.31159 0.28458 0.21134 90 4XX 0.00000 -0.00087 -0.00001 0.00000 0.00002 91 4YY 0.00001 -0.02099 -0.00004 0.00000 0.00000 92 4ZZ 0.00000 0.00312 0.00001 0.00000 0.00000 93 4XY 0.00000 -0.00807 -0.00001 0.00000 0.00000 94 4XZ -0.01460 0.00001 -0.00740 0.00115 0.01641 95 4YZ -0.00829 0.00003 -0.01731 -0.00802 -0.00520 21 22 23 24 25 V V V V V Eigenvalues -- 0.10235 0.11401 0.12077 0.14629 0.15789 1 1 C 1S 0.04925 -0.00868 -0.01292 -0.06443 0.08855 2 2S -0.11818 0.05469 0.04612 0.08496 -0.18375 3 2PX -0.10000 -0.07296 0.30361 -0.00671 0.17671 4 2PY 0.10937 -0.03915 0.05319 -0.16667 0.04215 5 2PZ -0.00019 0.00004 -0.00007 0.00012 -0.00010 6 3S -0.22029 0.07815 -0.11221 1.21569 -0.93569 7 3PX 0.04031 -0.25492 0.64708 0.06590 0.90917 8 3PY 0.49111 -0.04222 0.06077 -0.63156 0.45635 9 3PZ -0.00031 0.00006 -0.00018 0.00035 -0.00028 10 4XX 0.01426 0.00235 -0.01592 -0.01877 0.01111 11 4YY -0.00039 0.00011 0.01639 0.00602 0.02227 12 4ZZ -0.00348 -0.00135 0.00666 0.00799 -0.00406 13 4XY 0.00828 -0.01047 0.03756 -0.00067 -0.01221 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00001 0.00001 0.00000 -0.00001 0.00000 16 2 C 1S -0.04925 -0.00866 -0.01273 -0.06440 -0.08857 17 2S 0.11828 0.05464 0.04569 0.08492 0.18377 18 2PX 0.10058 -0.07306 0.30370 -0.00638 -0.17633 19 2PY 0.10930 0.03904 -0.05339 0.16673 0.04215 20 2PZ 0.00014 0.00007 0.00000 -0.00010 -0.00002 21 3S 0.21974 0.07809 -0.11329 1.21505 0.93634 22 3PX -0.03930 -0.25491 0.64811 0.06711 -0.90814 23 3PY 0.49084 0.04198 -0.06253 0.63170 0.45690 24 3PZ 0.00029 0.00005 0.00000 -0.00029 0.00013 25 4XX -0.01426 0.00237 -0.01589 -0.01877 -0.01114 26 4YY 0.00041 0.00010 0.01644 0.00604 -0.02225 27 4ZZ 0.00348 -0.00135 0.00665 0.00799 0.00407 28 4XY 0.00822 0.01046 -0.03755 0.00069 -0.01224 29 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 30 4YZ 0.00001 0.00000 0.00001 -0.00001 0.00001 31 3 C 1S 0.00000 -0.10058 -0.02609 -0.07476 -0.00009 32 2S -0.00003 0.17319 0.02600 0.12647 0.00015 33 2PX 0.00046 0.29560 0.13230 -0.21228 -0.00017 34 2PY 0.43173 -0.00022 -0.00030 0.00022 -0.21164 35 2PZ 0.00000 0.00008 0.00000 -0.00031 -0.00003 36 3S 0.00047 1.54554 0.50624 0.75187 0.00107 37 3PX 0.00107 0.79162 0.37889 -0.61114 -0.00041 38 3PY 0.96738 -0.00060 -0.00082 0.00065 -0.45231 39 3PZ 0.00000 0.00026 -0.00003 -0.00077 -0.00005 40 4XX 0.00001 -0.00587 -0.00594 -0.02094 -0.00002 41 4YY 0.00002 -0.00298 0.01351 -0.00414 0.00000 42 4ZZ -0.00003 -0.02537 -0.01407 0.01010 0.00001 43 4XY 0.03398 -0.00001 -0.00003 0.00002 -0.00700 44 4XZ 0.00000 0.00001 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S 0.07328 -0.02836 0.07640 -0.03731 0.03326 47 2S 0.65912 -0.37502 0.78518 -1.10192 1.55901 48 3PX -0.00765 0.00057 0.00386 0.00831 0.00024 49 3PY 0.00286 0.00361 -0.01422 -0.00448 -0.00827 50 3PZ -0.00001 0.00000 0.00000 0.00000 0.00000 51 5 H 1S -0.07308 -0.02832 0.07660 -0.03731 -0.03328 52 2S -0.65769 -0.37466 0.78798 -1.10116 -1.55860 53 3PX 0.00766 0.00056 0.00386 0.00831 -0.00024 54 3PY 0.00288 -0.00361 0.01422 0.00448 -0.00825 55 3PZ 0.00001 0.00000 0.00000 -0.00001 0.00000 56 6 H 1S -0.00010 -0.06278 -0.05769 -0.00835 -0.00001 57 2S -0.00080 -1.24827 -0.50919 -0.07454 -0.00046 58 3PX 0.00001 0.00492 0.00086 -0.00959 -0.00001 59 3PY 0.01600 -0.00001 -0.00001 0.00001 -0.00796 60 3PZ 0.00001 0.01001 0.00335 -0.00308 0.00000 61 7 H 1S -0.00009 -0.06277 -0.05767 -0.00828 0.00000 62 2S -0.00080 -1.24823 -0.50889 -0.07311 -0.00030 63 3PX 0.00001 0.00493 0.00086 -0.00959 -0.00001 64 3PY 0.01599 -0.00001 -0.00001 0.00001 -0.00796 65 3PZ -0.00001 -0.01000 -0.00335 0.00308 0.00000 66 8 O 1S -0.07489 -0.01982 0.03991 0.06988 0.02518 67 2S 0.12431 0.04459 -0.07324 -0.08058 -0.00101 68 2PX 0.09118 -0.06170 0.21570 0.07409 -0.14300 69 2PY 0.14047 0.04959 -0.06785 -0.16131 -0.00322 70 2PZ 0.00012 -0.00001 0.00002 -0.00001 0.00001 71 3S 0.79215 0.23736 -0.43783 -0.94389 -0.49003 72 3PX 0.15275 -0.15686 0.31251 0.20242 -0.13409 73 3PY 0.23031 0.13606 -0.12877 -0.31468 -0.15425 74 3PZ 0.00017 -0.00003 0.00005 0.00000 0.00003 75 4XX -0.04079 0.01415 0.01366 0.02616 0.01442 76 4YY -0.00600 0.00184 0.00760 0.01989 0.01647 77 4ZZ -0.01944 -0.01307 0.00625 0.03953 0.01623 78 4XY 0.00236 0.00142 -0.00169 0.01430 0.00846 79 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 80 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 81 9 O 1S 0.07488 -0.01988 0.03980 0.06997 -0.02505 82 2S -0.12431 0.04469 -0.07303 -0.08066 0.00084 83 2PX -0.09074 -0.06165 0.21581 0.07397 0.14311 84 2PY 0.14028 -0.04970 0.06756 0.16143 -0.00280 85 2PZ -0.00015 -0.00003 -0.00003 0.00005 0.00005 86 3S -0.79201 0.23810 -0.43676 -0.94519 0.48826 87 3PX -0.15224 -0.15672 0.31277 0.20231 0.13436 88 3PY 0.23000 -0.13626 0.12842 0.31504 -0.15343 89 3PZ -0.00021 -0.00002 -0.00005 0.00007 0.00008 90 4XX 0.04082 0.01411 0.01360 0.02621 -0.01438 91 4YY 0.00599 0.00184 0.00760 0.01992 -0.01643 92 4ZZ 0.01941 -0.01309 0.00623 0.03957 -0.01616 93 4XY 0.00238 -0.00142 0.00168 -0.01430 0.00844 94 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 4YZ 0.00001 0.00000 0.00000 0.00001 0.00000 26 27 28 29 30 V V V V V Eigenvalues -- 0.16656 0.17902 0.32283 0.38267 0.47916 1 1 C 1S 0.00002 0.04830 -0.00279 -0.11719 0.01074 2 2S -0.00003 -0.09589 -0.01790 0.09286 0.26835 3 2PX -0.00003 -0.02871 -0.21937 0.25907 -0.29099 4 2PY 0.00009 0.17300 0.18346 0.17710 0.29661 5 2PZ -0.00984 -0.00005 0.00002 -0.00014 -0.00007 6 3S -0.00043 -0.69447 1.11529 3.23803 -0.17365 7 3PX -0.00014 -0.06450 -0.97393 1.33339 0.39728 8 3PY 0.00039 0.28571 1.77685 2.48299 -0.35846 9 3PZ 0.00797 -0.00017 0.00022 0.00015 0.00000 10 4XX 0.00001 0.00163 0.01636 -0.00190 0.02485 11 4YY -0.00001 0.00454 -0.01362 -0.03776 0.08100 12 4ZZ -0.00001 -0.00120 -0.00973 0.01560 -0.02729 13 4XY -0.00001 -0.01416 0.00452 -0.00624 -0.00804 14 4XZ -0.00183 0.00000 0.00000 -0.00001 -0.00001 15 4YZ -0.00718 0.00001 0.00000 -0.00001 0.00001 16 2 C 1S 0.00004 0.04833 0.00280 0.11719 0.01076 17 2S -0.00007 -0.09597 0.01801 -0.09292 0.26840 18 2PX 0.00000 -0.02855 0.21937 -0.25901 -0.29123 19 2PY -0.00007 -0.17297 0.18338 0.17716 -0.29641 20 2PZ -0.00987 0.00003 -0.00003 0.00000 0.00005 21 3S -0.00073 -0.69465 -1.11559 -3.23734 -0.17348 22 3PX 0.00004 -0.06370 0.97370 -1.33309 0.39723 23 3PY -0.00031 -0.28613 1.77670 2.48347 0.35801 24 3PZ 0.00792 0.00010 0.00004 0.00052 0.00005 25 4XX 0.00001 0.00163 -0.01634 0.00190 0.02485 26 4YY 0.00000 0.00455 0.01364 0.03775 0.08106 27 4ZZ -0.00001 -0.00121 0.00972 -0.01559 -0.02731 28 4XY 0.00001 0.01417 0.00452 -0.00624 0.00803 29 4XZ -0.00183 0.00000 0.00001 -0.00002 -0.00002 30 4YZ 0.00718 0.00000 0.00001 0.00001 0.00001 31 3 C 1S 0.00004 -0.13041 0.00000 -0.00002 -0.00154 32 2S -0.00005 0.23119 0.00003 0.00001 0.31408 33 2PX 0.00025 -0.24803 -0.00005 0.00008 -0.56445 34 2PY 0.00001 0.00017 -0.08672 0.39968 -0.00002 35 2PZ -0.49785 -0.00009 0.00002 0.00006 -0.00018 36 3S -0.00055 1.59605 -0.00016 0.00028 -0.86632 37 3PX 0.00079 -0.77590 -0.00001 -0.00019 1.35269 38 3PY 0.00001 0.00070 -0.82328 -0.45791 0.00009 39 3PZ -1.35293 -0.00019 0.00009 0.00003 0.00032 40 4XX 0.00000 -0.00580 -0.00001 0.00000 0.03737 41 4YY 0.00000 -0.03357 0.00000 -0.00001 -0.03981 42 4ZZ 0.00001 0.02840 0.00000 0.00001 -0.00203 43 4XY 0.00000 0.00001 -0.01443 0.02149 0.00001 44 4XZ 0.01314 -0.00001 0.00000 0.00001 0.00001 45 4YZ 0.00000 0.00000 -0.00001 0.00001 0.00000 46 4 H 1S 0.00000 -0.03949 0.03268 -0.13821 0.16595 47 2S 0.00040 0.60615 0.24862 1.33049 -0.00340 48 3PX 0.00000 -0.00390 -0.01867 -0.00016 0.00394 49 3PY 0.00000 -0.00079 0.01675 0.00881 -0.01617 50 3PZ 0.00091 0.00000 0.00000 0.00002 -0.00001 51 5 H 1S 0.00000 -0.03953 -0.03250 0.13825 0.16613 52 2S 0.00062 0.60723 -0.24917 -1.33098 -0.00372 53 3PX 0.00000 -0.00389 0.01867 0.00016 0.00393 54 3PY 0.00000 0.00081 0.01674 0.00882 0.01617 55 3PZ 0.00091 0.00000 0.00000 0.00001 0.00001 56 6 H 1S -0.05183 0.04760 0.00002 -0.00001 -0.09556 57 2S -1.56269 -0.34350 0.00009 -0.00001 -0.08055 58 3PX -0.00800 -0.01113 0.00000 0.00000 0.01354 59 3PY 0.00000 0.00001 -0.00727 0.00826 0.00000 60 3PZ 0.00149 -0.00455 0.00000 0.00000 -0.00534 61 7 H 1S 0.05184 0.04760 0.00003 0.00004 -0.09557 62 2S 1.56289 -0.34358 -0.00006 -0.00017 -0.08040 63 3PX 0.00800 -0.01113 0.00000 0.00000 0.01353 64 3PY 0.00000 0.00001 -0.00727 0.00826 0.00000 65 3PZ 0.00149 0.00454 0.00000 0.00000 0.00535 66 8 O 1S -0.00004 0.02980 -0.03072 0.03933 -0.01641 67 2S 0.00004 -0.03839 0.05717 -0.03051 -0.03194 68 2PX -0.00006 -0.23028 -0.28386 0.19944 -0.12227 69 2PY 0.00009 -0.23072 -0.07368 -0.00948 -0.05920 70 2PZ 0.08708 0.00001 -0.00005 0.00003 -0.00001 71 3S 0.00059 -0.41247 0.44101 -0.90178 0.48944 72 3PX -0.00016 -0.42102 -0.68506 0.30352 0.04567 73 3PY 0.00020 -0.43860 -0.14219 -0.37405 0.35043 74 3PZ 0.19491 0.00000 -0.00008 -0.00003 0.00001 75 4XX -0.00001 -0.00073 0.00070 0.00972 -0.04683 76 4YY -0.00002 0.01338 -0.01443 -0.00460 0.05302 77 4ZZ -0.00002 0.01667 -0.00600 0.03349 -0.05567 78 4XY -0.00001 0.00787 -0.01978 -0.03961 0.04444 79 4XZ -0.00395 0.00000 0.00000 0.00000 0.00001 80 4YZ -0.01085 0.00000 0.00000 -0.00002 0.00000 81 9 O 1S -0.00003 0.02988 0.03069 -0.03930 -0.01641 82 2S 0.00004 -0.03848 -0.05715 0.03050 -0.03189 83 2PX -0.00007 -0.23039 0.28379 -0.19947 -0.12236 84 2PY -0.00009 0.23081 -0.07367 -0.00936 0.05922 85 2PZ 0.08714 -0.00001 -0.00002 0.00001 -0.00006 86 3S 0.00049 -0.41378 -0.44032 0.90124 0.48948 87 3PX -0.00015 -0.42118 0.68486 -0.30354 0.04543 88 3PY -0.00018 0.43904 -0.14241 -0.37368 -0.35038 89 3PZ 0.19500 -0.00003 -0.00007 0.00005 0.00001 90 4XX -0.00001 -0.00069 -0.00071 -0.00972 -0.04683 91 4YY -0.00001 0.01341 0.01443 0.00461 0.05304 92 4ZZ -0.00002 0.01671 0.00597 -0.03345 -0.05566 93 4XY 0.00000 -0.00787 -0.01978 -0.03960 -0.04442 94 4XZ -0.00395 0.00000 0.00000 0.00001 0.00001 95 4YZ 0.01085 0.00000 0.00000 0.00000 -0.00001 31 32 33 34 35 V V V V V Eigenvalues -- 0.51494 0.52236 0.53543 0.58083 0.59479 1 1 C 1S -0.03630 -0.00001 -0.06146 -0.01933 -0.03373 2 2S -0.05494 -0.00003 0.09755 -0.66499 -0.27094 3 2PX 0.30816 0.00053 0.10144 -0.26089 -0.51618 4 2PY -0.28674 -0.00036 0.15514 0.04697 0.44780 5 2PZ -0.00085 0.65623 0.00040 0.00033 0.00006 6 3S -0.18952 -0.00129 1.24230 1.13545 0.87523 7 3PX -0.25642 -0.00088 0.36218 0.60834 1.29180 8 3PY 0.56708 0.00020 0.87658 -0.18344 -0.43141 9 3PZ 0.00081 -0.61237 -0.00033 -0.00029 -0.00007 10 4XX -0.05674 -0.00006 -0.02271 -0.04561 0.04037 11 4YY -0.02961 -0.00005 -0.03223 -0.08897 -0.10744 12 4ZZ 0.01474 0.00001 0.02614 0.01030 0.01244 13 4XY 0.01475 0.00005 -0.02689 -0.10898 -0.01951 14 4XZ -0.00001 0.01338 0.00000 0.00003 0.00000 15 4YZ -0.00004 0.03339 0.00001 0.00003 -0.00001 16 2 C 1S -0.03623 -0.00007 0.06148 -0.01936 0.03373 17 2S -0.05502 0.00008 -0.09752 -0.66541 0.26983 18 2PX 0.30829 0.00043 -0.10155 -0.26167 0.51590 19 2PY 0.28670 0.00029 0.15512 -0.04746 0.44761 20 2PZ -0.00082 0.65618 0.00029 0.00003 -0.00009 21 3S -0.19135 0.00042 -1.24226 1.13601 -0.87343 22 3PX -0.25748 -0.00001 -0.36207 0.61063 -1.29113 23 3PY -0.56569 -0.00125 0.87674 0.18491 -0.43092 24 3PZ 0.00079 -0.61227 -0.00007 -0.00010 0.00022 25 4XX -0.05673 -0.00006 0.02275 -0.04553 -0.04044 26 4YY -0.02964 0.00001 0.03225 -0.08914 0.10732 27 4ZZ 0.01473 0.00000 -0.02615 0.01031 -0.01244 28 4XY -0.01474 -0.00002 -0.02694 0.10899 -0.01932 29 4XZ -0.00001 0.01337 -0.00001 0.00001 0.00000 30 4YZ 0.00003 -0.03340 0.00000 -0.00005 0.00002 31 3 C 1S -0.02491 -0.00003 0.00002 0.00228 0.00000 32 2S 0.26172 0.00027 -0.00023 -0.06336 -0.00004 33 2PX -0.64801 -0.00094 0.00024 -0.06515 -0.00001 34 2PY -0.00023 0.00054 -0.86585 -0.00007 -0.01126 35 2PZ -0.00055 0.23753 0.00022 -0.00009 0.00013 36 3S -0.47240 -0.00056 0.00033 0.14471 0.00008 37 3PX 1.28963 0.00185 -0.00042 0.60227 0.00040 38 3PY 0.00039 -0.00094 1.53280 -0.00013 0.07554 39 3PZ 0.00128 -0.65319 -0.00058 0.00046 -0.00036 40 4XX 0.00408 -0.00002 0.00000 0.05070 0.00004 41 4YY -0.02979 -0.00005 0.00002 0.01360 0.00001 42 4ZZ -0.01605 -0.00001 -0.00001 -0.06007 -0.00004 43 4XY 0.00000 0.00003 -0.06416 -0.00004 0.03253 44 4XZ -0.00004 0.04401 0.00004 0.00000 0.00003 45 4YZ 0.00000 0.00000 -0.00001 0.00001 -0.00002 46 4 H 1S -0.16900 -0.00009 -0.17409 -0.35381 -0.22474 47 2S 0.27165 0.00012 0.53411 0.23651 0.21131 48 3PX 0.00683 0.00002 -0.00221 0.02300 -0.00264 49 3PY 0.01418 0.00001 0.01534 0.01574 0.02737 50 3PZ 0.00000 0.00444 0.00002 0.00000 0.00001 51 5 H 1S -0.16895 -0.00024 0.17437 -0.35405 0.22422 52 2S 0.27109 0.00061 -0.53448 0.23644 -0.21103 53 3PX 0.00684 0.00001 0.00220 0.02301 0.00267 54 3PY -0.01416 -0.00002 0.01534 -0.01577 0.02733 55 3PZ -0.00001 0.00444 0.00001 -0.00001 0.00001 56 6 H 1S -0.16152 -0.16678 -0.00009 -0.22414 -0.00026 57 2S -0.11300 -0.17383 -0.00009 -0.12529 -0.00016 58 3PX 0.00960 -0.00562 -0.00001 0.01788 0.00001 59 3PY -0.00001 0.00001 -0.00906 0.00000 -0.00379 60 3PZ -0.00457 -0.01369 -0.00001 0.01784 0.00001 61 7 H 1S -0.16193 0.16639 0.00019 -0.22443 -0.00006 62 2S -0.11347 0.17360 0.00021 -0.12533 0.00002 63 3PX 0.00959 0.00566 0.00000 0.01787 0.00002 64 3PY -0.00001 0.00001 -0.00906 0.00000 -0.00381 65 3PZ 0.00461 -0.01367 -0.00002 -0.01782 -0.00002 66 8 O 1S 0.00568 0.00000 0.00821 0.01631 0.00767 67 2S -0.25652 -0.00033 -0.11519 -0.03223 -0.00955 68 2PX 0.04389 0.00006 0.01814 -0.09977 -0.14148 69 2PY -0.23457 -0.00021 -0.25214 0.21821 0.16455 70 2PZ -0.00021 0.12745 0.00007 -0.00005 0.00004 71 3S 0.93590 0.00122 0.44432 -0.45994 -0.69526 72 3PX -0.07804 -0.00040 0.33241 0.27090 0.29943 73 3PY 0.23834 0.00035 0.04701 -0.18649 -0.13023 74 3PZ -0.00022 0.15324 0.00016 -0.00001 0.00004 75 4XX -0.01111 -0.00003 0.01986 -0.06177 -0.11106 76 4YY -0.01656 -0.00003 -0.00522 -0.01061 0.01369 77 4ZZ -0.11518 -0.00015 -0.04728 0.03921 0.03999 78 4XY 0.00768 -0.00005 0.06488 0.04187 0.03896 79 4XZ 0.00003 -0.02229 0.00000 -0.00001 0.00000 80 4YZ 0.00000 0.00377 0.00002 0.00001 0.00000 81 9 O 1S 0.00567 0.00001 -0.00822 0.01633 -0.00766 82 2S -0.25650 -0.00041 0.11537 -0.03224 0.00953 83 2PX 0.04390 0.00002 -0.01815 -0.09992 0.14132 84 2PY 0.23442 0.00046 -0.25224 -0.21854 0.16418 85 2PZ -0.00021 0.12746 0.00012 0.00001 0.00004 86 3S 0.93604 0.00146 -0.44492 -0.46118 0.69459 87 3PX -0.07844 0.00008 -0.33240 0.27156 -0.29918 88 3PY -0.23840 -0.00035 0.04722 0.18665 -0.12992 89 3PZ -0.00018 0.15324 0.00003 -0.00010 0.00008 90 4XX -0.01114 -0.00003 -0.01985 -0.06195 0.11097 91 4YY -0.01656 -0.00003 0.00520 -0.01057 -0.01372 92 4ZZ -0.11518 -0.00018 0.04735 0.03928 -0.03993 93 4XY -0.00764 -0.00006 0.06494 -0.04192 0.03887 94 4XZ 0.00002 -0.02228 -0.00003 0.00004 -0.00003 95 4YZ -0.00001 -0.00377 0.00003 0.00001 0.00000 36 37 38 39 40 V V V V V Eigenvalues -- 0.62247 0.67587 0.72942 0.80180 0.80231 1 1 C 1S 0.00002 -0.00001 -0.00582 0.02401 -0.00118 2 2S 0.00013 -0.00001 0.22991 0.26023 -0.01310 3 2PX 0.00031 0.00034 0.30798 0.20174 -0.01024 4 2PY 0.00015 0.00054 0.27840 0.08542 -0.00447 5 2PZ 0.75370 0.29622 -0.00025 -0.00146 -0.02977 6 3S -0.00043 -0.00123 0.43388 -0.18803 0.00989 7 3PX -0.00088 -0.00180 -0.70459 -0.43428 0.02233 8 3PY -0.00056 -0.00220 -0.98671 -0.22448 0.01213 9 3PZ -1.24566 -0.38506 0.00061 0.00087 0.01812 10 4XX -0.00001 -0.00001 -0.05980 0.07708 -0.00379 11 4YY 0.00002 -0.00012 0.06060 0.04358 -0.00217 12 4ZZ -0.00002 0.00004 0.00495 -0.04318 0.00214 13 4XY 0.00003 0.00006 -0.06872 -0.00771 0.00040 14 4XZ 0.02201 0.04281 0.00003 0.00143 0.02844 15 4YZ -0.01429 0.05987 0.00004 0.00025 0.00446 16 2 C 1S 0.00001 0.00003 -0.00579 0.02402 -0.00118 17 2S 0.00011 -0.00011 0.22973 0.26012 -0.01310 18 2PX -0.00002 -0.00008 0.30781 0.20211 -0.01007 19 2PY -0.00003 0.00033 -0.27830 -0.08602 0.00418 20 2PZ -0.75375 0.29623 0.00007 -0.00138 -0.02971 21 3S 0.00034 0.00173 0.43413 -0.19029 0.00899 22 3PX 0.00016 0.00108 -0.70319 -0.43667 0.02146 23 3PY -0.00008 -0.00151 0.98679 0.22769 -0.01080 24 3PZ 1.24569 -0.38507 -0.00029 0.00070 0.01800 25 4XX -0.00002 0.00001 -0.05973 0.07707 -0.00376 26 4YY 0.00006 0.00014 0.06064 0.04348 -0.00222 27 4ZZ -0.00002 -0.00006 0.00491 -0.04316 0.00214 28 4XY -0.00003 -0.00009 0.06872 0.00766 -0.00042 29 4XZ -0.02201 0.04280 0.00002 0.00143 0.02844 30 4YZ -0.01428 -0.05987 0.00000 -0.00024 -0.00446 31 3 C 1S 0.00000 0.00002 0.02316 -0.07470 0.00369 32 2S 0.00007 0.00010 0.33700 0.26763 -0.01367 33 2PX -0.00003 0.00015 -0.07753 0.30885 -0.01507 34 2PY 0.00011 0.00003 -0.00006 -0.00008 -0.00001 35 2PZ -0.00003 -0.65050 -0.00025 -0.03925 -0.78888 36 3S -0.00017 -0.00027 -0.71255 -0.47122 0.02431 37 3PX -0.00006 -0.00087 -0.43824 -0.80059 0.03938 38 3PY -0.00019 -0.00004 0.00021 0.00021 0.00001 39 3PZ 0.00010 1.97054 0.00037 0.08865 1.77729 40 4XX -0.00002 0.00006 -0.06208 -0.09275 0.00451 41 4YY 0.00001 -0.00002 0.11260 0.09761 -0.00492 42 4ZZ 0.00001 0.00003 0.05223 -0.13895 0.00699 43 4XY 0.00000 -0.00001 -0.00001 0.00003 0.00000 44 4XZ 0.00001 -0.08101 0.00010 0.01144 0.23061 45 4YZ -0.00326 0.00001 -0.00001 -0.00001 -0.00004 46 4 H 1S -0.00003 -0.00012 -0.38932 0.09765 -0.00473 47 2S -0.00033 -0.00132 -0.51232 -0.32827 0.01688 48 3PX -0.00001 -0.00004 0.02010 -0.02188 0.00108 49 3PY -0.00001 -0.00002 -0.03296 -0.01082 0.00056 50 3PZ -0.01165 -0.01905 0.00000 -0.00045 -0.00862 51 5 H 1S 0.00001 0.00036 -0.38900 0.09769 -0.00461 52 2S -0.00005 0.00041 -0.51229 -0.33033 0.01595 53 3PX 0.00000 -0.00001 0.02014 -0.02191 0.00106 54 3PY 0.00001 0.00002 0.03298 0.01087 -0.00054 55 3PZ 0.01165 -0.01904 -0.00001 -0.00044 -0.00863 56 6 H 1S 0.00002 0.33578 0.19499 -0.63301 -0.59945 57 2S 0.00013 0.71784 0.27326 0.88216 1.59310 58 3PX -0.00001 0.01339 -0.01557 -0.05517 -0.06578 59 3PY 0.00041 0.00000 0.00000 0.00000 0.00001 60 3PZ 0.00000 0.04955 -0.02099 0.05586 0.05770 61 7 H 1S 0.00005 -0.33520 0.19572 -0.57074 0.65901 62 2S 0.00000 -0.71785 0.27196 0.71947 -1.67316 63 3PX 0.00000 -0.01341 -0.01550 -0.04835 0.07091 64 3PY -0.00041 0.00000 0.00000 0.00000 -0.00001 65 3PZ 0.00001 0.04959 0.02101 -0.04987 0.06298 66 8 O 1S -0.00001 -0.00001 0.00152 0.00583 -0.00029 67 2S -0.00004 0.00003 0.05739 -0.27488 0.01366 68 2PX 0.00006 0.00020 0.15838 -0.27132 0.01333 69 2PY -0.00002 -0.00007 0.19672 0.11384 -0.00571 70 2PZ 0.06870 -0.24894 -0.00002 0.00703 0.14538 71 3S 0.00041 0.00048 0.04727 0.43806 -0.02210 72 3PX -0.00015 -0.00020 -0.06968 0.21261 -0.01037 73 3PY 0.00018 0.00033 0.08561 -0.14420 0.00703 74 3PZ 0.11471 -0.04218 -0.00008 -0.01490 -0.30202 75 4XX 0.00001 -0.00001 0.08897 -0.03139 0.00153 76 4YY -0.00001 0.00005 -0.01853 -0.13322 0.00662 77 4ZZ -0.00004 -0.00001 -0.01513 -0.09086 0.00452 78 4XY -0.00002 -0.00005 0.04602 -0.00106 0.00005 79 4XZ -0.02911 0.00031 -0.00002 -0.00237 -0.04812 80 4YZ 0.03238 0.03117 -0.00002 -0.00239 -0.04858 81 9 O 1S 0.00000 0.00000 0.00153 0.00582 -0.00029 82 2S 0.00000 0.00029 0.05742 -0.27489 0.01362 83 2PX 0.00003 0.00009 0.15827 -0.27125 0.01332 84 2PY 0.00005 0.00006 -0.19687 -0.11376 0.00570 85 2PZ -0.06871 -0.24901 0.00004 0.00701 0.14536 86 3S 0.00016 -0.00076 0.04658 0.43870 -0.02183 87 3PX -0.00004 0.00011 -0.06959 0.21226 -0.01039 88 3PY -0.00013 0.00008 -0.08535 0.14377 -0.00713 89 3PZ -0.11472 -0.04219 -0.00003 -0.01487 -0.30199 90 4XX 0.00003 0.00008 0.08891 -0.03138 0.00151 91 4YY 0.00000 0.00009 -0.01853 -0.13320 0.00663 92 4ZZ -0.00003 0.00008 -0.01509 -0.09087 0.00450 93 4XY -0.00001 -0.00003 -0.04605 0.00110 -0.00003 94 4XZ 0.02911 0.00031 -0.00004 -0.00239 -0.04812 95 4YZ 0.03238 -0.03116 0.00000 0.00238 0.04861 41 42 43 44 45 V V V V V Eigenvalues -- 0.82348 0.85522 0.88828 0.94931 0.98917 1 1 C 1S -0.01052 0.01466 0.01599 0.00000 0.01231 2 2S 0.10700 -0.81406 0.10450 -0.00004 0.74115 3 2PX -0.49932 0.31478 0.14342 -0.00003 -0.11810 4 2PY -0.64693 0.37894 0.02588 -0.00009 0.20770 5 2PZ 0.00042 -0.00024 -0.00003 0.06157 0.00028 6 3S 1.94852 2.00731 -0.06415 -0.00116 -1.09778 7 3PX 2.48913 -0.80906 -0.22569 -0.00128 1.82415 8 3PY 3.19974 -1.15982 -0.01233 -0.00085 0.41563 9 3PZ -0.00080 0.00066 0.00003 -0.39238 -0.00093 10 4XX -0.03347 0.00313 0.09679 -0.00012 0.16970 11 4YY 0.09954 -0.00811 0.01146 -0.00003 0.01998 12 4ZZ -0.00643 -0.06165 -0.04245 0.00003 -0.01441 13 4XY -0.05738 0.14855 0.01335 -0.00004 0.07631 14 4XZ 0.00001 -0.00005 0.00000 -0.00114 -0.00014 15 4YZ 0.00004 -0.00005 0.00001 0.01312 -0.00013 16 2 C 1S 0.01050 0.01466 0.01598 0.00002 -0.01232 17 2S -0.10680 -0.81429 0.10442 0.00023 -0.74073 18 2PX 0.49879 0.31490 0.14346 0.00000 0.11787 19 2PY -0.64699 -0.37932 -0.02590 -0.00006 0.20763 20 2PZ 0.00008 -0.00002 -0.00003 -0.06156 0.00010 21 3S -1.94840 2.00619 -0.06466 0.00088 1.09757 22 3PX -2.48764 -0.81018 -0.22655 0.00139 -1.82342 23 3PY 3.20034 1.16222 0.01289 -0.00095 0.41620 24 3PZ 0.00042 -0.00006 0.00001 0.39229 0.00047 25 4XX 0.03335 0.00303 0.09671 0.00017 -0.16970 26 4YY -0.09948 -0.00812 0.01145 0.00004 -0.02001 27 4ZZ 0.00648 -0.06162 -0.04243 -0.00005 0.01444 28 4XY -0.05731 -0.14856 -0.01335 -0.00004 0.07637 29 4XZ -0.00001 -0.00002 -0.00001 0.00115 -0.00004 30 4YZ -0.00002 0.00003 0.00000 0.01312 0.00011 31 3 C 1S 0.00004 -0.00671 -0.01489 0.00000 0.00002 32 2S -0.00011 -0.00836 -1.22559 -0.00006 0.00030 33 2PX -0.00010 -0.02184 -0.43322 -0.00002 0.00003 34 2PY -0.05612 -0.00004 0.00005 0.00022 -0.16214 35 2PZ -0.00018 0.00022 -0.00009 -0.00004 -0.00024 36 3S 0.00015 -0.13176 3.15255 0.00013 -0.00071 37 3PX 0.00034 0.16935 0.38928 0.00007 0.00006 38 3PY 0.10482 0.00004 -0.00001 -0.00070 0.59469 39 3PZ 0.00086 -0.00050 0.00011 0.00007 0.00088 40 4XX 0.00003 0.04510 -0.05574 -0.00001 0.00004 41 4YY -0.00002 -0.04897 -0.07337 -0.00001 0.00002 42 4ZZ 0.00007 -0.03036 0.05590 0.00001 0.00000 43 4XY 0.02169 0.00001 -0.00003 0.00003 -0.01843 44 4XZ -0.00008 0.00002 -0.00008 -0.00003 -0.00002 45 4YZ -0.00001 0.00000 0.00000 -0.14599 -0.00016 46 4 H 1S -0.21523 0.36298 0.09729 -0.00047 0.59688 47 2S 2.36448 -1.82199 -0.22393 -0.00024 0.79411 48 3PX 0.06183 -0.07053 -0.01513 0.00003 -0.01114 49 3PY 0.05575 -0.06324 -0.00679 0.00001 -0.02646 50 3PZ 0.00000 0.00004 -0.00001 -0.02685 0.00004 51 5 H 1S 0.21497 0.36277 0.09707 0.00046 -0.59719 52 2S -2.36387 -1.82328 -0.22423 0.00048 -0.79359 53 3PX -0.06175 -0.07054 -0.01511 -0.00003 0.01119 54 3PY 0.05575 0.06330 0.00679 0.00002 -0.02651 55 3PZ 0.00002 0.00001 0.00000 0.02683 0.00007 56 6 H 1S 0.00055 -0.01346 0.29939 -0.00005 0.00011 57 2S -0.00015 -0.00260 -1.20078 0.00005 0.00060 58 3PX 0.00005 0.01583 0.00234 0.00001 0.00002 59 3PY 0.00337 0.00000 -0.00001 0.09513 0.00287 60 3PZ 0.00000 0.01046 -0.06239 -0.00001 0.00004 61 7 H 1S -0.00004 -0.01344 0.29923 0.00007 -0.00004 62 2S -0.00052 -0.00197 -1.20056 -0.00020 -0.00025 63 3PX -0.00001 0.01585 0.00229 -0.00002 -0.00001 64 3PY 0.00336 0.00000 -0.00001 -0.09516 0.00270 65 3PZ 0.00004 -0.01049 0.06238 0.00000 0.00002 66 8 O 1S 0.00539 -0.01086 0.00376 -0.00001 0.00970 67 2S 0.07105 -0.00246 -0.27046 0.00026 -0.14625 68 2PX -0.02648 0.00784 -0.16864 0.00026 -0.17909 69 2PY 0.02365 -0.09609 0.29593 -0.00015 0.05203 70 2PZ -0.00012 0.00007 -0.00004 -0.64490 -0.00044 71 3S -0.69787 0.09614 0.18620 -0.00009 -0.07223 72 3PX 0.15086 0.03729 0.05920 -0.00070 0.54301 73 3PY -0.29543 0.37264 -0.49067 0.00039 -0.24215 74 3PZ 0.00013 -0.00007 0.00001 0.81025 0.00060 75 4XX 0.02315 -0.05708 -0.10416 0.00011 -0.08130 76 4YY -0.02515 0.05694 -0.09468 0.00004 0.01222 77 4ZZ 0.03970 -0.00517 -0.08447 0.00009 -0.05329 78 4XY 0.06011 -0.01663 -0.06324 0.00001 -0.05150 79 4XZ 0.00002 0.00001 0.00000 0.05991 0.00011 80 4YZ 0.00001 -0.00001 0.00000 0.00142 -0.00001 81 9 O 1S -0.00538 -0.01087 0.00375 0.00001 -0.00970 82 2S -0.07075 -0.00250 -0.27043 -0.00028 0.14628 83 2PX 0.02672 0.00790 -0.16858 -0.00032 0.17935 84 2PY 0.02364 0.09613 -0.29589 -0.00010 0.05197 85 2PZ -0.00022 0.00016 -0.00010 0.64474 0.00042 86 3S 0.69694 0.09654 0.18638 0.00014 0.07202 87 3PX -0.15100 0.03713 0.05891 0.00077 -0.54318 88 3PY -0.29530 -0.37291 0.49053 0.00034 -0.24207 89 3PZ 0.00016 -0.00009 0.00006 -0.81000 -0.00062 90 4XX -0.02308 -0.05709 -0.10410 -0.00011 0.08126 91 4YY 0.02522 0.05692 -0.09467 -0.00006 -0.01217 92 4ZZ -0.03957 -0.00518 -0.08447 -0.00010 0.05330 93 4XY 0.06008 0.01666 0.06324 0.00002 -0.05156 94 4XZ 0.00002 0.00001 -0.00001 -0.05991 -0.00004 95 4YZ -0.00001 -0.00001 -0.00001 0.00142 0.00004 46 47 48 49 50 V V V V V Eigenvalues -- 1.02186 1.04579 1.06752 1.12850 1.20102 1 1 C 1S -0.00769 -0.02738 0.00000 -0.00018 0.01366 2 2S -0.83951 -0.86386 -0.00018 0.14895 0.26802 3 2PX 0.20444 -0.09038 0.00013 -0.05208 -0.07857 4 2PY -0.29048 -0.02490 -0.00023 -0.05678 0.14750 5 2PZ 0.00004 0.00016 0.01012 0.00002 -0.00010 6 3S 4.34655 4.08892 0.00157 -1.05830 -0.69456 7 3PX 0.22643 1.95885 -0.00001 -0.32158 -0.79455 8 3PY 2.30500 1.80439 0.00156 0.59473 -0.41205 9 3PZ -0.00007 -0.00033 0.13240 -0.00023 0.00025 10 4XX 0.01598 -0.05626 0.00005 0.01417 -0.04938 11 4YY 0.05565 0.04310 0.00002 0.02197 0.08466 12 4ZZ -0.06766 -0.02075 -0.00005 -0.06194 -0.07377 13 4XY 0.01017 0.04358 0.00005 0.13157 0.02603 14 4XZ -0.00002 -0.00015 -0.08620 0.00005 0.00014 15 4YZ -0.00007 -0.00009 0.12238 -0.00012 0.00025 16 2 C 1S 0.00768 0.02737 0.00001 -0.00019 0.01367 17 2S 0.83943 0.86401 0.00073 0.14893 0.26833 18 2PX -0.20441 0.09035 -0.00001 -0.05215 -0.07872 19 2PY -0.29046 -0.02503 -0.00013 0.05671 -0.14747 20 2PZ 0.00003 0.00008 0.01009 -0.00002 -0.00002 21 3S -4.34603 -4.08876 -0.00313 -1.05719 -0.69590 22 3PX -0.22620 -1.95870 -0.00038 -0.32046 -0.79391 23 3PY 2.30518 1.80499 0.00080 -0.59539 0.41266 24 3PZ 0.00036 0.00042 0.13254 0.00013 0.00003 25 4XX -0.01598 0.05629 0.00000 0.01416 -0.04937 26 4YY -0.05568 -0.04311 0.00002 0.02201 0.08465 27 4ZZ 0.06770 0.02074 -0.00001 -0.06194 -0.07377 28 4XY 0.01025 0.04354 -0.00007 -0.13158 -0.02599 29 4XZ 0.00001 -0.00010 -0.08625 0.00005 0.00012 30 4YZ 0.00007 0.00006 -0.12238 0.00016 -0.00017 31 3 C 1S 0.00002 0.00002 0.00002 0.02331 -0.09413 32 2S 0.00021 0.00022 0.00053 0.42016 -1.53549 33 2PX -0.00005 0.00003 0.00002 0.07746 0.14513 34 2PY -0.22718 0.06948 -0.00008 -0.00001 0.00004 35 2PZ -0.00004 -0.00022 -0.10980 0.00003 0.00001 36 3S -0.00044 -0.00036 -0.00062 -0.36786 3.80501 37 3PX 0.00007 -0.00002 -0.00065 -0.30319 -0.22100 38 3PY 0.86634 0.32968 0.00056 -0.00018 -0.00007 39 3PZ -0.00015 0.00077 1.08483 -0.00074 0.00029 40 4XX 0.00000 0.00005 0.00020 0.32224 -0.06178 41 4YY 0.00002 0.00004 0.00010 -0.03170 -0.06033 42 4ZZ 0.00003 -0.00003 -0.00014 -0.13537 -0.06184 43 4XY 0.05142 -0.09946 -0.00001 -0.00001 -0.00001 44 4XZ 0.00006 -0.00001 -0.14692 0.00027 -0.00002 45 4YZ -0.00010 -0.00014 0.00004 -0.00001 0.00004 46 4 H 1S 0.11405 0.42032 0.00005 0.07152 -0.21496 47 2S 0.04575 0.40524 0.00025 0.17478 -0.25068 48 3PX -0.04293 -0.02878 -0.00005 0.00708 0.02730 49 3PY 0.00439 -0.03996 0.00005 0.01893 -0.00205 50 3PZ 0.00004 0.00011 -0.00130 -0.00001 -0.00014 51 5 H 1S -0.11408 -0.42034 0.00010 0.07184 -0.21493 52 2S -0.04598 -0.40546 0.00004 0.17523 -0.25034 53 3PX 0.04292 0.02880 0.00003 0.00710 0.02735 54 3PY 0.00440 -0.03997 0.00001 -0.01889 0.00206 55 3PZ 0.00004 0.00006 -0.00131 0.00002 -0.00009 56 6 H 1S 0.00000 0.00008 0.24371 -0.05321 -0.34168 57 2S 0.00016 0.00051 0.22907 0.31449 -0.62025 58 3PX 0.00000 0.00003 0.01221 0.06759 -0.00088 59 3PY 0.02249 -0.02054 0.00001 0.00001 -0.00002 60 3PZ -0.00001 0.00004 0.02768 0.05212 0.00232 61 7 H 1S 0.00017 -0.00006 -0.24372 -0.05284 -0.34187 62 2S 0.00000 -0.00027 -0.22836 0.31467 -0.62042 63 3PX -0.00001 -0.00001 -0.01217 0.06765 -0.00090 64 3PY 0.02238 -0.02061 0.00001 0.00000 0.00002 65 3PZ 0.00000 0.00002 0.02763 -0.05210 -0.00230 66 8 O 1S -0.00500 0.00539 -0.00001 -0.02513 -0.01140 67 2S -0.47858 0.11545 -0.00049 -0.45442 -0.22976 68 2PX -0.20998 -0.09313 -0.00003 0.36516 0.29468 69 2PY 0.31005 -0.39573 0.00037 0.28839 -0.24201 70 2PZ -0.00056 -0.00008 0.57560 -0.00032 0.00006 71 3S 0.79528 -1.07117 0.00111 1.29563 0.31617 72 3PX 0.58905 0.61689 0.00012 -0.90601 -1.01377 73 3PY -0.62085 0.39885 -0.00066 -0.46323 0.34352 74 3PZ 0.00081 0.00011 -0.94731 0.00058 -0.00021 75 4XX -0.20119 -0.02754 -0.00020 -0.25171 -0.06926 76 4YY -0.12937 -0.05137 -0.00010 0.02660 -0.14555 77 4ZZ -0.11882 0.17679 -0.00017 -0.20042 0.04328 78 4XY 0.00752 0.03246 -0.00002 -0.03245 -0.00377 79 4XZ 0.00002 0.00009 0.09269 -0.00008 -0.00003 80 4YZ -0.00005 -0.00002 0.09876 -0.00009 0.00002 81 9 O 1S 0.00501 -0.00540 0.00000 -0.02513 -0.01140 82 2S 0.47874 -0.11557 -0.00008 -0.45447 -0.22974 83 2PX 0.21009 0.09327 0.00037 0.36497 0.29487 84 2PY 0.30995 -0.39588 -0.00015 -0.28823 0.24203 85 2PZ -0.00004 -0.00009 0.57577 -0.00028 0.00007 86 3S -0.79568 1.07130 0.00041 1.29530 0.31595 87 3PX -0.58902 -0.61719 -0.00088 -0.90541 -1.01398 88 3PY -0.62066 0.39915 0.00022 0.46316 -0.34352 89 3PZ 0.00008 0.00009 -0.94761 0.00054 -0.00016 90 4XX 0.20126 0.02748 -0.00001 -0.25178 -0.06928 91 4YY 0.12940 0.05135 0.00003 0.02652 -0.14557 92 4ZZ 0.11887 -0.17683 -0.00010 -0.20037 0.04332 93 4XY 0.00746 0.03246 0.00001 0.03252 0.00373 94 4XZ -0.00007 -0.00002 0.09269 -0.00010 0.00000 95 4YZ 0.00008 0.00005 -0.09879 0.00008 -0.00004 51 52 53 54 55 V V V V V Eigenvalues -- 1.32646 1.34756 1.35801 1.41146 1.52747 1 1 C 1S 0.00006 -0.00017 -0.01778 0.00000 0.00260 2 2S 0.00024 -0.00092 -0.08186 -0.00001 -0.16633 3 2PX 0.00019 -0.00062 -0.08061 -0.00003 0.03174 4 2PY -0.00017 0.00060 0.04772 0.00002 -0.17485 5 2PZ -0.02583 0.14784 -0.00139 -0.01461 0.00028 6 3S -0.00126 0.00627 0.60928 -0.00044 -0.81810 7 3PX 0.00118 -0.00237 -0.16725 -0.00012 0.35562 8 3PY -0.00602 0.01780 1.95373 0.00004 1.21263 9 3PZ -0.17384 -0.09320 0.00026 -0.05861 -0.00128 10 4XX 0.00040 -0.00111 -0.10194 0.00002 -0.18748 11 4YY -0.00011 0.00048 0.03740 -0.00007 0.06942 12 4ZZ -0.00008 0.00014 0.01661 0.00006 0.07965 13 4XY -0.00026 0.00073 0.10044 0.00011 -0.09053 14 4XZ 0.18482 -0.30472 0.00346 -0.34946 -0.00100 15 4YZ -0.02382 -0.42284 0.00377 0.30619 -0.00015 16 2 C 1S -0.00005 0.00019 0.01777 0.00000 0.00257 17 2S -0.00011 0.00111 0.08187 -0.00011 -0.16675 18 2PX -0.00021 0.00062 0.08058 -0.00009 0.03180 19 2PY -0.00018 0.00048 0.04760 0.00004 0.17487 20 2PZ 0.02602 0.14780 -0.00125 -0.01466 -0.00034 21 3S 0.00132 -0.00751 -0.60923 0.00006 -0.81471 22 3PX -0.00117 0.00151 0.16742 0.00017 0.35542 23 3PY -0.00589 0.01768 1.95401 -0.00034 -1.21530 24 3PZ 0.17373 -0.09342 0.00151 -0.05844 0.00112 25 4XX -0.00037 0.00082 0.10194 -0.00013 -0.18755 26 4YY 0.00009 -0.00036 -0.03744 0.00005 0.06950 27 4ZZ 0.00010 -0.00006 -0.01655 0.00007 0.07968 28 4XY -0.00039 0.00096 0.10044 -0.00004 0.09053 29 4XZ -0.18518 -0.30441 0.00214 -0.34942 0.00136 30 4YZ -0.02316 0.42291 -0.00398 -0.30620 -0.00035 31 3 C 1S 0.00001 -0.00004 -0.00001 0.00001 -0.03488 32 2S 0.00014 -0.00069 -0.00016 0.00000 -0.46423 33 2PX 0.00000 0.00007 -0.00003 0.00002 -0.25477 34 2PY 0.00064 -0.00176 -0.18183 -0.00008 0.00014 35 2PZ -0.00013 -0.15419 0.00135 -0.01622 -0.00002 36 3S -0.00047 0.00180 0.00018 -0.00004 3.01445 37 3PX 0.00002 -0.00025 0.00002 0.00004 -0.33469 38 3PY 0.00387 -0.01034 -1.03874 -0.00041 0.00025 39 3PZ 0.00053 0.63765 -0.00537 -0.25463 -0.00055 40 4XX 0.00001 -0.00022 -0.00007 -0.00015 -0.25443 41 4YY 0.00000 0.00012 0.00003 0.00010 0.36513 42 4ZZ -0.00001 0.00004 0.00002 0.00006 -0.02993 43 4XY -0.00076 0.00169 0.17392 0.00005 -0.00004 44 4XZ 0.00010 -0.01850 0.00011 0.14068 -0.00005 45 4YZ 0.54932 -0.00036 0.00198 0.00006 0.00080 46 4 H 1S -0.00099 0.00267 0.31117 0.00003 0.51161 47 2S -0.00125 0.00379 0.47459 -0.00002 0.49603 48 3PX 0.00009 -0.00023 -0.03662 -0.00007 -0.02114 49 3PY -0.00006 0.00012 0.01210 0.00006 -0.03789 50 3PZ -0.09455 0.23467 -0.00247 -0.01213 0.00042 51 5 H 1S 0.00088 -0.00258 -0.31123 0.00005 0.51164 52 2S 0.00128 -0.00394 -0.47481 0.00018 0.49657 53 3PX -0.00009 0.00034 0.03657 0.00002 -0.02110 54 3PY -0.00004 0.00011 0.01206 0.00001 0.03790 55 3PZ 0.09484 0.23454 -0.00182 -0.01221 -0.00054 56 6 H 1S 0.00006 0.04089 -0.00033 -0.05131 -0.18418 57 2S 0.00036 0.33118 -0.00296 0.00697 -0.39279 58 3PX -0.00001 0.04111 -0.00038 -0.00843 -0.02071 59 3PY -0.17900 -0.00008 -0.02447 -0.00003 -0.00031 60 3PZ 0.00003 0.03413 -0.00031 -0.02117 -0.04111 61 7 H 1S 0.00003 -0.04121 0.00030 0.05138 -0.18403 62 2S -0.00022 -0.33177 0.00279 -0.00694 -0.39246 63 3PX 0.00001 -0.04123 0.00036 0.00840 -0.02066 64 3PY 0.17914 -0.00031 -0.02320 0.00000 0.00031 65 3PZ 0.00003 0.03416 -0.00028 -0.02113 0.04104 66 8 O 1S 0.00002 -0.00006 -0.01064 0.00001 0.04216 67 2S 0.00093 -0.00244 -0.33069 0.00014 0.44830 68 2PX -0.00201 0.00531 0.54522 0.00015 0.19596 69 2PY -0.00029 0.00076 0.06015 0.00009 0.22973 70 2PZ -0.16723 0.03768 -0.00076 -0.12207 -0.00018 71 3S -0.00182 0.00440 0.64832 -0.00031 -1.50423 72 3PX 0.00604 -0.01616 -1.66335 -0.00051 -0.91078 73 3PY 0.00148 -0.00405 -0.38293 -0.00027 -1.05853 74 3PZ 0.31183 -0.10461 0.00167 0.37347 0.00086 75 4XX 0.00069 -0.00171 -0.22816 0.00003 0.28780 76 4YY 0.00002 -0.00008 -0.01358 0.00012 -0.03339 77 4ZZ -0.00005 0.00007 -0.00101 -0.00003 0.14832 78 4XY -0.00026 0.00095 0.08567 0.00003 0.23773 79 4XZ -0.29144 0.07020 -0.00170 0.29981 0.00063 80 4YZ -0.16869 -0.09057 0.00029 -0.22567 -0.00106 81 9 O 1S -0.00003 0.00004 0.01064 -0.00002 0.04218 82 2S -0.00094 0.00192 0.33055 -0.00030 0.44862 83 2PX 0.00191 -0.00493 -0.54517 -0.00004 0.19597 84 2PY -0.00029 0.00088 0.06019 0.00004 -0.22985 85 2PZ 0.16723 0.03747 0.00026 -0.12208 0.00006 86 3S 0.00205 -0.00332 -0.64796 0.00076 -1.50519 87 3PX -0.00577 0.01480 1.66315 0.00010 -0.91105 88 3PY 0.00138 -0.00427 -0.38321 -0.00016 1.05927 89 3PZ -0.31196 -0.10424 -0.00025 0.37338 -0.00072 90 4XX -0.00069 0.00169 0.22825 0.00000 0.28770 91 4YY 0.00002 -0.00040 0.01345 -0.00015 -0.03316 92 4ZZ -0.00003 0.00003 0.00103 -0.00011 0.14837 93 4XY -0.00019 0.00080 0.08556 0.00001 -0.23779 94 4XZ 0.29146 0.06985 0.00035 0.29984 -0.00067 95 4YZ -0.16855 0.09079 -0.00148 0.22554 -0.00127 56 57 58 59 60 V V V V V Eigenvalues -- 1.53958 1.66777 1.70333 1.78408 1.86508 1 1 C 1S -0.00002 0.03804 -0.00668 -0.00281 0.00901 2 2S 0.00023 0.64354 -0.04583 0.05186 0.26931 3 2PX -0.00007 -0.00002 0.10515 -0.13136 0.12141 4 2PY 0.00057 0.06862 -0.07204 0.14952 -0.02622 5 2PZ 0.09854 0.00005 0.00002 0.00005 -0.00002 6 3S 0.00507 -5.29986 0.64679 0.16502 -0.25795 7 3PX 0.00004 -2.52739 0.10301 0.06855 -0.34249 8 3PY -0.00239 -2.88328 -0.23250 -0.32602 0.00182 9 3PZ -0.25549 0.00006 0.00007 0.00010 -0.00012 10 4XX 0.00054 0.00542 0.07349 0.26059 -0.34850 11 4YY -0.00022 -0.04374 0.10296 -0.24593 0.06268 12 4ZZ -0.00017 -0.08031 -0.23122 0.00394 0.27613 13 4XY 0.00016 -0.08827 -0.09428 0.35664 0.29043 14 4XZ -0.38011 -0.00047 -0.00016 -0.00008 -0.00008 15 4YZ -0.04594 -0.00031 -0.00004 -0.00009 -0.00014 16 2 C 1S 0.00001 -0.03805 -0.00662 -0.00281 0.00901 17 2S 0.00088 -0.64364 -0.04491 0.05169 0.26980 18 2PX -0.00005 0.00024 0.10515 -0.13143 0.12164 19 2PY -0.00057 0.06879 0.07180 -0.14930 0.02628 20 2PZ -0.09852 0.00003 0.00004 0.00000 0.00000 21 3S 0.00001 5.30004 0.63864 0.16489 -0.26009 22 3PX -0.00225 2.52671 0.09911 0.06956 -0.34287 23 3PY 0.00526 -2.88354 0.23734 0.32650 -0.00007 24 3PZ 0.25547 -0.00063 -0.00021 -0.00011 0.00005 25 4XX 0.00069 -0.00536 0.07351 0.26076 -0.34868 26 4YY -0.00026 0.04398 0.10290 -0.24611 0.06271 27 4ZZ -0.00036 0.07993 -0.23134 0.00390 0.27628 28 4XY -0.00017 -0.08813 0.09460 -0.35697 -0.29040 29 4XZ 0.38022 -0.00010 -0.00017 0.00001 -0.00003 30 4YZ -0.04591 0.00028 0.00007 0.00017 -0.00010 31 3 C 1S 0.00011 -0.00003 -0.05611 -0.02036 -0.04061 32 2S 0.00151 -0.00054 -0.83533 -0.24629 -0.29876 33 2PX 0.00078 0.00013 0.03306 -0.06929 -0.07781 34 2PY -0.00013 0.33053 -0.00022 0.00016 -0.00024 35 2PZ -0.00002 0.00003 0.00000 0.00001 -0.00003 36 3S -0.00961 0.00184 2.92698 1.23224 1.38482 37 3PX 0.00111 -0.00087 -1.08188 -0.04256 -0.10441 38 3PY -0.00015 0.61455 -0.00048 0.00003 0.00023 39 3PZ 0.00013 -0.00021 -0.00007 -0.00061 -0.00057 40 4XX 0.00084 0.00036 0.34233 -0.32603 -0.01249 41 4YY -0.00119 -0.00014 -0.03342 0.36128 -0.25716 42 4ZZ 0.00010 -0.00024 -0.28218 -0.02894 0.21742 43 4XY -0.00007 -0.08532 0.00010 0.00018 -0.00056 44 4XZ 0.00001 0.00009 0.00010 -0.00025 -0.00029 45 4YZ 0.24397 -0.00009 0.00001 -0.00005 -0.00006 46 4 H 1S -0.00142 -0.21608 -0.09904 -0.30319 -0.14746 47 2S -0.00108 -1.00679 -0.15947 0.00774 0.00268 48 3PX 0.00007 -0.00678 0.10518 -0.13221 0.15473 49 3PY 0.00015 0.06894 -0.08473 0.22675 -0.03728 50 3PZ 0.14989 0.00008 0.00005 0.00008 0.00022 51 5 H 1S -0.00167 0.21591 -0.09933 -0.30317 -0.14765 52 2S -0.00205 1.00665 -0.16129 0.00776 0.00241 53 3PX 0.00006 0.00700 0.10520 -0.13238 0.15478 54 3PY -0.00014 0.06909 0.08459 -0.22674 0.03720 55 3PZ -0.14985 0.00006 0.00007 0.00006 -0.00002 56 6 H 1S 0.00058 -0.00008 -0.14799 -0.07017 -0.28477 57 2S 0.00130 -0.00012 -0.20609 -0.17321 -0.09487 58 3PX 0.00007 0.00001 0.02335 -0.08232 -0.14479 59 3PY -0.09519 0.01157 -0.00005 0.00007 0.00002 60 3PZ 0.00015 -0.00002 -0.00233 -0.06841 0.01245 61 7 H 1S 0.00059 -0.00008 -0.14795 -0.06974 -0.28424 62 2S 0.00117 0.00002 -0.20634 -0.17287 -0.09470 63 3PX 0.00009 0.00003 0.02326 -0.08203 -0.14433 64 3PY 0.09523 0.01136 -0.00001 0.00001 -0.00015 65 3PZ -0.00013 -0.00004 0.00245 0.06825 -0.01262 66 8 O 1S -0.00010 -0.07170 0.05700 0.01402 -0.02056 67 2S -0.00100 -1.14253 0.77706 0.25844 0.45381 68 2PX -0.00055 -0.02578 -0.03419 0.04409 -0.14610 69 2PY -0.00059 -0.21290 0.01195 0.01538 0.16296 70 2PZ -0.02410 0.00006 0.00002 -0.00005 -0.00007 71 3S 0.00330 3.73278 -2.60938 -0.79828 -0.54530 72 3PX 0.00301 -0.32505 0.11865 -0.29377 -0.12525 73 3PY 0.00286 1.10724 -0.68707 -0.21647 -0.25790 74 3PZ 0.21261 0.00004 -0.00010 0.00010 0.00020 75 4XX -0.00072 -0.26536 0.29394 0.14166 -0.17840 76 4YY 0.00024 -0.57202 0.45721 0.14373 0.18019 77 4ZZ -0.00044 0.00783 -0.21713 -0.13659 0.13528 78 4XY -0.00072 0.03938 -0.08642 0.04502 -0.03602 79 4XZ 0.23148 0.00019 0.00009 0.00017 0.00016 80 4YZ -0.37593 -0.00043 -0.00003 0.00022 0.00026 81 9 O 1S -0.00016 0.07175 0.05689 0.01404 -0.02052 82 2S -0.00191 1.14328 0.77554 0.25877 0.45360 83 2PX -0.00061 0.02564 -0.03426 0.04429 -0.14655 84 2PY 0.00087 -0.21279 -0.01173 -0.01544 -0.16246 85 2PZ 0.02413 0.00000 -0.00001 -0.00011 -0.00007 86 3S 0.00636 -3.73521 -2.60417 -0.79945 -0.54544 87 3PX 0.00272 0.32539 0.11842 -0.29384 -0.12466 88 3PY -0.00389 1.10764 0.68549 0.21668 0.25735 89 3PZ -0.21271 -0.00016 -0.00011 0.00019 0.00026 90 4XX -0.00117 0.26558 0.29383 0.14159 -0.17861 91 4YY -0.00013 0.57263 0.45618 0.14396 0.18064 92 4ZZ -0.00035 -0.00818 -0.21710 -0.13654 0.13510 93 4XY 0.00076 0.03968 0.08635 -0.04475 0.03581 94 4XZ -0.23166 0.00003 -0.00004 0.00006 0.00022 95 4YZ -0.37595 -0.00019 -0.00005 -0.00042 -0.00046 61 62 63 64 65 V V V V V Eigenvalues -- 1.88393 1.89540 1.90756 1.91658 1.93440 1 1 C 1S -0.01504 -0.00489 0.00001 -0.00001 0.00445 2 2S 0.00219 -0.15558 0.00034 -0.00007 0.11710 3 2PX -0.03116 -0.11312 0.00024 -0.00018 0.10348 4 2PY 0.23353 0.08557 -0.00031 -0.00008 0.11328 5 2PZ 0.00001 0.00007 0.04292 0.01861 0.00001 6 3S 1.72115 1.21846 -0.00395 0.00098 0.17597 7 3PX 0.78765 0.71911 -0.00196 0.00021 0.14138 8 3PY 1.32833 0.95167 -0.00275 0.00135 -0.24417 9 3PZ -0.00016 0.00019 0.14357 0.05284 -0.00008 10 4XX -0.12854 0.04263 -0.00010 -0.00064 0.22959 11 4YY 0.18722 -0.00246 -0.00001 0.00051 -0.25867 12 4ZZ 0.04993 -0.03246 -0.00003 -0.00008 0.13934 13 4XY -0.16736 -0.10960 0.00040 0.00092 -0.27568 14 4XZ 0.00010 0.00004 -0.03195 0.07826 0.00010 15 4YZ 0.00021 0.00058 0.24539 -0.01588 -0.00004 16 2 C 1S 0.01504 0.00487 -0.00003 0.00001 0.00444 17 2S -0.00201 0.15562 -0.00053 0.00023 0.11658 18 2PX 0.03133 0.11329 -0.00023 -0.00004 0.10323 19 2PY 0.23360 0.08512 -0.00013 0.00028 -0.11351 20 2PZ -0.00001 -0.00010 -0.04281 0.01881 0.00004 21 3S -1.72079 -1.21680 0.00410 -0.00193 0.17922 22 3PX -0.78779 -0.71802 0.00213 -0.00127 0.14256 23 3PY 1.32876 0.95311 -0.00311 0.00070 0.24174 24 3PZ 0.00033 -0.00011 -0.14335 0.05358 0.00019 25 4XX 0.12791 -0.04151 -0.00009 -0.00066 0.22971 26 4YY -0.18686 0.00170 0.00013 0.00041 -0.25861 27 4ZZ -0.04974 0.03231 0.00000 -0.00003 0.13927 28 4XY -0.16744 -0.10849 0.00016 -0.00105 0.27575 29 4XZ 0.00005 0.00003 0.03245 0.07816 0.00005 30 4YZ -0.00019 0.00036 0.24552 0.01471 -0.00015 31 3 C 1S 0.00001 -0.00006 0.00000 0.00004 -0.04172 32 2S -0.00021 0.00002 0.00010 -0.00037 -0.01683 33 2PX 0.00012 -0.00029 -0.00005 0.00038 -0.23644 34 2PY 0.16001 -0.24946 0.00065 -0.00006 0.00038 35 2PZ -0.00001 0.00000 -0.00006 -0.00672 -0.00007 36 3S 0.00003 0.00130 -0.00006 -0.00040 1.16818 37 3PX -0.00025 -0.00018 0.00020 -0.00070 0.08664 38 3PY -0.40769 0.37474 -0.00064 -0.00003 -0.00079 39 3PZ -0.00025 -0.00034 0.00234 0.90434 0.00190 40 4XX 0.00031 0.00002 -0.00013 -0.00031 -0.00557 41 4YY -0.00018 -0.00025 0.00000 0.00083 -0.39139 42 4ZZ -0.00005 0.00013 0.00011 -0.00042 0.32699 43 4XY 0.40227 -0.58972 0.00121 -0.00010 0.00088 44 4XZ -0.00009 -0.00013 0.00095 0.28061 0.00049 45 4YZ 0.00015 0.00032 0.21430 -0.00049 0.00005 46 4 H 1S 0.30073 0.21252 -0.00059 -0.00047 0.20361 47 2S 0.36612 0.30935 -0.00081 0.00069 -0.19200 48 3PX -0.09677 -0.11253 0.00024 0.00024 -0.18018 49 3PY -0.07041 0.02701 0.00002 0.00007 0.02419 50 3PZ 0.00007 -0.00016 -0.10176 -0.09925 -0.00003 51 5 H 1S -0.30079 -0.21200 0.00050 -0.00083 0.20405 52 2S -0.36643 -0.31013 0.00102 0.00006 -0.19153 53 3PX 0.09688 0.11179 -0.00018 0.00044 -0.18042 54 3PY -0.07035 0.02669 0.00000 -0.00010 -0.02412 55 3PZ -0.00008 0.00019 0.10148 -0.09978 -0.00027 56 6 H 1S -0.00009 -0.00044 0.00102 0.39107 -0.33788 57 2S -0.00004 -0.00008 0.00040 0.16308 -0.05379 58 3PX -0.00002 -0.00020 0.00043 0.32735 -0.17939 59 3PY 0.20276 -0.05382 -0.41911 0.00085 0.00012 60 3PZ -0.00002 0.00007 -0.00003 0.07317 0.04934 61 7 H 1S 0.00016 -0.00011 -0.00113 -0.39016 -0.33955 62 2S 0.00004 0.00003 -0.00043 -0.16323 -0.05441 63 3PX 0.00016 0.00003 -0.00055 -0.32698 -0.18075 64 3PY 0.20270 -0.05201 0.41942 -0.00073 0.00027 65 3PZ -0.00001 -0.00010 -0.00003 0.07321 -0.04918 66 8 O 1S 0.02719 -0.01940 0.00002 -0.00004 0.02208 67 2S 0.11287 0.25286 -0.00071 0.00004 0.34007 68 2PX -0.08740 0.21685 -0.00049 -0.00061 0.26008 69 2PY 0.03222 0.31167 -0.00068 0.00012 0.08291 70 2PZ -0.00012 -0.00023 -0.07282 0.16229 0.00029 71 3S -0.80491 -0.35845 0.00146 0.00038 -1.01149 72 3PX 0.09720 -0.10047 0.00017 0.00027 -0.19847 73 3PY -0.35759 -0.44450 0.00117 -0.00009 -0.33110 74 3PZ 0.00024 0.00049 0.12290 -0.42167 -0.00078 75 4XX 0.38294 0.28605 -0.00072 0.00032 -0.00244 76 4YY -0.17649 -0.38937 0.00070 -0.00020 0.10457 77 4ZZ -0.07443 0.11660 -0.00012 -0.00020 0.07938 78 4XY 0.37653 0.00756 -0.00005 0.00066 -0.18796 79 4XZ 0.00007 0.00072 0.32315 -0.23618 -0.00069 80 4YZ 0.00035 0.00110 0.37134 -0.49109 -0.00087 81 9 O 1S -0.02720 0.01952 -0.00004 -0.00006 0.02201 82 2S -0.11267 -0.25214 0.00098 -0.00031 0.34065 83 2PX 0.08710 -0.21601 0.00039 -0.00078 0.26061 84 2PY 0.03212 0.31177 -0.00081 0.00015 -0.08384 85 2PZ 0.00000 0.00008 0.07357 0.16206 0.00039 86 3S 0.80463 0.35479 -0.00173 0.00161 -1.01164 87 3PX -0.09676 0.10031 -0.00010 0.00031 -0.19868 88 3PY -0.35756 -0.44368 0.00135 -0.00061 0.33221 89 3PZ 0.00008 -0.00010 -0.12491 -0.42130 -0.00103 90 4XX -0.38284 -0.28560 0.00062 -0.00022 -0.00182 91 4YY 0.17652 0.38946 -0.00061 0.00024 0.10363 92 4ZZ 0.07447 -0.11662 0.00022 -0.00026 0.07971 93 4XY 0.37650 0.00815 -0.00012 -0.00041 0.18810 94 4XZ 0.00010 -0.00054 -0.32390 -0.23477 -0.00053 95 4YZ -0.00001 0.00064 0.37333 0.48970 0.00121 66 67 68 69 70 V V V V V Eigenvalues -- 1.99000 2.03592 2.05385 2.07569 2.24722 1 1 C 1S -0.00001 -0.00015 0.03592 -0.02134 -0.00003 2 2S -0.00003 -0.00219 0.54415 -0.45840 -0.00021 3 2PX 0.00002 -0.00054 0.18365 -0.13241 -0.00008 4 2PY -0.00002 -0.00062 0.17209 -0.11372 0.00035 5 2PZ 0.04271 0.10287 0.00032 -0.00003 0.10534 6 3S 0.00103 0.00353 -0.25158 1.28041 0.00273 7 3PX 0.00033 0.00310 -0.44475 1.39778 0.00010 8 3PY 0.00067 0.00300 -0.56778 0.23490 0.00183 9 3PZ 0.00164 0.52523 0.00167 -0.00043 0.16606 10 4XX -0.00003 0.00065 -0.14920 0.46461 0.00004 11 4YY 0.00008 0.00061 -0.21895 -0.18431 0.00026 12 4ZZ -0.00004 -0.00159 0.49154 -0.39904 -0.00009 13 4XY -0.00005 0.00008 -0.03850 -0.01112 -0.00020 14 4XZ 0.10103 0.07109 0.00028 -0.00004 0.39806 15 4YZ -0.08518 0.41092 0.00133 -0.00030 -0.25786 16 2 C 1S 0.00001 -0.00009 0.03595 0.02126 0.00006 17 2S 0.00015 -0.00135 0.54505 0.45750 0.00041 18 2PX 0.00007 -0.00038 0.18392 0.13207 0.00006 19 2PY 0.00004 0.00063 -0.17238 -0.11347 0.00020 20 2PZ 0.04278 -0.10286 -0.00037 0.00006 0.10533 21 3S -0.00087 -0.00136 -0.25356 -1.27961 -0.00331 22 3PX -0.00034 0.00004 -0.44649 -1.39666 -0.00055 23 3PY 0.00081 -0.00062 0.56794 0.23435 0.00198 24 3PZ 0.00199 -0.52517 -0.00171 0.00052 0.16616 25 4XX 0.00015 0.00022 -0.15007 -0.46439 0.00020 26 4YY -0.00003 0.00061 -0.21861 0.18468 -0.00056 27 4ZZ -0.00020 -0.00119 0.49230 0.39810 0.00044 28 4XY 0.00003 0.00003 0.03839 -0.01120 0.00005 29 4XZ 0.10107 -0.07089 -0.00016 0.00029 0.39833 30 4YZ 0.08477 0.41090 0.00130 -0.00013 0.25780 31 3 C 1S -0.00002 0.00013 -0.04934 0.00006 -0.00001 32 2S -0.00013 0.00227 -0.73897 0.00069 0.00000 33 2PX 0.00005 -0.00040 0.07981 0.00001 -0.00005 34 2PY -0.00006 -0.00006 0.00008 0.03622 -0.00004 35 2PZ -0.18925 -0.00004 -0.00002 -0.00006 0.06516 36 3S 0.00056 -0.00576 2.11305 -0.00240 0.00037 37 3PX -0.00056 0.00361 -1.20090 0.00123 0.00015 38 3PY -0.00002 -0.00020 0.00008 -0.17822 0.00009 39 3PZ 1.06356 0.00029 -0.00003 0.00021 -0.18787 40 4XX -0.00026 -0.00152 0.50633 -0.00049 -0.00014 41 4YY -0.00003 -0.00042 0.08455 -0.00001 0.00024 42 4ZZ 0.00030 0.00159 -0.48028 0.00044 -0.00010 43 4XY -0.00002 0.00003 0.00006 0.13467 -0.00006 44 4XZ 0.57769 0.00012 0.00045 0.00005 -0.01420 45 4YZ -0.00018 -0.06691 -0.00018 0.00010 0.00006 46 4 H 1S 0.00002 -0.00001 0.07617 -0.01211 0.00009 47 2S 0.00023 0.00158 -0.38464 0.35706 0.00019 48 3PX 0.00009 0.00030 -0.22267 -0.20465 0.00029 49 3PY -0.00009 -0.00024 0.09119 0.28272 -0.00047 50 3PZ 0.02550 -0.46746 -0.00123 0.00018 -0.20873 51 5 H 1S -0.00012 -0.00022 0.07632 0.01182 0.00010 52 2S -0.00024 0.00063 -0.38506 -0.35620 -0.00050 53 3PX 0.00005 0.00076 -0.22251 0.20518 -0.00015 54 3PY -0.00002 0.00040 -0.09067 0.28259 0.00000 55 3PZ 0.02522 0.46753 0.00161 -0.00035 -0.20877 56 6 H 1S 0.48752 -0.00020 0.05975 0.00005 -0.06770 57 2S 0.21845 0.00046 -0.14534 0.00021 -0.02399 58 3PX -0.24020 -0.00062 0.19683 -0.00022 0.03957 59 3PY 0.00025 0.14529 0.00035 0.08364 -0.00001 60 3PZ -0.40832 -0.00003 -0.00129 -0.00008 0.12867 61 7 H 1S -0.48762 -0.00045 0.05955 -0.00004 0.06768 62 2S -0.21849 0.00035 -0.14555 0.00005 0.02386 63 3PX 0.24044 -0.00070 0.19682 -0.00010 -0.03985 64 3PY -0.00028 -0.14512 -0.00040 0.08355 -0.00011 65 3PZ -0.40814 -0.00009 0.00141 -0.00002 0.12880 66 8 O 1S 0.00001 -0.00005 0.03342 0.03954 0.00000 67 2S 0.00025 0.00002 0.18234 0.00003 -0.00013 68 2PX -0.00001 0.00053 -0.12429 0.16143 0.00015 69 2PY 0.00005 0.00020 -0.04360 -0.17452 -0.00001 70 2PZ 0.08173 0.10970 0.00029 -0.00008 0.04440 71 3S -0.00080 0.00059 -0.96029 -1.07557 0.00020 72 3PX 0.00010 0.00036 -0.05587 0.15577 -0.00036 73 3PY -0.00030 0.00017 -0.26656 0.04361 -0.00012 74 3PZ -0.29917 -0.27155 -0.00081 0.00016 -0.18084 75 4XX 0.00001 0.00006 0.06587 0.23089 -0.00017 76 4YY 0.00009 -0.00006 0.06119 0.11010 0.00019 77 4ZZ 0.00003 -0.00034 0.10568 -0.22410 -0.00010 78 4XY -0.00006 -0.00012 0.05661 -0.04534 -0.00024 79 4XZ 0.09873 0.16364 0.00061 -0.00012 0.61226 80 4YZ 0.03814 -0.31079 -0.00076 0.00024 -0.15618 81 9 O 1S 0.00001 -0.00011 0.03335 -0.03962 0.00000 82 2S 0.00004 -0.00045 0.18254 -0.00042 -0.00006 83 2PX -0.00001 0.00032 -0.12456 -0.16132 0.00001 84 2PY 0.00006 -0.00023 0.04324 -0.17450 0.00006 85 2PZ 0.08173 -0.10958 -0.00033 0.00008 0.04443 86 3S -0.00020 0.00331 -0.95919 1.07742 0.00039 87 3PX 0.00010 0.00008 -0.05620 -0.15535 -0.00035 88 3PY -0.00005 -0.00073 0.26697 0.04290 -0.00027 89 3PZ -0.29920 0.27124 0.00078 -0.00012 -0.18092 90 4XX 0.00001 -0.00050 0.06562 -0.23105 -0.00009 91 4YY 0.00003 -0.00027 0.06080 -0.11015 0.00012 92 4ZZ 0.00000 0.00007 0.10618 0.22380 -0.00005 93 4XY 0.00006 0.00022 -0.05687 -0.04531 0.00026 94 4XZ 0.09912 -0.16357 -0.00044 0.00027 0.61240 95 4YZ -0.03846 -0.31054 -0.00097 0.00013 0.15622 71 72 73 74 75 V V V V V Eigenvalues -- 2.36389 2.38557 2.41051 2.43612 2.44794 1 1 C 1S 0.03782 -0.00002 0.05808 0.00914 0.00009 2 2S 0.00173 0.00011 0.39749 -0.00015 0.00040 3 2PX -0.22488 0.00010 0.19360 -0.12928 -0.00033 4 2PY 0.09511 -0.00038 -0.47527 -0.06798 -0.00072 5 2PZ -0.00014 -0.09767 0.00001 0.00011 -0.00506 6 3S -0.69159 -0.00205 -3.49397 -0.36865 -0.00468 7 3PX -0.44334 -0.00025 -0.20719 0.01191 0.00003 8 3PY 0.01062 -0.00183 -2.45604 -0.39419 -0.00397 9 3PZ -0.00004 -0.04987 -0.00015 -0.00050 0.12902 10 4XX 0.00879 0.00024 0.03296 -0.02141 0.00029 11 4YY -0.12242 -0.00005 -0.62779 0.02906 -0.00065 12 4ZZ 0.37272 -0.00053 0.53080 0.07661 0.00059 13 4XY -0.03756 -0.00016 0.10557 -0.18466 -0.00063 14 4XZ 0.00056 0.35102 -0.00022 -0.00235 0.54652 15 4YZ 0.00037 0.24139 0.00004 0.00156 -0.42970 16 2 C 1S 0.03769 -0.00010 -0.05816 -0.00917 -0.00010 17 2S 0.00069 -0.00035 -0.39702 -0.00005 -0.00025 18 2PX -0.22540 0.00039 -0.19284 0.12932 0.00042 19 2PY -0.09624 -0.00006 -0.47508 -0.06788 -0.00087 20 2PZ -0.00022 -0.09766 0.00005 0.00001 0.00485 21 3S -0.68306 0.00394 3.49517 0.36917 0.00488 22 3PX -0.44352 0.00166 0.20831 -0.01164 0.00024 23 3PY -0.01665 -0.00211 -2.45631 -0.39418 -0.00403 24 3PZ -0.00011 -0.04937 -0.00009 0.00051 -0.12912 25 4XX 0.00872 0.00003 -0.03279 0.02127 0.00001 26 4YY -0.12069 0.00044 0.62776 -0.02882 0.00045 27 4ZZ 0.37135 -0.00085 -0.53165 -0.07685 -0.00081 28 4XY 0.03797 -0.00038 0.10533 -0.18457 -0.00082 29 4XZ 0.00014 0.35251 0.00065 0.00184 -0.54542 30 4YZ -0.00062 -0.24019 0.00082 0.00190 -0.43023 31 3 C 1S 0.02434 -0.00002 -0.00008 0.00003 -0.00004 32 2S -0.14421 0.00044 0.00016 0.00028 0.00007 33 2PX 0.31956 -0.00049 -0.00063 0.00000 -0.00031 34 2PY 0.00001 0.00021 -0.02788 0.35540 0.00136 35 2PZ 0.00004 0.01224 0.00009 0.00000 -0.00001 36 3S -0.66269 0.00034 0.00221 -0.00083 0.00116 37 3PX 0.57583 -0.00047 -0.00132 0.00034 -0.00070 38 3PY 0.00018 0.00052 -0.07384 1.11644 0.00407 39 3PZ -0.00012 -0.37676 -0.00009 0.00023 -0.00091 40 4XX -0.31036 0.00021 0.00048 0.00007 0.00019 41 4YY 0.43581 -0.00062 -0.00046 -0.00015 -0.00019 42 4ZZ 0.00056 0.00017 -0.00022 0.00007 -0.00008 43 4XY 0.00015 0.00008 0.13649 0.02309 0.00035 44 4XZ 0.00008 0.15493 -0.00007 -0.00012 0.00030 45 4YZ -0.00011 0.00039 0.00025 0.00104 -0.27873 46 4 H 1S 0.09374 -0.00001 0.02896 0.05630 0.00021 47 2S -0.13811 -0.00047 -0.49395 -0.17861 -0.00118 48 3PX 0.15510 -0.00016 -0.38565 -0.17548 -0.00104 49 3PY -0.37189 0.00047 0.28002 -0.07091 -0.00004 50 3PZ 0.00097 0.66079 -0.00010 -0.00036 0.00621 51 5 H 1S 0.09368 -0.00020 -0.02913 -0.05631 -0.00028 52 2S -0.13709 0.00104 0.49484 0.17867 0.00133 53 3PX 0.15636 0.00010 0.38563 0.17528 0.00118 54 3PY 0.37272 -0.00056 0.27885 -0.07122 -0.00009 55 3PZ 0.00105 0.66060 -0.00022 -0.00042 -0.00431 56 6 H 1S 0.03984 0.00191 -0.00011 0.00004 -0.00005 57 2S -0.07203 -0.20694 0.00002 0.00027 -0.00047 58 3PX -0.14072 0.18322 0.00022 -0.00032 0.00054 59 3PY -0.00022 -0.00005 0.01895 -0.69163 -0.21151 60 3PZ -0.21757 0.08202 0.00038 -0.00001 0.00033 61 7 H 1S 0.03973 -0.00199 -0.00002 0.00005 -0.00003 62 2S -0.07153 0.20729 -0.00002 -0.00002 0.00051 63 3PX -0.14133 -0.18289 0.00036 -0.00006 -0.00018 64 3PY -0.00003 -0.00067 0.01855 -0.69314 0.20638 65 3PZ 0.21751 0.08122 -0.00026 -0.00008 -0.00003 66 8 O 1S -0.02568 0.00001 0.00507 -0.02695 -0.00006 67 2S -0.61652 0.00035 0.27441 -0.36958 -0.00082 68 2PX 0.05012 -0.00002 -0.12373 -0.06523 -0.00030 69 2PY -0.11124 0.00005 0.01005 -0.04948 -0.00016 70 2PZ 0.00000 -0.01741 -0.00002 -0.00017 0.04306 71 3S 1.79271 -0.00083 -0.40904 1.14912 0.00260 72 3PX -0.44362 0.00061 0.24001 0.50238 0.00208 73 3PY 0.64596 -0.00029 0.06139 0.40036 0.00102 74 3PZ 0.00001 0.08232 0.00010 0.00107 -0.26295 75 4XX -0.19845 0.00019 -0.12547 0.04116 0.00034 76 4YY 0.28655 -0.00039 -0.03637 0.03276 -0.00017 77 4ZZ -0.30063 0.00026 0.22733 -0.31388 -0.00080 78 4XY -0.14721 0.00007 0.04831 0.10146 0.00044 79 4XZ 0.00004 0.15186 -0.00008 -0.00169 0.42097 80 4YZ -0.00007 0.02601 0.00003 0.00100 -0.26204 81 9 O 1S -0.02568 0.00004 -0.00497 0.02693 0.00011 82 2S -0.61737 0.00126 -0.27203 0.36963 0.00157 83 2PX 0.05051 -0.00004 0.12354 0.06523 0.00037 84 2PY 0.11138 -0.00028 0.00968 -0.04948 -0.00029 85 2PZ -0.00005 -0.01725 0.00004 0.00020 -0.04316 86 3S 1.79392 -0.00360 0.40217 -1.14900 -0.00513 87 3PX -0.44475 0.00054 -0.23902 -0.50195 -0.00216 88 3PY -0.64591 0.00142 0.06406 0.40017 0.00225 89 3PZ 0.00033 0.08152 -0.00029 -0.00119 0.26332 90 4XX -0.19837 0.00034 0.12597 -0.04129 0.00006 91 4YY 0.28686 -0.00050 0.03538 -0.03275 -0.00051 92 4ZZ -0.30114 0.00052 -0.22607 0.31388 0.00138 93 4XY 0.14770 -0.00026 0.04799 0.10146 0.00037 94 4XZ -0.00047 0.15324 0.00070 0.00143 -0.42021 95 4YZ -0.00023 -0.02528 0.00036 0.00113 -0.26222 76 77 78 79 80 V V V V V Eigenvalues -- 2.52310 2.54676 2.59023 2.70066 2.71049 1 1 C 1S -0.01129 0.00000 0.04781 -0.00006 -0.04084 2 2S 0.29703 0.00062 -0.11997 0.00011 0.00789 3 2PX 0.25183 0.00025 -0.44734 0.00049 0.27987 4 2PY 0.01943 -0.00019 -0.28551 -0.00046 -0.21337 5 2PZ -0.00005 0.01395 0.00007 0.05101 -0.00017 6 3S 0.00450 -0.00098 -2.17695 -0.00038 0.82302 7 3PX 0.13076 -0.00054 -1.17449 0.00013 0.44082 8 3PY 0.11979 -0.00029 -1.10627 -0.00099 -0.14334 9 3PZ -0.00010 -0.00174 0.00007 -0.01753 0.00009 10 4XX 0.37419 0.00082 0.00055 -0.00008 0.03942 11 4YY -0.29343 -0.00067 -0.11559 0.00045 0.16683 12 4ZZ -0.14433 -0.00020 0.33363 -0.00060 -0.30883 13 4XY -0.03453 -0.00034 -0.24513 0.00002 -0.24617 14 4XZ -0.00075 0.17172 -0.00039 0.39804 -0.00064 15 4YZ 0.00002 0.04417 0.00000 0.44332 -0.00098 16 2 C 1S -0.01122 -0.00006 -0.04785 -0.00014 -0.04065 17 2S 0.29729 0.00102 0.11995 0.00003 0.00765 18 2PX 0.25185 0.00108 0.44746 0.00063 0.27877 19 2PY -0.01892 -0.00021 -0.28550 0.00076 0.21275 20 2PZ -0.00009 0.01395 -0.00008 -0.05095 0.00005 21 3S 0.00046 0.00130 2.17710 0.00406 0.81195 22 3PX 0.12968 0.00109 1.17437 0.00192 0.43621 23 3PY -0.11683 -0.00048 -1.10647 -0.00056 0.14788 24 3PZ -0.00003 -0.00173 -0.00024 0.01755 -0.00011 25 4XX 0.37435 0.00074 -0.00032 0.00037 0.03779 26 4YY -0.29397 -0.00054 0.11552 0.00029 0.16735 27 4ZZ -0.14385 -0.00062 -0.33388 -0.00090 -0.30741 28 4XY 0.03443 -0.00012 -0.24492 0.00101 0.24488 29 4XZ -0.00036 0.17155 -0.00041 -0.39795 0.00054 30 4YZ 0.00012 -0.04439 0.00048 0.44346 -0.00105 31 3 C 1S -0.11075 -0.00027 -0.00003 -0.00001 0.00309 32 2S 0.14846 0.00031 0.00001 0.00060 0.29187 33 2PX -0.50103 -0.00117 -0.00001 0.00019 0.13196 34 2PY 0.00027 -0.00004 -0.00619 0.00068 -0.00172 35 2PZ -0.00043 0.14863 -0.00008 0.00006 0.00004 36 3S 3.01715 0.00712 0.00062 -0.00058 -0.52585 37 3PX -0.97383 -0.00258 0.00000 0.00125 0.69005 38 3PY 0.00031 -0.00045 -0.44190 0.00065 -0.00157 39 3PZ -0.00276 1.22322 -0.00115 0.00025 -0.00040 40 4XX -0.01819 0.00031 -0.00017 0.00020 0.17797 41 4YY 0.43009 0.00100 0.00033 0.00034 0.08608 42 4ZZ -0.48806 -0.00150 -0.00016 -0.00062 -0.29340 43 4XY 0.00000 -0.00011 -0.13404 -0.00102 0.00219 44 4XZ 0.00118 -0.46468 0.00035 0.00002 0.00036 45 4YZ 0.00007 -0.00018 0.00004 0.50415 -0.00133 46 4 H 1S 0.02586 0.00009 -0.00790 -0.00011 -0.02760 47 2S 0.11757 -0.00024 -0.68098 -0.00012 0.00039 48 3PX 0.29623 0.00046 -0.22572 -0.00034 -0.20665 49 3PY -0.15718 -0.00058 -0.39109 0.00061 0.21832 50 3PZ -0.00051 0.17083 -0.00012 0.49026 -0.00091 51 5 H 1S 0.02585 0.00001 0.00788 0.00001 -0.02801 52 2S 0.11651 0.00059 0.68098 0.00006 -0.00081 53 3PX 0.29589 0.00066 0.22565 -0.00068 -0.20698 54 3PY 0.15708 -0.00015 -0.39111 -0.00015 -0.21882 55 3PZ -0.00031 0.17083 -0.00051 -0.49034 0.00094 56 6 H 1S -0.05626 0.05537 -0.00010 0.00010 0.04410 57 2S -0.29386 0.66712 -0.00077 -0.00036 -0.22289 58 3PX 0.17639 -0.52054 0.00043 -0.00061 -0.32519 59 3PY -0.00010 0.00018 0.26948 0.32420 -0.00106 60 3PZ -0.01439 -0.06601 -0.00009 -0.00080 -0.41937 61 7 H 1S -0.05610 -0.05566 0.00006 0.00006 0.04422 62 2S -0.29114 -0.66858 0.00043 -0.00065 -0.22230 63 3PX 0.17411 0.52110 -0.00039 -0.00054 -0.32581 64 3PY -0.00021 0.00035 0.26941 -0.32410 0.00062 65 3PZ 0.01486 -0.06535 0.00021 0.00082 0.41927 66 8 O 1S 0.06733 0.00017 0.00701 0.00001 0.03098 67 2S 0.74112 0.00136 -0.44435 -0.00018 0.16657 68 2PX 0.07843 0.00027 0.12094 -0.00011 -0.03144 69 2PY 0.05233 0.00003 -0.07840 -0.00010 -0.04842 70 2PZ -0.00020 0.08668 -0.00006 0.00540 -0.00004 71 3S -2.52334 -0.00517 1.06648 0.00050 -0.66073 72 3PX -0.33383 -0.00125 -0.72123 0.00121 0.65142 73 3PY -1.12216 -0.00224 0.46352 0.00081 0.07912 74 3PZ 0.00090 -0.42226 0.00036 0.01487 0.00004 75 4XX -0.15642 -0.00031 0.05077 -0.00087 -0.46307 76 4YY -0.13022 -0.00009 0.21254 0.00078 0.29019 77 4ZZ 0.63257 0.00130 -0.15836 0.00029 0.33738 78 4XY -0.22510 -0.00076 -0.37199 0.00053 0.10737 79 4XZ -0.00008 -0.11953 0.00001 0.24822 -0.00046 80 4YZ 0.00108 -0.50278 0.00042 0.01992 -0.00001 81 9 O 1S 0.06735 0.00015 -0.00697 0.00015 0.03069 82 2S 0.74145 0.00214 0.44448 0.00121 0.16270 83 2PX 0.07833 -0.00001 -0.12092 0.00001 -0.03167 84 2PY -0.05230 -0.00017 -0.07828 0.00008 0.04862 85 2PZ -0.00019 0.08670 -0.00006 -0.00538 -0.00003 86 3S -2.52398 -0.00678 -1.06721 -0.00443 -0.64824 87 3PX -0.33389 0.00013 0.72127 0.00149 0.65067 88 3PY 1.12212 0.00286 0.46350 0.00094 -0.08420 89 3PZ 0.00066 -0.42227 0.00027 -0.01505 0.00022 90 4XX -0.15670 -0.00042 -0.05141 -0.00128 -0.46191 91 4YY -0.13017 -0.00039 -0.21206 0.00055 0.29141 92 4ZZ 0.63297 0.00155 0.15872 0.00137 0.33428 93 4XY 0.22549 0.00011 -0.37177 0.00009 -0.10842 94 4XZ 0.00024 -0.11953 0.00019 -0.24829 0.00060 95 4YZ -0.00078 0.50269 -0.00033 0.02015 -0.00033 81 82 83 84 85 V V V V V Eigenvalues -- 2.73067 2.78708 2.81704 2.92366 2.98043 1 1 C 1S -0.03962 0.02526 0.00004 -0.00762 -0.08295 2 2S 0.02036 -0.32684 -0.00020 -0.04545 0.49957 3 2PX 0.14530 -0.34935 0.00005 -0.05329 0.28530 4 2PY -0.12353 0.16184 -0.00005 -0.02306 -0.14838 5 2PZ 0.00011 -0.00001 -0.03661 -0.00007 0.00006 6 3S 2.12575 -0.70207 -0.00106 -0.00800 1.88725 7 3PX 0.80093 -0.22036 -0.00070 -0.18629 1.08452 8 3PY 0.83391 0.35236 -0.00051 -0.14840 0.02302 9 3PZ 0.00002 -0.00007 0.03362 0.00009 -0.00006 10 4XX 0.33603 -0.36445 0.00017 -0.44287 0.19197 11 4YY -0.10902 0.12134 -0.00037 0.24651 0.13068 12 4ZZ -0.29478 0.20508 0.00033 -0.00600 -0.56427 13 4XY -0.32645 0.19415 -0.00006 -0.11555 -0.35539 14 4XZ 0.00029 0.00005 -0.08803 0.00004 -0.00012 15 4YZ 0.00059 0.00005 -0.48828 -0.00031 -0.00021 16 2 C 1S 0.03987 0.02520 -0.00005 -0.00751 0.08298 17 2S -0.02089 -0.32672 0.00030 -0.04633 -0.49929 18 2PX -0.14720 -0.34899 0.00038 -0.05391 -0.28509 19 2PY -0.12487 -0.16150 -0.00018 0.02291 -0.14832 20 2PZ -0.00003 0.00005 0.03658 0.00006 0.00012 21 3S -2.13090 -0.69779 0.00170 -0.01026 -1.88703 22 3PX -0.80353 -0.21874 0.00103 -0.18786 -1.08414 23 3PY 0.83282 -0.35434 -0.00014 0.14795 0.02299 24 3PZ 0.00020 0.00011 -0.03364 -0.00005 0.00021 25 4XX -0.33713 -0.36381 0.00019 -0.44303 -0.19110 26 4YY 0.10852 0.12109 0.00023 0.24614 -0.13110 27 4ZZ 0.29664 0.20461 -0.00042 -0.00517 0.56432 28 4XY -0.32775 -0.19350 0.00019 0.11539 -0.35550 29 4XZ -0.00038 0.00009 0.08801 0.00005 0.00019 30 4YZ 0.00059 0.00005 -0.48837 -0.00034 -0.00022 31 3 C 1S -0.00010 -0.06413 0.00005 -0.06007 0.00007 32 2S -0.00048 0.46110 -0.00005 -0.01465 0.00003 33 2PX -0.00049 -0.20845 0.00019 -0.08552 -0.00008 34 2PY -0.66827 0.00067 -0.00018 0.00060 0.32306 35 2PZ -0.00004 -0.00009 0.00010 -0.00012 -0.00006 36 3S 0.00285 0.98613 -0.00114 1.31384 -0.00123 37 3PX -0.00178 0.04400 0.00041 -0.40439 0.00034 38 3PY -0.57688 0.00042 -0.00034 0.00084 0.60981 39 3PZ 0.00017 -0.00026 0.00029 -0.00008 0.00002 40 4XX -0.00028 0.33356 0.00022 -0.64531 0.00056 41 4YY -0.00011 -0.02404 -0.00020 0.51918 -0.00022 42 4ZZ 0.00037 -0.41953 0.00003 0.13948 -0.00029 43 4XY 0.89843 -0.00091 0.00019 -0.00070 -0.58158 44 4XZ -0.00004 0.00028 0.00010 -0.00034 -0.00005 45 4YZ 0.00066 0.00022 0.73861 0.00012 0.00027 46 4 H 1S 0.06367 0.08156 -0.00004 0.03493 -0.06769 47 2S 0.13754 0.15815 -0.00015 -0.15659 -0.03195 48 3PX 0.00724 0.04998 0.00016 -0.19182 -0.29458 49 3PY -0.17125 0.10177 -0.00003 0.24869 -0.08431 50 3PZ 0.00041 -0.00002 -0.32103 -0.00016 -0.00005 51 5 H 1S -0.06335 0.08171 0.00000 0.03502 0.06769 52 2S -0.13736 0.15871 0.00021 -0.15649 0.03220 53 3PX -0.00607 0.05002 -0.00005 -0.19149 0.29495 54 3PY -0.17045 -0.10150 -0.00018 -0.24858 -0.08389 55 3PZ -0.00062 -0.00002 0.32122 0.00021 0.00010 56 6 H 1S -0.00018 -0.05504 0.00009 -0.09415 0.00015 57 2S 0.00030 -0.19498 0.00023 -0.11352 0.00017 58 3PX 0.00072 -0.20688 -0.00020 0.37063 -0.00041 59 3PY -0.11652 0.00029 0.41904 0.00015 0.09147 60 3PZ 0.00068 -0.32230 -0.00006 0.10308 -0.00003 61 7 H 1S -0.00020 -0.05494 0.00001 -0.09411 0.00019 62 2S 0.00017 -0.19470 -0.00013 -0.11353 0.00015 63 3PX 0.00074 -0.20723 -0.00013 0.37062 -0.00043 64 3PY -0.11708 0.00002 -0.41924 0.00000 0.09097 65 3PZ -0.00076 0.32210 0.00015 -0.10296 -0.00006 66 8 O 1S 0.06137 -0.01892 0.00000 0.00620 0.00138 67 2S 0.68752 -0.09603 -0.00028 0.15579 0.32884 68 2PX 0.05282 0.05621 0.00002 0.01162 -0.04155 69 2PY 0.02332 0.06582 -0.00005 0.00957 -0.00721 70 2PZ 0.00000 -0.00001 0.01142 0.00000 -0.00002 71 3S -2.31246 0.48513 0.00090 -0.49895 -1.04264 72 3PX 0.09336 -0.93293 -0.00021 -0.48459 1.35134 73 3PY -0.92316 -0.20208 0.00024 -0.10030 0.08887 74 3PZ -0.00010 0.00007 0.05417 -0.00009 0.00016 75 4XX -0.21548 0.50688 0.00004 -0.15239 -0.60501 76 4YY -0.20804 -0.47677 -0.00013 0.22963 0.42017 77 4ZZ 0.59708 -0.09137 0.00007 -0.00567 0.10075 78 4XY -0.28674 -0.54692 0.00000 -0.56278 0.51263 79 4XZ 0.00006 0.00004 0.28449 0.00004 0.00015 80 4YZ -0.00011 0.00007 0.25946 -0.00003 0.00021 81 9 O 1S -0.06154 -0.01880 0.00001 0.00623 -0.00137 82 2S -0.68833 -0.09476 0.00008 0.15549 -0.32904 83 2PX -0.05240 0.05633 -0.00007 0.01183 0.04155 84 2PY 0.02291 -0.06585 0.00004 -0.00957 -0.00709 85 2PZ 0.00001 0.00000 -0.01140 -0.00001 -0.00001 86 3S 2.31594 0.48069 -0.00043 -0.49834 1.04289 87 3PX -0.09868 -0.93264 0.00136 -0.48737 -1.35033 88 3PY -0.92218 0.20412 -0.00034 0.10108 0.08907 89 3PZ 0.00020 0.00007 -0.05433 -0.00002 0.00003 90 4XX 0.21841 0.50664 -0.00036 -0.15127 0.60517 91 4YY 0.20605 -0.47745 0.00039 0.22864 -0.42072 92 4ZZ -0.59882 -0.09022 -0.00001 -0.00563 -0.10058 93 4XY -0.28495 0.54716 -0.00070 0.56411 0.51147 94 4XZ -0.00027 -0.00023 -0.28457 -0.00023 -0.00038 95 4YZ -0.00024 0.00002 0.25962 0.00007 0.00018 86 87 88 89 90 V V V V V Eigenvalues -- 3.15305 3.25922 3.26631 3.36983 3.74545 1 1 C 1S -0.02833 -0.05692 0.03874 0.00000 0.14863 2 2S 0.40327 0.43490 -0.27472 -0.00008 -0.84235 3 2PX -0.15497 -0.32881 0.29110 -0.00007 0.34638 4 2PY 0.51168 -0.33362 0.24806 -0.00008 0.25852 5 2PZ 0.00005 0.00013 -0.00007 0.00058 -0.00013 6 3S -0.55805 0.45722 -0.22873 0.00039 -0.96946 7 3PX -0.07657 -0.12936 0.14236 0.00017 0.63427 8 3PY -0.45206 -0.18592 0.10094 0.00028 -0.32464 9 3PZ -0.00001 0.00008 -0.00005 -0.03211 -0.00018 10 4XX -0.79784 0.02585 0.09418 0.00004 0.38314 11 4YY 0.80515 0.03850 -0.10500 0.00001 0.21171 12 4ZZ -0.20482 -0.32488 0.22481 -0.00002 0.69910 13 4XY -0.10754 0.40004 -0.28169 0.00003 -0.94367 14 4XZ 0.00013 -0.00027 0.00020 -0.05205 0.00016 15 4YZ 0.00004 -0.00034 0.00027 -0.00402 0.00023 16 2 C 1S 0.02814 -0.05696 0.03879 0.00002 -0.14874 17 2S -0.40185 0.43590 -0.27562 -0.00005 0.84317 18 2PX 0.15366 -0.32911 0.29116 -0.00011 -0.34646 19 2PY 0.51302 0.33208 -0.24730 -0.00003 0.25887 20 2PZ 0.00004 0.00006 -0.00005 0.00058 0.00001 21 3S 0.55967 0.45505 -0.22774 -0.00050 0.96993 22 3PX 0.07613 -0.12961 0.14232 -0.00023 -0.63411 23 3PY -0.45144 0.18711 -0.10190 0.00026 -0.32449 24 3PZ -0.00008 0.00000 0.00000 -0.03211 0.00004 25 4XX 0.79785 0.02318 0.09573 -0.00012 -0.38399 26 4YY -0.80471 0.04122 -0.10661 0.00013 -0.21163 27 4ZZ 0.20370 -0.32522 0.22523 0.00006 -0.69960 28 4XY -0.10920 -0.39958 0.28128 -0.00004 -0.94372 29 4XZ -0.00012 0.00009 -0.00005 -0.05204 -0.00008 30 4YZ -0.00015 -0.00013 0.00015 0.00407 0.00015 31 3 C 1S -0.00009 -0.09137 -0.06069 0.00001 0.00001 32 2S 0.00040 0.57536 0.41212 -0.00007 0.00003 33 2PX -0.00005 0.26276 0.56670 -0.00026 0.00001 34 2PY -0.21517 0.00025 -0.00019 0.00002 0.09256 35 2PZ 0.00010 0.00007 0.00022 0.87657 0.00002 36 3S 0.00070 0.59714 0.31603 0.00012 -0.00007 37 3PX -0.00013 0.13693 0.34290 -0.00030 0.00012 38 3PY -0.21289 0.00033 -0.00004 0.00005 0.08448 39 3PZ 0.00001 0.00003 0.00019 0.75752 -0.00001 40 4XX -0.00013 -0.19198 -0.18374 -0.00067 -0.00001 41 4YY -0.00023 -0.57211 -0.72958 0.00006 0.00002 42 4ZZ -0.00014 0.31584 0.75402 0.00074 0.00007 43 4XY 0.21885 -0.00037 -0.00008 -0.00001 -0.15539 44 4XZ 0.00006 -0.00024 -0.00035 1.14099 0.00002 45 4YZ 0.00022 0.00004 -0.00002 -0.00033 0.00000 46 4 H 1S 0.00824 -0.45422 0.32014 -0.00004 0.61994 47 2S -0.11441 -0.40267 0.28226 0.00011 0.41652 48 3PX -0.34931 -0.53232 0.41642 -0.00003 0.48933 49 3PY 0.36826 -0.57410 0.37513 -0.00007 0.60349 50 3PZ 0.00009 0.00015 -0.00010 -0.00539 -0.00033 51 5 H 1S -0.00973 -0.45405 0.32012 -0.00004 -0.62006 52 2S 0.11289 -0.40280 0.28244 -0.00010 -0.41664 53 3PX 0.34737 -0.53279 0.41679 -0.00006 -0.48910 54 3PY 0.37029 0.57316 -0.37470 -0.00001 0.60403 55 3PZ 0.00002 0.00012 -0.00011 -0.00540 -0.00004 56 6 H 1S -0.00002 -0.27164 -0.40972 0.66921 -0.00001 57 2S -0.00014 -0.27348 -0.32064 0.54496 -0.00002 58 3PX 0.00008 0.32533 0.46217 -0.47869 0.00000 59 3PY 0.03237 -0.00012 -0.00010 0.00008 0.02056 60 3PZ -0.00005 -0.40737 -0.58250 0.85506 -0.00003 61 7 H 1S -0.00011 -0.27160 -0.40978 -0.66928 -0.00004 62 2S -0.00018 -0.27344 -0.32072 -0.54495 -0.00002 63 3PX 0.00016 0.32503 0.46184 0.47817 0.00001 64 3PY 0.03224 -0.00014 -0.00007 -0.00008 0.02050 65 3PZ 0.00019 0.40753 0.58285 0.85541 0.00006 66 8 O 1S -0.01565 -0.04656 -0.00110 0.00001 0.07943 67 2S 0.06979 0.15371 -0.05710 0.00000 0.03596 68 2PX -0.08158 -0.01210 0.04997 0.00001 0.04637 69 2PY -0.01224 0.06326 0.03424 0.00001 -0.00784 70 2PZ 0.00000 0.00000 0.00001 0.00063 -0.00001 71 3S 0.01146 0.09950 0.14039 -0.00014 -0.87758 72 3PX -0.25021 0.04903 0.19151 0.00002 0.45209 73 3PY 0.14797 -0.02591 0.11043 -0.00005 0.02598 74 3PZ -0.00003 0.00001 -0.00002 -0.05166 0.00005 75 4XX -0.01846 -0.04914 0.01973 0.00003 -0.07856 76 4YY -0.00575 -0.16819 0.12738 0.00005 0.43788 77 4ZZ -0.04524 -0.14209 -0.08978 -0.00002 0.29138 78 4XY -0.48972 0.05405 0.23153 -0.00002 0.07935 79 4XZ 0.00006 0.00002 0.00004 -0.04793 0.00001 80 4YZ -0.00003 0.00004 -0.00004 0.07438 0.00001 81 9 O 1S 0.01555 -0.04660 -0.00107 0.00002 -0.07940 82 2S -0.06909 0.15383 -0.05705 -0.00008 -0.03605 83 2PX 0.08141 -0.01228 0.05014 -0.00001 -0.04635 84 2PY -0.01242 -0.06328 -0.03430 -0.00001 -0.00784 85 2PZ -0.00002 0.00001 0.00001 0.00065 0.00000 86 3S -0.01193 0.09981 0.14011 0.00003 0.87730 87 3PX 0.25031 0.04801 0.19152 -0.00016 -0.45210 88 3PY 0.14822 0.02549 -0.10998 -0.00006 0.02602 89 3PZ 0.00002 -0.00003 -0.00001 -0.05165 0.00007 90 4XX 0.01805 -0.04910 0.01990 0.00014 0.07871 91 4YY 0.00541 -0.16819 0.12724 0.00007 -0.43775 92 4ZZ 0.04513 -0.14228 -0.08966 0.00004 -0.29134 93 4XY -0.48949 -0.05260 -0.23211 0.00014 0.07936 94 4XZ -0.00002 0.00005 0.00008 -0.04786 -0.00012 95 4YZ 0.00008 0.00005 -0.00003 -0.07451 0.00001 91 92 93 94 95 V V V V V Eigenvalues -- 3.93976 4.01480 4.23851 4.43154 4.64774 1 1 C 1S 0.11019 0.03979 -0.29961 -0.05386 -0.29860 2 2S -0.72985 -0.10647 1.93648 0.51366 1.78722 3 2PX 0.04781 0.00535 -0.01077 0.01069 0.02856 4 2PY -0.01293 -0.02222 0.26772 0.09894 -0.17285 5 2PZ -0.00002 -0.00007 -0.00007 -0.00002 -0.00018 6 3S -0.88249 -3.09682 0.12929 0.11509 0.87060 7 3PX -0.33607 -1.75345 -0.09580 -0.14146 -0.30557 8 3PY 0.08836 -0.91477 0.19151 -0.18612 0.34659 9 3PZ -0.00004 0.00004 0.00001 0.00005 0.00008 10 4XX 0.48766 0.09366 -1.33618 -0.35579 -1.43844 11 4YY 0.39734 -0.09188 -1.23339 -0.28432 -1.98752 12 4ZZ 0.49777 0.24695 -1.07261 -0.19654 -0.94679 13 4XY -0.15445 -0.24862 -0.15651 -0.04983 -0.44518 14 4XZ 0.00004 -0.00002 0.00012 0.00001 0.00011 15 4YZ 0.00002 0.00003 0.00016 0.00003 0.00008 16 2 C 1S 0.11011 -0.03973 -0.29952 -0.05385 0.29866 17 2S -0.72932 0.10592 1.93585 0.51360 -1.78782 18 2PX 0.04770 -0.00532 -0.01071 0.01070 -0.02863 19 2PY 0.01303 -0.02210 -0.26771 -0.09893 -0.17258 20 2PZ -0.00003 -0.00004 -0.00003 0.00000 -0.00010 21 3S -0.88270 3.09598 0.13012 0.11473 -0.87078 22 3PX -0.33641 1.75295 -0.09486 -0.14134 0.30538 23 3PY -0.08834 -0.91521 -0.19199 0.18634 0.34662 24 3PZ 0.00013 -0.00034 0.00007 -0.00005 -0.00001 25 4XX 0.48735 -0.09342 -1.33551 -0.35567 1.43848 26 4YY 0.39680 0.09228 -1.23328 -0.28437 1.98819 27 4ZZ 0.49748 -0.24666 -1.07228 -0.19648 0.94703 28 4XY 0.15434 -0.24863 0.15664 0.04990 -0.44525 29 4XZ -0.00003 -0.00007 0.00000 -0.00001 -0.00011 30 4YZ -0.00005 0.00009 0.00004 0.00002 0.00017 31 3 C 1S -0.06732 -0.00003 0.10634 -0.45809 -0.00002 32 2S 0.72425 0.00023 -0.23625 2.71495 0.00008 33 2PX 0.06688 0.00006 0.09300 -0.00145 0.00002 34 2PY 0.00001 0.09233 0.00001 -0.00004 0.03347 35 2PZ 0.00003 0.00002 0.00007 -0.00002 0.00000 36 3S -2.14823 0.00009 -1.93392 1.78653 -0.00012 37 3PX 0.69197 -0.00003 0.70315 -0.06233 0.00004 38 3PY -0.00016 0.52230 -0.00003 -0.00013 -0.13079 39 3PZ 0.00032 -0.00031 -0.00006 0.00013 0.00003 40 4XX -0.37886 -0.00018 0.23780 -1.96323 -0.00008 41 4YY -0.16868 -0.00018 0.35914 -1.86506 -0.00004 42 4ZZ -0.54376 -0.00015 0.34123 -2.11471 -0.00010 43 4XY -0.00001 0.04887 -0.00002 0.00011 -0.04351 44 4XZ 0.00013 -0.00003 0.00004 0.00010 -0.00001 45 4YZ 0.00000 0.00003 -0.00001 0.00000 -0.00001 46 4 H 1S 0.05446 0.12880 0.38645 0.06580 0.56684 47 2S 0.07265 -0.43434 -0.04973 -0.13454 -0.12949 48 3PX 0.03359 0.18380 0.23938 0.06659 0.48193 49 3PY 0.02101 0.06212 0.20413 0.06312 0.33415 50 3PZ -0.00001 0.00000 -0.00010 -0.00003 -0.00027 51 5 H 1S 0.05450 -0.12892 0.38656 0.06584 -0.56718 52 2S 0.07258 0.43439 -0.04926 -0.13450 0.12941 53 3PX 0.03353 -0.18377 0.23929 0.06661 -0.48192 54 3PY -0.02102 0.06229 -0.20431 -0.06318 0.33453 55 3PZ -0.00002 0.00002 -0.00003 0.00000 -0.00003 56 6 H 1S 0.28685 -0.00002 0.07088 0.29257 0.00003 57 2S 0.09337 -0.00015 0.12382 -0.35422 0.00000 58 3PX -0.11465 0.00006 -0.05248 -0.17631 -0.00001 59 3PY 0.00004 0.02711 0.00001 0.00005 0.01527 60 3PZ 0.09791 0.00001 -0.05184 0.29215 0.00001 61 7 H 1S 0.28676 0.00008 0.07092 0.29251 0.00002 62 2S 0.09323 0.00015 0.12397 -0.35438 0.00000 63 3PX -0.11449 -0.00001 -0.05249 -0.17607 -0.00002 64 3PY 0.00005 0.02717 0.00002 0.00004 0.01529 65 3PZ -0.09791 -0.00005 0.05189 -0.29224 -0.00002 66 8 O 1S -0.36262 -0.40834 -0.16416 0.04563 -0.01292 67 2S -0.27702 -0.46165 -0.29108 -0.11558 -0.20803 68 2PX 0.06187 0.08179 -0.02462 0.00890 0.01186 69 2PY -0.15462 -0.19109 -0.06073 0.02400 0.00666 70 2PZ -0.00002 -0.00001 -0.00002 0.00001 0.00002 71 3S 4.17580 5.11625 2.31042 -0.44696 0.44186 72 3PX 0.02475 -0.59926 -0.17091 0.01574 -0.40350 73 3PY 0.82541 0.84860 0.53224 0.19010 0.16899 74 3PZ 0.00008 0.00009 0.00011 0.00000 -0.00004 75 4XX -1.25202 -1.25716 -0.32206 0.25179 0.17387 76 4YY -1.10310 -1.25279 -0.51540 0.37390 0.05665 77 4ZZ -1.24131 -1.50001 -0.62191 0.06214 -0.16157 78 4XY 0.12373 -0.07079 -0.06518 0.16445 -0.14173 79 4XZ -0.00001 0.00004 0.00000 0.00003 -0.00001 80 4YZ 0.00005 0.00000 0.00003 0.00006 -0.00001 81 9 O 1S -0.36278 0.40822 -0.16407 0.04560 0.01285 82 2S -0.27717 0.46147 -0.29092 -0.11562 0.20791 83 2PX 0.06186 -0.08175 -0.02457 0.00895 -0.01188 84 2PY 0.15466 -0.19103 0.06074 -0.02403 0.00668 85 2PZ -0.00003 0.00005 -0.00003 0.00001 0.00001 86 3S 4.17767 -5.11463 2.30903 -0.44663 -0.44090 87 3PX 0.02446 0.59913 -0.17054 0.01589 0.40343 88 3PY -0.82574 0.84817 -0.53190 -0.19027 0.16866 89 3PZ 0.00012 -0.00021 0.00020 0.00004 -0.00007 90 4XX -1.25244 1.25675 -0.32192 0.25167 -0.17413 91 4YY -1.10358 1.25250 -0.51518 0.37392 -0.05674 92 4ZZ -1.24191 1.49958 -0.62155 0.06204 0.16132 93 4XY -0.12366 -0.07082 0.06501 -0.16453 -0.14166 94 4XZ -0.00001 0.00001 -0.00007 0.00001 0.00006 95 4YZ -0.00006 0.00005 -0.00009 -0.00009 0.00003 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05178 2 2S -0.06711 0.33829 3 2PX 0.01759 -0.02968 0.33427 4 2PY -0.00775 0.01378 0.04335 0.42656 5 2PZ 0.00001 -0.00002 0.00001 -0.00002 0.39471 6 3S -0.14214 0.24516 -0.06888 0.00912 0.00001 7 3PX 0.02013 -0.04125 0.07914 0.01230 0.00009 8 3PY -0.00669 0.00536 0.01117 0.09185 0.00005 9 3PZ 0.00001 -0.00003 0.00003 0.00000 0.26423 10 4XX -0.01532 -0.00568 0.01923 -0.01655 0.00000 11 4YY -0.01714 -0.00170 -0.00935 0.01005 0.00000 12 4ZZ -0.01080 -0.01790 -0.00282 0.00119 0.00000 13 4XY -0.00142 0.00367 -0.01753 -0.00262 0.00000 14 4XZ 0.00000 0.00000 0.00001 0.00000 0.00181 15 4YZ 0.00000 0.00000 0.00001 0.00001 0.01528 16 2 C 1S 0.02163 -0.04417 0.00228 -0.08804 -0.00002 17 2S -0.04417 0.08225 -0.00470 0.17899 0.00004 18 2PX 0.00229 -0.00472 0.04545 -0.01734 0.00003 19 2PY 0.08803 -0.17897 0.01730 -0.30527 -0.00005 20 2PZ 0.00003 -0.00006 0.00004 -0.00003 0.33276 21 3S -0.00687 0.02990 0.00818 0.14983 -0.00001 22 3PX -0.00581 0.01293 0.03363 -0.02467 -0.00002 23 3PY 0.00717 -0.02357 0.00023 -0.06891 0.00002 24 3PZ 0.00001 -0.00003 0.00003 0.00000 0.21722 25 4XX 0.00455 -0.01073 -0.00048 -0.01665 0.00000 26 4YY -0.00610 0.01099 0.00219 0.00516 0.00000 27 4ZZ 0.00214 -0.00457 -0.00056 -0.00675 0.00000 28 4XY -0.00052 0.00165 -0.00955 -0.00295 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00540 30 4YZ 0.00000 0.00001 0.00000 0.00001 -0.02022 31 3 C 1S -0.00312 0.00581 0.00801 0.00831 0.00001 32 2S 0.00664 -0.01633 -0.02017 -0.02784 -0.00002 33 2PX -0.01441 0.03543 0.03918 0.02312 0.00000 34 2PY -0.00154 0.00280 0.05113 -0.01714 -0.00002 35 2PZ 0.00000 0.00000 0.00000 0.00001 -0.01728 36 3S 0.01110 -0.01308 -0.02886 -0.04221 -0.00002 37 3PX -0.01107 0.01874 0.02220 0.01860 -0.00002 38 3PY -0.00084 0.00338 0.04468 0.00004 -0.00001 39 3PZ 0.00000 0.00001 0.00001 0.00001 -0.02379 40 4XX -0.00103 0.00270 0.01122 -0.00203 0.00000 41 4YY 0.00206 -0.00467 -0.01126 0.00456 0.00000 42 4ZZ -0.00106 0.00242 0.00380 -0.00200 0.00000 43 4XY -0.00065 0.00149 0.00288 0.00184 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00081 45 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00630 46 4 H 1S -0.07158 0.14217 -0.17822 -0.19135 0.00006 47 2S -0.02423 0.05411 -0.14456 -0.16155 0.00008 48 3PX -0.00426 0.00740 -0.00216 -0.00789 0.00000 49 3PY -0.00426 0.00827 -0.00720 -0.00208 0.00000 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.01018 51 5 H 1S 0.01728 -0.03831 0.00444 -0.04752 -0.00001 52 2S 0.01828 -0.03827 0.02273 -0.07719 -0.00004 53 3PX 0.00084 -0.00142 -0.00048 -0.00169 0.00000 54 3PY 0.00069 -0.00138 0.00159 -0.00343 0.00000 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00871 56 6 H 1S -0.00375 0.00912 0.01739 -0.00558 -0.00490 57 2S -0.00385 0.00964 0.02208 0.00218 -0.02932 58 3PX 0.00006 0.00030 0.00088 0.00032 -0.00069 59 3PY -0.00004 0.00001 0.00085 -0.00020 0.00073 60 3PZ 0.00003 0.00013 0.00023 0.00011 -0.00016 61 7 H 1S -0.00375 0.00910 0.01738 -0.00559 0.00490 62 2S -0.00384 0.00961 0.02206 0.00217 0.02937 63 3PX 0.00006 0.00030 0.00088 0.00032 0.00069 64 3PY -0.00004 0.00001 0.00085 -0.00020 -0.00073 65 3PZ -0.00003 -0.00013 -0.00023 -0.00011 -0.00016 66 8 O 1S 0.00560 -0.00579 -0.03578 0.00820 0.00001 67 2S -0.00733 0.00542 0.08391 -0.02804 0.00000 68 2PX 0.06373 -0.13516 -0.30758 0.12852 0.00001 69 2PY -0.02750 0.06032 0.12626 -0.04188 -0.00002 70 2PZ 0.00000 0.00000 0.00001 0.00001 0.05829 71 3S 0.00136 -0.01938 0.06589 0.03224 -0.00007 72 3PX 0.03425 -0.06983 -0.16750 0.07270 0.00002 73 3PY -0.02260 0.04610 0.08866 -0.02945 -0.00003 74 3PZ 0.00000 0.00001 0.00001 0.00001 0.00619 75 4XX -0.00575 0.00970 0.00098 -0.00912 0.00000 76 4YY -0.00045 0.00113 0.00681 -0.00015 0.00000 77 4ZZ 0.00358 -0.00523 -0.00403 -0.00212 0.00000 78 4XY 0.00571 -0.01089 -0.01632 -0.00391 0.00000 79 4XZ 0.00000 0.00000 0.00000 0.00000 -0.01055 80 4YZ 0.00000 0.00000 0.00000 0.00000 0.00680 81 9 O 1S -0.00181 0.00452 0.00987 0.00247 0.00000 82 2S 0.00716 -0.01464 -0.02183 -0.01844 0.00001 83 2PX -0.00759 0.01722 -0.01850 0.05663 0.00000 84 2PY -0.02348 0.05753 0.02725 0.05090 -0.00001 85 2PZ -0.00001 0.00003 -0.00003 0.00000 -0.16120 86 3S -0.00199 -0.00336 -0.06359 0.02342 0.00004 87 3PX -0.00620 0.01179 -0.00899 0.03737 -0.00001 88 3PY -0.01480 0.03958 0.02443 0.03182 -0.00001 89 3PZ -0.00001 0.00003 -0.00003 0.00001 -0.14887 90 4XX 0.00076 -0.00059 0.00200 -0.00196 0.00000 91 4YY 0.00127 -0.00231 0.00051 -0.00197 0.00000 92 4ZZ 0.00082 -0.00080 0.00078 -0.00404 0.00000 93 4XY -0.00124 0.00289 0.00202 0.00698 0.00000 94 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00687 95 4YZ 0.00000 0.00000 0.00000 0.00000 0.00182 6 7 8 9 10 6 3S 0.21930 7 3PX -0.04004 0.03179 8 3PY 0.01481 -0.00069 0.02811 9 3PZ -0.00001 0.00007 0.00004 0.17950 10 4XX -0.00746 0.00279 -0.00252 0.00000 0.00272 11 4YY 0.00044 -0.00024 0.00098 0.00000 -0.00124 12 4ZZ -0.01076 0.00113 0.00043 0.00000 0.00001 13 4XY 0.00707 -0.00408 0.00138 0.00000 -0.00083 14 4XZ 0.00000 0.00000 0.00000 0.00021 0.00000 15 4YZ 0.00000 0.00001 0.00000 0.01039 0.00000 16 2 C 1S -0.00687 -0.00581 -0.00718 -0.00001 0.00455 17 2S 0.02991 0.01294 0.02358 0.00002 -0.01074 18 2PX 0.00816 0.03364 -0.00025 0.00002 -0.00048 19 2PY -0.14983 0.02464 -0.06895 -0.00004 0.01665 20 2PZ -0.00003 0.00008 0.00004 0.21722 0.00000 21 3S -0.01978 0.01313 0.00850 -0.00001 -0.00859 22 3PX 0.01312 0.00575 -0.00048 -0.00002 0.00279 23 3PY -0.00850 0.00047 -0.00865 0.00002 0.00380 24 3PZ -0.00001 0.00006 0.00003 0.14381 0.00000 25 4XX -0.00859 0.00279 -0.00380 0.00000 0.00071 26 4YY 0.00872 -0.00226 0.00183 0.00000 0.00001 27 4ZZ -0.00206 -0.00097 -0.00108 0.00000 0.00037 28 4XY 0.00691 -0.00214 0.00088 0.00000 -0.00069 29 4XZ 0.00000 -0.00001 0.00000 -0.00527 0.00000 30 4YZ 0.00000 -0.00001 0.00000 -0.01414 0.00000 31 3 C 1S 0.00737 0.00496 0.00560 0.00000 -0.00069 32 2S -0.01538 -0.00612 -0.01033 -0.00001 0.00227 33 2PX 0.06159 0.02151 -0.00766 0.00001 -0.00893 34 2PY -0.01970 0.03973 -0.02931 -0.00001 -0.00222 35 2PZ 0.00000 0.00000 -0.00001 -0.01085 0.00000 36 3S -0.00562 -0.00216 -0.01347 -0.00002 -0.00022 37 3PX 0.02399 0.00765 -0.00068 -0.00001 -0.00265 38 3PY -0.00780 0.01253 -0.00484 -0.00001 0.00202 39 3PZ 0.00000 -0.00001 -0.00001 -0.02134 0.00000 40 4XX -0.00094 0.00318 0.00002 0.00000 0.00087 41 4YY -0.00365 -0.00473 0.00167 0.00000 -0.00012 42 4ZZ 0.00374 0.00218 -0.00108 0.00000 -0.00043 43 4XY 0.00106 -0.00365 0.00288 0.00000 0.00092 44 4XZ 0.00000 0.00000 0.00000 0.00244 0.00000 45 4YZ 0.00000 0.00000 0.00000 -0.00479 0.00000 46 4 H 1S 0.12647 -0.05667 -0.03841 0.00002 -0.00305 47 2S 0.05541 -0.03770 -0.03237 0.00004 -0.00156 48 3PX 0.00537 -0.00138 -0.00180 0.00000 0.00017 49 3PY 0.00677 -0.00252 -0.00058 0.00000 -0.00042 50 3PZ 0.00000 0.00000 0.00000 0.00691 0.00000 51 5 H 1S -0.06089 0.00599 -0.02034 -0.00001 0.00426 52 2S -0.05505 0.00536 -0.02140 -0.00002 0.00732 53 3PX -0.00177 0.00054 -0.00067 0.00000 0.00003 54 3PY -0.00033 0.00048 -0.00045 0.00000 0.00021 55 3PZ 0.00000 0.00000 0.00000 0.00579 0.00000 56 6 H 1S 0.01532 0.00874 -0.00680 -0.00826 -0.00150 57 2S 0.01415 0.00891 -0.00325 -0.03010 -0.00134 58 3PX 0.00050 0.00040 0.00007 -0.00050 -0.00008 59 3PY -0.00037 0.00056 -0.00042 0.00055 -0.00002 60 3PZ 0.00050 0.00014 -0.00028 -0.00019 -0.00007 61 7 H 1S 0.01530 0.00876 -0.00678 0.00827 -0.00150 62 2S 0.01414 0.00897 -0.00322 0.03015 -0.00134 63 3PX 0.00050 0.00040 0.00007 0.00050 -0.00008 64 3PY -0.00037 0.00056 -0.00042 -0.00056 -0.00002 65 3PZ -0.00050 -0.00014 0.00028 -0.00019 0.00007 66 8 O 1S 0.02983 0.00696 0.01310 0.00000 -0.00593 67 2S -0.08057 -0.02008 -0.02788 0.00000 0.01466 68 2PX -0.06464 -0.07528 0.03359 -0.00001 -0.01825 69 2PY 0.05275 -0.01333 0.04587 -0.00001 0.02213 70 2PZ -0.00002 -0.00005 -0.00004 0.01737 0.00000 71 3S -0.10639 -0.02664 -0.02372 -0.00004 0.01112 72 3PX -0.03305 -0.04009 0.01701 0.00000 -0.01057 73 3PY 0.04088 -0.00832 0.02983 -0.00002 0.01470 74 3PZ -0.00002 -0.00005 -0.00004 -0.01137 0.00000 75 4XX 0.00737 -0.00054 -0.00246 0.00000 0.00018 76 4YY 0.00075 -0.00006 0.00293 0.00000 0.00119 77 4ZZ -0.00160 0.00089 -0.00051 0.00000 -0.00049 78 4XY -0.00673 -0.00342 -0.00137 0.00000 -0.00059 79 4XZ 0.00000 0.00000 0.00000 -0.00664 0.00000 80 4YZ 0.00000 0.00000 0.00000 0.00369 0.00000 81 9 O 1S -0.02087 0.00052 -0.00897 0.00000 -0.00003 82 2S 0.04320 0.00314 0.01774 0.00001 0.00021 83 2PX 0.01384 -0.03175 0.01253 0.00000 0.00084 84 2PY 0.12392 -0.04124 0.05260 0.00001 0.00157 85 2PZ -0.00001 -0.00011 -0.00006 -0.14922 0.00000 86 3S 0.07746 -0.01667 0.03548 0.00003 -0.00348 87 3PX 0.01116 -0.01947 0.00977 -0.00001 0.00051 88 3PY 0.08184 -0.02631 0.03511 0.00000 0.00178 89 3PZ 0.00000 -0.00009 -0.00005 -0.12907 0.00000 90 4XX -0.00050 0.00160 -0.00100 0.00000 -0.00007 91 4YY -0.00699 0.00207 -0.00231 0.00000 0.00022 92 4ZZ -0.00065 -0.00056 -0.00091 0.00000 0.00022 93 4XY 0.00095 0.00204 0.00109 0.00000 -0.00050 94 4XZ 0.00000 0.00000 0.00000 -0.00385 0.00000 95 4YZ 0.00000 0.00000 0.00000 0.00285 0.00000 11 12 13 14 15 11 4YY 0.00115 12 4ZZ 0.00037 0.00116 13 4XY 0.00027 0.00008 0.00228 14 4XZ 0.00000 0.00000 0.00000 0.00120 15 4YZ 0.00000 0.00000 0.00000 -0.00067 0.00118 16 2 C 1S -0.00610 0.00214 0.00052 0.00000 0.00000 17 2S 0.01099 -0.00457 -0.00165 0.00000 0.00001 18 2PX 0.00219 -0.00056 0.00955 0.00000 0.00000 19 2PY -0.00517 0.00675 -0.00295 0.00000 -0.00001 20 2PZ 0.00000 0.00001 0.00000 -0.00540 0.02023 21 3S 0.00872 -0.00206 -0.00691 0.00000 0.00000 22 3PX -0.00226 -0.00097 0.00214 0.00000 0.00000 23 3PY -0.00183 0.00108 0.00088 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 -0.00527 0.01415 25 4XX 0.00001 0.00037 0.00069 0.00000 0.00000 26 4YY -0.00032 -0.00050 -0.00035 0.00000 0.00000 27 4ZZ -0.00050 0.00029 -0.00010 0.00000 0.00000 28 4XY 0.00035 0.00010 0.00101 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00036 -0.00010 30 4YZ 0.00000 0.00000 0.00000 0.00010 -0.00079 31 3 C 1S 0.00083 -0.00072 -0.00219 0.00000 0.00000 32 2S -0.00198 0.00106 0.00512 0.00000 0.00000 33 2PX 0.00405 -0.00039 -0.00869 0.00000 0.00000 34 2PY 0.00270 -0.00151 -0.01180 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 -0.00044 0.00067 36 3S -0.00125 0.00142 0.00540 0.00000 0.00000 37 3PX 0.00147 -0.00066 -0.00373 0.00000 0.00000 38 3PY -0.00110 -0.00086 -0.00553 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00326 -0.00198 40 4XX -0.00033 -0.00038 0.00017 0.00000 0.00000 41 4YY 0.00010 0.00030 0.00001 0.00000 0.00000 42 4ZZ 0.00019 -0.00006 -0.00045 0.00000 0.00000 43 4XY -0.00076 -0.00005 0.00044 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 -0.00110 0.00052 45 4YZ 0.00000 0.00000 0.00000 -0.00073 0.00050 46 4 H 1S -0.00064 -0.00612 0.01245 -0.00001 0.00000 47 2S -0.00014 -0.00196 0.01138 -0.00001 0.00000 48 3PX -0.00018 -0.00041 0.00010 0.00000 0.00000 49 3PY 0.00013 -0.00035 0.00035 0.00000 0.00000 50 3PZ 0.00000 0.00000 0.00000 -0.00002 0.00042 51 5 H 1S 0.00065 0.00078 -0.00670 0.00000 0.00000 52 2S -0.00262 0.00068 -0.00543 0.00000 0.00000 53 3PX 0.00016 0.00003 -0.00007 0.00000 0.00000 54 3PY -0.00021 0.00006 0.00018 0.00000 0.00000 55 3PZ 0.00000 0.00000 0.00000 -0.00019 0.00054 56 6 H 1S 0.00038 -0.00010 -0.00098 0.00300 -0.00207 57 2S 0.00060 -0.00033 -0.00204 0.00636 -0.00443 58 3PX 0.00004 -0.00001 -0.00011 0.00002 -0.00002 59 3PY 0.00003 -0.00002 -0.00018 0.00009 -0.00006 60 3PZ 0.00001 0.00002 -0.00002 0.00005 -0.00004 61 7 H 1S 0.00038 -0.00010 -0.00098 -0.00300 0.00207 62 2S 0.00060 -0.00033 -0.00204 -0.00636 0.00444 63 3PX 0.00004 -0.00001 -0.00011 -0.00002 0.00002 64 3PY 0.00003 -0.00002 -0.00018 -0.00009 0.00006 65 3PZ -0.00001 -0.00002 0.00002 0.00005 -0.00004 66 8 O 1S 0.00247 0.00215 0.00705 0.00000 0.00000 67 2S -0.00527 -0.00428 -0.01597 0.00000 0.00000 68 2PX 0.01071 0.01156 0.01939 0.00000 0.00000 69 2PY -0.01666 -0.00419 0.01380 0.00000 0.00000 70 2PZ 0.00000 0.00000 0.00000 0.03128 -0.01834 71 3S -0.00242 -0.00282 -0.02179 0.00000 0.00000 72 3PX 0.00637 0.00602 0.00938 0.00000 0.00000 73 3PY -0.01115 -0.00310 0.00804 0.00000 0.00000 74 3PZ 0.00000 0.00000 0.00000 0.02256 -0.01484 75 4XX -0.00018 -0.00055 -0.00026 0.00000 0.00000 76 4YY -0.00085 -0.00013 0.00108 0.00000 0.00000 77 4ZZ 0.00028 0.00037 0.00019 0.00000 0.00000 78 4XY 0.00042 0.00073 0.00070 0.00000 0.00000 79 4XZ 0.00000 0.00000 0.00000 -0.00047 -0.00014 80 4YZ 0.00000 0.00000 0.00000 0.00119 -0.00047 81 9 O 1S -0.00156 -0.00028 -0.00065 0.00000 0.00000 82 2S 0.00252 0.00064 0.00110 0.00000 0.00000 83 2PX -0.00522 0.00004 -0.01083 0.00000 0.00000 84 2PY -0.00640 -0.00023 -0.00569 0.00000 0.00000 85 2PZ 0.00000 0.00000 0.00000 0.00573 -0.00082 86 3S 0.00360 0.00124 0.00114 0.00000 0.00000 87 3PX -0.00284 -0.00006 -0.00628 0.00000 0.00000 88 3PY -0.00485 -0.00033 -0.00372 0.00000 0.00000 89 3PZ 0.00000 0.00000 0.00000 0.00451 -0.00246 90 4XX 0.00027 -0.00002 -0.00034 0.00000 0.00000 91 4YY 0.00009 -0.00006 0.00055 0.00000 0.00000 92 4ZZ -0.00028 0.00006 -0.00020 0.00000 0.00000 93 4XY 0.00052 -0.00019 0.00051 0.00000 0.00000 94 4XZ 0.00000 0.00000 0.00000 -0.00004 -0.00044 95 4YZ 0.00000 0.00000 0.00000 -0.00019 -0.00022 16 17 18 19 20 16 2 C 1S 2.05178 17 2S -0.06711 0.33830 18 2PX 0.01760 -0.02970 0.33421 19 2PY 0.00775 -0.01378 -0.04335 0.42657 20 2PZ -0.00001 0.00002 0.00001 -0.00001 0.39474 21 3S -0.14215 0.24518 -0.06887 -0.00909 0.00000 22 3PX 0.02013 -0.04125 0.07915 -0.01229 -0.00001 23 3PY 0.00669 -0.00535 -0.01116 0.09181 0.00002 24 3PZ -0.00001 0.00003 0.00003 -0.00002 0.26427 25 4XX -0.01531 -0.00568 0.01925 0.01654 0.00000 26 4YY -0.01714 -0.00170 -0.00936 -0.01004 0.00000 27 4ZZ -0.01080 -0.01790 -0.00282 -0.00119 0.00000 28 4XY 0.00142 -0.00368 0.01752 -0.00263 0.00000 29 4XZ 0.00000 0.00000 -0.00001 0.00000 0.00181 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.01528 31 3 C 1S -0.00312 0.00581 0.00801 -0.00832 0.00000 32 2S 0.00664 -0.01633 -0.02017 0.02785 -0.00001 33 2PX -0.01441 0.03543 0.03917 -0.02314 0.00000 34 2PY 0.00154 -0.00279 -0.05115 -0.01714 0.00001 35 2PZ 0.00000 0.00000 0.00000 -0.00001 -0.01727 36 3S 0.01110 -0.01308 -0.02886 0.04222 -0.00001 37 3PX -0.01108 0.01874 0.02219 -0.01860 -0.00002 38 3PY 0.00084 -0.00337 -0.04469 0.00004 0.00001 39 3PZ 0.00000 0.00000 0.00001 -0.00001 -0.02379 40 4XX -0.00103 0.00270 0.01122 0.00203 0.00000 41 4YY 0.00206 -0.00467 -0.01126 -0.00456 0.00000 42 4ZZ -0.00106 0.00242 0.00380 0.00200 0.00000 43 4XY 0.00065 -0.00150 -0.00288 0.00183 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00081 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00630 46 4 H 1S 0.01728 -0.03832 0.00444 0.04751 0.00003 47 2S 0.01829 -0.03828 0.02273 0.07718 0.00005 48 3PX 0.00084 -0.00142 -0.00048 0.00169 0.00000 49 3PY -0.00069 0.00138 -0.00159 -0.00343 0.00000 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00871 51 5 H 1S -0.07159 0.14218 -0.17816 0.19140 0.00001 52 2S -0.02423 0.05411 -0.14451 0.16158 -0.00001 53 3PX -0.00425 0.00740 -0.00215 0.00789 0.00000 54 3PY 0.00426 -0.00827 0.00720 -0.00208 0.00000 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.01019 56 6 H 1S -0.00375 0.00911 0.01741 0.00558 -0.00491 57 2S -0.00384 0.00963 0.02210 -0.00217 -0.02933 58 3PX 0.00006 0.00030 0.00088 -0.00032 -0.00069 59 3PY 0.00004 -0.00001 -0.00085 -0.00020 -0.00073 60 3PZ 0.00003 0.00013 0.00023 -0.00011 -0.00016 61 7 H 1S -0.00375 0.00910 0.01738 0.00558 0.00490 62 2S -0.00384 0.00962 0.02205 -0.00218 0.02937 63 3PX 0.00006 0.00030 0.00088 -0.00032 0.00069 64 3PY 0.00004 -0.00001 -0.00085 -0.00020 0.00073 65 3PZ -0.00003 -0.00013 -0.00023 0.00011 -0.00016 66 8 O 1S -0.00181 0.00452 0.00987 -0.00247 0.00000 67 2S 0.00716 -0.01464 -0.02183 0.01844 0.00001 68 2PX -0.00759 0.01721 -0.01852 -0.05662 -0.00001 69 2PY 0.02348 -0.05754 -0.02725 0.05091 0.00002 70 2PZ 0.00001 -0.00001 -0.00002 0.00001 -0.16123 71 3S -0.00200 -0.00335 -0.06361 -0.02343 -0.00003 72 3PX -0.00620 0.01178 -0.00901 -0.03735 0.00001 73 3PY 0.01481 -0.03960 -0.02444 0.03183 0.00000 74 3PZ 0.00000 -0.00001 -0.00002 0.00001 -0.14891 75 4XX 0.00076 -0.00059 0.00201 0.00196 0.00000 76 4YY 0.00127 -0.00231 0.00051 0.00197 0.00000 77 4ZZ 0.00082 -0.00080 0.00078 0.00405 0.00000 78 4XY 0.00124 -0.00289 -0.00202 0.00698 0.00000 79 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00687 80 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00182 81 9 O 1S 0.00559 -0.00578 -0.03578 -0.00820 0.00001 82 2S -0.00733 0.00540 0.08391 0.02802 -0.00002 83 2PX 0.06371 -0.13511 -0.30762 -0.12846 0.00005 84 2PY 0.02748 -0.06028 -0.12620 -0.04186 0.00004 85 2PZ -0.00001 0.00002 0.00007 0.00003 0.05824 86 3S 0.00137 -0.01939 0.06592 -0.03224 0.00000 87 3PX 0.03424 -0.06981 -0.16753 -0.07267 0.00001 88 3PY 0.02259 -0.04608 -0.08865 -0.02943 0.00003 89 3PZ -0.00001 0.00001 0.00004 0.00002 0.00616 90 4XX -0.00575 0.00970 0.00098 0.00912 0.00000 91 4YY -0.00045 0.00113 0.00680 0.00015 0.00000 92 4ZZ 0.00358 -0.00523 -0.00403 0.00212 0.00000 93 4XY -0.00571 0.01088 0.01632 -0.00392 0.00000 94 4XZ 0.00000 0.00000 -0.00001 0.00000 -0.01055 95 4YZ 0.00000 0.00000 -0.00001 0.00000 -0.00679 21 22 23 24 25 21 3S 0.21932 22 3PX -0.04005 0.03179 23 3PY -0.01479 0.00070 0.02809 24 3PZ 0.00000 -0.00001 0.00002 0.17954 25 4XX -0.00746 0.00280 0.00252 0.00000 0.00272 26 4YY 0.00044 -0.00024 -0.00098 0.00000 -0.00124 27 4ZZ -0.01076 0.00113 -0.00043 0.00000 0.00001 28 4XY -0.00707 0.00408 0.00138 0.00000 0.00083 29 4XZ 0.00000 0.00000 0.00000 0.00021 0.00000 30 4YZ 0.00000 0.00000 0.00000 -0.01039 0.00000 31 3 C 1S 0.00737 0.00496 -0.00560 0.00000 -0.00069 32 2S -0.01537 -0.00612 0.01032 -0.00001 0.00226 33 2PX 0.06159 0.02152 0.00766 0.00000 -0.00892 34 2PY 0.01971 -0.03973 -0.02932 0.00000 0.00221 35 2PZ 0.00002 0.00000 -0.00001 -0.01084 0.00000 36 3S -0.00563 -0.00216 0.01347 -0.00001 -0.00022 37 3PX 0.02399 0.00765 0.00068 -0.00001 -0.00264 38 3PY 0.00780 -0.01253 -0.00484 0.00001 -0.00203 39 3PZ 0.00001 0.00001 -0.00001 -0.02134 0.00000 40 4XX -0.00094 0.00318 -0.00002 0.00000 0.00087 41 4YY -0.00365 -0.00473 -0.00167 0.00000 -0.00012 42 4ZZ 0.00374 0.00218 0.00108 0.00000 -0.00043 43 4XY -0.00106 0.00365 0.00288 0.00000 -0.00092 44 4XZ -0.00001 0.00000 0.00000 0.00244 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00478 0.00000 46 4 H 1S -0.06089 0.00599 0.02033 0.00002 0.00426 47 2S -0.05506 0.00536 0.02140 0.00004 0.00733 48 3PX -0.00177 0.00054 0.00067 0.00000 0.00003 49 3PY 0.00033 -0.00048 -0.00045 0.00000 -0.00021 50 3PZ 0.00000 0.00000 0.00000 0.00579 0.00000 51 5 H 1S 0.12648 -0.05666 0.03840 0.00000 -0.00306 52 2S 0.05541 -0.03769 0.03236 -0.00002 -0.00157 53 3PX 0.00536 -0.00138 0.00180 0.00000 0.00017 54 3PY -0.00677 0.00252 -0.00058 0.00000 0.00042 55 3PZ 0.00000 0.00000 0.00000 0.00691 0.00000 56 6 H 1S 0.01532 0.00877 0.00679 -0.00827 -0.00150 57 2S 0.01417 0.00897 0.00323 -0.03011 -0.00133 58 3PX 0.00050 0.00040 -0.00007 -0.00050 -0.00008 59 3PY 0.00037 -0.00056 -0.00042 -0.00056 0.00002 60 3PZ 0.00050 0.00014 0.00028 -0.00019 -0.00007 61 7 H 1S 0.01530 0.00875 0.00678 0.00827 -0.00150 62 2S 0.01413 0.00892 0.00323 0.03015 -0.00134 63 3PX 0.00050 0.00040 -0.00007 0.00050 -0.00008 64 3PY 0.00037 -0.00056 -0.00042 0.00056 0.00002 65 3PZ -0.00050 -0.00014 -0.00028 -0.00019 0.00007 66 8 O 1S -0.02088 0.00051 0.00897 0.00000 -0.00003 67 2S 0.04323 0.00315 -0.01776 0.00000 0.00021 68 2PX 0.01382 -0.03175 -0.01249 0.00000 0.00085 69 2PY -0.12396 0.04121 0.05258 0.00001 -0.00157 70 2PZ 0.00002 0.00003 -0.00001 -0.14925 0.00000 71 3S 0.07748 -0.01666 -0.03550 -0.00003 -0.00348 72 3PX 0.01115 -0.01947 -0.00975 0.00001 0.00051 73 3PY -0.08187 0.02629 0.03510 0.00000 -0.00178 74 3PZ 0.00002 0.00002 -0.00001 -0.12910 0.00000 75 4XX -0.00050 0.00160 0.00100 0.00000 -0.00007 76 4YY -0.00699 0.00207 0.00231 0.00000 0.00022 77 4ZZ -0.00065 -0.00056 0.00091 0.00000 0.00022 78 4XY -0.00095 -0.00203 0.00109 0.00000 0.00050 79 4XZ 0.00000 0.00000 0.00000 -0.00385 0.00000 80 4YZ 0.00000 0.00000 0.00000 -0.00285 0.00000 81 9 O 1S 0.02982 0.00694 -0.01310 0.00000 -0.00593 82 2S -0.08054 -0.02005 0.02787 0.00000 0.01467 83 2PX -0.06462 -0.07530 -0.03357 0.00001 -0.01827 84 2PY -0.05275 0.01334 0.04587 0.00002 -0.02212 85 2PZ 0.00008 0.00007 -0.00003 0.01735 0.00001 86 3S -0.10637 -0.02659 0.02372 0.00001 0.01113 87 3PX -0.03304 -0.04010 -0.01700 -0.00001 -0.01058 88 3PY -0.04088 0.00832 0.02983 0.00001 -0.01469 89 3PZ 0.00005 0.00005 -0.00002 -0.01138 0.00001 90 4XX 0.00737 -0.00053 0.00246 0.00000 0.00018 91 4YY 0.00075 -0.00006 -0.00293 0.00000 0.00119 92 4ZZ -0.00160 0.00089 0.00051 0.00000 -0.00049 93 4XY 0.00673 0.00342 -0.00137 0.00000 0.00059 94 4XZ 0.00000 0.00000 0.00000 -0.00664 0.00000 95 4YZ 0.00000 0.00000 0.00000 -0.00369 0.00000 26 27 28 29 30 26 4YY 0.00115 27 4ZZ 0.00037 0.00116 28 4XY -0.00027 -0.00008 0.00228 29 4XZ 0.00000 0.00000 0.00000 0.00120 30 4YZ 0.00000 0.00000 0.00000 0.00067 0.00118 31 3 C 1S 0.00083 -0.00072 0.00219 0.00000 0.00000 32 2S -0.00198 0.00106 -0.00512 0.00000 0.00000 33 2PX 0.00404 -0.00039 0.00868 0.00000 0.00000 34 2PY -0.00269 0.00151 -0.01180 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 -0.00044 -0.00067 36 3S -0.00125 0.00142 -0.00540 0.00000 0.00000 37 3PX 0.00146 -0.00066 0.00372 0.00000 0.00000 38 3PY 0.00111 0.00086 -0.00553 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00326 0.00198 40 4XX -0.00033 -0.00038 -0.00017 0.00000 0.00000 41 4YY 0.00010 0.00030 -0.00001 0.00000 0.00000 42 4ZZ 0.00019 -0.00006 0.00045 0.00000 0.00000 43 4XY 0.00076 0.00005 0.00044 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 -0.00110 -0.00052 45 4YZ 0.00000 0.00000 0.00000 0.00073 0.00050 46 4 H 1S 0.00066 0.00077 0.00670 0.00000 0.00000 47 2S -0.00262 0.00068 0.00543 0.00000 -0.00001 48 3PX 0.00016 0.00003 0.00007 0.00000 0.00000 49 3PY 0.00021 -0.00006 0.00018 0.00000 0.00000 50 3PZ 0.00000 0.00000 0.00000 -0.00019 -0.00054 51 5 H 1S -0.00063 -0.00612 -0.01245 0.00000 0.00000 52 2S -0.00014 -0.00196 -0.01138 0.00000 0.00000 53 3PX -0.00018 -0.00040 -0.00010 0.00000 0.00000 54 3PY -0.00013 0.00035 0.00035 0.00000 0.00000 55 3PZ 0.00000 0.00000 0.00000 -0.00002 -0.00042 56 6 H 1S 0.00038 -0.00010 0.00098 0.00300 0.00207 57 2S 0.00060 -0.00033 0.00204 0.00636 0.00443 58 3PX 0.00004 -0.00001 0.00011 0.00002 0.00002 59 3PY -0.00003 0.00002 -0.00018 -0.00009 -0.00006 60 3PZ 0.00001 0.00002 0.00002 0.00005 0.00004 61 7 H 1S 0.00038 -0.00010 0.00098 -0.00300 -0.00207 62 2S 0.00059 -0.00033 0.00204 -0.00636 -0.00443 63 3PX 0.00004 -0.00001 0.00011 -0.00002 -0.00002 64 3PY -0.00003 0.00002 -0.00018 0.00009 0.00006 65 3PZ -0.00001 -0.00002 -0.00002 0.00005 0.00004 66 8 O 1S -0.00156 -0.00028 0.00065 0.00000 0.00000 67 2S 0.00252 0.00064 -0.00110 0.00000 0.00000 68 2PX -0.00522 0.00004 0.01083 0.00000 0.00000 69 2PY 0.00641 0.00023 -0.00569 0.00000 0.00000 70 2PZ 0.00000 0.00000 0.00000 0.00573 0.00082 71 3S 0.00360 0.00124 -0.00113 0.00000 0.00000 72 3PX -0.00284 -0.00006 0.00628 0.00000 0.00000 73 3PY 0.00485 0.00033 -0.00372 0.00000 0.00000 74 3PZ 0.00000 0.00000 0.00000 0.00451 0.00246 75 4XX 0.00027 -0.00002 0.00034 0.00000 0.00000 76 4YY 0.00009 -0.00006 -0.00055 0.00000 0.00000 77 4ZZ -0.00028 0.00006 0.00020 0.00000 0.00000 78 4XY -0.00052 0.00019 0.00051 0.00000 0.00000 79 4XZ 0.00000 0.00000 0.00000 -0.00004 0.00044 80 4YZ 0.00000 0.00000 0.00000 0.00019 -0.00022 81 9 O 1S 0.00247 0.00215 -0.00705 0.00000 0.00000 82 2S -0.00527 -0.00428 0.01596 0.00000 0.00000 83 2PX 0.01071 0.01156 -0.01938 0.00001 0.00001 84 2PY 0.01664 0.00418 0.01381 0.00001 0.00000 85 2PZ 0.00000 -0.00001 0.00001 0.03127 0.01833 86 3S -0.00243 -0.00282 0.02178 -0.00001 -0.00001 87 3PX 0.00637 0.00602 -0.00938 0.00001 0.00000 88 3PY 0.01114 0.00310 0.00804 0.00001 0.00000 89 3PZ 0.00000 -0.00001 0.00001 0.02256 0.01483 90 4XX -0.00018 -0.00055 0.00026 0.00000 0.00000 91 4YY -0.00085 -0.00013 -0.00108 0.00000 0.00000 92 4ZZ 0.00028 0.00037 -0.00019 0.00000 0.00000 93 4XY -0.00042 -0.00073 0.00070 0.00000 0.00000 94 4XZ 0.00000 0.00000 0.00000 -0.00047 0.00014 95 4YZ 0.00000 0.00000 0.00000 -0.00119 -0.00047 31 32 33 34 35 31 3 C 1S 2.05047 32 2S -0.06868 0.35312 33 2PX -0.02066 0.03704 0.37063 34 2PY 0.00000 0.00000 -0.00003 0.28475 35 2PZ -0.00001 0.00001 -0.00003 0.00000 0.46222 36 3S -0.14793 0.25708 0.06432 -0.00002 0.00003 37 3PX -0.01213 0.02659 0.13009 0.00000 -0.00001 38 3PY 0.00000 -0.00001 0.00000 0.07157 0.00000 39 3PZ -0.00001 0.00001 -0.00001 0.00000 0.14073 40 4XX -0.01453 -0.00634 -0.00950 0.00000 -0.00002 41 4YY -0.01277 -0.01096 -0.02181 0.00001 -0.00001 42 4ZZ -0.01427 -0.00664 0.02123 -0.00001 0.00002 43 4XY 0.00000 0.00000 0.00000 -0.02818 0.00000 44 4XZ 0.00000 0.00000 -0.00002 0.00000 0.02176 45 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 46 4 H 1S -0.00766 0.02128 -0.03009 -0.02995 -0.00001 47 2S -0.00751 0.02349 -0.05035 -0.03143 -0.00001 48 3PX -0.00012 0.00034 0.00062 0.00064 0.00000 49 3PY 0.00005 -0.00006 0.00000 -0.00008 0.00000 50 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00035 51 5 H 1S -0.00766 0.02128 -0.03008 0.02995 -0.00001 52 2S -0.00752 0.02349 -0.05033 0.03143 -0.00001 53 3PX -0.00012 0.00034 0.00062 -0.00064 0.00000 54 3PY -0.00005 0.00006 0.00000 -0.00008 0.00000 55 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00035 56 6 H 1S -0.06296 0.13167 0.13572 -0.00002 -0.24080 57 2S -0.01635 0.04478 0.10369 -0.00001 -0.21115 58 3PX 0.00245 -0.00515 0.00194 0.00000 0.00677 59 3PY 0.00000 0.00000 0.00000 0.00391 0.00000 60 3PZ -0.00488 0.00980 0.00640 0.00000 -0.00436 61 7 H 1S -0.06296 0.13166 0.13556 -0.00002 0.24089 62 2S -0.01634 0.04476 0.10357 -0.00002 0.21122 63 3PX 0.00245 -0.00515 0.00195 0.00000 -0.00676 64 3PY 0.00000 0.00000 0.00000 0.00391 0.00000 65 3PZ 0.00488 -0.00980 -0.00640 0.00000 -0.00436 66 8 O 1S 0.00246 -0.00072 0.02053 0.02533 0.00001 67 2S -0.00351 -0.00226 -0.04869 -0.05991 -0.00001 68 2PX -0.03338 0.06883 -0.11403 -0.18422 -0.00003 69 2PY -0.05566 0.12280 -0.20286 -0.21659 -0.00006 70 2PZ -0.00001 0.00002 -0.00002 -0.00003 -0.00578 71 3S 0.02135 -0.05061 -0.04063 -0.03604 -0.00002 72 3PX -0.01007 0.02246 -0.05723 -0.08585 -0.00002 73 3PY -0.03374 0.07346 -0.12314 -0.13621 -0.00004 74 3PZ 0.00000 0.00001 -0.00001 -0.00002 -0.02462 75 4XX -0.00071 0.00029 0.00984 0.00085 0.00000 76 4YY -0.00675 0.01225 -0.01586 -0.01039 0.00000 77 4ZZ 0.00156 -0.00288 0.00378 0.00280 0.00000 78 4XY -0.00466 0.00887 -0.00220 -0.00591 0.00000 79 4XZ 0.00000 0.00000 0.00000 0.00000 0.00753 80 4YZ 0.00000 0.00000 0.00000 0.00000 0.00694 81 9 O 1S 0.00246 -0.00072 0.02053 -0.02535 0.00001 82 2S -0.00352 -0.00225 -0.04869 0.05994 -0.00002 83 2PX -0.03338 0.06884 -0.11397 0.18423 -0.00004 84 2PY 0.05568 -0.12285 0.20287 -0.21663 0.00007 85 2PZ -0.00001 0.00002 -0.00003 0.00006 -0.00576 86 3S 0.02135 -0.05061 -0.04062 0.03604 -0.00001 87 3PX -0.01007 0.02246 -0.05719 0.08585 -0.00002 88 3PY 0.03375 -0.07349 0.12314 -0.13622 0.00004 89 3PZ 0.00000 0.00001 -0.00002 0.00004 -0.02461 90 4XX -0.00070 0.00028 0.00984 -0.00085 0.00000 91 4YY -0.00675 0.01225 -0.01586 0.01039 -0.00001 92 4ZZ 0.00156 -0.00288 0.00378 -0.00280 0.00000 93 4XY 0.00466 -0.00887 0.00220 -0.00591 0.00000 94 4XZ 0.00000 0.00000 0.00000 0.00000 0.00753 95 4YZ 0.00000 0.00000 0.00000 -0.00001 -0.00694 36 37 38 39 40 36 3S 0.21941 37 3PX 0.02326 0.04991 38 3PY -0.00001 0.00000 0.02576 39 3PZ 0.00001 0.00000 0.00000 0.05800 40 4XX -0.00438 -0.00335 0.00000 0.00000 0.00150 41 4YY -0.01278 -0.00699 0.00000 0.00000 -0.00029 42 4ZZ 0.00003 0.00644 0.00000 0.00000 -0.00004 43 4XY 0.00000 0.00000 -0.00513 0.00000 0.00000 44 4XZ 0.00000 -0.00001 0.00000 0.00194 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S 0.03026 -0.01602 -0.02399 -0.00001 -0.00162 47 2S 0.02970 -0.02361 -0.02447 -0.00002 -0.00034 48 3PX 0.00061 0.00018 0.00013 0.00000 0.00004 49 3PY 0.00019 -0.00003 -0.00054 0.00000 -0.00017 50 3PZ 0.00000 0.00000 0.00000 -0.00083 0.00000 51 5 H 1S 0.03026 -0.01602 0.02398 -0.00001 -0.00162 52 2S 0.02970 -0.02360 0.02447 0.00000 -0.00034 53 3PX 0.00061 0.00018 -0.00013 0.00000 0.00004 54 3PY -0.00019 0.00003 -0.00054 0.00000 0.00017 55 3PZ 0.00000 0.00000 0.00000 -0.00083 0.00000 56 6 H 1S 0.11140 0.05198 -0.00001 -0.06099 -0.00394 57 2S 0.04132 0.03859 0.00000 -0.03670 -0.00217 58 3PX -0.00332 0.00038 0.00000 0.00219 0.00006 59 3PY 0.00000 0.00000 0.00102 0.00000 0.00000 60 3PZ 0.00755 0.00271 0.00000 -0.00113 -0.00029 61 7 H 1S 0.11140 0.05193 -0.00001 0.06102 -0.00395 62 2S 0.04132 0.03856 0.00000 0.03671 -0.00218 63 3PX -0.00332 0.00038 0.00000 -0.00219 0.00006 64 3PY 0.00000 0.00000 0.00102 0.00000 0.00000 65 3PZ -0.00755 -0.00271 0.00000 -0.00113 0.00029 66 8 O 1S 0.03081 -0.00416 0.00191 0.00000 0.00084 67 2S -0.07871 0.01006 -0.00108 -0.00001 -0.00077 68 2PX 0.03319 -0.03876 -0.07670 -0.00001 -0.01196 69 2PY 0.09195 -0.07150 -0.02270 -0.00002 0.01211 70 2PZ 0.00000 -0.00002 -0.00002 0.07932 0.00001 71 3S -0.13270 0.01708 0.00555 0.00000 -0.00507 72 3PX 0.00373 -0.01859 -0.03888 -0.00001 -0.00676 73 3PY 0.05491 -0.04329 -0.01196 -0.00001 0.00761 74 3PZ 0.00000 -0.00001 -0.00001 0.05274 0.00001 75 4XX 0.00098 0.00363 0.00026 0.00000 -0.00006 76 4YY 0.00907 -0.00546 -0.00127 0.00000 0.00086 77 4ZZ 0.00001 0.00042 -0.00008 0.00000 -0.00019 78 4XY 0.00595 -0.00063 -0.00316 0.00000 -0.00086 79 4XZ 0.00000 0.00000 0.00000 0.00147 0.00000 80 4YZ 0.00000 0.00000 0.00000 0.00501 0.00000 81 9 O 1S 0.03082 -0.00417 -0.00191 0.00000 0.00084 82 2S -0.07871 0.01007 0.00108 0.00000 -0.00077 83 2PX 0.03320 -0.03872 0.07671 -0.00001 -0.01196 84 2PY -0.09195 0.07149 -0.02271 0.00002 -0.01211 85 2PZ 0.00001 -0.00002 0.00003 0.07935 0.00001 86 3S -0.13270 0.01709 -0.00556 -0.00001 -0.00507 87 3PX 0.00373 -0.01857 0.03889 0.00000 -0.00676 88 3PY -0.05491 0.04328 -0.01196 0.00002 -0.00761 89 3PZ 0.00001 -0.00001 0.00002 0.05276 0.00000 90 4XX 0.00097 0.00363 -0.00026 0.00000 -0.00006 91 4YY 0.00907 -0.00546 0.00127 0.00000 0.00086 92 4ZZ 0.00001 0.00042 0.00008 0.00000 -0.00019 93 4XY -0.00595 0.00063 -0.00316 0.00000 0.00086 94 4XZ 0.00000 0.00000 0.00000 0.00147 0.00000 95 4YZ 0.00000 0.00000 0.00000 -0.00501 0.00000 41 42 43 44 45 41 4YY 0.00318 42 4ZZ -0.00142 0.00175 43 4XY 0.00000 0.00000 0.00336 44 4XZ 0.00000 0.00000 0.00000 0.00253 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00128 46 4 H 1S 0.00070 -0.00075 -0.00039 0.00000 0.00000 47 2S 0.00107 -0.00189 -0.00067 0.00001 0.00000 48 3PX -0.00015 0.00009 -0.00002 0.00000 0.00000 49 3PY 0.00013 -0.00002 -0.00008 0.00000 0.00000 50 3PZ 0.00000 0.00000 0.00000 0.00010 -0.00015 51 5 H 1S 0.00070 -0.00075 0.00039 0.00000 0.00000 52 2S 0.00108 -0.00189 0.00067 0.00000 0.00000 53 3PX -0.00015 0.00009 0.00002 0.00000 0.00000 54 3PY -0.00013 0.00002 -0.00008 0.00000 0.00000 55 3PZ 0.00000 0.00000 0.00000 0.00010 0.00015 56 6 H 1S -0.01200 0.00539 0.00000 -0.01517 0.00000 57 2S -0.00772 0.00518 0.00000 -0.01844 0.00001 58 3PX -0.00006 0.00026 0.00000 0.00028 0.00000 59 3PY 0.00000 0.00000 -0.00038 0.00000 -0.00015 60 3PZ -0.00054 0.00013 0.00000 -0.00027 0.00000 61 7 H 1S -0.01200 0.00541 0.00000 0.01516 0.00000 62 2S -0.00772 0.00521 0.00000 0.01844 -0.00001 63 3PX -0.00006 0.00026 0.00000 -0.00028 0.00000 64 3PY 0.00000 0.00000 -0.00038 0.00000 0.00015 65 3PZ 0.00054 -0.00013 0.00000 -0.00027 0.00000 66 8 O 1S -0.00580 0.00403 -0.00548 0.00000 0.00000 67 2S 0.01413 -0.00834 0.01318 0.00000 0.00000 68 2PX 0.01967 -0.01214 0.01039 0.00000 0.00001 69 2PY -0.00315 -0.01139 0.02761 0.00001 0.00001 70 2PZ 0.00001 -0.00002 0.00001 -0.02594 -0.02232 71 3S 0.02204 -0.00937 0.01147 0.00000 0.00000 72 3PX 0.01158 -0.00634 0.00408 0.00000 0.00000 73 3PY -0.00212 -0.00683 0.01786 0.00000 0.00001 74 3PZ 0.00001 -0.00001 0.00000 -0.01982 -0.01577 75 4XX -0.00073 0.00063 0.00001 0.00000 0.00000 76 4YY -0.00022 -0.00098 0.00125 0.00000 0.00000 77 4ZZ -0.00024 0.00040 -0.00056 0.00000 0.00000 78 4XY 0.00077 -0.00049 0.00019 0.00000 0.00000 79 4XZ 0.00000 0.00000 0.00000 0.00072 0.00037 80 4YZ 0.00000 0.00000 0.00000 -0.00065 -0.00088 81 9 O 1S -0.00580 0.00403 0.00548 0.00000 0.00000 82 2S 0.01414 -0.00835 -0.01318 0.00000 -0.00001 83 2PX 0.01968 -0.01215 -0.01038 0.00000 -0.00001 84 2PY 0.00315 0.01140 0.02761 -0.00001 0.00001 85 2PZ 0.00001 -0.00002 -0.00001 -0.02595 0.02233 86 3S 0.02205 -0.00937 -0.01147 0.00001 -0.00001 87 3PX 0.01159 -0.00634 -0.00407 0.00000 0.00000 88 3PY 0.00212 0.00683 0.01787 -0.00001 0.00001 89 3PZ 0.00001 -0.00001 -0.00001 -0.01983 0.01578 90 4XX -0.00073 0.00063 -0.00001 0.00000 0.00000 91 4YY -0.00022 -0.00098 -0.00125 0.00000 0.00000 92 4ZZ -0.00024 0.00040 0.00056 0.00000 0.00000 93 4XY -0.00077 0.00049 0.00018 0.00000 0.00000 94 4XZ 0.00000 0.00000 0.00000 0.00072 -0.00037 95 4YZ 0.00000 0.00000 0.00000 0.00065 -0.00088 46 47 48 49 50 46 4 H 1S 0.21985 47 2S 0.15934 0.12871 48 3PX 0.00714 0.00443 0.00033 49 3PY 0.00729 0.00443 0.00025 0.00034 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00027 51 5 H 1S -0.00463 0.00207 0.00032 -0.00049 0.00000 52 2S 0.00206 0.00743 0.00076 -0.00080 0.00000 53 3PX 0.00032 0.00076 0.00000 -0.00002 0.00000 54 3PY 0.00049 0.00080 0.00002 -0.00006 0.00000 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00023 56 6 H 1S -0.00377 -0.00891 0.00040 -0.00019 -0.00038 57 2S -0.00986 -0.01392 0.00022 -0.00024 -0.00124 58 3PX -0.00058 -0.00065 0.00000 -0.00001 -0.00002 59 3PY -0.00052 -0.00052 0.00001 0.00000 0.00002 60 3PZ -0.00017 -0.00039 0.00001 -0.00001 -0.00001 61 7 H 1S -0.00377 -0.00888 0.00040 -0.00019 0.00038 62 2S -0.00984 -0.01386 0.00022 -0.00024 0.00124 63 3PX -0.00058 -0.00065 0.00000 -0.00001 0.00002 64 3PY -0.00052 -0.00052 0.00001 0.00000 -0.00002 65 3PZ 0.00017 0.00039 -0.00001 0.00001 -0.00001 66 8 O 1S 0.01475 0.01761 -0.00081 0.00001 0.00000 67 2S -0.03323 -0.03828 0.00156 -0.00051 0.00000 68 2PX 0.03827 0.06530 -0.00498 0.00198 0.00000 69 2PY 0.01809 0.02031 0.00092 -0.00205 0.00000 70 2PZ -0.00001 -0.00007 0.00000 0.00000 -0.00005 71 3S -0.06992 -0.07150 0.00024 -0.00057 0.00000 72 3PX 0.01931 0.03246 -0.00264 0.00123 0.00000 73 3PY 0.01124 0.00999 0.00080 -0.00127 0.00000 74 3PZ -0.00002 -0.00005 0.00000 0.00000 -0.00097 75 4XX 0.00677 0.00322 0.00041 0.00025 0.00000 76 4YY -0.00011 0.00126 -0.00005 -0.00018 0.00000 77 4ZZ 0.00033 0.00124 -0.00009 -0.00005 0.00000 78 4XY 0.00449 0.00583 -0.00012 0.00008 0.00000 79 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00025 80 4YZ 0.00000 0.00000 0.00000 0.00000 0.00012 81 9 O 1S -0.00325 -0.00275 0.00029 0.00011 0.00000 82 2S 0.01095 0.01115 -0.00041 -0.00008 0.00000 83 2PX -0.02978 -0.05070 -0.00005 0.00146 0.00000 84 2PY -0.02525 -0.06088 0.00020 0.00023 0.00000 85 2PZ -0.00001 -0.00007 0.00000 0.00000 -0.00528 86 3S 0.01185 0.00292 -0.00087 0.00084 0.00000 87 3PX -0.01896 -0.03127 -0.00010 0.00080 0.00000 88 3PY -0.01762 -0.04094 0.00017 0.00007 0.00000 89 3PZ -0.00001 -0.00005 0.00000 0.00000 -0.00466 90 4XX -0.00068 -0.00056 0.00002 -0.00005 0.00000 91 4YY 0.00109 0.00331 -0.00002 -0.00005 0.00000 92 4ZZ 0.00061 0.00009 0.00007 -0.00001 0.00000 93 4XY -0.00149 -0.00035 -0.00010 -0.00003 0.00000 94 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00016 95 4YZ 0.00000 0.00000 0.00000 0.00000 0.00009 51 52 53 54 55 51 5 H 1S 0.21985 52 2S 0.15933 0.12871 53 3PX 0.00714 0.00443 0.00033 54 3PY -0.00729 -0.00443 -0.00025 0.00034 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00027 56 6 H 1S -0.00377 -0.00890 0.00040 0.00019 -0.00038 57 2S -0.00986 -0.01389 0.00022 0.00024 -0.00124 58 3PX -0.00058 -0.00065 0.00000 0.00001 -0.00002 59 3PY 0.00052 0.00052 -0.00001 0.00000 -0.00002 60 3PZ -0.00017 -0.00039 0.00001 0.00001 -0.00001 61 7 H 1S -0.00377 -0.00889 0.00040 0.00019 0.00038 62 2S -0.00985 -0.01389 0.00022 0.00024 0.00124 63 3PX -0.00058 -0.00065 0.00000 0.00001 0.00002 64 3PY 0.00052 0.00052 -0.00001 0.00000 0.00002 65 3PZ 0.00017 0.00039 -0.00001 -0.00001 -0.00001 66 8 O 1S -0.00325 -0.00275 0.00029 -0.00011 0.00000 67 2S 0.01094 0.01116 -0.00041 0.00008 0.00000 68 2PX -0.02977 -0.05069 -0.00005 -0.00146 0.00000 69 2PY 0.02526 0.06089 -0.00020 0.00023 0.00000 70 2PZ 0.00001 0.00003 0.00000 0.00000 -0.00528 71 3S 0.01183 0.00292 -0.00087 -0.00084 0.00000 72 3PX -0.01895 -0.03125 -0.00010 -0.00080 0.00000 73 3PY 0.01762 0.04094 -0.00017 0.00007 0.00000 74 3PZ 0.00001 0.00003 0.00000 0.00000 -0.00466 75 4XX -0.00068 -0.00056 0.00002 0.00005 0.00000 76 4YY 0.00109 0.00331 -0.00002 0.00005 0.00000 77 4ZZ 0.00061 0.00009 0.00007 0.00001 0.00000 78 4XY 0.00149 0.00035 0.00010 -0.00003 0.00000 79 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00016 80 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00009 81 9 O 1S 0.01475 0.01760 -0.00081 -0.00001 0.00000 82 2S -0.03323 -0.03827 0.00156 0.00051 0.00000 83 2PX 0.03826 0.06531 -0.00498 -0.00198 0.00000 84 2PY -0.01810 -0.02031 -0.00092 -0.00205 0.00000 85 2PZ -0.00001 0.00001 0.00000 0.00000 -0.00005 86 3S -0.06993 -0.07149 0.00024 0.00057 0.00000 87 3PX 0.01930 0.03246 -0.00264 -0.00123 0.00000 88 3PY -0.01123 -0.00998 -0.00080 -0.00127 0.00000 89 3PZ -0.00001 0.00001 0.00000 0.00000 -0.00097 90 4XX 0.00677 0.00322 0.00041 -0.00025 0.00000 91 4YY -0.00011 0.00126 -0.00005 0.00018 0.00000 92 4ZZ 0.00033 0.00124 -0.00009 0.00005 0.00000 93 4XY -0.00449 -0.00584 0.00012 0.00008 0.00000 94 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00025 95 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00012 56 57 58 59 60 56 6 H 1S 0.22682 57 2S 0.18302 0.18022 58 3PX -0.00449 -0.00281 0.00020 59 3PY 0.00000 0.00000 0.00000 0.00007 60 3PZ 0.00790 0.00507 -0.00017 0.00000 0.00040 61 7 H 1S -0.04423 -0.08192 0.00234 0.00000 0.00303 62 2S -0.08192 -0.11333 0.00287 0.00000 0.00035 63 3PX 0.00234 0.00287 0.00000 0.00000 -0.00005 64 3PY 0.00000 0.00000 0.00000 0.00004 0.00000 65 3PZ -0.00303 -0.00035 0.00005 0.00000 -0.00031 66 8 O 1S 0.00932 0.00374 0.00062 0.00029 -0.00014 67 2S -0.02239 -0.00927 -0.00112 -0.00059 -0.00003 68 2PX -0.02882 -0.03696 -0.00229 -0.00262 0.00034 69 2PY -0.01510 -0.03594 -0.00278 -0.00297 0.00003 70 2PZ 0.06911 0.14980 0.00060 0.00259 0.00112 71 3S -0.04216 -0.01491 -0.00065 -0.00023 -0.00096 72 3PX -0.01977 -0.02033 -0.00103 -0.00123 -0.00010 73 3PY -0.00928 -0.02169 -0.00167 -0.00186 -0.00001 74 3PZ 0.06181 0.12092 0.00017 0.00183 0.00103 75 4XX 0.00356 0.00287 0.00006 0.00001 0.00015 76 4YY -0.00033 -0.00259 -0.00026 -0.00014 0.00008 77 4ZZ 0.00022 0.00050 0.00009 0.00003 -0.00004 78 4XY 0.00150 -0.00041 -0.00018 -0.00008 0.00021 79 4XZ -0.00463 -0.00485 0.00011 -0.00004 -0.00008 80 4YZ -0.00123 0.00205 0.00012 0.00010 -0.00003 81 9 O 1S 0.00932 0.00374 0.00062 -0.00029 -0.00014 82 2S -0.02239 -0.00927 -0.00112 0.00059 -0.00003 83 2PX -0.02882 -0.03696 -0.00229 0.00262 0.00034 84 2PY 0.01511 0.03595 0.00278 -0.00297 -0.00003 85 2PZ 0.06912 0.14984 0.00060 -0.00259 0.00112 86 3S -0.04218 -0.01495 -0.00065 0.00022 -0.00096 87 3PX -0.01976 -0.02031 -0.00103 0.00123 -0.00010 88 3PY 0.00929 0.02169 0.00167 -0.00186 0.00001 89 3PZ 0.06183 0.12095 0.00017 -0.00183 0.00103 90 4XX 0.00356 0.00287 0.00006 -0.00001 0.00015 91 4YY -0.00033 -0.00259 -0.00026 0.00014 0.00008 92 4ZZ 0.00022 0.00051 0.00009 -0.00003 -0.00004 93 4XY -0.00150 0.00041 0.00018 -0.00008 -0.00021 94 4XZ -0.00463 -0.00485 0.00011 0.00004 -0.00008 95 4YZ 0.00123 -0.00205 -0.00012 0.00010 0.00003 61 62 63 64 65 61 7 H 1S 0.22682 62 2S 0.18304 0.18028 63 3PX -0.00448 -0.00281 0.00020 64 3PY 0.00000 0.00000 0.00000 0.00007 65 3PZ -0.00790 -0.00507 0.00017 0.00000 0.00040 66 8 O 1S 0.00932 0.00374 0.00062 0.00029 0.00014 67 2S -0.02239 -0.00925 -0.00112 -0.00059 0.00003 68 2PX -0.02881 -0.03694 -0.00229 -0.00262 -0.00034 69 2PY -0.01510 -0.03596 -0.00278 -0.00297 -0.00004 70 2PZ -0.06914 -0.14987 -0.00060 -0.00259 0.00112 71 3S -0.04217 -0.01493 -0.00065 -0.00022 0.00096 72 3PX -0.01976 -0.02031 -0.00103 -0.00123 0.00010 73 3PY -0.00929 -0.02171 -0.00167 -0.00186 0.00001 74 3PZ -0.06184 -0.12098 -0.00018 -0.00183 0.00103 75 4XX 0.00355 0.00287 0.00006 0.00001 -0.00015 76 4YY -0.00033 -0.00259 -0.00026 -0.00014 -0.00008 77 4ZZ 0.00023 0.00051 0.00009 0.00003 0.00004 78 4XY 0.00150 -0.00041 -0.00018 -0.00008 -0.00021 79 4XZ 0.00463 0.00485 -0.00011 0.00004 -0.00008 80 4YZ 0.00124 -0.00205 -0.00012 -0.00010 -0.00003 81 9 O 1S 0.00931 0.00374 0.00062 -0.00029 0.00014 82 2S -0.02239 -0.00926 -0.00112 0.00059 0.00003 83 2PX -0.02881 -0.03694 -0.00229 0.00262 -0.00034 84 2PY 0.01510 0.03595 0.00278 -0.00297 0.00004 85 2PZ -0.06915 -0.14992 -0.00060 0.00259 0.00112 86 3S -0.04214 -0.01488 -0.00065 0.00022 0.00096 87 3PX -0.01976 -0.02032 -0.00103 0.00123 0.00010 88 3PY 0.00928 0.02169 0.00167 -0.00186 -0.00001 89 3PZ -0.06186 -0.12102 -0.00017 0.00183 0.00103 90 4XX 0.00355 0.00286 0.00006 -0.00001 -0.00015 91 4YY -0.00033 -0.00259 -0.00026 0.00014 -0.00008 92 4ZZ 0.00022 0.00050 0.00009 -0.00003 0.00004 93 4XY -0.00150 0.00041 0.00018 -0.00008 0.00021 94 4XZ 0.00463 0.00485 -0.00011 -0.00004 -0.00008 95 4YZ -0.00124 0.00205 0.00012 -0.00010 0.00003 66 67 68 69 70 66 8 O 1S 2.07601 67 2S -0.17888 0.50664 68 2PX -0.01246 0.02315 0.53230 69 2PY 0.04002 -0.07825 -0.04137 0.65666 70 2PZ 0.00000 -0.00001 -0.00002 -0.00002 0.82947 71 3S -0.24595 0.59453 0.07314 -0.20312 0.00001 72 3PX -0.01138 0.02188 0.28192 -0.05245 -0.00003 73 3PY 0.02518 -0.04992 -0.04232 0.42460 -0.00001 74 3PZ 0.00000 0.00000 -0.00002 -0.00002 0.59760 75 4XX -0.01781 0.00305 -0.01102 -0.00397 0.00000 76 4YY -0.01274 -0.00793 0.00066 0.03985 0.00000 77 4ZZ -0.01096 -0.01142 0.00131 -0.00692 0.00000 78 4XY -0.00213 0.00464 0.02453 -0.00754 0.00000 79 4XZ 0.00000 0.00000 0.00000 0.00000 -0.01235 80 4YZ 0.00000 0.00000 0.00000 0.00000 0.03157 81 9 O 1S 0.00101 -0.00194 -0.00971 0.01003 0.00000 82 2S -0.00194 0.00467 0.01704 -0.02572 0.00001 83 2PX -0.00971 0.01704 -0.01411 0.00519 0.00001 84 2PY -0.01004 0.02572 -0.00514 0.13457 -0.00001 85 2PZ 0.00000 0.00000 0.00003 0.00001 0.05205 86 3S -0.01270 0.02625 0.07611 -0.05745 -0.00002 87 3PX -0.01135 0.02319 -0.00245 0.00298 0.00004 88 3PY -0.00414 0.01112 -0.01170 0.10496 0.00000 89 3PZ -0.00001 0.00000 0.00003 0.00000 0.04834 90 4XX 0.00022 -0.00039 -0.00450 -0.00519 0.00001 91 4YY 0.00041 -0.00131 0.00083 0.00224 0.00000 92 4ZZ -0.00015 0.00067 -0.00236 0.00058 0.00000 93 4XY 0.00111 -0.00255 0.00028 -0.00350 0.00000 94 4XZ 0.00000 0.00000 0.00000 0.00000 0.00069 95 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00105 71 72 73 74 75 71 3S 0.73756 72 3PX 0.05691 0.15150 73 3PY -0.12958 -0.04176 0.27566 74 3PZ 0.00002 -0.00002 -0.00001 0.43491 75 4XX 0.00209 -0.00567 -0.00207 0.00000 0.00091 76 4YY -0.01605 -0.00164 0.02539 0.00000 -0.00034 77 4ZZ -0.01167 0.00083 -0.00451 0.00000 0.00006 78 4XY 0.00701 0.01304 -0.00563 0.00000 -0.00031 79 4XZ 0.00000 0.00000 0.00000 -0.00833 0.00000 80 4YZ 0.00000 0.00000 0.00000 0.02197 0.00000 81 9 O 1S -0.01270 -0.01134 0.00414 0.00000 0.00022 82 2S 0.02626 0.02319 -0.01111 0.00001 -0.00039 83 2PX 0.07613 -0.00245 0.01174 0.00002 -0.00450 84 2PY 0.05749 -0.00295 0.10496 -0.00001 0.00519 85 2PZ 0.00008 0.00001 0.00002 0.04834 0.00000 86 3S 0.07927 0.06034 -0.02849 -0.00001 -0.00080 87 3PX 0.06035 0.00216 0.00713 0.00003 -0.00229 88 3PY 0.02852 -0.00710 0.07976 0.00000 0.00318 89 3PZ 0.00007 0.00001 0.00002 0.04685 0.00000 90 4XX -0.00080 -0.00229 -0.00318 0.00000 0.00031 91 4YY -0.00493 -0.00010 0.00028 0.00000 -0.00042 92 4ZZ 0.00064 -0.00151 0.00056 0.00000 0.00015 93 4XY -0.00412 0.00021 -0.00279 0.00000 0.00001 94 4XZ 0.00000 0.00000 0.00000 0.00088 0.00000 95 4YZ 0.00000 0.00000 0.00000 -0.00041 0.00000 76 77 78 79 80 76 4YY 0.00280 77 4ZZ -0.00026 0.00059 78 4XY -0.00030 0.00016 0.00161 79 4XZ 0.00000 0.00000 0.00000 0.00054 80 4YZ 0.00000 0.00000 0.00000 -0.00048 0.00137 81 9 O 1S 0.00041 -0.00015 -0.00111 0.00000 0.00000 82 2S -0.00131 0.00067 0.00255 0.00000 0.00000 83 2PX 0.00082 -0.00236 -0.00028 0.00000 0.00000 84 2PY -0.00224 -0.00058 -0.00351 0.00000 0.00000 85 2PZ 0.00000 -0.00001 0.00000 0.00069 0.00105 86 3S -0.00493 0.00064 0.00412 0.00000 0.00000 87 3PX -0.00010 -0.00151 -0.00021 0.00000 0.00000 88 3PY -0.00028 -0.00056 -0.00279 0.00000 0.00000 89 3PZ 0.00000 0.00000 0.00000 0.00088 0.00041 90 4XX -0.00042 0.00015 -0.00001 0.00000 0.00000 91 4YY 0.00083 -0.00016 0.00015 0.00000 0.00000 92 4ZZ -0.00016 0.00005 -0.00006 0.00000 0.00000 93 4XY -0.00015 0.00006 -0.00037 0.00000 0.00000 94 4XZ 0.00000 0.00000 0.00000 0.00032 0.00004 95 4YZ 0.00000 0.00000 0.00000 -0.00004 -0.00018 81 82 83 84 85 81 9 O 1S 2.07601 82 2S -0.17887 0.50664 83 2PX -0.01245 0.02314 0.53231 84 2PY -0.04002 0.07825 0.04140 0.65665 85 2PZ 0.00001 -0.00002 0.00001 0.00004 0.82948 86 3S -0.24594 0.59452 0.07308 0.20314 -0.00011 87 3PX -0.01138 0.02187 0.28194 0.05249 0.00003 88 3PY -0.02518 0.04993 0.04237 0.42457 0.00005 89 3PZ 0.00001 -0.00001 0.00001 0.00003 0.59761 90 4XX -0.01781 0.00305 -0.01101 0.00397 0.00000 91 4YY -0.01274 -0.00793 0.00066 -0.03985 0.00000 92 4ZZ -0.01096 -0.01142 0.00131 0.00692 0.00002 93 4XY 0.00213 -0.00464 -0.02453 -0.00754 0.00000 94 4XZ 0.00000 0.00000 0.00001 0.00000 -0.01234 95 4YZ 0.00000 0.00000 0.00000 0.00001 -0.03157 86 87 88 89 90 86 3S 0.73751 87 3PX 0.05688 0.15152 88 3PY 0.12960 0.04180 0.27563 89 3PZ -0.00007 0.00002 0.00004 0.43492 90 4XX 0.00210 -0.00567 0.00207 0.00000 0.00091 91 4YY -0.01605 -0.00164 -0.02538 0.00000 -0.00034 92 4ZZ -0.01167 0.00083 0.00451 0.00001 0.00006 93 4XY -0.00701 -0.01304 -0.00563 0.00000 0.00031 94 4XZ 0.00000 0.00000 0.00000 -0.00832 0.00000 95 4YZ 0.00000 0.00000 0.00000 -0.02197 0.00000 91 92 93 94 95 91 4YY 0.00280 92 4ZZ -0.00026 0.00059 93 4XY 0.00030 -0.00016 0.00161 94 4XZ 0.00000 0.00000 0.00000 0.00054 95 4YZ 0.00000 0.00000 0.00000 0.00047 0.00137 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05178 2 2S -0.01470 0.33829 3 2PX 0.00000 0.00000 0.33427 4 2PY 0.00000 0.00000 0.00000 0.42656 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.39471 6 3S -0.02619 0.19914 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.04509 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.05233 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.15055 10 4XX -0.00121 -0.00403 0.00000 0.00000 0.00000 11 4YY -0.00136 -0.00121 0.00000 0.00000 0.00000 12 4ZZ -0.00085 -0.01272 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 -0.00086 0.00000 -0.00376 0.00000 17 2S -0.00086 0.01673 0.00000 0.05051 0.00000 18 2PX 0.00000 0.00000 0.00526 0.00000 0.00000 19 2PY -0.00376 0.05051 0.00000 0.10183 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.03854 21 3S -0.00044 0.01075 0.00000 0.03798 0.00000 22 3PX 0.00000 0.00000 0.00816 0.00000 0.00000 23 3PY -0.00093 0.01325 0.00000 0.01177 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.05273 25 4XX 0.00001 -0.00100 0.00000 -0.00237 0.00000 26 4YY -0.00032 0.00367 0.00000 0.00214 0.00000 27 4ZZ 0.00000 -0.00042 0.00000 -0.00096 0.00000 28 4XY 0.00000 0.00000 0.00175 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 0.00371 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00013 -0.00032 -0.00014 0.00000 33 2PX 0.00000 -0.00057 -0.00116 -0.00024 0.00000 34 2PY 0.00000 -0.00001 -0.00052 -0.00001 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00006 36 3S 0.00010 -0.00099 -0.00238 -0.00107 0.00000 37 3PX 0.00032 -0.00364 -0.00375 -0.00124 0.00000 38 3PY 0.00001 -0.00020 -0.00299 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00115 40 4XX 0.00000 0.00004 0.00034 -0.00002 0.00000 41 4YY 0.00000 -0.00001 -0.00008 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00002 0.00000 0.00000 43 4XY 0.00000 0.00001 0.00004 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 46 4 H 1S -0.00258 0.04088 0.04686 0.05332 0.00000 47 2S -0.00229 0.02629 0.02640 0.03126 0.00000 48 3PX -0.00015 0.00154 0.00019 0.00209 0.00000 49 3PY -0.00016 0.00182 0.00191 0.00025 0.00000 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00166 51 5 H 1S 0.00000 -0.00018 -0.00002 -0.00047 0.00000 52 2S 0.00020 -0.00338 -0.00071 -0.00696 0.00000 53 3PX 0.00000 0.00000 0.00000 -0.00001 0.00000 54 3PY 0.00000 0.00001 0.00001 0.00003 0.00000 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 56 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 2S 0.00000 0.00015 0.00044 0.00001 0.00020 58 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00015 0.00044 0.00001 0.00020 63 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 8 O 1S 0.00000 -0.00005 -0.00068 -0.00006 0.00000 67 2S -0.00001 0.00051 0.01294 0.00163 0.00000 68 2PX -0.00031 0.01598 0.05100 0.01021 0.00000 69 2PY -0.00005 0.00268 0.01003 -0.00065 0.00000 70 2PZ 0.00000 0.00000 0.00000 0.00000 0.00265 71 3S 0.00006 -0.00530 0.01720 -0.00317 0.00000 72 3PX -0.00353 0.03206 0.04406 0.01273 0.00000 73 3PY -0.00088 0.00796 0.01553 -0.00402 0.00000 74 3PZ 0.00000 0.00000 0.00000 0.00000 0.00125 75 4XX -0.00020 0.00264 0.00030 0.00165 0.00000 76 4YY 0.00000 0.00012 0.00114 0.00000 0.00000 77 4ZZ 0.00000 -0.00041 -0.00046 0.00009 0.00000 78 4XY -0.00012 0.00138 0.00298 0.00022 0.00000 79 4XZ 0.00000 0.00000 0.00000 0.00000 0.00155 80 4YZ 0.00000 0.00000 0.00000 0.00000 0.00038 81 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 82 2S 0.00000 -0.00003 -0.00006 -0.00007 0.00000 83 2PX 0.00000 -0.00004 0.00005 -0.00027 0.00000 84 2PY 0.00000 -0.00017 -0.00013 -0.00030 0.00000 85 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00012 86 3S 0.00000 -0.00013 -0.00208 0.00107 0.00000 87 3PX 0.00004 -0.00075 0.00029 -0.00301 0.00000 88 3PY 0.00012 -0.00354 -0.00197 -0.00278 0.00000 89 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00378 90 4XX 0.00000 0.00000 0.00001 -0.00003 0.00000 91 4YY 0.00000 -0.00003 0.00001 -0.00004 0.00000 92 4ZZ 0.00000 0.00000 0.00000 -0.00002 0.00000 93 4XY 0.00000 0.00004 0.00003 0.00017 0.00000 94 4XZ 0.00000 0.00000 0.00000 0.00000 0.00002 95 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 6 7 8 9 10 6 3S 0.21930 7 3PX 0.00000 0.03179 8 3PY 0.00000 0.00000 0.02811 9 3PZ 0.00000 0.00000 0.00000 0.17950 10 4XX -0.00470 0.00000 0.00000 0.00000 0.00272 11 4YY 0.00027 0.00000 0.00000 0.00000 -0.00041 12 4ZZ -0.00678 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S -0.00044 0.00000 -0.00093 0.00000 0.00001 17 2S 0.01075 0.00000 0.01326 0.00000 -0.00100 18 2PX 0.00000 0.00816 0.00000 0.00000 0.00000 19 2PY 0.03798 0.00000 0.01177 0.00000 -0.00237 20 2PZ 0.00000 0.00000 0.00000 0.05273 0.00000 21 3S -0.01146 0.00000 0.00515 0.00000 -0.00220 22 3PX 0.00000 0.00333 0.00000 0.00000 0.00000 23 3PY 0.00514 0.00000 0.00045 0.00000 -0.00168 24 3PZ 0.00000 0.00000 0.00000 0.08336 0.00000 25 4XX -0.00220 0.00000 -0.00168 0.00000 0.00005 26 4YY 0.00308 0.00000 0.00077 0.00000 0.00000 27 4ZZ -0.00053 0.00000 -0.00048 0.00000 0.00001 28 4XY 0.00000 0.00035 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 0.00228 0.00000 31 3 C 1S 0.00006 0.00014 0.00005 0.00000 0.00000 32 2S -0.00117 -0.00119 -0.00062 0.00000 0.00003 33 2PX -0.00508 -0.00363 0.00051 0.00000 0.00027 34 2PY 0.00050 -0.00265 -0.00082 0.00000 0.00002 35 2PZ 0.00000 0.00000 0.00000 -0.00053 0.00000 36 3S -0.00116 -0.00076 -0.00145 0.00000 -0.00002 37 3PX -0.00840 -0.00297 0.00012 0.00000 0.00055 38 3PY 0.00084 -0.00229 -0.00073 0.00000 -0.00016 39 3PZ 0.00000 0.00000 0.00000 -0.00440 0.00000 40 4XX -0.00009 0.00065 0.00000 0.00000 0.00003 41 4YY -0.00019 -0.00067 0.00005 0.00000 0.00000 42 4ZZ 0.00017 0.00028 -0.00004 0.00000 0.00000 43 4XY 0.00003 -0.00020 -0.00008 0.00000 0.00002 44 4XZ 0.00000 0.00000 0.00000 -0.00012 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00007 0.00000 46 4 H 1S 0.04878 0.02008 0.01443 0.00000 -0.00088 47 2S 0.03958 0.01498 0.01363 0.00000 -0.00062 48 3PX 0.00064 -0.00013 0.00022 0.00000 0.00001 49 3PY 0.00085 0.00031 -0.00004 0.00000 -0.00014 50 3PZ 0.00000 0.00000 0.00000 0.00145 0.00000 51 5 H 1S -0.00354 -0.00032 -0.00313 0.00000 0.00001 52 2S -0.01246 -0.00067 -0.00780 0.00000 0.00045 53 3PX -0.00003 0.00001 -0.00003 0.00000 0.00000 54 3PY 0.00001 0.00002 0.00005 0.00000 0.00000 55 3PZ 0.00000 0.00000 0.00000 0.00016 0.00000 56 6 H 1S 0.00013 0.00026 -0.00005 0.00008 0.00000 57 2S 0.00101 0.00133 -0.00012 0.00151 -0.00003 58 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 7 H 1S 0.00013 0.00026 -0.00005 0.00008 0.00000 62 2S 0.00101 0.00134 -0.00012 0.00152 -0.00003 63 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 64 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 8 O 1S 0.00112 0.00052 -0.00037 0.00000 -0.00012 67 2S -0.01801 -0.00777 0.00406 0.00000 0.00274 68 2PX 0.00791 0.00726 0.00274 0.00000 0.00391 69 2PY 0.00243 -0.00109 0.00411 0.00000 0.00258 70 2PZ 0.00000 0.00000 0.00000 0.00209 0.00000 71 3S -0.04922 -0.01546 0.00518 0.00000 0.00346 72 3PX 0.01516 0.00503 0.00368 0.00000 0.00401 73 3PY 0.00706 -0.00180 0.01100 0.00000 0.00332 74 3PZ 0.00000 0.00000 0.00000 -0.00512 0.00000 75 4XX 0.00238 -0.00020 0.00050 0.00000 0.00006 76 4YY 0.00019 -0.00003 -0.00028 0.00000 0.00024 77 4ZZ -0.00038 0.00035 0.00008 0.00000 -0.00006 78 4XY 0.00038 0.00013 0.00015 0.00000 0.00015 79 4XZ 0.00000 0.00000 0.00000 0.00097 0.00000 80 4YZ 0.00000 0.00000 0.00000 0.00020 0.00000 81 9 O 1S -0.00012 0.00001 -0.00015 0.00000 0.00000 82 2S 0.00193 0.00024 0.00193 0.00000 0.00000 83 2PX -0.00033 0.00059 -0.00074 0.00000 0.00000 84 2PY -0.00413 0.00242 -0.00310 0.00000 0.00000 85 2PZ 0.00000 0.00000 0.00000 -0.00348 0.00000 86 3S 0.01119 -0.00302 0.00901 0.00000 -0.00011 87 3PX -0.00160 0.00076 -0.00246 0.00000 -0.00002 88 3PY -0.01642 0.00662 -0.00744 0.00000 -0.00016 89 3PZ 0.00000 0.00000 0.00000 -0.01814 0.00000 90 4XX -0.00003 0.00013 -0.00016 0.00000 0.00000 91 4YY -0.00059 0.00030 -0.00035 0.00000 0.00000 92 4ZZ -0.00003 -0.00005 -0.00011 0.00000 0.00000 93 4XY 0.00004 0.00006 0.00008 0.00000 -0.00001 94 4XZ 0.00000 0.00000 0.00000 0.00012 0.00000 95 4YZ 0.00000 0.00000 0.00000 -0.00012 0.00000 11 12 13 14 15 11 4YY 0.00115 12 4ZZ 0.00012 0.00116 13 4XY 0.00000 0.00000 0.00228 14 4XZ 0.00000 0.00000 0.00000 0.00120 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00118 16 2 C 1S -0.00032 0.00000 0.00000 0.00000 0.00000 17 2S 0.00367 -0.00042 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00175 0.00000 0.00000 19 2PY 0.00214 -0.00096 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00371 21 3S 0.00308 -0.00053 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00035 0.00000 0.00000 23 3PY 0.00077 -0.00048 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00228 25 4XX 0.00000 0.00001 0.00000 0.00000 0.00000 26 4YY -0.00015 -0.00008 0.00000 0.00000 0.00000 27 4ZZ -0.00008 0.00002 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 -0.00032 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00003 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00025 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S -0.00001 0.00000 0.00004 0.00000 0.00000 33 2PX -0.00003 0.00000 0.00013 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00006 0.00007 0.00013 0.00000 0.00000 37 3PX -0.00021 0.00009 0.00021 0.00000 0.00000 38 3PY 0.00003 0.00003 -0.00014 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00016 -0.00003 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S -0.00020 -0.00077 0.00375 0.00000 0.00000 47 2S -0.00006 -0.00070 0.00078 0.00000 0.00000 48 3PX -0.00006 -0.00004 0.00002 0.00000 0.00000 49 3PY 0.00001 -0.00003 0.00007 0.00000 0.00000 50 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00009 51 5 H 1S 0.00001 0.00000 0.00003 0.00000 0.00000 52 2S -0.00027 0.00004 0.00016 0.00000 0.00000 53 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 2S 0.00001 0.00000 -0.00001 -0.00005 0.00001 58 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00001 0.00000 -0.00001 -0.00005 0.00001 63 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 8 O 1S 0.00001 0.00000 -0.00009 0.00000 0.00000 67 2S -0.00025 -0.00010 0.00169 0.00000 0.00000 68 2PX -0.00080 -0.00041 0.00286 0.00000 0.00000 69 2PY 0.00013 -0.00006 0.00022 0.00000 0.00000 70 2PZ 0.00000 0.00000 0.00000 0.00260 0.00057 71 3S -0.00046 -0.00048 0.00201 0.00000 0.00000 72 3PX -0.00232 -0.00196 0.00100 0.00000 0.00000 73 3PY -0.00061 -0.00038 0.00099 0.00000 0.00000 74 3PZ 0.00000 0.00000 0.00000 0.00430 0.00106 75 4XX -0.00004 -0.00006 0.00006 0.00000 0.00000 76 4YY -0.00004 0.00000 0.00002 0.00000 0.00000 77 4ZZ 0.00001 0.00002 -0.00001 0.00000 0.00000 78 4XY 0.00001 -0.00005 -0.00005 0.00000 0.00000 79 4XZ 0.00000 0.00000 0.00000 0.00011 -0.00002 80 4YZ 0.00000 0.00000 0.00000 0.00013 -0.00001 81 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 82 2S 0.00001 0.00000 0.00000 0.00000 0.00000 83 2PX 0.00002 0.00000 0.00004 0.00000 0.00000 84 2PY 0.00003 0.00000 0.00003 0.00000 0.00000 85 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 3S 0.00017 0.00002 0.00004 0.00000 0.00000 87 3PX 0.00026 0.00000 0.00026 0.00000 0.00000 88 3PY 0.00045 0.00002 0.00029 0.00000 0.00000 89 3PZ 0.00000 0.00000 0.00000 0.00009 -0.00007 90 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 91 4YY 0.00000 0.00000 0.00001 0.00000 0.00000 92 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 4XY 0.00001 0.00000 0.00001 0.00000 0.00000 94 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 2 C 1S 2.05178 17 2S -0.01470 0.33830 18 2PX 0.00000 0.00000 0.33421 19 2PY 0.00000 0.00000 0.00000 0.42657 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.39474 21 3S -0.02619 0.19915 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.04509 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.05231 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.15057 25 4XX -0.00121 -0.00404 0.00000 0.00000 0.00000 26 4YY -0.00136 -0.00121 0.00000 0.00000 0.00000 27 4ZZ -0.00085 -0.01272 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00013 -0.00032 -0.00014 0.00000 33 2PX 0.00000 -0.00057 -0.00116 -0.00024 0.00000 34 2PY 0.00000 -0.00001 -0.00052 -0.00001 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00006 36 3S 0.00010 -0.00099 -0.00238 -0.00107 0.00000 37 3PX 0.00032 -0.00364 -0.00375 -0.00124 0.00000 38 3PY 0.00001 -0.00020 -0.00299 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00115 40 4XX 0.00000 0.00004 0.00034 -0.00002 0.00000 41 4YY 0.00000 -0.00001 -0.00008 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00002 0.00000 0.00000 43 4XY 0.00000 0.00001 0.00004 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 46 4 H 1S 0.00000 -0.00018 -0.00002 -0.00047 0.00000 47 2S 0.00020 -0.00338 -0.00071 -0.00697 0.00000 48 3PX 0.00000 0.00000 0.00000 -0.00001 0.00000 49 3PY 0.00000 0.00001 0.00001 0.00003 0.00000 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 51 5 H 1S -0.00258 0.04088 0.04682 0.05336 0.00000 52 2S -0.00229 0.02630 0.02637 0.03128 0.00000 53 3PX -0.00015 0.00154 0.00019 0.00209 0.00000 54 3PY -0.00016 0.00183 0.00191 0.00025 0.00000 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00166 56 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 2S 0.00000 0.00015 0.00044 0.00001 0.00020 58 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00015 0.00044 0.00001 0.00020 63 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 8 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 67 2S 0.00000 -0.00003 -0.00006 -0.00007 0.00000 68 2PX 0.00000 -0.00004 0.00005 -0.00027 0.00000 69 2PY 0.00000 -0.00017 -0.00013 -0.00030 0.00000 70 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00012 71 3S 0.00000 -0.00013 -0.00208 0.00107 0.00000 72 3PX 0.00004 -0.00075 0.00029 -0.00301 0.00000 73 3PY 0.00012 -0.00354 -0.00197 -0.00278 0.00000 74 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00378 75 4XX 0.00000 0.00000 0.00001 -0.00003 0.00000 76 4YY 0.00000 -0.00003 0.00001 -0.00004 0.00000 77 4ZZ 0.00000 0.00000 0.00000 -0.00002 0.00000 78 4XY 0.00000 0.00004 0.00003 0.00017 0.00000 79 4XZ 0.00000 0.00000 0.00000 0.00000 0.00002 80 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 81 9 O 1S 0.00000 -0.00005 -0.00068 -0.00006 0.00000 82 2S -0.00001 0.00051 0.01294 0.00162 0.00000 83 2PX -0.00031 0.01597 0.05101 0.01020 0.00000 84 2PY -0.00005 0.00268 0.01002 -0.00065 0.00000 85 2PZ 0.00000 0.00000 0.00000 0.00000 0.00265 86 3S 0.00006 -0.00530 0.01721 -0.00316 0.00000 87 3PX -0.00353 0.03205 0.04408 0.01272 0.00000 88 3PY -0.00087 0.00795 0.01552 -0.00402 0.00000 89 3PZ 0.00000 0.00000 0.00000 0.00000 0.00125 90 4XX -0.00020 0.00264 0.00030 0.00165 0.00000 91 4YY 0.00000 0.00012 0.00113 0.00000 0.00000 92 4ZZ 0.00000 -0.00041 -0.00046 0.00009 0.00000 93 4XY -0.00012 0.00138 0.00298 0.00022 0.00000 94 4XZ 0.00000 0.00000 0.00000 0.00000 0.00155 95 4YZ 0.00000 0.00000 0.00000 0.00000 0.00037 21 22 23 24 25 21 3S 0.21932 22 3PX 0.00000 0.03179 23 3PY 0.00000 0.00000 0.02809 24 3PZ 0.00000 0.00000 0.00000 0.17954 25 4XX -0.00470 0.00000 0.00000 0.00000 0.00272 26 4YY 0.00028 0.00000 0.00000 0.00000 -0.00041 27 4ZZ -0.00678 0.00000 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 C 1S 0.00006 0.00014 0.00005 0.00000 0.00000 32 2S -0.00117 -0.00119 -0.00062 0.00000 0.00003 33 2PX -0.00508 -0.00363 0.00051 0.00000 0.00027 34 2PY 0.00050 -0.00266 -0.00082 0.00000 0.00002 35 2PZ 0.00000 0.00000 0.00000 -0.00053 0.00000 36 3S -0.00116 -0.00076 -0.00145 0.00000 -0.00002 37 3PX -0.00840 -0.00298 0.00012 0.00000 0.00054 38 3PY 0.00084 -0.00229 -0.00073 0.00000 -0.00016 39 3PZ 0.00000 0.00000 0.00000 -0.00440 0.00000 40 4XX -0.00009 0.00065 0.00000 0.00000 0.00003 41 4YY -0.00019 -0.00067 0.00005 0.00000 0.00000 42 4ZZ 0.00017 0.00028 -0.00004 0.00000 0.00000 43 4XY 0.00003 -0.00020 -0.00008 0.00000 0.00002 44 4XZ 0.00000 0.00000 0.00000 -0.00012 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00007 0.00000 46 4 H 1S -0.00354 -0.00032 -0.00313 0.00000 0.00001 47 2S -0.01247 -0.00068 -0.00780 0.00000 0.00045 48 3PX -0.00003 0.00001 -0.00003 0.00000 0.00000 49 3PY 0.00001 0.00002 0.00005 0.00000 0.00000 50 3PZ 0.00000 0.00000 0.00000 0.00016 0.00000 51 5 H 1S 0.04878 0.02007 0.01443 0.00000 -0.00088 52 2S 0.03958 0.01497 0.01363 0.00000 -0.00062 53 3PX 0.00064 -0.00013 0.00022 0.00000 0.00001 54 3PY 0.00086 0.00031 -0.00004 0.00000 -0.00014 55 3PZ 0.00000 0.00000 0.00000 0.00145 0.00000 56 6 H 1S 0.00013 0.00026 -0.00005 0.00008 0.00000 57 2S 0.00101 0.00134 -0.00012 0.00151 -0.00003 58 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 7 H 1S 0.00013 0.00026 -0.00005 0.00008 0.00000 62 2S 0.00101 0.00133 -0.00012 0.00152 -0.00003 63 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 64 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 8 O 1S -0.00012 0.00001 -0.00015 0.00000 0.00000 67 2S 0.00193 0.00024 0.00193 0.00000 0.00000 68 2PX -0.00033 0.00059 -0.00073 0.00000 0.00000 69 2PY -0.00413 0.00242 -0.00310 0.00000 0.00000 70 2PZ 0.00000 0.00000 0.00000 -0.00348 0.00000 71 3S 0.01119 -0.00302 0.00901 0.00000 -0.00011 72 3PX -0.00160 0.00076 -0.00245 0.00000 -0.00002 73 3PY -0.01643 0.00662 -0.00745 0.00000 -0.00016 74 3PZ 0.00000 0.00000 0.00000 -0.01814 0.00000 75 4XX -0.00003 0.00013 -0.00016 0.00000 0.00000 76 4YY -0.00059 0.00029 -0.00035 0.00000 0.00000 77 4ZZ -0.00003 -0.00005 -0.00011 0.00000 0.00000 78 4XY 0.00004 0.00006 0.00008 0.00000 -0.00001 79 4XZ 0.00000 0.00000 0.00000 0.00012 0.00000 80 4YZ 0.00000 0.00000 0.00000 -0.00012 0.00000 81 9 O 1S 0.00112 0.00052 -0.00037 0.00000 -0.00012 82 2S -0.01800 -0.00776 0.00406 0.00000 0.00274 83 2PX 0.00791 0.00726 0.00273 0.00000 0.00391 84 2PY 0.00243 -0.00109 0.00411 0.00000 0.00258 85 2PZ 0.00000 0.00000 0.00000 0.00208 0.00000 86 3S -0.04921 -0.01543 0.00518 0.00000 0.00346 87 3PX 0.01516 0.00503 0.00368 0.00000 0.00402 88 3PY 0.00705 -0.00180 0.01100 0.00000 0.00331 89 3PZ 0.00000 0.00000 0.00000 -0.00512 0.00000 90 4XX 0.00238 -0.00020 0.00050 0.00000 0.00006 91 4YY 0.00019 -0.00003 -0.00028 0.00000 0.00024 92 4ZZ -0.00038 0.00035 0.00008 0.00000 -0.00006 93 4XY 0.00038 0.00013 0.00015 0.00000 0.00015 94 4XZ 0.00000 0.00000 0.00000 0.00097 0.00000 95 4YZ 0.00000 0.00000 0.00000 0.00020 0.00000 26 27 28 29 30 26 4YY 0.00115 27 4ZZ 0.00012 0.00116 28 4XY 0.00000 0.00000 0.00228 29 4XZ 0.00000 0.00000 0.00000 0.00120 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00118 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S -0.00001 0.00000 0.00004 0.00000 0.00000 33 2PX -0.00003 0.00000 0.00013 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00006 0.00007 0.00013 0.00000 0.00000 37 3PX -0.00021 0.00009 0.00020 0.00000 0.00000 38 3PY 0.00003 0.00003 -0.00014 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00016 -0.00003 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S 0.00001 0.00000 0.00003 0.00000 0.00000 47 2S -0.00027 0.00004 0.00016 0.00000 0.00000 48 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 5 H 1S -0.00020 -0.00077 0.00374 0.00000 0.00000 52 2S -0.00005 -0.00070 0.00078 0.00000 0.00000 53 3PX -0.00006 -0.00004 0.00002 0.00000 0.00000 54 3PY 0.00001 -0.00003 0.00007 0.00000 0.00000 55 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00009 56 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 2S 0.00001 0.00000 -0.00001 -0.00005 0.00001 58 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00001 0.00000 -0.00001 -0.00005 0.00001 63 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 8 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 67 2S 0.00001 0.00000 0.00000 0.00000 0.00000 68 2PX 0.00002 0.00000 0.00004 0.00000 0.00000 69 2PY 0.00003 0.00000 0.00003 0.00000 0.00000 70 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 3S 0.00017 0.00002 0.00004 0.00000 0.00000 72 3PX 0.00026 0.00000 0.00026 0.00000 0.00000 73 3PY 0.00045 0.00002 0.00029 0.00000 0.00000 74 3PZ 0.00000 0.00000 0.00000 0.00009 -0.00007 75 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 76 4YY 0.00000 0.00000 0.00001 0.00000 0.00000 77 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XY 0.00001 0.00000 0.00001 0.00000 0.00000 79 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 9 O 1S 0.00001 0.00000 -0.00009 0.00000 0.00000 82 2S -0.00025 -0.00010 0.00169 0.00000 0.00000 83 2PX -0.00080 -0.00041 0.00286 0.00000 0.00000 84 2PY 0.00013 -0.00006 0.00022 0.00000 0.00000 85 2PZ 0.00000 0.00000 0.00000 0.00260 0.00057 86 3S -0.00046 -0.00048 0.00201 0.00000 0.00000 87 3PX -0.00233 -0.00196 0.00100 0.00000 0.00000 88 3PY -0.00061 -0.00038 0.00099 0.00000 0.00000 89 3PZ 0.00000 0.00000 0.00000 0.00430 0.00106 90 4XX -0.00004 -0.00006 0.00006 0.00000 0.00000 91 4YY -0.00004 0.00000 0.00002 0.00000 0.00000 92 4ZZ 0.00001 0.00002 -0.00001 0.00000 0.00000 93 4XY 0.00001 -0.00005 -0.00005 0.00000 0.00000 94 4XZ 0.00000 0.00000 0.00000 0.00011 -0.00002 95 4YZ 0.00000 0.00000 0.00000 0.00013 -0.00001 31 32 33 34 35 31 3 C 1S 2.05047 32 2S -0.01505 0.35312 33 2PX 0.00000 0.00000 0.37063 34 2PY 0.00000 0.00000 0.00000 0.28475 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.46222 36 3S -0.02726 0.20882 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.07412 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.04078 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.08018 40 4XX -0.00115 -0.00450 0.00000 0.00000 0.00000 41 4YY -0.00101 -0.00778 0.00000 0.00000 0.00000 42 4ZZ -0.00113 -0.00472 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00018 0.00050 0.00016 0.00000 48 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 2S 0.00000 0.00018 0.00050 0.00016 0.00000 53 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 6 H 1S -0.00199 0.03542 0.02606 0.00000 0.07462 57 2S -0.00149 0.02117 0.01451 0.00000 0.04767 58 3PX -0.00006 0.00078 0.00001 0.00000 0.00154 59 3PY 0.00000 0.00000 0.00000 0.00058 0.00000 60 3PZ -0.00018 0.00241 0.00146 0.00000 0.00095 61 7 H 1S -0.00199 0.03541 0.02601 0.00000 0.07468 62 2S -0.00149 0.02116 0.01447 0.00000 0.04771 63 3PX -0.00006 0.00078 0.00001 0.00000 0.00154 64 3PY 0.00000 0.00000 0.00000 0.00058 0.00000 65 3PZ -0.00018 0.00241 0.00146 0.00000 0.00096 66 8 O 1S 0.00000 0.00000 -0.00019 -0.00032 0.00000 67 2S 0.00000 -0.00017 0.00407 0.00668 0.00000 68 2PX -0.00007 0.00444 0.00440 0.01847 0.00000 69 2PY -0.00015 0.01054 0.02034 0.02099 0.00000 70 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00021 71 3S 0.00078 -0.01251 0.00636 0.00751 0.00000 72 3PX -0.00060 0.00623 0.00023 0.02127 0.00000 73 3PY -0.00267 0.02713 0.03051 0.02016 0.00000 74 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00448 75 4XX -0.00001 0.00004 -0.00058 -0.00017 0.00000 76 4YY -0.00013 0.00237 0.00349 0.00176 0.00000 77 4ZZ 0.00000 -0.00019 -0.00024 -0.00024 0.00000 78 4XY -0.00011 0.00149 0.00021 0.00112 0.00000 79 4XZ 0.00000 0.00000 0.00000 0.00000 0.00060 80 4YZ 0.00000 0.00000 0.00000 0.00000 0.00074 81 9 O 1S 0.00000 0.00000 -0.00019 -0.00032 0.00000 82 2S 0.00000 -0.00017 0.00408 0.00668 0.00000 83 2PX -0.00007 0.00444 0.00440 0.01848 0.00000 84 2PY -0.00015 0.01055 0.02035 0.02101 0.00000 85 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00021 86 3S 0.00078 -0.01251 0.00636 0.00752 0.00000 87 3PX -0.00060 0.00623 0.00022 0.02127 0.00000 88 3PY -0.00267 0.02714 0.03051 0.02017 0.00000 89 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00448 90 4XX -0.00001 0.00004 -0.00058 -0.00017 0.00000 91 4YY -0.00013 0.00238 0.00349 0.00176 0.00000 92 4ZZ 0.00000 -0.00019 -0.00024 -0.00024 0.00000 93 4XY -0.00011 0.00149 0.00021 0.00112 0.00000 94 4XZ 0.00000 0.00000 0.00000 0.00000 0.00060 95 4YZ 0.00000 0.00000 0.00000 0.00000 0.00074 36 37 38 39 40 36 3S 0.21941 37 3PX 0.00000 0.04991 38 3PY 0.00000 0.00000 0.02576 39 3PZ 0.00000 0.00000 0.00000 0.05800 40 4XX -0.00276 0.00000 0.00000 0.00000 0.00150 41 4YY -0.00805 0.00000 0.00000 0.00000 -0.00010 42 4ZZ 0.00002 0.00000 0.00000 0.00000 -0.00001 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S 0.00012 0.00023 0.00017 0.00000 0.00000 47 2S 0.00129 0.00228 0.00117 0.00000 0.00000 48 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 5 H 1S 0.00012 0.00023 0.00017 0.00000 0.00000 52 2S 0.00129 0.00228 0.00117 0.00000 0.00000 53 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 6 H 1S 0.04167 0.01409 0.00000 0.02667 -0.00082 57 2S 0.02897 0.01187 0.00000 0.01821 -0.00080 58 3PX 0.00030 0.00005 0.00000 0.00025 0.00000 59 3PY 0.00000 0.00000 0.00021 0.00000 0.00000 60 3PZ 0.00111 0.00031 0.00000 -0.00002 -0.00007 61 7 H 1S 0.04167 0.01406 0.00000 0.02669 -0.00082 62 2S 0.02897 0.01184 0.00000 0.01823 -0.00081 63 3PX 0.00030 0.00005 0.00000 0.00025 0.00000 64 3PY 0.00000 0.00000 0.00021 0.00000 0.00000 65 3PZ 0.00111 0.00031 0.00000 -0.00002 -0.00007 66 8 O 1S 0.00105 0.00019 -0.00012 0.00000 0.00000 67 2S -0.01621 -0.00239 0.00034 0.00000 -0.00006 68 2PX 0.00249 -0.00085 0.00905 0.00000 -0.00038 69 2PY 0.00920 0.00844 0.00106 0.00000 0.00130 70 2PZ 0.00000 0.00000 0.00000 0.00877 0.00000 71 3S -0.05786 -0.00623 -0.00270 0.00000 -0.00105 72 3PX 0.00107 -0.00340 0.01250 0.00000 -0.00091 73 3PY 0.02109 0.01391 0.00005 0.00000 0.00270 74 3PZ 0.00000 0.00000 0.00000 0.02238 0.00000 75 4XX 0.00025 -0.00066 -0.00010 0.00000 0.00000 76 4YY 0.00255 0.00172 0.00036 0.00000 0.00021 77 4ZZ 0.00000 -0.00010 0.00003 0.00000 -0.00001 78 4XY 0.00048 -0.00002 0.00010 0.00000 -0.00008 79 4XZ 0.00000 0.00000 0.00000 0.00013 0.00000 80 4YZ 0.00000 0.00000 0.00000 0.00060 0.00000 81 9 O 1S 0.00105 0.00019 -0.00012 0.00000 0.00000 82 2S -0.01621 -0.00239 0.00034 0.00000 -0.00006 83 2PX 0.00249 -0.00085 0.00905 0.00000 -0.00038 84 2PY 0.00920 0.00844 0.00106 0.00000 0.00130 85 2PZ 0.00000 0.00000 0.00000 0.00877 0.00000 86 3S -0.05787 -0.00623 -0.00270 0.00000 -0.00105 87 3PX 0.00107 -0.00340 0.01250 0.00000 -0.00092 88 3PY 0.02110 0.01391 0.00005 0.00000 0.00270 89 3PZ 0.00000 0.00000 0.00000 0.02238 0.00000 90 4XX 0.00025 -0.00066 -0.00010 0.00000 0.00000 91 4YY 0.00255 0.00172 0.00036 0.00000 0.00021 92 4ZZ 0.00000 -0.00010 0.00003 0.00000 -0.00001 93 4XY 0.00048 -0.00002 0.00010 0.00000 -0.00008 94 4XZ 0.00000 0.00000 0.00000 0.00013 0.00000 95 4YZ 0.00000 0.00000 0.00000 0.00060 0.00000 41 42 43 44 45 41 4YY 0.00318 42 4ZZ -0.00047 0.00175 43 4XY 0.00000 0.00000 0.00336 44 4XZ 0.00000 0.00000 0.00000 0.00253 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00128 46 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00001 -0.00001 0.00000 0.00000 0.00000 48 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 2S 0.00001 -0.00001 0.00000 0.00000 0.00000 53 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 6 H 1S -0.00138 0.00193 0.00000 0.00394 0.00000 57 2S -0.00269 0.00211 0.00000 0.00116 0.00000 58 3PX 0.00000 -0.00008 0.00000 0.00001 0.00000 59 3PY 0.00000 0.00000 -0.00006 0.00000 0.00004 60 3PZ -0.00006 0.00003 0.00000 0.00007 0.00000 61 7 H 1S -0.00138 0.00193 0.00000 0.00394 0.00000 62 2S -0.00269 0.00212 0.00000 0.00116 0.00000 63 3PX 0.00000 -0.00008 0.00000 0.00001 0.00000 64 3PY 0.00000 0.00000 -0.00006 0.00000 0.00004 65 3PZ -0.00006 0.00003 0.00000 0.00007 0.00000 66 8 O 1S -0.00006 0.00000 -0.00007 0.00000 0.00000 67 2S 0.00168 -0.00016 0.00171 0.00000 0.00000 68 2PX 0.00254 -0.00022 0.00090 0.00000 0.00000 69 2PY -0.00033 -0.00028 0.00411 0.00000 0.00000 70 2PZ 0.00000 0.00000 0.00000 0.00111 0.00127 71 3S 0.00552 -0.00141 0.00149 0.00000 0.00000 72 3PX 0.00373 -0.00123 0.00007 0.00000 0.00000 73 3PY -0.00054 -0.00176 0.00195 0.00000 0.00000 74 3PZ 0.00000 0.00000 0.00000 0.00225 0.00238 75 4XX -0.00018 0.00003 0.00000 0.00000 0.00000 76 4YY -0.00004 -0.00008 0.00029 0.00000 0.00000 77 4ZZ -0.00002 0.00002 -0.00004 0.00000 0.00000 78 4XY 0.00018 -0.00004 0.00003 0.00000 0.00000 79 4XZ 0.00000 0.00000 0.00000 -0.00004 -0.00005 80 4YZ 0.00000 0.00000 0.00000 0.00009 0.00012 81 9 O 1S -0.00006 0.00000 -0.00007 0.00000 0.00000 82 2S 0.00168 -0.00016 0.00171 0.00000 0.00000 83 2PX 0.00254 -0.00022 0.00090 0.00000 0.00000 84 2PY -0.00033 -0.00028 0.00411 0.00000 0.00000 85 2PZ 0.00000 0.00000 0.00000 0.00111 0.00127 86 3S 0.00553 -0.00141 0.00149 0.00000 0.00000 87 3PX 0.00373 -0.00123 0.00006 0.00000 0.00000 88 3PY -0.00054 -0.00177 0.00195 0.00000 0.00000 89 3PZ 0.00000 0.00000 0.00000 0.00225 0.00238 90 4XX -0.00018 0.00003 0.00000 0.00000 0.00000 91 4YY -0.00004 -0.00008 0.00029 0.00000 0.00000 92 4ZZ -0.00002 0.00002 -0.00004 0.00000 0.00000 93 4XY 0.00018 -0.00004 0.00003 0.00000 0.00000 94 4XZ 0.00000 0.00000 0.00000 -0.00004 -0.00005 95 4YZ 0.00000 0.00000 0.00000 0.00009 0.00012 46 47 48 49 50 46 4 H 1S 0.21985 47 2S 0.10489 0.12871 48 3PX 0.00000 0.00000 0.00033 49 3PY 0.00000 0.00000 0.00000 0.00034 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00027 51 5 H 1S 0.00000 0.00003 0.00000 0.00000 0.00000 52 2S 0.00003 0.00066 0.00000 -0.00001 0.00000 53 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 2S -0.00001 -0.00017 0.00000 0.00000 0.00000 58 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S -0.00001 -0.00017 0.00000 0.00000 0.00000 63 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 8 O 1S 0.00000 0.00018 0.00000 0.00000 0.00000 67 2S -0.00007 -0.00279 0.00000 0.00000 0.00000 68 2PX -0.00017 -0.00383 0.00002 0.00000 0.00000 69 2PY -0.00001 -0.00016 0.00000 0.00000 0.00000 70 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 3S -0.00292 -0.01461 0.00001 0.00000 0.00000 72 3PX -0.00232 -0.00997 0.00030 -0.00002 0.00000 73 3PY -0.00019 -0.00042 -0.00001 -0.00002 0.00000 74 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 75 4XX 0.00015 0.00047 0.00001 0.00000 0.00000 76 4YY 0.00000 0.00010 0.00000 0.00000 0.00000 77 4ZZ 0.00000 0.00010 0.00000 0.00000 0.00000 78 4XY 0.00002 0.00009 0.00000 0.00000 0.00000 79 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 82 2S 0.00000 0.00003 0.00000 0.00000 0.00000 83 2PX 0.00000 0.00010 0.00000 0.00000 0.00000 84 2PY 0.00000 0.00015 0.00000 0.00000 0.00000 85 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 3S 0.00000 0.00005 0.00000 0.00000 0.00000 87 3PX 0.00002 0.00084 0.00000 0.00000 0.00000 88 3PY 0.00003 0.00140 0.00000 0.00000 0.00000 89 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 91 4YY 0.00000 0.00002 0.00000 0.00000 0.00000 92 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 94 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 5 H 1S 0.21985 52 2S 0.10489 0.12871 53 3PX 0.00000 0.00000 0.00033 54 3PY 0.00000 0.00000 0.00000 0.00034 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00027 56 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 2S -0.00001 -0.00017 0.00000 0.00000 0.00000 58 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S -0.00001 -0.00017 0.00000 0.00000 0.00000 63 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 8 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 67 2S 0.00000 0.00003 0.00000 0.00000 0.00000 68 2PX 0.00000 0.00010 0.00000 0.00000 0.00000 69 2PY 0.00000 0.00015 0.00000 0.00000 0.00000 70 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 3S 0.00000 0.00005 0.00000 0.00000 0.00000 72 3PX 0.00002 0.00084 0.00000 0.00000 0.00000 73 3PY 0.00003 0.00140 0.00000 0.00000 0.00000 74 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 76 4YY 0.00000 0.00002 0.00000 0.00000 0.00000 77 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 79 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 9 O 1S 0.00000 0.00018 0.00000 0.00000 0.00000 82 2S -0.00007 -0.00279 0.00000 0.00000 0.00000 83 2PX -0.00017 -0.00383 0.00002 0.00000 0.00000 84 2PY -0.00001 -0.00017 0.00000 0.00000 0.00000 85 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 3S -0.00292 -0.01461 0.00001 0.00000 0.00000 87 3PX -0.00232 -0.00997 0.00030 -0.00002 0.00000 88 3PY -0.00019 -0.00042 -0.00001 -0.00002 0.00000 89 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 90 4XX 0.00015 0.00047 0.00001 0.00000 0.00000 91 4YY 0.00000 0.00010 0.00000 0.00000 0.00000 92 4ZZ 0.00000 0.00010 0.00000 0.00000 0.00000 93 4XY 0.00002 0.00009 0.00000 0.00000 0.00000 94 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 6 H 1S 0.22682 57 2S 0.12048 0.18022 58 3PX 0.00000 0.00000 0.00020 59 3PY 0.00000 0.00000 0.00000 0.00007 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00040 61 7 H 1S -0.00056 -0.01055 0.00000 0.00000 0.00004 62 2S -0.01055 -0.04157 0.00000 0.00000 0.00003 63 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 3PZ 0.00004 0.00003 0.00000 0.00000 0.00000 66 8 O 1S 0.00000 0.00004 0.00000 0.00000 0.00000 67 2S -0.00004 -0.00065 0.00000 0.00000 0.00000 68 2PX -0.00008 -0.00148 0.00000 0.00000 0.00000 69 2PY -0.00003 -0.00116 0.00000 0.00000 0.00000 70 2PZ -0.00013 -0.00385 0.00000 0.00000 0.00000 71 3S -0.00167 -0.00296 0.00002 0.00001 -0.00002 72 3PX -0.00160 -0.00431 0.00005 0.00006 0.00000 73 3PY -0.00060 -0.00369 0.00009 0.00004 0.00000 74 3PZ -0.00321 -0.01646 0.00001 0.00006 -0.00001 75 4XX 0.00004 0.00031 0.00000 0.00000 0.00000 76 4YY 0.00000 -0.00025 0.00000 0.00000 0.00000 77 4ZZ 0.00000 0.00005 0.00000 0.00000 0.00000 78 4XY 0.00002 -0.00002 0.00000 0.00000 0.00000 79 4XZ 0.00005 0.00017 0.00000 0.00000 0.00000 80 4YZ 0.00001 -0.00006 0.00000 0.00000 0.00000 81 9 O 1S 0.00000 0.00004 0.00000 0.00000 0.00000 82 2S -0.00004 -0.00065 0.00000 0.00000 0.00000 83 2PX -0.00008 -0.00148 0.00000 0.00000 0.00000 84 2PY -0.00003 -0.00116 0.00000 0.00000 0.00000 85 2PZ -0.00013 -0.00385 0.00000 0.00000 0.00000 86 3S -0.00167 -0.00297 0.00002 0.00001 -0.00002 87 3PX -0.00160 -0.00431 0.00005 0.00006 0.00000 88 3PY -0.00060 -0.00369 0.00009 0.00004 0.00000 89 3PZ -0.00321 -0.01647 0.00001 0.00006 -0.00001 90 4XX 0.00004 0.00031 0.00000 0.00000 0.00000 91 4YY 0.00000 -0.00025 0.00000 0.00000 0.00000 92 4ZZ 0.00000 0.00005 0.00000 0.00000 0.00000 93 4XY 0.00002 -0.00002 0.00000 0.00000 0.00000 94 4XZ 0.00005 0.00017 0.00000 0.00000 0.00000 95 4YZ 0.00001 -0.00006 0.00000 0.00000 0.00000 61 62 63 64 65 61 7 H 1S 0.22682 62 2S 0.12049 0.18028 63 3PX 0.00000 0.00000 0.00020 64 3PY 0.00000 0.00000 0.00000 0.00007 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.00040 66 8 O 1S 0.00000 0.00004 0.00000 0.00000 0.00000 67 2S -0.00004 -0.00065 0.00000 0.00000 0.00000 68 2PX -0.00008 -0.00148 0.00000 0.00000 0.00000 69 2PY -0.00003 -0.00116 0.00000 0.00000 0.00000 70 2PZ -0.00013 -0.00386 0.00000 0.00000 0.00000 71 3S -0.00167 -0.00297 0.00002 0.00001 -0.00002 72 3PX -0.00160 -0.00431 0.00005 0.00006 0.00000 73 3PY -0.00060 -0.00370 0.00009 0.00004 0.00000 74 3PZ -0.00321 -0.01649 0.00001 0.00006 -0.00001 75 4XX 0.00004 0.00031 0.00000 0.00000 0.00000 76 4YY 0.00000 -0.00025 0.00000 0.00000 0.00000 77 4ZZ 0.00000 0.00005 0.00000 0.00000 0.00000 78 4XY 0.00002 -0.00002 0.00000 0.00000 0.00000 79 4XZ 0.00005 0.00017 0.00000 0.00000 0.00000 80 4YZ 0.00001 -0.00006 0.00000 0.00000 0.00000 81 9 O 1S 0.00000 0.00004 0.00000 0.00000 0.00000 82 2S -0.00004 -0.00065 0.00000 0.00000 0.00000 83 2PX -0.00008 -0.00148 0.00000 0.00000 0.00000 84 2PY -0.00003 -0.00116 0.00000 0.00000 0.00000 85 2PZ -0.00013 -0.00386 0.00000 0.00000 0.00000 86 3S -0.00167 -0.00296 0.00002 0.00001 -0.00002 87 3PX -0.00160 -0.00431 0.00005 0.00006 0.00000 88 3PY -0.00060 -0.00369 0.00009 0.00004 0.00000 89 3PZ -0.00321 -0.01649 0.00001 0.00006 -0.00001 90 4XX 0.00004 0.00031 0.00000 0.00000 0.00000 91 4YY 0.00000 -0.00025 0.00000 0.00000 0.00000 92 4ZZ 0.00000 0.00005 0.00000 0.00000 0.00000 93 4XY 0.00002 -0.00002 0.00000 0.00000 0.00000 94 4XZ 0.00005 0.00017 0.00000 0.00000 0.00000 95 4YZ 0.00001 -0.00006 0.00000 0.00000 0.00000 66 67 68 69 70 66 8 O 1S 2.07601 67 2S -0.04180 0.50664 68 2PX 0.00000 0.00000 0.53230 69 2PY 0.00000 0.00000 0.00000 0.65666 70 2PZ 0.00000 0.00000 0.00000 0.00000 0.82947 71 3S -0.04114 0.45401 0.00000 0.00000 0.00000 72 3PX 0.00000 0.00000 0.14139 0.00000 0.00000 73 3PY 0.00000 0.00000 0.00000 0.21294 0.00000 74 3PZ 0.00000 0.00000 0.00000 0.00000 0.29971 75 4XX -0.00060 0.00167 0.00000 0.00000 0.00000 76 4YY -0.00043 -0.00434 0.00000 0.00000 0.00000 77 4ZZ -0.00037 -0.00625 0.00000 0.00000 0.00000 78 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 79 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 82 2S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 2PY 0.00000 0.00000 0.00000 -0.00007 0.00000 85 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 3S -0.00001 0.00033 0.00000 -0.00097 0.00000 87 3PX 0.00000 0.00000 -0.00002 0.00000 0.00000 88 3PY 0.00002 -0.00051 0.00000 -0.00574 0.00000 89 3PZ 0.00000 0.00000 0.00000 0.00000 0.00036 90 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 91 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 92 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 94 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 71 3S 0.73756 72 3PX 0.00000 0.15150 73 3PY 0.00000 0.00000 0.27566 74 3PZ 0.00000 0.00000 0.00000 0.43491 75 4XX 0.00146 0.00000 0.00000 0.00000 0.00091 76 4YY -0.01122 0.00000 0.00000 0.00000 -0.00011 77 4ZZ -0.00816 0.00000 0.00000 0.00000 0.00002 78 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 79 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 9 O 1S -0.00001 0.00000 0.00002 0.00000 0.00000 82 2S 0.00033 0.00000 -0.00051 0.00000 0.00000 83 2PX 0.00000 -0.00002 0.00000 0.00000 0.00000 84 2PY -0.00097 0.00000 -0.00574 0.00000 0.00000 85 2PZ 0.00000 0.00000 0.00000 0.00036 0.00000 86 3S 0.00575 0.00000 -0.00473 0.00000 -0.00001 87 3PX 0.00000 0.00016 0.00000 0.00000 0.00000 88 3PY -0.00474 0.00000 -0.02456 0.00000 -0.00015 89 3PZ 0.00000 0.00000 0.00000 0.00340 0.00000 90 4XX -0.00001 0.00000 -0.00015 0.00000 0.00000 91 4YY -0.00025 0.00000 0.00004 0.00000 0.00000 92 4ZZ 0.00001 0.00000 0.00003 0.00000 0.00000 93 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 94 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 4YZ 0.00000 0.00000 0.00000 0.00001 0.00000 76 77 78 79 80 76 4YY 0.00280 77 4ZZ -0.00009 0.00059 78 4XY 0.00000 0.00000 0.00161 79 4XZ 0.00000 0.00000 0.00000 0.00054 80 4YZ 0.00000 0.00000 0.00000 0.00000 0.00137 81 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 82 2S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 85 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 3S -0.00025 0.00001 0.00000 0.00000 0.00000 87 3PX 0.00000 0.00000 -0.00001 0.00000 0.00000 88 3PY 0.00004 0.00003 0.00000 0.00000 0.00000 89 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 90 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 91 4YY 0.00002 0.00000 0.00000 0.00000 0.00000 92 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 94 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 81 9 O 1S 2.07601 82 2S -0.04180 0.50664 83 2PX 0.00000 0.00000 0.53231 84 2PY 0.00000 0.00000 0.00000 0.65665 85 2PZ 0.00000 0.00000 0.00000 0.00000 0.82948 86 3S -0.04114 0.45400 0.00000 0.00000 0.00000 87 3PX 0.00000 0.00000 0.14140 0.00000 0.00000 88 3PY 0.00000 0.00000 0.00000 0.21293 0.00000 89 3PZ 0.00000 0.00000 0.00000 0.00000 0.29971 90 4XX -0.00060 0.00167 0.00000 0.00000 0.00000 91 4YY -0.00043 -0.00434 0.00000 0.00000 0.00000 92 4ZZ -0.00037 -0.00625 0.00000 0.00000 0.00000 93 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 94 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 87 88 89 90 86 3S 0.73751 87 3PX 0.00000 0.15152 88 3PY 0.00000 0.00000 0.27563 89 3PZ 0.00000 0.00000 0.00000 0.43492 90 4XX 0.00146 0.00000 0.00000 0.00000 0.00091 91 4YY -0.01122 0.00000 0.00000 0.00000 -0.00011 92 4ZZ -0.00815 0.00000 0.00000 0.00000 0.00002 93 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 94 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 92 93 94 95 91 4YY 0.00280 92 4ZZ -0.00009 0.00059 93 4XY 0.00000 0.00000 0.00161 94 4XZ 0.00000 0.00000 0.00000 0.00054 95 4YZ 0.00000 0.00000 0.00000 0.00000 0.00137 Gross orbital populations: 1 1 1 C 1S 1.99170 2 2S 0.71211 3 2PX 0.60945 4 2PY 0.76622 5 2PZ 0.64303 6 3S 0.44392 7 3PX 0.10789 8 3PY 0.15011 9 3PZ 0.44476 10 4XX 0.00471 11 4YY 0.00344 12 4ZZ -0.02626 13 4XY 0.01860 14 4XZ 0.00854 15 4YZ 0.00886 16 2 C 1S 1.99170 17 2S 0.71212 18 2PX 0.60934 19 2PY 0.76625 20 2PZ 0.64307 21 3S 0.44396 22 3PX 0.10791 23 3PY 0.15006 24 3PZ 0.44480 25 4XX 0.00470 26 4YY 0.00344 27 4ZZ -0.02626 28 4XY 0.01860 29 4XZ 0.00854 30 4YZ 0.00886 31 3 C 1S 1.99202 32 2S 0.72154 33 2PX 0.64738 34 2PY 0.51455 35 2PZ 0.78420 36 3S 0.45015 37 3PX 0.16494 38 3PY 0.09957 39 3PZ 0.28133 40 4XX -0.00506 41 4YY 0.00070 42 4ZZ -0.00599 43 4XY 0.02374 44 4XZ 0.01947 45 4YZ 0.00895 46 4 H 1S 0.53588 47 2S 0.32906 48 3PX 0.00493 49 3PY 0.00527 50 3PZ 0.00342 51 5 H 1S 0.53589 52 2S 0.32905 53 3PX 0.00492 54 3PY 0.00527 55 3PZ 0.00342 56 6 H 1S 0.54278 57 2S 0.32916 58 3PX 0.00332 59 3PY 0.00119 60 3PZ 0.00644 61 7 H 1S 0.54279 62 2S 0.32917 63 3PX 0.00331 64 3PY 0.00119 65 3PZ 0.00644 66 8 O 1S 1.99243 67 2S 0.90240 68 2PX 0.80712 69 2PY 0.95064 70 2PZ 1.13681 71 3S 1.01580 72 3PX 0.41290 73 3PY 0.57129 74 3PZ 0.70123 75 4XX 0.01014 76 4YY -0.00076 77 4ZZ -0.01578 78 4XY 0.01071 79 4XZ 0.00437 80 4YZ 0.00342 81 9 O 1S 1.99243 82 2S 0.90239 83 2PX 0.80713 84 2PY 0.95062 85 2PZ 1.13683 86 3S 1.01577 87 3PX 0.41293 88 3PY 0.57127 89 3PZ 0.70124 90 4XX 0.01014 91 4YY -0.00076 92 4ZZ -0.01578 93 4XY 0.01071 94 4XZ 0.00437 95 4YZ 0.00342 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.760700 0.622052 -0.054389 0.385115 -0.038788 0.004865 2 C 0.622052 4.760745 -0.054396 -0.038796 0.385119 0.004876 3 C -0.054389 -0.054396 4.547704 0.006087 0.006088 0.370469 4 H 0.385115 -0.038796 0.006087 0.559283 0.000694 -0.000183 5 H -0.038788 0.385119 0.006088 0.000694 0.559275 -0.000183 6 H 0.004865 0.004876 0.370469 -0.000183 -0.000183 0.648664 7 H 0.004881 0.004871 0.370451 -0.000183 -0.000183 -0.063082 8 O 0.245903 -0.043264 0.252708 -0.036102 0.002644 -0.041265 9 O -0.043268 0.245885 0.252769 0.002644 -0.036108 -0.041275 7 8 9 1 C 0.004881 0.245903 -0.043268 2 C 0.004871 -0.043264 0.245885 3 C 0.370451 0.252708 0.252769 4 H -0.000183 -0.036102 0.002644 5 H -0.000183 0.002644 -0.036108 6 H -0.063082 -0.041265 -0.041275 7 H 0.648757 -0.041302 -0.041300 8 O -0.041302 8.201916 -0.038518 9 O -0.041300 -0.038518 8.201887 Mulliken charges: 1 1 C 0.112928 2 C 0.112907 3 C 0.302509 4 H 0.121441 5 H 0.121443 6 H 0.117115 7 H 0.117091 8 O -0.502718 9 O -0.502716 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.234369 2 C 0.234350 3 C 0.536715 8 O -0.502718 9 O -0.502716 Electronic spatial extent (au): = 302.7853 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4419 Y= 0.0001 Z= 0.0007 Tot= 0.4419 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.1106 YY= -30.9073 ZZ= -29.2877 XY= -0.0007 XZ= -0.0007 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.6579 YY= -3.1387 ZZ= -1.5192 XY= -0.0007 XZ= -0.0007 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.5391 YYY= 0.0031 ZZZ= -0.0002 XYY= -6.8129 XXY= -0.0016 XXZ= -0.0001 XZZ= 3.9355 YZZ= -0.0006 YYZ= 0.0011 XYZ= 0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -171.6727 YYYY= -158.8662 ZZZZ= -33.6861 XXXY= 0.0029 XXXZ= -0.0071 YYYX= -0.0040 YYYZ= -0.0009 ZZZX= -0.0001 ZZZY= -0.0005 XXYY= -47.7446 XXZZ= -36.4966 YYZZ= -33.0313 XXYZ= -0.0013 YYXZ= -0.0012 ZZXY= 0.0001 N-N= 1.753571564943D+02 E-N=-9.757308532540D+02 KE= 2.646239597822D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.173917 29.027940 2 O -19.173906 29.027936 3 O -10.296296 15.890352 4 O -10.237203 15.875776 5 O -10.236401 15.888732 6 O -1.090920 2.293945 7 O -1.001541 2.779533 8 O -0.764996 1.744168 9 O -0.645859 1.931298 10 O -0.611664 1.728478 11 O -0.533153 1.299930 12 O -0.500863 1.205858 13 O -0.446015 1.656630 14 O -0.435999 1.808597 15 O -0.388709 2.018753 16 O -0.355427 1.393377 17 O -0.349455 2.521560 18 O -0.340952 2.227717 19 O -0.192209 1.991401 20 V 0.036273 1.659602 21 V 0.102352 1.950838 22 V 0.114008 1.033084 23 V 0.120769 1.642293 24 V 0.146290 1.762241 25 V 0.157895 1.341771 26 V 0.166557 1.064691 27 V 0.179016 2.407789 28 V 0.322828 1.876066 29 V 0.382668 2.391828 30 V 0.479159 1.822395 31 V 0.514942 2.413513 32 V 0.522364 1.947427 33 V 0.535428 2.545853 34 V 0.580830 1.882633 35 V 0.594789 2.500737 36 V 0.622466 2.154757 37 V 0.675870 2.064216 38 V 0.729422 2.116158 39 V 0.801800 2.567219 40 V 0.802307 2.474817 41 V 0.823481 2.682428 42 V 0.855218 2.339244 43 V 0.888283 2.558114 44 V 0.949312 3.447986 45 V 0.989172 2.237378 46 V 1.021860 2.783392 47 V 1.045790 2.563599 48 V 1.067516 3.156622 49 V 1.128503 2.777758 50 V 1.201015 2.579329 51 V 1.326462 2.472983 52 V 1.347558 2.483447 53 V 1.358009 3.186117 54 V 1.411465 2.510458 55 V 1.527473 2.839102 56 V 1.539581 2.606741 57 V 1.667768 2.900974 58 V 1.703329 2.730799 59 V 1.784080 2.973877 60 V 1.865080 3.519370 61 V 1.883934 3.223795 62 V 1.895396 3.833835 63 V 1.907560 2.931656 64 V 1.916576 3.068251 65 V 1.934399 3.531135 66 V 1.990003 3.086327 67 V 2.035920 3.085961 68 V 2.053852 3.305844 69 V 2.075685 3.522492 70 V 2.247223 3.404340 71 V 2.363891 3.732474 72 V 2.385574 3.338357 73 V 2.410505 3.841633 74 V 2.436124 3.474183 75 V 2.447942 3.637296 76 V 2.523103 4.126303 77 V 2.546764 3.644077 78 V 2.590233 4.318054 79 V 2.700657 3.795520 80 V 2.710492 3.984344 81 V 2.730669 4.294414 82 V 2.787078 4.420425 83 V 2.817039 3.975871 84 V 2.923660 4.200927 85 V 2.980433 4.824439 86 V 3.153045 4.850926 87 V 3.259222 5.309447 88 V 3.266305 5.005518 89 V 3.369830 5.050654 90 V 3.745455 6.466721 91 V 3.939759 10.518186 92 V 4.014796 10.755758 93 V 4.238506 10.209969 94 V 4.431537 9.917560 95 V 4.647743 9.240787 Total kinetic energy from orbitals= 2.646239597822D+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 0.019287382 0.017132367 0.000031991 2 6 0.019381776 -0.017124198 -0.000018885 3 6 -0.034216090 -0.000026142 -0.000000606 4 1 -0.009920089 0.000044533 -0.000008307 5 1 -0.009958170 -0.000047620 0.000001097 6 1 0.005585066 0.000004644 0.005439750 7 1 0.005603906 0.000004591 -0.005431102 8 8 0.002127862 0.012611509 -0.000014869 9 8 0.002108357 -0.012599685 0.000000929 ------------------------------------------------------------------- Cartesian Forces: Max 0.034216090 RMS 0.010803280 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020485289 RMS 0.006451370 Search for a local minimum. Step number 1 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01063 0.02021 0.02411 0.02642 0.07753 Eigenvalues --- 0.10077 0.11301 0.11675 0.16000 0.16000 Eigenvalues --- 0.22530 0.23576 0.33957 0.33958 0.35173 Eigenvalues --- 0.36256 0.37439 0.37443 0.42877 0.44649 Eigenvalues --- 0.53526 RFO step: Lambda=-5.38044231D-03 EMin= 1.06287314D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02584346 RMS(Int)= 0.00070626 Iteration 2 RMS(Cart)= 0.00067250 RMS(Int)= 0.00022374 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00022374 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54264 -0.02049 0.00000 -0.03645 -0.03661 2.50602 R2 2.01889 0.00678 0.00000 0.01784 0.01784 2.03673 R3 2.65098 -0.00995 0.00000 -0.02187 -0.02193 2.62905 R4 2.01883 0.00680 0.00000 0.01789 0.01789 2.03673 R5 2.65116 -0.00997 0.00000 -0.02191 -0.02197 2.62919 R6 2.07402 -0.00168 0.00000 -0.00488 -0.00488 2.06915 R7 2.07401 -0.00167 0.00000 -0.00484 -0.00484 2.06917 R8 2.75651 -0.01435 0.00000 -0.03785 -0.03772 2.71879 R9 2.75628 -0.01434 0.00000 -0.03779 -0.03766 2.71862 A1 2.38527 -0.00847 0.00000 -0.04776 -0.04770 2.33757 A2 1.93057 0.00231 0.00000 0.00706 0.00694 1.93751 A3 1.96735 0.00616 0.00000 0.04070 0.04076 2.00810 A4 2.38570 -0.00851 0.00000 -0.04799 -0.04793 2.33777 A5 1.93043 0.00232 0.00000 0.00712 0.00700 1.93743 A6 1.96705 0.00619 0.00000 0.04087 0.04093 2.00798 A7 2.03271 -0.00755 0.00000 -0.07451 -0.07448 1.95823 A8 1.89233 0.00110 0.00000 0.01415 0.01361 1.90594 A9 1.89245 0.00109 0.00000 0.01406 0.01352 1.90598 A10 1.89222 0.00111 0.00000 0.01426 0.01372 1.90594 A11 1.89239 0.00110 0.00000 0.01419 0.01364 1.90604 A12 1.85383 0.00419 0.00000 0.02648 0.02626 1.88009 A13 1.85494 -0.00441 0.00000 -0.02031 -0.02009 1.83485 A14 1.85500 -0.00441 0.00000 -0.02035 -0.02012 1.83488 D1 -0.00068 0.00001 0.00000 0.00027 0.00026 -0.00042 D2 3.14121 0.00001 0.00000 0.00020 0.00019 3.14141 D3 3.14154 -0.00001 0.00000 -0.00017 -0.00018 3.14137 D4 0.00025 -0.00001 0.00000 -0.00024 -0.00025 0.00000 D5 0.00002 0.00001 0.00000 0.00023 0.00024 0.00026 D6 -3.14110 0.00000 0.00000 -0.00006 -0.00008 -3.14118 D7 -0.00041 0.00000 0.00000 0.00015 0.00015 -0.00027 D8 3.14140 0.00000 0.00000 0.00011 0.00011 3.14151 D9 -2.03101 -0.00397 0.00000 -0.03707 -0.03740 -2.06841 D10 2.03035 0.00398 0.00000 0.03698 0.03730 2.06765 D11 -0.00027 -0.00001 0.00000 -0.00014 -0.00014 -0.00042 D12 2.03107 0.00398 0.00000 0.03700 0.03732 2.06839 D13 -2.03010 -0.00399 0.00000 -0.03717 -0.03749 -2.06759 D14 0.00041 0.00000 0.00000 0.00000 0.00001 0.00042 Item Value Threshold Converged? Maximum Force 0.020485 0.000450 NO RMS Force 0.006451 0.000300 NO Maximum Displacement 0.073817 0.001800 NO RMS Displacement 0.026202 0.001200 NO Predicted change in Energy=-2.771203D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.986267 -0.662977 0.000035 2 6 0 -0.986181 0.663154 0.000073 3 6 0 1.161018 -0.000076 0.000138 4 1 0 -1.762491 -1.410716 0.000262 5 1 0 -1.762152 1.411150 0.000021 6 1 0 1.771976 -0.000130 -0.908508 7 1 0 1.771490 -0.000217 0.909126 8 8 0 0.312429 -1.161890 -0.000148 9 8 0 0.312689 1.161820 -0.000085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.326131 0.000000 3 C 2.247280 2.247295 0.000000 4 H 1.077793 2.214406 3.246045 0.000000 5 H 2.214498 1.077789 3.245994 2.821866 0.000000 6 H 2.978711 2.978741 1.094946 3.912553 3.912442 7 H 2.978409 2.978454 1.094959 3.912105 3.912168 8 O 1.391231 2.239904 1.438720 2.089786 3.305211 9 O 2.239904 1.391305 1.438633 3.305195 2.089768 6 7 8 9 6 H 0.000000 7 H 1.817633 0.000000 8 O 2.074869 2.074879 0.000000 9 O 2.074821 2.074872 2.323710 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 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 -0.990270 -0.662944 0.000022 2 6 0 -0.990135 0.663187 0.000060 3 6 0 1.157039 -0.000123 0.000124 4 1 0 -1.766522 -1.410654 0.000249 5 1 0 -1.766078 1.411212 0.000007 6 1 0 1.767998 -0.000200 -0.908521 7 1 0 1.767512 -0.000287 0.909112 8 8 0 0.308407 -1.161905 -0.000162 9 8 0 0.308754 1.161805 -0.000098 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8826432 8.5062767 4.4732534 Standard basis: 6-31G(d,p) (6D, 7F) There are 95 symmetry adapted cartesian basis functions of A symmetry. There are 95 symmetry adapted basis functions of A symmetry. 95 basis functions, 168 primitive gaussians, 95 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 176.9725354391 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 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= 95 RedAO= T EigKep= 2.16D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\13_diox_BL.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000008 -0.000005 0.000027 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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=11363506. 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) = -267.115747750 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0089 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 0.002696657 -0.006216000 0.000008888 2 6 0.002748179 0.006235321 -0.000004836 3 6 -0.008988600 -0.000020543 -0.000009080 4 1 -0.002085260 0.002288594 -0.000006974 5 1 -0.002095376 -0.002297716 0.000005273 6 1 0.003235765 -0.000001887 -0.000107715 7 1 0.003231932 0.000002348 0.000112055 8 8 0.000647112 0.005459374 0.000002864 9 8 0.000609592 -0.005449491 -0.000000474 ------------------------------------------------------------------- Cartesian Forces: Max 0.008988600 RMS 0.003183440 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003713607 RMS 0.001576853 Search for a local minimum. Step number 2 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.27D-03 DEPred=-2.77D-03 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 1.65D-01 DXNew= 5.0454D-01 4.9489D-01 Trust test= 1.18D+00 RLast= 1.65D-01 DXMaxT set to 4.95D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01058 0.02036 0.02375 0.02619 0.07381 Eigenvalues --- 0.08547 0.11599 0.11954 0.13898 0.16000 Eigenvalues --- 0.22521 0.24436 0.33262 0.33957 0.34669 Eigenvalues --- 0.36274 0.37441 0.37974 0.42858 0.44488 Eigenvalues --- 0.57225 RFO step: Lambda=-3.86492824D-04 EMin= 1.05798364D-02 Quartic linear search produced a step of 0.24718. Iteration 1 RMS(Cart)= 0.01358026 RMS(Int)= 0.00018016 Iteration 2 RMS(Cart)= 0.00016101 RMS(Int)= 0.00007279 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007279 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50602 0.00122 -0.00905 0.01011 0.00100 2.50703 R2 2.03673 -0.00009 0.00441 -0.00359 0.00082 2.03756 R3 2.62905 -0.00155 -0.00542 0.00007 -0.00537 2.62368 R4 2.03673 -0.00009 0.00442 -0.00360 0.00083 2.03755 R5 2.62919 -0.00158 -0.00543 0.00001 -0.00544 2.62374 R6 2.06915 0.00189 -0.00121 0.00786 0.00665 2.07580 R7 2.06917 0.00189 -0.00120 0.00785 0.00665 2.07583 R8 2.71879 -0.00297 -0.00932 -0.00388 -0.01316 2.70563 R9 2.71862 -0.00294 -0.00931 -0.00381 -0.01307 2.70555 A1 2.33757 -0.00260 -0.01179 -0.01310 -0.02487 2.31270 A2 1.93751 -0.00110 0.00172 -0.00547 -0.00379 1.93372 A3 2.00810 0.00370 0.01007 0.01857 0.02866 2.03677 A4 2.33777 -0.00262 -0.01185 -0.01318 -0.02501 2.31277 A5 1.93743 -0.00110 0.00173 -0.00545 -0.00376 1.93368 A6 2.00798 0.00371 0.01012 0.01863 0.02876 2.03674 A7 1.95823 -0.00260 -0.01841 -0.01587 -0.03425 1.92399 A8 1.90594 0.00075 0.00336 0.00569 0.00888 1.91482 A9 1.90598 0.00076 0.00334 0.00573 0.00890 1.91488 A10 1.90594 0.00075 0.00339 0.00565 0.00887 1.91481 A11 1.90604 0.00075 0.00337 0.00561 0.00881 1.91485 A12 1.88009 -0.00033 0.00649 -0.00653 -0.00011 1.87998 A13 1.83485 0.00126 -0.00496 0.00873 0.00384 1.83869 A14 1.83488 0.00126 -0.00497 0.00872 0.00382 1.83871 D1 -0.00042 0.00000 0.00007 0.00013 0.00019 -0.00023 D2 3.14141 0.00000 0.00005 0.00016 0.00020 -3.14158 D3 3.14137 0.00000 -0.00004 0.00014 0.00010 3.14146 D4 0.00000 0.00000 -0.00006 0.00017 0.00011 0.00011 D5 0.00026 0.00000 0.00006 -0.00012 -0.00006 0.00020 D6 -3.14118 0.00000 -0.00002 -0.00010 -0.00013 -3.14131 D7 -0.00027 0.00000 0.00004 -0.00015 -0.00011 -0.00038 D8 3.14151 0.00000 0.00003 -0.00012 -0.00010 3.14141 D9 -2.06841 -0.00113 -0.00924 -0.00625 -0.01560 -2.08401 D10 2.06765 0.00113 0.00922 0.00613 0.01546 2.08311 D11 -0.00042 0.00000 -0.00004 0.00002 -0.00001 -0.00043 D12 2.06839 0.00113 0.00922 0.00631 0.01565 2.08404 D13 -2.06759 -0.00113 -0.00927 -0.00606 -0.01544 -2.08303 D14 0.00042 0.00000 0.00000 0.00007 0.00007 0.00049 Item Value Threshold Converged? Maximum Force 0.003714 0.000450 NO RMS Force 0.001577 0.000300 NO Maximum Displacement 0.035975 0.001800 NO RMS Displacement 0.013595 0.001200 NO Predicted change in Energy=-3.448956D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.984216 -0.663221 0.000046 2 6 0 -0.984103 0.663441 0.000101 3 6 0 1.158253 -0.000092 0.000111 4 1 0 -1.779134 -1.391702 0.000185 5 1 0 -1.778843 1.392113 0.000120 6 1 0 1.786743 -0.000213 -0.900792 7 1 0 1.786166 -0.000160 0.901435 8 8 0 0.313696 -1.156226 -0.000122 9 8 0 0.313949 1.156177 -0.000171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.326663 0.000000 3 C 2.242747 2.242759 0.000000 4 H 1.078229 2.203562 3.250357 0.000000 5 H 2.203594 1.078227 3.250349 2.783814 0.000000 6 H 2.988194 2.988249 1.098466 3.932363 3.932381 7 H 2.987836 2.987835 1.098480 3.931920 3.931931 8 O 1.388391 2.235055 1.431755 2.106035 3.297385 9 O 2.235049 1.388426 1.431716 3.297375 2.106049 6 7 8 9 6 H 0.000000 7 H 1.802228 0.000000 8 O 2.077846 2.077850 0.000000 9 O 2.077855 2.077844 2.312403 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 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 -0.988787 -0.663310 0.000042 2 6 0 -0.988778 0.663353 0.000097 3 6 0 1.153630 -0.000012 0.000107 4 1 0 -1.783648 -1.391853 0.000181 5 1 0 -1.783576 1.391962 0.000116 6 1 0 1.782120 -0.000084 -0.900796 7 1 0 1.781542 -0.000031 0.901431 8 8 0 0.309163 -1.156213 -0.000126 9 8 0 0.309234 1.156191 -0.000175 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8753496 8.5852246 4.4908781 Standard basis: 6-31G(d,p) (6D, 7F) There are 95 symmetry adapted cartesian basis functions of A symmetry. There are 95 symmetry adapted basis functions of A symmetry. 95 basis functions, 168 primitive gaussians, 95 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.3104172506 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 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= 95 RedAO= T EigKep= 2.19D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\13_diox_BL.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000013 -0.000007 -0.000056 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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=11363506. 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) = -267.116098684 A.U. after 9 cycles NFock= 9 Conv=0.97D-08 -V/T= 2.0088 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 0.000339254 -0.002605181 0.000011792 2 6 0.000363309 0.002609055 -0.000009918 3 6 -0.001410664 -0.000012543 0.000003660 4 1 0.000211205 0.000445067 -0.000002009 5 1 0.000209106 -0.000447429 0.000001851 6 1 0.000254031 0.000003224 -0.000468332 7 1 0.000256006 0.000000564 0.000469170 8 8 -0.000103256 0.000061902 -0.000006039 9 8 -0.000118991 -0.000054660 -0.000000177 ------------------------------------------------------------------- Cartesian Forces: Max 0.002609055 RMS 0.000791610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001921271 RMS 0.000419917 Search for a local minimum. Step number 3 out of a maximum of 47 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= -3.51D-04 DEPred=-3.45D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 7.68D-02 DXNew= 8.3231D-01 2.3038D-01 Trust test= 1.02D+00 RLast= 7.68D-02 DXMaxT set to 4.95D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01057 0.02035 0.02354 0.02605 0.07285 Eigenvalues --- 0.08666 0.11652 0.12009 0.13424 0.16000 Eigenvalues --- 0.22526 0.24935 0.32432 0.33957 0.34696 Eigenvalues --- 0.36265 0.37441 0.38058 0.42839 0.44088 Eigenvalues --- 0.58639 RFO step: Lambda=-1.52837812D-05 EMin= 1.05691028D-02 Quartic linear search produced a step of 0.05183. Iteration 1 RMS(Cart)= 0.00110738 RMS(Int)= 0.00000189 Iteration 2 RMS(Cart)= 0.00000128 RMS(Int)= 0.00000128 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000128 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50703 0.00192 0.00005 0.00346 0.00351 2.51054 R2 2.03756 -0.00046 0.00004 -0.00116 -0.00112 2.03644 R3 2.62368 -0.00060 -0.00028 -0.00131 -0.00159 2.62209 R4 2.03755 -0.00046 0.00004 -0.00116 -0.00112 2.03644 R5 2.62374 -0.00062 -0.00028 -0.00134 -0.00162 2.62212 R6 2.07580 0.00053 0.00034 0.00138 0.00172 2.07752 R7 2.07583 0.00053 0.00034 0.00138 0.00173 2.07756 R8 2.70563 -0.00012 -0.00068 -0.00046 -0.00114 2.70449 R9 2.70555 -0.00011 -0.00068 -0.00044 -0.00111 2.70444 A1 2.31270 -0.00014 -0.00129 -0.00084 -0.00213 2.31057 A2 1.93372 -0.00010 -0.00020 0.00027 0.00007 1.93379 A3 2.03677 0.00024 0.00149 0.00057 0.00206 2.03882 A4 2.31277 -0.00014 -0.00130 -0.00087 -0.00217 2.31060 A5 1.93368 -0.00010 -0.00019 0.00030 0.00010 1.93378 A6 2.03674 0.00024 0.00149 0.00058 0.00207 2.03881 A7 1.92399 0.00007 -0.00178 0.00070 -0.00108 1.92291 A8 1.91482 -0.00020 0.00046 -0.00088 -0.00042 1.91440 A9 1.91488 -0.00021 0.00046 -0.00093 -0.00047 1.91440 A10 1.91481 -0.00020 0.00046 -0.00087 -0.00042 1.91439 A11 1.91485 -0.00020 0.00046 -0.00088 -0.00042 1.91443 A12 1.87998 0.00075 -0.00001 0.00290 0.00289 1.88287 A13 1.83869 -0.00027 0.00020 -0.00173 -0.00153 1.83716 A14 1.83871 -0.00028 0.00020 -0.00174 -0.00154 1.83717 D1 -0.00023 0.00000 0.00001 0.00013 0.00014 -0.00009 D2 -3.14158 0.00000 0.00001 -0.00001 0.00000 -3.14158 D3 3.14146 0.00000 0.00001 -0.00005 -0.00004 3.14142 D4 0.00011 0.00000 0.00001 -0.00019 -0.00018 -0.00007 D5 0.00020 0.00000 0.00000 0.00019 0.00019 0.00039 D6 -3.14131 0.00000 -0.00001 0.00004 0.00004 -3.14127 D7 -0.00038 0.00000 -0.00001 0.00010 0.00009 -0.00028 D8 3.14141 0.00000 0.00000 -0.00002 -0.00002 3.14139 D9 -2.08401 -0.00008 -0.00081 -0.00021 -0.00102 -2.08504 D10 2.08311 0.00008 0.00080 0.00004 0.00084 2.08395 D11 -0.00043 0.00000 0.00000 -0.00012 -0.00012 -0.00055 D12 2.08404 0.00009 0.00081 0.00015 0.00096 2.08500 D13 -2.08303 -0.00009 -0.00080 -0.00014 -0.00095 -2.08397 D14 0.00049 0.00000 0.00000 0.00002 0.00002 0.00052 Item Value Threshold Converged? Maximum Force 0.001921 0.000450 NO RMS Force 0.000420 0.000300 NO Maximum Displacement 0.003203 0.001800 NO RMS Displacement 0.001107 0.001200 YES Predicted change in Energy=-8.507057D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.983059 -0.664148 0.000096 2 6 0 -0.982929 0.664371 0.000061 3 6 0 1.156558 -0.000102 0.000114 4 1 0 -1.779099 -1.390525 0.000239 5 1 0 -1.778801 1.390929 0.000095 6 1 0 1.786072 -0.000161 -0.901187 7 1 0 1.785465 -0.000198 0.901860 8 8 0 0.314024 -1.156965 -0.000196 9 8 0 0.314278 1.156916 -0.000169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328519 0.000000 3 C 2.240295 2.240297 0.000000 4 H 1.077638 2.203744 3.248286 0.000000 5 H 2.203758 1.077636 3.248276 2.781455 0.000000 6 H 2.986851 2.986841 1.099377 3.931428 3.931381 7 H 2.986425 2.986452 1.099395 3.930909 3.930954 8 O 1.387550 2.235923 1.431152 2.106114 3.297223 9 O 2.235925 1.387569 1.431127 3.297224 2.106120 6 7 8 9 6 H 0.000000 7 H 1.803047 0.000000 8 O 2.077717 2.077727 0.000000 9 O 2.077700 2.077729 2.313881 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 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 -0.987844 -0.664223 0.000104 2 6 0 -0.987801 0.664296 0.000069 3 6 0 1.151730 -0.000036 0.000121 4 1 0 -1.783836 -1.390652 0.000246 5 1 0 -1.783721 1.390802 0.000103 6 1 0 1.781244 -0.000054 -0.901180 7 1 0 1.780636 -0.000091 0.901867 8 8 0 0.309272 -1.156955 -0.000188 9 8 0 0.309374 1.156926 -0.000161 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8908652 8.5737034 4.4918059 Standard basis: 6-31G(d,p) (6D, 7F) There are 95 symmetry adapted cartesian basis functions of A symmetry. There are 95 symmetry adapted basis functions of A symmetry. 95 basis functions, 168 primitive gaussians, 95 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.3300030315 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 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= 95 RedAO= T EigKep= 2.20D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\13_diox_BL.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000005 -0.000003 0.000007 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=11363506. 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) = -267.116105869 A.U. after 8 cycles NFock= 8 Conv=0.49D-08 -V/T= 2.0088 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 -0.000091452 -0.000044071 -0.000001970 2 6 -0.000080683 0.000047261 0.000003498 3 6 0.000658951 -0.000007236 -0.000001861 4 1 -0.000019757 0.000049737 -0.000002048 5 1 -0.000021229 -0.000050367 0.000002416 6 1 -0.000043336 -0.000001090 -0.000036566 7 1 -0.000044802 0.000001630 0.000038691 8 8 -0.000173139 0.000166063 0.000002109 9 8 -0.000184554 -0.000161927 -0.000004270 ------------------------------------------------------------------- Cartesian Forces: Max 0.000658951 RMS 0.000147042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000352291 RMS 0.000098150 Search for a local minimum. Step number 4 out of a maximum of 47 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= -7.19D-06 DEPred=-8.51D-06 R= 8.45D-01 TightC=F SS= 1.41D+00 RLast= 8.06D-03 DXNew= 8.3231D-01 2.4166D-02 Trust test= 8.45D-01 RLast= 8.06D-03 DXMaxT set to 4.95D-01 ITU= 1 1 1 0 Eigenvalues --- 0.01056 0.02036 0.02352 0.02604 0.07265 Eigenvalues --- 0.08987 0.11674 0.12031 0.12437 0.16000 Eigenvalues --- 0.22527 0.28018 0.33694 0.33958 0.35180 Eigenvalues --- 0.36270 0.37441 0.37644 0.42839 0.45034 Eigenvalues --- 0.57612 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-6.40423994D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.86656 0.13344 Iteration 1 RMS(Cart)= 0.00036640 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51054 -0.00012 -0.00047 0.00035 -0.00012 2.51042 R2 2.03644 -0.00002 0.00015 -0.00022 -0.00007 2.03637 R3 2.62209 0.00006 0.00021 -0.00018 0.00003 2.62212 R4 2.03644 -0.00002 0.00015 -0.00022 -0.00007 2.03637 R5 2.62212 0.00006 0.00022 -0.00020 0.00002 2.62214 R6 2.07752 0.00001 -0.00023 0.00027 0.00004 2.07756 R7 2.07756 0.00001 -0.00023 0.00027 0.00004 2.07760 R8 2.70449 0.00012 0.00015 0.00015 0.00030 2.70479 R9 2.70444 0.00013 0.00015 0.00017 0.00032 2.70476 A1 2.31057 -0.00002 0.00028 -0.00043 -0.00015 2.31042 A2 1.93379 -0.00006 -0.00001 -0.00024 -0.00024 1.93355 A3 2.03882 0.00008 -0.00027 0.00067 0.00039 2.03922 A4 2.31060 -0.00002 0.00029 -0.00045 -0.00016 2.31044 A5 1.93378 -0.00006 -0.00001 -0.00023 -0.00024 1.93354 A6 2.03881 0.00008 -0.00028 0.00067 0.00040 2.03921 A7 1.92291 0.00005 0.00014 0.00063 0.00077 1.92368 A8 1.91440 0.00007 0.00006 0.00002 0.00008 1.91447 A9 1.91440 0.00008 0.00006 0.00003 0.00009 1.91450 A10 1.91439 0.00007 0.00006 0.00003 0.00008 1.91448 A11 1.91443 0.00007 0.00006 0.00000 0.00006 1.91449 A12 1.88287 -0.00035 -0.00039 -0.00074 -0.00112 1.88175 A13 1.83716 0.00023 0.00020 0.00060 0.00080 1.83797 A14 1.83717 0.00023 0.00021 0.00060 0.00080 1.83797 D1 -0.00009 0.00000 -0.00002 0.00003 0.00002 -0.00007 D2 -3.14158 0.00000 0.00000 0.00007 0.00007 -3.14151 D3 3.14142 0.00000 0.00001 0.00005 0.00006 3.14148 D4 -0.00007 0.00000 0.00002 0.00009 0.00012 0.00005 D5 0.00039 0.00000 -0.00002 -0.00003 -0.00005 0.00034 D6 -3.14127 0.00000 -0.00001 -0.00001 -0.00002 -3.14129 D7 -0.00028 0.00000 -0.00001 -0.00011 -0.00013 -0.00041 D8 3.14139 0.00000 0.00000 -0.00008 -0.00008 3.14131 D9 -2.08504 0.00008 0.00014 0.00035 0.00049 -2.08455 D10 2.08395 -0.00008 -0.00011 -0.00046 -0.00057 2.08339 D11 -0.00055 0.00000 0.00002 -0.00004 -0.00002 -0.00058 D12 2.08500 -0.00008 -0.00013 -0.00030 -0.00043 2.08457 D13 -2.08397 0.00008 0.00013 0.00049 0.00062 -2.08335 D14 0.00052 0.00000 0.00000 0.00009 0.00009 0.00061 Item Value Threshold Converged? Maximum Force 0.000352 0.000450 YES RMS Force 0.000098 0.000300 YES Maximum Displacement 0.001227 0.001800 YES RMS Displacement 0.000366 0.001200 YES Predicted change in Energy=-5.994004D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3285 -DE/DX = -0.0001 ! ! R2 R(1,4) 1.0776 -DE/DX = 0.0 ! ! R3 R(1,8) 1.3875 -DE/DX = 0.0001 ! ! R4 R(2,5) 1.0776 -DE/DX = 0.0 ! ! R5 R(2,9) 1.3876 -DE/DX = 0.0001 ! ! R6 R(3,6) 1.0994 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0994 -DE/DX = 0.0 ! ! R8 R(3,8) 1.4312 -DE/DX = 0.0001 ! ! R9 R(3,9) 1.4311 -DE/DX = 0.0001 ! ! A1 A(2,1,4) 132.3857 -DE/DX = 0.0 ! ! A2 A(2,1,8) 110.7983 -DE/DX = -0.0001 ! ! A3 A(4,1,8) 116.816 -DE/DX = 0.0001 ! ! A4 A(1,2,5) 132.3876 -DE/DX = 0.0 ! ! A5 A(1,2,9) 110.7972 -DE/DX = -0.0001 ! ! A6 A(5,2,9) 116.8152 -DE/DX = 0.0001 ! ! A7 A(6,3,7) 110.1745 -DE/DX = 0.0001 ! ! A8 A(6,3,8) 109.6869 -DE/DX = 0.0001 ! ! A9 A(6,3,9) 109.6873 -DE/DX = 0.0001 ! ! A10 A(7,3,8) 109.6867 -DE/DX = 0.0001 ! ! A11 A(7,3,9) 109.6886 -DE/DX = 0.0001 ! ! A12 A(8,3,9) 107.8808 -DE/DX = -0.0004 ! ! A13 A(1,8,3) 105.2617 -DE/DX = 0.0002 ! ! A14 A(2,9,3) 105.2621 -DE/DX = 0.0002 ! ! D1 D(4,1,2,5) -0.0051 -DE/DX = 0.0 ! ! D2 D(4,1,2,9) -179.9993 -DE/DX = 0.0 ! ! D3 D(8,1,2,5) 179.9904 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.0039 -DE/DX = 0.0 ! ! D5 D(2,1,8,3) 0.0223 -DE/DX = 0.0 ! ! D6 D(4,1,8,3) -179.9815 -DE/DX = 0.0 ! ! D7 D(1,2,9,3) -0.0163 -DE/DX = 0.0 ! ! D8 D(5,2,9,3) 179.9885 -DE/DX = 0.0 ! ! D9 D(6,3,8,1) -119.4639 -DE/DX = 0.0001 ! ! D10 D(7,3,8,1) 119.4018 -DE/DX = -0.0001 ! ! D11 D(9,3,8,1) -0.0317 -DE/DX = 0.0 ! ! D12 D(6,3,9,2) 119.4615 -DE/DX = -0.0001 ! ! D13 D(7,3,9,2) -119.4028 -DE/DX = 0.0001 ! ! D14 D(8,3,9,2) 0.0296 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.983059 -0.664148 0.000096 2 6 0 -0.982929 0.664371 0.000061 3 6 0 1.156558 -0.000102 0.000114 4 1 0 -1.779099 -1.390525 0.000239 5 1 0 -1.778801 1.390929 0.000095 6 1 0 1.786072 -0.000161 -0.901187 7 1 0 1.785465 -0.000198 0.901860 8 8 0 0.314024 -1.156965 -0.000196 9 8 0 0.314278 1.156916 -0.000169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328519 0.000000 3 C 2.240295 2.240297 0.000000 4 H 1.077638 2.203744 3.248286 0.000000 5 H 2.203758 1.077636 3.248276 2.781455 0.000000 6 H 2.986851 2.986841 1.099377 3.931428 3.931381 7 H 2.986425 2.986452 1.099395 3.930909 3.930954 8 O 1.387550 2.235923 1.431152 2.106114 3.297223 9 O 2.235925 1.387569 1.431127 3.297224 2.106120 6 7 8 9 6 H 0.000000 7 H 1.803047 0.000000 8 O 2.077717 2.077727 0.000000 9 O 2.077700 2.077729 2.313881 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 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 -0.987844 -0.664223 0.000104 2 6 0 -0.987801 0.664296 0.000069 3 6 0 1.151730 -0.000036 0.000121 4 1 0 -1.783836 -1.390652 0.000246 5 1 0 -1.783721 1.390802 0.000103 6 1 0 1.781244 -0.000054 -0.901180 7 1 0 1.780636 -0.000091 0.901867 8 8 0 0.309272 -1.156955 -0.000188 9 8 0 0.309374 1.156926 -0.000161 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8908652 8.5737034 4.4918059 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17704 -19.17704 -10.29397 -10.23448 -10.23357 Alpha occ. eigenvalues -- -1.10762 -1.01372 -0.77019 -0.64959 -0.61415 Alpha occ. eigenvalues -- -0.53802 -0.50113 -0.45092 -0.44322 -0.38866 Alpha occ. eigenvalues -- -0.35748 -0.35354 -0.34757 -0.19221 Alpha virt. eigenvalues -- 0.04110 0.11124 0.11861 0.12967 0.14288 Alpha virt. eigenvalues -- 0.16607 0.16690 0.18939 0.32613 0.39110 Alpha virt. eigenvalues -- 0.48243 0.51763 0.52525 0.54587 0.58282 Alpha virt. eigenvalues -- 0.60356 0.62242 0.66472 0.72520 0.79719 Alpha virt. eigenvalues -- 0.80202 0.81668 0.85112 0.88835 0.95095 Alpha virt. eigenvalues -- 0.99854 1.02784 1.05407 1.06307 1.12001 Alpha virt. eigenvalues -- 1.20942 1.32560 1.33991 1.35143 1.40625 Alpha virt. eigenvalues -- 1.50418 1.53572 1.68590 1.69716 1.82585 Alpha virt. eigenvalues -- 1.86455 1.87632 1.88383 1.91815 1.92493 Alpha virt. eigenvalues -- 1.94137 2.04574 2.05813 2.08083 2.08164 Alpha virt. eigenvalues -- 2.24473 2.38303 2.38679 2.44022 2.46357 Alpha virt. eigenvalues -- 2.47873 2.52778 2.53169 2.62044 2.69438 Alpha virt. eigenvalues -- 2.72691 2.74104 2.81542 2.81994 2.94320 Alpha virt. eigenvalues -- 2.99683 3.14752 3.23181 3.25974 3.39609 Alpha virt. eigenvalues -- 3.71794 3.94752 4.06278 4.25140 4.43804 Alpha virt. eigenvalues -- 4.60842 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17704 -19.17704 -10.29397 -10.23448 -10.23357 1 1 C 1S 0.00001 -0.00001 -0.00009 0.70226 -0.70172 2 2S 0.00018 0.00021 -0.00034 0.03422 -0.03489 3 2PX 0.00030 0.00017 0.00004 0.00076 -0.00073 4 2PY -0.00011 -0.00013 -0.00017 -0.00048 -0.00006 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00184 -0.00102 0.00053 -0.00452 0.01154 7 3PX -0.00175 -0.00025 0.00115 -0.00011 -0.00030 8 3PY 0.00023 0.00051 0.00082 0.00007 0.00312 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00016 0.00003 0.00018 -0.00647 0.00604 11 4YY 0.00016 -0.00004 -0.00001 -0.00653 0.00607 12 4ZZ 0.00003 -0.00002 -0.00013 -0.00697 0.00678 13 4XY -0.00002 -0.00010 0.00002 0.00002 -0.00016 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 -0.00001 -0.00001 -0.00009 0.70137 0.70261 17 2S -0.00013 0.00024 -0.00034 0.03418 0.03493 18 2PX -0.00026 0.00023 0.00004 0.00076 0.00073 19 2PY -0.00008 0.00015 0.00017 0.00048 -0.00006 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.00158 -0.00138 0.00053 -0.00450 -0.01155 22 3PX 0.00166 -0.00061 0.00115 -0.00011 0.00030 23 3PY 0.00011 -0.00055 -0.00082 -0.00008 0.00312 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00015 0.00006 0.00018 -0.00646 -0.00605 26 4YY -0.00017 -0.00001 -0.00001 -0.00652 -0.00608 27 4ZZ -0.00003 -0.00001 -0.00013 -0.00696 -0.00679 28 4XY 0.00001 0.00010 -0.00002 -0.00002 -0.00016 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 C 1S 0.00000 0.00003 0.99305 0.00001 0.00000 32 2S 0.00003 0.00032 0.04847 -0.00051 0.00000 33 2PX -0.00003 -0.00024 -0.00101 -0.00018 0.00000 34 2PY -0.00043 0.00005 0.00000 0.00000 -0.00003 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00028 -0.00267 -0.01328 0.00294 0.00000 37 3PX 0.00009 0.00081 0.00038 -0.00201 0.00000 38 3PY 0.00117 -0.00012 0.00000 0.00000 -0.00049 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00002 0.00021 -0.00863 0.00028 0.00000 41 4YY 0.00004 0.00040 -0.00869 0.00006 0.00000 42 4ZZ 0.00001 0.00011 -0.00874 -0.00007 0.00000 43 4XY 0.00020 -0.00002 0.00000 0.00000 -0.00005 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S -0.00003 0.00012 0.00007 -0.00048 0.00042 47 2S -0.00031 0.00016 0.00068 0.00109 -0.00107 48 3PX -0.00003 0.00001 -0.00001 -0.00015 0.00028 49 3PY -0.00007 0.00000 0.00000 -0.00002 0.00006 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 5 H 1S 0.00006 0.00011 0.00007 -0.00048 -0.00042 52 2S 0.00034 0.00009 0.00068 0.00109 0.00107 53 3PX 0.00003 0.00000 -0.00001 -0.00015 -0.00028 54 3PY -0.00007 0.00001 0.00000 0.00002 0.00006 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 6 H 1S 0.00001 0.00012 -0.00017 -0.00013 0.00000 57 2S 0.00000 0.00001 0.00257 0.00013 0.00000 58 3PX 0.00001 0.00006 0.00000 0.00013 0.00000 59 3PY 0.00002 0.00000 0.00000 0.00000 0.00003 60 3PZ -0.00001 -0.00005 -0.00008 0.00005 0.00000 61 7 H 1S 0.00001 0.00012 -0.00017 -0.00013 0.00000 62 2S 0.00000 0.00001 0.00257 0.00013 0.00000 63 3PX 0.00001 0.00006 0.00000 0.00013 0.00000 64 3PY 0.00002 0.00000 0.00000 0.00000 0.00003 65 3PZ 0.00001 0.00005 0.00008 -0.00005 0.00000 66 8 O 1S 0.77187 0.62428 -0.00006 0.00006 0.00004 67 2S 0.02001 0.01629 0.00004 0.00051 -0.00014 68 2PX -0.00023 -0.00017 -0.00010 0.00003 0.00000 69 2PY 0.00072 0.00056 0.00001 0.00008 0.00003 70 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 3S 0.01028 0.00785 0.00106 -0.00221 -0.00033 72 3PX -0.00029 -0.00011 0.00057 0.00033 -0.00096 73 3PY 0.00026 0.00028 -0.00053 -0.00113 0.00016 74 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4XX -0.00637 -0.00514 -0.00021 -0.00016 0.00052 76 4YY -0.00639 -0.00520 -0.00054 0.00017 0.00012 77 4ZZ -0.00634 -0.00507 0.00014 0.00048 -0.00023 78 4XY -0.00002 -0.00001 -0.00025 0.00010 -0.00030 79 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 9 O 1S -0.62426 0.77188 -0.00006 0.00006 -0.00004 82 2S -0.01616 0.02011 0.00004 0.00051 0.00014 83 2PX 0.00019 -0.00021 -0.00010 0.00003 0.00000 84 2PY 0.00058 -0.00069 -0.00001 -0.00008 0.00003 85 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 3S -0.00841 0.00982 0.00106 -0.00221 0.00033 87 3PX 0.00026 -0.00017 0.00057 0.00033 0.00096 88 3PY 0.00020 -0.00033 0.00053 0.00113 0.00016 89 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4XX 0.00516 -0.00636 -0.00021 -0.00016 -0.00052 91 4YY 0.00516 -0.00642 -0.00054 0.00017 -0.00012 92 4ZZ 0.00514 -0.00628 0.00014 0.00048 0.00023 93 4XY -0.00001 0.00001 0.00025 -0.00010 -0.00030 94 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -1.10762 -1.01372 -0.77019 -0.64959 -0.61415 1 1 C 1S -0.05911 -0.04469 -0.13145 -0.06916 0.09849 2 2S 0.10937 0.08577 0.26407 0.13997 -0.20544 3 2PX 0.07626 0.07592 0.00009 -0.11699 -0.00254 4 2PY 0.00986 -0.04794 0.08213 0.16838 0.14622 5 2PZ -0.00001 -0.00002 -0.00001 0.00004 0.00001 6 3S 0.03580 -0.01367 0.16990 0.10903 -0.17076 7 3PX -0.00553 -0.03861 -0.00787 -0.03238 0.01928 8 3PY -0.00116 -0.02490 0.01257 0.02813 0.03473 9 3PZ 0.00000 0.00001 0.00000 0.00001 0.00000 10 4XX 0.01075 0.01338 -0.00811 -0.01618 -0.00232 11 4YY -0.00199 -0.01019 0.00569 0.00603 0.00805 12 4ZZ -0.00942 -0.00696 -0.01434 -0.00411 0.01072 13 4XY -0.00359 -0.00915 -0.00006 0.01084 0.00288 14 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S -0.05911 0.04468 -0.13145 -0.06916 -0.09848 17 2S 0.10936 -0.08577 0.26408 0.13998 0.20543 18 2PX 0.07626 -0.07592 0.00009 -0.11700 0.00256 19 2PY -0.00987 -0.04793 -0.08213 -0.16836 0.14623 20 2PZ -0.00001 0.00001 0.00000 0.00004 -0.00001 21 3S 0.03580 0.01367 0.16990 0.10904 0.17076 22 3PX -0.00553 0.03860 -0.00787 -0.03238 -0.01927 23 3PY 0.00116 -0.02491 -0.01257 -0.02813 0.03473 24 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 25 4XX 0.01075 -0.01338 -0.00811 -0.01618 0.00232 26 4YY -0.00199 0.01019 0.00569 0.00603 -0.00805 27 4ZZ -0.00942 0.00696 -0.01434 -0.00411 -0.01072 28 4XY 0.00359 -0.00914 0.00006 -0.01084 0.00288 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 C 1S -0.08185 0.00000 0.11448 -0.12749 0.00000 32 2S 0.15975 -0.00001 -0.24188 0.27102 0.00000 33 2PX -0.08694 0.00000 -0.00375 0.08442 -0.00001 34 2PY 0.00001 -0.12533 0.00000 -0.00001 -0.22116 35 2PZ -0.00002 0.00000 0.00002 0.00003 -0.00001 36 3S 0.01960 0.00000 -0.16126 0.23848 0.00000 37 3PX 0.01336 0.00000 -0.00802 0.03051 0.00000 38 3PY 0.00000 -0.00399 0.00000 0.00000 -0.05314 39 3PZ 0.00001 0.00000 0.00000 0.00002 0.00000 40 4XX 0.00507 0.00000 0.01079 -0.00733 0.00000 41 4YY 0.00714 0.00000 -0.00394 -0.01295 0.00000 42 4ZZ -0.01474 0.00000 0.00848 -0.00139 0.00000 43 4XY 0.00000 0.02475 0.00000 0.00000 0.01981 44 4XZ 0.00001 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00001 0.00000 0.00000 0.00001 46 4 H 1S 0.01287 0.01465 0.07292 0.04734 -0.12912 47 2S -0.00349 -0.01297 0.01880 0.01414 -0.05838 48 3PX 0.00238 0.00354 0.00500 0.00090 -0.00804 49 3PY 0.00084 0.00081 0.00567 0.00488 -0.00511 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 5 H 1S 0.01287 -0.01464 0.07292 0.04734 0.12912 52 2S -0.00349 0.01297 0.01880 0.01413 0.05838 53 3PX 0.00238 -0.00354 0.00500 0.00090 0.00804 54 3PY -0.00084 0.00081 -0.00567 -0.00488 -0.00511 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 6 H 1S 0.02598 0.00000 -0.07490 0.11880 0.00000 57 2S 0.00350 0.00000 -0.02046 0.04150 0.00000 58 3PX -0.00398 0.00000 0.00402 -0.00396 0.00000 59 3PY 0.00000 -0.00135 0.00000 0.00000 -0.00273 60 3PZ 0.00364 0.00000 -0.00652 0.00803 0.00000 61 7 H 1S 0.02598 0.00000 -0.07488 0.11880 0.00000 62 2S 0.00349 0.00000 -0.02045 0.04148 0.00000 63 3PX -0.00398 0.00000 0.00401 -0.00395 0.00000 64 3PY 0.00000 -0.00135 0.00000 0.00000 -0.00273 65 3PZ -0.00364 0.00000 0.00652 -0.00803 0.00000 66 8 O 1S -0.13085 -0.15241 0.02024 0.06995 -0.02752 67 2S 0.28240 0.33421 -0.04833 -0.16663 0.06588 68 2PX -0.02429 -0.03381 -0.15728 0.11158 0.25617 69 2PY 0.08771 0.06277 -0.03158 0.08966 0.05705 70 2PZ 0.00003 0.00003 0.00000 0.00002 0.00000 71 3S 0.28945 0.36111 -0.05054 -0.20561 0.07953 72 3PX -0.00837 -0.02466 -0.07515 0.04299 0.12559 73 3PY 0.05489 0.03914 -0.01373 0.05342 0.02329 74 3PZ 0.00001 0.00002 0.00000 0.00001 0.00000 75 4XX 0.00285 0.00481 0.00600 -0.00075 -0.00871 76 4YY 0.00752 -0.00016 -0.00567 0.00994 0.00433 77 4ZZ -0.01029 -0.00947 -0.00124 -0.00197 0.00086 78 4XY 0.00060 -0.00170 -0.01584 0.00317 0.01104 79 4XZ 0.00000 0.00000 -0.00001 0.00000 0.00001 80 4YZ 0.00001 0.00000 0.00000 0.00000 0.00000 81 9 O 1S -0.13085 0.15241 0.02024 0.06996 0.02752 82 2S 0.28240 -0.33421 -0.04832 -0.16664 -0.06587 83 2PX -0.02429 0.03380 -0.15728 0.11157 -0.25617 84 2PY -0.08771 0.06277 0.03160 -0.08966 0.05707 85 2PZ 0.00002 -0.00003 0.00000 0.00003 -0.00001 86 3S 0.28945 -0.36111 -0.05052 -0.20562 -0.07951 87 3PX -0.00838 0.02466 -0.07516 0.04298 -0.12559 88 3PY -0.05489 0.03914 0.01373 -0.05342 0.02330 89 3PZ 0.00001 -0.00001 0.00000 0.00001 0.00000 90 4XX 0.00285 -0.00481 0.00601 -0.00075 0.00871 91 4YY 0.00752 0.00016 -0.00567 0.00994 -0.00433 92 4ZZ -0.01029 0.00947 -0.00124 -0.00197 -0.00086 93 4XY -0.00060 -0.00170 0.01584 -0.00317 0.01104 94 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 O O O O O Eigenvalues -- -0.53802 -0.50113 -0.45092 -0.44322 -0.38866 1 1 C 1S -0.01193 0.00001 0.04126 -0.00675 -0.01433 2 2S 0.02498 -0.00001 -0.08412 0.02040 0.03100 3 2PX -0.15890 0.00009 0.24448 0.22611 -0.00331 4 2PY -0.22222 -0.00009 0.07559 -0.03579 0.31558 5 2PZ 0.00002 0.10557 -0.00008 -0.00013 0.00001 6 3S 0.05007 0.00000 -0.12334 0.01780 0.05475 7 3PX -0.04261 0.00004 0.06559 0.07688 -0.01041 8 3PY -0.06328 -0.00002 0.00465 -0.01408 0.06822 9 3PZ 0.00000 0.04959 -0.00003 -0.00005 0.00001 10 4XX -0.00306 0.00001 0.00971 0.00459 -0.02017 11 4YY 0.00129 0.00000 -0.00239 -0.00207 0.00975 12 4ZZ 0.00002 0.00000 0.00068 -0.00300 0.00136 13 4XY -0.00744 0.00000 -0.02700 -0.00721 -0.00978 14 4XZ 0.00000 0.01030 -0.00001 -0.00001 0.00000 15 4YZ 0.00000 0.00236 0.00001 0.00000 0.00000 16 2 C 1S -0.01193 0.00001 -0.04126 -0.00674 -0.01433 17 2S 0.02499 -0.00001 0.08413 0.02040 0.03100 18 2PX -0.15888 0.00010 -0.24447 0.22610 -0.00335 19 2PY 0.22224 0.00009 0.07563 0.03577 -0.31557 20 2PZ 0.00000 0.10557 0.00004 -0.00012 0.00005 21 3S 0.05008 -0.00002 0.12334 0.01779 0.05475 22 3PX -0.04260 0.00003 -0.06559 0.07688 -0.01042 23 3PY 0.06328 0.00003 0.00466 0.01408 -0.06821 24 3PZ 0.00000 0.04959 0.00002 -0.00005 0.00003 25 4XX -0.00306 0.00001 -0.00972 0.00459 -0.02017 26 4YY 0.00129 0.00000 0.00239 -0.00207 0.00975 27 4ZZ 0.00002 0.00000 -0.00068 -0.00300 0.00136 28 4XY 0.00744 0.00000 -0.02700 0.00721 0.00978 29 4XZ 0.00000 0.01030 0.00001 -0.00001 0.00001 30 4YZ 0.00000 -0.00237 0.00001 0.00000 0.00000 31 3 C 1S -0.01434 -0.00002 0.00000 -0.02940 0.04128 32 2S 0.03186 0.00004 0.00000 0.06011 -0.10353 33 2PX 0.21631 -0.00002 0.00000 0.30816 0.18042 34 2PY -0.00001 -0.00002 0.20977 -0.00002 0.00000 35 2PZ 0.00000 0.37960 0.00003 -0.00003 0.00009 36 3S 0.04687 0.00006 0.00000 0.07959 -0.11228 37 3PX 0.06958 -0.00002 0.00000 0.10859 0.07442 38 3PY 0.00000 -0.00001 0.09255 0.00000 0.00000 39 3PZ -0.00001 0.15677 0.00001 -0.00002 0.00004 40 4XX -0.01664 0.00000 0.00000 0.01014 -0.01279 41 4YY -0.00180 -0.00001 0.00000 -0.03534 0.01034 42 4ZZ 0.01058 0.00001 0.00000 0.02003 0.00545 43 4XY 0.00000 0.00000 -0.00981 0.00000 0.00000 44 4XZ -0.00001 0.00289 0.00000 -0.00001 -0.00001 45 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 46 4 H 1S 0.14463 0.00000 -0.19866 -0.07946 -0.13356 47 2S 0.09430 0.00000 -0.16272 -0.06749 -0.14326 48 3PX 0.00633 0.00000 -0.00405 0.00008 -0.00476 49 3PY 0.00441 0.00000 -0.00562 -0.00416 0.00120 50 3PZ 0.00000 0.00196 0.00000 0.00000 0.00000 51 5 H 1S 0.14463 -0.00001 0.19866 -0.07945 -0.13355 52 2S 0.09430 -0.00001 0.16273 -0.06749 -0.14325 53 3PX 0.00633 0.00000 0.00405 0.00008 -0.00476 54 3PY -0.00441 0.00000 -0.00562 0.00416 -0.00119 55 3PZ 0.00000 0.00196 0.00000 0.00000 0.00000 56 6 H 1S 0.07308 -0.15992 -0.00001 0.14283 0.01297 57 2S 0.04943 -0.10260 -0.00001 0.10520 0.03202 58 3PX -0.00003 0.00598 0.00000 0.00121 0.00175 59 3PY 0.00000 0.00000 0.00292 0.00000 0.00000 60 3PZ 0.00406 -0.00250 0.00000 0.00619 0.00095 61 7 H 1S 0.07303 0.16002 0.00001 0.14269 0.01300 62 2S 0.04941 0.10266 0.00001 0.10509 0.03204 63 3PX -0.00003 -0.00598 0.00000 0.00122 0.00175 64 3PY 0.00000 0.00000 0.00292 0.00000 0.00000 65 3PZ -0.00406 -0.00251 0.00000 -0.00619 -0.00095 66 8 O 1S -0.03076 0.00002 -0.01629 0.02853 -0.04675 67 2S 0.07021 -0.00003 0.03726 -0.06210 0.09335 68 2PX 0.00512 -0.00010 -0.25590 -0.28543 0.10880 69 2PY -0.20623 -0.00004 -0.02727 -0.02725 -0.26673 70 2PZ -0.00002 0.23688 -0.00004 -0.00009 -0.00004 71 3S 0.10109 -0.00008 0.07830 -0.12874 0.21539 72 3PX 0.00986 -0.00005 -0.13213 -0.15549 0.07601 73 3PY -0.12196 -0.00003 -0.00760 -0.01227 -0.16398 74 3PZ -0.00001 0.13983 -0.00002 -0.00006 -0.00002 75 4XX 0.01177 0.00000 -0.00312 0.01039 -0.00045 76 4YY -0.01851 0.00000 -0.00160 -0.00258 -0.01928 77 4ZZ 0.00393 0.00001 -0.00110 0.00148 -0.00078 78 4XY 0.01096 0.00000 -0.01115 -0.01135 -0.00024 79 4XZ 0.00000 -0.00068 0.00000 0.00000 0.00000 80 4YZ -0.00001 0.01739 0.00000 -0.00001 0.00000 81 9 O 1S -0.03076 0.00001 0.01630 0.02853 -0.04675 82 2S 0.07021 -0.00002 -0.03727 -0.06209 0.09335 83 2PX 0.00514 -0.00013 0.25590 -0.28542 0.10883 84 2PY 0.20623 0.00005 -0.02731 0.02730 0.26674 85 2PZ -0.00002 0.23688 0.00006 -0.00010 0.00004 86 3S 0.10109 -0.00006 -0.07832 -0.12871 0.21539 87 3PX 0.00987 -0.00006 0.13213 -0.15548 0.07603 88 3PY 0.12196 0.00003 -0.00762 0.01229 0.16399 89 3PZ -0.00001 0.13983 0.00003 -0.00006 0.00003 90 4XX 0.01177 0.00000 0.00312 0.01039 -0.00045 91 4YY -0.01851 0.00000 0.00161 -0.00258 -0.01928 92 4ZZ 0.00393 0.00001 0.00110 0.00148 -0.00078 93 4XY -0.01097 0.00000 -0.01115 0.01135 0.00024 94 4XZ 0.00000 -0.00068 0.00000 0.00000 0.00000 95 4YZ 0.00000 -0.01739 0.00000 0.00001 0.00000 16 17 18 19 20 O O O O V Eigenvalues -- -0.35748 -0.35354 -0.34757 -0.19221 0.04110 1 1 C 1S -0.03267 0.00000 -0.00007 0.00000 0.00000 2 2S 0.07530 -0.00001 0.00017 0.00002 0.00000 3 2PX 0.09194 -0.00011 0.00013 -0.00004 0.00008 4 2PY -0.00268 0.00001 -0.00003 0.00001 0.00003 5 2PZ 0.00030 -0.27471 -0.12431 -0.30936 0.44445 6 3S 0.11732 -0.00001 0.00027 0.00000 0.00007 7 3PX -0.02680 -0.00006 -0.00011 -0.00005 0.00012 8 3PY 0.05817 0.00002 0.00013 -0.00002 0.00006 9 3PZ 0.00023 -0.16119 -0.09221 -0.22750 0.61843 10 4XX 0.01321 0.00000 0.00003 0.00001 0.00000 11 4YY -0.01300 0.00000 -0.00003 0.00000 0.00000 12 4ZZ -0.00310 0.00000 0.00000 -0.00001 0.00000 13 4XY 0.00450 0.00000 0.00002 0.00000 0.00000 14 4XZ 0.00003 -0.00946 -0.01489 0.01456 -0.00637 15 4YZ -0.00002 -0.00876 0.00999 -0.02089 -0.02233 16 2 C 1S 0.03267 0.00001 0.00008 0.00000 0.00000 17 2S -0.07530 -0.00003 -0.00018 0.00002 0.00000 18 2PX -0.09196 -0.00009 -0.00014 -0.00003 -0.00001 19 2PY -0.00266 -0.00003 0.00003 -0.00003 0.00001 20 2PZ -0.00024 -0.27460 0.12454 -0.30937 -0.44445 21 3S -0.11732 -0.00004 -0.00028 0.00000 -0.00006 22 3PX 0.02680 -0.00003 0.00011 -0.00005 0.00001 23 3PY 0.05817 -0.00001 0.00014 -0.00001 0.00003 24 3PZ -0.00019 -0.16111 0.09235 -0.22750 -0.61843 25 4XX -0.01320 0.00000 -0.00003 0.00000 0.00000 26 4YY 0.01300 0.00000 0.00003 0.00000 0.00000 27 4ZZ 0.00310 0.00000 0.00000 -0.00001 0.00000 28 4XY 0.00450 0.00000 0.00002 0.00001 0.00000 29 4XZ -0.00003 -0.00944 0.01489 0.01456 0.00637 30 4YZ -0.00002 0.00877 0.00998 0.02089 -0.02234 31 3 C 1S 0.00000 -0.00001 0.00000 0.00000 0.00001 32 2S 0.00000 0.00002 0.00001 0.00002 -0.00002 33 2PX -0.00002 -0.00009 -0.00001 0.00001 0.00001 34 2PY -0.19237 -0.00004 -0.00042 -0.00001 0.00018 35 2PZ -0.00004 0.28189 -0.00012 -0.08920 0.00000 36 3S 0.00000 0.00003 0.00001 0.00000 -0.00005 37 3PX -0.00001 -0.00001 -0.00001 0.00005 0.00000 38 3PY -0.00596 -0.00001 0.00002 -0.00001 0.00031 39 3PZ -0.00001 0.06181 -0.00003 0.03783 0.00000 40 4XX 0.00000 -0.00002 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 42 4ZZ 0.00000 0.00001 0.00000 -0.00002 0.00000 43 4XY 0.02646 0.00000 0.00006 0.00000 0.00001 44 4XZ 0.00000 0.02796 -0.00001 -0.02453 0.00000 45 4YZ -0.00006 0.00001 0.02666 0.00000 0.01764 46 4 H 1S -0.00097 0.00002 0.00005 -0.00001 0.00002 47 2S -0.02102 0.00003 0.00000 -0.00002 0.00007 48 3PX 0.00063 0.00000 0.00000 0.00000 0.00000 49 3PY -0.00133 0.00000 0.00000 0.00000 0.00000 50 3PZ 0.00001 -0.00618 -0.00279 -0.00910 0.02059 51 5 H 1S 0.00098 0.00001 -0.00002 -0.00001 0.00001 52 2S 0.02103 0.00001 0.00004 -0.00003 0.00004 53 3PX -0.00063 0.00000 0.00000 0.00000 0.00000 54 3PY -0.00133 0.00000 0.00000 0.00000 0.00000 55 3PZ -0.00001 -0.00618 0.00279 -0.00910 -0.02059 56 6 H 1S 0.00002 -0.17399 0.00008 0.10821 0.00000 57 2S 0.00002 -0.18911 0.00008 0.18249 0.00003 58 3PX 0.00000 0.00460 0.00000 -0.00097 0.00000 59 3PY -0.00248 0.00000 -0.00269 0.00000 -0.00386 60 3PZ 0.00000 -0.00210 0.00000 0.00139 0.00000 61 7 H 1S -0.00003 0.17400 -0.00007 -0.10826 0.00000 62 2S -0.00003 0.18911 -0.00009 -0.18265 0.00002 63 3PX 0.00000 -0.00460 0.00000 0.00097 0.00000 64 3PY -0.00249 0.00000 0.00268 0.00000 0.00387 65 3PZ 0.00000 -0.00210 0.00000 0.00139 0.00000 66 8 O 1S 0.04057 0.00000 0.00008 0.00000 -0.00002 67 2S -0.08451 0.00000 -0.00017 -0.00001 0.00003 68 2PX -0.07166 0.00002 -0.00016 0.00005 0.00006 69 2PY 0.43686 0.00007 0.00112 -0.00003 0.00006 70 2PZ 0.00110 -0.20781 -0.44175 0.34804 -0.18724 71 3S -0.14040 0.00003 -0.00027 0.00000 0.00023 72 3PX -0.05424 0.00001 -0.00012 0.00005 0.00009 73 3PY 0.29148 0.00005 0.00076 -0.00001 0.00009 74 3PZ 0.00077 -0.13684 -0.31047 0.28592 -0.21517 75 4XX -0.00013 0.00000 0.00000 0.00000 -0.00002 76 4YY 0.02131 0.00000 0.00006 0.00000 0.00000 77 4ZZ -0.00344 -0.00001 -0.00002 0.00000 0.00000 78 4XY -0.00875 0.00000 -0.00002 0.00000 0.00000 79 4XZ -0.00002 0.01514 0.00763 0.00092 -0.01700 80 4YZ 0.00005 -0.00728 -0.01808 0.00823 -0.00546 81 9 O 1S -0.04057 -0.00001 -0.00008 0.00000 0.00003 82 2S 0.08451 0.00002 0.00016 0.00000 -0.00004 83 2PX 0.07171 0.00003 0.00012 0.00003 -0.00002 84 2PY 0.43684 0.00004 0.00107 0.00002 0.00008 85 2PZ -0.00104 -0.20744 0.44192 0.34804 0.18723 86 3S 0.14040 0.00007 0.00024 0.00004 -0.00030 87 3PX 0.05428 0.00001 0.00009 0.00003 -0.00003 88 3PY 0.29146 0.00002 0.00072 0.00000 0.00012 89 3PZ -0.00073 -0.13658 0.31058 0.28592 0.21516 90 4XX 0.00012 0.00000 0.00000 0.00000 0.00002 91 4YY -0.02131 0.00000 -0.00005 0.00000 0.00000 92 4ZZ 0.00344 0.00000 0.00002 0.00000 0.00001 93 4XY -0.00875 0.00000 -0.00002 0.00000 0.00000 94 4XZ 0.00002 0.01514 -0.00765 0.00092 0.01700 95 4YZ 0.00005 0.00726 -0.01808 -0.00823 -0.00546 21 22 23 24 25 V V V V V Eigenvalues -- 0.11124 0.11861 0.12967 0.14288 0.16607 1 1 C 1S 0.06045 -0.02074 0.00277 -0.06826 0.07954 2 2S -0.13943 0.07152 0.01753 0.08778 -0.15577 3 2PX -0.07355 -0.08169 0.29784 0.06204 0.19109 4 2PY 0.12598 -0.06590 0.08883 -0.16380 0.03624 5 2PZ -0.00010 0.00008 -0.00007 -0.00005 0.00002 6 3S -0.32887 0.27220 -0.34273 1.19767 -0.96533 7 3PX 0.17197 -0.26513 0.64382 0.24112 0.98665 8 3PY 0.53373 -0.13036 0.16656 -0.60834 0.29054 9 3PZ -0.00020 0.00012 -0.00018 -0.00010 -0.00002 10 4XX 0.01813 -0.00262 -0.01090 -0.02226 0.01049 11 4YY 0.00114 0.00125 0.01368 0.00748 0.02004 12 4ZZ -0.00424 -0.00016 0.00495 0.01033 -0.00256 13 4XY 0.00606 -0.01112 0.03543 0.01126 -0.01350 14 4XZ 0.00000 -0.00001 0.00000 0.00001 -0.00001 15 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 16 2 C 1S -0.06045 -0.02074 0.00280 -0.06827 -0.07953 17 2S 0.13945 0.07152 0.01747 0.08779 0.15575 18 2PX 0.07367 -0.08168 0.29784 0.06207 -0.19107 19 2PY 0.12597 0.06590 -0.08889 0.16380 0.03622 20 2PZ 0.00008 0.00003 0.00001 -0.00003 -0.00006 21 3S 0.32880 0.27222 -0.34290 1.19767 0.96520 22 3PX -0.17173 -0.26511 0.64395 0.24120 -0.98657 23 3PY 0.53371 0.13039 -0.16684 0.60835 0.29056 24 3PZ 0.00015 0.00001 0.00000 -0.00007 0.00000 25 4XX -0.01813 -0.00262 -0.01090 -0.02227 -0.01049 26 4YY -0.00114 0.00125 0.01369 0.00748 -0.02003 27 4ZZ 0.00425 -0.00016 0.00495 0.01033 0.00256 28 4XY 0.00605 0.01112 -0.03543 -0.01126 -0.01350 29 4XZ 0.00000 -0.00001 0.00000 0.00001 0.00000 30 4YZ 0.00000 -0.00001 0.00001 0.00000 0.00001 31 3 C 1S 0.00001 -0.11081 -0.02527 -0.04169 -0.00002 32 2S -0.00001 0.18763 0.02329 0.06098 0.00003 33 2PX 0.00007 0.25655 0.17400 -0.18105 -0.00004 34 2PY 0.38774 -0.00002 -0.00006 0.00000 -0.25447 35 2PZ 0.00002 0.00006 0.00007 -0.00022 -0.00075 36 3S 0.00001 1.66954 0.56068 0.36073 0.00019 37 3PX 0.00018 0.73356 0.51569 -0.56742 -0.00010 38 3PY 0.94965 -0.00005 -0.00017 0.00003 -0.62640 39 3PZ 0.00003 0.00018 0.00012 -0.00052 -0.00194 40 4XX 0.00000 -0.01088 -0.00210 -0.01914 0.00000 41 4YY 0.00000 -0.00467 0.01057 0.00342 0.00000 42 4ZZ 0.00000 -0.02048 -0.01286 0.00713 0.00000 43 4XY 0.03246 0.00000 0.00000 0.00000 -0.01181 44 4XZ 0.00000 0.00001 0.00000 0.00000 0.00002 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S 0.08393 -0.03631 0.07062 -0.01964 0.01667 47 2S 0.83555 -0.56974 1.01634 -0.84800 1.47587 48 3PX -0.00803 0.00232 0.00129 0.00952 -0.00050 49 3PY 0.00256 0.00315 -0.01341 -0.00938 -0.00729 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 51 5 H 1S -0.08390 -0.03631 0.07065 -0.01964 -0.01667 52 2S -0.83526 -0.56974 1.01676 -0.84802 -1.47569 53 3PX 0.00804 0.00232 0.00129 0.00952 0.00050 54 3PY 0.00256 -0.00315 0.01341 0.00938 -0.00729 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 6 H 1S -0.00001 -0.05087 -0.04871 -0.02059 -0.00009 57 2S -0.00007 -1.26317 -0.60293 0.10281 -0.00231 58 3PX 0.00000 0.00189 0.00161 -0.00790 -0.00001 59 3PY 0.01485 0.00000 0.00000 0.00000 -0.01035 60 3PZ 0.00000 0.00804 0.00342 -0.00345 0.00000 61 7 H 1S -0.00001 -0.05085 -0.04870 -0.02054 0.00009 62 2S -0.00010 -1.26293 -0.60285 0.10369 0.00220 63 3PX 0.00000 0.00190 0.00161 -0.00790 0.00001 64 3PY 0.01484 0.00000 0.00000 0.00000 -0.01035 65 3PZ 0.00000 -0.00804 -0.00342 0.00344 0.00000 66 8 O 1S -0.07330 -0.00777 0.02765 0.07533 0.03674 67 2S 0.12686 0.02889 -0.05466 -0.09664 -0.01157 68 2PX 0.06041 -0.05021 0.17162 0.16006 -0.15501 69 2PY 0.12659 0.02088 -0.05130 -0.13343 -0.02256 70 2PZ 0.00014 -0.00004 -0.00003 -0.00001 0.00008 71 3S 0.76801 0.09510 -0.29874 -1.00679 -0.67914 72 3PX 0.13655 -0.13804 0.23453 0.34793 -0.14547 73 3PY 0.20973 0.08907 -0.09451 -0.29142 -0.19557 74 3PZ 0.00021 -0.00004 -0.00004 -0.00005 0.00017 75 4XX -0.04033 0.01854 0.01025 0.02467 0.02165 76 4YY -0.00418 0.00506 0.00548 0.01837 0.02001 77 4ZZ -0.01777 -0.00633 0.00081 0.03998 0.02190 78 4XY 0.00261 0.00421 -0.00444 0.01275 0.00671 79 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00001 80 4YZ 0.00001 0.00000 0.00000 -0.00001 -0.00002 81 9 O 1S 0.07331 -0.00777 0.02763 0.07534 -0.03673 82 2S -0.12687 0.02890 -0.05462 -0.09665 0.01155 83 2PX -0.06031 -0.05021 0.17164 0.16008 0.15497 84 2PY 0.12656 -0.02088 0.05125 0.13342 -0.02250 85 2PZ -0.00013 -0.00002 -0.00005 -0.00001 0.00021 86 3S -0.76804 0.09511 -0.29852 -1.00683 0.67899 87 3PX -0.13643 -0.13804 0.23458 0.34797 0.14539 88 3PY 0.20970 -0.08906 0.09443 0.29141 -0.19546 89 3PZ -0.00019 -0.00002 -0.00007 -0.00003 0.00043 90 4XX 0.04034 0.01854 0.01024 0.02467 -0.02165 91 4YY 0.00417 0.00506 0.00548 0.01837 -0.02001 92 4ZZ 0.01777 -0.00633 0.00080 0.03998 -0.02189 93 4XY 0.00261 -0.00421 0.00444 -0.01275 0.00671 94 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00001 95 4YZ 0.00001 0.00000 0.00000 0.00001 0.00001 26 27 28 29 30 V V V V V Eigenvalues -- 0.16690 0.18939 0.32613 0.39110 0.48243 1 1 C 1S -0.00012 0.04087 -0.00609 -0.11487 0.01442 2 2S 0.00025 -0.09661 -0.00902 0.08983 0.27329 3 2PX -0.00026 -0.04716 -0.18455 0.26098 -0.28756 4 2PY -0.00006 0.14477 0.16720 0.14673 0.33760 5 2PZ -0.00708 0.00000 0.00005 -0.00010 0.00002 6 3S 0.00130 -0.48985 1.29911 3.31885 -0.13194 7 3PX -0.00141 -0.08361 -1.00069 1.47308 0.40154 8 3PY -0.00028 0.16767 1.86062 2.34552 -0.45845 9 3PZ 0.00719 0.00000 0.00023 -0.00034 0.00002 10 4XX -0.00001 -0.00026 0.01625 -0.00038 0.03266 11 4YY -0.00003 0.00358 -0.00988 -0.03379 0.08329 12 4ZZ 0.00000 -0.00047 -0.01101 0.01577 -0.03097 13 4XY 0.00002 -0.01585 0.00607 -0.00423 -0.00308 14 4XZ -0.00183 0.00000 -0.00001 0.00001 -0.00003 15 4YZ -0.00786 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00011 0.04087 0.00609 0.11487 0.01442 17 2S -0.00021 -0.09662 0.00903 -0.08984 0.27329 18 2PX 0.00031 -0.04712 0.18457 -0.26098 -0.28761 19 2PY -0.00005 -0.14476 0.16718 0.14674 -0.33757 20 2PZ -0.00708 -0.00001 -0.00006 0.00005 0.00003 21 3S -0.00156 -0.48999 -1.29919 -3.31874 -0.13194 22 3PX 0.00150 -0.08340 1.00076 -1.47288 0.40159 23 3PY -0.00058 -0.16767 1.86051 2.34569 0.45842 24 3PZ 0.00718 -0.00001 -0.00029 0.00018 0.00000 25 4XX 0.00002 -0.00025 -0.01625 0.00038 0.03267 26 4YY 0.00003 0.00358 0.00988 0.03379 0.08330 27 4ZZ -0.00001 -0.00047 0.01101 -0.01577 -0.03097 28 4XY 0.00002 0.01586 0.00607 -0.00423 0.00308 29 4XZ -0.00183 0.00000 0.00001 -0.00001 -0.00002 30 4YZ 0.00786 0.00000 0.00000 0.00000 -0.00001 31 3 C 1S 0.00009 -0.13611 0.00000 0.00000 -0.00207 32 2S -0.00014 0.23000 0.00001 0.00000 0.32749 33 2PX 0.00035 -0.27569 -0.00001 0.00003 -0.50222 34 2PY 0.00039 0.00005 -0.05931 0.43698 0.00000 35 2PZ -0.50506 -0.00038 0.00000 0.00000 -0.00016 36 3S -0.00113 1.72021 -0.00004 0.00004 -0.89451 37 3PX 0.00111 -0.95890 -0.00003 -0.00005 1.28688 38 3PY 0.00098 0.00022 -0.94742 -0.44580 0.00000 39 3PZ -1.29351 -0.00099 -0.00003 -0.00001 0.00036 40 4XX 0.00000 -0.00602 0.00000 0.00000 0.03913 41 4YY 0.00002 -0.03534 0.00000 0.00000 -0.04229 42 4ZZ -0.00001 0.03233 0.00000 0.00000 0.00390 43 4XY 0.00002 0.00000 -0.01235 0.02677 0.00000 44 4XZ 0.01586 -0.00001 0.00000 0.00000 0.00001 45 4YZ 0.00000 0.00000 -0.00002 0.00001 0.00000 46 4 H 1S -0.00001 -0.04547 0.06462 -0.12515 0.17067 47 2S -0.00202 0.37828 0.15386 1.25444 -0.01584 48 3PX 0.00000 -0.00406 -0.01705 0.00003 0.00413 49 3PY 0.00001 0.00072 0.01532 0.00704 -0.02090 50 3PZ 0.00091 0.00000 0.00001 0.00000 0.00000 51 5 H 1S 0.00004 -0.04548 -0.06461 0.12515 0.17069 52 2S 0.00235 0.37852 -0.15387 -1.25449 -0.01588 53 3PX 0.00000 -0.00406 0.01706 -0.00003 0.00413 54 3PY 0.00001 -0.00072 0.01532 0.00704 0.02089 55 3PZ 0.00091 0.00000 -0.00001 0.00001 0.00000 56 6 H 1S -0.05966 0.04742 0.00000 0.00001 -0.06014 57 2S -1.51477 -0.26139 0.00000 -0.00003 -0.11306 58 3PX -0.00814 -0.01281 0.00000 0.00000 0.01454 59 3PY 0.00002 0.00000 -0.00721 0.00943 0.00000 60 3PZ 0.00162 -0.00646 0.00000 0.00000 -0.00480 61 7 H 1S 0.05963 0.04744 0.00000 -0.00001 -0.06015 62 2S 1.51510 -0.25983 0.00002 0.00000 -0.11300 63 3PX 0.00816 -0.01280 0.00000 0.00000 0.01454 64 3PY 0.00002 0.00000 -0.00722 0.00944 0.00000 65 3PZ 0.00162 0.00646 0.00000 0.00000 0.00481 66 8 O 1S -0.00010 0.03972 -0.02715 0.04030 -0.01666 67 2S 0.00007 -0.04691 0.05533 -0.02074 -0.01752 68 2PX 0.00029 -0.22528 -0.27138 0.21472 -0.11471 69 2PY 0.00020 -0.24970 -0.07878 0.00404 -0.04898 70 2PZ 0.09932 0.00005 0.00000 0.00000 -0.00005 71 3S 0.00161 -0.59094 0.37999 -1.00844 0.45000 72 3PX 0.00030 -0.40035 -0.70086 0.36054 0.04651 73 3PY 0.00063 -0.50433 -0.17094 -0.37004 0.35767 74 3PZ 0.20588 0.00008 0.00003 -0.00011 0.00002 75 4XX -0.00004 0.00060 0.00478 0.01064 -0.04801 76 4YY -0.00004 0.01618 -0.01504 -0.00319 0.05958 77 4ZZ -0.00006 0.02539 -0.00370 0.03860 -0.05151 78 4XY -0.00001 0.00972 -0.02450 -0.04254 0.04250 79 4XZ -0.00506 -0.00001 0.00000 -0.00001 0.00002 80 4YZ -0.01244 -0.00001 0.00000 -0.00001 0.00001 81 9 O 1S 0.00002 0.03974 0.02714 -0.04029 -0.01666 82 2S 0.00003 -0.04693 -0.05533 0.02074 -0.01752 83 2PX -0.00017 -0.22530 0.27136 -0.21473 -0.11471 84 2PY -0.00013 0.24974 -0.07879 0.00406 0.04898 85 2PZ 0.09933 0.00006 0.00002 -0.00002 -0.00004 86 3S -0.00044 -0.59130 -0.37985 1.00831 0.44997 87 3PX -0.00015 -0.40037 0.70082 -0.36055 0.04647 88 3PY -0.00004 0.50446 -0.17101 -0.36996 -0.35766 89 3PZ 0.20589 0.00008 0.00001 0.00009 0.00002 90 4XX 0.00003 0.00061 -0.00479 -0.01064 -0.04802 91 4YY 0.00002 0.01619 0.01504 0.00320 0.05958 92 4ZZ 0.00001 0.02540 0.00369 -0.03859 -0.05150 93 4XY 0.00000 -0.00971 -0.02450 -0.04254 -0.04249 94 4XZ -0.00506 -0.00001 0.00000 0.00001 0.00001 95 4YZ 0.01244 0.00001 0.00000 -0.00001 -0.00001 31 32 33 34 35 V V V V V Eigenvalues -- 0.51763 0.52525 0.54587 0.58282 0.60356 1 1 C 1S -0.00006 -0.03827 -0.06446 -0.02144 -0.04140 2 2S -0.00012 0.00562 0.12013 -0.64023 -0.26937 3 2PX 0.00029 0.27499 0.14456 -0.22564 -0.50867 4 2PY -0.00041 -0.28107 0.10746 0.05820 0.47919 5 2PZ -0.64649 0.00096 0.00022 0.00024 0.00014 6 3S -0.00008 -0.25612 1.52009 1.09465 1.27459 7 3PX -0.00015 -0.20048 0.39172 0.57561 1.39733 8 3PY 0.00087 0.58661 1.16487 -0.17845 -0.08391 9 3PZ 0.60357 -0.00086 -0.00043 -0.00029 -0.00035 10 4XX -0.00010 -0.05592 -0.02877 -0.05561 0.04282 11 4YY -0.00004 -0.01417 -0.01967 -0.07981 -0.11331 12 4ZZ 0.00003 0.01389 0.02582 0.01095 0.01498 13 4XY 0.00002 0.02172 -0.02649 -0.11569 -0.02203 14 4XZ -0.01324 0.00003 0.00001 0.00002 -0.00001 15 4YZ -0.03406 0.00006 0.00001 0.00004 0.00002 16 2 C 1S -0.00005 -0.03825 0.06446 -0.02145 0.04140 17 2S -0.00012 0.00561 -0.12015 -0.64027 0.26926 18 2PX 0.00032 0.27500 -0.14459 -0.22571 0.50866 19 2PY 0.00039 0.28107 0.10745 -0.05825 0.47913 20 2PZ -0.64648 0.00092 -0.00010 0.00024 -0.00007 21 3S -0.00025 -0.25659 -1.52002 1.09479 -1.27441 22 3PX -0.00024 -0.20076 -0.39160 0.57584 -1.39727 23 3PY -0.00074 -0.58630 1.16495 0.17847 -0.08377 24 3PZ 0.60355 -0.00082 0.00022 -0.00029 0.00022 25 4XX -0.00009 -0.05592 0.02878 -0.05559 -0.04282 26 4YY -0.00004 -0.01416 0.01967 -0.07985 0.11330 27 4ZZ 0.00002 0.01389 -0.02582 0.01095 -0.01498 28 4XY -0.00002 -0.02172 -0.02650 0.11569 -0.02200 29 4XZ -0.01323 0.00003 0.00000 0.00001 0.00001 30 4YZ 0.03406 -0.00005 0.00000 -0.00004 -0.00001 31 3 C 1S -0.00004 -0.02915 0.00001 0.00885 0.00000 32 2S 0.00055 0.32694 -0.00006 0.00194 0.00000 33 2PX -0.00090 -0.68857 0.00004 -0.13069 0.00000 34 2PY -0.00009 -0.00003 -0.85009 0.00001 -0.09539 35 2PZ -0.25734 0.00009 0.00000 -0.00019 -0.00006 36 3S -0.00096 -0.55423 0.00008 -0.02297 -0.00001 37 3PX 0.00202 1.44296 -0.00007 0.80577 0.00005 38 3PY 0.00014 0.00007 1.49462 -0.00005 0.18918 39 3PZ 0.65502 -0.00043 -0.00003 0.00069 0.00015 40 4XX 0.00003 0.00853 0.00000 0.04404 0.00001 41 4YY -0.00005 -0.04079 0.00001 0.01899 0.00000 42 4ZZ -0.00002 -0.00526 0.00000 -0.04881 0.00000 43 4XY -0.00001 0.00000 -0.07838 0.00000 0.02828 44 4XZ -0.04368 0.00007 0.00000 -0.00001 -0.00001 45 4YZ 0.00000 0.00000 -0.00002 0.00000 -0.00003 46 4 H 1S -0.00025 -0.13651 -0.15507 -0.41000 -0.22536 47 2S 0.00038 0.26484 0.60937 0.30741 0.36363 48 3PX 0.00001 0.00553 -0.00257 0.02423 -0.00407 49 3PY 0.00002 0.01381 0.01495 0.01400 0.03385 50 3PZ -0.00277 0.00001 0.00000 -0.00001 0.00000 51 5 H 1S -0.00023 -0.13648 0.15511 -0.41004 0.22531 52 2S 0.00034 0.26467 -0.60942 0.30745 -0.36361 53 3PX 0.00001 0.00553 0.00257 0.02423 0.00407 54 3PY -0.00002 -0.01381 0.01495 -0.01400 0.03385 55 3PZ -0.00277 0.00000 0.00000 -0.00001 0.00000 56 6 H 1S 0.17595 -0.13982 -0.00001 -0.18980 0.00002 57 2S 0.14411 -0.18658 0.00000 -0.17671 0.00003 58 3PX 0.00322 0.01303 0.00000 0.02141 0.00000 59 3PY 0.00000 0.00000 -0.00955 0.00000 -0.00464 60 3PZ 0.01338 -0.00627 0.00000 0.01545 0.00000 61 7 H 1S -0.17642 -0.13928 0.00002 -0.19019 -0.00005 62 2S -0.14473 -0.18618 0.00003 -0.17677 -0.00005 63 3PX -0.00321 0.01304 0.00000 0.02140 0.00000 64 3PY 0.00000 0.00000 -0.00955 0.00000 -0.00466 65 3PZ 0.01340 0.00625 0.00000 -0.01541 0.00000 66 8 O 1S 0.00001 0.00551 0.01094 0.01248 0.00711 67 2S -0.00035 -0.26024 -0.11838 -0.02378 -0.01408 68 2PX 0.00007 0.04681 0.02560 -0.08521 -0.15541 69 2PY -0.00038 -0.26559 -0.27914 0.22033 0.13178 70 2PZ -0.12529 0.00009 -0.00003 -0.00002 0.00000 71 3S 0.00149 0.99775 0.44024 -0.35126 -0.68130 72 3PX -0.00007 -0.09774 0.31416 0.24943 0.30934 73 3PY 0.00043 0.26636 0.02221 -0.12995 -0.15096 74 3PZ -0.16051 0.00027 0.00010 -0.00010 -0.00006 75 4XX 0.00001 -0.00971 0.03291 -0.05271 -0.11251 76 4YY 0.00000 -0.00498 -0.00499 -0.00806 0.01336 77 4ZZ -0.00018 -0.12224 -0.04879 0.03147 0.03846 78 4XY 0.00002 0.00930 0.06324 0.04648 0.04317 79 4XZ 0.02206 -0.00004 0.00001 0.00003 0.00004 80 4YZ -0.00620 0.00003 0.00004 0.00000 0.00000 81 9 O 1S 0.00001 0.00551 -0.01095 0.01248 -0.00711 82 2S -0.00034 -0.26023 0.11842 -0.02379 0.01409 83 2PX 0.00008 0.04682 -0.02562 -0.08524 0.15539 84 2PY 0.00033 0.26555 -0.27919 -0.22035 0.13173 85 2PZ -0.12529 0.00010 0.00004 -0.00003 -0.00003 86 3S 0.00140 0.99778 -0.44043 -0.35135 0.68122 87 3PX -0.00011 -0.09787 -0.31413 0.24950 -0.30933 88 3PY -0.00041 -0.26637 0.02228 0.12995 -0.15092 89 3PZ -0.16052 0.00025 -0.00007 -0.00009 0.00003 90 4XX 0.00000 -0.00972 -0.03291 -0.05273 0.11250 91 4YY 0.00000 -0.00498 0.00498 -0.00805 -0.01337 92 4ZZ -0.00017 -0.12224 0.04881 0.03148 -0.03845 93 4XY -0.00001 -0.00929 0.06326 -0.04648 0.04316 94 4XZ 0.02206 -0.00004 -0.00001 0.00003 -0.00003 95 4YZ 0.00620 -0.00003 0.00003 0.00000 0.00000 36 37 38 39 40 V V V V V Eigenvalues -- 0.62242 0.66472 0.72520 0.79719 0.80202 1 1 C 1S 0.00002 0.00003 -0.00216 0.00009 0.02198 2 2S -0.00003 -0.00009 0.30157 0.00064 0.27372 3 2PX 0.00010 0.00001 0.34542 0.00055 0.17970 4 2PY -0.00004 -0.00014 0.25611 0.00023 0.05636 5 2PZ 0.75416 0.30896 0.00007 -0.02493 0.00015 6 3S -0.00007 -0.00029 0.21556 -0.00101 -0.24798 7 3PX -0.00013 -0.00015 -0.88445 -0.00135 -0.36547 8 3PY -0.00010 0.00027 -0.92227 -0.00077 -0.14700 9 3PZ -1.25653 -0.40168 -0.00003 0.00228 -0.00013 10 4XX 0.00003 0.00005 -0.06090 0.00036 0.07869 11 4YY 0.00002 -0.00001 0.06702 0.00006 0.03636 12 4ZZ -0.00002 -0.00002 0.00279 -0.00014 -0.03870 13 4XY 0.00001 0.00011 -0.04856 -0.00004 -0.02101 14 4XZ 0.02258 0.04370 0.00006 0.03138 -0.00011 15 4YZ -0.01648 0.06045 0.00004 0.00369 0.00002 16 2 C 1S -0.00001 0.00001 -0.00216 0.00009 0.02198 17 2S 0.00002 -0.00008 0.30155 0.00065 0.27370 18 2PX -0.00007 -0.00013 0.34540 0.00039 0.17975 19 2PY -0.00011 0.00007 -0.25613 -0.00002 -0.05645 20 2PZ -0.75417 0.30896 0.00012 -0.02492 0.00015 21 3S 0.00012 -0.00004 0.21550 -0.00024 -0.24825 22 3PX 0.00009 0.00031 -0.88438 -0.00041 -0.36578 23 3PY 0.00005 -0.00038 0.92238 -0.00029 0.14739 24 3PZ 1.25653 -0.40169 -0.00021 0.00226 -0.00014 25 4XX -0.00002 0.00006 -0.06088 0.00034 0.07869 26 4YY -0.00002 -0.00003 0.06702 0.00010 0.03634 27 4ZZ 0.00002 0.00000 0.00278 -0.00015 -0.03870 28 4XY 0.00000 -0.00010 0.04858 0.00005 0.02100 29 4XZ -0.02258 0.04369 0.00005 0.03138 -0.00010 30 4YZ -0.01647 -0.06045 -0.00004 -0.00370 -0.00003 31 3 C 1S 0.00000 0.00002 0.01677 -0.00030 -0.07691 32 2S 0.00000 -0.00009 0.36347 0.00036 0.23418 33 2PX 0.00001 0.00025 -0.01426 0.00113 0.25920 34 2PY 0.00020 0.00003 -0.00002 0.00003 -0.00001 35 2PZ -0.00001 -0.63500 -0.00075 -0.78226 0.00272 36 3S -0.00001 0.00005 -0.74079 -0.00023 -0.36235 37 3PX -0.00004 -0.00075 -0.72631 -0.00250 -0.68873 38 3PY -0.00035 -0.00009 0.00008 -0.00006 0.00004 39 3PZ 0.00002 1.86362 0.00188 1.75385 -0.00591 40 4XX 0.00000 0.00009 -0.06945 -0.00044 -0.09843 41 4YY 0.00000 -0.00007 0.11243 0.00021 0.08790 42 4ZZ 0.00000 0.00000 0.04856 -0.00035 -0.12449 43 4XY 0.00002 0.00000 0.00000 -0.00001 0.00001 44 4XZ 0.00000 -0.07843 0.00009 0.23329 -0.00085 45 4YZ -0.00270 0.00000 0.00000 -0.00001 0.00001 46 4 H 1S 0.00007 0.00045 -0.37554 0.00056 0.07720 47 2S -0.00007 -0.00026 -0.51879 -0.00117 -0.22799 48 3PX 0.00000 -0.00003 0.00999 -0.00010 -0.01968 49 3PY -0.00001 0.00000 -0.02994 -0.00001 -0.00460 50 3PZ -0.01098 -0.02028 -0.00002 -0.00963 0.00002 51 5 H 1S -0.00007 0.00038 -0.37551 0.00052 0.07721 52 2S 0.00004 -0.00006 -0.51883 -0.00041 -0.22824 53 3PX 0.00000 -0.00003 0.00999 -0.00008 -0.01968 54 3PY -0.00001 -0.00001 0.02995 0.00000 0.00461 55 3PZ 0.01098 -0.02028 -0.00002 -0.00963 0.00002 56 6 H 1S 0.00001 0.34709 0.18216 -0.63354 -0.60641 57 2S 0.00003 0.61591 0.40739 1.64393 0.72059 58 3PX 0.00000 0.00841 -0.02334 -0.06849 -0.05142 59 3PY 0.00019 0.00000 0.00000 0.00000 0.00000 60 3PZ 0.00000 0.04472 -0.02104 0.05401 0.05057 61 7 H 1S 0.00001 -0.34672 0.18270 0.62899 -0.61112 62 2S 0.00000 -0.61608 0.40447 -1.63966 0.73193 63 3PX 0.00000 -0.00842 -0.02327 0.06813 -0.05187 64 3PY -0.00019 0.00000 0.00000 0.00000 0.00000 65 3PZ 0.00000 0.04474 0.02112 0.05367 -0.05096 66 8 O 1S 0.00000 -0.00001 -0.00024 0.00002 0.00680 67 2S 0.00003 0.00018 0.05291 -0.00110 -0.29354 68 2PX -0.00001 0.00004 0.17516 -0.00124 -0.29063 69 2PY 0.00008 -0.00015 0.14520 0.00039 0.12520 70 2PZ 0.06803 -0.23614 -0.00020 0.12677 -0.00065 71 3S -0.00022 -0.00018 0.12813 0.00160 0.45895 72 3PX 0.00001 0.00000 -0.14830 0.00112 0.24975 73 3PY -0.00005 0.00004 0.11523 -0.00061 -0.16643 74 3PZ 0.11485 -0.05144 -0.00005 -0.28375 0.00112 75 4XX -0.00002 0.00002 0.09500 -0.00020 -0.03685 76 4YY 0.00000 0.00008 -0.01865 -0.00047 -0.13824 77 4ZZ 0.00003 0.00006 -0.02244 -0.00036 -0.09750 78 4XY 0.00000 -0.00003 0.03593 -0.00001 0.00340 79 4XZ -0.03109 -0.00298 -0.00005 -0.04860 0.00018 80 4YZ 0.03359 0.02784 0.00000 -0.05045 0.00020 81 9 O 1S 0.00000 -0.00001 -0.00024 0.00003 0.00679 82 2S -0.00002 0.00016 0.05291 -0.00108 -0.29355 83 2PX 0.00002 0.00003 0.17514 -0.00125 -0.29063 84 2PY 0.00006 0.00014 -0.14523 -0.00040 -0.12517 85 2PZ -0.06803 -0.23614 -0.00014 0.12677 -0.00065 86 3S 0.00016 -0.00029 0.12809 0.00132 0.45904 87 3PX 0.00001 0.00007 -0.14834 0.00119 0.24971 88 3PY -0.00005 0.00000 -0.11519 0.00073 0.16636 89 3PZ -0.11486 -0.05145 -0.00007 -0.28375 0.00113 90 4XX 0.00002 0.00000 0.09499 -0.00020 -0.03684 91 4YY 0.00000 0.00008 -0.01865 -0.00048 -0.13823 92 4ZZ -0.00002 0.00006 -0.02244 -0.00035 -0.09751 93 4XY -0.00001 0.00002 -0.03594 -0.00001 -0.00340 94 4XZ 0.03109 -0.00299 -0.00005 -0.04860 0.00018 95 4YZ 0.03358 -0.02784 0.00000 0.05046 -0.00021 41 42 43 44 45 V V V V V Eigenvalues -- 0.81668 0.85112 0.88835 0.95095 0.99854 1 1 C 1S -0.00471 0.01472 0.01409 -0.00002 0.01138 2 2S 0.07489 -0.80917 0.17397 0.00001 0.18088 3 2PX -0.51024 0.35390 0.13962 -0.00008 0.03468 4 2PY -0.64438 0.35852 0.01065 0.00013 -0.04009 5 2PZ 0.00007 -0.00008 -0.00004 0.06403 -0.00001 6 3S 1.81891 1.93616 -0.18417 -0.00139 1.27946 7 3PX 2.53787 -0.90507 -0.22197 -0.00072 1.62790 8 3PY 2.87714 -1.06284 0.02304 -0.00096 1.43493 9 3PZ -0.00043 0.00025 0.00003 -0.40768 -0.00052 10 4XX -0.04102 0.02175 0.09172 -0.00013 0.15627 11 4YY 0.11372 -0.02139 0.01391 -0.00005 0.04527 12 4ZZ -0.00993 -0.06257 -0.03792 0.00005 -0.05211 13 4XY -0.05437 0.14591 0.00222 0.00002 0.06062 14 4XZ 0.00001 -0.00004 -0.00001 -0.00333 -0.00004 15 4YZ 0.00001 -0.00004 0.00001 0.01340 -0.00001 16 2 C 1S 0.00471 0.01472 0.01408 0.00002 -0.01138 17 2S -0.07487 -0.80918 0.17396 -0.00003 -0.18085 18 2PX 0.51014 0.35390 0.13962 0.00005 -0.03470 19 2PY -0.64440 -0.35860 -0.01066 0.00014 -0.04008 20 2PZ 0.00000 -0.00002 -0.00003 -0.06403 0.00002 21 3S -1.81896 1.93600 -0.18420 0.00135 -1.27944 22 3PX -2.53752 -0.90518 -0.22206 0.00077 -1.62775 23 3PY 2.87730 1.06316 -0.02299 -0.00103 1.43507 24 3PZ 0.00014 0.00007 -0.00001 0.40767 0.00039 25 4XX 0.04100 0.02173 0.09171 0.00013 -0.15626 26 4YY -0.11371 -0.02138 0.01390 0.00004 -0.04528 27 4ZZ 0.00994 -0.06256 -0.03792 -0.00005 0.05211 28 4XY -0.05438 -0.14592 -0.00223 0.00001 0.06063 29 4XZ 0.00001 -0.00003 0.00000 0.00333 0.00001 30 4YZ 0.00001 0.00003 -0.00001 0.01340 0.00002 31 3 C 1S 0.00000 -0.00988 -0.00890 0.00000 0.00000 32 2S -0.00002 -0.03689 -1.20296 -0.00002 0.00003 33 2PX -0.00001 -0.03999 -0.47669 0.00001 -0.00001 34 2PY -0.03240 0.00000 0.00003 0.00025 -0.28628 35 2PZ -0.00014 0.00021 -0.00008 0.00000 -0.00003 36 3S 0.00001 -0.03204 3.19336 0.00000 -0.00007 37 3PX 0.00004 0.17369 0.44463 0.00002 0.00004 38 3PY 0.07351 0.00000 -0.00002 -0.00070 0.99336 39 3PZ 0.00031 -0.00037 0.00000 0.00001 0.00008 40 4XX 0.00000 0.04992 -0.03221 0.00001 0.00000 41 4YY 0.00000 -0.04612 -0.06334 -0.00001 0.00000 42 4ZZ 0.00001 -0.03807 0.05477 -0.00001 0.00000 43 4XY 0.02281 0.00000 -0.00001 -0.00001 0.03504 44 4XZ 0.00004 0.00000 -0.00008 -0.00001 0.00000 45 4YZ -0.00002 0.00000 0.00000 -0.13305 -0.00013 46 4 H 1S -0.22101 0.36420 0.04844 -0.00015 0.51479 47 2S 2.24443 -1.80412 -0.13511 -0.00028 0.65861 48 3PX 0.06422 -0.07479 -0.01123 0.00002 -0.02597 49 3PY 0.05017 -0.05326 -0.00280 0.00000 -0.01576 50 3PZ -0.00001 0.00002 -0.00001 -0.02914 -0.00002 51 5 H 1S 0.22098 0.36419 0.04843 0.00016 -0.51481 52 2S -2.24432 -1.80427 -0.13515 0.00035 -0.65858 53 3PX -0.06420 -0.07479 -0.01123 -0.00002 0.02597 54 3PY 0.05018 0.05327 0.00280 0.00000 -0.01576 55 3PZ 0.00001 0.00001 -0.00001 0.02914 0.00003 56 6 H 1S -0.00007 -0.02351 0.32692 -0.00002 0.00001 57 2S 0.00024 -0.02875 -1.21985 0.00001 0.00005 58 3PX -0.00001 0.01555 0.00718 0.00000 0.00000 59 3PY 0.00370 0.00000 0.00000 0.09124 0.01874 60 3PZ 0.00001 0.01158 -0.06941 0.00000 0.00000 61 7 H 1S 0.00013 -0.02364 0.32671 0.00000 0.00001 62 2S -0.00032 -0.02810 -1.21940 -0.00002 -0.00002 63 3PX 0.00001 0.01556 0.00711 0.00000 0.00000 64 3PY 0.00367 0.00000 0.00000 -0.09128 0.01860 65 3PZ 0.00001 -0.01161 0.06940 0.00000 0.00000 66 8 O 1S 0.00457 -0.01007 0.00501 -0.00001 0.00801 67 2S 0.08173 -0.04372 -0.25521 0.00036 -0.40983 68 2PX -0.02528 -0.01353 -0.13333 0.00027 -0.23518 69 2PY 0.02937 -0.06294 0.30975 -0.00024 0.26470 70 2PZ -0.00001 0.00007 -0.00010 -0.64793 -0.00044 71 3S -0.75899 0.19542 0.15848 -0.00047 0.40981 72 3PX 0.14397 0.04699 0.01583 -0.00064 0.74483 73 3PY -0.27123 0.32733 -0.51726 0.00050 -0.62111 74 3PZ -0.00007 -0.00004 0.00005 0.82189 0.00052 75 4XX 0.02308 -0.06397 -0.09495 0.00012 -0.18225 76 4YY -0.02444 0.04737 -0.08834 0.00009 -0.06292 77 4ZZ 0.04447 -0.02248 -0.08239 0.00014 -0.12497 78 4XY 0.06138 -0.02216 -0.05882 -0.00002 -0.03187 79 4XZ 0.00000 0.00002 -0.00002 0.05917 0.00005 80 4YZ -0.00002 0.00001 0.00001 -0.00096 0.00003 81 9 O 1S -0.00457 -0.01007 0.00501 0.00001 -0.00801 82 2S -0.08169 -0.04373 -0.25521 -0.00039 0.40984 83 2PX 0.02531 -0.01351 -0.13334 -0.00029 0.23522 84 2PY 0.02937 0.06295 -0.30973 -0.00024 0.26468 85 2PZ 0.00004 0.00007 -0.00010 0.64792 0.00049 86 3S 0.75889 0.19549 0.15849 0.00052 -0.40986 87 3PX -0.14402 0.04694 0.01582 0.00067 -0.74487 88 3PY -0.27121 -0.32736 0.51725 0.00050 -0.62106 89 3PZ -0.00001 -0.00002 0.00006 -0.82187 -0.00061 90 4XX -0.02306 -0.06397 -0.09494 -0.00014 0.18225 91 4YY 0.02445 0.04737 -0.08834 -0.00010 0.06294 92 4ZZ -0.04445 -0.02248 -0.08239 -0.00014 0.12498 93 4XY 0.06138 0.02217 0.05883 -0.00001 -0.03188 94 4XZ -0.00002 0.00002 -0.00001 -0.05917 -0.00005 95 4YZ 0.00000 -0.00001 -0.00001 -0.00096 0.00002 46 47 48 49 50 V V V V V Eigenvalues -- 1.02784 1.05407 1.06307 1.12001 1.20942 1 1 C 1S -0.02527 -0.00875 0.00001 -0.00380 0.01239 2 2S -1.42638 -0.05652 0.00054 0.10332 0.24535 3 2PX 0.16250 -0.19648 -0.00005 -0.05329 -0.09432 4 2PY -0.29451 0.15374 0.00007 -0.08562 0.13087 5 2PZ -0.00003 0.00000 0.01111 -0.00002 0.00000 6 3S 6.00070 0.87006 -0.00151 -0.92234 -0.88991 7 3PX 0.30949 2.38712 0.00116 -0.13390 -0.87342 8 3PY 2.42706 0.44165 0.00029 0.65136 -0.26133 9 3PZ -0.00014 -0.00037 0.13330 -0.00001 0.00019 10 4XX -0.09772 0.02127 0.00004 0.02822 -0.04892 11 4YY 0.06090 0.01467 0.00003 0.00472 0.08284 12 4ZZ -0.05592 -0.00072 -0.00002 -0.04401 -0.08433 13 4XY -0.00405 0.06145 0.00012 0.12073 0.06113 14 4XZ 0.00001 0.00005 -0.07949 0.00006 0.00010 15 4YZ 0.00001 -0.00011 0.11439 -0.00016 0.00008 16 2 C 1S 0.02527 0.00875 0.00001 -0.00380 0.01240 17 2S 1.42638 0.05656 0.00012 0.10336 0.24539 18 2PX -0.16251 0.19648 0.00025 -0.05331 -0.09434 19 2PY -0.29450 0.15373 0.00021 0.08560 -0.13086 20 2PZ 0.00004 0.00001 0.01111 -0.00001 0.00001 21 3S -6.00065 -0.87014 -0.00035 -0.92236 -0.89008 22 3PX -0.30934 -2.38707 -0.00159 -0.13371 -0.87334 23 3PY 2.42710 0.44181 -0.00067 -0.65135 0.26150 24 3PZ 0.00006 0.00009 0.13331 -0.00004 0.00011 25 4XX 0.09772 -0.02126 0.00001 0.02821 -0.04892 26 4YY -0.06090 -0.01468 0.00002 0.00474 0.08285 27 4ZZ 0.05592 0.00071 -0.00003 -0.04401 -0.08434 28 4XY -0.00406 0.06144 -0.00004 -0.12074 -0.06112 29 4XZ -0.00002 0.00002 -0.07950 0.00007 0.00004 30 4YZ 0.00000 0.00009 -0.11439 0.00015 -0.00009 31 3 C 1S 0.00000 0.00000 0.00004 0.04384 -0.09095 32 2S 0.00001 0.00004 0.00077 0.72082 -1.44296 33 2PX 0.00000 0.00001 -0.00001 0.08899 0.13476 34 2PY -0.05466 0.10110 0.00008 -0.00001 0.00000 35 2PZ -0.00001 0.00006 -0.12150 0.00007 -0.00010 36 3S -0.00001 -0.00005 -0.00087 -1.10491 3.76455 37 3PX 0.00002 -0.00001 -0.00074 -0.35011 -0.12531 38 3PY 0.47136 0.22526 -0.00003 0.00001 -0.00002 39 3PZ 0.00012 -0.00063 1.09304 -0.00114 0.00052 40 4XX 0.00000 0.00001 0.00023 0.32407 -0.00308 41 4YY 0.00000 0.00001 0.00017 0.00659 -0.05390 42 4ZZ 0.00000 -0.00001 -0.00017 -0.12983 -0.09354 43 4XY -0.00163 -0.12048 -0.00007 -0.00001 0.00000 44 4XZ -0.00002 0.00008 -0.13639 0.00031 0.00004 45 4YZ -0.00011 -0.00007 0.00001 0.00000 0.00005 46 4 H 1S 0.06023 0.55269 0.00044 0.08939 -0.18141 47 2S -0.22453 0.61836 0.00055 0.23832 -0.23457 48 3PX -0.04359 0.00160 0.00001 -0.00272 0.01974 49 3PY -0.01278 -0.04870 -0.00002 0.02491 0.00925 50 3PZ 0.00000 0.00001 0.00586 0.00001 -0.00006 51 5 H 1S -0.06023 -0.55269 -0.00021 0.08944 -0.18141 52 2S 0.22450 -0.61833 -0.00025 0.23839 -0.23454 53 3PX 0.04359 -0.00161 -0.00002 -0.00272 0.01974 54 3PY -0.01278 -0.04870 -0.00004 -0.02491 -0.00925 55 3PZ 0.00001 0.00001 0.00586 0.00000 -0.00003 56 6 H 1S 0.00003 -0.00014 0.21742 0.00103 -0.38001 57 2S 0.00001 -0.00009 0.24285 0.46427 -0.58098 58 3PX 0.00000 0.00000 0.00855 0.06246 0.02265 59 3PY 0.00500 -0.02503 -0.00002 0.00000 -0.00002 60 3PZ 0.00000 -0.00001 0.02802 0.05772 0.02311 61 7 H 1S -0.00002 0.00014 -0.21738 0.00152 -0.38019 62 2S -0.00001 0.00015 -0.24196 0.46463 -0.58144 63 3PX 0.00000 0.00001 -0.00850 0.06253 0.02263 64 3PY 0.00493 -0.02500 -0.00002 0.00000 0.00001 65 3PZ 0.00000 -0.00002 0.02796 -0.05773 -0.02306 66 8 O 1S -0.00424 0.00974 0.00000 -0.02094 -0.01832 67 2S -0.18691 0.19302 -0.00017 -0.39778 -0.31509 68 2PX -0.09276 -0.05831 0.00027 0.30636 0.35142 69 2PY -0.01259 -0.43199 0.00008 0.32496 -0.18148 70 2PZ 0.00003 -0.00018 0.58701 -0.00044 0.00003 71 3S -0.03497 -1.20566 0.00016 1.17151 0.61063 72 3PX 0.44065 0.53167 -0.00035 -0.70483 -1.19437 73 3PY -0.12754 0.53874 -0.00024 -0.54061 0.27959 74 3PZ -0.00010 0.00026 -0.97215 0.00086 -0.00011 75 4XX -0.10947 0.01576 -0.00007 -0.22652 -0.11545 76 4YY -0.11558 0.00291 -0.00003 0.03965 -0.13875 77 4ZZ 0.04027 0.16759 -0.00007 -0.19626 0.00871 78 4XY 0.05397 0.00593 -0.00002 -0.03290 -0.01058 79 4XZ 0.00006 -0.00004 0.08478 -0.00010 -0.00004 80 4YZ 0.00003 -0.00004 0.09570 -0.00008 -0.00004 81 9 O 1S 0.00424 -0.00974 -0.00001 -0.02094 -0.01832 82 2S 0.18693 -0.19305 -0.00049 -0.39777 -0.31509 83 2PX 0.09275 0.05832 0.00024 0.30633 0.35144 84 2PY -0.01260 -0.43202 -0.00062 -0.32494 0.18146 85 2PZ 0.00018 -0.00053 0.58702 -0.00045 0.00006 86 3S 0.03491 1.20572 0.00168 1.17140 0.61058 87 3PX -0.44064 -0.53172 -0.00070 -0.70473 -1.19438 88 3PY -0.12750 0.53883 0.00097 0.54061 -0.27952 89 3PZ -0.00024 0.00088 -0.97218 0.00086 -0.00015 90 4XX 0.10949 -0.01578 -0.00014 -0.22652 -0.11545 91 4YY 0.11557 -0.00291 -0.00007 0.03964 -0.13876 92 4ZZ -0.04026 -0.16760 -0.00027 -0.19625 0.00872 93 4XY 0.05397 0.00593 0.00001 0.03293 0.01058 94 4XZ -0.00004 -0.00007 0.08477 -0.00011 0.00003 95 4YZ -0.00001 0.00008 -0.09570 0.00009 0.00002 51 52 53 54 55 V V V V V Eigenvalues -- 1.32560 1.33991 1.35143 1.40625 1.50418 1 1 C 1S 0.00014 0.01747 0.00002 0.00000 -0.00032 2 2S 0.00016 0.04263 0.00015 -0.00013 -0.15141 3 2PX 0.00061 0.07746 0.00004 -0.00009 0.01916 4 2PY -0.00055 -0.06528 0.00001 -0.00006 -0.12568 5 2PZ -0.03178 0.00016 0.15456 -0.04346 0.00010 6 3S -0.00143 -0.30266 -0.00064 -0.00030 -0.73192 7 3PX 0.00205 0.17020 -0.00048 0.00024 0.40001 8 3PY -0.01386 -1.65913 -0.00179 0.00052 1.08849 9 3PZ -0.16855 0.00128 -0.11368 -0.03956 -0.00024 10 4XX 0.00092 0.09568 -0.00001 -0.00017 -0.17736 11 4YY -0.00025 -0.03033 -0.00003 0.00001 0.03474 12 4ZZ -0.00024 -0.01939 0.00006 0.00014 0.10624 13 4XY -0.00086 -0.09540 -0.00011 0.00010 -0.08240 14 4XZ 0.18460 -0.00142 -0.36023 -0.28671 -0.00005 15 4YZ -0.02669 0.00056 -0.36421 0.37956 -0.00026 16 2 C 1S -0.00015 -0.01747 -0.00001 0.00000 -0.00033 17 2S -0.00021 -0.04263 0.00009 -0.00010 -0.15144 18 2PX -0.00061 -0.07746 -0.00012 -0.00007 0.01917 19 2PY -0.00053 -0.06526 -0.00012 0.00004 0.12569 20 2PZ 0.03181 -0.00043 0.15455 -0.04346 0.00000 21 3S 0.00171 0.30267 0.00012 -0.00043 -0.73171 22 3PX -0.00188 -0.17029 -0.00028 0.00007 0.39995 23 3PY -0.01381 -1.65914 -0.00128 -0.00045 -1.08863 24 3PZ 0.16853 -0.00101 -0.11371 -0.03955 0.00014 25 4XX -0.00086 -0.09570 -0.00014 -0.00014 -0.17736 26 4YY 0.00023 0.03034 0.00006 -0.00003 0.03474 27 4ZZ 0.00022 0.01939 0.00004 0.00015 0.10624 28 4XY -0.00087 -0.09538 -0.00010 -0.00010 0.08242 29 4XZ -0.18467 0.00203 -0.36016 -0.28673 0.00024 30 4YZ -0.02660 -0.00006 0.36424 -0.37954 0.00023 31 3 C 1S 0.00001 0.00000 0.00000 0.00001 -0.02444 32 2S 0.00017 0.00001 -0.00003 -0.00005 -0.31629 33 2PX 0.00001 0.00000 0.00018 -0.00002 -0.28446 34 2PY 0.00164 0.18523 0.00016 0.00002 0.00002 35 2PZ -0.00002 0.00014 -0.15304 0.00736 -0.00006 36 3S -0.00056 0.00005 -0.00093 0.00042 2.71959 37 3PX 0.00001 0.00004 0.00000 -0.00004 -0.11855 38 3PY 0.01038 1.16587 0.00093 0.00012 0.00002 39 3PZ 0.00008 -0.00045 0.60056 -0.34061 -0.00056 40 4XX 0.00004 -0.00001 -0.00014 -0.00022 -0.29793 41 4YY -0.00004 0.00002 -0.00002 0.00018 0.37350 42 4ZZ 0.00002 0.00000 0.00009 0.00006 -0.00660 43 4XY -0.00178 -0.18411 -0.00015 -0.00002 0.00002 44 4XZ 0.00003 -0.00003 0.02438 0.13966 -0.00006 45 4YZ 0.54517 -0.00487 -0.00006 0.00000 0.00016 46 4 H 1S -0.00256 -0.30022 -0.00044 0.00018 0.51073 47 2S -0.00317 -0.39014 -0.00055 0.00025 0.43225 48 3PX 0.00030 0.04064 0.00008 -0.00002 -0.05486 49 3PY -0.00010 -0.01378 0.00002 0.00000 -0.01233 50 3PZ -0.10024 0.00070 0.22854 -0.04624 0.00015 51 5 H 1S 0.00253 0.30024 0.00017 0.00013 0.51073 52 2S 0.00320 0.39015 0.00031 0.00020 0.43228 53 3PX -0.00030 -0.04064 -0.00001 -0.00001 -0.05485 54 3PY -0.00009 -0.01378 -0.00001 -0.00001 0.01233 55 3PZ 0.10028 -0.00108 0.22852 -0.04625 0.00003 56 6 H 1S 0.00005 -0.00003 0.04301 -0.04747 -0.16174 57 2S 0.00013 -0.00028 0.33095 -0.04310 -0.39490 58 3PX 0.00000 -0.00003 0.03926 -0.01232 -0.01416 59 3PY -0.17186 0.02294 0.00004 0.00000 -0.00006 60 3PZ 0.00000 -0.00002 0.03125 -0.02467 -0.04167 61 7 H 1S 0.00005 0.00002 -0.04290 0.04754 -0.16160 62 2S 0.00004 0.00028 -0.33078 0.04305 -0.39455 63 3PX 0.00001 0.00003 -0.03938 0.01228 -0.01416 64 3PY 0.17218 0.01991 0.00000 0.00000 0.00005 65 3PZ 0.00000 -0.00003 0.03126 -0.02459 0.04162 66 8 O 1S 0.00005 0.00582 -0.00004 0.00000 0.03959 67 2S 0.00228 0.26827 -0.00027 -0.00006 0.37867 68 2PX -0.00503 -0.55956 -0.00046 0.00006 0.20164 69 2PY -0.00054 -0.05750 -0.00014 0.00007 0.22123 70 2PZ -0.15357 0.00124 0.01693 -0.11625 -0.00009 71 3S -0.00397 -0.45283 0.00119 0.00005 -1.34024 72 3PX 0.01528 1.70631 0.00140 -0.00029 -0.89362 73 3PY 0.00348 0.39304 0.00087 -0.00024 -0.98203 74 3PZ 0.30110 -0.00242 -0.04160 0.37708 0.00018 75 4XX 0.00159 0.18849 0.00001 0.00010 0.26919 76 4YY 0.00007 0.00295 -0.00014 -0.00004 -0.07070 77 4ZZ -0.00005 -0.00277 -0.00015 -0.00011 0.15652 78 4XY -0.00061 -0.08331 -0.00014 0.00003 0.24148 79 4XZ -0.29509 0.00254 0.11179 0.28763 0.00003 80 4YZ -0.17331 0.00161 -0.13302 -0.19834 -0.00015 81 9 O 1S -0.00005 -0.00582 -0.00004 0.00001 0.03960 82 2S -0.00224 -0.26824 -0.00074 0.00007 0.37872 83 2PX 0.00493 0.55957 0.00047 0.00010 0.20161 84 2PY -0.00054 -0.05754 0.00008 -0.00011 -0.22125 85 2PZ 0.15356 -0.00122 0.01690 -0.11625 -0.00002 86 3S 0.00395 0.45269 0.00185 -0.00024 -1.34040 87 3PX -0.01489 -1.70630 -0.00138 -0.00045 -0.89353 88 3PY 0.00344 0.39320 -0.00023 0.00037 0.98213 89 3PZ -0.30110 0.00236 -0.04154 0.37707 -0.00012 90 4XX -0.00162 -0.18850 -0.00034 0.00012 0.26917 91 4YY 0.00001 -0.00293 -0.00016 0.00003 -0.07066 92 4ZZ 0.00002 0.00279 -0.00011 -0.00009 0.15653 93 4XY -0.00058 -0.08330 -0.00001 -0.00004 -0.24151 94 4XZ 0.29510 -0.00275 0.11174 0.28764 -0.00012 95 4YZ -0.17330 0.00137 0.13305 0.19831 -0.00022 56 57 58 59 60 V V V V V Eigenvalues -- 1.53572 1.68590 1.69716 1.82585 1.86455 1 1 C 1S 0.00001 0.03468 -0.00543 -0.00111 0.00919 2 2S 0.00011 0.59021 -0.03021 0.05942 0.19107 3 2PX 0.00006 0.00370 0.09012 -0.15301 0.09635 4 2PY -0.00009 0.06351 -0.08238 0.15597 -0.07140 5 2PZ -0.10309 0.00001 0.00004 0.00001 -0.00002 6 3S -0.00184 -5.21565 0.51108 0.03998 -0.35265 7 3PX -0.00061 -2.73559 0.13507 0.05324 -0.36545 8 3PY -0.00076 -2.64662 -0.11168 -0.26710 0.17994 9 3PZ 0.26658 0.00042 -0.00016 0.00000 0.00002 10 4XX 0.00008 -0.00660 0.08255 0.22849 -0.39736 11 4YY -0.00001 -0.04151 0.08219 -0.25797 0.13600 12 4ZZ -0.00010 -0.06997 -0.21943 0.04307 0.23824 13 4XY -0.00007 -0.09758 -0.03958 0.39087 0.30274 14 4XZ 0.37719 -0.00001 -0.00022 -0.00008 0.00003 15 4YZ 0.04506 -0.00010 -0.00005 -0.00005 -0.00004 16 2 C 1S -0.00001 -0.03468 -0.00542 -0.00111 0.00921 17 2S -0.00027 -0.59023 -0.02992 0.05940 0.19126 18 2PX -0.00004 -0.00365 0.09013 -0.15304 0.09649 19 2PY 0.00005 0.06355 0.08233 -0.15597 0.07158 20 2PZ 0.10308 0.00000 0.00003 0.00001 -0.00001 21 3S 0.00127 5.21579 0.50839 0.04024 -0.35478 22 3PX 0.00105 2.73539 0.13366 0.05354 -0.36684 23 3PY -0.00177 -2.64679 0.11304 0.26695 -0.17856 24 3PZ -0.26658 -0.00016 -0.00015 -0.00012 -0.00004 25 4XX -0.00020 0.00661 0.08255 0.22846 -0.39742 26 4YY 0.00005 0.04157 0.08216 -0.25793 0.13596 27 4ZZ 0.00016 0.06986 -0.21946 0.04306 0.23828 28 4XY 0.00001 -0.09757 0.03964 -0.39091 -0.30287 29 4XZ -0.37720 0.00003 -0.00018 -0.00007 0.00001 30 4YZ 0.04508 -0.00005 0.00007 0.00015 0.00007 31 3 C 1S -0.00001 -0.00001 -0.06215 -0.00820 -0.02729 32 2S -0.00011 -0.00022 -0.87613 -0.09378 -0.23588 33 2PX -0.00013 0.00001 -0.02715 -0.05919 -0.05411 34 2PY 0.00007 0.31636 -0.00007 0.00002 -0.00004 35 2PZ 0.00000 -0.00001 -0.00002 -0.00003 -0.00006 36 3S 0.00118 0.00091 3.54428 0.63166 1.10532 37 3PX -0.00006 -0.00030 -1.12431 0.25542 -0.00869 38 3PY -0.00002 0.63220 -0.00011 -0.00001 0.00002 39 3PZ -0.00002 0.00014 -0.00034 -0.00161 -0.00043 40 4XX -0.00012 0.00007 0.26807 -0.38611 -0.03274 41 4YY 0.00018 0.00001 0.05562 0.32843 -0.20102 42 4ZZ -0.00002 -0.00009 -0.30170 0.05850 0.19365 43 4XY 0.00013 -0.11810 0.00003 0.00005 -0.00012 44 4XZ -0.00001 -0.00001 0.00011 -0.00070 -0.00027 45 4YZ -0.24443 -0.00022 0.00000 0.00003 0.00000 46 4 H 1S 0.00004 -0.21191 -0.09363 -0.32071 -0.11156 47 2S -0.00025 -1.00262 -0.07126 0.09429 0.04014 48 3PX -0.00003 -0.02389 0.07752 -0.08592 0.20051 49 3PY 0.00000 0.08772 -0.06283 0.24717 -0.10165 50 3PZ -0.15482 0.00003 0.00009 0.00013 0.00004 51 5 H 1S 0.00045 0.21186 -0.09374 -0.32066 -0.11189 52 2S 0.00064 1.00259 -0.07179 0.09437 0.03967 53 3PX -0.00004 0.02394 0.07751 -0.08597 0.20067 54 3PY 0.00003 0.08775 0.06277 -0.24717 0.10165 55 3PZ 0.15482 -0.00006 0.00009 0.00020 0.00007 56 6 H 1S -0.00006 -0.00002 -0.19490 -0.05950 -0.22978 57 2S -0.00018 -0.00001 -0.26289 -0.14890 -0.09566 58 3PX 0.00000 0.00003 0.01664 -0.10592 -0.10861 59 3PY 0.08971 0.01908 -0.00001 -0.00003 0.00001 60 3PZ -0.00002 0.00002 -0.00081 -0.08115 0.00835 61 7 H 1S -0.00007 -0.00007 -0.19482 -0.05803 -0.22931 62 2S -0.00016 -0.00010 -0.26293 -0.14824 -0.09556 63 3PX -0.00001 -0.00002 0.01658 -0.10495 -0.10819 64 3PY -0.08974 0.01877 -0.00001 0.00004 0.00006 65 3PZ 0.00001 0.00002 0.00089 0.08079 -0.00852 66 8 O 1S 0.00002 -0.07539 0.06326 -0.00162 -0.02495 67 2S 0.00020 -1.16141 0.87683 0.13940 0.35326 68 2PX -0.00001 -0.00003 -0.00581 0.01177 -0.16796 69 2PY 0.00005 -0.17053 0.04038 0.00894 0.16760 70 2PZ 0.01488 -0.00001 0.00000 -0.00027 -0.00003 71 3S -0.00037 3.92675 -2.94290 -0.28104 -0.23154 72 3PX -0.00026 -0.40596 -0.03830 -0.26403 -0.14541 73 3PY -0.00025 1.06898 -0.86530 -0.05093 -0.21289 74 3PZ -0.21003 0.00025 -0.00014 0.00066 0.00021 75 4XX 0.00002 -0.26063 0.33764 0.06192 -0.18201 76 4YY -0.00005 -0.59049 0.46103 0.09481 0.14647 77 4ZZ 0.00018 0.01842 -0.19859 -0.11809 0.13379 78 4XY 0.00011 0.04648 -0.05345 0.03436 -0.00395 79 4XZ -0.22369 -0.00009 -0.00002 0.00042 0.00018 80 4YZ 0.37997 -0.00027 0.00006 0.00092 0.00036 81 9 O 1S 0.00002 0.07542 0.06322 -0.00161 -0.02496 82 2S 0.00019 1.16181 0.87627 0.13947 0.35293 83 2PX 0.00018 0.00000 -0.00581 0.01180 -0.16809 84 2PY -0.00015 -0.17054 -0.04030 -0.00898 -0.16734 85 2PZ -0.01488 0.00003 -0.00001 -0.00027 -0.00003 86 3S -0.00101 -3.92810 -2.94098 -0.28129 -0.23044 87 3PX -0.00047 0.40600 -0.03846 -0.26403 -0.14549 88 3PY 0.00069 1.06934 0.86479 0.05104 0.21237 89 3PZ 0.21005 -0.00030 -0.00011 0.00067 0.00020 90 4XX 0.00022 0.26079 0.33753 0.06197 -0.18249 91 4YY 0.00000 0.59071 0.46072 0.09478 0.14679 92 4ZZ -0.00002 -0.01853 -0.19857 -0.11809 0.13379 93 4XY -0.00012 0.04654 0.05345 -0.03437 0.00418 94 4XZ 0.22373 0.00004 -0.00004 0.00035 0.00015 95 4YZ 0.37996 -0.00023 -0.00005 -0.00086 -0.00030 61 62 63 64 65 V V V V V Eigenvalues -- 1.87632 1.88383 1.91815 1.92493 1.94137 1 1 C 1S -0.01357 -0.00001 -0.00004 -0.00373 0.00789 2 2S -0.10858 0.00022 -0.00038 0.16971 0.19683 3 2PX -0.11459 -0.00019 -0.00018 0.06418 0.12561 4 2PY 0.22650 0.00035 0.00027 0.11453 0.11420 5 2PZ 0.00005 0.01804 -0.04309 0.00001 -0.00004 6 3S 2.07166 0.00145 0.00483 -0.04937 0.12080 7 3PX 1.39211 0.00086 0.00278 -0.15835 0.07194 8 3PY 1.36219 0.00062 0.00293 0.00703 -0.28544 9 3PZ -0.00005 0.05879 -0.11490 -0.00001 -0.00015 10 4XX -0.01837 0.00008 -0.00011 -0.12175 0.16312 11 4YY 0.09937 -0.00025 0.00025 0.13369 -0.25614 12 4ZZ -0.01010 0.00019 0.00002 0.05536 0.20439 13 4XY -0.19918 0.00078 -0.00017 -0.03471 -0.22853 14 4XZ -0.00005 0.09452 0.02942 -0.00006 -0.00014 15 4YZ 0.00039 -0.01551 -0.22674 0.00010 0.00001 16 2 C 1S 0.01356 0.00001 0.00003 0.00372 0.00789 17 2S 0.10845 0.00039 0.00028 -0.16992 0.19656 18 2PX 0.11452 -0.00005 0.00009 -0.06432 0.12550 19 2PY 0.22639 -0.00007 0.00032 0.11470 -0.11409 20 2PZ -0.00008 0.01804 0.04309 -0.00002 0.00001 21 3S -2.07124 -0.00162 -0.00489 0.04911 0.12126 22 3PX -1.39164 -0.00111 -0.00280 0.15816 0.07238 23 3PY 1.36256 0.00136 0.00279 0.00660 0.28523 24 3PZ -0.00016 0.05880 0.11490 0.00000 0.00001 25 4XX 0.01875 0.00012 0.00005 0.12143 0.16331 26 4YY -0.09952 -0.00040 -0.00017 -0.13332 -0.25632 27 4ZZ 0.00990 0.00019 -0.00010 -0.05554 0.20431 28 4XY -0.19893 -0.00100 -0.00038 -0.03506 0.22847 29 4XZ -0.00005 0.09453 -0.02945 0.00005 -0.00014 30 4YZ 0.00035 0.01550 -0.22675 0.00010 -0.00016 31 3 C 1S 0.00001 -0.00003 0.00001 0.00003 -0.04118 32 2S 0.00009 -0.00022 0.00000 0.00002 -0.08043 33 2PX 0.00001 -0.00015 0.00005 0.00018 -0.23986 34 2PY -0.02615 -0.00002 -0.00022 0.28000 0.00019 35 2PZ -0.00001 0.02113 0.00000 0.00000 -0.00009 36 3S -0.00037 0.00154 -0.00021 -0.00087 1.38541 37 3PX 0.00001 0.00023 0.00002 -0.00010 0.14006 38 3PY -0.02384 -0.00011 -0.00022 -0.58533 -0.00041 39 3PZ -0.00054 0.84691 0.00000 -0.00006 0.00012 40 4XX -0.00001 -0.00091 -0.00006 0.00006 0.00295 41 4YY 0.00010 0.00044 0.00013 0.00020 -0.42373 42 4ZZ -0.00007 0.00042 -0.00006 -0.00021 0.36324 43 4XY -0.11442 -0.00003 -0.00003 0.71016 0.00045 44 4XZ -0.00020 0.35202 -0.00003 -0.00002 -0.00007 45 4YZ 0.00023 -0.00001 -0.22194 0.00022 -0.00006 46 4 H 1S 0.36528 -0.00037 0.00048 0.03572 0.15658 47 2S 0.48652 0.00053 0.00106 -0.06089 -0.17854 48 3PX -0.16155 -0.00017 -0.00014 0.01546 -0.15123 49 3PY 0.00343 0.00041 -0.00006 -0.07736 0.03307 50 3PZ -0.00002 -0.10340 0.07701 0.00002 0.00011 51 5 H 1S -0.36521 -0.00084 -0.00063 -0.03591 0.15658 52 2S -0.48659 -0.00018 -0.00092 0.06111 -0.17840 53 3PX 0.16133 0.00003 0.00023 -0.01524 -0.15127 54 3PY 0.00327 -0.00044 -0.00009 -0.07728 -0.03316 55 3PZ 0.00019 -0.10340 -0.07703 0.00002 -0.00002 56 6 H 1S -0.00017 0.42923 0.00006 0.00020 -0.37504 57 2S -0.00005 0.10288 0.00000 0.00006 -0.09751 58 3PX -0.00014 0.29919 0.00006 0.00010 -0.18533 59 3PY 0.10575 0.00004 0.44627 0.21452 0.00024 60 3PZ -0.00004 0.05627 0.00000 -0.00003 0.04910 61 7 H 1S 0.00033 -0.42967 0.00007 0.00026 -0.37518 62 2S 0.00011 -0.10349 -0.00001 0.00006 -0.09746 63 3PX 0.00022 -0.29974 -0.00002 0.00013 -0.18530 64 3PY 0.10654 0.00011 -0.44614 0.21445 0.00005 65 3PZ -0.00003 0.05633 0.00003 0.00004 -0.04930 66 8 O 1S 0.01306 -0.00001 0.00003 0.02936 0.01772 67 2S 0.32901 0.00075 0.00080 -0.14824 0.40386 68 2PX 0.08159 -0.00015 -0.00001 -0.22064 0.23334 69 2PY 0.22170 0.00027 0.00031 -0.22198 0.09883 70 2PZ -0.00018 0.16628 0.07641 -0.00005 0.00004 71 3S -1.16507 -0.00153 -0.00272 -0.15194 -1.06313 72 3PX 0.13029 -0.00020 0.00044 0.11107 -0.19941 73 3PY -0.54772 -0.00058 -0.00101 0.12733 -0.32820 74 3PZ 0.00031 -0.42568 -0.13839 0.00005 -0.00011 75 4XX 0.51331 0.00038 0.00065 0.03899 -0.04757 76 4YY -0.34406 0.00019 -0.00007 0.12091 0.15396 77 4ZZ -0.01145 -0.00031 -0.00017 -0.11851 0.08956 78 4XY 0.27541 0.00038 0.00043 0.24066 -0.19375 79 4XZ 0.00048 -0.21529 -0.31344 0.00005 -0.00022 80 4YZ 0.00079 -0.46901 -0.36924 0.00008 -0.00010 81 9 O 1S -0.01304 -0.00003 -0.00005 -0.02939 0.01769 82 2S -0.32924 0.00026 -0.00091 0.14774 0.40411 83 2PX -0.08140 -0.00022 -0.00010 0.22029 0.23362 84 2PY 0.22185 -0.00002 0.00033 -0.22191 -0.09917 85 2PZ -0.00003 0.16629 -0.07640 0.00003 0.00003 86 3S 1.16500 0.00028 0.00312 0.15343 -1.06312 87 3PX -0.13023 -0.00039 -0.00042 -0.11081 -0.19948 88 3PY -0.54782 -0.00016 -0.00113 0.12691 0.32845 89 3PZ 0.00021 -0.42571 0.13838 0.00001 -0.00008 90 4XX -0.51308 -0.00024 -0.00065 -0.03894 -0.04753 91 4YY 0.34391 0.00050 0.00007 -0.12111 0.15377 92 4ZZ 0.01133 -0.00026 0.00010 0.11841 0.08969 93 4XY 0.27549 -0.00003 0.00032 0.24039 0.19405 94 4XZ -0.00027 -0.21528 0.31337 -0.00003 -0.00003 95 4YZ 0.00024 0.46907 -0.36921 0.00002 -0.00002 66 67 68 69 70 V V V V V Eigenvalues -- 2.04574 2.05813 2.08083 2.08164 2.24473 1 1 C 1S 0.00000 0.00002 0.04205 -0.02146 0.00001 2 2S 0.00015 0.00035 0.58820 -0.43415 -0.00008 3 2PX 0.00009 0.00012 0.17127 -0.10082 -0.00006 4 2PY -0.00004 0.00007 0.18540 -0.13695 -0.00001 5 2PZ 0.04613 0.11413 0.00002 0.00013 0.11818 6 3S -0.00023 -0.00129 -0.32192 1.09837 -0.00027 7 3PX -0.00022 -0.00122 -0.54054 1.38205 -0.00005 8 3PY -0.00025 -0.00020 -0.62044 0.05734 0.00012 9 3PZ 0.00768 0.54712 0.00011 0.00018 0.16969 10 4XX 0.00008 -0.00034 -0.15827 0.46016 0.00019 11 4YY 0.00003 0.00017 -0.23250 -0.18291 -0.00007 12 4ZZ -0.00015 0.00027 0.51568 -0.41078 -0.00001 13 4XY -0.00011 0.00007 0.01407 -0.02449 -0.00020 14 4XZ 0.12015 0.09386 0.00019 -0.00017 0.34406 15 4YZ -0.09458 0.40167 -0.00001 0.00036 -0.27744 16 2 C 1S -0.00001 -0.00003 0.04218 0.02120 0.00001 17 2S 0.00002 -0.00045 0.59088 0.43055 -0.00003 18 2PX 0.00007 -0.00011 0.17189 0.09977 -0.00005 19 2PY 0.00005 0.00010 -0.18625 -0.13582 0.00000 20 2PZ 0.04616 -0.11411 0.00001 -0.00012 0.11817 21 3S 0.00045 0.00143 -0.32875 -1.09631 -0.00033 22 3PX 0.00018 0.00134 -0.54894 -1.37866 -0.00025 23 3PY -0.00005 -0.00030 0.62088 0.05369 -0.00009 24 3PZ 0.00786 -0.54712 -0.00007 -0.00024 0.16968 25 4XX 0.00012 0.00040 -0.16109 -0.45916 0.00012 26 4YY 0.00003 -0.00010 -0.23138 0.18431 0.00000 27 4ZZ -0.00018 -0.00041 0.51818 0.40760 0.00000 28 4XY 0.00011 0.00014 -0.01423 -0.02434 0.00022 29 4XZ 0.12019 -0.09379 0.00016 0.00009 0.34412 30 4YZ 0.09443 0.40170 0.00017 0.00035 0.27745 31 3 C 1S -0.00001 0.00000 -0.05588 0.00017 0.00000 32 2S -0.00007 0.00011 -0.70083 0.00215 0.00009 33 2PX 0.00006 -0.00004 0.06003 -0.00018 -0.00003 34 2PY 0.00001 -0.00004 0.00013 0.04054 0.00000 35 2PZ -0.18603 -0.00003 -0.00002 -0.00001 0.06961 36 3S 0.00026 -0.00024 2.16530 -0.00668 -0.00003 37 3PX -0.00054 0.00017 -1.30985 0.00403 0.00056 38 3PY -0.00002 0.00017 -0.00043 -0.16421 -0.00004 39 3PZ 0.81606 0.00014 -0.00016 0.00004 -0.20609 40 4XX -0.00020 -0.00004 0.47859 -0.00146 -0.00026 41 4YY 0.00000 -0.00009 0.12441 -0.00039 0.00023 42 4ZZ 0.00021 0.00010 -0.52264 0.00161 0.00000 43 4XY 0.00000 -0.00020 0.00046 0.16027 0.00001 44 4XZ 0.53251 0.00008 0.00049 0.00003 -0.03196 45 4YZ -0.00002 -0.06123 0.00001 0.00003 0.00001 46 4 H 1S -0.00003 0.00002 0.02773 -0.03399 0.00011 47 2S -0.00011 -0.00034 -0.39018 0.35109 -0.00004 48 3PX 0.00008 0.00007 -0.18725 -0.16179 0.00008 49 3PY -0.00007 -0.00028 0.10561 0.31884 -0.00027 50 3PZ 0.02388 -0.47787 0.00004 -0.00037 -0.27620 51 5 H 1S -0.00001 0.00002 0.02794 0.03381 0.00011 52 2S 0.00002 0.00034 -0.39233 -0.34868 -0.00010 53 3PX 0.00005 -0.00011 -0.18627 0.16295 0.00012 54 3PY 0.00005 -0.00022 -0.10365 0.31944 0.00030 55 3PZ 0.02372 0.47788 0.00013 0.00034 -0.27619 56 6 H 1S 0.42025 0.00004 0.06045 -0.00016 -0.08546 57 2S 0.10588 0.00004 -0.09089 0.00028 -0.00823 58 3PX -0.23466 -0.00006 0.19612 -0.00061 0.03901 59 3PY 0.00003 0.12708 0.00025 0.07613 0.00004 60 3PZ -0.44554 -0.00006 0.01946 -0.00010 0.16112 61 7 H 1S -0.42021 -0.00010 0.06028 -0.00021 0.08538 62 2S -0.10584 0.00000 -0.09104 0.00027 0.00806 63 3PX 0.23501 -0.00001 0.19597 -0.00058 -0.03950 64 3PY -0.00001 -0.12722 0.00017 0.07571 0.00002 65 3PZ -0.44539 -0.00009 -0.01919 0.00003 0.16132 66 8 O 1S 0.00001 -0.00004 0.02947 0.03804 -0.00001 67 2S 0.00005 -0.00005 0.19777 -0.01058 -0.00018 68 2PX -0.00003 -0.00007 -0.15116 0.14278 0.00014 69 2PY -0.00003 0.00018 -0.05331 -0.20805 -0.00003 70 2PZ 0.06759 0.11188 0.00002 0.00006 0.03764 71 3S -0.00023 0.00123 -0.95307 -1.06449 0.00060 72 3PX 0.00013 -0.00025 -0.06116 0.20752 -0.00046 73 3PY -0.00004 0.00003 -0.25231 0.10858 0.00019 74 3PZ -0.25001 -0.28765 -0.00013 -0.00032 -0.16604 75 4XX -0.00002 -0.00012 0.05565 0.16674 -0.00006 76 4YY 0.00001 -0.00003 0.05313 0.14553 0.00020 77 4ZZ 0.00006 0.00004 0.10336 -0.21925 -0.00027 78 4XY -0.00007 -0.00001 0.03872 -0.07020 -0.00035 79 4XZ 0.16117 0.20930 0.00026 0.00008 0.59636 80 4YZ 0.08784 -0.29951 0.00001 -0.00021 -0.13874 81 9 O 1S 0.00002 0.00003 0.02924 -0.03822 -0.00001 82 2S 0.00011 0.00006 0.19783 0.00936 -0.00021 83 2PX 0.00000 0.00015 -0.15204 -0.14186 0.00012 84 2PY 0.00004 0.00014 0.05205 -0.20835 0.00003 85 2PZ 0.06763 -0.11185 -0.00001 -0.00007 0.03764 86 3S -0.00055 -0.00110 -0.94659 1.07030 0.00078 87 3PX 0.00020 0.00027 -0.06242 -0.20711 -0.00042 88 3PY 0.00010 0.00001 0.25298 0.10703 -0.00022 89 3PZ -0.25009 0.28755 -0.00004 0.00029 -0.16604 90 4XX 0.00000 0.00011 0.05463 -0.16709 -0.00017 91 4YY 0.00005 0.00002 0.05222 -0.14584 0.00023 92 4ZZ 0.00003 -0.00004 0.10471 0.21861 -0.00021 93 4XY 0.00009 0.00003 -0.03916 -0.06997 0.00035 94 4XZ 0.16126 -0.20928 0.00024 -0.00015 0.59639 95 4YZ -0.08780 -0.29950 -0.00011 -0.00024 0.13871 71 72 73 74 75 V V V V V Eigenvalues -- 2.38303 2.38679 2.44022 2.46357 2.47873 1 1 C 1S 0.00009 0.03704 0.06216 0.00008 0.00200 2 2S -0.00019 -0.05763 0.32532 0.00000 -0.04396 3 2PX -0.00055 -0.24780 0.10385 -0.00080 -0.21222 4 2PY 0.00008 0.08786 -0.56840 -0.00047 0.01507 5 2PZ -0.08244 0.00015 -0.00002 0.01904 -0.00002 6 3S -0.00214 -0.67107 -3.59351 -0.00430 -0.16430 7 3PX -0.00099 -0.46283 -0.18715 -0.00093 -0.11866 8 3PY -0.00024 0.02004 -2.41758 -0.00315 -0.22786 9 3PZ -0.03410 0.00017 0.00016 -0.10312 0.00038 10 4XX 0.00032 0.01459 0.05152 -0.00044 -0.05980 11 4YY -0.00036 -0.09606 -0.64640 -0.00004 0.15094 12 4ZZ 0.00069 0.35620 0.57684 0.00084 0.00818 13 4XY -0.00014 -0.04994 -0.00855 -0.00059 -0.20626 14 4XZ 0.38032 -0.00092 0.00046 -0.49003 0.00185 15 4YZ 0.19428 -0.00034 -0.00051 0.52676 -0.00198 16 2 C 1S 0.00007 0.03703 -0.06217 -0.00006 -0.00201 17 2S -0.00028 -0.05767 -0.32527 -0.00022 0.04392 18 2PX -0.00058 -0.24782 -0.10383 0.00055 0.21222 19 2PY -0.00026 -0.08794 -0.56839 -0.00050 0.01507 20 2PZ -0.08244 0.00014 0.00006 -0.01904 0.00004 21 3S -0.00081 -0.67053 3.59359 0.00408 0.16437 22 3PX -0.00082 -0.46291 0.18708 0.00075 0.11867 23 3PY -0.00067 -0.02038 -2.41761 -0.00315 -0.22785 24 3PZ -0.03407 0.00006 -0.00002 0.10311 -0.00035 25 4XX 0.00023 0.01458 -0.05151 0.00023 0.05975 26 4YY -0.00017 -0.09594 0.64639 0.00020 -0.15088 27 4ZZ 0.00061 0.35610 -0.57689 -0.00069 -0.00820 28 4XY 0.00014 0.04994 -0.00852 -0.00061 -0.20626 29 4XZ 0.38041 -0.00112 -0.00056 0.48996 -0.00184 30 4YZ -0.19419 0.00023 -0.00052 0.52674 -0.00194 31 3 C 1S 0.00005 0.02068 -0.00001 0.00003 0.00001 32 2S -0.00027 -0.23815 0.00003 -0.00006 0.00004 33 2PX 0.00075 0.36967 -0.00005 0.00018 0.00002 34 2PY 0.00001 -0.00001 -0.01556 0.00171 0.45971 35 2PZ 0.01132 -0.00002 -0.00001 0.00000 0.00000 36 3S -0.00174 -0.63137 0.00019 -0.00082 -0.00018 37 3PX 0.00178 0.61665 -0.00010 0.00033 0.00011 38 3PY 0.00004 0.00002 0.02771 0.00485 1.19402 39 3PZ -0.48301 0.00146 0.00007 0.00009 0.00001 40 4XX -0.00086 -0.27415 0.00004 -0.00003 0.00001 41 4YY 0.00093 0.40294 -0.00003 -0.00007 -0.00003 42 4ZZ 0.00014 -0.00606 -0.00002 0.00013 0.00002 43 4XY 0.00002 0.00003 0.17135 -0.00014 -0.04528 44 4XZ 0.18730 -0.00047 -0.00001 -0.00002 0.00001 45 4YZ 0.00003 -0.00002 -0.00030 0.31876 -0.00139 46 4 H 1S 0.00020 0.07686 0.08574 0.00020 0.03493 47 2S -0.00036 -0.16038 -0.48512 -0.00123 -0.19412 48 3PX 0.00041 0.11432 -0.41348 -0.00089 -0.14667 49 3PY -0.00094 -0.39092 0.22827 -0.00028 -0.12842 50 3PZ 0.62097 -0.00138 -0.00009 0.03116 -0.00012 51 5 H 1S 0.00018 0.07684 -0.08574 -0.00018 -0.03493 52 2S -0.00015 -0.16034 0.48519 0.00116 0.19411 53 3PX 0.00049 0.11443 0.41352 0.00082 0.14662 54 3PY 0.00108 0.39097 0.22817 -0.00023 -0.12846 55 3PZ 0.62095 -0.00138 -0.00009 -0.03129 0.00009 56 6 H 1S -0.00513 0.02727 0.00000 0.00002 0.00000 57 2S -0.24526 -0.09922 0.00003 0.00009 0.00002 58 3PX 0.21428 -0.14165 0.00000 -0.00008 -0.00004 59 3PY 0.00000 -0.00004 -0.05496 0.23023 -0.64229 60 3PZ 0.12407 -0.23753 0.00001 -0.00006 -0.00001 61 7 H 1S 0.00525 0.02711 -0.00001 0.00001 0.00001 62 2S 0.24485 -0.10029 -0.00003 0.00000 0.00003 63 3PX -0.21508 -0.14096 0.00003 -0.00004 -0.00005 64 3PY -0.00005 0.00000 -0.05449 -0.23550 -0.64029 65 3PZ 0.12500 0.23664 -0.00004 0.00002 -0.00002 66 8 O 1S -0.00006 -0.02638 0.00311 -0.00015 -0.03018 67 2S -0.00149 -0.66396 0.20086 -0.00219 -0.52996 68 2PX 0.00018 0.05564 -0.11843 -0.00034 -0.05477 69 2PY -0.00026 -0.11401 -0.02259 -0.00031 -0.07388 70 2PZ -0.02710 0.00004 0.00005 -0.03420 0.00009 71 3S 0.00432 1.90497 -0.24294 0.00700 1.53888 72 3PX -0.00109 -0.46490 0.26636 0.00203 0.46686 73 3PY 0.00157 0.69355 0.14083 0.00265 0.55961 74 3PZ 0.10972 -0.00009 -0.00030 0.25691 -0.00077 75 4XX -0.00048 -0.17592 -0.14369 -0.00005 0.06039 76 4YY 0.00067 0.29474 0.00227 0.00031 0.10368 77 4ZZ -0.00068 -0.33418 0.16309 -0.00140 -0.40534 78 4XY -0.00041 -0.13383 -0.01078 0.00039 0.09445 79 4XZ 0.21826 -0.00094 0.00036 -0.38360 0.00153 80 4YZ 0.05756 0.00006 -0.00026 0.25387 -0.00083 81 9 O 1S -0.00006 -0.02638 -0.00311 0.00011 0.03018 82 2S -0.00148 -0.66402 -0.20067 0.00163 0.52993 83 2PX 0.00020 0.05568 0.11842 0.00033 0.05477 84 2PY 0.00023 0.11402 -0.02263 -0.00026 -0.07388 85 2PZ -0.02709 0.00002 -0.00003 0.03421 -0.00009 86 3S 0.00424 1.90505 0.24238 -0.00518 -1.53876 87 3PX -0.00116 -0.46507 -0.26630 -0.00204 -0.46675 88 3PY -0.00145 -0.69351 0.14107 0.00190 0.55956 89 3PZ 0.10966 -0.00001 0.00025 -0.25694 0.00077 90 4XX -0.00044 -0.17591 0.14371 0.00007 -0.06040 91 4YY 0.00066 0.29475 -0.00233 -0.00021 -0.10368 92 4ZZ -0.00072 -0.33420 -0.16299 0.00104 0.40532 93 4XY 0.00040 0.13390 -0.01080 0.00036 0.09444 94 4XZ 0.21836 -0.00109 -0.00042 0.38350 -0.00149 95 4YZ -0.05753 -0.00013 -0.00027 0.25387 -0.00086 76 77 78 79 80 V V V V V Eigenvalues -- 2.52778 2.53169 2.62044 2.69438 2.72691 1 1 C 1S -0.00773 -0.00009 0.03260 -0.00009 -0.04195 2 2S 0.30715 0.00442 -0.19629 0.00014 0.10516 3 2PX 0.27174 0.00372 -0.50644 0.00026 0.33441 4 2PY 0.02245 0.00034 -0.17194 0.00001 -0.25194 5 2PZ -0.00031 0.01878 0.00010 -0.06047 -0.00011 6 3S -0.05418 -0.00110 -1.76171 0.00468 0.87703 7 3PX 0.12743 0.00138 -1.25923 0.00183 0.47198 8 3PY 0.14873 0.00157 -0.72084 0.00181 -0.17501 9 3PZ -0.00011 0.00020 0.00025 0.00545 -0.00009 10 4XX 0.39731 0.00532 -0.04894 0.00026 0.09444 11 4YY -0.31327 -0.00427 -0.01567 0.00015 0.14641 12 4ZZ -0.13285 -0.00174 0.23969 -0.00055 -0.32636 13 4XY -0.06566 -0.00089 -0.19157 -0.00077 -0.25266 14 4XZ -0.00340 0.22224 -0.00004 -0.48186 -0.00012 15 4YZ -0.00046 0.04352 0.00008 -0.42190 0.00017 16 2 C 1S -0.00773 -0.00009 -0.03260 0.00009 -0.04194 17 2S 0.30716 0.00434 0.19627 -0.00016 0.10513 18 2PX 0.27176 0.00371 0.50642 -0.00021 0.33435 19 2PY -0.02243 -0.00038 -0.17197 0.00004 0.25187 20 2PZ -0.00030 0.01878 -0.00006 0.06046 -0.00012 21 3S -0.05442 -0.00062 1.76172 -0.00454 0.87605 22 3PX 0.12741 0.00148 1.25916 -0.00175 0.47165 23 3PY -0.14856 -0.00190 -0.72092 0.00185 0.17538 24 3PZ -0.00004 0.00020 -0.00016 -0.00545 -0.00005 25 4XX 0.39734 0.00530 0.04894 -0.00035 0.09433 26 4YY -0.31334 -0.00424 0.01569 -0.00013 0.14641 27 4ZZ -0.13282 -0.00173 -0.23971 0.00059 -0.32624 28 4XY 0.06557 0.00088 -0.19155 -0.00067 0.25252 29 4XZ -0.00313 0.22224 0.00007 0.48182 -0.00021 30 4YZ 0.00067 -0.04355 0.00008 -0.42195 -0.00002 31 3 C 1S -0.09301 -0.00127 0.00000 0.00000 -0.00090 32 2S 0.23910 0.00316 -0.00002 0.00001 0.18225 33 2PX -0.50499 -0.00682 0.00002 0.00003 0.12391 34 2PY 0.00007 0.00001 -0.01777 -0.00118 -0.00018 35 2PZ -0.00230 0.16098 -0.00001 -0.00001 0.00009 36 3S 2.82860 0.03853 -0.00005 -0.00002 -0.39062 37 3PX -0.88460 -0.01229 0.00001 0.00011 0.62398 38 3PY 0.00007 0.00000 -0.58348 -0.00086 -0.00017 39 3PZ -0.01570 1.14663 0.00002 -0.00004 -0.00005 40 4XX -0.08373 -0.00086 -0.00003 0.00003 0.13364 41 4YY 0.46208 0.00639 0.00003 0.00005 0.11595 42 4ZZ -0.43527 -0.00628 0.00001 -0.00007 -0.32736 43 4XY 0.00002 0.00001 -0.22121 0.00151 0.00020 44 4XZ 0.00602 -0.43662 -0.00001 -0.00001 0.00032 45 4YZ 0.00010 -0.00001 -0.00007 -0.39118 0.00006 46 4 H 1S 0.02870 0.00038 -0.04387 0.00014 -0.03201 47 2S 0.14430 0.00171 -0.60228 0.00038 -0.00466 48 3PX 0.32243 0.00429 -0.19179 -0.00014 -0.20782 49 3PY -0.19851 -0.00263 -0.38072 -0.00021 0.19490 50 3PZ -0.00297 0.21036 -0.00001 -0.51514 0.00009 51 5 H 1S 0.02870 0.00038 0.04386 -0.00015 -0.03204 52 2S 0.14427 0.00179 0.60226 -0.00036 -0.00473 53 3PX 0.32243 0.00432 0.19175 0.00007 -0.20787 54 3PY 0.19845 0.00266 -0.38072 -0.00027 -0.19497 55 3PZ -0.00294 0.21037 0.00006 0.51514 -0.00006 56 6 H 1S -0.05245 0.04147 0.00000 0.00000 0.03461 57 2S -0.25915 0.61220 0.00001 -0.00007 -0.21839 58 3PX 0.18142 -0.48189 0.00001 -0.00005 -0.29036 59 3PY 0.00004 -0.00001 0.35434 -0.24694 0.00002 60 3PZ 0.02044 -0.08742 -0.00001 -0.00008 -0.35424 61 7 H 1S -0.05134 -0.04292 0.00000 0.00000 0.03462 62 2S -0.24265 -0.61913 -0.00002 -0.00002 -0.21818 63 3PX 0.16843 0.48648 0.00002 -0.00005 -0.29070 64 3PY -0.00009 -0.00001 0.35443 0.24655 -0.00005 65 3PZ -0.01789 -0.08733 0.00001 0.00008 0.35421 66 8 O 1S 0.06971 0.00094 0.00355 0.00011 0.03299 67 2S 0.66868 0.00896 -0.47253 0.00119 0.22765 68 2PX 0.09008 0.00117 0.14359 0.00009 -0.03728 69 2PY 0.03434 0.00043 -0.06444 0.00000 -0.06240 70 2PZ -0.00124 0.08999 -0.00001 -0.00666 -0.00002 71 3S -2.41363 -0.03235 1.15208 -0.00424 -0.86228 72 3PX -0.33378 -0.00451 -0.88910 0.00043 0.74470 73 3PY -1.09773 -0.01464 0.46737 -0.00156 0.04532 74 3PZ 0.00581 -0.44198 0.00013 0.01905 -0.00003 75 4XX -0.16881 -0.00228 0.10092 -0.00046 -0.55702 76 4YY -0.11138 -0.00135 0.21856 -0.00029 0.33791 77 4ZZ 0.61809 0.00819 -0.20062 0.00101 0.36734 78 4XY -0.19877 -0.00270 -0.40308 -0.00040 0.17273 79 4XZ 0.00080 -0.07756 -0.00024 -0.27241 0.00013 80 4YZ 0.00684 -0.52473 0.00013 0.03359 0.00006 81 9 O 1S 0.06971 0.00094 -0.00355 -0.00010 0.03297 82 2S 0.66876 0.00899 0.47248 -0.00120 0.22733 83 2PX 0.09006 0.00118 -0.14360 -0.00010 -0.03731 84 2PY -0.03435 -0.00044 -0.06442 0.00003 0.06241 85 2PZ -0.00122 0.08999 0.00000 0.00666 -0.00002 86 3S -2.41386 -0.03242 -1.15194 0.00416 -0.86118 87 3PX -0.33371 -0.00454 0.88917 -0.00034 0.74468 88 3PY 1.09782 0.01470 0.46722 -0.00163 -0.04584 89 3PZ 0.00571 -0.44198 -0.00011 -0.01902 -0.00002 90 4XX -0.16881 -0.00227 -0.10102 0.00034 -0.55695 91 4YY -0.11142 -0.00138 -0.21845 0.00039 0.33806 92 4ZZ 0.61815 0.00820 0.20060 -0.00094 0.36707 93 4XY 0.19881 0.00270 -0.40309 -0.00038 -0.17279 94 4XZ 0.00094 -0.07751 0.00023 0.27242 0.00004 95 4YZ -0.00674 0.52473 0.00011 0.03354 -0.00007 81 82 83 84 85 V V V V V Eigenvalues -- 2.74104 2.81542 2.81994 2.94320 2.99683 1 1 C 1S 0.04201 0.00003 0.01454 -0.01518 -0.08215 2 2S -0.04745 -0.00036 -0.31441 -0.00918 0.58542 3 2PX -0.08450 -0.00029 -0.30477 -0.09359 0.26055 4 2PY 0.07082 -0.00007 0.13246 -0.05761 -0.05805 5 2PZ -0.00011 -0.03738 0.00008 0.00001 -0.00009 6 3S -2.17320 -0.00121 -0.57247 0.04247 1.83070 7 3PX -0.72106 -0.00103 -0.14802 -0.18422 1.10607 8 3PY -0.83277 0.00003 0.33462 -0.14612 -0.00678 9 3PZ 0.00012 0.01536 0.00005 0.00002 -0.00029 10 4XX -0.28080 -0.00010 -0.35467 -0.42176 0.08240 11 4YY 0.02580 -0.00022 0.13618 0.23637 0.25899 12 4ZZ 0.32478 0.00028 0.14122 -0.04486 -0.58175 13 4XY 0.38513 0.00006 0.15635 -0.06096 -0.34395 14 4XZ -0.00069 -0.06170 0.00017 0.00007 -0.00021 15 4YZ -0.00097 -0.43888 0.00017 0.00006 -0.00007 16 2 C 1S -0.04203 -0.00002 0.01453 -0.01518 0.08215 17 2S 0.04755 0.00008 -0.31436 -0.00922 -0.58538 18 2PX 0.08471 0.00006 -0.30473 -0.09361 -0.26052 19 2PY 0.07095 -0.00017 -0.13240 0.05760 -0.05801 20 2PZ 0.00011 0.03738 0.00003 -0.00001 0.00007 21 3S 2.17371 0.00076 -0.57196 0.04239 -1.83064 22 3PX 0.72127 0.00092 -0.14785 -0.18429 -1.10604 23 3PY -0.83268 -0.00023 -0.33481 0.14609 -0.00668 24 3PZ -0.00005 -0.01536 0.00005 0.00001 0.00025 25 4XX 0.28099 -0.00026 -0.35462 -0.42176 -0.08240 26 4YY -0.02581 0.00033 0.13618 0.23635 -0.25896 27 4ZZ -0.32496 -0.00013 0.14115 -0.04483 0.58175 28 4XY 0.38524 -0.00003 -0.15622 0.06101 -0.34396 29 4XZ 0.00071 0.06167 0.00002 0.00004 0.00018 30 4YZ -0.00098 -0.43888 0.00022 -0.00003 -0.00003 31 3 C 1S 0.00001 -0.00002 -0.06686 -0.06228 0.00001 32 2S 0.00002 0.00019 0.50668 0.10094 0.00000 33 2PX 0.00006 -0.00010 -0.29505 0.00303 -0.00002 34 2PY 0.70982 -0.00033 0.00011 0.00005 0.31039 35 2PZ 0.00000 0.00002 -0.00020 -0.00013 0.00001 36 3S -0.00028 0.00043 1.21778 1.31102 -0.00007 37 3PX 0.00015 0.00006 0.09182 -0.32423 0.00003 38 3PY 0.52705 -0.00042 0.00003 0.00007 0.57274 39 3PZ 0.00003 0.00005 -0.00039 -0.00017 -0.00002 40 4XX -0.00005 0.00015 0.35647 -0.66059 0.00000 41 4YY 0.00006 0.00001 0.08279 0.45577 0.00005 42 4ZZ -0.00002 -0.00019 -0.55861 0.25061 -0.00004 43 4XY -0.87236 0.00039 -0.00012 0.00000 -0.56784 44 4XZ -0.00002 0.00003 0.00035 -0.00037 0.00000 45 4YZ -0.00064 0.80342 -0.00030 -0.00001 0.00040 46 4 H 1S -0.05434 0.00000 0.08563 0.00963 -0.05236 47 2S -0.08672 -0.00016 0.14355 -0.18728 -0.02331 48 3PX 0.01234 0.00015 0.04075 -0.21176 -0.33713 49 3PY 0.21398 -0.00013 0.11759 0.18795 -0.02879 50 3PZ -0.00092 -0.25341 0.00012 0.00007 0.00000 51 5 H 1S 0.05431 0.00008 0.08564 0.00963 0.05236 52 2S 0.08671 0.00029 0.14359 -0.18727 0.02331 53 3PX -0.01243 -0.00014 0.04075 -0.21176 0.33714 54 3PY 0.21392 -0.00028 -0.11755 -0.18792 -0.02880 55 3PZ 0.00092 0.25343 -0.00012 0.00004 0.00001 56 6 H 1S 0.00002 -0.00002 -0.06090 -0.13043 0.00002 57 2S 0.00000 -0.00006 -0.23138 -0.16450 0.00001 58 3PX -0.00004 -0.00011 -0.26722 0.44389 -0.00003 59 3PY 0.13972 0.43587 -0.00013 -0.00002 0.12138 60 3PZ -0.00004 -0.00013 -0.33597 0.02158 0.00002 61 7 H 1S 0.00002 -0.00003 -0.06075 -0.13034 0.00002 62 2S -0.00001 -0.00012 -0.23096 -0.16443 0.00003 63 3PX -0.00004 -0.00011 -0.26768 0.44377 -0.00004 64 3PY 0.14017 -0.43625 0.00020 -0.00001 0.12073 65 3PZ 0.00003 0.00014 0.33565 -0.02139 -0.00001 66 8 O 1S -0.05845 0.00002 -0.01010 0.00591 -0.00430 67 2S -0.60578 -0.00020 0.00284 0.16636 0.35579 68 2PX -0.05720 0.00006 0.04742 -0.00850 -0.04157 69 2PY 0.00355 -0.00001 0.05553 0.01903 0.00093 70 2PZ 0.00001 0.01196 -0.00001 0.00000 0.00001 71 3S 2.15657 0.00053 0.16222 -0.50159 -1.04665 72 3PX -0.06050 -0.00123 -0.91110 -0.44795 1.31163 73 3PY 0.87384 -0.00032 -0.29913 -0.09526 0.11171 74 3PZ 0.00034 0.07528 0.00009 -0.00002 -0.00001 75 4XX 0.19573 0.00042 0.42136 -0.15110 -0.62590 76 4YY 0.22133 -0.00053 -0.45740 0.23590 0.42022 77 4ZZ -0.55004 0.00022 0.00709 -0.00441 0.08905 78 4XY 0.33640 -0.00068 -0.57905 -0.55624 0.44012 79 4XZ -0.00036 0.31284 -0.00034 -0.00015 0.00045 80 4YZ 0.00042 0.28838 -0.00010 0.00002 0.00025 81 9 O 1S 0.05847 -0.00003 -0.01008 0.00591 0.00430 82 2S 0.60588 0.00018 0.00299 0.16636 -0.35580 83 2PX 0.05714 -0.00003 0.04743 -0.00848 0.04157 84 2PY 0.00360 -0.00005 -0.05553 -0.01903 0.00095 85 2PZ -0.00001 -0.01196 0.00000 0.00000 0.00000 86 3S -2.15698 -0.00032 0.16165 -0.50163 1.04657 87 3PX 0.06113 0.00051 -0.91102 -0.44812 -1.31155 88 3PY 0.87375 -0.00013 0.29944 0.09536 0.11182 89 3PZ -0.00031 -0.07532 0.00015 -0.00001 -0.00003 90 4XX -0.19602 -0.00007 0.42139 -0.15098 0.62593 91 4YY -0.22115 0.00017 -0.45755 0.23577 -0.42030 92 4ZZ 0.55021 -0.00025 0.00724 -0.00440 -0.08902 93 4XY 0.33618 -0.00020 0.57902 0.55636 0.43999 94 4XZ 0.00032 -0.31283 -0.00008 -0.00014 -0.00038 95 4YZ 0.00038 0.28843 -0.00015 -0.00001 0.00025 86 87 88 89 90 V V V V V Eigenvalues -- 3.14752 3.23181 3.25974 3.39609 3.71794 1 1 C 1S -0.00819 -0.03723 0.05266 0.00001 0.14419 2 2S 0.32232 0.26821 -0.41516 -0.00011 -0.74457 3 2PX -0.19643 -0.30851 0.31035 -0.00014 0.32843 4 2PY 0.57077 -0.23166 0.27453 0.00000 0.27576 5 2PZ 0.00004 0.00004 -0.00006 -0.00161 -0.00007 6 3S -0.83216 0.22152 -0.42319 -0.00018 -1.11774 7 3PX -0.19204 -0.18091 0.10723 -0.00008 0.61350 8 3PY -0.37060 -0.11707 0.13526 0.00003 -0.35688 9 3PZ 0.00007 0.00003 -0.00002 -0.03585 -0.00011 10 4XX -0.81380 -0.04042 -0.14816 -0.00010 0.23955 11 4YY 0.84894 0.08099 0.04947 0.00010 0.31999 12 4ZZ -0.10077 -0.21763 0.30327 0.00006 0.66990 13 4XY 0.06767 0.29137 -0.40906 0.00005 -0.97493 14 4XZ 0.00018 -0.00006 0.00009 -0.05821 0.00007 15 4YZ -0.00002 -0.00004 0.00012 -0.00196 0.00016 16 2 C 1S 0.00818 -0.03723 0.05266 0.00001 -0.14420 17 2S -0.32221 0.26828 -0.41521 -0.00012 0.74463 18 2PX 0.19637 -0.30850 0.31037 -0.00013 -0.32841 19 2PY 0.57084 0.23162 -0.27441 0.00001 0.27581 20 2PZ -0.00006 0.00001 -0.00003 -0.00161 0.00002 21 3S 0.83231 0.22142 -0.42297 -0.00011 1.11778 22 3PX 0.19199 -0.18092 0.10727 -0.00006 -0.61351 23 3PY -0.37056 0.11716 -0.13532 -0.00005 -0.35682 24 3PZ -0.00003 0.00001 0.00000 -0.03585 0.00010 25 4XX 0.81383 -0.04056 -0.14791 -0.00008 -0.23971 26 4YY -0.84894 0.08115 0.04920 0.00008 -0.31988 27 4ZZ 0.10067 -0.21767 0.30327 0.00005 -0.66993 28 4XY 0.06742 -0.29136 0.40909 -0.00005 -0.97493 29 4XZ -0.00014 0.00000 0.00001 -0.05821 0.00001 30 4YZ 0.00004 -0.00002 -0.00002 0.00198 0.00009 31 3 C 1S -0.00001 0.05758 0.08850 0.00002 0.00000 32 2S 0.00003 -0.37696 -0.59759 -0.00022 0.00001 33 2PX 0.00000 -0.59163 -0.27150 -0.00044 0.00001 34 2PY -0.26728 0.00004 -0.00002 -0.00001 0.09642 35 2PZ -0.00001 -0.00034 -0.00018 0.84534 0.00000 36 3S 0.00008 -0.28334 -0.56700 0.00014 -0.00003 37 3PX -0.00002 -0.43288 -0.19485 -0.00042 0.00003 38 3PY -0.26216 0.00001 -0.00003 -0.00002 0.08680 39 3PZ 0.00000 -0.00026 -0.00014 0.72754 0.00002 40 4XX 0.00000 0.02506 0.02913 -0.00070 -0.00001 41 4YY -0.00005 0.74727 0.65897 0.00025 0.00001 42 4ZZ -0.00001 -0.62316 -0.23932 0.00059 0.00001 43 4XY 0.27037 0.00005 0.00007 -0.00003 -0.16264 44 4XZ 0.00000 0.00006 0.00000 1.18602 -0.00001 45 4YZ 0.00028 0.00004 0.00001 -0.00008 0.00004 46 4 H 1S 0.02610 -0.32262 0.43009 -0.00002 0.62512 47 2S -0.06313 -0.31092 0.35318 0.00001 0.42079 48 3PX -0.29111 -0.46064 0.52207 -0.00004 0.53777 49 3PY 0.38532 -0.36352 0.54156 -0.00001 0.55455 50 3PZ 0.00006 0.00008 -0.00007 -0.00602 -0.00010 51 5 H 1S -0.02622 -0.32262 0.43007 -0.00002 -0.62513 52 2S 0.06301 -0.31094 0.35317 0.00000 -0.42080 53 3PX 0.29098 -0.46065 0.52206 -0.00004 -0.53771 54 3PY 0.38544 0.36352 -0.54151 0.00001 0.55462 55 3PZ -0.00006 0.00004 -0.00002 -0.00602 0.00000 56 6 H 1S -0.00001 0.38629 0.26972 0.67309 0.00000 57 2S -0.00002 0.34412 0.28617 0.53005 0.00001 58 3PX 0.00002 -0.41364 -0.29135 -0.56483 0.00000 59 3PY 0.01500 0.00001 0.00001 0.00001 0.03365 60 3PZ -0.00002 0.58921 0.43140 0.80472 -0.00001 61 7 H 1S -0.00001 0.38649 0.26984 -0.67290 0.00000 62 2S -0.00002 0.34429 0.28624 -0.52990 -0.00001 63 3PX 0.00001 -0.41343 -0.29116 0.56412 0.00000 64 3PY 0.01486 0.00003 0.00003 -0.00004 0.03355 65 3PZ 0.00001 -0.58978 -0.43176 0.80482 0.00000 66 8 O 1S -0.02345 -0.00252 0.04629 0.00002 0.05984 67 2S 0.03775 0.06270 -0.17325 -0.00006 0.01270 68 2PX -0.10481 -0.05995 0.00255 -0.00001 0.05401 69 2PY -0.00574 -0.04432 -0.06807 -0.00001 -0.00813 70 2PZ 0.00002 -0.00001 -0.00003 0.00258 -0.00001 71 3S 0.22324 -0.13853 -0.08271 -0.00003 -0.65567 72 3PX -0.42978 -0.19217 -0.08857 -0.00021 0.40069 73 3PY 0.12809 -0.11175 0.07077 -0.00002 0.08498 74 3PZ 0.00002 0.00000 0.00003 -0.04532 -0.00005 75 4XX 0.07959 -0.04940 0.01493 0.00013 -0.14063 76 4YY -0.10408 -0.12546 0.23436 0.00001 0.40845 77 4ZZ -0.08071 0.07437 0.11980 0.00003 0.20899 78 4XY -0.53286 -0.23395 -0.13042 -0.00017 0.03471 79 4XZ -0.00005 -0.00011 -0.00006 -0.05377 0.00013 80 4YZ 0.00008 -0.00005 0.00000 0.09267 0.00006 81 9 O 1S 0.02344 -0.00253 0.04630 0.00001 -0.05985 82 2S -0.03768 0.06268 -0.17326 -0.00005 -0.01272 83 2PX 0.10480 -0.05997 0.00257 0.00000 -0.05401 84 2PY -0.00577 0.04434 0.06807 0.00001 -0.00812 85 2PZ -0.00002 -0.00001 -0.00002 0.00258 0.00001 86 3S -0.22332 -0.13845 -0.08276 -0.00002 0.65571 87 3PX 0.42983 -0.19215 -0.08844 -0.00020 -0.40067 88 3PY 0.12808 0.11172 -0.07074 0.00004 0.08499 89 3PZ -0.00001 0.00000 0.00003 -0.04531 0.00001 90 4XX -0.07968 -0.04941 0.01491 0.00011 0.14062 91 4YY 0.10413 -0.12548 0.23438 -0.00001 -0.40846 92 4ZZ 0.08072 0.07435 0.11982 0.00001 -0.20901 93 4XY -0.53284 0.23398 0.13031 0.00017 0.03466 94 4XZ 0.00005 -0.00010 -0.00006 -0.05376 -0.00010 95 4YZ 0.00006 0.00007 -0.00001 -0.09269 0.00007 91 92 93 94 95 V V V V V Eigenvalues -- 3.94752 4.06278 4.25140 4.43804 4.60842 1 1 C 1S 0.12509 -0.03309 -0.29029 -0.07730 -0.30472 2 2S -0.84596 0.11632 1.84947 0.65294 1.80552 3 2PX 0.05752 0.01145 -0.01231 -0.00467 0.00348 4 2PY -0.02882 0.03363 0.24269 0.11736 -0.18911 5 2PZ -0.00004 -0.00001 -0.00002 0.00000 0.00002 6 3S -0.89989 3.17864 0.09796 0.07718 0.75585 7 3PX -0.34226 2.02786 -0.11511 -0.19680 -0.45344 8 3PY 0.08071 0.88477 0.19728 -0.17433 0.27677 9 3PZ 0.00012 -0.00038 0.00008 0.00001 0.00008 10 4XX 0.55750 -0.08600 -1.30143 -0.47923 -1.53092 11 4YY 0.46527 0.05918 -1.16747 -0.37056 -1.88799 12 4ZZ 0.55310 -0.21878 -1.03409 -0.27621 -0.97132 13 4XY -0.15624 0.20150 -0.15367 -0.06812 -0.41010 14 4XZ -0.00001 -0.00003 0.00007 0.00002 0.00013 15 4YZ 0.00006 -0.00002 0.00006 0.00001 0.00007 16 2 C 1S 0.12508 0.03308 -0.29029 -0.07730 0.30472 17 2S -0.84591 -0.11627 1.84945 0.65296 -1.80556 18 2PX 0.05751 -0.01144 -0.01231 -0.00468 -0.00350 19 2PY 0.02882 0.03362 -0.24269 -0.11735 -0.18910 20 2PZ -0.00003 0.00001 0.00000 0.00000 -0.00002 21 3S -0.89978 -3.17857 0.09814 0.07709 -0.75588 22 3PX -0.34221 -2.02776 -0.11496 -0.19682 0.45343 23 3PY -0.08071 0.88493 -0.19734 0.17439 0.27673 24 3PZ 0.00009 0.00025 0.00007 0.00000 -0.00008 25 4XX 0.55749 0.08600 -1.30138 -0.47923 1.53086 26 4YY 0.46520 -0.05924 -1.16749 -0.37059 1.88807 27 4ZZ 0.55308 0.21876 -1.03408 -0.27621 0.97133 28 4XY 0.15622 0.20150 0.15370 0.06814 -0.41008 29 4XZ 0.00000 -0.00001 0.00004 0.00001 -0.00006 30 4YZ -0.00004 0.00000 -0.00002 0.00000 0.00000 31 3 C 1S -0.06235 0.00000 0.14014 -0.45103 0.00000 32 2S 0.57832 -0.00003 -0.50509 2.69582 0.00002 33 2PX 0.05761 -0.00001 0.10050 0.02827 0.00000 34 2PY 0.00000 -0.08580 0.00000 -0.00001 0.03491 35 2PZ 0.00000 0.00000 0.00006 0.00002 0.00000 36 3S -2.11489 -0.00012 -2.17179 1.38943 -0.00002 37 3PX 0.60260 0.00002 0.72005 0.09335 0.00000 38 3PY -0.00003 -0.56595 -0.00002 -0.00002 -0.14831 39 3PZ 0.00055 -0.00007 0.00004 0.00018 -0.00001 40 4XX -0.35070 0.00002 0.39918 -2.00772 -0.00002 41 4YY -0.08908 0.00004 0.53963 -1.86159 -0.00001 42 4ZZ -0.44525 0.00002 0.49572 -2.04340 -0.00002 43 4XY 0.00001 -0.06962 0.00000 0.00002 -0.04121 44 4XZ 0.00007 -0.00001 0.00004 0.00005 0.00000 45 4YZ 0.00001 -0.00011 0.00000 0.00001 0.00000 46 4 H 1S 0.03898 -0.05968 0.36107 0.09636 0.49954 47 2S 0.06755 0.51023 -0.05959 -0.15212 -0.18854 48 3PX 0.04004 -0.17454 0.25030 0.09107 0.47075 49 3PY 0.00698 -0.00251 0.16510 0.07440 0.28935 50 3PZ -0.00001 0.00003 -0.00005 -0.00002 -0.00008 51 5 H 1S 0.03898 0.05970 0.36108 0.09637 -0.49956 52 2S 0.06757 -0.51023 -0.05954 -0.15213 0.18854 53 3PX 0.04004 0.17455 0.25029 0.09107 -0.47073 54 3PY -0.00698 -0.00254 -0.16514 -0.07442 0.28939 55 3PZ 0.00000 -0.00004 -0.00001 -0.00001 0.00002 56 6 H 1S 0.26277 -0.00001 0.05598 0.30465 0.00000 57 2S 0.10616 -0.00003 0.15128 -0.32863 -0.00001 58 3PX -0.08782 0.00001 -0.04088 -0.18590 0.00000 59 3PY 0.00000 -0.01517 0.00000 0.00001 0.01929 60 3PZ 0.09303 -0.00001 -0.06727 0.28594 0.00000 61 7 H 1S 0.26264 0.00001 0.05601 0.30457 0.00001 62 2S 0.10584 0.00004 0.15135 -0.32879 0.00000 63 3PX -0.08767 -0.00002 -0.04090 -0.18565 0.00000 64 3PY 0.00001 -0.01516 0.00000 0.00002 0.01931 65 3PZ -0.09306 0.00000 0.06732 -0.28603 0.00000 66 8 O 1S -0.35802 0.42043 -0.18447 0.00764 -0.02298 67 2S -0.27093 0.53117 -0.30164 -0.18514 -0.22728 68 2PX 0.06882 -0.08351 -0.02853 0.01567 0.00059 69 2PY -0.15602 0.19576 -0.07342 0.02121 0.01116 70 2PZ -0.00004 0.00007 -0.00003 0.00001 0.00001 71 3S 4.12829 -5.47612 2.57178 0.11448 0.62172 72 3PX 0.00973 0.67308 -0.19465 0.00090 -0.47009 73 3PY 0.80275 -0.89426 0.56844 0.35640 0.21966 74 3PZ 0.00012 -0.00035 0.00024 0.00008 0.00009 75 4XX -1.26120 1.27417 -0.40865 0.15355 0.16051 76 4YY -1.09025 1.29953 -0.59010 0.29297 0.03970 77 4ZZ -1.22073 1.53941 -0.68461 -0.08067 -0.19883 78 4XY 0.10621 0.08013 -0.08867 0.16114 -0.17686 79 4XZ -0.00002 0.00000 -0.00009 0.00001 -0.00009 80 4YZ 0.00004 -0.00008 0.00008 0.00013 0.00005 81 9 O 1S -0.35802 -0.42044 -0.18445 0.00763 0.02297 82 2S -0.27092 -0.53117 -0.30162 -0.18516 0.22726 83 2PX 0.06882 0.08351 -0.02853 0.01569 -0.00059 84 2PY 0.15601 0.19576 0.07342 -0.02122 0.01116 85 2PZ -0.00003 -0.00006 -0.00003 0.00001 -0.00001 86 3S 4.12823 5.47622 2.57150 0.11461 -0.62157 87 3PX 0.00969 -0.67312 -0.19463 0.00088 0.47009 88 3PY -0.80275 -0.89422 -0.56837 -0.35644 0.21959 89 3PZ 0.00010 0.00031 0.00021 0.00007 -0.00006 90 4XX -1.26119 -1.27419 -0.40860 0.15350 -0.16056 91 4YY -1.09022 -1.29958 -0.59006 0.29298 -0.03969 92 4ZZ -1.22071 -1.53945 -0.68453 -0.08071 0.19879 93 4XY -0.10619 0.08013 0.08865 -0.16114 -0.17685 94 4XZ -0.00002 0.00001 -0.00007 0.00001 0.00008 95 4YZ -0.00004 -0.00007 -0.00008 -0.00011 0.00005 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05199 2 2S -0.06643 0.33598 3 2PX 0.01695 -0.02805 0.33976 4 2PY -0.01039 0.01822 0.04292 0.42970 5 2PZ 0.00000 0.00000 0.00001 -0.00001 0.39554 6 3S -0.13978 0.23983 -0.06821 0.00846 0.00003 7 3PX 0.02215 -0.04367 0.07629 0.01396 0.00005 8 3PY -0.00594 0.00398 0.01554 0.09664 0.00001 9 3PZ -0.00001 0.00001 0.00004 -0.00001 0.26272 10 4XX -0.01559 -0.00494 0.01781 -0.01883 0.00000 11 4YY -0.01692 -0.00264 -0.00829 0.01170 0.00000 12 4ZZ -0.01086 -0.01795 -0.00322 0.00107 0.00000 13 4XY -0.00139 0.00343 -0.01769 -0.00117 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00206 15 4YZ 0.00000 0.00000 0.00001 0.00000 0.01575 16 2 C 1S 0.02198 -0.04451 0.00113 -0.08956 0.00000 17 2S -0.04451 0.08187 -0.00172 0.18106 0.00000 18 2PX 0.00114 -0.00174 0.04378 -0.01401 0.00004 19 2PY 0.08956 -0.18106 0.01398 -0.31209 0.00002 20 2PZ 0.00000 0.00000 0.00005 0.00001 0.33362 21 3S -0.00684 0.02897 0.01170 0.14427 0.00000 22 3PX -0.00750 0.01551 0.03392 -0.02485 0.00003 23 3PY 0.00848 -0.02554 0.00247 -0.07076 0.00002 24 3PZ 0.00000 0.00000 0.00003 0.00001 0.21679 25 4XX 0.00481 -0.01130 -0.00062 -0.01770 0.00000 26 4YY -0.00616 0.01143 0.00202 0.00562 0.00000 27 4ZZ 0.00222 -0.00465 -0.00050 -0.00678 0.00000 28 4XY -0.00044 0.00153 -0.00986 -0.00361 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00535 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.02072 31 3 C 1S -0.00341 0.00683 0.00845 0.00845 0.00000 32 2S 0.00789 -0.01938 -0.02134 -0.02914 -0.00002 33 2PX -0.01515 0.03719 0.03641 0.02177 -0.00001 34 2PY -0.00244 0.00510 0.04928 -0.01991 -0.00002 35 2PZ 0.00000 0.00000 0.00000 0.00001 -0.01951 36 3S 0.01224 -0.01528 -0.03099 -0.04318 -0.00001 37 3PX -0.01177 0.01961 0.02140 0.01750 -0.00005 38 3PY -0.00140 0.00471 0.04382 -0.00113 -0.00002 39 3PZ 0.00000 0.00000 0.00001 0.00001 -0.02426 40 4XX -0.00140 0.00357 0.01245 -0.00200 0.00000 41 4YY 0.00229 -0.00503 -0.01136 0.00499 0.00000 42 4ZZ -0.00107 0.00255 0.00374 -0.00206 0.00000 43 4XY -0.00078 0.00174 0.00372 0.00180 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00043 45 4YZ 0.00000 0.00000 -0.00001 0.00000 -0.00663 46 4 H 1S -0.07013 0.13907 -0.18454 -0.18391 0.00003 47 2S -0.02308 0.05232 -0.14847 -0.16004 0.00003 48 3PX -0.00461 0.00809 -0.00308 -0.00796 0.00000 49 3PY -0.00391 0.00765 -0.00715 -0.00073 0.00000 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.01014 51 5 H 1S 0.01720 -0.03855 0.00433 -0.04552 0.00000 52 2S 0.01870 -0.03977 0.02173 -0.07940 0.00000 53 3PX 0.00073 -0.00124 -0.00050 -0.00135 0.00000 54 3PY 0.00083 -0.00169 0.00146 -0.00410 0.00000 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00875 56 6 H 1S -0.00404 0.00967 0.01742 -0.00628 -0.00517 57 2S -0.00412 0.01035 0.02248 0.00140 -0.03072 58 3PX 0.00007 0.00031 0.00087 0.00028 -0.00066 59 3PY -0.00005 0.00002 0.00078 -0.00021 0.00067 60 3PZ 0.00003 0.00012 0.00018 0.00006 -0.00023 61 7 H 1S -0.00403 0.00965 0.01739 -0.00627 0.00517 62 2S -0.00411 0.01031 0.02243 0.00140 0.03079 63 3PX 0.00007 0.00031 0.00087 0.00028 0.00066 64 3PY -0.00005 0.00002 0.00078 -0.00021 -0.00067 65 3PZ -0.00003 -0.00012 -0.00018 -0.00006 -0.00023 66 8 O 1S 0.00639 -0.00706 -0.03617 0.00999 0.00001 67 2S -0.00852 0.00769 0.08415 -0.03303 -0.00002 68 2PX 0.06649 -0.14058 -0.30600 0.13793 0.00006 69 2PY -0.02664 0.05736 0.12361 -0.04380 -0.00005 70 2PZ -0.00002 0.00004 0.00009 -0.00003 0.05868 71 3S -0.00296 -0.01295 0.06738 0.02961 -0.00005 72 3PX 0.03589 -0.07231 -0.16426 0.07609 0.00002 73 3PY -0.02289 0.04518 0.08587 -0.03125 -0.00005 74 3PZ -0.00001 0.00003 0.00006 -0.00002 0.00499 75 4XX -0.00558 0.00943 0.00079 -0.00895 0.00000 76 4YY -0.00033 0.00088 0.00675 -0.00026 0.00000 77 4ZZ 0.00387 -0.00552 -0.00429 -0.00240 0.00001 78 4XY 0.00611 -0.01152 -0.01664 -0.00398 0.00000 79 4XZ 0.00000 -0.00001 -0.00001 0.00000 -0.01093 80 4YZ 0.00000 0.00000 0.00001 0.00000 0.00707 81 9 O 1S -0.00193 0.00447 0.01006 0.00247 0.00000 82 2S 0.00767 -0.01488 -0.02205 -0.01963 0.00001 83 2PX -0.00761 0.01701 -0.01652 0.05824 -0.00001 84 2PY -0.02379 0.05805 0.02886 0.05221 -0.00002 85 2PZ 0.00000 0.00000 -0.00003 -0.00001 -0.16123 86 3S -0.00193 -0.00291 -0.06642 0.02717 -0.00001 87 3PX -0.00599 0.01110 -0.00633 0.03729 -0.00001 88 3PY -0.01473 0.03944 0.02554 0.03195 -0.00001 89 3PZ 0.00000 0.00001 -0.00003 0.00000 -0.14956 90 4XX 0.00068 -0.00031 0.00235 -0.00199 0.00000 91 4YY 0.00132 -0.00245 0.00058 -0.00212 0.00000 92 4ZZ 0.00092 -0.00092 0.00093 -0.00442 0.00000 93 4XY -0.00129 0.00302 0.00189 0.00748 0.00000 94 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00713 95 4YZ 0.00000 0.00000 0.00000 0.00000 0.00193 6 7 8 9 10 6 3S 0.21267 7 3PX -0.04079 0.03172 8 3PY 0.01235 0.00055 0.03010 9 3PZ 0.00002 0.00004 0.00001 0.17740 10 4XX -0.00654 0.00188 -0.00280 0.00000 0.00282 11 4YY -0.00050 0.00039 0.00128 0.00000 -0.00129 12 4ZZ -0.01055 0.00131 0.00047 0.00000 -0.00005 13 4XY 0.00699 -0.00390 0.00135 0.00000 -0.00072 14 4XZ 0.00000 0.00000 0.00000 0.00019 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.01072 0.00000 16 2 C 1S -0.00684 -0.00750 -0.00848 0.00000 0.00481 17 2S 0.02897 0.01551 0.02554 0.00000 -0.01130 18 2PX 0.01169 0.03393 -0.00248 0.00002 -0.00062 19 2PY -0.14427 0.02484 -0.07077 0.00001 0.01770 20 2PZ 0.00002 0.00004 0.00001 0.21679 0.00000 21 3S -0.02116 0.01520 0.00956 0.00000 -0.00908 22 3PX 0.01519 0.00418 -0.00095 0.00002 0.00300 23 3PY -0.00956 0.00095 -0.00913 0.00001 0.00447 24 3PZ 0.00001 0.00003 0.00001 0.14334 0.00000 25 4XX -0.00907 0.00300 -0.00447 0.00000 0.00086 26 4YY 0.00908 -0.00256 0.00214 0.00000 -0.00004 27 4ZZ -0.00213 -0.00110 -0.00108 0.00000 0.00039 28 4XY 0.00697 -0.00203 0.00050 0.00000 -0.00061 29 4XZ 0.00000 0.00000 0.00000 -0.00531 0.00000 30 4YZ 0.00000 0.00000 0.00000 -0.01441 0.00000 31 3 C 1S 0.00832 0.00549 0.00580 0.00000 -0.00098 32 2S -0.01760 -0.00671 -0.01097 -0.00001 0.00315 33 2PX 0.06330 0.02075 -0.00659 0.00000 -0.01031 34 2PY -0.01793 0.03898 -0.02955 -0.00001 -0.00333 35 2PZ 0.00000 0.00000 0.00001 -0.01262 0.00000 36 3S -0.00619 -0.00257 -0.01420 -0.00001 0.00025 37 3PX 0.02388 0.00722 -0.00023 -0.00003 -0.00298 38 3PY -0.00599 0.01072 -0.00333 -0.00001 0.00177 39 3PZ 0.00000 0.00000 0.00000 -0.02158 0.00000 40 4XX -0.00029 0.00347 -0.00009 0.00000 0.00088 41 4YY -0.00397 -0.00469 0.00178 0.00000 -0.00010 42 4ZZ 0.00388 0.00216 -0.00100 0.00000 -0.00051 43 4XY 0.00118 -0.00385 0.00313 0.00000 0.00108 44 4XZ 0.00000 0.00000 0.00000 0.00243 0.00000 45 4YZ 0.00000 0.00000 0.00000 -0.00492 0.00000 46 4 H 1S 0.12554 -0.05823 -0.04148 0.00001 -0.00155 47 2S 0.05604 -0.03807 -0.03568 0.00001 -0.00007 48 3PX 0.00598 -0.00174 -0.00198 0.00000 0.00017 49 3PY 0.00627 -0.00238 -0.00046 0.00000 -0.00044 50 3PZ 0.00000 0.00000 0.00000 0.00684 0.00000 51 5 H 1S -0.05942 0.00600 -0.01816 0.00000 0.00423 52 2S -0.05491 0.00486 -0.02092 0.00001 0.00754 53 3PX -0.00162 0.00056 -0.00059 0.00000 0.00002 54 3PY -0.00068 0.00053 -0.00074 0.00000 0.00025 55 3PZ 0.00000 0.00000 0.00000 0.00581 0.00000 56 6 H 1S 0.01615 0.00866 -0.00676 -0.00903 -0.00173 57 2S 0.01456 0.00889 -0.00304 -0.03227 -0.00156 58 3PX 0.00045 0.00039 0.00010 -0.00045 -0.00008 59 3PY -0.00033 0.00052 -0.00038 0.00049 -0.00003 60 3PZ 0.00053 0.00013 -0.00028 -0.00020 -0.00008 61 7 H 1S 0.01613 0.00865 -0.00675 0.00904 -0.00173 62 2S 0.01453 0.00889 -0.00302 0.03233 -0.00157 63 3PX 0.00045 0.00039 0.00010 0.00045 -0.00008 64 3PY -0.00033 0.00052 -0.00038 -0.00050 -0.00003 65 3PZ -0.00053 -0.00013 0.00028 -0.00020 0.00008 66 8 O 1S 0.02858 0.00795 0.01269 0.00000 -0.00598 67 2S -0.07827 -0.02297 -0.02718 0.00000 0.01461 68 2PX -0.06884 -0.06831 0.03337 0.00000 -0.01758 69 2PY 0.05229 -0.01699 0.04593 -0.00002 0.02369 70 2PZ 0.00003 0.00003 -0.00002 0.01360 0.00001 71 3S -0.10149 -0.02904 -0.02135 -0.00002 0.01034 72 3PX -0.03536 -0.03551 0.01646 -0.00001 -0.01016 73 3PY 0.04156 -0.01068 0.02945 -0.00002 0.01543 74 3PZ 0.00002 0.00002 -0.00001 -0.01485 0.00001 75 4XX 0.00721 -0.00056 -0.00264 0.00000 0.00014 76 4YY 0.00068 -0.00020 0.00295 0.00000 0.00130 77 4ZZ -0.00177 0.00100 -0.00065 0.00000 -0.00050 78 4XY -0.00701 -0.00307 -0.00159 0.00000 -0.00054 79 4XZ 0.00000 0.00000 0.00000 -0.00678 0.00000 80 4YZ 0.00000 0.00000 0.00000 0.00366 0.00000 81 9 O 1S -0.02080 -0.00002 -0.00829 0.00000 -0.00003 82 2S 0.04318 0.00485 0.01593 0.00000 0.00034 83 2PX 0.01168 -0.03383 0.01586 0.00000 0.00034 84 2PY 0.12376 -0.04230 0.05688 -0.00001 0.00115 85 2PZ -0.00001 -0.00004 -0.00002 -0.14949 0.00000 86 3S 0.07718 -0.01493 0.03479 -0.00001 -0.00387 87 3PX 0.00939 -0.02016 0.01165 -0.00001 0.00035 88 3PY 0.08093 -0.02681 0.03757 0.00000 0.00155 89 3PZ -0.00001 -0.00004 -0.00002 -0.12947 0.00000 90 4XX -0.00002 0.00162 -0.00086 0.00000 -0.00008 91 4YY -0.00721 0.00210 -0.00259 0.00000 0.00029 92 4ZZ -0.00066 -0.00065 -0.00089 0.00000 0.00025 93 4XY 0.00095 0.00220 0.00105 0.00000 -0.00055 94 4XZ 0.00000 0.00000 0.00000 -0.00396 0.00000 95 4YZ 0.00000 0.00000 0.00000 0.00301 0.00000 11 12 13 14 15 11 4YY 0.00119 12 4ZZ 0.00043 0.00118 13 4XY 0.00021 0.00012 0.00235 14 4XZ 0.00000 0.00000 0.00000 0.00126 15 4YZ 0.00000 0.00000 0.00000 -0.00069 0.00124 16 2 C 1S -0.00616 0.00222 0.00044 0.00000 0.00000 17 2S 0.01143 -0.00465 -0.00153 0.00000 0.00000 18 2PX 0.00202 -0.00050 0.00986 0.00000 0.00000 19 2PY -0.00562 0.00678 -0.00361 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 -0.00535 0.02072 21 3S 0.00908 -0.00213 -0.00697 0.00000 0.00000 22 3PX -0.00256 -0.00110 0.00203 0.00000 0.00000 23 3PY -0.00214 0.00108 0.00050 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 -0.00530 0.01441 25 4XX -0.00004 0.00039 0.00061 0.00000 0.00000 26 4YY -0.00033 -0.00052 -0.00028 0.00000 0.00000 27 4ZZ -0.00052 0.00030 -0.00013 0.00000 0.00000 28 4XY 0.00028 0.00013 0.00102 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00037 -0.00010 30 4YZ 0.00000 0.00000 0.00000 0.00010 -0.00084 31 3 C 1S 0.00097 -0.00067 -0.00232 0.00000 0.00000 32 2S -0.00230 0.00106 0.00545 0.00000 0.00000 33 2PX 0.00412 -0.00030 -0.00874 0.00000 0.00000 34 2PY 0.00299 -0.00152 -0.01204 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 -0.00011 0.00058 36 3S -0.00147 0.00148 0.00540 0.00000 0.00000 37 3PX 0.00143 -0.00069 -0.00349 0.00000 0.00000 38 3PY -0.00107 -0.00093 -0.00528 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00316 -0.00192 40 4XX -0.00032 -0.00044 0.00015 0.00000 0.00000 41 4YY 0.00011 0.00033 0.00000 0.00000 0.00000 42 4ZZ 0.00019 -0.00006 -0.00048 0.00000 0.00000 43 4XY -0.00083 -0.00010 0.00043 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 -0.00118 0.00055 45 4YZ 0.00000 0.00000 0.00000 -0.00079 0.00053 46 4 H 1S -0.00195 -0.00583 0.01224 0.00000 0.00000 47 2S -0.00125 -0.00176 0.01120 0.00000 0.00000 48 3PX -0.00021 -0.00043 0.00011 0.00000 0.00000 49 3PY 0.00014 -0.00031 0.00032 0.00000 0.00000 50 3PZ 0.00000 0.00000 0.00000 -0.00002 0.00044 51 5 H 1S 0.00085 0.00063 -0.00717 0.00000 0.00000 52 2S -0.00252 0.00059 -0.00580 0.00000 0.00000 53 3PX 0.00018 0.00002 -0.00011 0.00000 0.00000 54 3PY -0.00021 0.00007 0.00018 0.00000 0.00000 55 3PZ 0.00000 0.00000 0.00000 -0.00019 0.00055 56 6 H 1S 0.00033 -0.00014 -0.00100 0.00315 -0.00223 57 2S 0.00057 -0.00037 -0.00200 0.00677 -0.00479 58 3PX 0.00004 -0.00001 -0.00011 0.00001 -0.00001 59 3PY 0.00003 -0.00002 -0.00017 0.00008 -0.00005 60 3PZ 0.00001 0.00002 -0.00002 0.00003 -0.00003 61 7 H 1S 0.00033 -0.00013 -0.00100 -0.00315 0.00223 62 2S 0.00057 -0.00036 -0.00200 -0.00678 0.00480 63 3PX 0.00004 -0.00001 -0.00011 -0.00001 0.00001 64 3PY 0.00003 -0.00002 -0.00017 -0.00008 0.00005 65 3PZ -0.00001 -0.00002 0.00002 0.00003 -0.00003 66 8 O 1S 0.00237 0.00229 0.00713 0.00000 0.00000 67 2S -0.00516 -0.00461 -0.01612 -0.00001 0.00000 68 2PX 0.01087 0.01212 0.01979 0.00001 -0.00001 69 2PY -0.01684 -0.00445 0.01459 -0.00001 0.00000 70 2PZ 0.00000 -0.00001 -0.00001 0.03209 -0.01861 71 3S -0.00198 -0.00327 -0.02203 -0.00001 0.00001 72 3PX 0.00640 0.00627 0.00943 0.00001 0.00000 73 3PY -0.01114 -0.00330 0.00842 -0.00001 0.00000 74 3PZ 0.00000 -0.00001 -0.00001 0.02304 -0.01509 75 4XX -0.00019 -0.00053 -0.00032 0.00000 0.00000 76 4YY -0.00086 -0.00014 0.00116 0.00000 0.00000 77 4ZZ 0.00028 0.00039 0.00017 0.00000 0.00000 78 4XY 0.00041 0.00078 0.00069 0.00000 0.00000 79 4XZ 0.00000 0.00000 0.00000 -0.00050 -0.00015 80 4YZ 0.00000 0.00000 0.00000 0.00127 -0.00050 81 9 O 1S -0.00147 -0.00032 -0.00060 0.00000 0.00000 82 2S 0.00229 0.00072 0.00089 0.00000 0.00000 83 2PX -0.00493 0.00000 -0.01074 0.00000 0.00000 84 2PY -0.00634 -0.00034 -0.00541 0.00000 0.00000 85 2PZ 0.00000 0.00000 0.00000 0.00578 -0.00096 86 3S 0.00362 0.00143 0.00125 0.00000 0.00000 87 3PX -0.00271 -0.00008 -0.00621 0.00000 0.00000 88 3PY -0.00478 -0.00042 -0.00351 0.00000 0.00000 89 3PZ 0.00000 0.00000 0.00000 0.00454 -0.00269 90 4XX 0.00024 -0.00003 -0.00038 0.00000 0.00000 91 4YY 0.00008 -0.00006 0.00055 0.00000 0.00000 92 4ZZ -0.00031 0.00006 -0.00024 0.00000 0.00000 93 4XY 0.00056 -0.00019 0.00055 0.00000 0.00000 94 4XZ 0.00000 0.00000 0.00000 -0.00005 -0.00046 95 4YZ 0.00000 0.00000 0.00000 -0.00020 -0.00023 16 17 18 19 20 16 2 C 1S 2.05199 17 2S -0.06643 0.33598 18 2PX 0.01695 -0.02806 0.33975 19 2PY 0.01039 -0.01822 -0.04291 0.42970 20 2PZ 0.00000 0.00000 0.00002 0.00001 0.39555 21 3S -0.13979 0.23983 -0.06821 -0.00845 0.00002 22 3PX 0.02215 -0.04367 0.07628 -0.01396 0.00004 23 3PY 0.00593 -0.00397 -0.01554 0.09664 0.00002 24 3PZ 0.00000 0.00000 0.00003 0.00002 0.26273 25 4XX -0.01559 -0.00494 0.01781 0.01882 0.00000 26 4YY -0.01692 -0.00264 -0.00829 -0.01170 0.00000 27 4ZZ -0.01086 -0.01795 -0.00322 -0.00107 0.00000 28 4XY 0.00139 -0.00343 0.01769 -0.00117 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00206 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.01575 31 3 C 1S -0.00341 0.00683 0.00845 -0.00845 0.00000 32 2S 0.00789 -0.01938 -0.02134 0.02914 -0.00002 33 2PX -0.01515 0.03719 0.03640 -0.02178 0.00000 34 2PY 0.00244 -0.00510 -0.04929 -0.01991 0.00003 35 2PZ 0.00000 0.00000 0.00000 -0.00001 -0.01951 36 3S 0.01225 -0.01528 -0.03099 0.04319 -0.00001 37 3PX -0.01177 0.01961 0.02139 -0.01750 -0.00005 38 3PY 0.00140 -0.00471 -0.04382 -0.00113 0.00002 39 3PZ 0.00000 0.00000 0.00001 -0.00002 -0.02426 40 4XX -0.00140 0.00357 0.01245 0.00200 0.00000 41 4YY 0.00229 -0.00503 -0.01136 -0.00499 0.00000 42 4ZZ -0.00107 0.00255 0.00374 0.00206 0.00000 43 4XY 0.00078 -0.00174 -0.00373 0.00180 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00043 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00663 46 4 H 1S 0.01720 -0.03856 0.00433 0.04552 0.00000 47 2S 0.01870 -0.03978 0.02174 0.07939 0.00000 48 3PX 0.00073 -0.00124 -0.00050 0.00135 0.00000 49 3PY -0.00083 0.00169 -0.00146 -0.00410 0.00000 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00875 51 5 H 1S -0.07013 0.13907 -0.18453 0.18393 0.00001 52 2S -0.02308 0.05233 -0.14846 0.16005 0.00002 53 3PX -0.00461 0.00809 -0.00308 0.00796 0.00000 54 3PY 0.00392 -0.00765 0.00715 -0.00073 0.00000 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.01014 56 6 H 1S -0.00404 0.00967 0.01742 0.00627 -0.00517 57 2S -0.00412 0.01035 0.02248 -0.00141 -0.03072 58 3PX 0.00007 0.00031 0.00087 -0.00028 -0.00066 59 3PY 0.00005 -0.00002 -0.00078 -0.00021 -0.00067 60 3PZ 0.00003 0.00012 0.00018 -0.00006 -0.00023 61 7 H 1S -0.00403 0.00965 0.01739 0.00627 0.00517 62 2S -0.00411 0.01031 0.02243 -0.00140 0.03079 63 3PX 0.00007 0.00031 0.00087 -0.00028 0.00066 64 3PY 0.00005 -0.00002 -0.00078 -0.00021 0.00067 65 3PZ -0.00003 -0.00012 -0.00018 0.00006 -0.00023 66 8 O 1S -0.00193 0.00447 0.01006 -0.00247 0.00000 67 2S 0.00767 -0.01488 -0.02205 0.01963 0.00001 68 2PX -0.00760 0.01700 -0.01653 -0.05823 -0.00001 69 2PY 0.02379 -0.05806 -0.02886 0.05222 0.00002 70 2PZ 0.00000 0.00001 -0.00002 -0.00001 -0.16123 71 3S -0.00193 -0.00291 -0.06642 -0.02717 0.00001 72 3PX -0.00599 0.01110 -0.00634 -0.03728 -0.00002 73 3PY 0.01473 -0.03944 -0.02554 0.03195 0.00001 74 3PZ 0.00000 0.00001 -0.00003 -0.00001 -0.14957 75 4XX 0.00068 -0.00032 0.00235 0.00199 0.00000 76 4YY 0.00132 -0.00245 0.00058 0.00212 0.00000 77 4ZZ 0.00092 -0.00092 0.00093 0.00442 0.00000 78 4XY 0.00129 -0.00302 -0.00189 0.00748 0.00000 79 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00713 80 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00193 81 9 O 1S 0.00639 -0.00706 -0.03617 -0.00998 0.00001 82 2S -0.00852 0.00769 0.08415 0.03302 -0.00002 83 2PX 0.06649 -0.14058 -0.30602 -0.13791 0.00005 84 2PY 0.02663 -0.05735 -0.12359 -0.04378 0.00005 85 2PZ -0.00001 0.00003 0.00007 0.00003 0.05867 86 3S -0.00296 -0.01295 0.06738 -0.02962 -0.00006 87 3PX 0.03589 -0.07231 -0.16428 -0.07608 0.00002 88 3PY 0.02288 -0.04517 -0.08586 -0.03123 0.00005 89 3PZ -0.00001 0.00002 0.00004 0.00001 0.00498 90 4XX -0.00558 0.00943 0.00080 0.00895 0.00000 91 4YY -0.00032 0.00088 0.00674 0.00026 0.00000 92 4ZZ 0.00387 -0.00552 -0.00429 0.00240 0.00001 93 4XY -0.00610 0.01152 0.01664 -0.00398 0.00000 94 4XZ 0.00000 0.00000 -0.00001 0.00000 -0.01093 95 4YZ 0.00000 0.00000 -0.00001 0.00000 -0.00707 21 22 23 24 25 21 3S 0.21268 22 3PX -0.04079 0.03172 23 3PY -0.01234 -0.00055 0.03010 24 3PZ 0.00001 0.00003 0.00001 0.17741 25 4XX -0.00654 0.00189 0.00280 0.00000 0.00282 26 4YY -0.00050 0.00039 -0.00128 0.00000 -0.00129 27 4ZZ -0.01055 0.00131 -0.00048 0.00000 -0.00005 28 4XY -0.00699 0.00390 0.00135 0.00000 0.00072 29 4XZ 0.00000 0.00000 0.00000 0.00019 0.00000 30 4YZ 0.00000 0.00000 0.00000 -0.01072 0.00000 31 3 C 1S 0.00832 0.00549 -0.00580 0.00000 -0.00098 32 2S -0.01760 -0.00671 0.01097 -0.00002 0.00315 33 2PX 0.06330 0.02074 0.00658 0.00000 -0.01031 34 2PY 0.01793 -0.03898 -0.02955 0.00002 0.00333 35 2PZ 0.00000 0.00000 0.00000 -0.01262 0.00000 36 3S -0.00619 -0.00257 0.01420 -0.00001 0.00025 37 3PX 0.02389 0.00722 0.00022 -0.00003 -0.00298 38 3PY 0.00599 -0.01072 -0.00333 0.00001 -0.00178 39 3PZ 0.00000 0.00000 0.00000 -0.02159 0.00000 40 4XX -0.00029 0.00347 0.00009 0.00000 0.00088 41 4YY -0.00397 -0.00469 -0.00178 0.00000 -0.00010 42 4ZZ 0.00388 0.00216 0.00100 0.00001 -0.00051 43 4XY -0.00118 0.00385 0.00313 0.00000 -0.00108 44 4XZ 0.00000 0.00000 0.00000 0.00244 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00492 0.00000 46 4 H 1S -0.05942 0.00600 0.01816 0.00000 0.00423 47 2S -0.05491 0.00487 0.02092 0.00000 0.00754 48 3PX -0.00162 0.00056 0.00059 0.00000 0.00002 49 3PY 0.00068 -0.00053 -0.00074 0.00000 -0.00025 50 3PZ 0.00000 0.00000 0.00000 0.00581 0.00000 51 5 H 1S 0.12554 -0.05823 0.04148 0.00000 -0.00155 52 2S 0.05604 -0.03807 0.03568 0.00001 -0.00008 53 3PX 0.00598 -0.00174 0.00198 0.00000 0.00017 54 3PY -0.00627 0.00238 -0.00047 0.00000 0.00044 55 3PZ 0.00000 0.00000 0.00000 0.00684 0.00000 56 6 H 1S 0.01616 0.00866 0.00676 -0.00903 -0.00173 57 2S 0.01456 0.00889 0.00303 -0.03227 -0.00156 58 3PX 0.00045 0.00039 -0.00010 -0.00045 -0.00008 59 3PY 0.00033 -0.00052 -0.00038 -0.00049 0.00003 60 3PZ 0.00053 0.00013 0.00028 -0.00020 -0.00008 61 7 H 1S 0.01613 0.00865 0.00675 0.00904 -0.00173 62 2S 0.01453 0.00889 0.00303 0.03233 -0.00157 63 3PX 0.00045 0.00039 -0.00010 0.00045 -0.00008 64 3PY 0.00033 -0.00052 -0.00038 0.00050 0.00003 65 3PZ -0.00053 -0.00013 -0.00028 -0.00020 0.00008 66 8 O 1S -0.02080 -0.00002 0.00829 0.00000 -0.00003 67 2S 0.04318 0.00485 -0.01593 0.00001 0.00034 68 2PX 0.01167 -0.03383 -0.01585 -0.00001 0.00034 69 2PY -0.12377 0.04230 0.05688 0.00001 -0.00115 70 2PZ -0.00001 -0.00005 0.00001 -0.14949 0.00000 71 3S 0.07718 -0.01494 -0.03479 0.00001 -0.00387 72 3PX 0.00939 -0.02016 -0.01164 -0.00001 0.00035 73 3PY -0.08093 0.02681 0.03757 0.00000 -0.00155 74 3PZ -0.00001 -0.00004 0.00000 -0.12948 0.00000 75 4XX -0.00002 0.00162 0.00086 0.00000 -0.00008 76 4YY -0.00721 0.00210 0.00259 0.00000 0.00029 77 4ZZ -0.00066 -0.00065 0.00089 0.00000 0.00025 78 4XY -0.00095 -0.00220 0.00105 0.00000 0.00055 79 4XZ 0.00000 0.00000 0.00000 -0.00396 0.00000 80 4YZ 0.00000 0.00000 0.00000 -0.00301 0.00000 81 9 O 1S 0.02858 0.00795 -0.01269 0.00000 -0.00599 82 2S -0.07827 -0.02297 0.02718 0.00000 0.01461 83 2PX -0.06884 -0.06831 -0.03337 0.00001 -0.01758 84 2PY -0.05229 0.01699 0.04593 0.00002 -0.02369 85 2PZ 0.00002 0.00001 0.00001 0.01360 0.00001 86 3S -0.10148 -0.02903 0.02135 -0.00003 0.01034 87 3PX -0.03536 -0.03552 -0.01645 0.00000 -0.01017 88 3PY -0.04156 0.01068 0.02945 0.00002 -0.01543 89 3PZ 0.00002 0.00001 0.00000 -0.01485 0.00001 90 4XX 0.00721 -0.00056 0.00264 0.00000 0.00014 91 4YY 0.00068 -0.00020 -0.00295 0.00000 0.00130 92 4ZZ -0.00177 0.00100 0.00065 0.00000 -0.00050 93 4XY 0.00701 0.00307 -0.00159 0.00000 0.00054 94 4XZ 0.00000 0.00000 0.00000 -0.00678 0.00000 95 4YZ 0.00000 0.00000 0.00000 -0.00366 0.00000 26 27 28 29 30 26 4YY 0.00119 27 4ZZ 0.00043 0.00118 28 4XY -0.00021 -0.00012 0.00235 29 4XZ 0.00000 0.00000 0.00000 0.00126 30 4YZ 0.00000 0.00000 0.00000 0.00069 0.00124 31 3 C 1S 0.00097 -0.00067 0.00232 0.00000 0.00000 32 2S -0.00230 0.00106 -0.00545 0.00000 0.00000 33 2PX 0.00412 -0.00030 0.00874 0.00000 0.00000 34 2PY -0.00299 0.00152 -0.01204 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 -0.00011 -0.00058 36 3S -0.00147 0.00148 -0.00540 0.00000 0.00000 37 3PX 0.00143 -0.00069 0.00349 0.00000 0.00000 38 3PY 0.00107 0.00093 -0.00528 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00316 0.00192 40 4XX -0.00032 -0.00044 -0.00015 0.00000 0.00000 41 4YY 0.00011 0.00033 0.00000 0.00000 0.00000 42 4ZZ 0.00019 -0.00006 0.00048 0.00000 0.00000 43 4XY 0.00083 0.00010 0.00043 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 -0.00118 -0.00055 45 4YZ 0.00000 0.00000 0.00000 0.00079 0.00053 46 4 H 1S 0.00085 0.00063 0.00717 0.00000 0.00000 47 2S -0.00252 0.00059 0.00580 0.00000 0.00000 48 3PX 0.00018 0.00002 0.00011 0.00000 0.00000 49 3PY 0.00021 -0.00007 0.00018 0.00000 0.00000 50 3PZ 0.00000 0.00000 0.00000 -0.00019 -0.00055 51 5 H 1S -0.00194 -0.00583 -0.01224 0.00000 0.00000 52 2S -0.00125 -0.00176 -0.01120 0.00000 0.00000 53 3PX -0.00021 -0.00043 -0.00011 0.00000 0.00000 54 3PY -0.00014 0.00031 0.00032 0.00000 0.00000 55 3PZ 0.00000 0.00000 0.00000 -0.00002 -0.00044 56 6 H 1S 0.00033 -0.00014 0.00100 0.00315 0.00223 57 2S 0.00057 -0.00037 0.00200 0.00677 0.00479 58 3PX 0.00004 -0.00001 0.00011 0.00001 0.00001 59 3PY -0.00003 0.00002 -0.00017 -0.00008 -0.00005 60 3PZ 0.00001 0.00002 0.00002 0.00003 0.00003 61 7 H 1S 0.00033 -0.00013 0.00100 -0.00315 -0.00223 62 2S 0.00057 -0.00036 0.00200 -0.00678 -0.00480 63 3PX 0.00004 -0.00001 0.00011 -0.00001 -0.00001 64 3PY -0.00003 0.00002 -0.00017 0.00008 0.00005 65 3PZ -0.00001 -0.00002 -0.00002 0.00003 0.00003 66 8 O 1S -0.00147 -0.00032 0.00060 0.00000 0.00000 67 2S 0.00229 0.00072 -0.00089 0.00000 0.00000 68 2PX -0.00493 0.00000 0.01074 0.00000 0.00000 69 2PY 0.00634 0.00034 -0.00541 0.00000 0.00000 70 2PZ 0.00000 0.00000 0.00000 0.00578 0.00096 71 3S 0.00362 0.00143 -0.00125 0.00000 0.00000 72 3PX -0.00271 -0.00008 0.00621 0.00000 0.00000 73 3PY 0.00478 0.00042 -0.00351 0.00000 0.00000 74 3PZ 0.00000 0.00000 0.00000 0.00454 0.00269 75 4XX 0.00024 -0.00003 0.00038 0.00000 0.00000 76 4YY 0.00008 -0.00006 -0.00055 0.00000 0.00000 77 4ZZ -0.00031 0.00006 0.00024 0.00000 0.00000 78 4XY -0.00056 0.00019 0.00055 0.00000 0.00000 79 4XZ 0.00000 0.00000 0.00000 -0.00005 0.00046 80 4YZ 0.00000 0.00000 0.00000 0.00020 -0.00023 81 9 O 1S 0.00237 0.00229 -0.00713 0.00000 0.00000 82 2S -0.00516 -0.00461 0.01612 -0.00001 0.00000 83 2PX 0.01087 0.01212 -0.01979 0.00001 0.00000 84 2PY 0.01683 0.00445 0.01459 0.00001 0.00000 85 2PZ 0.00000 -0.00001 0.00001 0.03209 0.01860 86 3S -0.00199 -0.00327 0.02203 -0.00001 0.00000 87 3PX 0.00640 0.00627 -0.00943 0.00001 0.00000 88 3PY 0.01114 0.00330 0.00842 0.00000 0.00000 89 3PZ 0.00000 -0.00001 0.00001 0.02304 0.01509 90 4XX -0.00019 -0.00053 0.00032 0.00000 0.00000 91 4YY -0.00086 -0.00014 -0.00116 0.00000 0.00000 92 4ZZ 0.00028 0.00039 -0.00017 0.00000 0.00000 93 4XY -0.00041 -0.00078 0.00069 0.00000 0.00000 94 4XZ 0.00000 0.00000 0.00000 -0.00050 0.00015 95 4YZ 0.00000 0.00000 0.00000 -0.00127 -0.00050 31 32 33 34 35 31 3 C 1S 2.04997 32 2S -0.06736 0.35034 33 2PX -0.01958 0.03317 0.37802 34 2PY 0.00000 0.00000 -0.00001 0.29126 35 2PZ -0.00001 0.00001 -0.00004 0.00000 0.46303 36 3S -0.14261 0.24805 0.06691 -0.00001 0.00005 37 3PX -0.01328 0.02680 0.12677 0.00000 -0.00003 38 3PY 0.00000 0.00000 0.00000 0.06562 0.00000 39 3PZ -0.00001 0.00002 -0.00001 0.00000 0.14712 40 4XX -0.01481 -0.00560 -0.00774 0.00000 -0.00002 41 4YY -0.01304 -0.01018 -0.02221 0.00000 -0.00001 42 4ZZ -0.01368 -0.00846 0.02118 0.00000 0.00002 43 4XY 0.00000 0.00000 0.00000 -0.02926 0.00000 44 4XZ 0.00000 0.00000 -0.00002 0.00000 0.02233 45 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 46 4 H 1S -0.00784 0.02182 -0.02939 -0.02953 -0.00001 47 2S -0.00794 0.02508 -0.04965 -0.03111 -0.00001 48 3PX -0.00008 0.00023 0.00077 0.00073 0.00000 49 3PY 0.00013 -0.00030 0.00041 0.00021 0.00000 50 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00037 51 5 H 1S -0.00784 0.02182 -0.02938 0.02953 -0.00001 52 2S -0.00794 0.02508 -0.04964 0.03111 -0.00001 53 3PX -0.00008 0.00023 0.00077 -0.00073 0.00000 54 3PY -0.00013 0.00030 -0.00041 0.00021 0.00000 55 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00037 56 6 H 1S -0.06144 0.12804 0.14047 0.00000 -0.23881 57 2S -0.01568 0.04292 0.10436 0.00000 -0.21706 58 3PX 0.00266 -0.00558 0.00135 0.00000 0.00731 59 3PY 0.00000 0.00000 0.00000 0.00373 0.00000 60 3PZ -0.00470 0.00947 0.00669 0.00000 -0.00333 61 7 H 1S -0.06144 0.12803 0.14029 -0.00001 0.23890 62 2S -0.01567 0.04290 0.10422 -0.00001 0.21715 63 3PX 0.00265 -0.00557 0.00136 0.00000 -0.00730 64 3PY 0.00000 0.00000 0.00000 0.00373 0.00000 65 3PZ 0.00470 -0.00947 -0.00669 0.00000 -0.00334 66 8 O 1S 0.00347 -0.00209 0.02149 0.02733 0.00001 67 2S -0.00538 0.00097 -0.05110 -0.06477 -0.00002 68 2PX -0.03506 0.07228 -0.11020 -0.18461 -0.00004 69 2PY -0.05893 0.13071 -0.20216 -0.22049 -0.00008 70 2PZ -0.00001 0.00003 -0.00003 -0.00007 0.00069 71 3S 0.01803 -0.04805 -0.04256 -0.03882 -0.00001 72 3PX -0.01053 0.02324 -0.05486 -0.08393 -0.00002 73 3PY -0.03612 0.07779 -0.11993 -0.13545 -0.00005 74 3PZ -0.00001 0.00002 -0.00002 -0.00004 -0.02193 75 4XX -0.00031 -0.00033 0.01067 0.00139 0.00000 76 4YY -0.00704 0.01298 -0.01613 -0.01074 -0.00001 77 4ZZ 0.00191 -0.00316 0.00380 0.00286 0.00001 78 4XY -0.00469 0.00894 -0.00179 -0.00577 0.00000 79 4XZ 0.00000 0.00000 0.00000 0.00000 0.00786 80 4YZ 0.00000 0.00001 -0.00001 -0.00001 0.00763 81 9 O 1S 0.00347 -0.00209 0.02148 -0.02733 0.00001 82 2S -0.00538 0.00098 -0.05109 0.06478 -0.00001 83 2PX -0.03506 0.07227 -0.11017 0.18461 -0.00004 84 2PY 0.05893 -0.13072 0.20216 -0.22051 0.00007 85 2PZ -0.00001 0.00004 -0.00003 0.00006 0.00069 86 3S 0.01803 -0.04805 -0.04255 0.03883 -0.00001 87 3PX -0.01052 0.02323 -0.05484 0.08392 -0.00002 88 3PY 0.03613 -0.07779 0.11993 -0.13546 0.00005 89 3PZ -0.00001 0.00002 -0.00002 0.00004 -0.02192 90 4XX -0.00031 -0.00033 0.01067 -0.00139 0.00000 91 4YY -0.00704 0.01298 -0.01613 0.01074 -0.00001 92 4ZZ 0.00191 -0.00316 0.00380 -0.00286 0.00001 93 4XY 0.00469 -0.00894 0.00179 -0.00577 0.00000 94 4XZ 0.00000 0.00000 0.00000 0.00000 0.00786 95 4YZ 0.00000 0.00000 0.00001 -0.00001 -0.00764 36 37 38 39 40 36 3S 0.20918 37 3PX 0.02473 0.04670 38 3PY 0.00000 0.00000 0.02288 39 3PZ 0.00002 0.00000 0.00000 0.05966 40 4XX -0.00362 -0.00251 0.00000 0.00000 0.00163 41 4YY -0.01252 -0.00693 0.00000 0.00000 -0.00059 42 4ZZ -0.00079 0.00601 0.00000 0.00000 0.00012 43 4XY 0.00000 0.00000 -0.00443 0.00000 0.00000 44 4XZ 0.00000 -0.00001 0.00000 0.00251 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S 0.03046 -0.01495 -0.02315 -0.00001 -0.00200 47 2S 0.03080 -0.02240 -0.02356 -0.00001 -0.00069 48 3PX 0.00058 0.00023 0.00007 0.00000 0.00003 49 3PY 0.00001 0.00012 -0.00049 0.00000 -0.00020 50 3PZ 0.00000 0.00000 0.00000 -0.00084 0.00000 51 5 H 1S 0.03046 -0.01494 0.02315 -0.00001 -0.00200 52 2S 0.03079 -0.02239 0.02356 -0.00001 -0.00069 53 3PX 0.00058 0.00023 -0.00007 0.00000 0.00003 54 3PY -0.00001 -0.00012 -0.00049 0.00000 0.00020 55 3PZ 0.00000 0.00000 0.00000 -0.00084 0.00000 56 6 H 1S 0.10849 0.05229 0.00000 -0.06346 -0.00295 57 2S 0.04063 0.03748 0.00000 -0.04174 -0.00138 58 3PX -0.00354 0.00010 0.00000 0.00237 0.00009 59 3PY 0.00000 0.00000 0.00087 0.00000 0.00000 60 3PZ 0.00723 0.00274 0.00000 -0.00094 -0.00025 61 7 H 1S 0.10850 0.05221 0.00000 0.06350 -0.00297 62 2S 0.04064 0.03740 0.00000 0.04175 -0.00140 63 3PX -0.00354 0.00011 0.00000 -0.00237 0.00009 64 3PY 0.00000 0.00000 0.00087 0.00000 0.00000 65 3PZ -0.00723 -0.00274 0.00000 -0.00094 0.00025 66 8 O 1S 0.03009 -0.00345 0.00229 0.00000 0.00118 67 2S -0.07718 0.00836 -0.00172 0.00000 -0.00171 68 2PX 0.03361 -0.03640 -0.07347 0.00000 -0.01401 69 2PY 0.09261 -0.06600 -0.01682 -0.00002 0.01203 70 2PZ 0.00001 0.00001 -0.00004 0.07493 0.00001 71 3S -0.12990 0.01419 0.00485 0.00000 -0.00664 72 3PX 0.00351 -0.01748 -0.03696 0.00000 -0.00777 73 3PY 0.05550 -0.03910 -0.00767 -0.00002 0.00749 74 3PZ 0.00000 0.00001 -0.00003 0.04857 0.00000 75 4XX 0.00071 0.00375 0.00030 0.00000 0.00000 76 4YY 0.00909 -0.00512 -0.00102 0.00000 0.00087 77 4ZZ -0.00014 0.00037 -0.00019 0.00000 -0.00019 78 4XY 0.00593 -0.00051 -0.00312 0.00000 -0.00097 79 4XZ 0.00000 0.00000 0.00000 0.00173 0.00000 80 4YZ 0.00000 0.00000 0.00000 0.00518 0.00000 81 9 O 1S 0.03009 -0.00345 -0.00229 0.00000 0.00118 82 2S -0.07718 0.00836 0.00172 0.00000 -0.00172 83 2PX 0.03360 -0.03639 0.07347 0.00000 -0.01402 84 2PY -0.09261 0.06600 -0.01683 0.00002 -0.01202 85 2PZ 0.00002 0.00001 0.00003 0.07494 0.00001 86 3S -0.12990 0.01419 -0.00485 0.00000 -0.00664 87 3PX 0.00350 -0.01747 0.03696 0.00000 -0.00777 88 3PY -0.05550 0.03909 -0.00767 0.00001 -0.00749 89 3PZ 0.00001 0.00001 0.00002 0.04857 0.00000 90 4XX 0.00071 0.00375 -0.00030 0.00000 0.00000 91 4YY 0.00910 -0.00512 0.00102 0.00000 0.00087 92 4ZZ -0.00014 0.00037 0.00019 0.00000 -0.00019 93 4XY -0.00593 0.00051 -0.00312 0.00000 0.00097 94 4XZ 0.00000 0.00000 0.00000 0.00173 0.00000 95 4YZ 0.00000 0.00000 0.00000 -0.00518 0.00000 41 42 43 44 45 41 4YY 0.00334 42 4ZZ -0.00143 0.00182 43 4XY 0.00000 0.00000 0.00360 44 4XZ 0.00000 0.00000 0.00000 0.00278 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00142 46 4 H 1S 0.00071 -0.00085 -0.00054 0.00000 0.00000 47 2S 0.00089 -0.00190 -0.00087 0.00000 0.00000 48 3PX -0.00016 0.00010 -0.00003 0.00000 0.00000 49 3PY 0.00014 0.00000 -0.00012 0.00000 0.00000 50 3PZ 0.00000 0.00000 0.00000 0.00011 -0.00015 51 5 H 1S 0.00071 -0.00085 0.00054 0.00000 0.00000 52 2S 0.00089 -0.00190 0.00087 0.00000 0.00000 53 3PX -0.00016 0.00010 0.00003 0.00000 0.00000 54 3PY -0.00014 0.00000 -0.00012 0.00000 0.00000 55 3PZ 0.00000 0.00000 0.00000 0.00011 0.00015 56 6 H 1S -0.01220 0.00503 0.00000 -0.01597 0.00000 57 2S -0.00785 0.00498 0.00000 -0.02012 0.00000 58 3PX -0.00004 0.00026 0.00000 0.00034 0.00000 59 3PY 0.00000 0.00000 -0.00036 0.00000 -0.00014 60 3PZ -0.00054 0.00011 0.00000 -0.00020 0.00000 61 7 H 1S -0.01220 0.00505 0.00000 0.01596 0.00000 62 2S -0.00786 0.00501 0.00000 0.02012 0.00000 63 3PX -0.00004 0.00026 0.00000 -0.00034 0.00000 64 3PY 0.00000 0.00000 -0.00036 0.00000 0.00014 65 3PZ 0.00054 -0.00011 0.00000 -0.00020 0.00000 66 8 O 1S -0.00615 0.00415 -0.00589 0.00000 0.00000 67 2S 0.01481 -0.00866 0.01396 0.00000 0.00001 68 2PX 0.02041 -0.01240 0.00971 0.00000 0.00001 69 2PY -0.00367 -0.01174 0.02902 0.00001 0.00001 70 2PZ 0.00001 -0.00002 0.00001 -0.02732 -0.02355 71 3S 0.02303 -0.00951 0.01206 0.00001 0.00001 72 3PX 0.01188 -0.00635 0.00348 0.00000 0.00000 73 3PY -0.00257 -0.00685 0.01843 0.00001 0.00001 74 3PZ 0.00001 -0.00002 0.00001 -0.02086 -0.01655 75 4XX -0.00077 0.00068 -0.00006 0.00000 0.00000 76 4YY -0.00025 -0.00104 0.00132 0.00000 0.00000 77 4ZZ -0.00023 0.00042 -0.00060 0.00000 0.00000 78 4XY 0.00081 -0.00052 0.00011 0.00000 0.00000 79 4XZ 0.00000 0.00000 0.00000 0.00080 0.00041 80 4YZ 0.00000 0.00000 0.00000 -0.00071 -0.00096 81 9 O 1S -0.00615 0.00415 0.00588 0.00000 0.00000 82 2S 0.01481 -0.00867 -0.01396 0.00000 -0.00001 83 2PX 0.02041 -0.01240 -0.00970 0.00000 -0.00001 84 2PY 0.00366 0.01174 0.02902 -0.00001 0.00001 85 2PZ 0.00001 -0.00002 -0.00001 -0.02732 0.02356 86 3S 0.02304 -0.00951 -0.01206 0.00000 -0.00001 87 3PX 0.01188 -0.00635 -0.00348 0.00000 0.00000 88 3PY 0.00256 0.00685 0.01843 0.00000 0.00001 89 3PZ 0.00001 -0.00002 -0.00001 -0.02086 0.01656 90 4XX -0.00077 0.00068 0.00005 0.00000 0.00000 91 4YY -0.00025 -0.00104 -0.00132 0.00000 0.00000 92 4ZZ -0.00023 0.00042 0.00060 0.00000 0.00000 93 4XY -0.00081 0.00052 0.00011 0.00000 0.00000 94 4XZ 0.00000 0.00000 0.00000 0.00080 -0.00041 95 4YZ 0.00000 0.00000 0.00000 0.00071 -0.00096 46 47 48 49 50 46 4 H 1S 0.21829 47 2S 0.15965 0.13007 48 3PX 0.00775 0.00488 0.00038 49 3PY 0.00651 0.00386 0.00024 0.00031 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00027 51 5 H 1S -0.00712 0.00087 0.00018 -0.00065 0.00000 52 2S 0.00087 0.00807 0.00061 -0.00106 0.00000 53 3PX 0.00018 0.00061 0.00000 -0.00002 0.00000 54 3PY 0.00065 0.00106 0.00002 -0.00007 0.00000 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00023 56 6 H 1S -0.00403 -0.00886 0.00041 -0.00016 -0.00045 57 2S -0.00994 -0.01368 0.00022 -0.00018 -0.00139 58 3PX -0.00056 -0.00060 0.00000 -0.00001 -0.00002 59 3PY -0.00049 -0.00049 0.00001 0.00000 0.00001 60 3PZ -0.00016 -0.00039 0.00001 0.00000 -0.00001 61 7 H 1S -0.00402 -0.00884 0.00041 -0.00016 0.00045 62 2S -0.00992 -0.01365 0.00022 -0.00018 0.00139 63 3PX -0.00056 -0.00060 0.00000 -0.00001 0.00002 64 3PY -0.00049 -0.00049 0.00001 0.00000 -0.00001 65 3PZ 0.00016 0.00039 -0.00001 0.00000 -0.00001 66 8 O 1S 0.01440 0.01787 -0.00072 0.00008 0.00000 67 2S -0.03218 -0.03856 0.00145 -0.00067 0.00000 68 2PX 0.03945 0.06299 -0.00488 0.00234 0.00000 69 2PY 0.01916 0.02417 0.00049 -0.00290 0.00000 70 2PZ -0.00002 -0.00003 0.00000 0.00000 -0.00038 71 3S -0.06802 -0.07324 0.00018 -0.00035 0.00000 72 3PX 0.01960 0.03078 -0.00253 0.00142 0.00000 73 3PY 0.01253 0.01273 0.00057 -0.00177 0.00000 74 3PZ -0.00002 -0.00003 0.00000 0.00000 -0.00124 75 4XX 0.00638 0.00304 0.00043 0.00021 0.00000 76 4YY -0.00002 0.00152 -0.00008 -0.00022 0.00000 77 4ZZ 0.00042 0.00138 -0.00008 -0.00003 0.00000 78 4XY 0.00459 0.00591 -0.00012 0.00008 0.00000 79 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00025 80 4YZ 0.00000 0.00000 0.00000 0.00000 0.00011 81 9 O 1S -0.00354 -0.00274 0.00026 0.00005 0.00000 82 2S 0.01156 0.01133 -0.00035 -0.00001 0.00000 83 2PX -0.02990 -0.05154 -0.00013 0.00155 0.00000 84 2PY -0.02497 -0.05972 0.00011 0.00023 0.00000 85 2PZ 0.00001 0.00000 0.00000 0.00000 -0.00531 86 3S 0.01358 0.00324 -0.00075 0.00112 0.00000 87 3PX -0.01930 -0.03175 -0.00015 0.00081 0.00000 88 3PY -0.01735 -0.03976 0.00009 0.00004 0.00000 89 3PZ 0.00001 0.00000 0.00000 0.00000 -0.00470 90 4XX -0.00088 -0.00079 0.00003 -0.00005 0.00000 91 4YY 0.00104 0.00327 -0.00002 -0.00006 0.00000 92 4ZZ 0.00053 0.00008 0.00007 -0.00003 0.00000 93 4XY -0.00150 -0.00040 -0.00010 -0.00001 0.00000 94 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00016 95 4YZ 0.00000 0.00000 0.00000 0.00000 0.00009 51 52 53 54 55 51 5 H 1S 0.21829 52 2S 0.15965 0.13007 53 3PX 0.00775 0.00488 0.00038 54 3PY -0.00651 -0.00386 -0.00024 0.00031 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00027 56 6 H 1S -0.00403 -0.00886 0.00041 0.00016 -0.00045 57 2S -0.00994 -0.01368 0.00022 0.00018 -0.00139 58 3PX -0.00056 -0.00060 0.00000 0.00001 -0.00002 59 3PY 0.00049 0.00049 -0.00001 0.00000 -0.00001 60 3PZ -0.00016 -0.00039 0.00001 0.00000 -0.00001 61 7 H 1S -0.00402 -0.00884 0.00041 0.00016 0.00045 62 2S -0.00992 -0.01365 0.00022 0.00018 0.00139 63 3PX -0.00056 -0.00060 0.00000 0.00001 0.00002 64 3PY 0.00049 0.00049 -0.00001 0.00000 0.00001 65 3PZ 0.00016 0.00039 -0.00001 0.00000 -0.00001 66 8 O 1S -0.00354 -0.00274 0.00026 -0.00005 0.00000 67 2S 0.01155 0.01133 -0.00035 0.00001 0.00000 68 2PX -0.02989 -0.05153 -0.00013 -0.00155 0.00000 69 2PY 0.02497 0.05973 -0.00011 0.00023 0.00000 70 2PZ 0.00001 -0.00001 0.00000 0.00000 -0.00531 71 3S 0.01358 0.00323 -0.00075 -0.00112 0.00000 72 3PX -0.01930 -0.03174 -0.00015 -0.00081 0.00000 73 3PY 0.01736 0.03976 -0.00009 0.00004 0.00000 74 3PZ 0.00001 0.00000 0.00000 0.00000 -0.00470 75 4XX -0.00088 -0.00079 0.00003 0.00005 0.00000 76 4YY 0.00104 0.00326 -0.00002 0.00006 0.00000 77 4ZZ 0.00053 0.00008 0.00007 0.00003 0.00000 78 4XY 0.00150 0.00040 0.00010 -0.00001 0.00000 79 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00016 80 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00009 81 9 O 1S 0.01440 0.01787 -0.00072 -0.00008 0.00000 82 2S -0.03218 -0.03856 0.00145 0.00067 0.00000 83 2PX 0.03945 0.06299 -0.00488 -0.00234 0.00000 84 2PY -0.01917 -0.02417 -0.00049 -0.00290 0.00000 85 2PZ -0.00001 -0.00002 0.00000 0.00000 -0.00038 86 3S -0.06802 -0.07324 0.00018 0.00035 0.00000 87 3PX 0.01960 0.03078 -0.00253 -0.00142 0.00000 88 3PY -0.01253 -0.01273 -0.00057 -0.00177 0.00000 89 3PZ -0.00001 -0.00002 0.00000 0.00000 -0.00124 90 4XX 0.00638 0.00304 0.00043 -0.00022 0.00000 91 4YY -0.00001 0.00152 -0.00008 0.00022 0.00000 92 4ZZ 0.00042 0.00138 -0.00008 0.00003 0.00000 93 4XY -0.00459 -0.00591 0.00012 0.00008 0.00000 94 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00025 95 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00011 56 57 58 59 60 56 6 H 1S 0.22772 57 2S 0.18932 0.19257 58 3PX -0.00509 -0.00348 0.00022 59 3PY 0.00000 0.00000 0.00000 0.00006 60 3PZ 0.00729 0.00454 -0.00018 0.00000 0.00038 61 7 H 1S -0.04259 -0.08698 0.00236 0.00000 0.00363 62 2S -0.08700 -0.12589 0.00317 0.00000 0.00091 63 3PX 0.00236 0.00317 -0.00001 0.00000 -0.00007 64 3PY 0.00000 0.00000 0.00000 0.00003 0.00000 65 3PZ -0.00363 -0.00091 0.00007 0.00000 -0.00033 66 8 O 1S 0.00941 0.00405 0.00064 0.00030 -0.00015 67 2S -0.02273 -0.01002 -0.00114 -0.00063 -0.00001 68 2PX -0.02912 -0.03702 -0.00226 -0.00244 0.00038 69 2PY -0.01426 -0.03387 -0.00265 -0.00281 -0.00003 70 2PZ 0.07178 0.15693 0.00025 0.00237 0.00065 71 3S -0.04265 -0.01626 -0.00065 -0.00026 -0.00090 72 3PX -0.01994 -0.02026 -0.00099 -0.00112 -0.00009 73 3PY -0.00798 -0.01977 -0.00157 -0.00173 -0.00002 74 3PZ 0.06471 0.12736 -0.00014 0.00166 0.00067 75 4XX 0.00375 0.00303 0.00005 0.00002 0.00015 76 4YY -0.00034 -0.00250 -0.00026 -0.00014 0.00007 77 4ZZ 0.00016 0.00047 0.00009 0.00003 -0.00004 78 4XY 0.00151 -0.00040 -0.00019 -0.00008 0.00021 79 4XZ -0.00485 -0.00525 0.00013 -0.00004 -0.00006 80 4YZ -0.00125 0.00219 0.00012 0.00010 -0.00003 81 9 O 1S 0.00941 0.00405 0.00064 -0.00030 -0.00015 82 2S -0.02273 -0.01002 -0.00114 0.00063 -0.00001 83 2PX -0.02912 -0.03702 -0.00226 0.00244 0.00038 84 2PY 0.01426 0.03387 0.00265 -0.00281 0.00003 85 2PZ 0.07179 0.15694 0.00024 -0.00237 0.00065 86 3S -0.04264 -0.01625 -0.00065 0.00026 -0.00090 87 3PX -0.01994 -0.02026 -0.00099 0.00112 -0.00009 88 3PY 0.00798 0.01977 0.00157 -0.00173 0.00002 89 3PZ 0.06471 0.12736 -0.00014 -0.00166 0.00067 90 4XX 0.00375 0.00303 0.00005 -0.00002 0.00015 91 4YY -0.00034 -0.00250 -0.00026 0.00014 0.00007 92 4ZZ 0.00016 0.00047 0.00009 -0.00003 -0.00004 93 4XY -0.00151 0.00040 0.00019 -0.00008 -0.00021 94 4XZ -0.00485 -0.00525 0.00013 0.00004 -0.00006 95 4YZ 0.00125 -0.00219 -0.00013 0.00010 0.00003 61 62 63 64 65 61 7 H 1S 0.22772 62 2S 0.18936 0.19267 63 3PX -0.00508 -0.00348 0.00022 64 3PY 0.00000 0.00000 0.00000 0.00006 65 3PZ -0.00730 -0.00454 0.00018 0.00000 0.00038 66 8 O 1S 0.00940 0.00404 0.00064 0.00029 0.00015 67 2S -0.02272 -0.01000 -0.00114 -0.00063 0.00001 68 2PX -0.02911 -0.03702 -0.00226 -0.00244 -0.00038 69 2PY -0.01425 -0.03386 -0.00265 -0.00281 0.00003 70 2PZ -0.07183 -0.15705 -0.00025 -0.00237 0.00065 71 3S -0.04263 -0.01623 -0.00065 -0.00026 0.00090 72 3PX -0.01995 -0.02028 -0.00099 -0.00112 0.00009 73 3PY -0.00798 -0.01977 -0.00157 -0.00173 0.00002 74 3PZ -0.06475 -0.12745 0.00014 -0.00167 0.00067 75 4XX 0.00374 0.00303 0.00005 0.00002 -0.00015 76 4YY -0.00034 -0.00250 -0.00026 -0.00014 -0.00007 77 4ZZ 0.00016 0.00047 0.00009 0.00003 0.00004 78 4XY 0.00151 -0.00040 -0.00019 -0.00008 -0.00021 79 4XZ 0.00485 0.00525 -0.00013 0.00004 -0.00006 80 4YZ 0.00125 -0.00219 -0.00013 -0.00010 -0.00003 81 9 O 1S 0.00940 0.00404 0.00064 -0.00029 0.00015 82 2S -0.02272 -0.01001 -0.00114 0.00063 0.00001 83 2PX -0.02911 -0.03702 -0.00226 0.00244 -0.00038 84 2PY 0.01426 0.03386 0.00265 -0.00281 -0.00003 85 2PZ -0.07183 -0.15706 -0.00025 0.00237 0.00065 86 3S -0.04263 -0.01624 -0.00065 0.00025 0.00090 87 3PX -0.01994 -0.02027 -0.00099 0.00112 0.00009 88 3PY 0.00799 0.01977 0.00157 -0.00173 -0.00002 89 3PZ -0.06475 -0.12746 0.00014 0.00167 0.00067 90 4XX 0.00374 0.00303 0.00005 -0.00002 -0.00015 91 4YY -0.00034 -0.00250 -0.00026 0.00014 -0.00007 92 4ZZ 0.00016 0.00047 0.00009 -0.00003 0.00004 93 4XY -0.00151 0.00040 0.00019 -0.00008 0.00021 94 4XZ 0.00485 0.00525 -0.00013 -0.00004 -0.00006 95 4YZ -0.00125 0.00219 0.00013 -0.00010 0.00003 66 67 68 69 70 66 8 O 1S 2.07554 67 2S -0.17811 0.50517 68 2PX -0.01301 0.02496 0.53700 69 2PY 0.04024 -0.07901 -0.04258 0.65987 70 2PZ 0.00002 -0.00003 0.00002 -0.00005 0.83114 71 3S -0.24299 0.58937 0.07371 -0.20499 -0.00009 72 3PX -0.01150 0.02246 0.28045 -0.05411 0.00003 73 3PY 0.02612 -0.05227 -0.04495 0.42118 -0.00005 74 3PZ 0.00001 -0.00002 0.00002 -0.00005 0.59644 75 4XX -0.01785 0.00299 -0.01127 -0.00554 0.00000 76 4YY -0.01277 -0.00808 0.00072 0.04068 -0.00001 77 4ZZ -0.01125 -0.01095 0.00161 -0.00742 0.00002 78 4XY -0.00212 0.00468 0.02493 -0.00809 0.00000 79 4XZ 0.00000 0.00000 0.00001 0.00000 -0.01272 80 4YZ 0.00000 0.00000 0.00000 0.00001 0.03297 81 9 O 1S 0.00099 -0.00203 -0.00987 0.01029 -0.00001 82 2S -0.00203 0.00558 0.01658 -0.02627 0.00001 83 2PX -0.00987 0.01658 -0.01256 0.00477 0.00003 84 2PY -0.01029 0.02627 -0.00475 0.13525 -0.00001 85 2PZ 0.00000 0.00001 0.00003 0.00001 0.05028 86 3S -0.01259 0.02585 0.08097 -0.05995 0.00006 87 3PX -0.01174 0.02371 -0.00237 0.00381 0.00004 88 3PY -0.00410 0.01108 -0.01224 0.10411 -0.00002 89 3PZ 0.00000 0.00001 0.00003 0.00000 0.04764 90 4XX 0.00021 -0.00030 -0.00493 -0.00487 0.00000 91 4YY 0.00035 -0.00114 0.00073 0.00234 0.00000 92 4ZZ -0.00022 0.00091 -0.00266 0.00067 0.00000 93 4XY 0.00121 -0.00276 0.00053 -0.00389 0.00000 94 4XZ 0.00000 0.00000 0.00000 0.00000 0.00078 95 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00101 71 72 73 74 75 71 3S 0.72908 72 3PX 0.05654 0.14880 73 3PY -0.13199 -0.04347 0.27013 74 3PZ -0.00006 0.00002 -0.00004 0.43284 75 4XX 0.00229 -0.00567 -0.00297 0.00000 0.00094 76 4YY -0.01642 -0.00170 0.02557 0.00000 -0.00045 77 4ZZ -0.01106 0.00104 -0.00474 0.00001 0.00009 78 4XY 0.00691 0.01311 -0.00603 0.00000 -0.00031 79 4XZ 0.00000 0.00001 0.00000 -0.00855 0.00000 80 4YZ 0.00000 0.00000 0.00000 0.02279 0.00000 81 9 O 1S -0.01259 -0.01174 0.00410 -0.00001 0.00021 82 2S 0.02585 0.02371 -0.01108 0.00001 -0.00030 83 2PX 0.08097 -0.00237 0.01225 0.00003 -0.00493 84 2PY 0.05996 -0.00380 0.10411 0.00000 0.00487 85 2PZ 0.00003 0.00004 0.00002 0.04764 0.00000 86 3S 0.07846 0.06314 -0.02987 0.00005 -0.00076 87 3PX 0.06314 0.00167 0.00792 0.00003 -0.00250 88 3PY 0.02987 -0.00791 0.07823 -0.00001 0.00286 89 3PZ 0.00003 0.00004 0.00001 0.04713 0.00000 90 4XX -0.00076 -0.00250 -0.00286 0.00000 0.00036 91 4YY -0.00488 -0.00012 0.00031 0.00000 -0.00044 92 4ZZ 0.00097 -0.00166 0.00064 0.00000 0.00015 93 4XY -0.00444 0.00040 -0.00307 0.00000 0.00003 94 4XZ 0.00000 0.00000 0.00000 0.00094 0.00000 95 4YZ 0.00000 0.00000 0.00000 -0.00033 0.00000 76 77 78 79 80 76 4YY 0.00290 77 4ZZ -0.00030 0.00060 78 4XY -0.00033 0.00020 0.00167 79 4XZ 0.00000 0.00000 0.00000 0.00058 80 4YZ 0.00000 0.00000 0.00000 -0.00050 0.00150 81 9 O 1S 0.00035 -0.00022 -0.00121 0.00000 0.00000 82 2S -0.00114 0.00091 0.00276 0.00000 0.00000 83 2PX 0.00073 -0.00266 -0.00053 0.00000 0.00000 84 2PY -0.00234 -0.00067 -0.00389 0.00000 0.00000 85 2PZ 0.00000 0.00000 0.00000 0.00078 0.00101 86 3S -0.00488 0.00097 0.00444 0.00000 0.00000 87 3PX -0.00012 -0.00166 -0.00040 0.00000 0.00000 88 3PY -0.00031 -0.00064 -0.00307 0.00000 0.00000 89 3PZ 0.00000 0.00000 0.00000 0.00094 0.00033 90 4XX -0.00044 0.00015 -0.00003 0.00000 0.00000 91 4YY 0.00087 -0.00017 0.00016 0.00000 0.00000 92 4ZZ -0.00017 0.00005 -0.00007 0.00000 0.00000 93 4XY -0.00015 0.00007 -0.00037 0.00000 0.00000 94 4XZ 0.00000 0.00000 0.00000 0.00034 0.00005 95 4YZ 0.00000 0.00000 0.00000 -0.00005 -0.00019 81 82 83 84 85 81 9 O 1S 2.07554 82 2S -0.17811 0.50517 83 2PX -0.01301 0.02496 0.53700 84 2PY -0.04024 0.07901 0.04259 0.65986 85 2PZ 0.00001 -0.00002 0.00001 0.00004 0.83115 86 3S -0.24299 0.58937 0.07371 0.20499 -0.00006 87 3PX -0.01150 0.02247 0.28046 0.05412 0.00001 88 3PY -0.02612 0.05227 0.04497 0.42117 0.00004 89 3PZ 0.00001 -0.00002 0.00001 0.00004 0.59644 90 4XX -0.01785 0.00299 -0.01127 0.00554 0.00000 91 4YY -0.01277 -0.00808 0.00072 -0.04068 0.00000 92 4ZZ -0.01125 -0.01095 0.00161 0.00742 0.00001 93 4XY 0.00212 -0.00468 -0.02493 -0.00809 0.00000 94 4XZ 0.00000 0.00000 0.00001 0.00000 -0.01272 95 4YZ 0.00000 0.00000 0.00000 0.00001 -0.03297 86 87 88 89 90 86 3S 0.72907 87 3PX 0.05654 0.14881 88 3PY 0.13199 0.04349 0.27012 89 3PZ -0.00004 0.00001 0.00003 0.43284 90 4XX 0.00229 -0.00567 0.00297 0.00000 0.00094 91 4YY -0.01642 -0.00170 -0.02557 0.00000 -0.00045 92 4ZZ -0.01106 0.00104 0.00474 0.00001 0.00009 93 4XY -0.00691 -0.01311 -0.00603 0.00000 0.00031 94 4XZ 0.00000 0.00000 0.00000 -0.00855 0.00000 95 4YZ 0.00000 0.00000 0.00000 -0.02279 0.00000 91 92 93 94 95 91 4YY 0.00290 92 4ZZ -0.00030 0.00060 93 4XY 0.00033 -0.00020 0.00167 94 4XZ 0.00000 0.00000 0.00000 0.00058 95 4YZ 0.00000 0.00000 0.00000 0.00050 0.00150 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05199 2 2S -0.01455 0.33598 3 2PX 0.00000 0.00000 0.33976 4 2PY 0.00000 0.00000 0.00000 0.42970 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.39554 6 3S -0.02576 0.19480 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.04346 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.05506 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.14968 10 4XX -0.00123 -0.00351 0.00000 0.00000 0.00000 11 4YY -0.00134 -0.00188 0.00000 0.00000 0.00000 12 4ZZ -0.00086 -0.01275 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 -0.00094 0.00000 -0.00409 0.00000 17 2S -0.00094 0.01735 0.00000 0.05275 0.00000 18 2PX 0.00000 0.00000 0.00532 0.00000 0.00000 19 2PY -0.00409 0.05275 0.00000 0.10595 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.04057 21 3S -0.00045 0.01063 0.00000 0.03689 0.00000 22 3PX 0.00000 0.00000 0.00841 0.00000 0.00000 23 3PY -0.00111 0.01447 0.00000 0.01160 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.05376 25 4XX 0.00001 -0.00110 0.00000 -0.00262 0.00000 26 4YY -0.00035 0.00394 0.00000 0.00237 0.00000 27 4ZZ 0.00000 -0.00045 0.00000 -0.00100 0.00000 28 4XY 0.00000 0.00000 0.00189 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 0.00397 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00019 -0.00042 -0.00018 0.00000 33 2PX 0.00000 -0.00072 -0.00129 -0.00027 0.00000 34 2PY 0.00000 -0.00003 -0.00061 -0.00001 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00009 36 3S 0.00012 -0.00128 -0.00277 -0.00120 0.00000 37 3PX 0.00038 -0.00413 -0.00379 -0.00125 0.00000 38 3PY 0.00001 -0.00031 -0.00314 -0.00004 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00131 40 4XX 0.00000 0.00007 0.00046 -0.00003 0.00000 41 4YY 0.00000 -0.00002 -0.00010 0.00000 0.00000 42 4ZZ 0.00000 0.00001 0.00002 0.00000 0.00000 43 4XY 0.00000 0.00002 0.00007 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 46 4 H 1S -0.00242 0.03915 0.05142 0.04676 0.00000 47 2S -0.00216 0.02521 0.02917 0.02869 0.00000 48 3PX -0.00017 0.00179 0.00039 0.00208 0.00000 49 3PY -0.00013 0.00154 0.00186 0.00006 0.00000 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00160 51 5 H 1S 0.00000 -0.00022 -0.00002 -0.00053 0.00000 52 2S 0.00022 -0.00381 -0.00080 -0.00755 0.00000 53 3PX 0.00000 0.00000 0.00000 -0.00001 0.00000 54 3PY 0.00000 0.00001 0.00001 0.00005 0.00000 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 56 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 2S -0.00001 0.00017 0.00046 0.00001 0.00020 58 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S -0.00001 0.00017 0.00046 0.00001 0.00021 63 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 8 O 1S 0.00000 -0.00007 -0.00074 -0.00008 0.00000 67 2S -0.00002 0.00076 0.01355 0.00202 0.00000 68 2PX -0.00037 0.01733 0.05224 0.01147 0.00000 69 2PY -0.00006 0.00269 0.01028 -0.00073 0.00000 70 2PZ 0.00000 0.00000 0.00000 0.00000 0.00283 71 3S -0.00013 -0.00364 0.01788 -0.00298 0.00000 72 3PX -0.00380 0.03368 0.04258 0.01351 0.00000 73 3PY -0.00092 0.00799 0.01525 -0.00440 0.00000 74 3PZ 0.00000 0.00000 0.00000 0.00000 0.00104 75 4XX -0.00021 0.00264 0.00025 0.00167 0.00000 76 4YY 0.00000 0.00010 0.00117 0.00000 0.00000 77 4ZZ 0.00000 -0.00045 -0.00051 0.00011 0.00000 78 4XY -0.00015 0.00151 0.00311 0.00024 0.00000 79 4XZ 0.00000 0.00000 0.00000 0.00000 0.00167 80 4YZ 0.00000 0.00000 0.00000 0.00000 0.00041 81 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 82 2S 0.00000 -0.00003 -0.00007 -0.00009 0.00000 83 2PX 0.00000 -0.00004 0.00005 -0.00031 0.00000 84 2PY 0.00000 -0.00020 -0.00015 -0.00035 0.00000 85 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00014 86 3S -0.00001 -0.00012 -0.00231 0.00132 0.00000 87 3PX 0.00004 -0.00075 0.00021 -0.00316 0.00000 88 3PY 0.00013 -0.00374 -0.00216 -0.00292 0.00000 89 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00408 90 4XX 0.00000 0.00000 0.00002 -0.00003 0.00000 91 4YY 0.00000 -0.00004 0.00001 -0.00005 0.00000 92 4ZZ 0.00000 0.00000 0.00000 -0.00002 0.00000 93 4XY 0.00000 0.00005 0.00003 0.00020 0.00000 94 4XZ 0.00000 0.00000 0.00000 0.00000 0.00003 95 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 6 7 8 9 10 6 3S 0.21267 7 3PX 0.00000 0.03172 8 3PY 0.00000 0.00000 0.03010 9 3PZ 0.00000 0.00000 0.00000 0.17740 10 4XX -0.00412 0.00000 0.00000 0.00000 0.00282 11 4YY -0.00032 0.00000 0.00000 0.00000 -0.00043 12 4ZZ -0.00664 0.00000 0.00000 0.00000 -0.00002 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 -0.00045 0.00000 -0.00111 0.00000 0.00001 17 2S 0.01063 0.00000 0.01447 0.00000 -0.00111 18 2PX 0.00000 0.00841 0.00000 0.00000 0.00000 19 2PY 0.03689 0.00000 0.01160 0.00000 -0.00262 20 2PZ 0.00000 0.00000 0.00000 0.05376 0.00000 21 3S -0.01243 0.00000 0.00579 0.00000 -0.00238 22 3PX 0.00000 0.00246 0.00000 0.00000 0.00000 23 3PY 0.00579 0.00000 0.00034 0.00000 -0.00199 24 3PZ 0.00000 0.00000 0.00000 0.08423 0.00000 25 4XX -0.00238 0.00000 -0.00199 0.00000 0.00007 26 4YY 0.00326 0.00000 0.00091 0.00000 -0.00001 27 4ZZ -0.00056 0.00000 -0.00048 0.00000 0.00001 28 4XY 0.00000 0.00033 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 0.00235 0.00000 31 3 C 1S 0.00008 0.00018 0.00006 0.00000 0.00000 32 2S -0.00148 -0.00141 -0.00072 0.00000 0.00006 33 2PX -0.00566 -0.00367 0.00047 0.00000 0.00038 34 2PY 0.00050 -0.00279 -0.00093 0.00000 0.00005 35 2PZ 0.00000 0.00000 0.00000 -0.00068 0.00000 36 3S -0.00136 -0.00094 -0.00161 0.00000 0.00003 37 3PX -0.00875 -0.00280 0.00004 0.00000 0.00065 38 3PY 0.00068 -0.00202 -0.00054 0.00000 -0.00015 39 3PZ 0.00000 0.00000 0.00000 -0.00476 0.00000 40 4XX -0.00003 0.00076 -0.00001 0.00000 0.00003 41 4YY -0.00022 -0.00073 0.00005 0.00000 0.00000 42 4ZZ 0.00020 0.00031 -0.00004 0.00000 0.00000 43 4XY 0.00003 -0.00022 -0.00009 0.00000 0.00002 44 4XZ 0.00000 0.00000 0.00000 -0.00013 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00008 0.00000 46 4 H 1S 0.04795 0.02219 0.01442 0.00000 -0.00048 47 2S 0.03980 0.01633 0.01396 0.00000 -0.00003 48 3PX 0.00077 -0.00012 0.00025 0.00000 0.00002 49 3PY 0.00073 0.00030 -0.00004 0.00000 -0.00015 50 3PZ 0.00000 0.00000 0.00000 0.00142 0.00000 51 5 H 1S -0.00378 -0.00038 -0.00296 0.00000 0.00001 52 2S -0.01314 -0.00070 -0.00780 0.00000 0.00051 53 3PX -0.00003 0.00001 -0.00003 0.00000 0.00000 54 3PY 0.00003 0.00003 0.00008 0.00000 0.00000 55 3PZ 0.00000 0.00000 0.00000 0.00017 0.00000 56 6 H 1S 0.00014 0.00027 -0.00005 0.00009 0.00000 57 2S 0.00105 0.00135 -0.00011 0.00159 -0.00003 58 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 7 H 1S 0.00014 0.00027 -0.00005 0.00009 0.00000 62 2S 0.00105 0.00135 -0.00011 0.00160 -0.00003 63 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 64 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 8 O 1S 0.00110 0.00060 -0.00037 0.00000 -0.00013 67 2S -0.01788 -0.00898 0.00404 0.00000 0.00286 68 2PX 0.00851 0.00637 0.00274 0.00000 0.00387 69 2PY 0.00246 -0.00139 0.00421 0.00000 0.00290 70 2PZ 0.00000 0.00000 0.00000 0.00167 0.00000 71 3S -0.04770 -0.01692 0.00472 0.00000 0.00328 72 3PX 0.01628 0.00402 0.00357 0.00000 0.00386 73 3PY 0.00727 -0.00231 0.01104 0.00000 0.00354 74 3PZ 0.00000 0.00000 0.00000 -0.00679 0.00000 75 4XX 0.00236 -0.00021 0.00054 0.00000 0.00005 76 4YY 0.00017 -0.00009 -0.00028 0.00000 0.00027 77 4ZZ -0.00043 0.00040 0.00010 0.00000 -0.00006 78 4XY 0.00039 0.00012 0.00018 0.00000 0.00014 79 4XZ 0.00000 0.00000 0.00000 0.00099 0.00000 80 4YZ 0.00000 0.00000 0.00000 0.00020 0.00000 81 9 O 1S -0.00013 0.00000 -0.00014 0.00000 0.00000 82 2S 0.00204 0.00039 0.00181 0.00000 0.00000 83 2PX -0.00029 0.00063 -0.00096 0.00000 0.00000 84 2PY -0.00432 0.00257 -0.00345 0.00000 0.00000 85 2PZ 0.00000 0.00000 0.00000 -0.00369 0.00000 86 3S 0.01160 -0.00278 0.00910 0.00000 -0.00013 87 3PX -0.00138 0.00073 -0.00299 0.00000 -0.00001 88 3PY -0.01673 0.00687 -0.00802 0.00000 -0.00014 89 3PZ 0.00000 0.00000 0.00000 -0.01894 0.00000 90 4XX 0.00000 0.00013 -0.00014 0.00000 0.00000 91 4YY -0.00064 0.00031 -0.00040 0.00000 0.00000 92 4ZZ -0.00003 -0.00006 -0.00011 0.00000 0.00000 93 4XY 0.00004 0.00007 0.00008 0.00000 -0.00001 94 4XZ 0.00000 0.00000 0.00000 0.00013 0.00000 95 4YZ 0.00000 0.00000 0.00000 -0.00013 0.00000 11 12 13 14 15 11 4YY 0.00119 12 4ZZ 0.00014 0.00118 13 4XY 0.00000 0.00000 0.00235 14 4XZ 0.00000 0.00000 0.00000 0.00126 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00124 16 2 C 1S -0.00035 0.00000 0.00000 0.00000 0.00000 17 2S 0.00394 -0.00045 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00189 0.00000 0.00000 19 2PY 0.00237 -0.00100 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00397 21 3S 0.00326 -0.00056 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00033 0.00000 0.00000 23 3PY 0.00091 -0.00048 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00235 25 4XX -0.00001 0.00001 0.00000 0.00000 0.00000 26 4YY -0.00016 -0.00008 0.00000 0.00000 0.00000 27 4ZZ -0.00008 0.00002 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 -0.00033 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00003 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00027 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S -0.00001 0.00000 0.00005 0.00000 0.00000 33 2PX -0.00004 0.00000 0.00017 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00008 0.00008 0.00014 0.00000 0.00000 37 3PX -0.00022 0.00010 0.00020 0.00000 0.00000 38 3PY 0.00003 0.00004 -0.00015 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00016 -0.00003 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S -0.00054 -0.00071 0.00363 0.00000 0.00000 47 2S -0.00049 -0.00063 0.00077 0.00000 0.00000 48 3PX -0.00007 -0.00004 0.00002 0.00000 0.00000 49 3PY 0.00001 -0.00003 0.00005 0.00000 0.00000 50 3PZ 0.00000 0.00000 0.00000 0.00001 -0.00009 51 5 H 1S 0.00001 0.00000 0.00005 0.00000 0.00000 52 2S -0.00028 0.00004 0.00019 0.00000 0.00000 53 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 2S 0.00001 0.00000 -0.00001 -0.00005 0.00001 58 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00001 0.00000 -0.00001 -0.00005 0.00001 63 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 8 O 1S 0.00001 0.00000 -0.00010 0.00000 0.00000 67 2S -0.00026 -0.00012 0.00180 0.00000 0.00000 68 2PX -0.00086 -0.00046 0.00304 0.00000 0.00000 69 2PY 0.00015 -0.00006 0.00025 0.00000 0.00000 70 2PZ 0.00000 0.00000 0.00000 0.00283 0.00062 71 3S -0.00039 -0.00057 0.00207 0.00000 0.00000 72 3PX -0.00238 -0.00208 0.00099 0.00000 0.00000 73 3PY -0.00062 -0.00042 0.00106 0.00000 0.00000 74 3PZ 0.00000 0.00000 0.00000 0.00447 0.00111 75 4XX -0.00004 -0.00007 0.00008 0.00000 0.00000 76 4YY -0.00004 0.00000 0.00002 0.00000 0.00000 77 4ZZ 0.00001 0.00003 -0.00001 0.00000 0.00000 78 4XY 0.00001 -0.00005 -0.00005 0.00000 0.00000 79 4XZ 0.00000 0.00000 0.00000 0.00012 -0.00002 80 4YZ 0.00000 0.00000 0.00000 0.00015 -0.00001 81 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 82 2S 0.00001 0.00000 0.00000 0.00000 0.00000 83 2PX 0.00002 0.00000 0.00004 0.00000 0.00000 84 2PY 0.00003 0.00000 0.00003 0.00000 0.00000 85 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 3S 0.00018 0.00003 0.00005 0.00000 0.00000 87 3PX 0.00026 0.00000 0.00026 0.00000 0.00000 88 3PY 0.00047 0.00002 0.00028 0.00000 0.00000 89 3PZ 0.00000 0.00000 0.00000 0.00010 -0.00008 90 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 91 4YY 0.00000 0.00000 0.00001 0.00000 0.00000 92 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 4XY 0.00001 0.00000 0.00001 0.00000 0.00000 94 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 2 C 1S 2.05199 17 2S -0.01455 0.33598 18 2PX 0.00000 0.00000 0.33975 19 2PY 0.00000 0.00000 0.00000 0.42970 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.39555 21 3S -0.02576 0.19481 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.04346 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.05506 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.14969 25 4XX -0.00123 -0.00351 0.00000 0.00000 0.00000 26 4YY -0.00134 -0.00188 0.00000 0.00000 0.00000 27 4ZZ -0.00086 -0.01275 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00019 -0.00042 -0.00018 0.00000 33 2PX 0.00000 -0.00072 -0.00129 -0.00027 0.00000 34 2PY 0.00000 -0.00003 -0.00061 -0.00001 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00009 36 3S 0.00012 -0.00128 -0.00277 -0.00120 0.00000 37 3PX 0.00038 -0.00413 -0.00379 -0.00125 0.00000 38 3PY 0.00001 -0.00031 -0.00314 -0.00004 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00131 40 4XX 0.00000 0.00007 0.00046 -0.00003 0.00000 41 4YY 0.00000 -0.00002 -0.00010 0.00000 0.00000 42 4ZZ 0.00000 0.00001 0.00002 0.00000 0.00000 43 4XY 0.00000 0.00002 0.00007 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 46 4 H 1S 0.00000 -0.00022 -0.00002 -0.00053 0.00000 47 2S 0.00022 -0.00381 -0.00080 -0.00755 0.00000 48 3PX 0.00000 0.00000 0.00000 -0.00001 0.00000 49 3PY 0.00000 0.00001 0.00001 0.00005 0.00000 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 51 5 H 1S -0.00242 0.03915 0.05141 0.04677 0.00000 52 2S -0.00216 0.02521 0.02916 0.02870 0.00000 53 3PX -0.00017 0.00178 0.00039 0.00208 0.00000 54 3PY -0.00013 0.00154 0.00186 0.00006 0.00000 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00160 56 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 2S -0.00001 0.00017 0.00046 0.00001 0.00020 58 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S -0.00001 0.00017 0.00046 0.00001 0.00021 63 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 8 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 67 2S 0.00000 -0.00003 -0.00007 -0.00009 0.00000 68 2PX 0.00000 -0.00004 0.00005 -0.00031 0.00000 69 2PY 0.00000 -0.00020 -0.00015 -0.00035 0.00000 70 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00014 71 3S -0.00001 -0.00012 -0.00231 0.00132 0.00000 72 3PX 0.00004 -0.00075 0.00021 -0.00315 0.00000 73 3PY 0.00013 -0.00374 -0.00216 -0.00293 0.00000 74 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00408 75 4XX 0.00000 0.00000 0.00002 -0.00003 0.00000 76 4YY 0.00000 -0.00004 0.00001 -0.00005 0.00000 77 4ZZ 0.00000 0.00000 0.00000 -0.00002 0.00000 78 4XY 0.00000 0.00005 0.00003 0.00020 0.00000 79 4XZ 0.00000 0.00000 0.00000 0.00000 0.00003 80 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 81 9 O 1S 0.00000 -0.00007 -0.00074 -0.00008 0.00000 82 2S -0.00002 0.00076 0.01355 0.00202 0.00000 83 2PX -0.00037 0.01733 0.05225 0.01146 0.00000 84 2PY -0.00006 0.00268 0.01027 -0.00073 0.00000 85 2PZ 0.00000 0.00000 0.00000 0.00000 0.00282 86 3S -0.00013 -0.00364 0.01788 -0.00298 0.00000 87 3PX -0.00380 0.03368 0.04259 0.01351 0.00000 88 3PY -0.00092 0.00799 0.01525 -0.00440 0.00000 89 3PZ 0.00000 0.00000 0.00000 0.00000 0.00104 90 4XX -0.00021 0.00264 0.00025 0.00167 0.00000 91 4YY 0.00000 0.00010 0.00117 0.00000 0.00000 92 4ZZ 0.00000 -0.00045 -0.00051 0.00011 0.00000 93 4XY -0.00015 0.00151 0.00311 0.00024 0.00000 94 4XZ 0.00000 0.00000 0.00000 0.00000 0.00167 95 4YZ 0.00000 0.00000 0.00000 0.00000 0.00041 21 22 23 24 25 21 3S 0.21268 22 3PX 0.00000 0.03172 23 3PY 0.00000 0.00000 0.03010 24 3PZ 0.00000 0.00000 0.00000 0.17741 25 4XX -0.00412 0.00000 0.00000 0.00000 0.00282 26 4YY -0.00032 0.00000 0.00000 0.00000 -0.00043 27 4ZZ -0.00664 0.00000 0.00000 0.00000 -0.00002 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 C 1S 0.00008 0.00018 0.00006 0.00000 0.00000 32 2S -0.00148 -0.00141 -0.00072 0.00000 0.00006 33 2PX -0.00566 -0.00367 0.00047 0.00000 0.00038 34 2PY 0.00050 -0.00279 -0.00093 0.00000 0.00005 35 2PZ 0.00000 0.00000 0.00000 -0.00068 0.00000 36 3S -0.00136 -0.00094 -0.00161 0.00000 0.00003 37 3PX -0.00875 -0.00280 0.00004 0.00000 0.00065 38 3PY 0.00068 -0.00202 -0.00054 0.00000 -0.00015 39 3PZ 0.00000 0.00000 0.00000 -0.00476 0.00000 40 4XX -0.00003 0.00076 -0.00001 0.00000 0.00003 41 4YY -0.00022 -0.00073 0.00005 0.00000 0.00000 42 4ZZ 0.00020 0.00031 -0.00004 0.00000 0.00000 43 4XY 0.00003 -0.00022 -0.00009 0.00000 0.00002 44 4XZ 0.00000 0.00000 0.00000 -0.00013 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00008 0.00000 46 4 H 1S -0.00378 -0.00038 -0.00296 0.00000 0.00001 47 2S -0.01314 -0.00070 -0.00780 0.00000 0.00051 48 3PX -0.00003 0.00001 -0.00003 0.00000 0.00000 49 3PY 0.00003 0.00003 0.00008 0.00000 0.00000 50 3PZ 0.00000 0.00000 0.00000 0.00017 0.00000 51 5 H 1S 0.04796 0.02219 0.01443 0.00000 -0.00048 52 2S 0.03980 0.01632 0.01397 0.00000 -0.00003 53 3PX 0.00077 -0.00012 0.00025 0.00000 0.00002 54 3PY 0.00073 0.00030 -0.00004 0.00000 -0.00015 55 3PZ 0.00000 0.00000 0.00000 0.00142 0.00000 56 6 H 1S 0.00014 0.00027 -0.00005 0.00009 0.00000 57 2S 0.00105 0.00135 -0.00011 0.00159 -0.00003 58 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 7 H 1S 0.00014 0.00027 -0.00005 0.00009 0.00000 62 2S 0.00105 0.00135 -0.00011 0.00160 -0.00003 63 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 64 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 8 O 1S -0.00013 0.00000 -0.00014 0.00000 0.00000 67 2S 0.00204 0.00039 0.00181 0.00000 0.00000 68 2PX -0.00029 0.00063 -0.00096 0.00000 0.00000 69 2PY -0.00432 0.00257 -0.00345 0.00000 0.00000 70 2PZ 0.00000 0.00000 0.00000 -0.00369 0.00000 71 3S 0.01160 -0.00278 0.00910 0.00000 -0.00013 72 3PX -0.00138 0.00073 -0.00298 0.00000 -0.00001 73 3PY -0.01674 0.00687 -0.00802 0.00000 -0.00014 74 3PZ 0.00000 0.00000 0.00000 -0.01894 0.00000 75 4XX 0.00000 0.00013 -0.00014 0.00000 0.00000 76 4YY -0.00064 0.00031 -0.00040 0.00000 0.00000 77 4ZZ -0.00003 -0.00006 -0.00011 0.00000 0.00000 78 4XY 0.00004 0.00007 0.00008 0.00000 -0.00001 79 4XZ 0.00000 0.00000 0.00000 0.00013 0.00000 80 4YZ 0.00000 0.00000 0.00000 -0.00013 0.00000 81 9 O 1S 0.00110 0.00060 -0.00037 0.00000 -0.00013 82 2S -0.01788 -0.00898 0.00403 0.00000 0.00286 83 2PX 0.00851 0.00637 0.00274 0.00000 0.00387 84 2PY 0.00246 -0.00139 0.00421 0.00000 0.00290 85 2PZ 0.00000 0.00000 0.00000 0.00167 0.00000 86 3S -0.04770 -0.01691 0.00472 0.00000 0.00328 87 3PX 0.01628 0.00403 0.00357 0.00000 0.00386 88 3PY 0.00727 -0.00231 0.01104 0.00000 0.00354 89 3PZ 0.00000 0.00000 0.00000 -0.00679 0.00000 90 4XX 0.00236 -0.00021 0.00054 0.00000 0.00005 91 4YY 0.00017 -0.00009 -0.00028 0.00000 0.00027 92 4ZZ -0.00043 0.00040 0.00010 0.00000 -0.00006 93 4XY 0.00039 0.00012 0.00018 0.00000 0.00014 94 4XZ 0.00000 0.00000 0.00000 0.00099 0.00000 95 4YZ 0.00000 0.00000 0.00000 0.00020 0.00000 26 27 28 29 30 26 4YY 0.00119 27 4ZZ 0.00014 0.00118 28 4XY 0.00000 0.00000 0.00235 29 4XZ 0.00000 0.00000 0.00000 0.00126 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00124 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S -0.00001 0.00000 0.00005 0.00000 0.00000 33 2PX -0.00004 0.00000 0.00017 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00008 0.00008 0.00014 0.00000 0.00000 37 3PX -0.00022 0.00010 0.00020 0.00000 0.00000 38 3PY 0.00003 0.00004 -0.00015 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00016 -0.00003 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S 0.00001 0.00000 0.00005 0.00000 0.00000 47 2S -0.00028 0.00004 0.00019 0.00000 0.00000 48 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 5 H 1S -0.00054 -0.00071 0.00363 0.00000 0.00000 52 2S -0.00049 -0.00063 0.00077 0.00000 0.00000 53 3PX -0.00007 -0.00004 0.00002 0.00000 0.00000 54 3PY 0.00001 -0.00003 0.00005 0.00000 0.00000 55 3PZ 0.00000 0.00000 0.00000 0.00001 -0.00009 56 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 2S 0.00001 0.00000 -0.00001 -0.00005 0.00001 58 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00001 0.00000 -0.00001 -0.00005 0.00001 63 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 8 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 67 2S 0.00001 0.00000 0.00000 0.00000 0.00000 68 2PX 0.00002 0.00000 0.00004 0.00000 0.00000 69 2PY 0.00003 0.00000 0.00003 0.00000 0.00000 70 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 3S 0.00018 0.00003 0.00005 0.00000 0.00000 72 3PX 0.00026 0.00000 0.00026 0.00000 0.00000 73 3PY 0.00047 0.00002 0.00028 0.00000 0.00000 74 3PZ 0.00000 0.00000 0.00000 0.00010 -0.00008 75 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 76 4YY 0.00000 0.00000 0.00001 0.00000 0.00000 77 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XY 0.00001 0.00000 0.00001 0.00000 0.00000 79 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 9 O 1S 0.00001 0.00000 -0.00010 0.00000 0.00000 82 2S -0.00026 -0.00012 0.00180 0.00000 0.00000 83 2PX -0.00086 -0.00046 0.00304 0.00000 0.00000 84 2PY 0.00015 -0.00006 0.00025 0.00000 0.00000 85 2PZ 0.00000 0.00000 0.00000 0.00283 0.00062 86 3S -0.00039 -0.00057 0.00207 0.00000 0.00000 87 3PX -0.00238 -0.00208 0.00099 0.00000 0.00000 88 3PY -0.00062 -0.00042 0.00106 0.00000 0.00000 89 3PZ 0.00000 0.00000 0.00000 0.00447 0.00111 90 4XX -0.00004 -0.00007 0.00008 0.00000 0.00000 91 4YY -0.00004 0.00000 0.00002 0.00000 0.00000 92 4ZZ 0.00001 0.00003 -0.00001 0.00000 0.00000 93 4XY 0.00001 -0.00005 -0.00005 0.00000 0.00000 94 4XZ 0.00000 0.00000 0.00000 0.00012 -0.00002 95 4YZ 0.00000 0.00000 0.00000 0.00015 -0.00001 31 32 33 34 35 31 3 C 1S 2.04997 32 2S -0.01476 0.35034 33 2PX 0.00000 0.00000 0.37802 34 2PY 0.00000 0.00000 0.00000 0.29126 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.46303 36 3S -0.02628 0.20148 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.07223 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.03739 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.08382 40 4XX -0.00117 -0.00398 0.00000 0.00000 0.00000 41 4YY -0.00103 -0.00723 0.00000 0.00000 0.00000 42 4ZZ -0.00108 -0.00601 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00020 0.00052 0.00015 0.00000 48 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 2S 0.00000 0.00020 0.00052 0.00015 0.00000 53 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 6 H 1S -0.00193 0.03429 0.02923 0.00000 0.07115 57 2S -0.00143 0.02025 0.01587 0.00000 0.04726 58 3PX -0.00007 0.00092 -0.00003 0.00000 0.00174 59 3PY 0.00000 0.00000 0.00000 0.00055 0.00000 60 3PZ -0.00017 0.00224 0.00159 0.00000 0.00064 61 7 H 1S -0.00193 0.03429 0.02916 0.00000 0.07121 62 2S -0.00143 0.02024 0.01583 0.00000 0.04730 63 3PX -0.00007 0.00092 -0.00003 0.00000 0.00174 64 3PY 0.00000 0.00000 0.00000 0.00055 0.00000 65 3PZ -0.00017 0.00224 0.00159 0.00000 0.00065 66 8 O 1S 0.00000 -0.00002 -0.00023 -0.00040 0.00000 67 2S -0.00001 0.00008 0.00456 0.00793 0.00000 68 2PX -0.00009 0.00496 0.00408 0.01972 0.00000 69 2PY -0.00020 0.01231 0.02159 0.02335 0.00000 70 2PZ 0.00000 0.00000 0.00000 0.00000 0.00003 71 3S 0.00071 -0.01249 0.00676 0.00847 0.00000 72 3PX -0.00065 0.00651 -0.00057 0.02093 0.00000 73 3PY -0.00305 0.02994 0.02991 0.02038 0.00000 74 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00421 75 4XX 0.00000 -0.00005 -0.00059 -0.00029 0.00000 76 4YY -0.00016 0.00272 0.00373 0.00195 0.00000 77 4ZZ 0.00000 -0.00022 -0.00026 -0.00026 0.00000 78 4XY -0.00013 0.00156 0.00016 0.00114 0.00000 79 4XZ 0.00000 0.00000 0.00000 0.00000 0.00067 80 4YZ 0.00000 0.00000 0.00000 0.00000 0.00089 81 9 O 1S 0.00000 -0.00002 -0.00023 -0.00040 0.00000 82 2S -0.00001 0.00008 0.00456 0.00794 0.00000 83 2PX -0.00009 0.00495 0.00407 0.01972 0.00000 84 2PY -0.00020 0.01231 0.02159 0.02335 0.00000 85 2PZ 0.00000 0.00000 0.00000 0.00000 0.00003 86 3S 0.00071 -0.01249 0.00676 0.00847 0.00000 87 3PX -0.00065 0.00651 -0.00057 0.02093 0.00000 88 3PY -0.00305 0.02994 0.02990 0.02039 0.00000 89 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00421 90 4XX 0.00000 -0.00005 -0.00059 -0.00029 0.00000 91 4YY -0.00016 0.00272 0.00373 0.00196 0.00000 92 4ZZ 0.00000 -0.00022 -0.00026 -0.00026 0.00000 93 4XY -0.00013 0.00156 0.00016 0.00114 0.00000 94 4XZ 0.00000 0.00000 0.00000 0.00000 0.00067 95 4YZ 0.00000 0.00000 0.00000 0.00000 0.00089 36 37 38 39 40 36 3S 0.20918 37 3PX 0.00000 0.04670 38 3PY 0.00000 0.00000 0.02288 39 3PZ 0.00000 0.00000 0.00000 0.05966 40 4XX -0.00228 0.00000 0.00000 0.00000 0.00163 41 4YY -0.00788 0.00000 0.00000 0.00000 -0.00020 42 4ZZ -0.00050 0.00000 0.00000 0.00000 0.00004 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S 0.00012 0.00022 0.00016 0.00000 0.00000 47 2S 0.00138 0.00223 0.00111 0.00000 -0.00001 48 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 5 H 1S 0.00012 0.00022 0.00016 0.00000 0.00000 52 2S 0.00138 0.00223 0.00111 0.00000 -0.00001 53 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 6 H 1S 0.04050 0.01540 0.00000 0.02676 -0.00066 57 2S 0.02845 0.01253 0.00000 0.01999 -0.00052 58 3PX 0.00035 0.00001 0.00000 0.00028 0.00000 59 3PY 0.00000 0.00000 0.00018 0.00000 0.00000 60 3PZ 0.00102 0.00033 0.00000 -0.00003 -0.00007 61 7 H 1S 0.04050 0.01536 0.00000 0.02678 -0.00066 62 2S 0.02846 0.01250 0.00000 0.02000 -0.00052 63 3PX 0.00035 0.00001 0.00000 0.00028 0.00000 64 3PY 0.00000 0.00000 0.00018 0.00000 0.00000 65 3PZ 0.00102 0.00033 0.00000 -0.00003 -0.00007 66 8 O 1S 0.00107 0.00016 -0.00014 0.00000 0.00001 67 2S -0.01655 -0.00199 0.00056 0.00000 -0.00014 68 2PX 0.00253 -0.00108 0.00862 0.00000 -0.00041 69 2PY 0.00958 0.00775 0.00077 0.00000 0.00138 70 2PZ 0.00000 0.00000 0.00000 0.00863 0.00000 71 3S -0.05834 -0.00513 -0.00241 0.00000 -0.00143 72 3PX 0.00100 -0.00362 0.01167 0.00000 -0.00103 73 3PY 0.02178 0.01235 -0.00002 0.00000 0.00273 74 3PZ 0.00000 0.00000 0.00000 0.02122 0.00000 75 4XX 0.00019 -0.00067 -0.00012 0.00000 0.00000 76 4YY 0.00265 0.00161 0.00030 0.00000 0.00023 77 4ZZ -0.00003 -0.00009 0.00006 0.00000 -0.00001 78 4XY 0.00048 -0.00002 0.00009 0.00000 -0.00009 79 4XZ 0.00000 0.00000 0.00000 0.00016 0.00000 80 4YZ 0.00000 0.00000 0.00000 0.00064 0.00000 81 9 O 1S 0.00107 0.00016 -0.00014 0.00000 0.00001 82 2S -0.01656 -0.00199 0.00056 0.00000 -0.00014 83 2PX 0.00253 -0.00108 0.00862 0.00000 -0.00041 84 2PY 0.00958 0.00775 0.00077 0.00000 0.00138 85 2PZ 0.00000 0.00000 0.00000 0.00863 0.00000 86 3S -0.05834 -0.00513 -0.00241 0.00000 -0.00143 87 3PX 0.00100 -0.00362 0.01167 0.00000 -0.00103 88 3PY 0.02178 0.01235 -0.00002 0.00000 0.00273 89 3PZ 0.00000 0.00000 0.00000 0.02122 0.00000 90 4XX 0.00019 -0.00067 -0.00012 0.00000 0.00000 91 4YY 0.00265 0.00161 0.00030 0.00000 0.00023 92 4ZZ -0.00003 -0.00009 0.00006 0.00000 -0.00001 93 4XY 0.00048 -0.00002 0.00009 0.00000 -0.00009 94 4XZ 0.00000 0.00000 0.00000 0.00016 0.00000 95 4YZ 0.00000 0.00000 0.00000 0.00064 0.00000 41 42 43 44 45 41 4YY 0.00334 42 4ZZ -0.00048 0.00182 43 4XY 0.00000 0.00000 0.00360 44 4XZ 0.00000 0.00000 0.00000 0.00278 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00142 46 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 48 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 53 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 6 H 1S -0.00140 0.00171 0.00000 0.00434 0.00000 57 2S -0.00273 0.00201 0.00000 0.00133 0.00000 58 3PX 0.00000 -0.00008 0.00000 0.00002 0.00000 59 3PY 0.00000 0.00000 -0.00006 0.00000 0.00003 60 3PZ -0.00005 0.00002 0.00000 0.00005 0.00000 61 7 H 1S -0.00140 0.00172 0.00000 0.00433 0.00000 62 2S -0.00273 0.00202 0.00000 0.00133 0.00000 63 3PX 0.00000 -0.00008 0.00000 0.00002 0.00000 64 3PY 0.00000 0.00000 -0.00006 0.00000 0.00003 65 3PZ -0.00005 0.00002 0.00000 0.00005 0.00000 66 8 O 1S -0.00008 0.00000 -0.00009 0.00000 0.00000 67 2S 0.00197 -0.00019 0.00196 0.00000 0.00000 68 2PX 0.00285 -0.00025 0.00084 0.00000 0.00000 69 2PY -0.00043 -0.00032 0.00465 0.00000 0.00000 70 2PZ 0.00000 0.00000 0.00000 0.00128 0.00151 71 3S 0.00607 -0.00152 0.00158 0.00000 0.00000 72 3PX 0.00387 -0.00125 0.00001 0.00000 0.00000 73 3PY -0.00068 -0.00186 0.00198 0.00000 0.00000 74 3PZ 0.00000 0.00000 0.00000 0.00241 0.00262 75 4XX -0.00020 0.00004 0.00000 0.00000 0.00000 76 4YY -0.00004 -0.00009 0.00032 0.00000 0.00000 77 4ZZ -0.00002 0.00002 -0.00005 0.00000 0.00000 78 4XY 0.00020 -0.00004 0.00002 0.00000 0.00000 79 4XZ 0.00000 0.00000 0.00000 -0.00004 -0.00006 80 4YZ 0.00000 0.00000 0.00000 0.00011 0.00015 81 9 O 1S -0.00008 0.00000 -0.00009 0.00000 0.00000 82 2S 0.00197 -0.00019 0.00196 0.00000 0.00000 83 2PX 0.00285 -0.00025 0.00084 0.00000 0.00000 84 2PY -0.00043 -0.00032 0.00465 0.00000 0.00000 85 2PZ 0.00000 0.00000 0.00000 0.00128 0.00151 86 3S 0.00607 -0.00152 0.00158 0.00000 0.00000 87 3PX 0.00387 -0.00125 0.00001 0.00000 0.00000 88 3PY -0.00068 -0.00186 0.00198 0.00000 0.00000 89 3PZ 0.00000 0.00000 0.00000 0.00241 0.00263 90 4XX -0.00020 0.00004 0.00000 0.00000 0.00000 91 4YY -0.00004 -0.00009 0.00032 0.00000 0.00000 92 4ZZ -0.00002 0.00002 -0.00005 0.00000 0.00000 93 4XY 0.00020 -0.00004 0.00002 0.00000 0.00000 94 4XZ 0.00000 0.00000 0.00000 -0.00004 -0.00006 95 4YZ 0.00000 0.00000 0.00000 0.00011 0.00015 46 47 48 49 50 46 4 H 1S 0.21829 47 2S 0.10510 0.13007 48 3PX 0.00000 0.00000 0.00038 49 3PY 0.00000 0.00000 0.00000 0.00031 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00027 51 5 H 1S 0.00000 0.00002 0.00000 0.00000 0.00000 52 2S 0.00002 0.00087 0.00000 -0.00002 0.00000 53 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 3PY 0.00000 -0.00002 0.00000 0.00000 0.00000 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 2S 0.00000 -0.00016 0.00000 0.00000 0.00000 58 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00016 0.00000 0.00000 0.00000 63 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 8 O 1S 0.00000 0.00017 0.00000 0.00000 0.00000 67 2S -0.00006 -0.00259 0.00000 0.00000 0.00000 68 2PX -0.00014 -0.00347 0.00001 0.00000 0.00000 69 2PY -0.00001 -0.00015 0.00000 0.00000 0.00000 70 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 3S -0.00253 -0.01409 0.00001 0.00000 0.00000 72 3PX -0.00214 -0.00910 0.00027 -0.00002 0.00000 73 3PY -0.00015 -0.00042 -0.00001 -0.00003 0.00000 74 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 75 4XX 0.00012 0.00042 0.00001 0.00000 0.00000 76 4YY 0.00000 0.00011 0.00000 0.00000 0.00000 77 4ZZ 0.00000 0.00010 0.00000 0.00000 0.00000 78 4XY 0.00001 0.00007 0.00000 0.00000 0.00000 79 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 82 2S 0.00000 0.00003 0.00000 0.00000 0.00000 83 2PX 0.00000 0.00011 0.00000 0.00000 0.00000 84 2PY 0.00000 0.00016 0.00000 0.00000 0.00000 85 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 3S 0.00001 0.00006 0.00000 0.00000 0.00000 87 3PX 0.00003 0.00092 0.00000 0.00000 0.00000 88 3PY 0.00003 0.00141 0.00000 0.00000 0.00000 89 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 91 4YY 0.00000 0.00002 0.00000 0.00000 0.00000 92 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 94 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 5 H 1S 0.21829 52 2S 0.10510 0.13007 53 3PX 0.00000 0.00000 0.00038 54 3PY 0.00000 0.00000 0.00000 0.00031 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00027 56 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 2S 0.00000 -0.00016 0.00000 0.00000 0.00000 58 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00016 0.00000 0.00000 0.00000 63 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 8 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 67 2S 0.00000 0.00003 0.00000 0.00000 0.00000 68 2PX 0.00000 0.00011 0.00000 0.00000 0.00000 69 2PY 0.00000 0.00016 0.00000 0.00000 0.00000 70 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 3S 0.00001 0.00006 0.00000 0.00000 0.00000 72 3PX 0.00003 0.00092 0.00000 0.00000 0.00000 73 3PY 0.00003 0.00141 0.00000 0.00000 0.00000 74 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 76 4YY 0.00000 0.00002 0.00000 0.00000 0.00000 77 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 79 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 9 O 1S 0.00000 0.00017 0.00000 0.00000 0.00000 82 2S -0.00006 -0.00259 0.00000 0.00000 0.00000 83 2PX -0.00014 -0.00347 0.00001 0.00000 0.00000 84 2PY -0.00001 -0.00015 0.00000 0.00000 0.00000 85 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 3S -0.00253 -0.01409 0.00001 0.00000 0.00000 87 3PX -0.00214 -0.00910 0.00027 -0.00002 0.00000 88 3PY -0.00015 -0.00042 -0.00001 -0.00003 0.00000 89 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 90 4XX 0.00012 0.00042 0.00001 0.00000 0.00000 91 4YY 0.00000 0.00011 0.00000 0.00000 0.00000 92 4ZZ 0.00000 0.00010 0.00000 0.00000 0.00000 93 4XY 0.00001 0.00007 0.00000 0.00000 0.00000 94 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 6 H 1S 0.22772 57 2S 0.12463 0.19257 58 3PX 0.00000 0.00000 0.00022 59 3PY 0.00000 0.00000 0.00000 0.00006 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00038 61 7 H 1S -0.00071 -0.01248 0.00000 0.00000 0.00007 62 2S -0.01248 -0.04936 0.00000 0.00000 0.00009 63 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 3PZ 0.00007 0.00009 0.00000 0.00000 0.00001 66 8 O 1S 0.00000 0.00004 0.00000 0.00000 0.00000 67 2S -0.00005 -0.00071 0.00000 0.00000 0.00000 68 2PX -0.00009 -0.00152 0.00000 0.00000 0.00000 69 2PY -0.00003 -0.00110 0.00000 0.00000 0.00000 70 2PZ -0.00013 -0.00395 0.00000 0.00000 0.00000 71 3S -0.00172 -0.00326 0.00002 0.00001 -0.00002 72 3PX -0.00166 -0.00440 0.00005 0.00006 0.00000 73 3PY -0.00052 -0.00337 0.00008 0.00004 0.00000 74 3PZ -0.00330 -0.01692 -0.00001 0.00005 0.00000 75 4XX 0.00004 0.00034 0.00000 0.00000 0.00000 76 4YY 0.00000 -0.00025 0.00000 0.00000 0.00000 77 4ZZ 0.00000 0.00004 0.00000 0.00000 0.00000 78 4XY 0.00002 -0.00002 0.00000 0.00000 0.00000 79 4XZ 0.00005 0.00018 0.00000 0.00000 0.00000 80 4YZ 0.00001 -0.00006 0.00000 0.00000 0.00000 81 9 O 1S 0.00000 0.00004 0.00000 0.00000 0.00000 82 2S -0.00005 -0.00071 0.00000 0.00000 0.00000 83 2PX -0.00009 -0.00152 0.00000 0.00000 0.00000 84 2PY -0.00003 -0.00110 0.00000 0.00000 0.00000 85 2PZ -0.00013 -0.00395 0.00000 0.00000 0.00000 86 3S -0.00172 -0.00326 0.00002 0.00001 -0.00002 87 3PX -0.00166 -0.00440 0.00005 0.00006 0.00000 88 3PY -0.00052 -0.00337 0.00008 0.00004 0.00000 89 3PZ -0.00330 -0.01692 -0.00001 0.00005 0.00000 90 4XX 0.00004 0.00034 0.00000 0.00000 0.00000 91 4YY 0.00000 -0.00025 0.00000 0.00000 0.00000 92 4ZZ 0.00000 0.00004 0.00000 0.00000 0.00000 93 4XY 0.00002 -0.00002 0.00000 0.00000 0.00000 94 4XZ 0.00005 0.00018 0.00000 0.00000 0.00000 95 4YZ 0.00001 -0.00006 0.00000 0.00000 0.00000 61 62 63 64 65 61 7 H 1S 0.22772 62 2S 0.12465 0.19267 63 3PX 0.00000 0.00000 0.00022 64 3PY 0.00000 0.00000 0.00000 0.00006 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.00038 66 8 O 1S 0.00000 0.00004 0.00000 0.00000 0.00000 67 2S -0.00005 -0.00071 0.00000 0.00000 0.00000 68 2PX -0.00009 -0.00152 0.00000 0.00000 0.00000 69 2PY -0.00003 -0.00110 0.00000 0.00000 0.00000 70 2PZ -0.00013 -0.00396 0.00000 0.00000 0.00000 71 3S -0.00172 -0.00326 0.00002 0.00001 -0.00002 72 3PX -0.00166 -0.00440 0.00005 0.00006 0.00000 73 3PY -0.00052 -0.00337 0.00008 0.00004 0.00000 74 3PZ -0.00331 -0.01695 -0.00001 0.00005 0.00000 75 4XX 0.00004 0.00034 0.00000 0.00000 0.00000 76 4YY 0.00000 -0.00025 0.00000 0.00000 0.00000 77 4ZZ 0.00000 0.00004 0.00000 0.00000 0.00000 78 4XY 0.00002 -0.00002 0.00000 0.00000 0.00000 79 4XZ 0.00005 0.00018 0.00000 0.00000 0.00000 80 4YZ 0.00001 -0.00006 0.00000 0.00000 0.00000 81 9 O 1S 0.00000 0.00004 0.00000 0.00000 0.00000 82 2S -0.00005 -0.00071 0.00000 0.00000 0.00000 83 2PX -0.00009 -0.00152 0.00000 0.00000 0.00000 84 2PY -0.00003 -0.00110 0.00000 0.00000 0.00000 85 2PZ -0.00013 -0.00396 0.00000 0.00000 0.00000 86 3S -0.00172 -0.00326 0.00002 0.00001 -0.00002 87 3PX -0.00166 -0.00440 0.00005 0.00006 0.00000 88 3PY -0.00052 -0.00337 0.00008 0.00004 0.00000 89 3PZ -0.00331 -0.01695 -0.00001 0.00005 0.00000 90 4XX 0.00004 0.00034 0.00000 0.00000 0.00000 91 4YY 0.00000 -0.00025 0.00000 0.00000 0.00000 92 4ZZ 0.00000 0.00004 0.00000 0.00000 0.00000 93 4XY 0.00002 -0.00002 0.00000 0.00000 0.00000 94 4XZ 0.00005 0.00018 0.00000 0.00000 0.00000 95 4YZ 0.00001 -0.00006 0.00000 0.00000 0.00000 66 67 68 69 70 66 8 O 1S 2.07554 67 2S -0.04162 0.50517 68 2PX 0.00000 0.00000 0.53700 69 2PY 0.00000 0.00000 0.00000 0.65987 70 2PZ 0.00000 0.00000 0.00000 0.00000 0.83114 71 3S -0.04065 0.45007 0.00000 0.00000 0.00000 72 3PX 0.00000 0.00000 0.14065 0.00000 0.00000 73 3PY 0.00000 0.00000 0.00000 0.21123 0.00000 74 3PZ 0.00000 0.00000 0.00000 0.00000 0.29913 75 4XX -0.00060 0.00164 0.00000 0.00000 0.00000 76 4YY -0.00043 -0.00442 0.00000 0.00000 0.00000 77 4ZZ -0.00038 -0.00599 0.00000 0.00000 0.00000 78 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 79 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 82 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 83 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 2PY 0.00000 -0.00001 0.00000 -0.00008 0.00000 85 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 3S -0.00001 0.00035 0.00000 -0.00108 0.00000 87 3PX 0.00000 0.00000 -0.00002 0.00000 0.00000 88 3PY 0.00002 -0.00054 0.00000 -0.00599 0.00000 89 3PZ 0.00000 0.00000 0.00000 0.00000 0.00038 90 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 91 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 92 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 94 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 71 3S 0.72908 72 3PX 0.00000 0.14880 73 3PY 0.00000 0.00000 0.27013 74 3PZ 0.00000 0.00000 0.00000 0.43284 75 4XX 0.00160 0.00000 0.00000 0.00000 0.00094 76 4YY -0.01148 0.00000 0.00000 0.00000 -0.00015 77 4ZZ -0.00773 0.00000 0.00000 0.00000 0.00003 78 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 79 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 9 O 1S -0.00001 0.00000 0.00002 0.00000 0.00000 82 2S 0.00035 0.00000 -0.00054 0.00000 0.00000 83 2PX 0.00000 -0.00002 0.00000 0.00000 0.00000 84 2PY -0.00108 0.00000 -0.00599 0.00000 0.00000 85 2PZ 0.00000 0.00000 0.00000 0.00038 0.00000 86 3S 0.00594 0.00000 -0.00514 0.00000 -0.00001 87 3PX 0.00000 0.00013 0.00000 0.00000 0.00000 88 3PY -0.00514 0.00000 -0.02464 0.00000 -0.00014 89 3PZ 0.00000 0.00000 0.00000 0.00357 0.00000 90 4XX -0.00001 0.00000 -0.00014 0.00000 0.00000 91 4YY -0.00026 0.00000 0.00005 0.00000 0.00000 92 4ZZ 0.00001 0.00000 0.00003 0.00000 0.00000 93 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 94 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 4YZ 0.00000 0.00000 0.00000 0.00001 0.00000 76 77 78 79 80 76 4YY 0.00290 77 4ZZ -0.00010 0.00060 78 4XY 0.00000 0.00000 0.00167 79 4XZ 0.00000 0.00000 0.00000 0.00058 80 4YZ 0.00000 0.00000 0.00000 0.00000 0.00150 81 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 82 2S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 85 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 3S -0.00026 0.00001 0.00000 0.00000 0.00000 87 3PX 0.00000 0.00000 -0.00001 0.00000 0.00000 88 3PY 0.00005 0.00003 0.00000 0.00000 0.00000 89 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 90 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 91 4YY 0.00003 0.00000 0.00000 0.00000 0.00000 92 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 94 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 81 9 O 1S 2.07554 82 2S -0.04162 0.50517 83 2PX 0.00000 0.00000 0.53700 84 2PY 0.00000 0.00000 0.00000 0.65986 85 2PZ 0.00000 0.00000 0.00000 0.00000 0.83115 86 3S -0.04065 0.45006 0.00000 0.00000 0.00000 87 3PX 0.00000 0.00000 0.14066 0.00000 0.00000 88 3PY 0.00000 0.00000 0.00000 0.21123 0.00000 89 3PZ 0.00000 0.00000 0.00000 0.00000 0.29913 90 4XX -0.00060 0.00164 0.00000 0.00000 0.00000 91 4YY -0.00043 -0.00442 0.00000 0.00000 0.00000 92 4ZZ -0.00038 -0.00599 0.00000 0.00000 0.00000 93 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 94 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 87 88 89 90 86 3S 0.72907 87 3PX 0.00000 0.14881 88 3PY 0.00000 0.00000 0.27012 89 3PZ 0.00000 0.00000 0.00000 0.43284 90 4XX 0.00160 0.00000 0.00000 0.00000 0.00094 91 4YY -0.01148 0.00000 0.00000 0.00000 -0.00015 92 4ZZ -0.00773 0.00000 0.00000 0.00000 0.00003 93 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 94 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 92 93 94 95 91 4YY 0.00290 92 4ZZ -0.00010 0.00060 93 4XY 0.00000 0.00000 0.00167 94 4XZ 0.00000 0.00000 0.00000 0.00058 95 4YZ 0.00000 0.00000 0.00000 0.00000 0.00150 Gross orbital populations: 1 1 1 C 1S 1.99170 2 2S 0.70981 3 2PX 0.62094 4 2PY 0.76862 5 2PZ 0.64591 6 3S 0.43279 7 3PX 0.10438 8 3PY 0.15416 9 3PZ 0.44034 10 4XX 0.00667 11 4YY 0.00214 12 4ZZ -0.02641 13 4XY 0.01919 14 4XZ 0.00905 15 4YZ 0.00936 16 2 C 1S 1.99170 17 2S 0.70981 18 2PX 0.62091 19 2PY 0.76862 20 2PZ 0.64592 21 3S 0.43280 22 3PX 0.10438 23 3PY 0.15417 24 3PZ 0.44035 25 4XX 0.00667 26 4YY 0.00214 27 4ZZ -0.02641 28 4XY 0.01919 29 4XZ 0.00905 30 4YZ 0.00936 31 3 C 1S 1.99196 32 2S 0.71766 33 2PX 0.66152 34 2PY 0.52826 35 2PZ 0.78177 36 3S 0.42833 37 3PX 0.15969 38 3PY 0.09079 39 3PZ 0.28696 40 4XX -0.00348 41 4YY 0.00314 42 4ZZ -0.00886 43 4XY 0.02556 44 4XZ 0.02153 45 4YZ 0.01012 46 4 H 1S 0.53262 47 2S 0.33255 48 3PX 0.00551 49 3PY 0.00465 50 3PZ 0.00336 51 5 H 1S 0.53262 52 2S 0.33255 53 3PX 0.00551 54 3PY 0.00465 55 3PZ 0.00336 56 6 H 1S 0.54473 57 2S 0.33749 58 3PX 0.00365 59 3PY 0.00109 60 3PZ 0.00608 61 7 H 1S 0.54473 62 2S 0.33753 63 3PX 0.00365 64 3PY 0.00109 65 3PZ 0.00609 66 8 O 1S 1.99238 67 2S 0.90053 68 2PX 0.81572 69 2PY 0.95698 70 2PZ 1.13805 71 3S 1.00905 72 3PX 0.40793 73 3PY 0.56328 74 3PZ 0.69439 75 4XX 0.00993 76 4YY -0.00046 77 4ZZ -0.01523 78 4XY 0.01106 79 4XZ 0.00469 80 4YZ 0.00381 81 9 O 1S 1.99238 82 2S 0.90053 83 2PX 0.81572 84 2PY 0.95697 85 2PZ 1.13806 86 3S 1.00904 87 3PX 0.40794 88 3PY 0.56326 89 3PZ 0.69439 90 4XX 0.00993 91 4YY -0.00046 92 4ZZ -0.01523 93 4XY 0.01106 94 4XZ 0.00469 95 4YZ 0.00381 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.754414 0.635102 -0.058644 0.384050 -0.040611 0.005073 2 C 0.635102 4.754432 -0.058644 -0.040612 0.384049 0.005073 3 C -0.058644 -0.058644 4.529843 0.006078 0.006078 0.371827 4 H 0.384050 -0.040612 0.006078 0.559508 0.000866 -0.000168 5 H -0.040611 0.384049 0.006078 0.000866 0.559506 -0.000168 6 H 0.005073 0.005073 0.371827 -0.000168 -0.000168 0.670216 7 H 0.005078 0.005078 0.371791 -0.000168 -0.000168 -0.074727 8 O 0.250275 -0.046081 0.263306 -0.033621 0.002767 -0.042043 9 O -0.046080 0.250270 0.263316 0.002767 -0.033621 -0.042044 7 8 9 1 C 0.005078 0.250275 -0.046080 2 C 0.005078 -0.046081 0.250270 3 C 0.371791 0.263306 0.263316 4 H -0.000168 -0.033621 0.002767 5 H -0.000168 0.002767 -0.033621 6 H -0.074727 -0.042043 -0.042044 7 H 0.670359 -0.042081 -0.042082 8 O -0.042081 8.179333 -0.039751 9 O -0.042082 -0.039751 8.179327 Mulliken charges: 1 1 C 0.111344 2 C 0.111333 3 C 0.305049 4 H 0.121300 5 H 0.121301 6 H 0.106960 7 H 0.106921 8 O -0.492104 9 O -0.492103 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.232644 2 C 0.232634 3 C 0.518930 8 O -0.492104 9 O -0.492103 Electronic spatial extent (au): = 298.1471 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5762 Y= 0.0000 Z= 0.0006 Tot= 0.5762 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.1066 YY= -30.9505 ZZ= -29.4147 XY= -0.0003 XZ= -0.0004 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7173 YY= -3.1265 ZZ= -1.5908 XY= -0.0003 XZ= -0.0004 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.6166 YYY= 0.0008 ZZZ= -0.0018 XYY= -6.2964 XXY= -0.0006 XXZ= -0.0007 XZZ= 3.4796 YZZ= -0.0002 YYZ= 0.0008 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -167.7372 YYYY= -156.1530 ZZZZ= -33.6899 XXXY= 0.0008 XXXZ= -0.0037 YYYX= -0.0010 YYYZ= -0.0002 ZZZX= 0.0025 ZZZY= 0.0003 XXYY= -47.3125 XXZZ= -36.7334 YYZZ= -32.2556 XXYZ= -0.0006 YYXZ= 0.0003 ZZXY= 0.0001 N-N= 1.773300030315D+02 E-N=-9.796852362963D+02 KE= 2.647849817683D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.177039 29.026856 2 O -19.177035 29.027104 3 O -10.293971 15.889267 4 O -10.234478 15.874035 5 O -10.233567 15.888195 6 O -1.107623 2.297993 7 O -1.013719 2.788410 8 O -0.770186 1.770657 9 O -0.649588 1.926072 10 O -0.614152 1.773709 11 O -0.538017 1.342100 12 O -0.501131 1.254198 13 O -0.450923 1.612831 14 O -0.443224 1.787630 15 O -0.388659 2.020061 16 O -0.357481 2.535099 17 O -0.353543 1.347315 18 O -0.347568 2.235869 19 O -0.192208 1.995090 20 V 0.041101 1.660194 21 V 0.111241 1.848051 22 V 0.118613 1.004027 23 V 0.129672 1.383553 24 V 0.142877 1.876253 25 V 0.166067 1.411984 26 V 0.166897 1.107457 27 V 0.189389 2.551030 28 V 0.326131 1.725907 29 V 0.391100 2.434977 30 V 0.482426 1.792226 31 V 0.517631 1.927644 32 V 0.525255 2.569811 33 V 0.545870 2.658739 34 V 0.582816 1.856796 35 V 0.603555 2.577525 36 V 0.622422 2.157601 37 V 0.664720 2.018603 38 V 0.725201 2.052429 39 V 0.797187 2.422990 40 V 0.802021 2.608019 41 V 0.816679 2.714345 42 V 0.851116 2.317907 43 V 0.888346 2.599454 44 V 0.950954 3.461295 45 V 0.998538 2.438663 46 V 1.027839 2.427858 47 V 1.054068 2.678927 48 V 1.063073 3.195108 49 V 1.120009 2.691814 50 V 1.209419 2.635364 51 V 1.325604 2.466444 52 V 1.339908 3.224409 53 V 1.351426 2.479411 54 V 1.406249 2.521685 55 V 1.504175 2.828189 56 V 1.535718 2.610880 57 V 1.685904 2.856402 58 V 1.697162 2.715323 59 V 1.825850 3.062528 60 V 1.864551 3.505739 61 V 1.876325 3.381216 62 V 1.883827 3.074820 63 V 1.918152 2.934481 64 V 1.924930 3.710728 65 V 1.941371 3.505450 66 V 2.045736 3.116860 67 V 2.058127 3.112301 68 V 2.080834 3.347850 69 V 2.081639 3.555902 70 V 2.244735 3.386040 71 V 2.383033 3.344439 72 V 2.386792 3.810496 73 V 2.440219 3.949579 74 V 2.463567 3.655741 75 V 2.478731 3.658653 76 V 2.527783 4.099196 77 V 2.531688 3.637429 78 V 2.620442 4.305039 79 V 2.694383 3.795860 80 V 2.726912 4.119390 81 V 2.741044 4.317695 82 V 2.815417 3.988364 83 V 2.819937 4.395822 84 V 2.943203 4.255731 85 V 2.996833 4.859091 86 V 3.147522 4.903949 87 V 3.231810 4.972662 88 V 3.259741 5.263477 89 V 3.396088 5.053869 90 V 3.717943 6.251566 91 V 3.947516 10.542614 92 V 4.062779 10.954488 93 V 4.251400 10.319076 94 V 4.438044 9.862979 95 V 4.608416 9.312812 Total kinetic energy from orbitals= 2.647849817683D+02 1|1| IMPERIAL COLLEGE-CHWS-263|FOpt|RB3LYP|6-31G(d,p)|C3H4O2|AD5215|27 -Nov-2017|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=gr id=ultrafine gfprint pop=full||Title Card Required||0,1|C,-0.983059190 4,-0.6641482418,0.0000962437|C,-0.9829287605,0.6643711979,0.0000614052 |C,1.1565584639,-0.0001016121,0.0001137573|H,-1.7790988675,-1.39052517 94,0.0002385087|H,-1.778800633,1.3909293557,0.0000954026|H,1.7860722,- 0.000160641,-0.9011871365|H,1.785464854,-0.0001976722,0.9018599832|O,0 .3140244487,-1.1569648737,-0.0001956277|O,0.3142784848,1.1569156667,-0 .0001685364||Version=EM64W-G09RevD.01|State=1-A|HF=-267.1161059|RMSD=4 .851e-009|RMSF=1.470e-004|Dipole=-0.2266891,0.000022,0.000255|Quadrupo le=3.5072104,-2.3244967,-1.1827137,-0.0006104,-0.0002983,-0.0002056|PG =C01 [X(C3H4O2)]||@ THE ONE-EYED VIEW OF OUR UNIVERSE SAYS YOU MUST NOT LOOK FAR AFIELD FOR PROBLEMS. SUCH PROBLEMS MAY NEVER ARRIVE. INSTEAD, TEND TO THE WOLF WITHIN YOUR FENCES. THE PACKS RANGING OUTSIDE MAY NOT EVEN EXIST. -- THE AZHAR BOOK SHAMRA I:4 CHILDREN OF DUNE, BY FRANK HERBERT Job cpu time: 0 days 0 hours 2 minutes 4.0 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 27 17:08:02 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: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\13_diox_BL.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.9830591904,-0.6641482418,0.0000962437 C,0,-0.9829287605,0.6643711979,0.0000614052 C,0,1.1565584639,-0.0001016121,0.0001137573 H,0,-1.7790988675,-1.3905251794,0.0002385087 H,0,-1.778800633,1.3909293557,0.0000954026 H,0,1.7860722,-0.000160641,-0.9011871365 H,0,1.785464854,-0.0001976722,0.9018599832 O,0,0.3140244487,-1.1569648737,-0.0001956277 O,0,0.3142784848,1.1569156667,-0.0001685364 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3285 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.0776 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.3875 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.0776 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.3876 calculate D2E/DX2 analytically ! ! R6 R(3,6) 1.0994 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0994 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.4312 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.4311 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 132.3857 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 110.7983 calculate D2E/DX2 analytically ! ! A3 A(4,1,8) 116.816 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 132.3876 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 110.7972 calculate D2E/DX2 analytically ! ! A6 A(5,2,9) 116.8152 calculate D2E/DX2 analytically ! ! A7 A(6,3,7) 110.1745 calculate D2E/DX2 analytically ! ! A8 A(6,3,8) 109.6869 calculate D2E/DX2 analytically ! ! A9 A(6,3,9) 109.6873 calculate D2E/DX2 analytically ! ! A10 A(7,3,8) 109.6867 calculate D2E/DX2 analytically ! ! A11 A(7,3,9) 109.6886 calculate D2E/DX2 analytically ! ! A12 A(8,3,9) 107.8808 calculate D2E/DX2 analytically ! ! A13 A(1,8,3) 105.2617 calculate D2E/DX2 analytically ! ! A14 A(2,9,3) 105.2621 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,5) -0.0051 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,9) -179.9993 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,5) 179.9904 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.0039 calculate D2E/DX2 analytically ! ! D5 D(2,1,8,3) 0.0223 calculate D2E/DX2 analytically ! ! D6 D(4,1,8,3) -179.9815 calculate D2E/DX2 analytically ! ! D7 D(1,2,9,3) -0.0163 calculate D2E/DX2 analytically ! ! D8 D(5,2,9,3) 179.9885 calculate D2E/DX2 analytically ! ! D9 D(6,3,8,1) -119.4639 calculate D2E/DX2 analytically ! ! D10 D(7,3,8,1) 119.4018 calculate D2E/DX2 analytically ! ! D11 D(9,3,8,1) -0.0317 calculate D2E/DX2 analytically ! ! D12 D(6,3,9,2) 119.4615 calculate D2E/DX2 analytically ! ! D13 D(7,3,9,2) -119.4028 calculate D2E/DX2 analytically ! ! D14 D(8,3,9,2) 0.0296 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 -0.983059 -0.664148 0.000096 2 6 0 -0.982929 0.664371 0.000061 3 6 0 1.156558 -0.000102 0.000114 4 1 0 -1.779099 -1.390525 0.000239 5 1 0 -1.778801 1.390929 0.000095 6 1 0 1.786072 -0.000161 -0.901187 7 1 0 1.785465 -0.000198 0.901860 8 8 0 0.314024 -1.156965 -0.000196 9 8 0 0.314278 1.156916 -0.000169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328519 0.000000 3 C 2.240295 2.240297 0.000000 4 H 1.077638 2.203744 3.248286 0.000000 5 H 2.203758 1.077636 3.248276 2.781455 0.000000 6 H 2.986851 2.986841 1.099377 3.931428 3.931381 7 H 2.986425 2.986452 1.099395 3.930909 3.930954 8 O 1.387550 2.235923 1.431152 2.106114 3.297223 9 O 2.235925 1.387569 1.431127 3.297224 2.106120 6 7 8 9 6 H 0.000000 7 H 1.803047 0.000000 8 O 2.077717 2.077727 0.000000 9 O 2.077700 2.077729 2.313881 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 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 -0.987844 -0.664223 0.000104 2 6 0 -0.987801 0.664296 0.000069 3 6 0 1.151730 -0.000036 0.000121 4 1 0 -1.783836 -1.390652 0.000246 5 1 0 -1.783721 1.390802 0.000103 6 1 0 1.781244 -0.000054 -0.901180 7 1 0 1.780636 -0.000091 0.901867 8 8 0 0.309272 -1.156955 -0.000188 9 8 0 0.309374 1.156926 -0.000161 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8908652 8.5737034 4.4918059 Standard basis: 6-31G(d,p) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.866754762787 -1.255199869118 0.000195704901 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 -1.866754762787 -1.255199869118 0.000195704901 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 -1.866754762787 -1.255199869118 0.000195704901 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.866754762787 -1.255199869118 0.000195704901 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.866673256758 1.255338045090 0.000129869639 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 -1.866673256758 1.255338045090 0.000129869639 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 -1.866673256758 1.255338045090 0.000129869639 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.866673256758 1.255338045090 0.000129869639 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 2.176454165357 -0.000067912043 0.000228800803 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 C3 Shell 10 SP 3 bf 32 - 35 2.176454165357 -0.000067912043 0.000228800803 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 C3 Shell 11 SP 1 bf 36 - 39 2.176454165357 -0.000067912043 0.000228800803 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 2.176454165357 -0.000067912043 0.000228800803 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 -3.370961541297 -2.627952196819 0.000464546852 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 -3.370961541297 -2.627952196819 0.000464546852 0.1612777588D+00 0.1000000000D+01 Atom H4 Shell 15 P 1 bf 48 - 50 -3.370961541297 -2.627952196819 0.000464546852 0.1100000000D+01 0.1000000000D+01 Atom H5 Shell 16 S 3 bf 51 - 51 -3.370743350704 2.628235151344 0.000194115397 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 17 S 1 bf 52 - 52 -3.370743350704 2.628235151344 0.000194115397 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 18 P 1 bf 53 - 55 -3.370743350704 2.628235151344 0.000194115397 0.1100000000D+01 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 56 - 56 3.366062728127 -0.000101289779 -1.702983051817 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 57 - 57 3.366062728127 -0.000101289779 -1.702983051817 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 21 P 1 bf 58 - 60 3.366062728127 -0.000101289779 -1.702983051817 0.1100000000D+01 0.1000000000D+01 Atom H7 Shell 22 S 3 bf 61 - 61 3.364915015234 -0.000171344095 1.704282209063 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 23 S 1 bf 62 - 62 3.364915015234 -0.000171344095 1.704282209063 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 24 P 1 bf 63 - 65 3.364915015234 -0.000171344095 1.704282209063 0.1100000000D+01 0.1000000000D+01 Atom O8 Shell 25 S 6 bf 66 - 66 0.584439277539 -2.186327267814 -0.000355852072 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O8 Shell 26 SP 3 bf 67 - 70 0.584439277539 -2.186327267814 -0.000355852072 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O8 Shell 27 SP 1 bf 71 - 74 0.584439277539 -2.186327267814 -0.000355852072 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 28 D 1 bf 75 - 80 0.584439277539 -2.186327267814 -0.000355852072 0.8000000000D+00 0.1000000000D+01 Atom O9 Shell 29 S 6 bf 81 - 81 0.584632006682 2.186273279785 -0.000304656871 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O9 Shell 30 SP 3 bf 82 - 85 0.584632006682 2.186273279785 -0.000304656871 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O9 Shell 31 SP 1 bf 86 - 89 0.584632006682 2.186273279785 -0.000304656871 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 32 D 1 bf 90 - 95 0.584632006682 2.186273279785 -0.000304656871 0.8000000000D+00 0.1000000000D+01 There are 95 symmetry adapted cartesian basis functions of A symmetry. There are 95 symmetry adapted basis functions of A symmetry. 95 basis functions, 168 primitive gaussians, 95 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.3300030315 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 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= 95 RedAO= T EigKep= 2.20D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\13_diox_BL.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=11363506. 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) = -267.116105869 A.U. after 1 cycles NFock= 1 Conv=0.68D-08 -V/T= 2.0088 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 95 NBasis= 95 NAE= 19 NBE= 19 NFC= 0 NFV= 0 NROrb= 95 NOA= 19 NOB= 19 NVA= 76 NVB= 76 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 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=111111111 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=11316890. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 27 vectors produced by pass 0 Test12= 4.81D-15 3.33D-09 XBig12= 4.68D+01 5.52D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 4.81D-15 3.33D-09 XBig12= 1.27D+01 9.58D-01. 27 vectors produced by pass 2 Test12= 4.81D-15 3.33D-09 XBig12= 9.73D-02 9.75D-02. 27 vectors produced by pass 3 Test12= 4.81D-15 3.33D-09 XBig12= 1.96D-04 3.57D-03. 27 vectors produced by pass 4 Test12= 4.81D-15 3.33D-09 XBig12= 4.71D-07 1.61D-04. 23 vectors produced by pass 5 Test12= 4.81D-15 3.33D-09 XBig12= 3.96D-10 3.97D-06. 3 vectors produced by pass 6 Test12= 4.81D-15 3.33D-09 XBig12= 3.03D-13 1.37D-07. 1 vectors produced by pass 7 Test12= 4.81D-15 3.33D-09 XBig12= 2.52D-16 3.73D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 162 with 30 vectors. Isotropic polarizability for W= 0.000000 33.61 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) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17704 -19.17704 -10.29397 -10.23448 -10.23357 Alpha occ. eigenvalues -- -1.10762 -1.01372 -0.77019 -0.64959 -0.61415 Alpha occ. eigenvalues -- -0.53802 -0.50113 -0.45092 -0.44322 -0.38866 Alpha occ. eigenvalues -- -0.35748 -0.35354 -0.34757 -0.19221 Alpha virt. eigenvalues -- 0.04110 0.11124 0.11861 0.12967 0.14288 Alpha virt. eigenvalues -- 0.16607 0.16690 0.18939 0.32613 0.39110 Alpha virt. eigenvalues -- 0.48243 0.51763 0.52525 0.54587 0.58282 Alpha virt. eigenvalues -- 0.60356 0.62242 0.66472 0.72520 0.79719 Alpha virt. eigenvalues -- 0.80202 0.81668 0.85112 0.88835 0.95095 Alpha virt. eigenvalues -- 0.99854 1.02784 1.05407 1.06307 1.12001 Alpha virt. eigenvalues -- 1.20942 1.32560 1.33991 1.35143 1.40625 Alpha virt. eigenvalues -- 1.50418 1.53572 1.68590 1.69716 1.82585 Alpha virt. eigenvalues -- 1.86455 1.87632 1.88383 1.91815 1.92493 Alpha virt. eigenvalues -- 1.94137 2.04574 2.05813 2.08083 2.08164 Alpha virt. eigenvalues -- 2.24473 2.38303 2.38679 2.44022 2.46357 Alpha virt. eigenvalues -- 2.47873 2.52778 2.53169 2.62044 2.69438 Alpha virt. eigenvalues -- 2.72691 2.74104 2.81542 2.81994 2.94320 Alpha virt. eigenvalues -- 2.99683 3.14752 3.23181 3.25974 3.39609 Alpha virt. eigenvalues -- 3.71794 3.94752 4.06278 4.25140 4.43804 Alpha virt. eigenvalues -- 4.60842 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17704 -19.17704 -10.29397 -10.23448 -10.23357 1 1 C 1S 0.00001 -0.00001 -0.00009 0.70241 -0.70157 2 2S 0.00020 0.00020 -0.00034 0.03423 -0.03488 3 2PX 0.00031 0.00014 0.00004 0.00076 -0.00073 4 2PY -0.00012 -0.00012 -0.00017 -0.00048 -0.00006 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00191 -0.00087 0.00053 -0.00452 0.01154 7 3PX -0.00177 -0.00011 0.00115 -0.00011 -0.00030 8 3PY 0.00027 0.00049 0.00082 0.00007 0.00312 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00016 0.00002 0.00018 -0.00647 0.00604 11 4YY 0.00016 -0.00006 -0.00001 -0.00653 0.00607 12 4ZZ 0.00003 -0.00002 -0.00013 -0.00697 0.00678 13 4XY -0.00002 -0.00010 0.00002 0.00002 -0.00016 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 -0.00001 0.00000 -0.00009 0.70122 0.70276 17 2S -0.00011 0.00025 -0.00034 0.03417 0.03494 18 2PX -0.00024 0.00025 0.00004 0.00076 0.00073 19 2PY -0.00006 0.00015 0.00017 0.00048 -0.00006 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.00147 -0.00150 0.00053 -0.00450 -0.01155 22 3PX 0.00161 -0.00074 0.00115 -0.00011 0.00030 23 3PY 0.00007 -0.00055 -0.00082 -0.00008 0.00312 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00014 0.00007 0.00018 -0.00646 -0.00605 26 4YY -0.00017 0.00000 -0.00001 -0.00652 -0.00608 27 4ZZ -0.00003 -0.00001 -0.00013 -0.00696 -0.00679 28 4XY 0.00001 0.00010 -0.00002 -0.00002 -0.00016 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 C 1S 0.00001 0.00003 0.99305 0.00001 0.00000 32 2S 0.00006 0.00031 0.04847 -0.00051 0.00000 33 2PX -0.00004 -0.00024 -0.00101 -0.00018 0.00000 34 2PY -0.00042 0.00008 0.00000 0.00000 -0.00003 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00050 -0.00264 -0.01328 0.00294 0.00000 37 3PX 0.00015 0.00080 0.00038 -0.00201 0.00000 38 3PY 0.00115 -0.00022 0.00000 0.00000 -0.00049 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00004 0.00021 -0.00863 0.00028 0.00000 41 4YY 0.00007 0.00039 -0.00869 0.00006 0.00000 42 4ZZ 0.00002 0.00011 -0.00874 -0.00007 0.00000 43 4XY 0.00020 -0.00004 0.00000 0.00000 -0.00005 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S -0.00002 0.00013 0.00007 -0.00048 0.00042 47 2S -0.00030 0.00018 0.00068 0.00109 -0.00107 48 3PX -0.00003 0.00001 -0.00001 -0.00015 0.00028 49 3PY -0.00007 0.00000 0.00000 -0.00002 0.00006 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 5 H 1S 0.00007 0.00011 0.00007 -0.00048 -0.00042 52 2S 0.00034 0.00006 0.00068 0.00109 0.00107 53 3PX 0.00003 0.00000 -0.00001 -0.00015 -0.00028 54 3PY -0.00006 0.00002 0.00000 0.00002 0.00006 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 6 H 1S 0.00002 0.00012 -0.00017 -0.00013 0.00000 57 2S 0.00000 0.00001 0.00257 0.00013 0.00000 58 3PX 0.00001 0.00006 0.00000 0.00013 0.00000 59 3PY 0.00002 0.00000 0.00000 0.00000 0.00003 60 3PZ -0.00001 -0.00005 -0.00008 0.00005 0.00000 61 7 H 1S 0.00002 0.00012 -0.00017 -0.00013 0.00000 62 2S 0.00000 0.00001 0.00257 0.00013 0.00000 63 3PX 0.00001 0.00006 0.00000 0.00013 0.00000 64 3PY 0.00002 0.00000 0.00000 0.00000 0.00003 65 3PZ 0.00001 0.00005 0.00008 -0.00005 0.00000 66 8 O 1S 0.81937 0.56048 -0.00006 0.00006 0.00004 67 2S 0.02125 0.01463 0.00004 0.00051 -0.00014 68 2PX -0.00025 -0.00015 -0.00010 0.00003 0.00000 69 2PY 0.00076 0.00050 0.00001 0.00008 0.00003 70 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 3S 0.01087 0.00700 0.00106 -0.00221 -0.00033 72 3PX -0.00030 -0.00009 0.00057 0.00033 -0.00096 73 3PY 0.00028 0.00026 -0.00053 -0.00113 0.00016 74 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4XX -0.00676 -0.00462 -0.00021 -0.00016 0.00052 76 4YY -0.00678 -0.00467 -0.00054 0.00017 0.00012 77 4ZZ -0.00673 -0.00455 0.00014 0.00048 -0.00023 78 4XY -0.00002 0.00000 -0.00025 0.00010 -0.00030 79 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 9 O 1S -0.56046 0.81938 -0.00006 0.00006 -0.00004 82 2S -0.01450 0.02134 0.00004 0.00051 0.00014 83 2PX 0.00018 -0.00023 -0.00010 0.00003 0.00000 84 2PY 0.00053 -0.00074 -0.00001 -0.00008 0.00003 85 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 3S -0.00759 0.01047 0.00106 -0.00221 0.00033 87 3PX 0.00025 -0.00019 0.00057 0.00033 0.00096 88 3PY 0.00017 -0.00034 0.00053 0.00113 0.00016 89 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4XX 0.00463 -0.00676 -0.00021 -0.00016 -0.00052 91 4YY 0.00463 -0.00681 -0.00054 0.00017 -0.00012 92 4ZZ 0.00462 -0.00668 0.00014 0.00048 0.00023 93 4XY -0.00001 0.00001 0.00025 -0.00010 -0.00030 94 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -1.10762 -1.01372 -0.77019 -0.64959 -0.61415 1 1 C 1S -0.05911 -0.04469 -0.13145 -0.06916 0.09849 2 2S 0.10937 0.08577 0.26407 0.13997 -0.20544 3 2PX 0.07626 0.07592 0.00009 -0.11699 -0.00254 4 2PY 0.00986 -0.04794 0.08213 0.16838 0.14622 5 2PZ -0.00001 -0.00002 -0.00001 0.00004 0.00001 6 3S 0.03580 -0.01367 0.16990 0.10903 -0.17076 7 3PX -0.00553 -0.03861 -0.00787 -0.03238 0.01928 8 3PY -0.00116 -0.02490 0.01257 0.02813 0.03473 9 3PZ 0.00000 0.00001 0.00000 0.00001 0.00000 10 4XX 0.01075 0.01338 -0.00811 -0.01618 -0.00232 11 4YY -0.00199 -0.01019 0.00569 0.00603 0.00805 12 4ZZ -0.00942 -0.00696 -0.01434 -0.00411 0.01072 13 4XY -0.00359 -0.00915 -0.00006 0.01084 0.00288 14 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S -0.05911 0.04468 -0.13145 -0.06916 -0.09848 17 2S 0.10936 -0.08577 0.26408 0.13998 0.20543 18 2PX 0.07626 -0.07592 0.00009 -0.11700 0.00256 19 2PY -0.00987 -0.04793 -0.08213 -0.16836 0.14623 20 2PZ -0.00001 0.00001 0.00000 0.00004 -0.00001 21 3S 0.03580 0.01367 0.16990 0.10904 0.17076 22 3PX -0.00553 0.03860 -0.00787 -0.03238 -0.01927 23 3PY 0.00116 -0.02491 -0.01257 -0.02813 0.03473 24 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 25 4XX 0.01075 -0.01338 -0.00811 -0.01618 0.00232 26 4YY -0.00199 0.01019 0.00569 0.00603 -0.00805 27 4ZZ -0.00942 0.00696 -0.01434 -0.00411 -0.01072 28 4XY 0.00359 -0.00914 0.00006 -0.01084 0.00288 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 C 1S -0.08185 0.00000 0.11448 -0.12749 0.00000 32 2S 0.15975 -0.00001 -0.24188 0.27102 0.00000 33 2PX -0.08694 0.00000 -0.00375 0.08442 -0.00001 34 2PY 0.00001 -0.12533 0.00000 -0.00001 -0.22116 35 2PZ -0.00002 0.00000 0.00002 0.00003 -0.00001 36 3S 0.01960 0.00000 -0.16126 0.23848 0.00000 37 3PX 0.01336 0.00000 -0.00802 0.03051 0.00000 38 3PY 0.00000 -0.00399 0.00000 0.00000 -0.05314 39 3PZ 0.00001 0.00000 0.00000 0.00002 0.00000 40 4XX 0.00507 0.00000 0.01079 -0.00733 0.00000 41 4YY 0.00714 0.00000 -0.00394 -0.01295 0.00000 42 4ZZ -0.01474 0.00000 0.00848 -0.00139 0.00000 43 4XY 0.00000 0.02475 0.00000 0.00000 0.01981 44 4XZ 0.00001 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00001 0.00000 0.00000 0.00001 46 4 H 1S 0.01287 0.01465 0.07292 0.04734 -0.12912 47 2S -0.00349 -0.01297 0.01880 0.01414 -0.05838 48 3PX 0.00238 0.00354 0.00500 0.00090 -0.00804 49 3PY 0.00084 0.00081 0.00567 0.00488 -0.00511 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 5 H 1S 0.01287 -0.01464 0.07292 0.04734 0.12912 52 2S -0.00349 0.01297 0.01880 0.01413 0.05838 53 3PX 0.00238 -0.00354 0.00500 0.00090 0.00804 54 3PY -0.00084 0.00081 -0.00567 -0.00488 -0.00511 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 6 H 1S 0.02598 0.00000 -0.07490 0.11880 0.00000 57 2S 0.00350 0.00000 -0.02046 0.04150 0.00000 58 3PX -0.00398 0.00000 0.00402 -0.00396 0.00000 59 3PY 0.00000 -0.00135 0.00000 0.00000 -0.00273 60 3PZ 0.00364 0.00000 -0.00652 0.00803 0.00000 61 7 H 1S 0.02598 0.00000 -0.07488 0.11880 0.00000 62 2S 0.00349 0.00000 -0.02045 0.04148 0.00000 63 3PX -0.00398 0.00000 0.00401 -0.00395 0.00000 64 3PY 0.00000 -0.00135 0.00000 0.00000 -0.00273 65 3PZ -0.00364 0.00000 0.00652 -0.00803 0.00000 66 8 O 1S -0.13085 -0.15241 0.02024 0.06995 -0.02752 67 2S 0.28240 0.33421 -0.04833 -0.16663 0.06588 68 2PX -0.02429 -0.03381 -0.15728 0.11158 0.25617 69 2PY 0.08771 0.06277 -0.03158 0.08966 0.05705 70 2PZ 0.00003 0.00003 0.00000 0.00002 0.00000 71 3S 0.28945 0.36111 -0.05054 -0.20561 0.07953 72 3PX -0.00837 -0.02466 -0.07515 0.04299 0.12559 73 3PY 0.05489 0.03914 -0.01373 0.05342 0.02329 74 3PZ 0.00001 0.00002 0.00000 0.00001 0.00000 75 4XX 0.00285 0.00481 0.00600 -0.00075 -0.00871 76 4YY 0.00752 -0.00016 -0.00567 0.00994 0.00433 77 4ZZ -0.01029 -0.00947 -0.00124 -0.00197 0.00086 78 4XY 0.00060 -0.00170 -0.01584 0.00317 0.01104 79 4XZ 0.00000 0.00000 -0.00001 0.00000 0.00001 80 4YZ 0.00001 0.00000 0.00000 0.00000 0.00000 81 9 O 1S -0.13085 0.15241 0.02024 0.06996 0.02752 82 2S 0.28240 -0.33421 -0.04832 -0.16664 -0.06587 83 2PX -0.02429 0.03380 -0.15728 0.11157 -0.25617 84 2PY -0.08771 0.06277 0.03160 -0.08966 0.05707 85 2PZ 0.00002 -0.00003 0.00000 0.00003 -0.00001 86 3S 0.28945 -0.36111 -0.05052 -0.20562 -0.07951 87 3PX -0.00838 0.02466 -0.07515 0.04298 -0.12559 88 3PY -0.05489 0.03914 0.01373 -0.05342 0.02330 89 3PZ 0.00001 -0.00001 0.00000 0.00001 0.00000 90 4XX 0.00285 -0.00481 0.00601 -0.00075 0.00871 91 4YY 0.00752 0.00016 -0.00567 0.00994 -0.00433 92 4ZZ -0.01029 0.00947 -0.00124 -0.00197 -0.00086 93 4XY -0.00060 -0.00170 0.01584 -0.00317 0.01104 94 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 O O O O O Eigenvalues -- -0.53802 -0.50113 -0.45092 -0.44322 -0.38866 1 1 C 1S -0.01193 0.00001 -0.04126 -0.00675 -0.01433 2 2S 0.02498 -0.00001 0.08412 0.02040 0.03100 3 2PX -0.15890 0.00009 -0.24448 0.22611 -0.00331 4 2PY -0.22222 -0.00009 -0.07559 -0.03579 0.31558 5 2PZ 0.00002 0.10557 0.00008 -0.00013 0.00001 6 3S 0.05007 0.00000 0.12334 0.01780 0.05475 7 3PX -0.04261 0.00004 -0.06559 0.07688 -0.01041 8 3PY -0.06328 -0.00002 -0.00465 -0.01408 0.06822 9 3PZ 0.00000 0.04959 0.00003 -0.00005 0.00001 10 4XX -0.00306 0.00001 -0.00971 0.00459 -0.02017 11 4YY 0.00129 0.00000 0.00239 -0.00207 0.00975 12 4ZZ 0.00002 0.00000 -0.00068 -0.00300 0.00136 13 4XY -0.00744 0.00000 0.02700 -0.00721 -0.00978 14 4XZ 0.00000 0.01030 0.00001 -0.00001 0.00000 15 4YZ 0.00000 0.00236 -0.00001 0.00000 0.00000 16 2 C 1S -0.01193 0.00001 0.04126 -0.00674 -0.01433 17 2S 0.02499 -0.00001 -0.08413 0.02039 0.03100 18 2PX -0.15888 0.00010 0.24447 0.22611 -0.00335 19 2PY 0.22224 0.00009 -0.07563 0.03577 -0.31557 20 2PZ 0.00000 0.10557 -0.00004 -0.00012 0.00005 21 3S 0.05008 -0.00002 -0.12334 0.01779 0.05475 22 3PX -0.04260 0.00003 0.06559 0.07688 -0.01042 23 3PY 0.06328 0.00003 -0.00466 0.01408 -0.06821 24 3PZ 0.00000 0.04959 -0.00002 -0.00005 0.00003 25 4XX -0.00306 0.00001 0.00972 0.00459 -0.02017 26 4YY 0.00129 0.00000 -0.00239 -0.00207 0.00975 27 4ZZ 0.00002 0.00000 0.00068 -0.00300 0.00136 28 4XY 0.00744 0.00000 0.02700 0.00721 0.00978 29 4XZ 0.00000 0.01030 -0.00001 -0.00001 0.00001 30 4YZ 0.00000 -0.00237 -0.00001 0.00000 0.00000 31 3 C 1S -0.01434 -0.00002 0.00000 -0.02940 0.04128 32 2S 0.03186 0.00004 0.00000 0.06011 -0.10353 33 2PX 0.21631 -0.00002 0.00000 0.30816 0.18042 34 2PY -0.00001 -0.00002 -0.20977 -0.00002 0.00000 35 2PZ 0.00000 0.37960 -0.00003 -0.00003 0.00009 36 3S 0.04687 0.00006 0.00000 0.07959 -0.11228 37 3PX 0.06958 -0.00002 0.00000 0.10859 0.07442 38 3PY 0.00000 -0.00001 -0.09255 0.00000 0.00000 39 3PZ -0.00001 0.15677 -0.00001 -0.00002 0.00004 40 4XX -0.01664 0.00000 0.00000 0.01014 -0.01279 41 4YY -0.00180 -0.00001 0.00000 -0.03534 0.01034 42 4ZZ 0.01058 0.00001 0.00000 0.02003 0.00545 43 4XY 0.00000 0.00000 0.00981 0.00000 0.00000 44 4XZ -0.00001 0.00289 0.00000 -0.00001 -0.00001 45 4YZ 0.00000 0.00000 0.00001 0.00000 0.00000 46 4 H 1S 0.14463 0.00000 0.19866 -0.07945 -0.13356 47 2S 0.09430 0.00000 0.16272 -0.06749 -0.14326 48 3PX 0.00633 0.00000 0.00405 0.00008 -0.00476 49 3PY 0.00441 0.00000 0.00562 -0.00416 0.00120 50 3PZ 0.00000 0.00196 0.00000 0.00000 0.00000 51 5 H 1S 0.14463 -0.00001 -0.19866 -0.07945 -0.13355 52 2S 0.09430 -0.00001 -0.16273 -0.06749 -0.14325 53 3PX 0.00633 0.00000 -0.00405 0.00008 -0.00476 54 3PY -0.00441 0.00000 0.00562 0.00416 -0.00119 55 3PZ 0.00000 0.00196 0.00000 0.00000 0.00000 56 6 H 1S 0.07308 -0.15992 0.00001 0.14283 0.01297 57 2S 0.04943 -0.10260 0.00001 0.10520 0.03202 58 3PX -0.00003 0.00598 0.00000 0.00121 0.00175 59 3PY 0.00000 0.00000 -0.00292 0.00000 0.00000 60 3PZ 0.00406 -0.00250 0.00000 0.00619 0.00095 61 7 H 1S 0.07303 0.16002 -0.00001 0.14269 0.01300 62 2S 0.04941 0.10266 -0.00001 0.10509 0.03204 63 3PX -0.00003 -0.00598 0.00000 0.00122 0.00175 64 3PY 0.00000 0.00000 -0.00292 0.00000 0.00000 65 3PZ -0.00406 -0.00251 0.00000 -0.00619 -0.00095 66 8 O 1S -0.03076 0.00002 0.01629 0.02853 -0.04675 67 2S 0.07021 -0.00003 -0.03726 -0.06210 0.09335 68 2PX 0.00512 -0.00010 0.25590 -0.28543 0.10880 69 2PY -0.20623 -0.00004 0.02727 -0.02725 -0.26673 70 2PZ -0.00002 0.23688 0.00004 -0.00009 -0.00004 71 3S 0.10109 -0.00008 -0.07830 -0.12874 0.21539 72 3PX 0.00986 -0.00005 0.13213 -0.15549 0.07601 73 3PY -0.12197 -0.00003 0.00760 -0.01227 -0.16398 74 3PZ -0.00001 0.13983 0.00002 -0.00006 -0.00002 75 4XX 0.01177 0.00000 0.00312 0.01039 -0.00045 76 4YY -0.01851 0.00000 0.00160 -0.00258 -0.01928 77 4ZZ 0.00393 0.00001 0.00110 0.00148 -0.00078 78 4XY 0.01096 0.00000 0.01115 -0.01135 -0.00024 79 4XZ 0.00000 -0.00068 0.00000 0.00000 0.00000 80 4YZ -0.00001 0.01739 0.00000 -0.00001 0.00000 81 9 O 1S -0.03076 0.00001 -0.01630 0.02853 -0.04675 82 2S 0.07021 -0.00002 0.03727 -0.06209 0.09335 83 2PX 0.00514 -0.00013 -0.25590 -0.28542 0.10883 84 2PY 0.20623 0.00005 0.02731 0.02730 0.26674 85 2PZ -0.00002 0.23688 -0.00006 -0.00010 0.00004 86 3S 0.10109 -0.00006 0.07832 -0.12871 0.21539 87 3PX 0.00987 -0.00006 -0.13213 -0.15548 0.07603 88 3PY 0.12196 0.00003 0.00762 0.01229 0.16399 89 3PZ -0.00001 0.13983 -0.00003 -0.00006 0.00003 90 4XX 0.01177 0.00000 -0.00312 0.01039 -0.00045 91 4YY -0.01851 0.00000 -0.00161 -0.00258 -0.01928 92 4ZZ 0.00393 0.00001 -0.00110 0.00148 -0.00078 93 4XY -0.01097 0.00000 0.01115 0.01135 0.00024 94 4XZ 0.00000 -0.00068 0.00000 0.00000 0.00000 95 4YZ 0.00000 -0.01739 0.00000 0.00001 0.00000 16 17 18 19 20 O O O O V Eigenvalues -- -0.35748 -0.35354 -0.34757 -0.19221 0.04110 1 1 C 1S -0.03267 0.00000 -0.00007 0.00000 0.00000 2 2S 0.07530 -0.00001 0.00017 0.00002 0.00000 3 2PX 0.09194 -0.00011 0.00013 -0.00004 0.00008 4 2PY -0.00268 0.00001 -0.00003 0.00001 0.00003 5 2PZ 0.00030 -0.27471 -0.12431 -0.30936 0.44445 6 3S 0.11732 -0.00001 0.00027 0.00000 0.00007 7 3PX -0.02680 -0.00006 -0.00011 -0.00005 0.00012 8 3PY 0.05817 0.00002 0.00013 -0.00002 0.00006 9 3PZ 0.00023 -0.16119 -0.09221 -0.22750 0.61843 10 4XX 0.01321 0.00000 0.00003 0.00001 0.00000 11 4YY -0.01300 0.00000 -0.00003 0.00000 0.00000 12 4ZZ -0.00310 0.00000 0.00000 -0.00001 0.00000 13 4XY 0.00450 0.00000 0.00002 0.00000 0.00000 14 4XZ 0.00003 -0.00946 -0.01489 0.01456 -0.00637 15 4YZ -0.00002 -0.00876 0.00999 -0.02089 -0.02234 16 2 C 1S 0.03267 0.00001 0.00008 0.00000 0.00000 17 2S -0.07530 -0.00003 -0.00018 0.00002 0.00000 18 2PX -0.09196 -0.00009 -0.00014 -0.00003 -0.00001 19 2PY -0.00266 -0.00003 0.00003 -0.00003 0.00001 20 2PZ -0.00024 -0.27460 0.12454 -0.30937 -0.44445 21 3S -0.11732 -0.00004 -0.00028 0.00000 -0.00006 22 3PX 0.02680 -0.00003 0.00011 -0.00005 0.00001 23 3PY 0.05817 -0.00001 0.00014 -0.00001 0.00003 24 3PZ -0.00019 -0.16111 0.09235 -0.22750 -0.61843 25 4XX -0.01320 0.00000 -0.00003 0.00000 0.00000 26 4YY 0.01300 0.00000 0.00003 0.00000 0.00000 27 4ZZ 0.00310 0.00000 0.00000 -0.00001 0.00000 28 4XY 0.00450 0.00000 0.00002 0.00001 0.00000 29 4XZ -0.00003 -0.00944 0.01489 0.01456 0.00637 30 4YZ -0.00002 0.00877 0.00998 0.02089 -0.02234 31 3 C 1S 0.00000 -0.00001 0.00000 0.00000 0.00001 32 2S 0.00000 0.00002 0.00001 0.00002 -0.00002 33 2PX -0.00002 -0.00009 -0.00001 0.00001 0.00001 34 2PY -0.19237 -0.00004 -0.00042 -0.00001 0.00018 35 2PZ -0.00004 0.28189 -0.00012 -0.08920 0.00000 36 3S 0.00000 0.00003 0.00001 0.00000 -0.00005 37 3PX -0.00001 -0.00001 -0.00001 0.00005 0.00000 38 3PY -0.00596 -0.00001 0.00002 -0.00001 0.00031 39 3PZ -0.00001 0.06181 -0.00003 0.03783 0.00000 40 4XX 0.00000 -0.00002 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 42 4ZZ 0.00000 0.00001 0.00000 -0.00002 0.00000 43 4XY 0.02646 0.00000 0.00006 0.00000 0.00001 44 4XZ 0.00000 0.02796 -0.00001 -0.02453 0.00000 45 4YZ -0.00006 0.00001 0.02666 0.00000 0.01764 46 4 H 1S -0.00097 0.00002 0.00005 -0.00001 0.00002 47 2S -0.02102 0.00003 0.00000 -0.00002 0.00007 48 3PX 0.00063 0.00000 0.00000 0.00000 0.00000 49 3PY -0.00133 0.00000 0.00000 0.00000 0.00000 50 3PZ 0.00001 -0.00618 -0.00279 -0.00910 0.02059 51 5 H 1S 0.00098 0.00001 -0.00002 -0.00001 0.00001 52 2S 0.02103 0.00001 0.00004 -0.00003 0.00004 53 3PX -0.00063 0.00000 0.00000 0.00000 0.00000 54 3PY -0.00133 0.00000 0.00000 0.00000 0.00000 55 3PZ -0.00001 -0.00618 0.00279 -0.00910 -0.02059 56 6 H 1S 0.00002 -0.17399 0.00008 0.10821 0.00000 57 2S 0.00002 -0.18911 0.00008 0.18249 0.00003 58 3PX 0.00000 0.00460 0.00000 -0.00097 0.00000 59 3PY -0.00248 0.00000 -0.00269 0.00000 -0.00386 60 3PZ 0.00000 -0.00210 0.00000 0.00139 0.00000 61 7 H 1S -0.00003 0.17400 -0.00008 -0.10826 0.00000 62 2S -0.00003 0.18911 -0.00009 -0.18265 0.00002 63 3PX 0.00000 -0.00460 0.00000 0.00097 0.00000 64 3PY -0.00249 0.00000 0.00268 0.00000 0.00387 65 3PZ 0.00000 -0.00210 0.00000 0.00139 0.00000 66 8 O 1S 0.04057 0.00000 0.00008 0.00000 -0.00002 67 2S -0.08451 0.00000 -0.00017 -0.00001 0.00003 68 2PX -0.07166 0.00002 -0.00016 0.00005 0.00006 69 2PY 0.43686 0.00007 0.00112 -0.00003 0.00006 70 2PZ 0.00110 -0.20782 -0.44174 0.34804 -0.18724 71 3S -0.14039 0.00003 -0.00027 0.00000 0.00023 72 3PX -0.05424 0.00001 -0.00012 0.00005 0.00009 73 3PY 0.29148 0.00005 0.00076 -0.00001 0.00009 74 3PZ 0.00077 -0.13684 -0.31047 0.28592 -0.21517 75 4XX -0.00013 0.00000 0.00000 0.00000 -0.00002 76 4YY 0.02131 0.00000 0.00006 0.00000 0.00000 77 4ZZ -0.00344 -0.00001 -0.00002 0.00000 0.00000 78 4XY -0.00875 0.00000 -0.00002 0.00000 0.00000 79 4XZ -0.00002 0.01514 0.00763 0.00092 -0.01700 80 4YZ 0.00005 -0.00728 -0.01808 0.00823 -0.00546 81 9 O 1S -0.04057 -0.00001 -0.00008 0.00000 0.00003 82 2S 0.08451 0.00002 0.00016 0.00000 -0.00004 83 2PX 0.07171 0.00003 0.00012 0.00003 -0.00002 84 2PY 0.43684 0.00004 0.00107 0.00002 0.00008 85 2PZ -0.00104 -0.20744 0.44192 0.34804 0.18723 86 3S 0.14040 0.00007 0.00024 0.00004 -0.00030 87 3PX 0.05428 0.00001 0.00009 0.00003 -0.00003 88 3PY 0.29146 0.00002 0.00072 0.00000 0.00012 89 3PZ -0.00073 -0.13658 0.31058 0.28592 0.21516 90 4XX 0.00012 0.00000 0.00000 0.00000 0.00002 91 4YY -0.02131 0.00000 -0.00005 0.00000 0.00000 92 4ZZ 0.00344 0.00000 0.00002 0.00000 0.00001 93 4XY -0.00875 0.00000 -0.00002 0.00000 0.00000 94 4XZ 0.00002 0.01514 -0.00765 0.00092 0.01700 95 4YZ 0.00005 0.00726 -0.01808 -0.00823 -0.00546 21 22 23 24 25 V V V V V Eigenvalues -- 0.11124 0.11861 0.12967 0.14288 0.16607 1 1 C 1S 0.06045 -0.02074 0.00277 -0.06826 0.07954 2 2S -0.13943 0.07152 0.01753 0.08778 -0.15577 3 2PX -0.07355 -0.08169 0.29784 0.06203 0.19109 4 2PY 0.12598 -0.06590 0.08883 -0.16380 0.03624 5 2PZ -0.00010 0.00008 -0.00007 -0.00005 0.00002 6 3S -0.32887 0.27221 -0.34273 1.19767 -0.96533 7 3PX 0.17197 -0.26514 0.64382 0.24112 0.98665 8 3PY 0.53374 -0.13036 0.16656 -0.60834 0.29054 9 3PZ -0.00020 0.00012 -0.00018 -0.00010 -0.00002 10 4XX 0.01813 -0.00262 -0.01090 -0.02226 0.01049 11 4YY 0.00114 0.00125 0.01368 0.00748 0.02004 12 4ZZ -0.00424 -0.00016 0.00495 0.01033 -0.00256 13 4XY 0.00606 -0.01112 0.03543 0.01126 -0.01350 14 4XZ 0.00000 -0.00001 0.00000 0.00001 -0.00001 15 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 16 2 C 1S -0.06045 -0.02074 0.00280 -0.06827 -0.07953 17 2S 0.13945 0.07152 0.01747 0.08779 0.15575 18 2PX 0.07367 -0.08168 0.29784 0.06207 -0.19107 19 2PY 0.12597 0.06590 -0.08889 0.16380 0.03622 20 2PZ 0.00008 0.00003 0.00001 -0.00003 -0.00006 21 3S 0.32879 0.27222 -0.34289 1.19767 0.96520 22 3PX -0.17173 -0.26511 0.64395 0.24120 -0.98657 23 3PY 0.53371 0.13039 -0.16684 0.60835 0.29056 24 3PZ 0.00015 0.00001 0.00000 -0.00007 0.00000 25 4XX -0.01813 -0.00262 -0.01090 -0.02227 -0.01049 26 4YY -0.00114 0.00125 0.01369 0.00748 -0.02003 27 4ZZ 0.00425 -0.00016 0.00495 0.01033 0.00256 28 4XY 0.00605 0.01112 -0.03543 -0.01126 -0.01350 29 4XZ 0.00000 -0.00001 0.00000 0.00001 0.00000 30 4YZ 0.00000 -0.00001 0.00001 0.00000 0.00001 31 3 C 1S 0.00001 -0.11081 -0.02527 -0.04169 -0.00002 32 2S -0.00001 0.18763 0.02329 0.06098 0.00003 33 2PX 0.00007 0.25655 0.17400 -0.18105 -0.00004 34 2PY 0.38774 -0.00002 -0.00006 0.00000 -0.25447 35 2PZ 0.00002 0.00006 0.00007 -0.00022 -0.00075 36 3S 0.00001 1.66954 0.56068 0.36073 0.00019 37 3PX 0.00018 0.73356 0.51569 -0.56742 -0.00010 38 3PY 0.94965 -0.00005 -0.00017 0.00004 -0.62640 39 3PZ 0.00003 0.00018 0.00012 -0.00052 -0.00194 40 4XX 0.00000 -0.01088 -0.00210 -0.01914 0.00000 41 4YY 0.00000 -0.00467 0.01057 0.00342 0.00000 42 4ZZ 0.00000 -0.02048 -0.01286 0.00713 0.00000 43 4XY 0.03246 0.00000 0.00000 0.00000 -0.01181 44 4XZ 0.00000 0.00001 0.00000 0.00000 0.00002 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S 0.08393 -0.03631 0.07062 -0.01964 0.01667 47 2S 0.83555 -0.56974 1.01634 -0.84800 1.47587 48 3PX -0.00803 0.00232 0.00129 0.00952 -0.00050 49 3PY 0.00256 0.00315 -0.01341 -0.00938 -0.00729 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 51 5 H 1S -0.08390 -0.03631 0.07065 -0.01964 -0.01668 52 2S -0.83526 -0.56974 1.01675 -0.84802 -1.47569 53 3PX 0.00804 0.00232 0.00129 0.00952 0.00050 54 3PY 0.00256 -0.00315 0.01341 0.00938 -0.00729 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 6 H 1S -0.00001 -0.05087 -0.04871 -0.02059 -0.00009 57 2S -0.00006 -1.26317 -0.60293 0.10281 -0.00231 58 3PX 0.00000 0.00189 0.00161 -0.00790 -0.00001 59 3PY 0.01485 0.00000 0.00000 0.00000 -0.01035 60 3PZ 0.00000 0.00804 0.00342 -0.00345 0.00000 61 7 H 1S -0.00001 -0.05085 -0.04870 -0.02054 0.00009 62 2S -0.00010 -1.26293 -0.60285 0.10369 0.00220 63 3PX 0.00000 0.00190 0.00161 -0.00790 0.00001 64 3PY 0.01484 0.00000 0.00000 0.00000 -0.01035 65 3PZ 0.00000 -0.00804 -0.00342 0.00344 0.00000 66 8 O 1S -0.07330 -0.00777 0.02765 0.07533 0.03674 67 2S 0.12686 0.02889 -0.05466 -0.09664 -0.01157 68 2PX 0.06041 -0.05021 0.17162 0.16006 -0.15501 69 2PY 0.12659 0.02088 -0.05131 -0.13343 -0.02256 70 2PZ 0.00014 -0.00004 -0.00003 -0.00001 0.00008 71 3S 0.76801 0.09511 -0.29874 -1.00679 -0.67914 72 3PX 0.13655 -0.13804 0.23453 0.34793 -0.14547 73 3PY 0.20973 0.08907 -0.09451 -0.29142 -0.19557 74 3PZ 0.00021 -0.00004 -0.00004 -0.00005 0.00017 75 4XX -0.04033 0.01854 0.01025 0.02467 0.02165 76 4YY -0.00418 0.00506 0.00548 0.01837 0.02001 77 4ZZ -0.01777 -0.00633 0.00081 0.03998 0.02190 78 4XY 0.00261 0.00421 -0.00444 0.01275 0.00671 79 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00001 80 4YZ 0.00001 0.00000 0.00000 -0.00001 -0.00002 81 9 O 1S 0.07331 -0.00777 0.02763 0.07534 -0.03673 82 2S -0.12687 0.02889 -0.05462 -0.09665 0.01155 83 2PX -0.06031 -0.05021 0.17164 0.16008 0.15497 84 2PY 0.12656 -0.02088 0.05125 0.13342 -0.02250 85 2PZ -0.00013 -0.00002 -0.00005 -0.00001 0.00021 86 3S -0.76803 0.09511 -0.29852 -1.00683 0.67899 87 3PX -0.13643 -0.13804 0.23458 0.34797 0.14539 88 3PY 0.20970 -0.08906 0.09443 0.29141 -0.19546 89 3PZ -0.00019 -0.00002 -0.00007 -0.00003 0.00043 90 4XX 0.04034 0.01854 0.01024 0.02467 -0.02165 91 4YY 0.00417 0.00506 0.00548 0.01837 -0.02001 92 4ZZ 0.01777 -0.00633 0.00080 0.03998 -0.02189 93 4XY 0.00261 -0.00421 0.00444 -0.01275 0.00671 94 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00001 95 4YZ 0.00001 0.00000 0.00000 0.00001 0.00001 26 27 28 29 30 V V V V V Eigenvalues -- 0.16690 0.18939 0.32613 0.39110 0.48243 1 1 C 1S -0.00012 0.04087 -0.00609 -0.11487 0.01442 2 2S 0.00025 -0.09661 -0.00902 0.08983 0.27329 3 2PX -0.00026 -0.04716 -0.18455 0.26098 -0.28756 4 2PY -0.00006 0.14477 0.16720 0.14673 0.33760 5 2PZ -0.00708 0.00000 0.00005 -0.00010 0.00002 6 3S 0.00130 -0.48985 1.29911 3.31885 -0.13194 7 3PX -0.00141 -0.08362 -1.00069 1.47308 0.40155 8 3PY -0.00028 0.16767 1.86062 2.34552 -0.45845 9 3PZ 0.00719 0.00000 0.00023 -0.00034 0.00002 10 4XX -0.00001 -0.00026 0.01625 -0.00038 0.03266 11 4YY -0.00003 0.00358 -0.00988 -0.03379 0.08329 12 4ZZ 0.00000 -0.00047 -0.01101 0.01577 -0.03097 13 4XY 0.00002 -0.01585 0.00607 -0.00423 -0.00308 14 4XZ -0.00183 0.00000 -0.00001 0.00001 -0.00003 15 4YZ -0.00786 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00011 0.04087 0.00609 0.11487 0.01442 17 2S -0.00021 -0.09662 0.00903 -0.08984 0.27329 18 2PX 0.00031 -0.04712 0.18457 -0.26098 -0.28761 19 2PY -0.00005 -0.14476 0.16718 0.14674 -0.33757 20 2PZ -0.00708 -0.00001 -0.00006 0.00005 0.00003 21 3S -0.00156 -0.48999 -1.29919 -3.31874 -0.13194 22 3PX 0.00150 -0.08340 1.00076 -1.47288 0.40159 23 3PY -0.00058 -0.16767 1.86051 2.34569 0.45842 24 3PZ 0.00718 -0.00001 -0.00029 0.00018 0.00000 25 4XX 0.00002 -0.00025 -0.01625 0.00038 0.03267 26 4YY 0.00003 0.00358 0.00988 0.03379 0.08330 27 4ZZ -0.00001 -0.00047 0.01101 -0.01577 -0.03097 28 4XY 0.00002 0.01586 0.00607 -0.00423 0.00308 29 4XZ -0.00183 0.00000 0.00001 -0.00001 -0.00002 30 4YZ 0.00786 0.00000 0.00000 0.00000 -0.00001 31 3 C 1S 0.00009 -0.13611 0.00000 0.00000 -0.00207 32 2S -0.00014 0.23000 0.00001 0.00000 0.32749 33 2PX 0.00035 -0.27569 -0.00001 0.00003 -0.50222 34 2PY 0.00039 0.00005 -0.05931 0.43698 0.00000 35 2PZ -0.50506 -0.00038 0.00000 0.00000 -0.00016 36 3S -0.00113 1.72021 -0.00004 0.00005 -0.89451 37 3PX 0.00111 -0.95891 -0.00002 -0.00005 1.28687 38 3PY 0.00098 0.00022 -0.94742 -0.44580 0.00000 39 3PZ -1.29351 -0.00099 -0.00003 -0.00001 0.00036 40 4XX 0.00000 -0.00602 0.00000 0.00000 0.03913 41 4YY 0.00002 -0.03534 0.00000 0.00000 -0.04229 42 4ZZ -0.00001 0.03233 0.00000 0.00000 0.00390 43 4XY 0.00002 0.00000 -0.01235 0.02677 0.00000 44 4XZ 0.01586 -0.00001 0.00000 0.00000 0.00001 45 4YZ 0.00000 0.00000 -0.00002 0.00001 0.00000 46 4 H 1S -0.00001 -0.04547 0.06462 -0.12515 0.17067 47 2S -0.00202 0.37828 0.15386 1.25444 -0.01584 48 3PX 0.00000 -0.00406 -0.01705 0.00003 0.00413 49 3PY 0.00001 0.00072 0.01532 0.00704 -0.02090 50 3PZ 0.00091 0.00000 0.00001 0.00000 0.00000 51 5 H 1S 0.00004 -0.04548 -0.06461 0.12515 0.17069 52 2S 0.00235 0.37852 -0.15387 -1.25449 -0.01588 53 3PX 0.00000 -0.00406 0.01706 -0.00003 0.00413 54 3PY 0.00001 -0.00072 0.01532 0.00704 0.02089 55 3PZ 0.00091 0.00000 -0.00001 0.00001 0.00000 56 6 H 1S -0.05966 0.04742 0.00000 0.00001 -0.06014 57 2S -1.51477 -0.26139 0.00000 -0.00003 -0.11306 58 3PX -0.00814 -0.01281 0.00000 0.00000 0.01454 59 3PY 0.00002 0.00000 -0.00721 0.00943 0.00000 60 3PZ 0.00162 -0.00646 0.00000 0.00000 -0.00480 61 7 H 1S 0.05963 0.04744 0.00000 -0.00001 -0.06015 62 2S 1.51510 -0.25983 0.00002 0.00000 -0.11300 63 3PX 0.00816 -0.01280 0.00000 0.00000 0.01454 64 3PY 0.00002 0.00000 -0.00722 0.00944 0.00000 65 3PZ 0.00162 0.00646 0.00000 0.00000 0.00481 66 8 O 1S -0.00010 0.03972 -0.02715 0.04030 -0.01666 67 2S 0.00007 -0.04691 0.05533 -0.02074 -0.01752 68 2PX 0.00029 -0.22528 -0.27138 0.21472 -0.11471 69 2PY 0.00020 -0.24970 -0.07878 0.00404 -0.04898 70 2PZ 0.09932 0.00005 0.00000 0.00000 -0.00005 71 3S 0.00161 -0.59094 0.37998 -1.00844 0.45000 72 3PX 0.00030 -0.40035 -0.70086 0.36054 0.04651 73 3PY 0.00063 -0.50433 -0.17094 -0.37004 0.35767 74 3PZ 0.20588 0.00008 0.00003 -0.00011 0.00002 75 4XX -0.00004 0.00060 0.00478 0.01064 -0.04801 76 4YY -0.00004 0.01618 -0.01504 -0.00319 0.05958 77 4ZZ -0.00006 0.02539 -0.00370 0.03860 -0.05151 78 4XY -0.00001 0.00972 -0.02450 -0.04254 0.04250 79 4XZ -0.00506 -0.00001 0.00000 -0.00001 0.00002 80 4YZ -0.01244 -0.00001 0.00000 -0.00001 0.00001 81 9 O 1S 0.00002 0.03974 0.02714 -0.04029 -0.01666 82 2S 0.00003 -0.04693 -0.05533 0.02074 -0.01752 83 2PX -0.00017 -0.22530 0.27136 -0.21473 -0.11471 84 2PY -0.00013 0.24974 -0.07879 0.00406 0.04898 85 2PZ 0.09933 0.00006 0.00002 -0.00002 -0.00004 86 3S -0.00044 -0.59131 -0.37985 1.00831 0.44997 87 3PX -0.00015 -0.40037 0.70082 -0.36056 0.04647 88 3PY -0.00004 0.50446 -0.17101 -0.36996 -0.35766 89 3PZ 0.20589 0.00008 0.00001 0.00009 0.00002 90 4XX 0.00003 0.00061 -0.00479 -0.01064 -0.04802 91 4YY 0.00002 0.01619 0.01504 0.00320 0.05958 92 4ZZ 0.00001 0.02540 0.00369 -0.03859 -0.05150 93 4XY 0.00000 -0.00971 -0.02450 -0.04254 -0.04249 94 4XZ -0.00506 -0.00001 0.00000 0.00001 0.00001 95 4YZ 0.01244 0.00001 0.00000 -0.00001 -0.00001 31 32 33 34 35 V V V V V Eigenvalues -- 0.51763 0.52525 0.54587 0.58282 0.60356 1 1 C 1S -0.00006 -0.03827 -0.06446 -0.02144 -0.04140 2 2S -0.00012 0.00562 0.12013 -0.64024 -0.26936 3 2PX 0.00029 0.27499 0.14456 -0.22564 -0.50867 4 2PY -0.00041 -0.28107 0.10746 0.05820 0.47919 5 2PZ -0.64649 0.00096 0.00022 0.00024 0.00014 6 3S -0.00008 -0.25612 1.52009 1.09466 1.27459 7 3PX -0.00015 -0.20048 0.39172 0.57561 1.39733 8 3PY 0.00087 0.58662 1.16487 -0.17845 -0.08391 9 3PZ 0.60357 -0.00086 -0.00043 -0.00029 -0.00035 10 4XX -0.00010 -0.05592 -0.02877 -0.05561 0.04282 11 4YY -0.00004 -0.01417 -0.01967 -0.07981 -0.11331 12 4ZZ 0.00003 0.01389 0.02582 0.01095 0.01498 13 4XY 0.00002 0.02172 -0.02649 -0.11569 -0.02203 14 4XZ -0.01324 0.00003 0.00001 0.00002 -0.00001 15 4YZ -0.03406 0.00006 0.00001 0.00004 0.00002 16 2 C 1S -0.00005 -0.03825 0.06446 -0.02145 0.04140 17 2S -0.00012 0.00561 -0.12015 -0.64027 0.26926 18 2PX 0.00032 0.27500 -0.14459 -0.22571 0.50866 19 2PY 0.00039 0.28107 0.10745 -0.05825 0.47913 20 2PZ -0.64648 0.00092 -0.00010 0.00024 -0.00007 21 3S -0.00025 -0.25659 -1.52002 1.09478 -1.27441 22 3PX -0.00024 -0.20076 -0.39160 0.57584 -1.39727 23 3PY -0.00074 -0.58630 1.16495 0.17847 -0.08377 24 3PZ 0.60355 -0.00082 0.00022 -0.00029 0.00022 25 4XX -0.00009 -0.05592 0.02878 -0.05559 -0.04282 26 4YY -0.00004 -0.01416 0.01967 -0.07985 0.11330 27 4ZZ 0.00002 0.01389 -0.02582 0.01095 -0.01498 28 4XY -0.00002 -0.02172 -0.02650 0.11569 -0.02200 29 4XZ -0.01323 0.00003 0.00000 0.00001 0.00001 30 4YZ 0.03406 -0.00005 0.00000 -0.00004 -0.00001 31 3 C 1S -0.00004 -0.02915 0.00001 0.00885 0.00000 32 2S 0.00055 0.32694 -0.00006 0.00194 0.00000 33 2PX -0.00090 -0.68857 0.00004 -0.13069 0.00000 34 2PY -0.00009 -0.00004 -0.85009 0.00001 -0.09539 35 2PZ -0.25734 0.00009 0.00000 -0.00019 -0.00006 36 3S -0.00096 -0.55423 0.00008 -0.02297 -0.00001 37 3PX 0.00202 1.44296 -0.00007 0.80577 0.00005 38 3PY 0.00014 0.00007 1.49462 -0.00005 0.18918 39 3PZ 0.65502 -0.00043 -0.00003 0.00069 0.00015 40 4XX 0.00003 0.00853 0.00000 0.04404 0.00000 41 4YY -0.00005 -0.04079 0.00001 0.01899 0.00000 42 4ZZ -0.00002 -0.00526 0.00000 -0.04881 0.00000 43 4XY -0.00001 0.00000 -0.07838 0.00000 0.02828 44 4XZ -0.04368 0.00007 0.00000 -0.00001 -0.00001 45 4YZ 0.00000 0.00000 -0.00002 0.00000 -0.00003 46 4 H 1S -0.00025 -0.13651 -0.15507 -0.41000 -0.22536 47 2S 0.00038 0.26484 0.60937 0.30741 0.36363 48 3PX 0.00001 0.00553 -0.00257 0.02423 -0.00407 49 3PY 0.00002 0.01381 0.01495 0.01400 0.03385 50 3PZ -0.00277 0.00001 0.00000 -0.00001 0.00000 51 5 H 1S -0.00023 -0.13648 0.15511 -0.41004 0.22531 52 2S 0.00034 0.26467 -0.60942 0.30745 -0.36361 53 3PX 0.00001 0.00553 0.00257 0.02423 0.00407 54 3PY -0.00002 -0.01381 0.01495 -0.01400 0.03385 55 3PZ -0.00277 0.00000 0.00000 -0.00001 0.00000 56 6 H 1S 0.17595 -0.13982 -0.00001 -0.18980 0.00003 57 2S 0.14411 -0.18658 0.00000 -0.17671 0.00003 58 3PX 0.00322 0.01303 0.00000 0.02141 0.00000 59 3PY 0.00000 0.00000 -0.00955 0.00000 -0.00464 60 3PZ 0.01338 -0.00627 0.00000 0.01545 0.00000 61 7 H 1S -0.17642 -0.13928 0.00002 -0.19019 -0.00005 62 2S -0.14473 -0.18618 0.00003 -0.17677 -0.00005 63 3PX -0.00321 0.01304 0.00000 0.02140 0.00000 64 3PY 0.00000 0.00000 -0.00955 0.00000 -0.00466 65 3PZ 0.01340 0.00625 0.00000 -0.01541 0.00000 66 8 O 1S 0.00001 0.00551 0.01094 0.01248 0.00711 67 2S -0.00035 -0.26024 -0.11838 -0.02378 -0.01408 68 2PX 0.00007 0.04681 0.02560 -0.08521 -0.15540 69 2PY -0.00038 -0.26560 -0.27914 0.22033 0.13178 70 2PZ -0.12529 0.00009 -0.00003 -0.00002 0.00000 71 3S 0.00149 0.99775 0.44024 -0.35126 -0.68129 72 3PX -0.00007 -0.09774 0.31416 0.24943 0.30934 73 3PY 0.00043 0.26636 0.02221 -0.12995 -0.15096 74 3PZ -0.16051 0.00027 0.00010 -0.00010 -0.00006 75 4XX 0.00001 -0.00971 0.03291 -0.05271 -0.11251 76 4YY 0.00000 -0.00498 -0.00499 -0.00806 0.01336 77 4ZZ -0.00018 -0.12224 -0.04879 0.03147 0.03846 78 4XY 0.00002 0.00930 0.06324 0.04648 0.04317 79 4XZ 0.02206 -0.00004 0.00001 0.00003 0.00004 80 4YZ -0.00620 0.00003 0.00004 0.00000 0.00000 81 9 O 1S 0.00001 0.00551 -0.01095 0.01248 -0.00711 82 2S -0.00034 -0.26023 0.11842 -0.02379 0.01409 83 2PX 0.00008 0.04681 -0.02562 -0.08523 0.15539 84 2PY 0.00033 0.26555 -0.27919 -0.22035 0.13173 85 2PZ -0.12529 0.00010 0.00004 -0.00003 -0.00003 86 3S 0.00140 0.99778 -0.44044 -0.35135 0.68123 87 3PX -0.00011 -0.09787 -0.31413 0.24950 -0.30933 88 3PY -0.00041 -0.26637 0.02228 0.12995 -0.15092 89 3PZ -0.16052 0.00025 -0.00007 -0.00009 0.00003 90 4XX 0.00000 -0.00972 -0.03291 -0.05273 0.11250 91 4YY 0.00000 -0.00498 0.00498 -0.00805 -0.01337 92 4ZZ -0.00017 -0.12224 0.04881 0.03148 -0.03845 93 4XY -0.00001 -0.00929 0.06326 -0.04648 0.04316 94 4XZ 0.02206 -0.00004 -0.00001 0.00003 -0.00003 95 4YZ 0.00620 -0.00003 0.00003 0.00000 0.00000 36 37 38 39 40 V V V V V Eigenvalues -- 0.62242 0.66472 0.72520 0.79719 0.80202 1 1 C 1S 0.00002 0.00003 -0.00216 0.00009 0.02198 2 2S -0.00003 -0.00009 0.30157 0.00064 0.27372 3 2PX 0.00010 0.00001 0.34542 0.00055 0.17970 4 2PY -0.00004 -0.00014 0.25611 0.00023 0.05636 5 2PZ 0.75416 0.30896 0.00007 -0.02493 0.00015 6 3S -0.00007 -0.00029 0.21556 -0.00101 -0.24798 7 3PX -0.00013 -0.00015 -0.88445 -0.00135 -0.36547 8 3PY -0.00010 0.00027 -0.92227 -0.00077 -0.14701 9 3PZ -1.25653 -0.40168 -0.00003 0.00228 -0.00013 10 4XX 0.00003 0.00005 -0.06090 0.00036 0.07869 11 4YY 0.00002 -0.00001 0.06702 0.00006 0.03636 12 4ZZ -0.00002 -0.00002 0.00279 -0.00014 -0.03870 13 4XY 0.00001 0.00011 -0.04856 -0.00004 -0.02101 14 4XZ 0.02258 0.04370 0.00006 0.03138 -0.00011 15 4YZ -0.01648 0.06045 0.00004 0.00369 0.00002 16 2 C 1S -0.00001 0.00001 -0.00216 0.00009 0.02198 17 2S 0.00002 -0.00008 0.30155 0.00065 0.27370 18 2PX -0.00007 -0.00013 0.34540 0.00039 0.17975 19 2PY -0.00011 0.00007 -0.25613 -0.00002 -0.05645 20 2PZ -0.75417 0.30897 0.00012 -0.02492 0.00015 21 3S 0.00012 -0.00004 0.21550 -0.00024 -0.24825 22 3PX 0.00009 0.00031 -0.88438 -0.00041 -0.36578 23 3PY 0.00005 -0.00038 0.92238 -0.00029 0.14739 24 3PZ 1.25653 -0.40169 -0.00021 0.00226 -0.00014 25 4XX -0.00002 0.00006 -0.06088 0.00034 0.07869 26 4YY -0.00002 -0.00003 0.06702 0.00010 0.03634 27 4ZZ 0.00002 0.00000 0.00278 -0.00015 -0.03870 28 4XY 0.00000 -0.00010 0.04858 0.00005 0.02100 29 4XZ -0.02258 0.04369 0.00005 0.03138 -0.00010 30 4YZ -0.01647 -0.06045 -0.00004 -0.00370 -0.00003 31 3 C 1S 0.00000 0.00002 0.01677 -0.00030 -0.07691 32 2S 0.00000 -0.00009 0.36347 0.00036 0.23418 33 2PX 0.00001 0.00025 -0.01426 0.00113 0.25920 34 2PY 0.00020 0.00003 -0.00002 0.00003 -0.00001 35 2PZ -0.00001 -0.63500 -0.00075 -0.78226 0.00272 36 3S -0.00001 0.00005 -0.74079 -0.00023 -0.36235 37 3PX -0.00004 -0.00075 -0.72631 -0.00250 -0.68873 38 3PY -0.00035 -0.00009 0.00008 -0.00006 0.00004 39 3PZ 0.00002 1.86362 0.00188 1.75385 -0.00591 40 4XX 0.00000 0.00009 -0.06945 -0.00044 -0.09843 41 4YY 0.00000 -0.00007 0.11243 0.00021 0.08790 42 4ZZ 0.00000 0.00000 0.04856 -0.00035 -0.12449 43 4XY 0.00002 0.00000 0.00000 -0.00001 0.00001 44 4XZ 0.00000 -0.07843 0.00009 0.23329 -0.00085 45 4YZ -0.00270 0.00000 0.00000 -0.00001 0.00001 46 4 H 1S 0.00007 0.00045 -0.37554 0.00056 0.07720 47 2S -0.00007 -0.00026 -0.51879 -0.00117 -0.22799 48 3PX 0.00000 -0.00003 0.00999 -0.00010 -0.01968 49 3PY -0.00001 0.00000 -0.02994 -0.00001 -0.00460 50 3PZ -0.01098 -0.02028 -0.00002 -0.00963 0.00002 51 5 H 1S -0.00007 0.00038 -0.37551 0.00052 0.07721 52 2S 0.00004 -0.00006 -0.51883 -0.00041 -0.22824 53 3PX 0.00000 -0.00003 0.00999 -0.00008 -0.01968 54 3PY -0.00001 -0.00001 0.02995 0.00000 0.00461 55 3PZ 0.01098 -0.02028 -0.00002 -0.00963 0.00002 56 6 H 1S 0.00001 0.34709 0.18216 -0.63354 -0.60641 57 2S 0.00003 0.61591 0.40739 1.64393 0.72059 58 3PX 0.00000 0.00841 -0.02334 -0.06849 -0.05142 59 3PY 0.00019 0.00000 0.00000 0.00000 0.00000 60 3PZ 0.00000 0.04472 -0.02104 0.05401 0.05057 61 7 H 1S 0.00001 -0.34672 0.18270 0.62899 -0.61112 62 2S 0.00000 -0.61608 0.40447 -1.63966 0.73193 63 3PX 0.00000 -0.00842 -0.02327 0.06813 -0.05187 64 3PY -0.00019 0.00000 0.00000 0.00000 0.00000 65 3PZ 0.00000 0.04474 0.02112 0.05367 -0.05096 66 8 O 1S 0.00000 -0.00001 -0.00024 0.00002 0.00680 67 2S 0.00003 0.00018 0.05291 -0.00110 -0.29354 68 2PX -0.00001 0.00004 0.17516 -0.00124 -0.29063 69 2PY 0.00008 -0.00015 0.14520 0.00039 0.12520 70 2PZ 0.06803 -0.23614 -0.00020 0.12677 -0.00065 71 3S -0.00022 -0.00018 0.12813 0.00160 0.45895 72 3PX 0.00001 0.00000 -0.14830 0.00112 0.24975 73 3PY -0.00005 0.00004 0.11523 -0.00061 -0.16643 74 3PZ 0.11485 -0.05144 -0.00005 -0.28375 0.00112 75 4XX -0.00002 0.00002 0.09500 -0.00020 -0.03685 76 4YY 0.00000 0.00008 -0.01865 -0.00047 -0.13824 77 4ZZ 0.00003 0.00006 -0.02244 -0.00036 -0.09750 78 4XY 0.00000 -0.00003 0.03593 -0.00001 0.00340 79 4XZ -0.03109 -0.00298 -0.00005 -0.04860 0.00018 80 4YZ 0.03359 0.02784 0.00000 -0.05045 0.00020 81 9 O 1S 0.00000 -0.00001 -0.00024 0.00003 0.00679 82 2S -0.00002 0.00016 0.05291 -0.00108 -0.29355 83 2PX 0.00002 0.00003 0.17514 -0.00125 -0.29063 84 2PY 0.00006 0.00014 -0.14523 -0.00040 -0.12517 85 2PZ -0.06803 -0.23614 -0.00014 0.12677 -0.00065 86 3S 0.00016 -0.00029 0.12809 0.00132 0.45904 87 3PX 0.00001 0.00007 -0.14834 0.00119 0.24971 88 3PY -0.00005 0.00000 -0.11519 0.00073 0.16636 89 3PZ -0.11486 -0.05145 -0.00007 -0.28375 0.00113 90 4XX 0.00002 0.00000 0.09499 -0.00020 -0.03684 91 4YY 0.00000 0.00008 -0.01865 -0.00048 -0.13823 92 4ZZ -0.00002 0.00006 -0.02244 -0.00035 -0.09751 93 4XY -0.00001 0.00002 -0.03594 -0.00001 -0.00340 94 4XZ 0.03109 -0.00299 -0.00005 -0.04860 0.00018 95 4YZ 0.03358 -0.02784 0.00000 0.05046 -0.00021 41 42 43 44 45 V V V V V Eigenvalues -- 0.81668 0.85112 0.88835 0.95095 0.99854 1 1 C 1S -0.00471 0.01472 0.01409 -0.00002 0.01138 2 2S 0.07489 -0.80917 0.17397 0.00001 0.18088 3 2PX -0.51024 0.35390 0.13962 -0.00008 0.03468 4 2PY -0.64438 0.35852 0.01065 0.00013 -0.04009 5 2PZ 0.00007 -0.00008 -0.00004 0.06403 -0.00001 6 3S 1.81891 1.93616 -0.18417 -0.00139 1.27946 7 3PX 2.53787 -0.90507 -0.22197 -0.00072 1.62790 8 3PY 2.87714 -1.06284 0.02304 -0.00096 1.43493 9 3PZ -0.00043 0.00025 0.00003 -0.40768 -0.00052 10 4XX -0.04102 0.02175 0.09172 -0.00013 0.15627 11 4YY 0.11372 -0.02139 0.01391 -0.00005 0.04527 12 4ZZ -0.00993 -0.06257 -0.03792 0.00005 -0.05211 13 4XY -0.05437 0.14591 0.00222 0.00002 0.06062 14 4XZ 0.00001 -0.00004 -0.00001 -0.00333 -0.00004 15 4YZ 0.00001 -0.00004 0.00001 0.01340 -0.00001 16 2 C 1S 0.00471 0.01472 0.01408 0.00002 -0.01138 17 2S -0.07487 -0.80918 0.17396 -0.00003 -0.18085 18 2PX 0.51014 0.35390 0.13962 0.00005 -0.03470 19 2PY -0.64440 -0.35860 -0.01066 0.00014 -0.04008 20 2PZ 0.00000 -0.00002 -0.00003 -0.06403 0.00002 21 3S -1.81896 1.93599 -0.18420 0.00135 -1.27944 22 3PX -2.53752 -0.90519 -0.22206 0.00077 -1.62775 23 3PY 2.87729 1.06316 -0.02299 -0.00103 1.43507 24 3PZ 0.00014 0.00007 -0.00001 0.40767 0.00039 25 4XX 0.04100 0.02173 0.09171 0.00013 -0.15626 26 4YY -0.11371 -0.02138 0.01390 0.00004 -0.04528 27 4ZZ 0.00994 -0.06256 -0.03792 -0.00005 0.05211 28 4XY -0.05438 -0.14592 -0.00223 0.00001 0.06063 29 4XZ 0.00001 -0.00003 0.00000 0.00333 0.00001 30 4YZ 0.00001 0.00003 -0.00001 0.01340 0.00002 31 3 C 1S 0.00000 -0.00988 -0.00890 0.00000 0.00000 32 2S -0.00001 -0.03689 -1.20296 -0.00002 0.00003 33 2PX -0.00001 -0.03999 -0.47669 0.00001 -0.00001 34 2PY -0.03240 0.00000 0.00003 0.00025 -0.28628 35 2PZ -0.00014 0.00021 -0.00008 0.00000 -0.00003 36 3S 0.00001 -0.03204 3.19336 0.00000 -0.00007 37 3PX 0.00004 0.17369 0.44463 0.00002 0.00004 38 3PY 0.07351 0.00000 -0.00002 -0.00070 0.99336 39 3PZ 0.00031 -0.00037 0.00000 0.00001 0.00008 40 4XX 0.00000 0.04992 -0.03221 0.00001 0.00000 41 4YY 0.00000 -0.04612 -0.06334 -0.00001 0.00000 42 4ZZ 0.00001 -0.03807 0.05477 -0.00001 0.00000 43 4XY 0.02281 0.00000 -0.00001 -0.00001 0.03504 44 4XZ 0.00004 0.00000 -0.00008 -0.00001 0.00000 45 4YZ -0.00002 0.00000 0.00000 -0.13305 -0.00013 46 4 H 1S -0.22101 0.36420 0.04844 -0.00015 0.51479 47 2S 2.24444 -1.80411 -0.13511 -0.00028 0.65861 48 3PX 0.06422 -0.07479 -0.01123 0.00002 -0.02597 49 3PY 0.05017 -0.05326 -0.00280 0.00000 -0.01576 50 3PZ -0.00001 0.00002 -0.00001 -0.02914 -0.00002 51 5 H 1S 0.22098 0.36419 0.04843 0.00016 -0.51481 52 2S -2.24431 -1.80428 -0.13515 0.00035 -0.65858 53 3PX -0.06420 -0.07479 -0.01123 -0.00002 0.02597 54 3PY 0.05018 0.05327 0.00280 0.00000 -0.01576 55 3PZ 0.00001 0.00001 -0.00001 0.02914 0.00003 56 6 H 1S -0.00007 -0.02351 0.32692 -0.00002 0.00001 57 2S 0.00024 -0.02875 -1.21985 0.00001 0.00005 58 3PX -0.00001 0.01555 0.00718 0.00000 0.00000 59 3PY 0.00370 0.00000 0.00000 0.09124 0.01874 60 3PZ 0.00001 0.01158 -0.06941 0.00000 0.00000 61 7 H 1S 0.00013 -0.02364 0.32671 0.00000 0.00001 62 2S -0.00032 -0.02810 -1.21940 -0.00002 -0.00002 63 3PX 0.00001 0.01556 0.00711 0.00000 0.00000 64 3PY 0.00367 0.00000 0.00000 -0.09128 0.01860 65 3PZ 0.00001 -0.01161 0.06940 0.00000 0.00000 66 8 O 1S 0.00457 -0.01007 0.00501 -0.00001 0.00801 67 2S 0.08173 -0.04372 -0.25521 0.00036 -0.40983 68 2PX -0.02528 -0.01353 -0.13333 0.00027 -0.23518 69 2PY 0.02937 -0.06294 0.30975 -0.00024 0.26470 70 2PZ -0.00001 0.00007 -0.00010 -0.64793 -0.00044 71 3S -0.75899 0.19542 0.15848 -0.00047 0.40981 72 3PX 0.14397 0.04699 0.01583 -0.00064 0.74483 73 3PY -0.27123 0.32733 -0.51726 0.00050 -0.62111 74 3PZ -0.00007 -0.00004 0.00005 0.82189 0.00052 75 4XX 0.02308 -0.06397 -0.09495 0.00012 -0.18225 76 4YY -0.02444 0.04737 -0.08834 0.00009 -0.06292 77 4ZZ 0.04447 -0.02248 -0.08239 0.00014 -0.12497 78 4XY 0.06138 -0.02216 -0.05882 -0.00002 -0.03187 79 4XZ 0.00000 0.00002 -0.00002 0.05917 0.00005 80 4YZ -0.00002 0.00001 0.00001 -0.00096 0.00003 81 9 O 1S -0.00457 -0.01007 0.00501 0.00001 -0.00801 82 2S -0.08169 -0.04373 -0.25521 -0.00039 0.40984 83 2PX 0.02531 -0.01351 -0.13334 -0.00029 0.23522 84 2PY 0.02937 0.06295 -0.30973 -0.00024 0.26468 85 2PZ 0.00004 0.00007 -0.00010 0.64792 0.00049 86 3S 0.75889 0.19549 0.15849 0.00052 -0.40986 87 3PX -0.14402 0.04694 0.01582 0.00067 -0.74487 88 3PY -0.27121 -0.32736 0.51725 0.00050 -0.62106 89 3PZ -0.00001 -0.00002 0.00006 -0.82187 -0.00061 90 4XX -0.02306 -0.06397 -0.09494 -0.00014 0.18225 91 4YY 0.02445 0.04737 -0.08834 -0.00010 0.06294 92 4ZZ -0.04445 -0.02248 -0.08239 -0.00014 0.12498 93 4XY 0.06138 0.02217 0.05883 -0.00001 -0.03188 94 4XZ -0.00002 0.00002 -0.00001 -0.05917 -0.00005 95 4YZ 0.00000 -0.00001 -0.00001 -0.00096 0.00002 46 47 48 49 50 V V V V V Eigenvalues -- 1.02784 1.05407 1.06307 1.12001 1.20942 1 1 C 1S -0.02527 -0.00875 0.00001 -0.00380 0.01239 2 2S -1.42638 -0.05652 0.00054 0.10332 0.24535 3 2PX 0.16250 -0.19648 -0.00005 -0.05329 -0.09432 4 2PY -0.29451 0.15374 0.00007 -0.08562 0.13087 5 2PZ -0.00003 0.00000 0.01111 -0.00002 0.00000 6 3S 6.00070 0.87006 -0.00151 -0.92233 -0.88991 7 3PX 0.30949 2.38712 0.00116 -0.13390 -0.87342 8 3PY 2.42706 0.44165 0.00029 0.65136 -0.26133 9 3PZ -0.00014 -0.00037 0.13330 -0.00001 0.00019 10 4XX -0.09772 0.02127 0.00004 0.02822 -0.04892 11 4YY 0.06090 0.01467 0.00003 0.00472 0.08284 12 4ZZ -0.05592 -0.00072 -0.00002 -0.04401 -0.08433 13 4XY -0.00405 0.06145 0.00012 0.12073 0.06113 14 4XZ 0.00001 0.00005 -0.07949 0.00006 0.00010 15 4YZ 0.00001 -0.00011 0.11439 -0.00016 0.00008 16 2 C 1S 0.02527 0.00875 0.00001 -0.00380 0.01240 17 2S 1.42638 0.05656 0.00012 0.10336 0.24539 18 2PX -0.16251 0.19648 0.00025 -0.05331 -0.09434 19 2PY -0.29450 0.15373 0.00021 0.08560 -0.13086 20 2PZ 0.00004 0.00001 0.01111 -0.00001 0.00001 21 3S -6.00065 -0.87014 -0.00035 -0.92236 -0.89008 22 3PX -0.30934 -2.38707 -0.00159 -0.13372 -0.87334 23 3PY 2.42710 0.44181 -0.00067 -0.65135 0.26150 24 3PZ 0.00006 0.00009 0.13331 -0.00004 0.00011 25 4XX 0.09772 -0.02126 0.00001 0.02821 -0.04892 26 4YY -0.06090 -0.01468 0.00002 0.00474 0.08285 27 4ZZ 0.05592 0.00071 -0.00003 -0.04401 -0.08434 28 4XY -0.00406 0.06144 -0.00004 -0.12074 -0.06112 29 4XZ -0.00002 0.00002 -0.07950 0.00007 0.00004 30 4YZ 0.00000 0.00009 -0.11439 0.00015 -0.00009 31 3 C 1S 0.00000 0.00000 0.00004 0.04384 -0.09095 32 2S 0.00001 0.00004 0.00077 0.72082 -1.44296 33 2PX 0.00000 0.00001 -0.00001 0.08899 0.13476 34 2PY -0.05466 0.10110 0.00008 -0.00001 0.00000 35 2PZ -0.00001 0.00006 -0.12150 0.00007 -0.00010 36 3S -0.00001 -0.00005 -0.00087 -1.10491 3.76455 37 3PX 0.00002 -0.00001 -0.00074 -0.35011 -0.12531 38 3PY 0.47136 0.22526 -0.00003 0.00000 -0.00002 39 3PZ 0.00012 -0.00063 1.09304 -0.00114 0.00052 40 4XX 0.00000 0.00001 0.00023 0.32407 -0.00308 41 4YY 0.00000 0.00001 0.00017 0.00659 -0.05390 42 4ZZ 0.00000 -0.00001 -0.00017 -0.12983 -0.09354 43 4XY -0.00163 -0.12048 -0.00007 -0.00001 0.00000 44 4XZ -0.00002 0.00008 -0.13639 0.00031 0.00004 45 4YZ -0.00011 -0.00007 0.00001 0.00000 0.00005 46 4 H 1S 0.06023 0.55269 0.00044 0.08939 -0.18141 47 2S -0.22453 0.61836 0.00055 0.23832 -0.23457 48 3PX -0.04359 0.00160 0.00001 -0.00272 0.01974 49 3PY -0.01278 -0.04870 -0.00002 0.02491 0.00925 50 3PZ 0.00000 0.00001 0.00586 0.00001 -0.00006 51 5 H 1S -0.06023 -0.55269 -0.00021 0.08944 -0.18141 52 2S 0.22450 -0.61833 -0.00025 0.23839 -0.23454 53 3PX 0.04359 -0.00161 -0.00002 -0.00272 0.01974 54 3PY -0.01278 -0.04870 -0.00004 -0.02491 -0.00925 55 3PZ 0.00001 0.00001 0.00586 0.00000 -0.00003 56 6 H 1S 0.00003 -0.00014 0.21742 0.00103 -0.38001 57 2S 0.00001 -0.00009 0.24285 0.46427 -0.58098 58 3PX 0.00000 0.00000 0.00855 0.06246 0.02265 59 3PY 0.00500 -0.02503 -0.00002 0.00000 -0.00002 60 3PZ 0.00000 -0.00001 0.02802 0.05772 0.02311 61 7 H 1S -0.00002 0.00014 -0.21738 0.00152 -0.38019 62 2S -0.00001 0.00014 -0.24196 0.46463 -0.58144 63 3PX 0.00000 0.00001 -0.00850 0.06253 0.02263 64 3PY 0.00493 -0.02500 -0.00002 0.00000 0.00001 65 3PZ 0.00000 -0.00002 0.02796 -0.05773 -0.02306 66 8 O 1S -0.00424 0.00974 0.00000 -0.02094 -0.01832 67 2S -0.18691 0.19302 -0.00017 -0.39778 -0.31509 68 2PX -0.09276 -0.05831 0.00027 0.30636 0.35142 69 2PY -0.01259 -0.43199 0.00008 0.32496 -0.18148 70 2PZ 0.00003 -0.00018 0.58701 -0.00044 0.00003 71 3S -0.03497 -1.20566 0.00016 1.17151 0.61063 72 3PX 0.44065 0.53167 -0.00035 -0.70483 -1.19437 73 3PY -0.12754 0.53874 -0.00024 -0.54061 0.27959 74 3PZ -0.00010 0.00026 -0.97215 0.00086 -0.00011 75 4XX -0.10947 0.01576 -0.00007 -0.22652 -0.11545 76 4YY -0.11558 0.00291 -0.00003 0.03965 -0.13875 77 4ZZ 0.04027 0.16759 -0.00007 -0.19626 0.00871 78 4XY 0.05397 0.00593 -0.00002 -0.03290 -0.01058 79 4XZ 0.00006 -0.00004 0.08478 -0.00010 -0.00004 80 4YZ 0.00003 -0.00004 0.09570 -0.00008 -0.00004 81 9 O 1S 0.00424 -0.00974 -0.00001 -0.02094 -0.01832 82 2S 0.18693 -0.19305 -0.00049 -0.39777 -0.31508 83 2PX 0.09275 0.05832 0.00024 0.30633 0.35144 84 2PY -0.01260 -0.43202 -0.00062 -0.32494 0.18146 85 2PZ 0.00018 -0.00053 0.58702 -0.00045 0.00006 86 3S 0.03491 1.20572 0.00168 1.17140 0.61058 87 3PX -0.44064 -0.53172 -0.00070 -0.70473 -1.19438 88 3PY -0.12750 0.53883 0.00097 0.54061 -0.27952 89 3PZ -0.00024 0.00088 -0.97218 0.00086 -0.00015 90 4XX 0.10949 -0.01578 -0.00014 -0.22652 -0.11545 91 4YY 0.11557 -0.00291 -0.00007 0.03964 -0.13875 92 4ZZ -0.04026 -0.16760 -0.00027 -0.19625 0.00872 93 4XY 0.05397 0.00593 0.00001 0.03293 0.01058 94 4XZ -0.00004 -0.00007 0.08477 -0.00011 0.00003 95 4YZ -0.00001 0.00008 -0.09570 0.00009 0.00002 51 52 53 54 55 V V V V V Eigenvalues -- 1.32560 1.33991 1.35143 1.40625 1.50418 1 1 C 1S 0.00014 0.01747 0.00002 0.00000 -0.00032 2 2S 0.00016 0.04263 0.00015 -0.00013 -0.15141 3 2PX 0.00061 0.07746 0.00004 -0.00009 0.01916 4 2PY -0.00055 -0.06528 0.00001 -0.00006 -0.12568 5 2PZ -0.03178 0.00016 0.15456 -0.04346 0.00010 6 3S -0.00143 -0.30266 -0.00064 -0.00030 -0.73192 7 3PX 0.00205 0.17020 -0.00048 0.00024 0.40001 8 3PY -0.01386 -1.65913 -0.00179 0.00052 1.08849 9 3PZ -0.16855 0.00128 -0.11368 -0.03956 -0.00024 10 4XX 0.00092 0.09568 -0.00001 -0.00017 -0.17736 11 4YY -0.00025 -0.03033 -0.00003 0.00001 0.03474 12 4ZZ -0.00024 -0.01939 0.00006 0.00014 0.10624 13 4XY -0.00086 -0.09540 -0.00011 0.00010 -0.08240 14 4XZ 0.18460 -0.00142 -0.36023 -0.28671 -0.00005 15 4YZ -0.02669 0.00056 -0.36421 0.37956 -0.00026 16 2 C 1S -0.00015 -0.01747 -0.00001 0.00000 -0.00033 17 2S -0.00021 -0.04263 0.00009 -0.00010 -0.15144 18 2PX -0.00061 -0.07746 -0.00012 -0.00007 0.01917 19 2PY -0.00053 -0.06526 -0.00012 0.00004 0.12569 20 2PZ 0.03181 -0.00043 0.15455 -0.04346 0.00000 21 3S 0.00171 0.30267 0.00012 -0.00043 -0.73171 22 3PX -0.00188 -0.17029 -0.00028 0.00007 0.39995 23 3PY -0.01381 -1.65914 -0.00128 -0.00045 -1.08863 24 3PZ 0.16853 -0.00101 -0.11371 -0.03955 0.00014 25 4XX -0.00086 -0.09570 -0.00014 -0.00014 -0.17736 26 4YY 0.00023 0.03034 0.00006 -0.00003 0.03474 27 4ZZ 0.00022 0.01939 0.00004 0.00015 0.10624 28 4XY -0.00087 -0.09538 -0.00010 -0.00010 0.08242 29 4XZ -0.18467 0.00203 -0.36016 -0.28673 0.00024 30 4YZ -0.02660 -0.00006 0.36424 -0.37954 0.00023 31 3 C 1S 0.00001 0.00000 0.00000 0.00001 -0.02444 32 2S 0.00017 0.00001 -0.00003 -0.00005 -0.31629 33 2PX 0.00001 0.00001 0.00018 -0.00002 -0.28446 34 2PY 0.00164 0.18523 0.00016 0.00002 0.00002 35 2PZ -0.00002 0.00014 -0.15304 0.00736 -0.00006 36 3S -0.00056 0.00005 -0.00093 0.00042 2.71959 37 3PX 0.00001 0.00004 0.00000 -0.00004 -0.11855 38 3PY 0.01038 1.16587 0.00093 0.00012 0.00002 39 3PZ 0.00008 -0.00045 0.60056 -0.34061 -0.00056 40 4XX 0.00004 -0.00001 -0.00014 -0.00022 -0.29793 41 4YY -0.00004 0.00002 -0.00002 0.00018 0.37350 42 4ZZ 0.00002 0.00000 0.00009 0.00006 -0.00660 43 4XY -0.00178 -0.18411 -0.00015 -0.00002 0.00002 44 4XZ 0.00003 -0.00003 0.02438 0.13966 -0.00006 45 4YZ 0.54517 -0.00487 -0.00006 0.00000 0.00016 46 4 H 1S -0.00256 -0.30022 -0.00044 0.00018 0.51073 47 2S -0.00317 -0.39014 -0.00055 0.00025 0.43225 48 3PX 0.00030 0.04064 0.00008 -0.00002 -0.05486 49 3PY -0.00010 -0.01378 0.00002 0.00000 -0.01233 50 3PZ -0.10024 0.00070 0.22854 -0.04624 0.00015 51 5 H 1S 0.00253 0.30024 0.00017 0.00013 0.51073 52 2S 0.00320 0.39015 0.00031 0.00020 0.43228 53 3PX -0.00030 -0.04064 -0.00001 -0.00001 -0.05485 54 3PY -0.00009 -0.01378 -0.00001 -0.00001 0.01233 55 3PZ 0.10028 -0.00108 0.22852 -0.04625 0.00003 56 6 H 1S 0.00005 -0.00003 0.04301 -0.04747 -0.16174 57 2S 0.00013 -0.00028 0.33095 -0.04310 -0.39490 58 3PX 0.00000 -0.00003 0.03926 -0.01232 -0.01416 59 3PY -0.17186 0.02294 0.00004 0.00000 -0.00006 60 3PZ 0.00000 -0.00002 0.03125 -0.02467 -0.04167 61 7 H 1S 0.00005 0.00002 -0.04290 0.04754 -0.16160 62 2S 0.00004 0.00028 -0.33078 0.04305 -0.39455 63 3PX 0.00001 0.00003 -0.03938 0.01228 -0.01416 64 3PY 0.17218 0.01991 0.00000 0.00000 0.00005 65 3PZ 0.00000 -0.00003 0.03126 -0.02459 0.04162 66 8 O 1S 0.00005 0.00582 -0.00004 0.00000 0.03959 67 2S 0.00228 0.26827 -0.00027 -0.00006 0.37867 68 2PX -0.00503 -0.55956 -0.00046 0.00006 0.20164 69 2PY -0.00054 -0.05750 -0.00014 0.00007 0.22123 70 2PZ -0.15357 0.00124 0.01693 -0.11625 -0.00009 71 3S -0.00397 -0.45283 0.00119 0.00005 -1.34024 72 3PX 0.01528 1.70631 0.00140 -0.00029 -0.89362 73 3PY 0.00348 0.39304 0.00087 -0.00024 -0.98203 74 3PZ 0.30110 -0.00242 -0.04160 0.37708 0.00018 75 4XX 0.00159 0.18849 0.00001 0.00010 0.26919 76 4YY 0.00007 0.00295 -0.00014 -0.00004 -0.07070 77 4ZZ -0.00005 -0.00277 -0.00015 -0.00011 0.15652 78 4XY -0.00061 -0.08331 -0.00014 0.00003 0.24148 79 4XZ -0.29509 0.00254 0.11179 0.28763 0.00003 80 4YZ -0.17331 0.00161 -0.13302 -0.19834 -0.00015 81 9 O 1S -0.00005 -0.00582 -0.00004 0.00001 0.03960 82 2S -0.00224 -0.26824 -0.00074 0.00007 0.37872 83 2PX 0.00493 0.55957 0.00047 0.00010 0.20161 84 2PY -0.00054 -0.05754 0.00008 -0.00011 -0.22125 85 2PZ 0.15356 -0.00122 0.01690 -0.11625 -0.00002 86 3S 0.00395 0.45269 0.00185 -0.00024 -1.34040 87 3PX -0.01489 -1.70630 -0.00138 -0.00045 -0.89353 88 3PY 0.00344 0.39320 -0.00023 0.00037 0.98213 89 3PZ -0.30110 0.00236 -0.04154 0.37707 -0.00012 90 4XX -0.00162 -0.18851 -0.00034 0.00012 0.26917 91 4YY 0.00001 -0.00293 -0.00016 0.00003 -0.07066 92 4ZZ 0.00002 0.00279 -0.00011 -0.00009 0.15653 93 4XY -0.00058 -0.08330 -0.00001 -0.00004 -0.24151 94 4XZ 0.29510 -0.00275 0.11174 0.28764 -0.00012 95 4YZ -0.17330 0.00137 0.13305 0.19831 -0.00022 56 57 58 59 60 V V V V V Eigenvalues -- 1.53572 1.68590 1.69716 1.82585 1.86455 1 1 C 1S 0.00001 0.03468 -0.00543 -0.00111 0.00919 2 2S 0.00011 0.59021 -0.03021 0.05942 0.19107 3 2PX 0.00006 0.00370 0.09012 -0.15301 0.09635 4 2PY -0.00009 0.06351 -0.08238 0.15597 -0.07140 5 2PZ -0.10309 0.00001 0.00004 0.00001 -0.00002 6 3S -0.00184 -5.21566 0.51105 0.03998 -0.35266 7 3PX -0.00061 -2.73559 0.13505 0.05324 -0.36546 8 3PY -0.00076 -2.64662 -0.11170 -0.26710 0.17994 9 3PZ 0.26658 0.00042 -0.00016 0.00000 0.00002 10 4XX 0.00008 -0.00660 0.08255 0.22849 -0.39736 11 4YY -0.00001 -0.04151 0.08219 -0.25797 0.13600 12 4ZZ -0.00010 -0.06997 -0.21943 0.04307 0.23824 13 4XY -0.00007 -0.09758 -0.03958 0.39087 0.30274 14 4XZ 0.37719 -0.00001 -0.00022 -0.00008 0.00003 15 4YZ 0.04506 -0.00010 -0.00005 -0.00005 -0.00004 16 2 C 1S -0.00001 -0.03468 -0.00542 -0.00111 0.00921 17 2S -0.00027 -0.59023 -0.02992 0.05940 0.19126 18 2PX -0.00004 -0.00365 0.09013 -0.15304 0.09649 19 2PY 0.00005 0.06355 0.08233 -0.15597 0.07158 20 2PZ 0.10308 0.00000 0.00003 0.00001 -0.00001 21 3S 0.00127 5.21579 0.50842 0.04024 -0.35477 22 3PX 0.00105 2.73539 0.13367 0.05354 -0.36684 23 3PY -0.00177 -2.64679 0.11303 0.26695 -0.17856 24 3PZ -0.26658 -0.00016 -0.00015 -0.00012 -0.00004 25 4XX -0.00020 0.00661 0.08255 0.22846 -0.39742 26 4YY 0.00005 0.04157 0.08216 -0.25793 0.13596 27 4ZZ 0.00016 0.06987 -0.21946 0.04306 0.23828 28 4XY 0.00001 -0.09757 0.03964 -0.39091 -0.30287 29 4XZ -0.37720 0.00003 -0.00018 -0.00007 0.00001 30 4YZ 0.04508 -0.00005 0.00007 0.00015 0.00007 31 3 C 1S -0.00001 -0.00001 -0.06215 -0.00820 -0.02729 32 2S -0.00011 -0.00021 -0.87613 -0.09378 -0.23588 33 2PX -0.00013 0.00001 -0.02715 -0.05919 -0.05411 34 2PY 0.00007 0.31636 -0.00006 0.00002 -0.00004 35 2PZ 0.00000 -0.00001 -0.00002 -0.00003 -0.00006 36 3S 0.00118 0.00089 3.54428 0.63166 1.10532 37 3PX -0.00006 -0.00029 -1.12431 0.25542 -0.00869 38 3PY -0.00002 0.63220 -0.00011 -0.00001 0.00002 39 3PZ -0.00002 0.00014 -0.00034 -0.00161 -0.00043 40 4XX -0.00012 0.00007 0.26807 -0.38611 -0.03274 41 4YY 0.00018 0.00001 0.05562 0.32843 -0.20102 42 4ZZ -0.00002 -0.00009 -0.30170 0.05850 0.19365 43 4XY 0.00013 -0.11810 0.00003 0.00005 -0.00012 44 4XZ -0.00001 -0.00001 0.00011 -0.00070 -0.00027 45 4YZ -0.24443 -0.00022 0.00000 0.00003 0.00000 46 4 H 1S 0.00004 -0.21191 -0.09363 -0.32071 -0.11156 47 2S -0.00025 -1.00262 -0.07126 0.09429 0.04014 48 3PX -0.00003 -0.02389 0.07752 -0.08592 0.20051 49 3PY 0.00000 0.08772 -0.06283 0.24717 -0.10165 50 3PZ -0.15482 0.00003 0.00009 0.00013 0.00004 51 5 H 1S 0.00045 0.21186 -0.09374 -0.32066 -0.11189 52 2S 0.00064 1.00259 -0.07178 0.09437 0.03967 53 3PX -0.00004 0.02394 0.07751 -0.08597 0.20067 54 3PY 0.00003 0.08775 0.06277 -0.24717 0.10165 55 3PZ 0.15482 -0.00006 0.00009 0.00020 0.00007 56 6 H 1S -0.00006 -0.00002 -0.19490 -0.05950 -0.22978 57 2S -0.00018 -0.00001 -0.26289 -0.14890 -0.09566 58 3PX 0.00000 0.00003 0.01664 -0.10592 -0.10861 59 3PY 0.08971 0.01908 -0.00001 -0.00003 0.00001 60 3PZ -0.00002 0.00002 -0.00081 -0.08115 0.00835 61 7 H 1S -0.00007 -0.00007 -0.19482 -0.05803 -0.22931 62 2S -0.00016 -0.00010 -0.26293 -0.14824 -0.09556 63 3PX -0.00001 -0.00002 0.01658 -0.10495 -0.10819 64 3PY -0.08974 0.01877 -0.00001 0.00004 0.00006 65 3PZ 0.00001 0.00002 0.00089 0.08079 -0.00852 66 8 O 1S 0.00002 -0.07539 0.06326 -0.00162 -0.02495 67 2S 0.00020 -1.16141 0.87683 0.13940 0.35326 68 2PX -0.00001 -0.00003 -0.00581 0.01177 -0.16796 69 2PY 0.00005 -0.17053 0.04038 0.00894 0.16760 70 2PZ 0.01488 -0.00001 0.00000 -0.00027 -0.00003 71 3S -0.00037 3.92677 -2.94288 -0.28104 -0.23153 72 3PX -0.00026 -0.40596 -0.03830 -0.26403 -0.14541 73 3PY -0.00025 1.06898 -0.86530 -0.05093 -0.21289 74 3PZ -0.21003 0.00025 -0.00014 0.00066 0.00021 75 4XX 0.00002 -0.26063 0.33764 0.06192 -0.18201 76 4YY -0.00005 -0.59049 0.46103 0.09481 0.14647 77 4ZZ 0.00018 0.01843 -0.19859 -0.11809 0.13379 78 4XY 0.00011 0.04648 -0.05345 0.03436 -0.00396 79 4XZ -0.22369 -0.00009 -0.00002 0.00042 0.00018 80 4YZ 0.37997 -0.00027 0.00006 0.00092 0.00036 81 9 O 1S 0.00002 0.07542 0.06322 -0.00161 -0.02496 82 2S 0.00019 1.16181 0.87628 0.13947 0.35293 83 2PX 0.00018 0.00000 -0.00581 0.01180 -0.16809 84 2PY -0.00015 -0.17054 -0.04030 -0.00898 -0.16734 85 2PZ -0.01488 0.00003 -0.00001 -0.00027 -0.00003 86 3S -0.00101 -3.92809 -2.94100 -0.28129 -0.23044 87 3PX -0.00047 0.40600 -0.03845 -0.26403 -0.14549 88 3PY 0.00069 1.06933 0.86479 0.05104 0.21237 89 3PZ 0.21005 -0.00030 -0.00011 0.00067 0.00020 90 4XX 0.00022 0.26079 0.33753 0.06197 -0.18248 91 4YY 0.00000 0.59071 0.46073 0.09478 0.14679 92 4ZZ -0.00002 -0.01852 -0.19857 -0.11809 0.13379 93 4XY -0.00012 0.04654 0.05345 -0.03437 0.00418 94 4XZ 0.22373 0.00004 -0.00004 0.00035 0.00015 95 4YZ 0.37996 -0.00023 -0.00005 -0.00086 -0.00030 61 62 63 64 65 V V V V V Eigenvalues -- 1.87632 1.88383 1.91815 1.92493 1.94137 1 1 C 1S -0.01357 -0.00001 -0.00004 -0.00373 0.00789 2 2S -0.10858 0.00022 -0.00038 0.16971 0.19683 3 2PX -0.11459 -0.00019 -0.00018 0.06418 0.12561 4 2PY 0.22650 0.00035 0.00027 0.11453 0.11420 5 2PZ 0.00005 0.01804 -0.04309 0.00001 -0.00004 6 3S 2.07166 0.00145 0.00483 -0.04937 0.12080 7 3PX 1.39210 0.00086 0.00278 -0.15835 0.07194 8 3PY 1.36219 0.00062 0.00293 0.00703 -0.28544 9 3PZ -0.00005 0.05879 -0.11490 -0.00001 -0.00015 10 4XX -0.01838 0.00008 -0.00011 -0.12175 0.16312 11 4YY 0.09937 -0.00025 0.00025 0.13369 -0.25614 12 4ZZ -0.01010 0.00019 0.00002 0.05536 0.20439 13 4XY -0.19917 0.00078 -0.00017 -0.03471 -0.22853 14 4XZ -0.00005 0.09452 0.02942 -0.00006 -0.00014 15 4YZ 0.00039 -0.01551 -0.22674 0.00010 0.00001 16 2 C 1S 0.01356 0.00001 0.00003 0.00372 0.00789 17 2S 0.10845 0.00039 0.00028 -0.16992 0.19656 18 2PX 0.11453 -0.00005 0.00009 -0.06432 0.12550 19 2PY 0.22639 -0.00007 0.00032 0.11470 -0.11409 20 2PZ -0.00008 0.01804 0.04309 -0.00002 0.00001 21 3S -2.07124 -0.00162 -0.00489 0.04911 0.12126 22 3PX -1.39164 -0.00111 -0.00280 0.15816 0.07238 23 3PY 1.36256 0.00136 0.00279 0.00660 0.28523 24 3PZ -0.00016 0.05880 0.11490 0.00000 0.00001 25 4XX 0.01875 0.00012 0.00005 0.12143 0.16331 26 4YY -0.09952 -0.00040 -0.00017 -0.13332 -0.25632 27 4ZZ 0.00990 0.00019 -0.00010 -0.05554 0.20431 28 4XY -0.19893 -0.00100 -0.00038 -0.03506 0.22847 29 4XZ -0.00005 0.09453 -0.02945 0.00005 -0.00014 30 4YZ 0.00035 0.01550 -0.22675 0.00010 -0.00016 31 3 C 1S 0.00001 -0.00003 0.00001 0.00003 -0.04118 32 2S 0.00009 -0.00022 0.00000 0.00002 -0.08043 33 2PX 0.00001 -0.00015 0.00005 0.00018 -0.23986 34 2PY -0.02615 -0.00002 -0.00022 0.28000 0.00019 35 2PZ -0.00001 0.02113 0.00000 0.00000 -0.00009 36 3S -0.00036 0.00154 -0.00021 -0.00088 1.38541 37 3PX 0.00001 0.00023 0.00002 -0.00010 0.14006 38 3PY -0.02384 -0.00011 -0.00022 -0.58533 -0.00041 39 3PZ -0.00054 0.84691 0.00000 -0.00006 0.00012 40 4XX -0.00001 -0.00091 -0.00006 0.00006 0.00295 41 4YY 0.00010 0.00044 0.00013 0.00020 -0.42373 42 4ZZ -0.00007 0.00042 -0.00006 -0.00021 0.36324 43 4XY -0.11442 -0.00003 -0.00003 0.71016 0.00045 44 4XZ -0.00020 0.35202 -0.00003 -0.00002 -0.00007 45 4YZ 0.00023 -0.00001 -0.22194 0.00022 -0.00006 46 4 H 1S 0.36528 -0.00037 0.00048 0.03572 0.15658 47 2S 0.48652 0.00053 0.00106 -0.06089 -0.17854 48 3PX -0.16155 -0.00017 -0.00014 0.01546 -0.15123 49 3PY 0.00343 0.00041 -0.00006 -0.07736 0.03307 50 3PZ -0.00002 -0.10340 0.07701 0.00002 0.00011 51 5 H 1S -0.36521 -0.00084 -0.00063 -0.03591 0.15658 52 2S -0.48659 -0.00018 -0.00092 0.06111 -0.17840 53 3PX 0.16133 0.00003 0.00023 -0.01524 -0.15127 54 3PY 0.00327 -0.00044 -0.00009 -0.07728 -0.03316 55 3PZ 0.00019 -0.10340 -0.07703 0.00002 -0.00002 56 6 H 1S -0.00017 0.42923 0.00006 0.00020 -0.37504 57 2S -0.00005 0.10288 0.00000 0.00006 -0.09751 58 3PX -0.00014 0.29919 0.00006 0.00010 -0.18533 59 3PY 0.10575 0.00004 0.44627 0.21452 0.00024 60 3PZ -0.00004 0.05627 0.00000 -0.00003 0.04910 61 7 H 1S 0.00033 -0.42967 0.00007 0.00026 -0.37518 62 2S 0.00011 -0.10349 -0.00001 0.00006 -0.09746 63 3PX 0.00022 -0.29974 -0.00002 0.00013 -0.18530 64 3PY 0.10654 0.00011 -0.44614 0.21445 0.00005 65 3PZ -0.00003 0.05633 0.00003 0.00004 -0.04930 66 8 O 1S 0.01306 -0.00001 0.00003 0.02936 0.01772 67 2S 0.32901 0.00075 0.00080 -0.14824 0.40386 68 2PX 0.08158 -0.00015 -0.00001 -0.22064 0.23334 69 2PY 0.22170 0.00027 0.00031 -0.22198 0.09883 70 2PZ -0.00018 0.16628 0.07641 -0.00005 0.00004 71 3S -1.16508 -0.00153 -0.00272 -0.15194 -1.06313 72 3PX 0.13029 -0.00020 0.00044 0.11107 -0.19941 73 3PY -0.54772 -0.00058 -0.00101 0.12733 -0.32820 74 3PZ 0.00031 -0.42568 -0.13839 0.00005 -0.00011 75 4XX 0.51331 0.00038 0.00065 0.03899 -0.04757 76 4YY -0.34406 0.00019 -0.00007 0.12091 0.15396 77 4ZZ -0.01145 -0.00031 -0.00017 -0.11851 0.08956 78 4XY 0.27541 0.00038 0.00043 0.24066 -0.19375 79 4XZ 0.00048 -0.21529 -0.31344 0.00005 -0.00022 80 4YZ 0.00079 -0.46901 -0.36924 0.00008 -0.00010 81 9 O 1S -0.01304 -0.00003 -0.00005 -0.02939 0.01769 82 2S -0.32924 0.00026 -0.00091 0.14773 0.40411 83 2PX -0.08140 -0.00022 -0.00010 0.22029 0.23362 84 2PY 0.22185 -0.00002 0.00033 -0.22191 -0.09917 85 2PZ -0.00003 0.16629 -0.07640 0.00003 0.00003 86 3S 1.16500 0.00028 0.00312 0.15343 -1.06312 87 3PX -0.13023 -0.00039 -0.00042 -0.11081 -0.19948 88 3PY -0.54782 -0.00016 -0.00113 0.12691 0.32845 89 3PZ 0.00021 -0.42571 0.13838 0.00001 -0.00008 90 4XX -0.51308 -0.00024 -0.00065 -0.03894 -0.04753 91 4YY 0.34391 0.00050 0.00007 -0.12111 0.15377 92 4ZZ 0.01133 -0.00026 0.00010 0.11841 0.08969 93 4XY 0.27549 -0.00003 0.00032 0.24039 0.19405 94 4XZ -0.00027 -0.21528 0.31337 -0.00003 -0.00003 95 4YZ 0.00024 0.46906 -0.36921 0.00002 -0.00002 66 67 68 69 70 V V V V V Eigenvalues -- 2.04574 2.05813 2.08083 2.08164 2.24473 1 1 C 1S 0.00000 0.00002 0.04205 -0.02146 0.00001 2 2S 0.00015 0.00035 0.58822 -0.43413 -0.00008 3 2PX 0.00009 0.00012 0.17128 -0.10081 -0.00006 4 2PY -0.00004 0.00007 0.18540 -0.13694 -0.00001 5 2PZ 0.04613 0.11413 0.00002 0.00013 0.11818 6 3S -0.00023 -0.00129 -0.32196 1.09836 -0.00027 7 3PX -0.00022 -0.00122 -0.54059 1.38203 -0.00005 8 3PY -0.00025 -0.00020 -0.62044 0.05732 0.00012 9 3PZ 0.00768 0.54712 0.00011 0.00018 0.16969 10 4XX 0.00008 -0.00034 -0.15829 0.46015 0.00019 11 4YY 0.00003 0.00017 -0.23249 -0.18292 -0.00007 12 4ZZ -0.00015 0.00027 0.51569 -0.41077 -0.00001 13 4XY -0.00011 0.00007 0.01407 -0.02449 -0.00020 14 4XZ 0.12015 0.09386 0.00019 -0.00017 0.34406 15 4YZ -0.09458 0.40167 -0.00001 0.00036 -0.27744 16 2 C 1S -0.00001 -0.00003 0.04218 0.02120 0.00001 17 2S 0.00002 -0.00045 0.59086 0.43057 -0.00003 18 2PX 0.00007 -0.00011 0.17188 0.09977 -0.00005 19 2PY 0.00005 0.00010 -0.18625 -0.13583 0.00000 20 2PZ 0.04616 -0.11411 0.00001 -0.00012 0.11817 21 3S 0.00045 0.00143 -0.32871 -1.09633 -0.00033 22 3PX 0.00018 0.00134 -0.54889 -1.37868 -0.00025 23 3PY -0.00005 -0.00030 0.62088 0.05371 -0.00009 24 3PZ 0.00786 -0.54712 -0.00007 -0.00024 0.16968 25 4XX 0.00012 0.00040 -0.16107 -0.45916 0.00012 26 4YY 0.00003 -0.00010 -0.23138 0.18431 0.00000 27 4ZZ -0.00018 -0.00041 0.51817 0.40762 0.00000 28 4XY 0.00011 0.00014 -0.01423 -0.02434 0.00022 29 4XZ 0.12019 -0.09379 0.00016 0.00009 0.34412 30 4YZ 0.09443 0.40170 0.00017 0.00035 0.27745 31 3 C 1S -0.00001 0.00000 -0.05588 0.00017 0.00000 32 2S -0.00007 0.00011 -0.70083 0.00212 0.00009 33 2PX 0.00006 -0.00004 0.06003 -0.00017 -0.00003 34 2PY 0.00001 -0.00004 0.00013 0.04054 0.00000 35 2PZ -0.18603 -0.00003 -0.00002 -0.00001 0.06961 36 3S 0.00026 -0.00024 2.16530 -0.00660 -0.00003 37 3PX -0.00054 0.00017 -1.30986 0.00398 0.00056 38 3PY -0.00002 0.00017 -0.00042 -0.16421 -0.00004 39 3PZ 0.81606 0.00014 -0.00016 0.00004 -0.20609 40 4XX -0.00020 -0.00004 0.47859 -0.00144 -0.00026 41 4YY 0.00000 -0.00009 0.12441 -0.00038 0.00023 42 4ZZ 0.00021 0.00010 -0.52264 0.00159 0.00000 43 4XY 0.00000 -0.00020 0.00046 0.16027 0.00001 44 4XZ 0.53251 0.00008 0.00049 0.00003 -0.03196 45 4YZ -0.00002 -0.06123 0.00001 0.00003 0.00001 46 4 H 1S -0.00003 0.00002 0.02773 -0.03399 0.00011 47 2S -0.00011 -0.00034 -0.39020 0.35107 -0.00004 48 3PX 0.00008 0.00007 -0.18724 -0.16179 0.00008 49 3PY -0.00007 -0.00028 0.10560 0.31885 -0.00027 50 3PZ 0.02388 -0.47787 0.00004 -0.00037 -0.27620 51 5 H 1S -0.00001 0.00002 0.02794 0.03381 0.00011 52 2S 0.00002 0.00034 -0.39232 -0.34870 -0.00010 53 3PX 0.00005 -0.00011 -0.18628 0.16294 0.00012 54 3PY 0.00005 -0.00022 -0.10366 0.31944 0.00030 55 3PZ 0.02372 0.47788 0.00013 0.00034 -0.27619 56 6 H 1S 0.42025 0.00004 0.06045 -0.00015 -0.08546 57 2S 0.10588 0.00004 -0.09089 0.00028 -0.00823 58 3PX -0.23466 -0.00006 0.19612 -0.00061 0.03901 59 3PY 0.00003 0.12708 0.00025 0.07613 0.00004 60 3PZ -0.44554 -0.00006 0.01946 -0.00009 0.16112 61 7 H 1S -0.42021 -0.00010 0.06028 -0.00020 0.08538 62 2S -0.10584 0.00000 -0.09104 0.00027 0.00806 63 3PX 0.23501 -0.00001 0.19597 -0.00057 -0.03950 64 3PY -0.00001 -0.12722 0.00017 0.07571 0.00002 65 3PZ -0.44539 -0.00009 -0.01919 0.00003 0.16132 66 8 O 1S 0.00001 -0.00004 0.02947 0.03804 -0.00001 67 2S 0.00005 -0.00005 0.19777 -0.01058 -0.00018 68 2PX -0.00003 -0.00007 -0.15117 0.14278 0.00014 69 2PY -0.00003 0.00018 -0.05330 -0.20805 -0.00003 70 2PZ 0.06759 0.11188 0.00002 0.00006 0.03764 71 3S -0.00023 0.00123 -0.95303 -1.06453 0.00060 72 3PX 0.00013 -0.00025 -0.06117 0.20752 -0.00046 73 3PY -0.00004 0.00003 -0.25231 0.10857 0.00019 74 3PZ -0.25001 -0.28765 -0.00013 -0.00032 -0.16604 75 4XX -0.00002 -0.00012 0.05565 0.16674 -0.00006 76 4YY 0.00001 -0.00003 0.05313 0.14553 0.00020 77 4ZZ 0.00006 0.00004 0.10337 -0.21925 -0.00027 78 4XY -0.00007 -0.00001 0.03872 -0.07020 -0.00035 79 4XZ 0.16117 0.20930 0.00026 0.00008 0.59637 80 4YZ 0.08784 -0.29951 0.00001 -0.00021 -0.13874 81 9 O 1S 0.00002 0.00003 0.02924 -0.03822 -0.00001 82 2S 0.00011 0.00006 0.19783 0.00937 -0.00021 83 2PX 0.00000 0.00015 -0.15203 -0.14186 0.00012 84 2PY 0.00004 0.00014 0.05206 -0.20835 0.00003 85 2PZ 0.06763 -0.11185 -0.00001 -0.00007 0.03764 86 3S -0.00055 -0.00110 -0.94663 1.07026 0.00078 87 3PX 0.00020 0.00027 -0.06241 -0.20711 -0.00042 88 3PY 0.00010 0.00001 0.25298 0.10704 -0.00022 89 3PZ -0.25009 0.28755 -0.00004 0.00029 -0.16604 90 4XX 0.00000 0.00011 0.05464 -0.16709 -0.00017 91 4YY 0.00005 0.00002 0.05223 -0.14584 0.00023 92 4ZZ 0.00003 -0.00004 0.10470 0.21861 -0.00021 93 4XY 0.00009 0.00003 -0.03916 -0.06997 0.00035 94 4XZ 0.16126 -0.20928 0.00024 -0.00015 0.59639 95 4YZ -0.08780 -0.29950 -0.00011 -0.00024 0.13871 71 72 73 74 75 V V V V V Eigenvalues -- 2.38303 2.38679 2.44022 2.46357 2.47873 1 1 C 1S 0.00009 0.03704 0.06216 0.00008 0.00200 2 2S -0.00019 -0.05763 0.32532 0.00000 -0.04396 3 2PX -0.00055 -0.24780 0.10385 -0.00080 -0.21222 4 2PY 0.00008 0.08786 -0.56840 -0.00047 0.01507 5 2PZ -0.08244 0.00015 -0.00002 0.01904 -0.00002 6 3S -0.00214 -0.67107 -3.59351 -0.00430 -0.16430 7 3PX -0.00099 -0.46283 -0.18715 -0.00093 -0.11866 8 3PY -0.00024 0.02004 -2.41758 -0.00315 -0.22786 9 3PZ -0.03410 0.00017 0.00016 -0.10312 0.00038 10 4XX 0.00032 0.01459 0.05152 -0.00044 -0.05980 11 4YY -0.00036 -0.09606 -0.64640 -0.00004 0.15094 12 4ZZ 0.00069 0.35620 0.57684 0.00084 0.00818 13 4XY -0.00014 -0.04994 -0.00855 -0.00059 -0.20626 14 4XZ 0.38032 -0.00092 0.00046 -0.49003 0.00185 15 4YZ 0.19428 -0.00034 -0.00051 0.52676 -0.00198 16 2 C 1S 0.00007 0.03703 -0.06217 -0.00006 -0.00201 17 2S -0.00028 -0.05767 -0.32527 -0.00022 0.04392 18 2PX -0.00058 -0.24782 -0.10383 0.00055 0.21222 19 2PY -0.00026 -0.08794 -0.56839 -0.00050 0.01507 20 2PZ -0.08244 0.00014 0.00006 -0.01904 0.00004 21 3S -0.00081 -0.67053 3.59359 0.00408 0.16437 22 3PX -0.00082 -0.46291 0.18708 0.00075 0.11867 23 3PY -0.00067 -0.02038 -2.41761 -0.00315 -0.22785 24 3PZ -0.03407 0.00006 -0.00002 0.10311 -0.00035 25 4XX 0.00023 0.01458 -0.05151 0.00023 0.05975 26 4YY -0.00017 -0.09594 0.64639 0.00020 -0.15088 27 4ZZ 0.00061 0.35610 -0.57689 -0.00069 -0.00820 28 4XY 0.00014 0.04994 -0.00852 -0.00061 -0.20626 29 4XZ 0.38041 -0.00112 -0.00056 0.48996 -0.00184 30 4YZ -0.19419 0.00023 -0.00052 0.52674 -0.00194 31 3 C 1S 0.00005 0.02068 -0.00001 0.00003 0.00001 32 2S -0.00027 -0.23815 0.00003 -0.00006 0.00004 33 2PX 0.00075 0.36967 -0.00005 0.00018 0.00002 34 2PY 0.00001 -0.00001 -0.01556 0.00171 0.45971 35 2PZ 0.01132 -0.00002 -0.00001 0.00000 0.00000 36 3S -0.00174 -0.63137 0.00019 -0.00082 -0.00018 37 3PX 0.00178 0.61665 -0.00010 0.00033 0.00011 38 3PY 0.00004 0.00002 0.02771 0.00485 1.19402 39 3PZ -0.48301 0.00146 0.00007 0.00009 0.00001 40 4XX -0.00086 -0.27415 0.00004 -0.00003 0.00001 41 4YY 0.00093 0.40294 -0.00003 -0.00007 -0.00003 42 4ZZ 0.00014 -0.00606 -0.00002 0.00013 0.00002 43 4XY 0.00002 0.00003 0.17135 -0.00014 -0.04528 44 4XZ 0.18730 -0.00047 -0.00001 -0.00002 0.00001 45 4YZ 0.00003 -0.00002 -0.00030 0.31876 -0.00139 46 4 H 1S 0.00020 0.07686 0.08574 0.00020 0.03493 47 2S -0.00036 -0.16038 -0.48512 -0.00123 -0.19412 48 3PX 0.00041 0.11432 -0.41348 -0.00089 -0.14667 49 3PY -0.00094 -0.39092 0.22827 -0.00028 -0.12842 50 3PZ 0.62097 -0.00138 -0.00009 0.03116 -0.00012 51 5 H 1S 0.00018 0.07684 -0.08574 -0.00018 -0.03493 52 2S -0.00015 -0.16034 0.48519 0.00116 0.19411 53 3PX 0.00049 0.11443 0.41352 0.00082 0.14662 54 3PY 0.00108 0.39097 0.22817 -0.00023 -0.12846 55 3PZ 0.62095 -0.00138 -0.00009 -0.03129 0.00009 56 6 H 1S -0.00513 0.02727 0.00000 0.00002 0.00000 57 2S -0.24526 -0.09922 0.00003 0.00009 0.00002 58 3PX 0.21428 -0.14165 0.00000 -0.00008 -0.00004 59 3PY 0.00000 -0.00004 -0.05496 0.23023 -0.64229 60 3PZ 0.12407 -0.23753 0.00001 -0.00006 -0.00001 61 7 H 1S 0.00525 0.02711 -0.00001 0.00001 0.00001 62 2S 0.24485 -0.10029 -0.00003 0.00000 0.00003 63 3PX -0.21508 -0.14096 0.00003 -0.00004 -0.00005 64 3PY -0.00005 0.00000 -0.05449 -0.23550 -0.64029 65 3PZ 0.12500 0.23664 -0.00004 0.00002 -0.00002 66 8 O 1S -0.00006 -0.02638 0.00311 -0.00015 -0.03018 67 2S -0.00149 -0.66396 0.20086 -0.00219 -0.52996 68 2PX 0.00018 0.05564 -0.11843 -0.00034 -0.05477 69 2PY -0.00026 -0.11401 -0.02259 -0.00031 -0.07388 70 2PZ -0.02710 0.00004 0.00005 -0.03420 0.00009 71 3S 0.00432 1.90497 -0.24294 0.00700 1.53889 72 3PX -0.00109 -0.46490 0.26636 0.00203 0.46686 73 3PY 0.00157 0.69355 0.14083 0.00265 0.55961 74 3PZ 0.10972 -0.00009 -0.00030 0.25691 -0.00077 75 4XX -0.00048 -0.17592 -0.14369 -0.00005 0.06039 76 4YY 0.00067 0.29474 0.00227 0.00031 0.10368 77 4ZZ -0.00068 -0.33418 0.16309 -0.00140 -0.40534 78 4XY -0.00041 -0.13383 -0.01078 0.00039 0.09445 79 4XZ 0.21826 -0.00094 0.00036 -0.38360 0.00153 80 4YZ 0.05756 0.00006 -0.00026 0.25387 -0.00083 81 9 O 1S -0.00006 -0.02638 -0.00311 0.00011 0.03018 82 2S -0.00148 -0.66402 -0.20067 0.00163 0.52993 83 2PX 0.00020 0.05568 0.11842 0.00033 0.05477 84 2PY 0.00023 0.11402 -0.02263 -0.00026 -0.07388 85 2PZ -0.02709 0.00002 -0.00003 0.03421 -0.00009 86 3S 0.00424 1.90505 0.24238 -0.00518 -1.53876 87 3PX -0.00116 -0.46507 -0.26630 -0.00204 -0.46675 88 3PY -0.00145 -0.69351 0.14107 0.00190 0.55956 89 3PZ 0.10966 -0.00001 0.00025 -0.25694 0.00077 90 4XX -0.00044 -0.17591 0.14371 0.00007 -0.06040 91 4YY 0.00066 0.29475 -0.00233 -0.00021 -0.10368 92 4ZZ -0.00072 -0.33420 -0.16299 0.00104 0.40532 93 4XY 0.00040 0.13390 -0.01080 0.00036 0.09444 94 4XZ 0.21836 -0.00109 -0.00042 0.38350 -0.00149 95 4YZ -0.05753 -0.00013 -0.00027 0.25387 -0.00086 76 77 78 79 80 V V V V V Eigenvalues -- 2.52778 2.53169 2.62044 2.69438 2.72691 1 1 C 1S -0.00773 -0.00009 0.03260 -0.00009 -0.04195 2 2S 0.30715 0.00442 -0.19629 0.00014 0.10516 3 2PX 0.27174 0.00372 -0.50644 0.00026 0.33441 4 2PY 0.02245 0.00034 -0.17194 0.00001 -0.25194 5 2PZ -0.00031 0.01878 0.00010 -0.06047 -0.00011 6 3S -0.05418 -0.00110 -1.76171 0.00468 0.87703 7 3PX 0.12743 0.00138 -1.25923 0.00183 0.47198 8 3PY 0.14873 0.00157 -0.72084 0.00181 -0.17501 9 3PZ -0.00011 0.00020 0.00025 0.00545 -0.00009 10 4XX 0.39731 0.00532 -0.04894 0.00026 0.09444 11 4YY -0.31327 -0.00427 -0.01567 0.00015 0.14641 12 4ZZ -0.13285 -0.00174 0.23969 -0.00055 -0.32636 13 4XY -0.06566 -0.00089 -0.19157 -0.00077 -0.25266 14 4XZ -0.00340 0.22224 -0.00004 -0.48186 -0.00012 15 4YZ -0.00046 0.04352 0.00008 -0.42190 0.00017 16 2 C 1S -0.00773 -0.00009 -0.03260 0.00009 -0.04194 17 2S 0.30716 0.00434 0.19627 -0.00016 0.10513 18 2PX 0.27176 0.00371 0.50642 -0.00021 0.33435 19 2PY -0.02243 -0.00038 -0.17197 0.00004 0.25187 20 2PZ -0.00030 0.01878 -0.00006 0.06046 -0.00012 21 3S -0.05442 -0.00062 1.76172 -0.00454 0.87605 22 3PX 0.12741 0.00148 1.25916 -0.00175 0.47165 23 3PY -0.14856 -0.00190 -0.72092 0.00185 0.17538 24 3PZ -0.00004 0.00020 -0.00016 -0.00545 -0.00005 25 4XX 0.39734 0.00530 0.04894 -0.00035 0.09433 26 4YY -0.31334 -0.00424 0.01569 -0.00013 0.14641 27 4ZZ -0.13282 -0.00173 -0.23971 0.00059 -0.32624 28 4XY 0.06557 0.00088 -0.19155 -0.00067 0.25252 29 4XZ -0.00313 0.22224 0.00007 0.48182 -0.00021 30 4YZ 0.00067 -0.04355 0.00008 -0.42195 -0.00002 31 3 C 1S -0.09301 -0.00127 0.00000 0.00000 -0.00090 32 2S 0.23910 0.00316 -0.00002 0.00001 0.18225 33 2PX -0.50499 -0.00682 0.00002 0.00003 0.12391 34 2PY 0.00007 0.00001 -0.01777 -0.00118 -0.00018 35 2PZ -0.00230 0.16098 -0.00001 -0.00001 0.00009 36 3S 2.82860 0.03853 -0.00005 -0.00002 -0.39062 37 3PX -0.88460 -0.01229 0.00001 0.00011 0.62398 38 3PY 0.00007 0.00000 -0.58348 -0.00086 -0.00017 39 3PZ -0.01570 1.14663 0.00002 -0.00004 -0.00005 40 4XX -0.08373 -0.00086 -0.00003 0.00003 0.13364 41 4YY 0.46208 0.00639 0.00003 0.00005 0.11595 42 4ZZ -0.43527 -0.00628 0.00001 -0.00007 -0.32736 43 4XY 0.00002 0.00001 -0.22121 0.00151 0.00020 44 4XZ 0.00602 -0.43662 -0.00001 -0.00001 0.00032 45 4YZ 0.00010 -0.00001 -0.00007 -0.39118 0.00006 46 4 H 1S 0.02870 0.00038 -0.04387 0.00014 -0.03201 47 2S 0.14430 0.00171 -0.60228 0.00038 -0.00466 48 3PX 0.32243 0.00429 -0.19179 -0.00014 -0.20782 49 3PY -0.19851 -0.00263 -0.38072 -0.00021 0.19490 50 3PZ -0.00297 0.21036 -0.00001 -0.51514 0.00009 51 5 H 1S 0.02870 0.00038 0.04386 -0.00015 -0.03204 52 2S 0.14427 0.00179 0.60226 -0.00036 -0.00473 53 3PX 0.32243 0.00432 0.19175 0.00007 -0.20786 54 3PY 0.19845 0.00266 -0.38072 -0.00027 -0.19497 55 3PZ -0.00294 0.21037 0.00006 0.51514 -0.00006 56 6 H 1S -0.05245 0.04147 0.00000 0.00000 0.03461 57 2S -0.25915 0.61220 0.00001 -0.00007 -0.21839 58 3PX 0.18142 -0.48189 0.00001 -0.00005 -0.29036 59 3PY 0.00004 -0.00001 0.35434 -0.24694 0.00002 60 3PZ 0.02044 -0.08742 -0.00001 -0.00008 -0.35424 61 7 H 1S -0.05134 -0.04292 0.00000 0.00000 0.03462 62 2S -0.24265 -0.61913 -0.00002 -0.00002 -0.21818 63 3PX 0.16843 0.48648 0.00002 -0.00005 -0.29070 64 3PY -0.00009 -0.00001 0.35443 0.24655 -0.00005 65 3PZ -0.01789 -0.08733 0.00001 0.00008 0.35421 66 8 O 1S 0.06971 0.00094 0.00355 0.00011 0.03299 67 2S 0.66868 0.00896 -0.47253 0.00119 0.22765 68 2PX 0.09008 0.00117 0.14359 0.00009 -0.03728 69 2PY 0.03434 0.00043 -0.06444 0.00000 -0.06240 70 2PZ -0.00124 0.08999 -0.00001 -0.00666 -0.00002 71 3S -2.41363 -0.03235 1.15208 -0.00424 -0.86229 72 3PX -0.33378 -0.00451 -0.88910 0.00043 0.74470 73 3PY -1.09773 -0.01464 0.46737 -0.00156 0.04532 74 3PZ 0.00581 -0.44198 0.00013 0.01905 -0.00003 75 4XX -0.16881 -0.00228 0.10092 -0.00046 -0.55702 76 4YY -0.11138 -0.00135 0.21856 -0.00029 0.33791 77 4ZZ 0.61809 0.00819 -0.20062 0.00101 0.36734 78 4XY -0.19877 -0.00270 -0.40308 -0.00040 0.17273 79 4XZ 0.00080 -0.07756 -0.00024 -0.27241 0.00013 80 4YZ 0.00684 -0.52473 0.00013 0.03359 0.00006 81 9 O 1S 0.06971 0.00094 -0.00355 -0.00010 0.03297 82 2S 0.66877 0.00899 0.47248 -0.00120 0.22733 83 2PX 0.09006 0.00118 -0.14360 -0.00010 -0.03731 84 2PY -0.03435 -0.00044 -0.06442 0.00003 0.06241 85 2PZ -0.00122 0.08999 0.00000 0.00666 -0.00002 86 3S -2.41386 -0.03242 -1.15194 0.00416 -0.86118 87 3PX -0.33371 -0.00454 0.88917 -0.00034 0.74468 88 3PY 1.09782 0.01470 0.46722 -0.00163 -0.04584 89 3PZ 0.00571 -0.44198 -0.00011 -0.01902 -0.00002 90 4XX -0.16881 -0.00227 -0.10102 0.00034 -0.55695 91 4YY -0.11142 -0.00138 -0.21845 0.00039 0.33806 92 4ZZ 0.61815 0.00820 0.20060 -0.00094 0.36707 93 4XY 0.19881 0.00270 -0.40309 -0.00038 -0.17279 94 4XZ 0.00094 -0.07751 0.00023 0.27242 0.00004 95 4YZ -0.00674 0.52473 0.00011 0.03354 -0.00007 81 82 83 84 85 V V V V V Eigenvalues -- 2.74104 2.81542 2.81994 2.94320 2.99683 1 1 C 1S 0.04201 0.00003 0.01454 -0.01518 -0.08215 2 2S -0.04745 -0.00036 -0.31441 -0.00918 0.58542 3 2PX -0.08450 -0.00029 -0.30477 -0.09359 0.26055 4 2PY 0.07082 -0.00007 0.13246 -0.05761 -0.05805 5 2PZ -0.00011 -0.03738 0.00008 0.00001 -0.00009 6 3S -2.17320 -0.00121 -0.57248 0.04247 1.83070 7 3PX -0.72106 -0.00103 -0.14802 -0.18422 1.10607 8 3PY -0.83277 0.00003 0.33462 -0.14612 -0.00678 9 3PZ 0.00012 0.01536 0.00005 0.00002 -0.00029 10 4XX -0.28079 -0.00010 -0.35467 -0.42176 0.08240 11 4YY 0.02580 -0.00022 0.13618 0.23637 0.25899 12 4ZZ 0.32478 0.00028 0.14122 -0.04486 -0.58175 13 4XY 0.38513 0.00006 0.15635 -0.06096 -0.34395 14 4XZ -0.00069 -0.06170 0.00017 0.00007 -0.00021 15 4YZ -0.00097 -0.43888 0.00017 0.00006 -0.00007 16 2 C 1S -0.04204 -0.00002 0.01453 -0.01518 0.08215 17 2S 0.04755 0.00008 -0.31436 -0.00922 -0.58538 18 2PX 0.08471 0.00006 -0.30473 -0.09361 -0.26052 19 2PY 0.07095 -0.00017 -0.13240 0.05760 -0.05801 20 2PZ 0.00011 0.03738 0.00003 -0.00001 0.00007 21 3S 2.17371 0.00076 -0.57196 0.04239 -1.83064 22 3PX 0.72127 0.00092 -0.14785 -0.18429 -1.10604 23 3PY -0.83268 -0.00023 -0.33481 0.14609 -0.00668 24 3PZ -0.00005 -0.01536 0.00005 0.00001 0.00025 25 4XX 0.28099 -0.00026 -0.35462 -0.42176 -0.08240 26 4YY -0.02581 0.00033 0.13618 0.23635 -0.25896 27 4ZZ -0.32496 -0.00013 0.14115 -0.04483 0.58175 28 4XY 0.38524 -0.00003 -0.15622 0.06101 -0.34396 29 4XZ 0.00071 0.06167 0.00002 0.00004 0.00018 30 4YZ -0.00098 -0.43888 0.00022 -0.00003 -0.00003 31 3 C 1S 0.00001 -0.00002 -0.06686 -0.06228 0.00001 32 2S 0.00002 0.00019 0.50668 0.10094 0.00000 33 2PX 0.00006 -0.00010 -0.29505 0.00303 -0.00002 34 2PY 0.70982 -0.00033 0.00011 0.00005 0.31039 35 2PZ 0.00000 0.00002 -0.00020 -0.00013 0.00001 36 3S -0.00028 0.00043 1.21778 1.31102 -0.00007 37 3PX 0.00015 0.00006 0.09182 -0.32423 0.00003 38 3PY 0.52705 -0.00042 0.00003 0.00007 0.57274 39 3PZ 0.00003 0.00005 -0.00039 -0.00017 -0.00002 40 4XX -0.00005 0.00015 0.35647 -0.66059 0.00000 41 4YY 0.00006 0.00001 0.08279 0.45577 0.00005 42 4ZZ -0.00002 -0.00019 -0.55861 0.25061 -0.00004 43 4XY -0.87236 0.00039 -0.00012 0.00000 -0.56784 44 4XZ -0.00002 0.00003 0.00035 -0.00037 0.00000 45 4YZ -0.00064 0.80342 -0.00030 -0.00001 0.00040 46 4 H 1S -0.05434 0.00000 0.08563 0.00963 -0.05236 47 2S -0.08672 -0.00016 0.14355 -0.18728 -0.02331 48 3PX 0.01234 0.00015 0.04075 -0.21176 -0.33713 49 3PY 0.21398 -0.00013 0.11759 0.18795 -0.02879 50 3PZ -0.00092 -0.25341 0.00012 0.00007 0.00000 51 5 H 1S 0.05431 0.00008 0.08564 0.00963 0.05236 52 2S 0.08671 0.00029 0.14359 -0.18727 0.02331 53 3PX -0.01243 -0.00014 0.04075 -0.21176 0.33714 54 3PY 0.21392 -0.00028 -0.11755 -0.18792 -0.02880 55 3PZ 0.00092 0.25343 -0.00012 0.00004 0.00001 56 6 H 1S 0.00002 -0.00002 -0.06090 -0.13043 0.00002 57 2S 0.00000 -0.00006 -0.23138 -0.16450 0.00001 58 3PX -0.00004 -0.00011 -0.26722 0.44389 -0.00003 59 3PY 0.13972 0.43587 -0.00013 -0.00002 0.12138 60 3PZ -0.00004 -0.00013 -0.33597 0.02158 0.00002 61 7 H 1S 0.00002 -0.00003 -0.06075 -0.13034 0.00002 62 2S -0.00001 -0.00012 -0.23096 -0.16443 0.00003 63 3PX -0.00004 -0.00011 -0.26768 0.44377 -0.00004 64 3PY 0.14017 -0.43625 0.00020 -0.00001 0.12073 65 3PZ 0.00003 0.00014 0.33565 -0.02139 -0.00001 66 8 O 1S -0.05845 0.00002 -0.01010 0.00591 -0.00430 67 2S -0.60578 -0.00020 0.00283 0.16636 0.35579 68 2PX -0.05720 0.00006 0.04742 -0.00850 -0.04157 69 2PY 0.00355 -0.00001 0.05553 0.01903 0.00093 70 2PZ 0.00001 0.01196 -0.00001 0.00000 0.00001 71 3S 2.15657 0.00053 0.16222 -0.50159 -1.04664 72 3PX -0.06050 -0.00123 -0.91110 -0.44795 1.31163 73 3PY 0.87384 -0.00032 -0.29913 -0.09526 0.11171 74 3PZ 0.00034 0.07528 0.00009 -0.00002 -0.00001 75 4XX 0.19573 0.00042 0.42136 -0.15110 -0.62590 76 4YY 0.22133 -0.00053 -0.45740 0.23590 0.42022 77 4ZZ -0.55004 0.00022 0.00709 -0.00441 0.08905 78 4XY 0.33641 -0.00068 -0.57905 -0.55624 0.44012 79 4XZ -0.00036 0.31284 -0.00034 -0.00015 0.00045 80 4YZ 0.00042 0.28838 -0.00010 0.00002 0.00025 81 9 O 1S 0.05847 -0.00003 -0.01008 0.00591 0.00430 82 2S 0.60588 0.00018 0.00299 0.16636 -0.35580 83 2PX 0.05714 -0.00003 0.04743 -0.00848 0.04157 84 2PY 0.00360 -0.00005 -0.05553 -0.01903 0.00095 85 2PZ -0.00001 -0.01196 0.00000 0.00000 0.00000 86 3S -2.15699 -0.00032 0.16165 -0.50163 1.04658 87 3PX 0.06113 0.00051 -0.91102 -0.44812 -1.31155 88 3PY 0.87375 -0.00013 0.29944 0.09536 0.11182 89 3PZ -0.00031 -0.07532 0.00015 -0.00001 -0.00003 90 4XX -0.19602 -0.00007 0.42138 -0.15098 0.62593 91 4YY -0.22115 0.00017 -0.45755 0.23577 -0.42030 92 4ZZ 0.55021 -0.00025 0.00724 -0.00440 -0.08902 93 4XY 0.33618 -0.00020 0.57902 0.55636 0.43999 94 4XZ 0.00032 -0.31283 -0.00008 -0.00014 -0.00038 95 4YZ 0.00038 0.28843 -0.00015 -0.00001 0.00025 86 87 88 89 90 V V V V V Eigenvalues -- 3.14752 3.23181 3.25974 3.39609 3.71794 1 1 C 1S -0.00819 -0.03723 0.05266 0.00001 0.14419 2 2S 0.32232 0.26821 -0.41516 -0.00011 -0.74457 3 2PX -0.19643 -0.30852 0.31035 -0.00014 0.32843 4 2PY 0.57077 -0.23166 0.27453 0.00000 0.27576 5 2PZ 0.00004 0.00004 -0.00006 -0.00161 -0.00007 6 3S -0.83216 0.22153 -0.42319 -0.00018 -1.11774 7 3PX -0.19204 -0.18091 0.10723 -0.00008 0.61350 8 3PY -0.37060 -0.11707 0.13526 0.00003 -0.35688 9 3PZ 0.00007 0.00003 -0.00002 -0.03585 -0.00011 10 4XX -0.81380 -0.04042 -0.14816 -0.00010 0.23955 11 4YY 0.84894 0.08099 0.04947 0.00010 0.31999 12 4ZZ -0.10077 -0.21763 0.30327 0.00006 0.66990 13 4XY 0.06767 0.29137 -0.40906 0.00005 -0.97493 14 4XZ 0.00018 -0.00006 0.00009 -0.05821 0.00007 15 4YZ -0.00002 -0.00004 0.00012 -0.00196 0.00016 16 2 C 1S 0.00818 -0.03723 0.05266 0.00001 -0.14420 17 2S -0.32221 0.26828 -0.41521 -0.00012 0.74463 18 2PX 0.19637 -0.30850 0.31037 -0.00013 -0.32841 19 2PY 0.57084 0.23162 -0.27441 0.00001 0.27581 20 2PZ -0.00006 0.00001 -0.00003 -0.00161 0.00002 21 3S 0.83231 0.22142 -0.42297 -0.00011 1.11778 22 3PX 0.19199 -0.18092 0.10727 -0.00006 -0.61351 23 3PY -0.37056 0.11716 -0.13532 -0.00005 -0.35682 24 3PZ -0.00003 0.00001 0.00000 -0.03585 0.00010 25 4XX 0.81383 -0.04056 -0.14791 -0.00008 -0.23971 26 4YY -0.84894 0.08115 0.04920 0.00008 -0.31988 27 4ZZ 0.10067 -0.21767 0.30327 0.00005 -0.66993 28 4XY 0.06742 -0.29136 0.40909 -0.00005 -0.97493 29 4XZ -0.00014 0.00000 0.00001 -0.05821 0.00001 30 4YZ 0.00004 -0.00002 -0.00002 0.00198 0.00009 31 3 C 1S -0.00001 0.05758 0.08850 0.00002 0.00000 32 2S 0.00003 -0.37696 -0.59759 -0.00022 0.00001 33 2PX 0.00000 -0.59163 -0.27150 -0.00044 0.00001 34 2PY -0.26728 0.00004 -0.00002 -0.00001 0.09642 35 2PZ -0.00001 -0.00034 -0.00018 0.84534 0.00000 36 3S 0.00008 -0.28333 -0.56700 0.00014 -0.00003 37 3PX -0.00002 -0.43288 -0.19485 -0.00042 0.00003 38 3PY -0.26216 0.00001 -0.00003 -0.00002 0.08680 39 3PZ 0.00000 -0.00026 -0.00014 0.72754 0.00002 40 4XX 0.00000 0.02506 0.02913 -0.00070 -0.00001 41 4YY -0.00005 0.74727 0.65897 0.00025 0.00001 42 4ZZ -0.00001 -0.62316 -0.23932 0.00059 0.00001 43 4XY 0.27037 0.00005 0.00007 -0.00003 -0.16264 44 4XZ 0.00000 0.00006 0.00000 1.18602 -0.00001 45 4YZ 0.00028 0.00004 0.00001 -0.00008 0.00004 46 4 H 1S 0.02610 -0.32262 0.43009 -0.00002 0.62512 47 2S -0.06313 -0.31092 0.35318 0.00001 0.42079 48 3PX -0.29111 -0.46064 0.52207 -0.00004 0.53777 49 3PY 0.38532 -0.36352 0.54156 -0.00001 0.55455 50 3PZ 0.00006 0.00008 -0.00007 -0.00602 -0.00010 51 5 H 1S -0.02622 -0.32262 0.43007 -0.00002 -0.62513 52 2S 0.06301 -0.31094 0.35317 0.00000 -0.42080 53 3PX 0.29098 -0.46065 0.52206 -0.00004 -0.53771 54 3PY 0.38544 0.36352 -0.54151 0.00001 0.55462 55 3PZ -0.00006 0.00004 -0.00002 -0.00602 0.00000 56 6 H 1S -0.00001 0.38628 0.26972 0.67309 0.00000 57 2S -0.00002 0.34412 0.28617 0.53005 0.00001 58 3PX 0.00002 -0.41364 -0.29135 -0.56483 0.00000 59 3PY 0.01500 0.00001 0.00001 0.00001 0.03365 60 3PZ -0.00002 0.58921 0.43140 0.80472 -0.00001 61 7 H 1S -0.00001 0.38649 0.26984 -0.67290 0.00000 62 2S -0.00002 0.34429 0.28624 -0.52990 -0.00001 63 3PX 0.00001 -0.41343 -0.29116 0.56412 0.00000 64 3PY 0.01486 0.00003 0.00003 -0.00004 0.03355 65 3PZ 0.00001 -0.58978 -0.43176 0.80482 0.00000 66 8 O 1S -0.02345 -0.00252 0.04629 0.00002 0.05984 67 2S 0.03775 0.06270 -0.17325 -0.00006 0.01270 68 2PX -0.10481 -0.05995 0.00255 -0.00001 0.05401 69 2PY -0.00574 -0.04432 -0.06807 -0.00001 -0.00813 70 2PZ 0.00002 -0.00001 -0.00003 0.00258 -0.00001 71 3S 0.22324 -0.13853 -0.08271 -0.00003 -0.65567 72 3PX -0.42978 -0.19217 -0.08857 -0.00021 0.40069 73 3PY 0.12809 -0.11175 0.07077 -0.00002 0.08498 74 3PZ 0.00002 0.00000 0.00003 -0.04532 -0.00005 75 4XX 0.07959 -0.04940 0.01493 0.00013 -0.14063 76 4YY -0.10408 -0.12546 0.23436 0.00001 0.40845 77 4ZZ -0.08071 0.07437 0.11980 0.00003 0.20899 78 4XY -0.53286 -0.23395 -0.13042 -0.00017 0.03471 79 4XZ -0.00005 -0.00011 -0.00006 -0.05377 0.00013 80 4YZ 0.00008 -0.00005 0.00000 0.09267 0.00006 81 9 O 1S 0.02344 -0.00253 0.04630 0.00001 -0.05985 82 2S -0.03768 0.06268 -0.17326 -0.00005 -0.01272 83 2PX 0.10480 -0.05997 0.00257 0.00000 -0.05401 84 2PY -0.00577 0.04433 0.06807 0.00001 -0.00812 85 2PZ -0.00002 -0.00001 -0.00002 0.00258 0.00001 86 3S -0.22332 -0.13845 -0.08276 -0.00002 0.65571 87 3PX 0.42983 -0.19215 -0.08844 -0.00020 -0.40067 88 3PY 0.12808 0.11172 -0.07074 0.00004 0.08499 89 3PZ -0.00001 0.00000 0.00003 -0.04531 0.00001 90 4XX -0.07968 -0.04941 0.01491 0.00011 0.14062 91 4YY 0.10413 -0.12548 0.23438 -0.00001 -0.40846 92 4ZZ 0.08072 0.07435 0.11982 0.00001 -0.20901 93 4XY -0.53284 0.23398 0.13031 0.00017 0.03466 94 4XZ 0.00005 -0.00010 -0.00006 -0.05376 -0.00010 95 4YZ 0.00006 0.00007 -0.00001 -0.09269 0.00007 91 92 93 94 95 V V V V V Eigenvalues -- 3.94752 4.06278 4.25140 4.43804 4.60842 1 1 C 1S 0.12509 -0.03309 -0.29029 -0.07730 -0.30472 2 2S -0.84596 0.11632 1.84947 0.65294 1.80552 3 2PX 0.05752 0.01145 -0.01231 -0.00467 0.00348 4 2PY -0.02882 0.03363 0.24269 0.11736 -0.18911 5 2PZ -0.00004 -0.00001 -0.00002 0.00000 0.00002 6 3S -0.89989 3.17864 0.09797 0.07718 0.75585 7 3PX -0.34227 2.02786 -0.11511 -0.19680 -0.45344 8 3PY 0.08071 0.88477 0.19728 -0.17433 0.27677 9 3PZ 0.00012 -0.00038 0.00008 0.00001 0.00008 10 4XX 0.55750 -0.08600 -1.30143 -0.47923 -1.53092 11 4YY 0.46527 0.05918 -1.16747 -0.37056 -1.88799 12 4ZZ 0.55310 -0.21878 -1.03409 -0.27621 -0.97132 13 4XY -0.15624 0.20150 -0.15367 -0.06812 -0.41010 14 4XZ -0.00001 -0.00003 0.00007 0.00002 0.00013 15 4YZ 0.00006 -0.00002 0.00006 0.00001 0.00007 16 2 C 1S 0.12508 0.03308 -0.29029 -0.07730 0.30472 17 2S -0.84591 -0.11627 1.84945 0.65296 -1.80556 18 2PX 0.05751 -0.01144 -0.01231 -0.00468 -0.00350 19 2PY 0.02882 0.03362 -0.24269 -0.11735 -0.18910 20 2PZ -0.00003 0.00001 0.00000 0.00000 -0.00002 21 3S -0.89978 -3.17857 0.09814 0.07709 -0.75588 22 3PX -0.34220 -2.02776 -0.11496 -0.19682 0.45343 23 3PY -0.08071 0.88493 -0.19733 0.17439 0.27673 24 3PZ 0.00009 0.00025 0.00007 0.00000 -0.00008 25 4XX 0.55749 0.08600 -1.30138 -0.47923 1.53086 26 4YY 0.46520 -0.05924 -1.16749 -0.37059 1.88807 27 4ZZ 0.55307 0.21876 -1.03408 -0.27621 0.97133 28 4XY 0.15622 0.20150 0.15370 0.06814 -0.41008 29 4XZ 0.00000 -0.00001 0.00004 0.00001 -0.00006 30 4YZ -0.00004 0.00000 -0.00002 0.00000 0.00000 31 3 C 1S -0.06235 0.00000 0.14014 -0.45103 0.00000 32 2S 0.57832 -0.00003 -0.50509 2.69582 0.00002 33 2PX 0.05761 -0.00001 0.10050 0.02827 0.00000 34 2PY 0.00000 -0.08580 0.00000 -0.00001 0.03491 35 2PZ 0.00000 0.00000 0.00006 0.00002 0.00000 36 3S -2.11489 -0.00012 -2.17179 1.38943 -0.00002 37 3PX 0.60260 0.00002 0.72005 0.09335 0.00000 38 3PY -0.00003 -0.56595 -0.00002 -0.00002 -0.14831 39 3PZ 0.00055 -0.00007 0.00004 0.00018 -0.00001 40 4XX -0.35070 0.00002 0.39918 -2.00772 -0.00002 41 4YY -0.08908 0.00004 0.53963 -1.86159 -0.00001 42 4ZZ -0.44525 0.00002 0.49572 -2.04340 -0.00002 43 4XY 0.00001 -0.06962 0.00000 0.00002 -0.04121 44 4XZ 0.00007 -0.00001 0.00004 0.00005 0.00000 45 4YZ 0.00001 -0.00011 0.00000 0.00001 0.00000 46 4 H 1S 0.03898 -0.05968 0.36107 0.09636 0.49954 47 2S 0.06755 0.51023 -0.05959 -0.15212 -0.18854 48 3PX 0.04004 -0.17454 0.25030 0.09107 0.47075 49 3PY 0.00697 -0.00251 0.16510 0.07440 0.28935 50 3PZ -0.00001 0.00003 -0.00005 -0.00002 -0.00008 51 5 H 1S 0.03898 0.05970 0.36108 0.09637 -0.49956 52 2S 0.06757 -0.51023 -0.05954 -0.15213 0.18854 53 3PX 0.04004 0.17455 0.25028 0.09107 -0.47073 54 3PY -0.00698 -0.00254 -0.16514 -0.07442 0.28940 55 3PZ 0.00000 -0.00004 -0.00001 -0.00001 0.00002 56 6 H 1S 0.26277 -0.00001 0.05598 0.30465 0.00000 57 2S 0.10616 -0.00003 0.15128 -0.32863 -0.00001 58 3PX -0.08782 0.00001 -0.04088 -0.18590 0.00000 59 3PY 0.00000 -0.01517 0.00000 0.00001 0.01929 60 3PZ 0.09303 -0.00001 -0.06727 0.28594 0.00000 61 7 H 1S 0.26264 0.00002 0.05601 0.30457 0.00001 62 2S 0.10584 0.00004 0.15135 -0.32879 0.00000 63 3PX -0.08767 -0.00002 -0.04090 -0.18565 0.00000 64 3PY 0.00001 -0.01516 0.00000 0.00002 0.01931 65 3PZ -0.09306 0.00000 0.06732 -0.28603 0.00000 66 8 O 1S -0.35802 0.42043 -0.18447 0.00764 -0.02298 67 2S -0.27093 0.53117 -0.30164 -0.18514 -0.22728 68 2PX 0.06882 -0.08351 -0.02853 0.01567 0.00059 69 2PY -0.15602 0.19576 -0.07342 0.02121 0.01116 70 2PZ -0.00004 0.00007 -0.00003 0.00001 0.00001 71 3S 4.12829 -5.47612 2.57178 0.11448 0.62172 72 3PX 0.00973 0.67308 -0.19465 0.00090 -0.47009 73 3PY 0.80275 -0.89425 0.56844 0.35640 0.21966 74 3PZ 0.00012 -0.00035 0.00024 0.00008 0.00009 75 4XX -1.26120 1.27417 -0.40865 0.15355 0.16051 76 4YY -1.09025 1.29953 -0.59010 0.29297 0.03970 77 4ZZ -1.22073 1.53941 -0.68461 -0.08067 -0.19883 78 4XY 0.10621 0.08013 -0.08867 0.16114 -0.17686 79 4XZ -0.00002 0.00000 -0.00009 0.00001 -0.00009 80 4YZ 0.00004 -0.00008 0.00008 0.00013 0.00005 81 9 O 1S -0.35802 -0.42044 -0.18445 0.00763 0.02297 82 2S -0.27092 -0.53117 -0.30162 -0.18516 0.22726 83 2PX 0.06882 0.08352 -0.02853 0.01569 -0.00059 84 2PY 0.15601 0.19576 0.07342 -0.02122 0.01116 85 2PZ -0.00003 -0.00006 -0.00003 0.00001 -0.00001 86 3S 4.12822 5.47623 2.57150 0.11461 -0.62157 87 3PX 0.00970 -0.67312 -0.19463 0.00088 0.47009 88 3PY -0.80274 -0.89422 -0.56837 -0.35644 0.21959 89 3PZ 0.00010 0.00031 0.00021 0.00007 -0.00006 90 4XX -1.26119 -1.27419 -0.40860 0.15350 -0.16056 91 4YY -1.09022 -1.29958 -0.59006 0.29298 -0.03969 92 4ZZ -1.22071 -1.53945 -0.68453 -0.08071 0.19879 93 4XY -0.10619 0.08013 0.08865 -0.16114 -0.17685 94 4XZ -0.00002 0.00001 -0.00007 0.00001 0.00008 95 4YZ -0.00004 -0.00007 -0.00008 -0.00011 0.00005 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05199 2 2S -0.06643 0.33598 3 2PX 0.01695 -0.02805 0.33976 4 2PY -0.01039 0.01822 0.04292 0.42970 5 2PZ 0.00000 0.00000 0.00001 -0.00001 0.39554 6 3S -0.13978 0.23983 -0.06821 0.00846 0.00003 7 3PX 0.02215 -0.04367 0.07629 0.01396 0.00005 8 3PY -0.00594 0.00398 0.01554 0.09664 0.00001 9 3PZ -0.00001 0.00001 0.00004 -0.00001 0.26272 10 4XX -0.01559 -0.00494 0.01781 -0.01883 0.00000 11 4YY -0.01692 -0.00264 -0.00829 0.01170 0.00000 12 4ZZ -0.01086 -0.01795 -0.00322 0.00107 0.00000 13 4XY -0.00139 0.00343 -0.01769 -0.00117 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00206 15 4YZ 0.00000 0.00000 0.00001 0.00000 0.01575 16 2 C 1S 0.02198 -0.04451 0.00113 -0.08956 0.00000 17 2S -0.04451 0.08187 -0.00172 0.18106 0.00000 18 2PX 0.00114 -0.00174 0.04378 -0.01401 0.00004 19 2PY 0.08956 -0.18106 0.01398 -0.31209 0.00002 20 2PZ 0.00000 0.00000 0.00005 0.00001 0.33362 21 3S -0.00684 0.02897 0.01170 0.14427 0.00000 22 3PX -0.00750 0.01551 0.03392 -0.02485 0.00003 23 3PY 0.00848 -0.02554 0.00247 -0.07076 0.00002 24 3PZ 0.00000 0.00000 0.00003 0.00001 0.21679 25 4XX 0.00481 -0.01130 -0.00062 -0.01770 0.00000 26 4YY -0.00616 0.01143 0.00202 0.00562 0.00000 27 4ZZ 0.00222 -0.00465 -0.00050 -0.00678 0.00000 28 4XY -0.00044 0.00153 -0.00986 -0.00361 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00535 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.02072 31 3 C 1S -0.00341 0.00683 0.00845 0.00845 0.00000 32 2S 0.00789 -0.01938 -0.02134 -0.02914 -0.00002 33 2PX -0.01515 0.03719 0.03641 0.02177 -0.00001 34 2PY -0.00244 0.00510 0.04928 -0.01991 -0.00002 35 2PZ 0.00000 0.00000 0.00000 0.00001 -0.01951 36 3S 0.01224 -0.01528 -0.03099 -0.04318 -0.00001 37 3PX -0.01177 0.01961 0.02140 0.01750 -0.00005 38 3PY -0.00140 0.00471 0.04382 -0.00113 -0.00002 39 3PZ 0.00000 0.00000 0.00001 0.00001 -0.02426 40 4XX -0.00140 0.00357 0.01245 -0.00200 0.00000 41 4YY 0.00229 -0.00503 -0.01136 0.00499 0.00000 42 4ZZ -0.00107 0.00255 0.00374 -0.00206 0.00000 43 4XY -0.00078 0.00174 0.00372 0.00180 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00043 45 4YZ 0.00000 0.00000 -0.00001 0.00000 -0.00663 46 4 H 1S -0.07013 0.13907 -0.18454 -0.18391 0.00003 47 2S -0.02308 0.05232 -0.14847 -0.16004 0.00003 48 3PX -0.00461 0.00809 -0.00308 -0.00796 0.00000 49 3PY -0.00391 0.00765 -0.00715 -0.00073 0.00000 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.01014 51 5 H 1S 0.01720 -0.03855 0.00433 -0.04552 0.00000 52 2S 0.01870 -0.03977 0.02173 -0.07940 0.00000 53 3PX 0.00073 -0.00124 -0.00050 -0.00135 0.00000 54 3PY 0.00083 -0.00169 0.00146 -0.00410 0.00000 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00875 56 6 H 1S -0.00404 0.00967 0.01742 -0.00628 -0.00517 57 2S -0.00412 0.01035 0.02248 0.00140 -0.03072 58 3PX 0.00007 0.00031 0.00087 0.00028 -0.00066 59 3PY -0.00005 0.00002 0.00078 -0.00021 0.00067 60 3PZ 0.00003 0.00012 0.00018 0.00006 -0.00023 61 7 H 1S -0.00403 0.00965 0.01739 -0.00627 0.00517 62 2S -0.00411 0.01031 0.02243 0.00140 0.03079 63 3PX 0.00007 0.00031 0.00087 0.00028 0.00066 64 3PY -0.00005 0.00002 0.00078 -0.00021 -0.00067 65 3PZ -0.00003 -0.00012 -0.00018 -0.00006 -0.00023 66 8 O 1S 0.00639 -0.00706 -0.03617 0.00999 0.00001 67 2S -0.00852 0.00769 0.08415 -0.03303 -0.00002 68 2PX 0.06649 -0.14058 -0.30600 0.13793 0.00006 69 2PY -0.02664 0.05736 0.12361 -0.04380 -0.00005 70 2PZ -0.00002 0.00004 0.00009 -0.00003 0.05868 71 3S -0.00296 -0.01295 0.06738 0.02961 -0.00005 72 3PX 0.03589 -0.07231 -0.16426 0.07609 0.00002 73 3PY -0.02289 0.04518 0.08587 -0.03125 -0.00005 74 3PZ -0.00001 0.00003 0.00006 -0.00002 0.00499 75 4XX -0.00558 0.00943 0.00079 -0.00895 0.00000 76 4YY -0.00033 0.00088 0.00675 -0.00026 0.00000 77 4ZZ 0.00387 -0.00552 -0.00429 -0.00240 0.00001 78 4XY 0.00611 -0.01152 -0.01664 -0.00398 0.00000 79 4XZ 0.00000 -0.00001 -0.00001 0.00000 -0.01093 80 4YZ 0.00000 0.00000 0.00001 0.00000 0.00707 81 9 O 1S -0.00193 0.00447 0.01006 0.00247 0.00000 82 2S 0.00767 -0.01488 -0.02205 -0.01963 0.00001 83 2PX -0.00761 0.01701 -0.01652 0.05824 -0.00001 84 2PY -0.02379 0.05805 0.02886 0.05221 -0.00002 85 2PZ 0.00000 0.00000 -0.00003 -0.00001 -0.16123 86 3S -0.00193 -0.00291 -0.06642 0.02717 -0.00001 87 3PX -0.00599 0.01110 -0.00633 0.03729 -0.00001 88 3PY -0.01473 0.03944 0.02554 0.03195 -0.00001 89 3PZ 0.00000 0.00001 -0.00003 0.00000 -0.14956 90 4XX 0.00068 -0.00031 0.00235 -0.00199 0.00000 91 4YY 0.00132 -0.00245 0.00058 -0.00212 0.00000 92 4ZZ 0.00092 -0.00092 0.00093 -0.00442 0.00000 93 4XY -0.00129 0.00302 0.00189 0.00748 0.00000 94 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00713 95 4YZ 0.00000 0.00000 0.00000 0.00000 0.00193 6 7 8 9 10 6 3S 0.21267 7 3PX -0.04079 0.03172 8 3PY 0.01235 0.00055 0.03010 9 3PZ 0.00002 0.00004 0.00001 0.17740 10 4XX -0.00654 0.00188 -0.00280 0.00000 0.00282 11 4YY -0.00050 0.00039 0.00128 0.00000 -0.00129 12 4ZZ -0.01055 0.00131 0.00047 0.00000 -0.00005 13 4XY 0.00699 -0.00390 0.00135 0.00000 -0.00072 14 4XZ 0.00000 0.00000 0.00000 0.00019 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.01072 0.00000 16 2 C 1S -0.00684 -0.00750 -0.00848 0.00000 0.00481 17 2S 0.02897 0.01551 0.02554 0.00000 -0.01130 18 2PX 0.01169 0.03393 -0.00248 0.00002 -0.00062 19 2PY -0.14427 0.02484 -0.07077 0.00001 0.01770 20 2PZ 0.00002 0.00004 0.00001 0.21679 0.00000 21 3S -0.02116 0.01520 0.00956 0.00000 -0.00908 22 3PX 0.01519 0.00418 -0.00095 0.00002 0.00300 23 3PY -0.00956 0.00095 -0.00913 0.00001 0.00447 24 3PZ 0.00001 0.00003 0.00001 0.14334 0.00000 25 4XX -0.00907 0.00300 -0.00447 0.00000 0.00086 26 4YY 0.00908 -0.00256 0.00214 0.00000 -0.00004 27 4ZZ -0.00213 -0.00110 -0.00108 0.00000 0.00039 28 4XY 0.00697 -0.00203 0.00050 0.00000 -0.00061 29 4XZ 0.00000 0.00000 0.00000 -0.00531 0.00000 30 4YZ 0.00000 0.00000 0.00000 -0.01441 0.00000 31 3 C 1S 0.00832 0.00549 0.00580 0.00000 -0.00098 32 2S -0.01760 -0.00671 -0.01097 -0.00001 0.00315 33 2PX 0.06330 0.02075 -0.00659 0.00000 -0.01031 34 2PY -0.01793 0.03898 -0.02955 -0.00001 -0.00333 35 2PZ 0.00000 0.00000 0.00001 -0.01262 0.00000 36 3S -0.00619 -0.00257 -0.01420 -0.00001 0.00025 37 3PX 0.02388 0.00722 -0.00023 -0.00003 -0.00298 38 3PY -0.00599 0.01072 -0.00333 -0.00001 0.00177 39 3PZ 0.00000 0.00000 0.00000 -0.02158 0.00000 40 4XX -0.00029 0.00347 -0.00009 0.00000 0.00088 41 4YY -0.00397 -0.00469 0.00178 0.00000 -0.00010 42 4ZZ 0.00388 0.00216 -0.00100 0.00000 -0.00051 43 4XY 0.00118 -0.00385 0.00313 0.00000 0.00108 44 4XZ 0.00000 0.00000 0.00000 0.00243 0.00000 45 4YZ 0.00000 0.00000 0.00000 -0.00492 0.00000 46 4 H 1S 0.12554 -0.05823 -0.04148 0.00001 -0.00155 47 2S 0.05604 -0.03807 -0.03568 0.00001 -0.00007 48 3PX 0.00598 -0.00174 -0.00198 0.00000 0.00017 49 3PY 0.00627 -0.00238 -0.00046 0.00000 -0.00044 50 3PZ 0.00000 0.00000 0.00000 0.00684 0.00000 51 5 H 1S -0.05942 0.00600 -0.01816 0.00000 0.00423 52 2S -0.05491 0.00486 -0.02092 0.00001 0.00754 53 3PX -0.00162 0.00056 -0.00059 0.00000 0.00002 54 3PY -0.00068 0.00053 -0.00074 0.00000 0.00025 55 3PZ 0.00000 0.00000 0.00000 0.00581 0.00000 56 6 H 1S 0.01615 0.00866 -0.00676 -0.00903 -0.00173 57 2S 0.01456 0.00889 -0.00304 -0.03227 -0.00156 58 3PX 0.00045 0.00039 0.00010 -0.00045 -0.00008 59 3PY -0.00033 0.00052 -0.00038 0.00049 -0.00003 60 3PZ 0.00053 0.00013 -0.00028 -0.00020 -0.00008 61 7 H 1S 0.01613 0.00865 -0.00675 0.00904 -0.00173 62 2S 0.01453 0.00889 -0.00302 0.03233 -0.00157 63 3PX 0.00045 0.00039 0.00010 0.00045 -0.00008 64 3PY -0.00033 0.00052 -0.00038 -0.00050 -0.00003 65 3PZ -0.00053 -0.00013 0.00028 -0.00020 0.00008 66 8 O 1S 0.02858 0.00795 0.01269 0.00000 -0.00598 67 2S -0.07827 -0.02297 -0.02718 0.00000 0.01461 68 2PX -0.06884 -0.06831 0.03337 0.00000 -0.01758 69 2PY 0.05229 -0.01699 0.04593 -0.00002 0.02369 70 2PZ 0.00003 0.00003 -0.00002 0.01360 0.00001 71 3S -0.10149 -0.02904 -0.02135 -0.00002 0.01034 72 3PX -0.03536 -0.03551 0.01646 -0.00001 -0.01016 73 3PY 0.04156 -0.01068 0.02945 -0.00002 0.01543 74 3PZ 0.00002 0.00002 -0.00001 -0.01485 0.00001 75 4XX 0.00721 -0.00056 -0.00264 0.00000 0.00014 76 4YY 0.00068 -0.00020 0.00295 0.00000 0.00130 77 4ZZ -0.00177 0.00100 -0.00065 0.00000 -0.00050 78 4XY -0.00701 -0.00307 -0.00159 0.00000 -0.00054 79 4XZ 0.00000 0.00000 0.00000 -0.00678 0.00000 80 4YZ 0.00000 0.00000 0.00000 0.00366 0.00000 81 9 O 1S -0.02080 -0.00002 -0.00829 0.00000 -0.00003 82 2S 0.04318 0.00485 0.01593 0.00000 0.00034 83 2PX 0.01168 -0.03383 0.01586 0.00000 0.00034 84 2PY 0.12376 -0.04230 0.05688 -0.00001 0.00115 85 2PZ -0.00001 -0.00004 -0.00002 -0.14949 0.00000 86 3S 0.07718 -0.01493 0.03479 -0.00001 -0.00387 87 3PX 0.00939 -0.02016 0.01165 -0.00001 0.00035 88 3PY 0.08093 -0.02681 0.03757 0.00000 0.00155 89 3PZ -0.00001 -0.00004 -0.00002 -0.12947 0.00000 90 4XX -0.00002 0.00162 -0.00086 0.00000 -0.00008 91 4YY -0.00721 0.00210 -0.00259 0.00000 0.00029 92 4ZZ -0.00066 -0.00065 -0.00089 0.00000 0.00025 93 4XY 0.00095 0.00220 0.00105 0.00000 -0.00055 94 4XZ 0.00000 0.00000 0.00000 -0.00396 0.00000 95 4YZ 0.00000 0.00000 0.00000 0.00301 0.00000 11 12 13 14 15 11 4YY 0.00119 12 4ZZ 0.00043 0.00118 13 4XY 0.00021 0.00012 0.00235 14 4XZ 0.00000 0.00000 0.00000 0.00126 15 4YZ 0.00000 0.00000 0.00000 -0.00069 0.00124 16 2 C 1S -0.00616 0.00222 0.00044 0.00000 0.00000 17 2S 0.01143 -0.00465 -0.00153 0.00000 0.00000 18 2PX 0.00202 -0.00050 0.00986 0.00000 0.00000 19 2PY -0.00562 0.00678 -0.00361 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 -0.00535 0.02072 21 3S 0.00908 -0.00213 -0.00697 0.00000 0.00000 22 3PX -0.00256 -0.00110 0.00203 0.00000 0.00000 23 3PY -0.00214 0.00108 0.00050 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 -0.00530 0.01441 25 4XX -0.00004 0.00039 0.00061 0.00000 0.00000 26 4YY -0.00033 -0.00052 -0.00028 0.00000 0.00000 27 4ZZ -0.00052 0.00030 -0.00013 0.00000 0.00000 28 4XY 0.00028 0.00013 0.00102 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00037 -0.00010 30 4YZ 0.00000 0.00000 0.00000 0.00010 -0.00084 31 3 C 1S 0.00097 -0.00067 -0.00232 0.00000 0.00000 32 2S -0.00230 0.00106 0.00545 0.00000 0.00000 33 2PX 0.00412 -0.00030 -0.00874 0.00000 0.00000 34 2PY 0.00299 -0.00152 -0.01204 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 -0.00011 0.00058 36 3S -0.00147 0.00148 0.00540 0.00000 0.00000 37 3PX 0.00143 -0.00069 -0.00349 0.00000 0.00000 38 3PY -0.00107 -0.00093 -0.00528 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00316 -0.00192 40 4XX -0.00032 -0.00044 0.00015 0.00000 0.00000 41 4YY 0.00011 0.00033 0.00000 0.00000 0.00000 42 4ZZ 0.00019 -0.00006 -0.00048 0.00000 0.00000 43 4XY -0.00083 -0.00010 0.00043 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 -0.00118 0.00055 45 4YZ 0.00000 0.00000 0.00000 -0.00079 0.00053 46 4 H 1S -0.00195 -0.00583 0.01224 0.00000 0.00000 47 2S -0.00125 -0.00176 0.01120 0.00000 0.00000 48 3PX -0.00021 -0.00043 0.00011 0.00000 0.00000 49 3PY 0.00014 -0.00031 0.00032 0.00000 0.00000 50 3PZ 0.00000 0.00000 0.00000 -0.00002 0.00044 51 5 H 1S 0.00085 0.00063 -0.00717 0.00000 0.00000 52 2S -0.00252 0.00059 -0.00580 0.00000 0.00000 53 3PX 0.00018 0.00002 -0.00011 0.00000 0.00000 54 3PY -0.00021 0.00007 0.00018 0.00000 0.00000 55 3PZ 0.00000 0.00000 0.00000 -0.00019 0.00055 56 6 H 1S 0.00033 -0.00014 -0.00100 0.00315 -0.00223 57 2S 0.00057 -0.00037 -0.00200 0.00677 -0.00479 58 3PX 0.00004 -0.00001 -0.00011 0.00001 -0.00001 59 3PY 0.00003 -0.00002 -0.00017 0.00008 -0.00005 60 3PZ 0.00001 0.00002 -0.00002 0.00003 -0.00003 61 7 H 1S 0.00033 -0.00013 -0.00100 -0.00315 0.00223 62 2S 0.00057 -0.00036 -0.00200 -0.00678 0.00480 63 3PX 0.00004 -0.00001 -0.00011 -0.00001 0.00001 64 3PY 0.00003 -0.00002 -0.00017 -0.00008 0.00005 65 3PZ -0.00001 -0.00002 0.00002 0.00003 -0.00003 66 8 O 1S 0.00237 0.00229 0.00713 0.00000 0.00000 67 2S -0.00516 -0.00461 -0.01612 -0.00001 0.00000 68 2PX 0.01087 0.01212 0.01979 0.00001 -0.00001 69 2PY -0.01684 -0.00445 0.01459 -0.00001 0.00000 70 2PZ 0.00000 -0.00001 -0.00001 0.03209 -0.01861 71 3S -0.00198 -0.00327 -0.02203 -0.00001 0.00001 72 3PX 0.00640 0.00627 0.00943 0.00001 0.00000 73 3PY -0.01114 -0.00330 0.00842 -0.00001 0.00000 74 3PZ 0.00000 -0.00001 -0.00001 0.02304 -0.01509 75 4XX -0.00019 -0.00053 -0.00032 0.00000 0.00000 76 4YY -0.00086 -0.00014 0.00116 0.00000 0.00000 77 4ZZ 0.00028 0.00039 0.00017 0.00000 0.00000 78 4XY 0.00041 0.00078 0.00069 0.00000 0.00000 79 4XZ 0.00000 0.00000 0.00000 -0.00050 -0.00015 80 4YZ 0.00000 0.00000 0.00000 0.00127 -0.00050 81 9 O 1S -0.00147 -0.00032 -0.00060 0.00000 0.00000 82 2S 0.00229 0.00072 0.00089 0.00000 0.00000 83 2PX -0.00493 0.00000 -0.01074 0.00000 0.00000 84 2PY -0.00634 -0.00034 -0.00541 0.00000 0.00000 85 2PZ 0.00000 0.00000 0.00000 0.00578 -0.00096 86 3S 0.00362 0.00143 0.00125 0.00000 0.00000 87 3PX -0.00271 -0.00008 -0.00621 0.00000 0.00000 88 3PY -0.00478 -0.00042 -0.00351 0.00000 0.00000 89 3PZ 0.00000 0.00000 0.00000 0.00454 -0.00269 90 4XX 0.00024 -0.00003 -0.00038 0.00000 0.00000 91 4YY 0.00008 -0.00006 0.00055 0.00000 0.00000 92 4ZZ -0.00031 0.00006 -0.00024 0.00000 0.00000 93 4XY 0.00056 -0.00019 0.00055 0.00000 0.00000 94 4XZ 0.00000 0.00000 0.00000 -0.00005 -0.00046 95 4YZ 0.00000 0.00000 0.00000 -0.00020 -0.00023 16 17 18 19 20 16 2 C 1S 2.05199 17 2S -0.06643 0.33598 18 2PX 0.01695 -0.02806 0.33975 19 2PY 0.01039 -0.01822 -0.04291 0.42970 20 2PZ 0.00000 0.00000 0.00002 0.00001 0.39555 21 3S -0.13979 0.23983 -0.06821 -0.00845 0.00002 22 3PX 0.02215 -0.04367 0.07628 -0.01396 0.00004 23 3PY 0.00593 -0.00397 -0.01554 0.09664 0.00002 24 3PZ 0.00000 0.00000 0.00003 0.00002 0.26273 25 4XX -0.01559 -0.00494 0.01781 0.01882 0.00000 26 4YY -0.01692 -0.00264 -0.00829 -0.01170 0.00000 27 4ZZ -0.01086 -0.01795 -0.00322 -0.00107 0.00000 28 4XY 0.00139 -0.00343 0.01769 -0.00117 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00206 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.01575 31 3 C 1S -0.00341 0.00683 0.00845 -0.00845 0.00000 32 2S 0.00789 -0.01938 -0.02134 0.02914 -0.00002 33 2PX -0.01515 0.03719 0.03640 -0.02178 0.00000 34 2PY 0.00244 -0.00510 -0.04929 -0.01991 0.00003 35 2PZ 0.00000 0.00000 0.00000 -0.00001 -0.01951 36 3S 0.01225 -0.01528 -0.03099 0.04319 -0.00001 37 3PX -0.01177 0.01961 0.02139 -0.01750 -0.00005 38 3PY 0.00140 -0.00471 -0.04382 -0.00113 0.00002 39 3PZ 0.00000 0.00000 0.00001 -0.00002 -0.02426 40 4XX -0.00140 0.00357 0.01245 0.00200 0.00000 41 4YY 0.00229 -0.00503 -0.01136 -0.00499 0.00000 42 4ZZ -0.00107 0.00255 0.00374 0.00206 0.00000 43 4XY 0.00078 -0.00174 -0.00373 0.00180 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00043 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00663 46 4 H 1S 0.01720 -0.03856 0.00433 0.04552 0.00000 47 2S 0.01870 -0.03978 0.02174 0.07939 0.00000 48 3PX 0.00073 -0.00124 -0.00050 0.00135 0.00000 49 3PY -0.00083 0.00169 -0.00146 -0.00410 0.00000 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00875 51 5 H 1S -0.07013 0.13907 -0.18453 0.18393 0.00001 52 2S -0.02308 0.05233 -0.14846 0.16005 0.00002 53 3PX -0.00461 0.00809 -0.00308 0.00796 0.00000 54 3PY 0.00392 -0.00765 0.00715 -0.00073 0.00000 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.01014 56 6 H 1S -0.00404 0.00967 0.01742 0.00627 -0.00517 57 2S -0.00412 0.01035 0.02248 -0.00141 -0.03072 58 3PX 0.00007 0.00031 0.00087 -0.00028 -0.00066 59 3PY 0.00005 -0.00002 -0.00078 -0.00021 -0.00067 60 3PZ 0.00003 0.00012 0.00018 -0.00006 -0.00023 61 7 H 1S -0.00403 0.00965 0.01739 0.00627 0.00517 62 2S -0.00411 0.01031 0.02243 -0.00140 0.03079 63 3PX 0.00007 0.00031 0.00087 -0.00028 0.00066 64 3PY 0.00005 -0.00002 -0.00078 -0.00021 0.00067 65 3PZ -0.00003 -0.00012 -0.00018 0.00006 -0.00023 66 8 O 1S -0.00193 0.00447 0.01006 -0.00247 0.00000 67 2S 0.00767 -0.01488 -0.02205 0.01963 0.00001 68 2PX -0.00760 0.01700 -0.01653 -0.05823 -0.00001 69 2PY 0.02379 -0.05806 -0.02886 0.05222 0.00002 70 2PZ 0.00000 0.00001 -0.00002 -0.00001 -0.16123 71 3S -0.00193 -0.00291 -0.06642 -0.02717 0.00001 72 3PX -0.00599 0.01110 -0.00634 -0.03728 -0.00002 73 3PY 0.01473 -0.03944 -0.02554 0.03195 0.00001 74 3PZ 0.00000 0.00001 -0.00003 -0.00001 -0.14957 75 4XX 0.00068 -0.00032 0.00235 0.00199 0.00000 76 4YY 0.00132 -0.00245 0.00058 0.00212 0.00000 77 4ZZ 0.00092 -0.00092 0.00093 0.00442 0.00000 78 4XY 0.00129 -0.00302 -0.00189 0.00748 0.00000 79 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00713 80 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00193 81 9 O 1S 0.00639 -0.00706 -0.03617 -0.00998 0.00001 82 2S -0.00852 0.00769 0.08415 0.03302 -0.00002 83 2PX 0.06649 -0.14058 -0.30602 -0.13791 0.00005 84 2PY 0.02663 -0.05735 -0.12359 -0.04378 0.00005 85 2PZ -0.00001 0.00003 0.00007 0.00003 0.05867 86 3S -0.00296 -0.01295 0.06738 -0.02962 -0.00006 87 3PX 0.03589 -0.07231 -0.16428 -0.07608 0.00002 88 3PY 0.02288 -0.04517 -0.08586 -0.03123 0.00005 89 3PZ -0.00001 0.00002 0.00004 0.00001 0.00498 90 4XX -0.00558 0.00943 0.00080 0.00895 0.00000 91 4YY -0.00032 0.00088 0.00674 0.00026 0.00000 92 4ZZ 0.00387 -0.00552 -0.00429 0.00240 0.00001 93 4XY -0.00610 0.01152 0.01664 -0.00398 0.00000 94 4XZ 0.00000 0.00000 -0.00001 0.00000 -0.01093 95 4YZ 0.00000 0.00000 -0.00001 0.00000 -0.00707 21 22 23 24 25 21 3S 0.21268 22 3PX -0.04079 0.03172 23 3PY -0.01234 -0.00055 0.03010 24 3PZ 0.00001 0.00003 0.00001 0.17741 25 4XX -0.00654 0.00189 0.00280 0.00000 0.00282 26 4YY -0.00050 0.00039 -0.00128 0.00000 -0.00129 27 4ZZ -0.01055 0.00131 -0.00048 0.00000 -0.00005 28 4XY -0.00699 0.00390 0.00135 0.00000 0.00072 29 4XZ 0.00000 0.00000 0.00000 0.00019 0.00000 30 4YZ 0.00000 0.00000 0.00000 -0.01072 0.00000 31 3 C 1S 0.00832 0.00549 -0.00580 0.00000 -0.00098 32 2S -0.01760 -0.00671 0.01097 -0.00002 0.00315 33 2PX 0.06330 0.02074 0.00658 0.00000 -0.01031 34 2PY 0.01793 -0.03898 -0.02955 0.00002 0.00333 35 2PZ 0.00000 0.00000 0.00000 -0.01262 0.00000 36 3S -0.00619 -0.00257 0.01420 -0.00001 0.00025 37 3PX 0.02389 0.00722 0.00022 -0.00003 -0.00298 38 3PY 0.00599 -0.01072 -0.00333 0.00001 -0.00178 39 3PZ 0.00000 0.00000 0.00000 -0.02159 0.00000 40 4XX -0.00029 0.00347 0.00009 0.00000 0.00088 41 4YY -0.00397 -0.00469 -0.00178 0.00000 -0.00010 42 4ZZ 0.00388 0.00216 0.00100 0.00001 -0.00051 43 4XY -0.00118 0.00385 0.00313 0.00000 -0.00108 44 4XZ 0.00000 0.00000 0.00000 0.00244 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00492 0.00000 46 4 H 1S -0.05942 0.00600 0.01816 0.00000 0.00423 47 2S -0.05491 0.00487 0.02092 0.00000 0.00754 48 3PX -0.00162 0.00056 0.00059 0.00000 0.00002 49 3PY 0.00068 -0.00053 -0.00074 0.00000 -0.00025 50 3PZ 0.00000 0.00000 0.00000 0.00581 0.00000 51 5 H 1S 0.12554 -0.05823 0.04148 0.00000 -0.00155 52 2S 0.05604 -0.03807 0.03568 0.00001 -0.00008 53 3PX 0.00598 -0.00174 0.00198 0.00000 0.00017 54 3PY -0.00627 0.00238 -0.00047 0.00000 0.00044 55 3PZ 0.00000 0.00000 0.00000 0.00684 0.00000 56 6 H 1S 0.01616 0.00866 0.00676 -0.00903 -0.00173 57 2S 0.01456 0.00889 0.00303 -0.03227 -0.00156 58 3PX 0.00045 0.00039 -0.00010 -0.00045 -0.00008 59 3PY 0.00033 -0.00052 -0.00038 -0.00049 0.00003 60 3PZ 0.00053 0.00013 0.00028 -0.00020 -0.00008 61 7 H 1S 0.01613 0.00865 0.00675 0.00904 -0.00173 62 2S 0.01453 0.00889 0.00303 0.03233 -0.00157 63 3PX 0.00045 0.00039 -0.00010 0.00045 -0.00008 64 3PY 0.00033 -0.00052 -0.00038 0.00050 0.00003 65 3PZ -0.00053 -0.00013 -0.00028 -0.00020 0.00008 66 8 O 1S -0.02080 -0.00002 0.00829 0.00000 -0.00003 67 2S 0.04318 0.00485 -0.01593 0.00001 0.00034 68 2PX 0.01167 -0.03383 -0.01585 -0.00001 0.00034 69 2PY -0.12377 0.04230 0.05688 0.00001 -0.00115 70 2PZ -0.00001 -0.00005 0.00001 -0.14949 0.00000 71 3S 0.07718 -0.01494 -0.03479 0.00001 -0.00387 72 3PX 0.00939 -0.02016 -0.01164 -0.00001 0.00035 73 3PY -0.08093 0.02681 0.03757 0.00000 -0.00155 74 3PZ -0.00001 -0.00004 0.00000 -0.12948 0.00000 75 4XX -0.00002 0.00162 0.00086 0.00000 -0.00008 76 4YY -0.00721 0.00210 0.00259 0.00000 0.00029 77 4ZZ -0.00066 -0.00065 0.00089 0.00000 0.00025 78 4XY -0.00095 -0.00220 0.00105 0.00000 0.00055 79 4XZ 0.00000 0.00000 0.00000 -0.00396 0.00000 80 4YZ 0.00000 0.00000 0.00000 -0.00301 0.00000 81 9 O 1S 0.02858 0.00795 -0.01269 0.00000 -0.00599 82 2S -0.07827 -0.02297 0.02718 0.00000 0.01461 83 2PX -0.06884 -0.06831 -0.03337 0.00001 -0.01758 84 2PY -0.05229 0.01699 0.04593 0.00002 -0.02369 85 2PZ 0.00002 0.00001 0.00001 0.01360 0.00001 86 3S -0.10148 -0.02903 0.02135 -0.00003 0.01034 87 3PX -0.03536 -0.03552 -0.01645 0.00000 -0.01017 88 3PY -0.04156 0.01068 0.02945 0.00002 -0.01543 89 3PZ 0.00002 0.00001 0.00000 -0.01485 0.00001 90 4XX 0.00721 -0.00056 0.00264 0.00000 0.00014 91 4YY 0.00068 -0.00020 -0.00295 0.00000 0.00130 92 4ZZ -0.00177 0.00100 0.00065 0.00000 -0.00050 93 4XY 0.00701 0.00307 -0.00159 0.00000 0.00054 94 4XZ 0.00000 0.00000 0.00000 -0.00678 0.00000 95 4YZ 0.00000 0.00000 0.00000 -0.00366 0.00000 26 27 28 29 30 26 4YY 0.00119 27 4ZZ 0.00043 0.00118 28 4XY -0.00021 -0.00012 0.00235 29 4XZ 0.00000 0.00000 0.00000 0.00126 30 4YZ 0.00000 0.00000 0.00000 0.00069 0.00124 31 3 C 1S 0.00097 -0.00067 0.00232 0.00000 0.00000 32 2S -0.00230 0.00106 -0.00545 0.00000 0.00000 33 2PX 0.00412 -0.00030 0.00874 0.00000 0.00000 34 2PY -0.00299 0.00152 -0.01204 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 -0.00011 -0.00058 36 3S -0.00147 0.00148 -0.00540 0.00000 0.00000 37 3PX 0.00143 -0.00069 0.00349 0.00000 0.00000 38 3PY 0.00107 0.00093 -0.00528 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00316 0.00192 40 4XX -0.00032 -0.00044 -0.00015 0.00000 0.00000 41 4YY 0.00011 0.00033 0.00000 0.00000 0.00000 42 4ZZ 0.00019 -0.00006 0.00048 0.00000 0.00000 43 4XY 0.00083 0.00010 0.00043 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 -0.00118 -0.00055 45 4YZ 0.00000 0.00000 0.00000 0.00079 0.00053 46 4 H 1S 0.00085 0.00063 0.00717 0.00000 0.00000 47 2S -0.00252 0.00059 0.00580 0.00000 0.00000 48 3PX 0.00018 0.00002 0.00011 0.00000 0.00000 49 3PY 0.00021 -0.00007 0.00018 0.00000 0.00000 50 3PZ 0.00000 0.00000 0.00000 -0.00019 -0.00055 51 5 H 1S -0.00194 -0.00583 -0.01224 0.00000 0.00000 52 2S -0.00125 -0.00176 -0.01120 0.00000 0.00000 53 3PX -0.00021 -0.00043 -0.00011 0.00000 0.00000 54 3PY -0.00014 0.00031 0.00032 0.00000 0.00000 55 3PZ 0.00000 0.00000 0.00000 -0.00002 -0.00044 56 6 H 1S 0.00033 -0.00014 0.00100 0.00315 0.00223 57 2S 0.00057 -0.00037 0.00200 0.00677 0.00479 58 3PX 0.00004 -0.00001 0.00011 0.00001 0.00001 59 3PY -0.00003 0.00002 -0.00017 -0.00008 -0.00005 60 3PZ 0.00001 0.00002 0.00002 0.00003 0.00003 61 7 H 1S 0.00033 -0.00013 0.00100 -0.00315 -0.00223 62 2S 0.00057 -0.00036 0.00200 -0.00678 -0.00480 63 3PX 0.00004 -0.00001 0.00011 -0.00001 -0.00001 64 3PY -0.00003 0.00002 -0.00017 0.00008 0.00005 65 3PZ -0.00001 -0.00002 -0.00002 0.00003 0.00003 66 8 O 1S -0.00147 -0.00032 0.00060 0.00000 0.00000 67 2S 0.00229 0.00072 -0.00089 0.00000 0.00000 68 2PX -0.00493 0.00000 0.01074 0.00000 0.00000 69 2PY 0.00634 0.00034 -0.00541 0.00000 0.00000 70 2PZ 0.00000 0.00000 0.00000 0.00578 0.00096 71 3S 0.00362 0.00143 -0.00125 0.00000 0.00000 72 3PX -0.00271 -0.00008 0.00621 0.00000 0.00000 73 3PY 0.00478 0.00042 -0.00351 0.00000 0.00000 74 3PZ 0.00000 0.00000 0.00000 0.00454 0.00269 75 4XX 0.00024 -0.00003 0.00038 0.00000 0.00000 76 4YY 0.00008 -0.00006 -0.00055 0.00000 0.00000 77 4ZZ -0.00031 0.00006 0.00024 0.00000 0.00000 78 4XY -0.00056 0.00019 0.00055 0.00000 0.00000 79 4XZ 0.00000 0.00000 0.00000 -0.00005 0.00046 80 4YZ 0.00000 0.00000 0.00000 0.00020 -0.00023 81 9 O 1S 0.00237 0.00229 -0.00713 0.00000 0.00000 82 2S -0.00516 -0.00461 0.01612 -0.00001 0.00000 83 2PX 0.01087 0.01212 -0.01979 0.00001 0.00000 84 2PY 0.01683 0.00445 0.01459 0.00001 0.00000 85 2PZ 0.00000 -0.00001 0.00001 0.03209 0.01860 86 3S -0.00199 -0.00327 0.02203 -0.00001 0.00000 87 3PX 0.00640 0.00627 -0.00943 0.00001 0.00000 88 3PY 0.01114 0.00330 0.00842 0.00000 0.00000 89 3PZ 0.00000 -0.00001 0.00001 0.02304 0.01509 90 4XX -0.00019 -0.00053 0.00032 0.00000 0.00000 91 4YY -0.00086 -0.00014 -0.00116 0.00000 0.00000 92 4ZZ 0.00028 0.00039 -0.00017 0.00000 0.00000 93 4XY -0.00041 -0.00078 0.00069 0.00000 0.00000 94 4XZ 0.00000 0.00000 0.00000 -0.00050 0.00015 95 4YZ 0.00000 0.00000 0.00000 -0.00127 -0.00050 31 32 33 34 35 31 3 C 1S 2.04997 32 2S -0.06736 0.35034 33 2PX -0.01958 0.03317 0.37802 34 2PY 0.00000 0.00000 -0.00001 0.29126 35 2PZ -0.00001 0.00001 -0.00004 0.00000 0.46303 36 3S -0.14261 0.24805 0.06691 -0.00001 0.00005 37 3PX -0.01328 0.02680 0.12677 0.00000 -0.00003 38 3PY 0.00000 0.00000 0.00000 0.06562 0.00000 39 3PZ -0.00001 0.00002 -0.00001 0.00000 0.14712 40 4XX -0.01481 -0.00560 -0.00774 0.00000 -0.00002 41 4YY -0.01304 -0.01018 -0.02221 0.00000 -0.00001 42 4ZZ -0.01368 -0.00846 0.02118 0.00000 0.00002 43 4XY 0.00000 0.00000 0.00000 -0.02926 0.00000 44 4XZ 0.00000 0.00000 -0.00002 0.00000 0.02233 45 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 46 4 H 1S -0.00784 0.02182 -0.02939 -0.02953 -0.00001 47 2S -0.00794 0.02508 -0.04965 -0.03111 -0.00001 48 3PX -0.00008 0.00023 0.00077 0.00073 0.00000 49 3PY 0.00013 -0.00030 0.00041 0.00021 0.00000 50 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00037 51 5 H 1S -0.00784 0.02182 -0.02938 0.02953 -0.00001 52 2S -0.00794 0.02508 -0.04964 0.03111 -0.00001 53 3PX -0.00008 0.00023 0.00077 -0.00073 0.00000 54 3PY -0.00013 0.00030 -0.00041 0.00021 0.00000 55 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00037 56 6 H 1S -0.06144 0.12804 0.14047 0.00000 -0.23881 57 2S -0.01568 0.04292 0.10436 0.00000 -0.21706 58 3PX 0.00266 -0.00558 0.00135 0.00000 0.00731 59 3PY 0.00000 0.00000 0.00000 0.00373 0.00000 60 3PZ -0.00470 0.00947 0.00669 0.00000 -0.00333 61 7 H 1S -0.06144 0.12803 0.14029 -0.00001 0.23890 62 2S -0.01567 0.04290 0.10422 -0.00001 0.21715 63 3PX 0.00265 -0.00557 0.00136 0.00000 -0.00730 64 3PY 0.00000 0.00000 0.00000 0.00373 0.00000 65 3PZ 0.00470 -0.00947 -0.00669 0.00000 -0.00334 66 8 O 1S 0.00347 -0.00209 0.02149 0.02733 0.00001 67 2S -0.00538 0.00097 -0.05110 -0.06477 -0.00002 68 2PX -0.03506 0.07228 -0.11020 -0.18461 -0.00004 69 2PY -0.05893 0.13071 -0.20216 -0.22049 -0.00008 70 2PZ -0.00001 0.00003 -0.00003 -0.00007 0.00069 71 3S 0.01803 -0.04805 -0.04256 -0.03882 -0.00001 72 3PX -0.01053 0.02324 -0.05486 -0.08393 -0.00002 73 3PY -0.03612 0.07779 -0.11993 -0.13545 -0.00005 74 3PZ -0.00001 0.00002 -0.00002 -0.00004 -0.02193 75 4XX -0.00031 -0.00033 0.01067 0.00139 0.00000 76 4YY -0.00704 0.01298 -0.01613 -0.01074 -0.00001 77 4ZZ 0.00191 -0.00316 0.00380 0.00286 0.00001 78 4XY -0.00469 0.00894 -0.00179 -0.00577 0.00000 79 4XZ 0.00000 0.00000 0.00000 0.00000 0.00786 80 4YZ 0.00000 0.00001 -0.00001 -0.00001 0.00763 81 9 O 1S 0.00347 -0.00209 0.02148 -0.02733 0.00001 82 2S -0.00538 0.00098 -0.05109 0.06478 -0.00001 83 2PX -0.03506 0.07227 -0.11017 0.18461 -0.00004 84 2PY 0.05893 -0.13072 0.20216 -0.22051 0.00007 85 2PZ -0.00001 0.00004 -0.00003 0.00006 0.00069 86 3S 0.01803 -0.04805 -0.04255 0.03883 -0.00001 87 3PX -0.01052 0.02323 -0.05484 0.08392 -0.00002 88 3PY 0.03613 -0.07779 0.11993 -0.13546 0.00005 89 3PZ -0.00001 0.00002 -0.00002 0.00004 -0.02192 90 4XX -0.00031 -0.00033 0.01067 -0.00139 0.00000 91 4YY -0.00704 0.01298 -0.01613 0.01074 -0.00001 92 4ZZ 0.00191 -0.00316 0.00380 -0.00286 0.00001 93 4XY 0.00469 -0.00894 0.00179 -0.00577 0.00000 94 4XZ 0.00000 0.00000 0.00000 0.00000 0.00786 95 4YZ 0.00000 0.00000 0.00001 -0.00001 -0.00764 36 37 38 39 40 36 3S 0.20918 37 3PX 0.02473 0.04670 38 3PY 0.00000 0.00000 0.02288 39 3PZ 0.00002 0.00000 0.00000 0.05966 40 4XX -0.00362 -0.00251 0.00000 0.00000 0.00163 41 4YY -0.01252 -0.00693 0.00000 0.00000 -0.00059 42 4ZZ -0.00079 0.00601 0.00000 0.00000 0.00012 43 4XY 0.00000 0.00000 -0.00443 0.00000 0.00000 44 4XZ 0.00000 -0.00001 0.00000 0.00251 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S 0.03046 -0.01495 -0.02315 -0.00001 -0.00200 47 2S 0.03080 -0.02240 -0.02356 -0.00001 -0.00069 48 3PX 0.00058 0.00023 0.00007 0.00000 0.00003 49 3PY 0.00001 0.00012 -0.00049 0.00000 -0.00020 50 3PZ 0.00000 0.00000 0.00000 -0.00084 0.00000 51 5 H 1S 0.03046 -0.01494 0.02315 -0.00001 -0.00200 52 2S 0.03079 -0.02239 0.02356 -0.00001 -0.00069 53 3PX 0.00058 0.00023 -0.00007 0.00000 0.00003 54 3PY -0.00001 -0.00012 -0.00049 0.00000 0.00020 55 3PZ 0.00000 0.00000 0.00000 -0.00084 0.00000 56 6 H 1S 0.10849 0.05229 0.00000 -0.06346 -0.00295 57 2S 0.04063 0.03748 0.00000 -0.04174 -0.00138 58 3PX -0.00354 0.00010 0.00000 0.00237 0.00009 59 3PY 0.00000 0.00000 0.00087 0.00000 0.00000 60 3PZ 0.00723 0.00274 0.00000 -0.00094 -0.00025 61 7 H 1S 0.10850 0.05221 0.00000 0.06350 -0.00297 62 2S 0.04064 0.03740 0.00000 0.04175 -0.00140 63 3PX -0.00354 0.00011 0.00000 -0.00237 0.00009 64 3PY 0.00000 0.00000 0.00087 0.00000 0.00000 65 3PZ -0.00723 -0.00274 0.00000 -0.00094 0.00025 66 8 O 1S 0.03009 -0.00345 0.00229 0.00000 0.00118 67 2S -0.07718 0.00836 -0.00172 0.00000 -0.00171 68 2PX 0.03361 -0.03640 -0.07347 0.00000 -0.01401 69 2PY 0.09261 -0.06600 -0.01682 -0.00002 0.01203 70 2PZ 0.00001 0.00001 -0.00004 0.07493 0.00001 71 3S -0.12990 0.01419 0.00485 0.00000 -0.00664 72 3PX 0.00351 -0.01748 -0.03696 0.00000 -0.00777 73 3PY 0.05550 -0.03910 -0.00767 -0.00002 0.00749 74 3PZ 0.00000 0.00001 -0.00003 0.04857 0.00000 75 4XX 0.00071 0.00375 0.00030 0.00000 0.00000 76 4YY 0.00909 -0.00512 -0.00102 0.00000 0.00087 77 4ZZ -0.00014 0.00037 -0.00019 0.00000 -0.00019 78 4XY 0.00593 -0.00051 -0.00312 0.00000 -0.00097 79 4XZ 0.00000 0.00000 0.00000 0.00173 0.00000 80 4YZ 0.00000 0.00000 0.00000 0.00518 0.00000 81 9 O 1S 0.03009 -0.00345 -0.00229 0.00000 0.00118 82 2S -0.07718 0.00836 0.00172 0.00000 -0.00172 83 2PX 0.03360 -0.03639 0.07347 0.00000 -0.01402 84 2PY -0.09261 0.06600 -0.01683 0.00002 -0.01202 85 2PZ 0.00002 0.00001 0.00003 0.07494 0.00001 86 3S -0.12990 0.01419 -0.00485 0.00000 -0.00664 87 3PX 0.00350 -0.01747 0.03696 0.00000 -0.00777 88 3PY -0.05550 0.03909 -0.00767 0.00001 -0.00749 89 3PZ 0.00001 0.00001 0.00002 0.04857 0.00000 90 4XX 0.00071 0.00375 -0.00030 0.00000 0.00000 91 4YY 0.00910 -0.00512 0.00102 0.00000 0.00087 92 4ZZ -0.00014 0.00037 0.00019 0.00000 -0.00019 93 4XY -0.00593 0.00051 -0.00312 0.00000 0.00097 94 4XZ 0.00000 0.00000 0.00000 0.00173 0.00000 95 4YZ 0.00000 0.00000 0.00000 -0.00518 0.00000 41 42 43 44 45 41 4YY 0.00334 42 4ZZ -0.00143 0.00182 43 4XY 0.00000 0.00000 0.00360 44 4XZ 0.00000 0.00000 0.00000 0.00278 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00142 46 4 H 1S 0.00071 -0.00085 -0.00054 0.00000 0.00000 47 2S 0.00089 -0.00190 -0.00087 0.00000 0.00000 48 3PX -0.00016 0.00010 -0.00003 0.00000 0.00000 49 3PY 0.00014 0.00000 -0.00012 0.00000 0.00000 50 3PZ 0.00000 0.00000 0.00000 0.00011 -0.00015 51 5 H 1S 0.00071 -0.00085 0.00054 0.00000 0.00000 52 2S 0.00089 -0.00190 0.00087 0.00000 0.00000 53 3PX -0.00016 0.00010 0.00003 0.00000 0.00000 54 3PY -0.00014 0.00000 -0.00012 0.00000 0.00000 55 3PZ 0.00000 0.00000 0.00000 0.00011 0.00015 56 6 H 1S -0.01220 0.00503 0.00000 -0.01597 0.00000 57 2S -0.00785 0.00498 0.00000 -0.02012 0.00000 58 3PX -0.00004 0.00026 0.00000 0.00034 0.00000 59 3PY 0.00000 0.00000 -0.00036 0.00000 -0.00014 60 3PZ -0.00054 0.00011 0.00000 -0.00020 0.00000 61 7 H 1S -0.01220 0.00505 0.00000 0.01596 0.00000 62 2S -0.00786 0.00501 0.00000 0.02012 0.00000 63 3PX -0.00004 0.00026 0.00000 -0.00034 0.00000 64 3PY 0.00000 0.00000 -0.00036 0.00000 0.00014 65 3PZ 0.00054 -0.00011 0.00000 -0.00020 0.00000 66 8 O 1S -0.00615 0.00415 -0.00589 0.00000 0.00000 67 2S 0.01481 -0.00866 0.01396 0.00000 0.00001 68 2PX 0.02041 -0.01240 0.00971 0.00000 0.00001 69 2PY -0.00367 -0.01174 0.02902 0.00001 0.00001 70 2PZ 0.00001 -0.00002 0.00001 -0.02732 -0.02355 71 3S 0.02303 -0.00951 0.01206 0.00001 0.00001 72 3PX 0.01188 -0.00635 0.00348 0.00000 0.00000 73 3PY -0.00257 -0.00685 0.01843 0.00001 0.00001 74 3PZ 0.00001 -0.00002 0.00001 -0.02086 -0.01655 75 4XX -0.00077 0.00068 -0.00006 0.00000 0.00000 76 4YY -0.00025 -0.00104 0.00132 0.00000 0.00000 77 4ZZ -0.00023 0.00042 -0.00060 0.00000 0.00000 78 4XY 0.00081 -0.00052 0.00011 0.00000 0.00000 79 4XZ 0.00000 0.00000 0.00000 0.00080 0.00041 80 4YZ 0.00000 0.00000 0.00000 -0.00071 -0.00096 81 9 O 1S -0.00615 0.00415 0.00588 0.00000 0.00000 82 2S 0.01481 -0.00867 -0.01396 0.00000 -0.00001 83 2PX 0.02041 -0.01240 -0.00970 0.00000 -0.00001 84 2PY 0.00366 0.01174 0.02902 -0.00001 0.00001 85 2PZ 0.00001 -0.00002 -0.00001 -0.02732 0.02356 86 3S 0.02304 -0.00951 -0.01206 0.00000 -0.00001 87 3PX 0.01188 -0.00635 -0.00348 0.00000 0.00000 88 3PY 0.00256 0.00685 0.01843 0.00000 0.00001 89 3PZ 0.00001 -0.00002 -0.00001 -0.02086 0.01656 90 4XX -0.00077 0.00068 0.00005 0.00000 0.00000 91 4YY -0.00025 -0.00104 -0.00132 0.00000 0.00000 92 4ZZ -0.00023 0.00042 0.00060 0.00000 0.00000 93 4XY -0.00081 0.00052 0.00011 0.00000 0.00000 94 4XZ 0.00000 0.00000 0.00000 0.00080 -0.00041 95 4YZ 0.00000 0.00000 0.00000 0.00071 -0.00096 46 47 48 49 50 46 4 H 1S 0.21829 47 2S 0.15965 0.13007 48 3PX 0.00775 0.00488 0.00038 49 3PY 0.00651 0.00386 0.00024 0.00031 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00027 51 5 H 1S -0.00712 0.00087 0.00018 -0.00065 0.00000 52 2S 0.00087 0.00807 0.00061 -0.00106 0.00000 53 3PX 0.00018 0.00061 0.00000 -0.00002 0.00000 54 3PY 0.00065 0.00106 0.00002 -0.00007 0.00000 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00023 56 6 H 1S -0.00403 -0.00886 0.00041 -0.00016 -0.00045 57 2S -0.00994 -0.01368 0.00022 -0.00018 -0.00139 58 3PX -0.00056 -0.00060 0.00000 -0.00001 -0.00002 59 3PY -0.00049 -0.00049 0.00001 0.00000 0.00001 60 3PZ -0.00016 -0.00039 0.00001 0.00000 -0.00001 61 7 H 1S -0.00402 -0.00884 0.00041 -0.00016 0.00045 62 2S -0.00992 -0.01365 0.00022 -0.00018 0.00139 63 3PX -0.00056 -0.00060 0.00000 -0.00001 0.00002 64 3PY -0.00049 -0.00049 0.00001 0.00000 -0.00001 65 3PZ 0.00016 0.00039 -0.00001 0.00000 -0.00001 66 8 O 1S 0.01440 0.01787 -0.00072 0.00008 0.00000 67 2S -0.03218 -0.03856 0.00145 -0.00067 0.00000 68 2PX 0.03945 0.06299 -0.00488 0.00234 0.00000 69 2PY 0.01916 0.02417 0.00049 -0.00290 0.00000 70 2PZ -0.00002 -0.00003 0.00000 0.00000 -0.00038 71 3S -0.06802 -0.07324 0.00018 -0.00035 0.00000 72 3PX 0.01960 0.03078 -0.00253 0.00142 0.00000 73 3PY 0.01253 0.01273 0.00057 -0.00177 0.00000 74 3PZ -0.00002 -0.00003 0.00000 0.00000 -0.00124 75 4XX 0.00638 0.00304 0.00043 0.00021 0.00000 76 4YY -0.00002 0.00152 -0.00008 -0.00022 0.00000 77 4ZZ 0.00042 0.00138 -0.00008 -0.00003 0.00000 78 4XY 0.00459 0.00591 -0.00012 0.00008 0.00000 79 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00025 80 4YZ 0.00000 0.00000 0.00000 0.00000 0.00011 81 9 O 1S -0.00354 -0.00274 0.00026 0.00005 0.00000 82 2S 0.01156 0.01133 -0.00035 -0.00001 0.00000 83 2PX -0.02990 -0.05154 -0.00013 0.00155 0.00000 84 2PY -0.02497 -0.05972 0.00011 0.00023 0.00000 85 2PZ 0.00001 0.00000 0.00000 0.00000 -0.00531 86 3S 0.01358 0.00324 -0.00075 0.00112 0.00000 87 3PX -0.01930 -0.03175 -0.00015 0.00081 0.00000 88 3PY -0.01735 -0.03976 0.00009 0.00004 0.00000 89 3PZ 0.00001 0.00000 0.00000 0.00000 -0.00470 90 4XX -0.00088 -0.00079 0.00003 -0.00005 0.00000 91 4YY 0.00104 0.00327 -0.00002 -0.00006 0.00000 92 4ZZ 0.00053 0.00008 0.00007 -0.00003 0.00000 93 4XY -0.00150 -0.00040 -0.00010 -0.00001 0.00000 94 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00016 95 4YZ 0.00000 0.00000 0.00000 0.00000 0.00009 51 52 53 54 55 51 5 H 1S 0.21829 52 2S 0.15965 0.13007 53 3PX 0.00775 0.00488 0.00038 54 3PY -0.00651 -0.00386 -0.00024 0.00031 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00027 56 6 H 1S -0.00403 -0.00886 0.00041 0.00016 -0.00045 57 2S -0.00994 -0.01368 0.00022 0.00018 -0.00139 58 3PX -0.00056 -0.00060 0.00000 0.00001 -0.00002 59 3PY 0.00049 0.00049 -0.00001 0.00000 -0.00001 60 3PZ -0.00016 -0.00039 0.00001 0.00000 -0.00001 61 7 H 1S -0.00402 -0.00884 0.00041 0.00016 0.00045 62 2S -0.00992 -0.01365 0.00022 0.00018 0.00139 63 3PX -0.00056 -0.00060 0.00000 0.00001 0.00002 64 3PY 0.00049 0.00049 -0.00001 0.00000 0.00001 65 3PZ 0.00016 0.00039 -0.00001 0.00000 -0.00001 66 8 O 1S -0.00354 -0.00274 0.00026 -0.00005 0.00000 67 2S 0.01156 0.01133 -0.00035 0.00001 0.00000 68 2PX -0.02989 -0.05153 -0.00013 -0.00155 0.00000 69 2PY 0.02497 0.05973 -0.00011 0.00023 0.00000 70 2PZ 0.00001 -0.00001 0.00000 0.00000 -0.00531 71 3S 0.01358 0.00323 -0.00075 -0.00112 0.00000 72 3PX -0.01930 -0.03174 -0.00015 -0.00081 0.00000 73 3PY 0.01736 0.03976 -0.00009 0.00004 0.00000 74 3PZ 0.00001 0.00000 0.00000 0.00000 -0.00470 75 4XX -0.00088 -0.00079 0.00003 0.00005 0.00000 76 4YY 0.00104 0.00326 -0.00002 0.00006 0.00000 77 4ZZ 0.00053 0.00008 0.00007 0.00003 0.00000 78 4XY 0.00150 0.00040 0.00010 -0.00001 0.00000 79 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00016 80 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00009 81 9 O 1S 0.01440 0.01787 -0.00072 -0.00008 0.00000 82 2S -0.03218 -0.03856 0.00145 0.00067 0.00000 83 2PX 0.03945 0.06299 -0.00488 -0.00234 0.00000 84 2PY -0.01917 -0.02417 -0.00049 -0.00290 0.00000 85 2PZ -0.00001 -0.00002 0.00000 0.00000 -0.00038 86 3S -0.06802 -0.07324 0.00018 0.00035 0.00000 87 3PX 0.01960 0.03078 -0.00253 -0.00142 0.00000 88 3PY -0.01253 -0.01273 -0.00057 -0.00177 0.00000 89 3PZ -0.00001 -0.00002 0.00000 0.00000 -0.00124 90 4XX 0.00638 0.00304 0.00043 -0.00022 0.00000 91 4YY -0.00001 0.00152 -0.00008 0.00022 0.00000 92 4ZZ 0.00042 0.00138 -0.00008 0.00003 0.00000 93 4XY -0.00459 -0.00591 0.00012 0.00008 0.00000 94 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00025 95 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00011 56 57 58 59 60 56 6 H 1S 0.22772 57 2S 0.18932 0.19257 58 3PX -0.00509 -0.00348 0.00022 59 3PY 0.00000 0.00000 0.00000 0.00006 60 3PZ 0.00729 0.00454 -0.00018 0.00000 0.00038 61 7 H 1S -0.04259 -0.08698 0.00236 0.00000 0.00363 62 2S -0.08700 -0.12589 0.00317 0.00000 0.00091 63 3PX 0.00236 0.00317 -0.00001 0.00000 -0.00007 64 3PY 0.00000 0.00000 0.00000 0.00003 0.00000 65 3PZ -0.00363 -0.00091 0.00007 0.00000 -0.00033 66 8 O 1S 0.00941 0.00405 0.00064 0.00030 -0.00015 67 2S -0.02273 -0.01002 -0.00114 -0.00063 -0.00001 68 2PX -0.02912 -0.03702 -0.00226 -0.00244 0.00038 69 2PY -0.01426 -0.03387 -0.00265 -0.00281 -0.00003 70 2PZ 0.07178 0.15693 0.00025 0.00237 0.00065 71 3S -0.04265 -0.01626 -0.00065 -0.00026 -0.00090 72 3PX -0.01994 -0.02026 -0.00099 -0.00112 -0.00009 73 3PY -0.00798 -0.01977 -0.00157 -0.00173 -0.00002 74 3PZ 0.06471 0.12736 -0.00014 0.00166 0.00067 75 4XX 0.00375 0.00303 0.00005 0.00002 0.00015 76 4YY -0.00034 -0.00250 -0.00026 -0.00014 0.00007 77 4ZZ 0.00016 0.00047 0.00009 0.00003 -0.00004 78 4XY 0.00151 -0.00040 -0.00019 -0.00008 0.00021 79 4XZ -0.00485 -0.00525 0.00013 -0.00004 -0.00006 80 4YZ -0.00125 0.00219 0.00012 0.00010 -0.00003 81 9 O 1S 0.00941 0.00405 0.00064 -0.00030 -0.00015 82 2S -0.02273 -0.01002 -0.00114 0.00063 -0.00001 83 2PX -0.02912 -0.03702 -0.00226 0.00244 0.00038 84 2PY 0.01426 0.03387 0.00265 -0.00281 0.00003 85 2PZ 0.07179 0.15694 0.00024 -0.00237 0.00065 86 3S -0.04264 -0.01625 -0.00065 0.00026 -0.00090 87 3PX -0.01994 -0.02026 -0.00099 0.00112 -0.00009 88 3PY 0.00798 0.01977 0.00157 -0.00173 0.00002 89 3PZ 0.06471 0.12736 -0.00014 -0.00166 0.00067 90 4XX 0.00375 0.00303 0.00005 -0.00002 0.00015 91 4YY -0.00034 -0.00250 -0.00026 0.00014 0.00007 92 4ZZ 0.00016 0.00047 0.00009 -0.00003 -0.00004 93 4XY -0.00151 0.00040 0.00019 -0.00008 -0.00021 94 4XZ -0.00485 -0.00525 0.00013 0.00004 -0.00006 95 4YZ 0.00125 -0.00219 -0.00013 0.00010 0.00003 61 62 63 64 65 61 7 H 1S 0.22772 62 2S 0.18936 0.19267 63 3PX -0.00508 -0.00348 0.00022 64 3PY 0.00000 0.00000 0.00000 0.00006 65 3PZ -0.00730 -0.00454 0.00018 0.00000 0.00038 66 8 O 1S 0.00940 0.00404 0.00064 0.00029 0.00015 67 2S -0.02272 -0.01000 -0.00114 -0.00063 0.00001 68 2PX -0.02911 -0.03702 -0.00226 -0.00244 -0.00038 69 2PY -0.01425 -0.03386 -0.00265 -0.00281 0.00003 70 2PZ -0.07183 -0.15705 -0.00025 -0.00237 0.00065 71 3S -0.04263 -0.01623 -0.00065 -0.00026 0.00090 72 3PX -0.01995 -0.02028 -0.00099 -0.00112 0.00009 73 3PY -0.00798 -0.01977 -0.00157 -0.00173 0.00002 74 3PZ -0.06475 -0.12745 0.00014 -0.00167 0.00067 75 4XX 0.00374 0.00303 0.00005 0.00002 -0.00015 76 4YY -0.00034 -0.00250 -0.00026 -0.00014 -0.00007 77 4ZZ 0.00016 0.00047 0.00009 0.00003 0.00004 78 4XY 0.00151 -0.00040 -0.00019 -0.00008 -0.00021 79 4XZ 0.00485 0.00525 -0.00013 0.00004 -0.00006 80 4YZ 0.00125 -0.00219 -0.00013 -0.00010 -0.00003 81 9 O 1S 0.00940 0.00404 0.00064 -0.00029 0.00015 82 2S -0.02272 -0.01001 -0.00114 0.00063 0.00001 83 2PX -0.02911 -0.03702 -0.00226 0.00244 -0.00038 84 2PY 0.01426 0.03386 0.00265 -0.00281 -0.00003 85 2PZ -0.07183 -0.15706 -0.00025 0.00237 0.00065 86 3S -0.04263 -0.01624 -0.00065 0.00025 0.00090 87 3PX -0.01994 -0.02027 -0.00099 0.00112 0.00009 88 3PY 0.00799 0.01977 0.00157 -0.00173 -0.00002 89 3PZ -0.06475 -0.12746 0.00014 0.00167 0.00067 90 4XX 0.00374 0.00303 0.00005 -0.00002 -0.00015 91 4YY -0.00034 -0.00250 -0.00026 0.00014 -0.00007 92 4ZZ 0.00016 0.00047 0.00009 -0.00003 0.00004 93 4XY -0.00151 0.00040 0.00019 -0.00008 0.00021 94 4XZ 0.00485 0.00525 -0.00013 -0.00004 -0.00006 95 4YZ -0.00125 0.00219 0.00013 -0.00010 0.00003 66 67 68 69 70 66 8 O 1S 2.07554 67 2S -0.17811 0.50517 68 2PX -0.01301 0.02496 0.53700 69 2PY 0.04024 -0.07901 -0.04258 0.65987 70 2PZ 0.00002 -0.00003 0.00002 -0.00005 0.83114 71 3S -0.24299 0.58937 0.07371 -0.20499 -0.00009 72 3PX -0.01150 0.02246 0.28045 -0.05410 0.00003 73 3PY 0.02612 -0.05227 -0.04495 0.42118 -0.00005 74 3PZ 0.00001 -0.00002 0.00002 -0.00005 0.59644 75 4XX -0.01785 0.00299 -0.01127 -0.00554 0.00000 76 4YY -0.01277 -0.00808 0.00072 0.04068 -0.00001 77 4ZZ -0.01125 -0.01095 0.00161 -0.00742 0.00002 78 4XY -0.00212 0.00468 0.02493 -0.00809 0.00000 79 4XZ 0.00000 0.00000 0.00001 0.00000 -0.01272 80 4YZ 0.00000 0.00000 0.00000 0.00001 0.03297 81 9 O 1S 0.00099 -0.00203 -0.00987 0.01029 -0.00001 82 2S -0.00203 0.00558 0.01658 -0.02627 0.00001 83 2PX -0.00987 0.01658 -0.01256 0.00477 0.00003 84 2PY -0.01029 0.02627 -0.00475 0.13525 -0.00001 85 2PZ 0.00000 0.00001 0.00003 0.00001 0.05028 86 3S -0.01259 0.02585 0.08097 -0.05995 0.00006 87 3PX -0.01174 0.02371 -0.00237 0.00381 0.00004 88 3PY -0.00410 0.01108 -0.01224 0.10411 -0.00002 89 3PZ 0.00000 0.00001 0.00003 0.00000 0.04764 90 4XX 0.00021 -0.00030 -0.00493 -0.00487 0.00000 91 4YY 0.00035 -0.00114 0.00073 0.00234 0.00000 92 4ZZ -0.00022 0.00091 -0.00266 0.00067 0.00000 93 4XY 0.00121 -0.00276 0.00053 -0.00389 0.00000 94 4XZ 0.00000 0.00000 0.00000 0.00000 0.00078 95 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00101 71 72 73 74 75 71 3S 0.72908 72 3PX 0.05654 0.14880 73 3PY -0.13199 -0.04347 0.27013 74 3PZ -0.00006 0.00002 -0.00004 0.43284 75 4XX 0.00229 -0.00567 -0.00297 0.00000 0.00094 76 4YY -0.01642 -0.00170 0.02557 0.00000 -0.00045 77 4ZZ -0.01106 0.00104 -0.00474 0.00001 0.00009 78 4XY 0.00691 0.01311 -0.00603 0.00000 -0.00031 79 4XZ 0.00000 0.00001 0.00000 -0.00855 0.00000 80 4YZ 0.00000 0.00000 0.00000 0.02279 0.00000 81 9 O 1S -0.01259 -0.01174 0.00410 -0.00001 0.00021 82 2S 0.02585 0.02371 -0.01108 0.00001 -0.00030 83 2PX 0.08097 -0.00237 0.01225 0.00003 -0.00493 84 2PY 0.05996 -0.00380 0.10411 0.00000 0.00487 85 2PZ 0.00003 0.00004 0.00002 0.04764 0.00000 86 3S 0.07846 0.06314 -0.02987 0.00005 -0.00076 87 3PX 0.06314 0.00167 0.00792 0.00003 -0.00250 88 3PY 0.02987 -0.00791 0.07823 -0.00001 0.00286 89 3PZ 0.00003 0.00004 0.00001 0.04713 0.00000 90 4XX -0.00076 -0.00250 -0.00286 0.00000 0.00036 91 4YY -0.00488 -0.00012 0.00031 0.00000 -0.00044 92 4ZZ 0.00097 -0.00166 0.00064 0.00000 0.00015 93 4XY -0.00444 0.00040 -0.00307 0.00000 0.00003 94 4XZ 0.00000 0.00000 0.00000 0.00094 0.00000 95 4YZ 0.00000 0.00000 0.00000 -0.00033 0.00000 76 77 78 79 80 76 4YY 0.00290 77 4ZZ -0.00030 0.00060 78 4XY -0.00033 0.00020 0.00167 79 4XZ 0.00000 0.00000 0.00000 0.00058 80 4YZ 0.00000 0.00000 0.00000 -0.00050 0.00150 81 9 O 1S 0.00035 -0.00022 -0.00121 0.00000 0.00000 82 2S -0.00114 0.00091 0.00276 0.00000 0.00000 83 2PX 0.00073 -0.00266 -0.00053 0.00000 0.00000 84 2PY -0.00234 -0.00067 -0.00389 0.00000 0.00000 85 2PZ 0.00000 0.00000 0.00000 0.00078 0.00101 86 3S -0.00488 0.00097 0.00444 0.00000 0.00000 87 3PX -0.00012 -0.00166 -0.00040 0.00000 0.00000 88 3PY -0.00031 -0.00064 -0.00307 0.00000 0.00000 89 3PZ 0.00000 0.00000 0.00000 0.00094 0.00033 90 4XX -0.00044 0.00015 -0.00003 0.00000 0.00000 91 4YY 0.00087 -0.00017 0.00016 0.00000 0.00000 92 4ZZ -0.00017 0.00005 -0.00007 0.00000 0.00000 93 4XY -0.00015 0.00007 -0.00037 0.00000 0.00000 94 4XZ 0.00000 0.00000 0.00000 0.00034 0.00005 95 4YZ 0.00000 0.00000 0.00000 -0.00005 -0.00019 81 82 83 84 85 81 9 O 1S 2.07554 82 2S -0.17811 0.50517 83 2PX -0.01301 0.02496 0.53700 84 2PY -0.04024 0.07901 0.04259 0.65986 85 2PZ 0.00001 -0.00002 0.00001 0.00004 0.83115 86 3S -0.24299 0.58937 0.07371 0.20499 -0.00006 87 3PX -0.01150 0.02247 0.28046 0.05412 0.00001 88 3PY -0.02612 0.05227 0.04497 0.42117 0.00004 89 3PZ 0.00001 -0.00002 0.00001 0.00004 0.59644 90 4XX -0.01785 0.00299 -0.01127 0.00554 0.00000 91 4YY -0.01277 -0.00808 0.00072 -0.04068 0.00000 92 4ZZ -0.01125 -0.01095 0.00161 0.00742 0.00001 93 4XY 0.00212 -0.00468 -0.02493 -0.00809 0.00000 94 4XZ 0.00000 0.00000 0.00001 0.00000 -0.01272 95 4YZ 0.00000 0.00000 0.00000 0.00001 -0.03297 86 87 88 89 90 86 3S 0.72907 87 3PX 0.05654 0.14881 88 3PY 0.13199 0.04349 0.27012 89 3PZ -0.00004 0.00001 0.00003 0.43284 90 4XX 0.00229 -0.00567 0.00297 0.00000 0.00094 91 4YY -0.01642 -0.00170 -0.02557 0.00000 -0.00045 92 4ZZ -0.01106 0.00104 0.00474 0.00001 0.00009 93 4XY -0.00691 -0.01311 -0.00603 0.00000 0.00031 94 4XZ 0.00000 0.00000 0.00000 -0.00855 0.00000 95 4YZ 0.00000 0.00000 0.00000 -0.02279 0.00000 91 92 93 94 95 91 4YY 0.00290 92 4ZZ -0.00030 0.00060 93 4XY 0.00033 -0.00020 0.00167 94 4XZ 0.00000 0.00000 0.00000 0.00058 95 4YZ 0.00000 0.00000 0.00000 0.00050 0.00150 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05199 2 2S -0.01455 0.33598 3 2PX 0.00000 0.00000 0.33976 4 2PY 0.00000 0.00000 0.00000 0.42970 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.39554 6 3S -0.02576 0.19480 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.04346 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.05506 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.14968 10 4XX -0.00123 -0.00351 0.00000 0.00000 0.00000 11 4YY -0.00134 -0.00188 0.00000 0.00000 0.00000 12 4ZZ -0.00086 -0.01275 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 -0.00094 0.00000 -0.00409 0.00000 17 2S -0.00094 0.01735 0.00000 0.05275 0.00000 18 2PX 0.00000 0.00000 0.00532 0.00000 0.00000 19 2PY -0.00409 0.05275 0.00000 0.10595 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.04057 21 3S -0.00045 0.01063 0.00000 0.03689 0.00000 22 3PX 0.00000 0.00000 0.00841 0.00000 0.00000 23 3PY -0.00111 0.01447 0.00000 0.01160 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.05376 25 4XX 0.00001 -0.00110 0.00000 -0.00262 0.00000 26 4YY -0.00035 0.00394 0.00000 0.00237 0.00000 27 4ZZ 0.00000 -0.00045 0.00000 -0.00100 0.00000 28 4XY 0.00000 0.00000 0.00189 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 0.00397 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00019 -0.00042 -0.00018 0.00000 33 2PX 0.00000 -0.00072 -0.00129 -0.00027 0.00000 34 2PY 0.00000 -0.00003 -0.00061 -0.00001 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00009 36 3S 0.00012 -0.00128 -0.00277 -0.00120 0.00000 37 3PX 0.00038 -0.00413 -0.00379 -0.00125 0.00000 38 3PY 0.00001 -0.00031 -0.00314 -0.00004 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00131 40 4XX 0.00000 0.00007 0.00046 -0.00003 0.00000 41 4YY 0.00000 -0.00002 -0.00010 0.00000 0.00000 42 4ZZ 0.00000 0.00001 0.00002 0.00000 0.00000 43 4XY 0.00000 0.00002 0.00007 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 46 4 H 1S -0.00242 0.03915 0.05142 0.04676 0.00000 47 2S -0.00216 0.02521 0.02917 0.02869 0.00000 48 3PX -0.00017 0.00179 0.00039 0.00208 0.00000 49 3PY -0.00013 0.00154 0.00186 0.00006 0.00000 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00160 51 5 H 1S 0.00000 -0.00022 -0.00002 -0.00053 0.00000 52 2S 0.00022 -0.00381 -0.00080 -0.00755 0.00000 53 3PX 0.00000 0.00000 0.00000 -0.00001 0.00000 54 3PY 0.00000 0.00001 0.00001 0.00005 0.00000 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 56 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 2S -0.00001 0.00017 0.00046 0.00001 0.00020 58 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S -0.00001 0.00017 0.00046 0.00001 0.00021 63 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 8 O 1S 0.00000 -0.00007 -0.00074 -0.00008 0.00000 67 2S -0.00002 0.00076 0.01355 0.00202 0.00000 68 2PX -0.00037 0.01733 0.05224 0.01147 0.00000 69 2PY -0.00006 0.00269 0.01028 -0.00073 0.00000 70 2PZ 0.00000 0.00000 0.00000 0.00000 0.00283 71 3S -0.00013 -0.00364 0.01788 -0.00298 0.00000 72 3PX -0.00380 0.03368 0.04258 0.01351 0.00000 73 3PY -0.00092 0.00799 0.01525 -0.00440 0.00000 74 3PZ 0.00000 0.00000 0.00000 0.00000 0.00104 75 4XX -0.00021 0.00264 0.00025 0.00167 0.00000 76 4YY 0.00000 0.00010 0.00117 0.00000 0.00000 77 4ZZ 0.00000 -0.00045 -0.00051 0.00011 0.00000 78 4XY -0.00015 0.00151 0.00311 0.00024 0.00000 79 4XZ 0.00000 0.00000 0.00000 0.00000 0.00167 80 4YZ 0.00000 0.00000 0.00000 0.00000 0.00041 81 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 82 2S 0.00000 -0.00003 -0.00007 -0.00009 0.00000 83 2PX 0.00000 -0.00004 0.00005 -0.00031 0.00000 84 2PY 0.00000 -0.00020 -0.00015 -0.00035 0.00000 85 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00014 86 3S -0.00001 -0.00012 -0.00231 0.00132 0.00000 87 3PX 0.00004 -0.00075 0.00021 -0.00316 0.00000 88 3PY 0.00013 -0.00374 -0.00216 -0.00292 0.00000 89 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00408 90 4XX 0.00000 0.00000 0.00002 -0.00003 0.00000 91 4YY 0.00000 -0.00004 0.00001 -0.00005 0.00000 92 4ZZ 0.00000 0.00000 0.00000 -0.00002 0.00000 93 4XY 0.00000 0.00005 0.00003 0.00020 0.00000 94 4XZ 0.00000 0.00000 0.00000 0.00000 0.00003 95 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 6 7 8 9 10 6 3S 0.21267 7 3PX 0.00000 0.03172 8 3PY 0.00000 0.00000 0.03010 9 3PZ 0.00000 0.00000 0.00000 0.17740 10 4XX -0.00412 0.00000 0.00000 0.00000 0.00282 11 4YY -0.00032 0.00000 0.00000 0.00000 -0.00043 12 4ZZ -0.00664 0.00000 0.00000 0.00000 -0.00002 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 -0.00045 0.00000 -0.00111 0.00000 0.00001 17 2S 0.01063 0.00000 0.01447 0.00000 -0.00111 18 2PX 0.00000 0.00841 0.00000 0.00000 0.00000 19 2PY 0.03689 0.00000 0.01160 0.00000 -0.00262 20 2PZ 0.00000 0.00000 0.00000 0.05376 0.00000 21 3S -0.01243 0.00000 0.00579 0.00000 -0.00238 22 3PX 0.00000 0.00246 0.00000 0.00000 0.00000 23 3PY 0.00579 0.00000 0.00034 0.00000 -0.00199 24 3PZ 0.00000 0.00000 0.00000 0.08423 0.00000 25 4XX -0.00238 0.00000 -0.00199 0.00000 0.00007 26 4YY 0.00326 0.00000 0.00091 0.00000 -0.00001 27 4ZZ -0.00056 0.00000 -0.00048 0.00000 0.00001 28 4XY 0.00000 0.00033 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 0.00235 0.00000 31 3 C 1S 0.00008 0.00018 0.00006 0.00000 0.00000 32 2S -0.00148 -0.00141 -0.00072 0.00000 0.00006 33 2PX -0.00566 -0.00367 0.00047 0.00000 0.00038 34 2PY 0.00050 -0.00279 -0.00093 0.00000 0.00005 35 2PZ 0.00000 0.00000 0.00000 -0.00068 0.00000 36 3S -0.00136 -0.00094 -0.00161 0.00000 0.00003 37 3PX -0.00875 -0.00280 0.00004 0.00000 0.00065 38 3PY 0.00068 -0.00202 -0.00054 0.00000 -0.00015 39 3PZ 0.00000 0.00000 0.00000 -0.00476 0.00000 40 4XX -0.00003 0.00076 -0.00001 0.00000 0.00003 41 4YY -0.00022 -0.00073 0.00005 0.00000 0.00000 42 4ZZ 0.00020 0.00031 -0.00004 0.00000 0.00000 43 4XY 0.00003 -0.00022 -0.00009 0.00000 0.00002 44 4XZ 0.00000 0.00000 0.00000 -0.00013 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00008 0.00000 46 4 H 1S 0.04795 0.02219 0.01442 0.00000 -0.00048 47 2S 0.03980 0.01633 0.01396 0.00000 -0.00003 48 3PX 0.00077 -0.00012 0.00025 0.00000 0.00002 49 3PY 0.00073 0.00030 -0.00004 0.00000 -0.00015 50 3PZ 0.00000 0.00000 0.00000 0.00142 0.00000 51 5 H 1S -0.00378 -0.00038 -0.00296 0.00000 0.00001 52 2S -0.01314 -0.00070 -0.00780 0.00000 0.00051 53 3PX -0.00003 0.00001 -0.00003 0.00000 0.00000 54 3PY 0.00003 0.00003 0.00008 0.00000 0.00000 55 3PZ 0.00000 0.00000 0.00000 0.00017 0.00000 56 6 H 1S 0.00014 0.00027 -0.00005 0.00009 0.00000 57 2S 0.00105 0.00135 -0.00011 0.00159 -0.00003 58 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 7 H 1S 0.00014 0.00027 -0.00005 0.00009 0.00000 62 2S 0.00105 0.00135 -0.00011 0.00160 -0.00003 63 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 64 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 8 O 1S 0.00110 0.00060 -0.00037 0.00000 -0.00013 67 2S -0.01788 -0.00898 0.00404 0.00000 0.00286 68 2PX 0.00851 0.00637 0.00274 0.00000 0.00387 69 2PY 0.00246 -0.00139 0.00421 0.00000 0.00290 70 2PZ 0.00000 0.00000 0.00000 0.00167 0.00000 71 3S -0.04770 -0.01692 0.00472 0.00000 0.00328 72 3PX 0.01628 0.00402 0.00357 0.00000 0.00386 73 3PY 0.00727 -0.00231 0.01104 0.00000 0.00354 74 3PZ 0.00000 0.00000 0.00000 -0.00679 0.00000 75 4XX 0.00236 -0.00021 0.00054 0.00000 0.00005 76 4YY 0.00017 -0.00009 -0.00028 0.00000 0.00027 77 4ZZ -0.00043 0.00040 0.00010 0.00000 -0.00006 78 4XY 0.00039 0.00012 0.00018 0.00000 0.00014 79 4XZ 0.00000 0.00000 0.00000 0.00099 0.00000 80 4YZ 0.00000 0.00000 0.00000 0.00020 0.00000 81 9 O 1S -0.00013 0.00000 -0.00014 0.00000 0.00000 82 2S 0.00204 0.00039 0.00181 0.00000 0.00000 83 2PX -0.00029 0.00063 -0.00096 0.00000 0.00000 84 2PY -0.00432 0.00257 -0.00345 0.00000 0.00000 85 2PZ 0.00000 0.00000 0.00000 -0.00369 0.00000 86 3S 0.01160 -0.00278 0.00910 0.00000 -0.00013 87 3PX -0.00138 0.00073 -0.00299 0.00000 -0.00001 88 3PY -0.01673 0.00687 -0.00802 0.00000 -0.00014 89 3PZ 0.00000 0.00000 0.00000 -0.01894 0.00000 90 4XX 0.00000 0.00013 -0.00014 0.00000 0.00000 91 4YY -0.00064 0.00031 -0.00040 0.00000 0.00000 92 4ZZ -0.00003 -0.00006 -0.00011 0.00000 0.00000 93 4XY 0.00004 0.00007 0.00008 0.00000 -0.00001 94 4XZ 0.00000 0.00000 0.00000 0.00013 0.00000 95 4YZ 0.00000 0.00000 0.00000 -0.00013 0.00000 11 12 13 14 15 11 4YY 0.00119 12 4ZZ 0.00014 0.00118 13 4XY 0.00000 0.00000 0.00235 14 4XZ 0.00000 0.00000 0.00000 0.00126 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00124 16 2 C 1S -0.00035 0.00000 0.00000 0.00000 0.00000 17 2S 0.00394 -0.00045 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00189 0.00000 0.00000 19 2PY 0.00237 -0.00100 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00397 21 3S 0.00326 -0.00056 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00033 0.00000 0.00000 23 3PY 0.00091 -0.00048 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00235 25 4XX -0.00001 0.00001 0.00000 0.00000 0.00000 26 4YY -0.00016 -0.00008 0.00000 0.00000 0.00000 27 4ZZ -0.00008 0.00002 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 -0.00033 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00003 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00027 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S -0.00001 0.00000 0.00005 0.00000 0.00000 33 2PX -0.00004 0.00000 0.00017 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00008 0.00008 0.00014 0.00000 0.00000 37 3PX -0.00022 0.00010 0.00020 0.00000 0.00000 38 3PY 0.00003 0.00004 -0.00015 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00016 -0.00003 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S -0.00054 -0.00071 0.00363 0.00000 0.00000 47 2S -0.00049 -0.00063 0.00077 0.00000 0.00000 48 3PX -0.00007 -0.00004 0.00002 0.00000 0.00000 49 3PY 0.00001 -0.00003 0.00005 0.00000 0.00000 50 3PZ 0.00000 0.00000 0.00000 0.00001 -0.00009 51 5 H 1S 0.00001 0.00000 0.00005 0.00000 0.00000 52 2S -0.00028 0.00004 0.00019 0.00000 0.00000 53 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 2S 0.00001 0.00000 -0.00001 -0.00005 0.00001 58 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00001 0.00000 -0.00001 -0.00005 0.00001 63 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 8 O 1S 0.00001 0.00000 -0.00010 0.00000 0.00000 67 2S -0.00026 -0.00012 0.00180 0.00000 0.00000 68 2PX -0.00086 -0.00046 0.00304 0.00000 0.00000 69 2PY 0.00015 -0.00006 0.00025 0.00000 0.00000 70 2PZ 0.00000 0.00000 0.00000 0.00283 0.00062 71 3S -0.00039 -0.00057 0.00207 0.00000 0.00000 72 3PX -0.00238 -0.00208 0.00099 0.00000 0.00000 73 3PY -0.00062 -0.00042 0.00106 0.00000 0.00000 74 3PZ 0.00000 0.00000 0.00000 0.00447 0.00111 75 4XX -0.00004 -0.00007 0.00008 0.00000 0.00000 76 4YY -0.00004 0.00000 0.00002 0.00000 0.00000 77 4ZZ 0.00001 0.00003 -0.00001 0.00000 0.00000 78 4XY 0.00001 -0.00005 -0.00005 0.00000 0.00000 79 4XZ 0.00000 0.00000 0.00000 0.00012 -0.00002 80 4YZ 0.00000 0.00000 0.00000 0.00015 -0.00001 81 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 82 2S 0.00001 0.00000 0.00000 0.00000 0.00000 83 2PX 0.00002 0.00000 0.00004 0.00000 0.00000 84 2PY 0.00003 0.00000 0.00003 0.00000 0.00000 85 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 3S 0.00018 0.00003 0.00005 0.00000 0.00000 87 3PX 0.00026 0.00000 0.00026 0.00000 0.00000 88 3PY 0.00047 0.00002 0.00028 0.00000 0.00000 89 3PZ 0.00000 0.00000 0.00000 0.00010 -0.00008 90 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 91 4YY 0.00000 0.00000 0.00001 0.00000 0.00000 92 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 4XY 0.00001 0.00000 0.00001 0.00000 0.00000 94 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 2 C 1S 2.05199 17 2S -0.01455 0.33598 18 2PX 0.00000 0.00000 0.33975 19 2PY 0.00000 0.00000 0.00000 0.42970 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.39555 21 3S -0.02576 0.19481 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.04346 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.05506 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.14969 25 4XX -0.00123 -0.00351 0.00000 0.00000 0.00000 26 4YY -0.00134 -0.00188 0.00000 0.00000 0.00000 27 4ZZ -0.00086 -0.01275 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00019 -0.00042 -0.00018 0.00000 33 2PX 0.00000 -0.00072 -0.00129 -0.00027 0.00000 34 2PY 0.00000 -0.00003 -0.00061 -0.00001 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00009 36 3S 0.00012 -0.00128 -0.00277 -0.00120 0.00000 37 3PX 0.00038 -0.00413 -0.00379 -0.00125 0.00000 38 3PY 0.00001 -0.00031 -0.00314 -0.00004 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00131 40 4XX 0.00000 0.00007 0.00046 -0.00003 0.00000 41 4YY 0.00000 -0.00002 -0.00010 0.00000 0.00000 42 4ZZ 0.00000 0.00001 0.00002 0.00000 0.00000 43 4XY 0.00000 0.00002 0.00007 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 46 4 H 1S 0.00000 -0.00022 -0.00002 -0.00053 0.00000 47 2S 0.00022 -0.00381 -0.00080 -0.00755 0.00000 48 3PX 0.00000 0.00000 0.00000 -0.00001 0.00000 49 3PY 0.00000 0.00001 0.00001 0.00005 0.00000 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 51 5 H 1S -0.00242 0.03915 0.05141 0.04677 0.00000 52 2S -0.00216 0.02521 0.02916 0.02870 0.00000 53 3PX -0.00017 0.00178 0.00039 0.00208 0.00000 54 3PY -0.00013 0.00154 0.00186 0.00006 0.00000 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00160 56 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 2S -0.00001 0.00017 0.00046 0.00001 0.00020 58 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S -0.00001 0.00017 0.00046 0.00001 0.00021 63 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 8 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 67 2S 0.00000 -0.00003 -0.00007 -0.00009 0.00000 68 2PX 0.00000 -0.00004 0.00005 -0.00031 0.00000 69 2PY 0.00000 -0.00020 -0.00015 -0.00035 0.00000 70 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00014 71 3S -0.00001 -0.00012 -0.00231 0.00132 0.00000 72 3PX 0.00004 -0.00075 0.00021 -0.00315 0.00000 73 3PY 0.00013 -0.00374 -0.00216 -0.00293 0.00000 74 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00408 75 4XX 0.00000 0.00000 0.00002 -0.00003 0.00000 76 4YY 0.00000 -0.00004 0.00001 -0.00005 0.00000 77 4ZZ 0.00000 0.00000 0.00000 -0.00002 0.00000 78 4XY 0.00000 0.00005 0.00003 0.00020 0.00000 79 4XZ 0.00000 0.00000 0.00000 0.00000 0.00003 80 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 81 9 O 1S 0.00000 -0.00007 -0.00074 -0.00008 0.00000 82 2S -0.00002 0.00076 0.01355 0.00202 0.00000 83 2PX -0.00037 0.01733 0.05225 0.01146 0.00000 84 2PY -0.00006 0.00268 0.01027 -0.00073 0.00000 85 2PZ 0.00000 0.00000 0.00000 0.00000 0.00282 86 3S -0.00013 -0.00364 0.01788 -0.00298 0.00000 87 3PX -0.00380 0.03368 0.04259 0.01351 0.00000 88 3PY -0.00092 0.00799 0.01525 -0.00440 0.00000 89 3PZ 0.00000 0.00000 0.00000 0.00000 0.00104 90 4XX -0.00021 0.00264 0.00025 0.00167 0.00000 91 4YY 0.00000 0.00010 0.00117 0.00000 0.00000 92 4ZZ 0.00000 -0.00045 -0.00051 0.00011 0.00000 93 4XY -0.00015 0.00151 0.00311 0.00024 0.00000 94 4XZ 0.00000 0.00000 0.00000 0.00000 0.00167 95 4YZ 0.00000 0.00000 0.00000 0.00000 0.00041 21 22 23 24 25 21 3S 0.21268 22 3PX 0.00000 0.03172 23 3PY 0.00000 0.00000 0.03010 24 3PZ 0.00000 0.00000 0.00000 0.17741 25 4XX -0.00412 0.00000 0.00000 0.00000 0.00282 26 4YY -0.00032 0.00000 0.00000 0.00000 -0.00043 27 4ZZ -0.00664 0.00000 0.00000 0.00000 -0.00002 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 C 1S 0.00008 0.00018 0.00006 0.00000 0.00000 32 2S -0.00148 -0.00141 -0.00072 0.00000 0.00006 33 2PX -0.00566 -0.00367 0.00047 0.00000 0.00038 34 2PY 0.00050 -0.00279 -0.00093 0.00000 0.00005 35 2PZ 0.00000 0.00000 0.00000 -0.00068 0.00000 36 3S -0.00136 -0.00094 -0.00161 0.00000 0.00003 37 3PX -0.00875 -0.00280 0.00004 0.00000 0.00065 38 3PY 0.00068 -0.00202 -0.00054 0.00000 -0.00015 39 3PZ 0.00000 0.00000 0.00000 -0.00476 0.00000 40 4XX -0.00003 0.00076 -0.00001 0.00000 0.00003 41 4YY -0.00022 -0.00073 0.00005 0.00000 0.00000 42 4ZZ 0.00020 0.00031 -0.00004 0.00000 0.00000 43 4XY 0.00003 -0.00022 -0.00009 0.00000 0.00002 44 4XZ 0.00000 0.00000 0.00000 -0.00013 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00008 0.00000 46 4 H 1S -0.00378 -0.00038 -0.00296 0.00000 0.00001 47 2S -0.01314 -0.00070 -0.00780 0.00000 0.00051 48 3PX -0.00003 0.00001 -0.00003 0.00000 0.00000 49 3PY 0.00003 0.00003 0.00008 0.00000 0.00000 50 3PZ 0.00000 0.00000 0.00000 0.00017 0.00000 51 5 H 1S 0.04796 0.02219 0.01443 0.00000 -0.00048 52 2S 0.03980 0.01632 0.01397 0.00000 -0.00003 53 3PX 0.00077 -0.00012 0.00025 0.00000 0.00002 54 3PY 0.00073 0.00030 -0.00004 0.00000 -0.00015 55 3PZ 0.00000 0.00000 0.00000 0.00142 0.00000 56 6 H 1S 0.00014 0.00027 -0.00005 0.00009 0.00000 57 2S 0.00105 0.00135 -0.00011 0.00159 -0.00003 58 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 7 H 1S 0.00014 0.00027 -0.00005 0.00009 0.00000 62 2S 0.00105 0.00135 -0.00011 0.00160 -0.00003 63 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 64 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 8 O 1S -0.00013 0.00000 -0.00014 0.00000 0.00000 67 2S 0.00204 0.00039 0.00181 0.00000 0.00000 68 2PX -0.00029 0.00063 -0.00096 0.00000 0.00000 69 2PY -0.00432 0.00257 -0.00345 0.00000 0.00000 70 2PZ 0.00000 0.00000 0.00000 -0.00369 0.00000 71 3S 0.01160 -0.00278 0.00910 0.00000 -0.00013 72 3PX -0.00138 0.00073 -0.00298 0.00000 -0.00001 73 3PY -0.01674 0.00687 -0.00802 0.00000 -0.00014 74 3PZ 0.00000 0.00000 0.00000 -0.01894 0.00000 75 4XX 0.00000 0.00013 -0.00014 0.00000 0.00000 76 4YY -0.00064 0.00031 -0.00040 0.00000 0.00000 77 4ZZ -0.00003 -0.00006 -0.00011 0.00000 0.00000 78 4XY 0.00004 0.00007 0.00008 0.00000 -0.00001 79 4XZ 0.00000 0.00000 0.00000 0.00013 0.00000 80 4YZ 0.00000 0.00000 0.00000 -0.00013 0.00000 81 9 O 1S 0.00110 0.00060 -0.00037 0.00000 -0.00013 82 2S -0.01788 -0.00898 0.00403 0.00000 0.00286 83 2PX 0.00851 0.00637 0.00274 0.00000 0.00387 84 2PY 0.00246 -0.00139 0.00421 0.00000 0.00290 85 2PZ 0.00000 0.00000 0.00000 0.00167 0.00000 86 3S -0.04770 -0.01691 0.00472 0.00000 0.00328 87 3PX 0.01628 0.00403 0.00357 0.00000 0.00386 88 3PY 0.00727 -0.00231 0.01104 0.00000 0.00354 89 3PZ 0.00000 0.00000 0.00000 -0.00679 0.00000 90 4XX 0.00236 -0.00021 0.00054 0.00000 0.00005 91 4YY 0.00017 -0.00009 -0.00028 0.00000 0.00027 92 4ZZ -0.00043 0.00040 0.00010 0.00000 -0.00006 93 4XY 0.00039 0.00012 0.00018 0.00000 0.00014 94 4XZ 0.00000 0.00000 0.00000 0.00099 0.00000 95 4YZ 0.00000 0.00000 0.00000 0.00020 0.00000 26 27 28 29 30 26 4YY 0.00119 27 4ZZ 0.00014 0.00118 28 4XY 0.00000 0.00000 0.00235 29 4XZ 0.00000 0.00000 0.00000 0.00126 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00124 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S -0.00001 0.00000 0.00005 0.00000 0.00000 33 2PX -0.00004 0.00000 0.00017 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00008 0.00008 0.00014 0.00000 0.00000 37 3PX -0.00022 0.00010 0.00020 0.00000 0.00000 38 3PY 0.00003 0.00004 -0.00015 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00016 -0.00003 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S 0.00001 0.00000 0.00005 0.00000 0.00000 47 2S -0.00028 0.00004 0.00019 0.00000 0.00000 48 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 5 H 1S -0.00054 -0.00071 0.00363 0.00000 0.00000 52 2S -0.00049 -0.00063 0.00077 0.00000 0.00000 53 3PX -0.00007 -0.00004 0.00002 0.00000 0.00000 54 3PY 0.00001 -0.00003 0.00005 0.00000 0.00000 55 3PZ 0.00000 0.00000 0.00000 0.00001 -0.00009 56 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 2S 0.00001 0.00000 -0.00001 -0.00005 0.00001 58 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00001 0.00000 -0.00001 -0.00005 0.00001 63 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 8 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 67 2S 0.00001 0.00000 0.00000 0.00000 0.00000 68 2PX 0.00002 0.00000 0.00004 0.00000 0.00000 69 2PY 0.00003 0.00000 0.00003 0.00000 0.00000 70 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 3S 0.00018 0.00003 0.00005 0.00000 0.00000 72 3PX 0.00026 0.00000 0.00026 0.00000 0.00000 73 3PY 0.00047 0.00002 0.00028 0.00000 0.00000 74 3PZ 0.00000 0.00000 0.00000 0.00010 -0.00008 75 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 76 4YY 0.00000 0.00000 0.00001 0.00000 0.00000 77 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XY 0.00001 0.00000 0.00001 0.00000 0.00000 79 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 9 O 1S 0.00001 0.00000 -0.00010 0.00000 0.00000 82 2S -0.00026 -0.00012 0.00180 0.00000 0.00000 83 2PX -0.00086 -0.00046 0.00304 0.00000 0.00000 84 2PY 0.00015 -0.00006 0.00025 0.00000 0.00000 85 2PZ 0.00000 0.00000 0.00000 0.00283 0.00062 86 3S -0.00039 -0.00057 0.00207 0.00000 0.00000 87 3PX -0.00238 -0.00208 0.00099 0.00000 0.00000 88 3PY -0.00062 -0.00042 0.00106 0.00000 0.00000 89 3PZ 0.00000 0.00000 0.00000 0.00447 0.00111 90 4XX -0.00004 -0.00007 0.00008 0.00000 0.00000 91 4YY -0.00004 0.00000 0.00002 0.00000 0.00000 92 4ZZ 0.00001 0.00003 -0.00001 0.00000 0.00000 93 4XY 0.00001 -0.00005 -0.00005 0.00000 0.00000 94 4XZ 0.00000 0.00000 0.00000 0.00012 -0.00002 95 4YZ 0.00000 0.00000 0.00000 0.00015 -0.00001 31 32 33 34 35 31 3 C 1S 2.04997 32 2S -0.01476 0.35034 33 2PX 0.00000 0.00000 0.37802 34 2PY 0.00000 0.00000 0.00000 0.29126 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.46303 36 3S -0.02628 0.20148 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.07223 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.03739 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.08382 40 4XX -0.00117 -0.00398 0.00000 0.00000 0.00000 41 4YY -0.00103 -0.00723 0.00000 0.00000 0.00000 42 4ZZ -0.00108 -0.00601 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00020 0.00052 0.00015 0.00000 48 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 2S 0.00000 0.00020 0.00052 0.00015 0.00000 53 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 6 H 1S -0.00193 0.03429 0.02923 0.00000 0.07115 57 2S -0.00143 0.02025 0.01587 0.00000 0.04726 58 3PX -0.00007 0.00092 -0.00003 0.00000 0.00174 59 3PY 0.00000 0.00000 0.00000 0.00055 0.00000 60 3PZ -0.00017 0.00224 0.00159 0.00000 0.00064 61 7 H 1S -0.00193 0.03429 0.02916 0.00000 0.07121 62 2S -0.00143 0.02024 0.01583 0.00000 0.04730 63 3PX -0.00007 0.00092 -0.00003 0.00000 0.00174 64 3PY 0.00000 0.00000 0.00000 0.00055 0.00000 65 3PZ -0.00017 0.00224 0.00159 0.00000 0.00065 66 8 O 1S 0.00000 -0.00002 -0.00023 -0.00040 0.00000 67 2S -0.00001 0.00008 0.00456 0.00793 0.00000 68 2PX -0.00009 0.00496 0.00408 0.01972 0.00000 69 2PY -0.00020 0.01231 0.02159 0.02335 0.00000 70 2PZ 0.00000 0.00000 0.00000 0.00000 0.00003 71 3S 0.00071 -0.01249 0.00676 0.00847 0.00000 72 3PX -0.00065 0.00651 -0.00057 0.02093 0.00000 73 3PY -0.00305 0.02994 0.02991 0.02038 0.00000 74 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00421 75 4XX 0.00000 -0.00005 -0.00059 -0.00029 0.00000 76 4YY -0.00016 0.00272 0.00373 0.00195 0.00000 77 4ZZ 0.00000 -0.00022 -0.00026 -0.00026 0.00000 78 4XY -0.00013 0.00156 0.00016 0.00114 0.00000 79 4XZ 0.00000 0.00000 0.00000 0.00000 0.00067 80 4YZ 0.00000 0.00000 0.00000 0.00000 0.00089 81 9 O 1S 0.00000 -0.00002 -0.00023 -0.00040 0.00000 82 2S -0.00001 0.00008 0.00456 0.00794 0.00000 83 2PX -0.00009 0.00495 0.00407 0.01972 0.00000 84 2PY -0.00020 0.01231 0.02159 0.02335 0.00000 85 2PZ 0.00000 0.00000 0.00000 0.00000 0.00003 86 3S 0.00071 -0.01249 0.00676 0.00847 0.00000 87 3PX -0.00065 0.00651 -0.00057 0.02093 0.00000 88 3PY -0.00305 0.02994 0.02990 0.02039 0.00000 89 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00421 90 4XX 0.00000 -0.00005 -0.00059 -0.00029 0.00000 91 4YY -0.00016 0.00272 0.00373 0.00196 0.00000 92 4ZZ 0.00000 -0.00022 -0.00026 -0.00026 0.00000 93 4XY -0.00013 0.00156 0.00016 0.00114 0.00000 94 4XZ 0.00000 0.00000 0.00000 0.00000 0.00067 95 4YZ 0.00000 0.00000 0.00000 0.00000 0.00089 36 37 38 39 40 36 3S 0.20918 37 3PX 0.00000 0.04670 38 3PY 0.00000 0.00000 0.02288 39 3PZ 0.00000 0.00000 0.00000 0.05966 40 4XX -0.00228 0.00000 0.00000 0.00000 0.00163 41 4YY -0.00788 0.00000 0.00000 0.00000 -0.00020 42 4ZZ -0.00050 0.00000 0.00000 0.00000 0.00004 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S 0.00012 0.00022 0.00016 0.00000 0.00000 47 2S 0.00138 0.00223 0.00111 0.00000 -0.00001 48 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 5 H 1S 0.00012 0.00022 0.00016 0.00000 0.00000 52 2S 0.00138 0.00223 0.00111 0.00000 -0.00001 53 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 6 H 1S 0.04050 0.01540 0.00000 0.02676 -0.00066 57 2S 0.02845 0.01253 0.00000 0.01999 -0.00052 58 3PX 0.00035 0.00001 0.00000 0.00028 0.00000 59 3PY 0.00000 0.00000 0.00018 0.00000 0.00000 60 3PZ 0.00102 0.00033 0.00000 -0.00003 -0.00007 61 7 H 1S 0.04050 0.01536 0.00000 0.02678 -0.00066 62 2S 0.02846 0.01250 0.00000 0.02000 -0.00052 63 3PX 0.00035 0.00001 0.00000 0.00028 0.00000 64 3PY 0.00000 0.00000 0.00018 0.00000 0.00000 65 3PZ 0.00102 0.00033 0.00000 -0.00003 -0.00007 66 8 O 1S 0.00107 0.00016 -0.00014 0.00000 0.00001 67 2S -0.01655 -0.00199 0.00056 0.00000 -0.00014 68 2PX 0.00253 -0.00108 0.00862 0.00000 -0.00041 69 2PY 0.00958 0.00775 0.00077 0.00000 0.00138 70 2PZ 0.00000 0.00000 0.00000 0.00863 0.00000 71 3S -0.05834 -0.00513 -0.00241 0.00000 -0.00143 72 3PX 0.00100 -0.00362 0.01167 0.00000 -0.00103 73 3PY 0.02178 0.01235 -0.00002 0.00000 0.00273 74 3PZ 0.00000 0.00000 0.00000 0.02122 0.00000 75 4XX 0.00019 -0.00067 -0.00012 0.00000 0.00000 76 4YY 0.00265 0.00161 0.00030 0.00000 0.00023 77 4ZZ -0.00003 -0.00009 0.00006 0.00000 -0.00001 78 4XY 0.00048 -0.00002 0.00009 0.00000 -0.00009 79 4XZ 0.00000 0.00000 0.00000 0.00016 0.00000 80 4YZ 0.00000 0.00000 0.00000 0.00064 0.00000 81 9 O 1S 0.00107 0.00016 -0.00014 0.00000 0.00001 82 2S -0.01656 -0.00199 0.00056 0.00000 -0.00014 83 2PX 0.00253 -0.00108 0.00862 0.00000 -0.00041 84 2PY 0.00958 0.00775 0.00077 0.00000 0.00138 85 2PZ 0.00000 0.00000 0.00000 0.00863 0.00000 86 3S -0.05834 -0.00513 -0.00241 0.00000 -0.00143 87 3PX 0.00100 -0.00362 0.01167 0.00000 -0.00103 88 3PY 0.02178 0.01235 -0.00002 0.00000 0.00273 89 3PZ 0.00000 0.00000 0.00000 0.02122 0.00000 90 4XX 0.00019 -0.00067 -0.00012 0.00000 0.00000 91 4YY 0.00265 0.00161 0.00030 0.00000 0.00023 92 4ZZ -0.00003 -0.00009 0.00006 0.00000 -0.00001 93 4XY 0.00048 -0.00002 0.00009 0.00000 -0.00009 94 4XZ 0.00000 0.00000 0.00000 0.00016 0.00000 95 4YZ 0.00000 0.00000 0.00000 0.00064 0.00000 41 42 43 44 45 41 4YY 0.00334 42 4ZZ -0.00048 0.00182 43 4XY 0.00000 0.00000 0.00360 44 4XZ 0.00000 0.00000 0.00000 0.00278 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00142 46 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 48 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 53 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 6 H 1S -0.00140 0.00171 0.00000 0.00434 0.00000 57 2S -0.00273 0.00201 0.00000 0.00133 0.00000 58 3PX 0.00000 -0.00008 0.00000 0.00002 0.00000 59 3PY 0.00000 0.00000 -0.00006 0.00000 0.00003 60 3PZ -0.00005 0.00002 0.00000 0.00005 0.00000 61 7 H 1S -0.00140 0.00172 0.00000 0.00433 0.00000 62 2S -0.00273 0.00202 0.00000 0.00133 0.00000 63 3PX 0.00000 -0.00008 0.00000 0.00002 0.00000 64 3PY 0.00000 0.00000 -0.00006 0.00000 0.00003 65 3PZ -0.00005 0.00002 0.00000 0.00005 0.00000 66 8 O 1S -0.00008 0.00000 -0.00009 0.00000 0.00000 67 2S 0.00197 -0.00019 0.00196 0.00000 0.00000 68 2PX 0.00285 -0.00025 0.00084 0.00000 0.00000 69 2PY -0.00043 -0.00032 0.00465 0.00000 0.00000 70 2PZ 0.00000 0.00000 0.00000 0.00128 0.00151 71 3S 0.00607 -0.00152 0.00158 0.00000 0.00000 72 3PX 0.00387 -0.00125 0.00001 0.00000 0.00000 73 3PY -0.00068 -0.00186 0.00198 0.00000 0.00000 74 3PZ 0.00000 0.00000 0.00000 0.00241 0.00262 75 4XX -0.00020 0.00004 0.00000 0.00000 0.00000 76 4YY -0.00004 -0.00009 0.00032 0.00000 0.00000 77 4ZZ -0.00002 0.00002 -0.00005 0.00000 0.00000 78 4XY 0.00020 -0.00004 0.00002 0.00000 0.00000 79 4XZ 0.00000 0.00000 0.00000 -0.00004 -0.00006 80 4YZ 0.00000 0.00000 0.00000 0.00011 0.00015 81 9 O 1S -0.00008 0.00000 -0.00009 0.00000 0.00000 82 2S 0.00197 -0.00019 0.00196 0.00000 0.00000 83 2PX 0.00285 -0.00025 0.00084 0.00000 0.00000 84 2PY -0.00043 -0.00032 0.00465 0.00000 0.00000 85 2PZ 0.00000 0.00000 0.00000 0.00128 0.00151 86 3S 0.00607 -0.00152 0.00158 0.00000 0.00000 87 3PX 0.00387 -0.00125 0.00001 0.00000 0.00000 88 3PY -0.00068 -0.00186 0.00198 0.00000 0.00000 89 3PZ 0.00000 0.00000 0.00000 0.00241 0.00263 90 4XX -0.00020 0.00004 0.00000 0.00000 0.00000 91 4YY -0.00004 -0.00009 0.00032 0.00000 0.00000 92 4ZZ -0.00002 0.00002 -0.00005 0.00000 0.00000 93 4XY 0.00020 -0.00004 0.00002 0.00000 0.00000 94 4XZ 0.00000 0.00000 0.00000 -0.00004 -0.00006 95 4YZ 0.00000 0.00000 0.00000 0.00011 0.00015 46 47 48 49 50 46 4 H 1S 0.21829 47 2S 0.10510 0.13007 48 3PX 0.00000 0.00000 0.00038 49 3PY 0.00000 0.00000 0.00000 0.00031 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00027 51 5 H 1S 0.00000 0.00002 0.00000 0.00000 0.00000 52 2S 0.00002 0.00087 0.00000 -0.00002 0.00000 53 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 3PY 0.00000 -0.00002 0.00000 0.00000 0.00000 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 2S 0.00000 -0.00016 0.00000 0.00000 0.00000 58 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00016 0.00000 0.00000 0.00000 63 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 8 O 1S 0.00000 0.00017 0.00000 0.00000 0.00000 67 2S -0.00006 -0.00259 0.00000 0.00000 0.00000 68 2PX -0.00014 -0.00347 0.00001 0.00000 0.00000 69 2PY -0.00001 -0.00015 0.00000 0.00000 0.00000 70 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 3S -0.00253 -0.01409 0.00001 0.00000 0.00000 72 3PX -0.00214 -0.00910 0.00027 -0.00002 0.00000 73 3PY -0.00015 -0.00042 -0.00001 -0.00003 0.00000 74 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 75 4XX 0.00012 0.00042 0.00001 0.00000 0.00000 76 4YY 0.00000 0.00011 0.00000 0.00000 0.00000 77 4ZZ 0.00000 0.00010 0.00000 0.00000 0.00000 78 4XY 0.00001 0.00007 0.00000 0.00000 0.00000 79 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 82 2S 0.00000 0.00003 0.00000 0.00000 0.00000 83 2PX 0.00000 0.00011 0.00000 0.00000 0.00000 84 2PY 0.00000 0.00016 0.00000 0.00000 0.00000 85 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 3S 0.00001 0.00006 0.00000 0.00000 0.00000 87 3PX 0.00003 0.00092 0.00000 0.00000 0.00000 88 3PY 0.00003 0.00141 0.00000 0.00000 0.00000 89 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 91 4YY 0.00000 0.00002 0.00000 0.00000 0.00000 92 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 94 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 5 H 1S 0.21829 52 2S 0.10510 0.13007 53 3PX 0.00000 0.00000 0.00038 54 3PY 0.00000 0.00000 0.00000 0.00031 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00027 56 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 2S 0.00000 -0.00016 0.00000 0.00000 0.00000 58 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00016 0.00000 0.00000 0.00000 63 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 8 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 67 2S 0.00000 0.00003 0.00000 0.00000 0.00000 68 2PX 0.00000 0.00011 0.00000 0.00000 0.00000 69 2PY 0.00000 0.00016 0.00000 0.00000 0.00000 70 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 3S 0.00001 0.00006 0.00000 0.00000 0.00000 72 3PX 0.00003 0.00092 0.00000 0.00000 0.00000 73 3PY 0.00003 0.00141 0.00000 0.00000 0.00000 74 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 76 4YY 0.00000 0.00002 0.00000 0.00000 0.00000 77 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 79 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 9 O 1S 0.00000 0.00017 0.00000 0.00000 0.00000 82 2S -0.00006 -0.00259 0.00000 0.00000 0.00000 83 2PX -0.00014 -0.00347 0.00001 0.00000 0.00000 84 2PY -0.00001 -0.00015 0.00000 0.00000 0.00000 85 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 3S -0.00253 -0.01409 0.00001 0.00000 0.00000 87 3PX -0.00214 -0.00910 0.00027 -0.00002 0.00000 88 3PY -0.00015 -0.00042 -0.00001 -0.00003 0.00000 89 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 90 4XX 0.00012 0.00042 0.00001 0.00000 0.00000 91 4YY 0.00000 0.00011 0.00000 0.00000 0.00000 92 4ZZ 0.00000 0.00010 0.00000 0.00000 0.00000 93 4XY 0.00001 0.00007 0.00000 0.00000 0.00000 94 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 6 H 1S 0.22772 57 2S 0.12463 0.19257 58 3PX 0.00000 0.00000 0.00022 59 3PY 0.00000 0.00000 0.00000 0.00006 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00038 61 7 H 1S -0.00071 -0.01248 0.00000 0.00000 0.00007 62 2S -0.01248 -0.04936 0.00000 0.00000 0.00009 63 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 3PZ 0.00007 0.00009 0.00000 0.00000 0.00001 66 8 O 1S 0.00000 0.00004 0.00000 0.00000 0.00000 67 2S -0.00005 -0.00071 0.00000 0.00000 0.00000 68 2PX -0.00009 -0.00152 0.00000 0.00000 0.00000 69 2PY -0.00003 -0.00110 0.00000 0.00000 0.00000 70 2PZ -0.00013 -0.00395 0.00000 0.00000 0.00000 71 3S -0.00172 -0.00326 0.00002 0.00001 -0.00002 72 3PX -0.00166 -0.00440 0.00005 0.00006 0.00000 73 3PY -0.00052 -0.00337 0.00008 0.00004 0.00000 74 3PZ -0.00330 -0.01692 -0.00001 0.00005 0.00000 75 4XX 0.00004 0.00034 0.00000 0.00000 0.00000 76 4YY 0.00000 -0.00025 0.00000 0.00000 0.00000 77 4ZZ 0.00000 0.00004 0.00000 0.00000 0.00000 78 4XY 0.00002 -0.00002 0.00000 0.00000 0.00000 79 4XZ 0.00005 0.00018 0.00000 0.00000 0.00000 80 4YZ 0.00001 -0.00006 0.00000 0.00000 0.00000 81 9 O 1S 0.00000 0.00004 0.00000 0.00000 0.00000 82 2S -0.00005 -0.00071 0.00000 0.00000 0.00000 83 2PX -0.00009 -0.00152 0.00000 0.00000 0.00000 84 2PY -0.00003 -0.00110 0.00000 0.00000 0.00000 85 2PZ -0.00013 -0.00395 0.00000 0.00000 0.00000 86 3S -0.00172 -0.00326 0.00002 0.00001 -0.00002 87 3PX -0.00166 -0.00440 0.00005 0.00006 0.00000 88 3PY -0.00052 -0.00337 0.00008 0.00004 0.00000 89 3PZ -0.00330 -0.01692 -0.00001 0.00005 0.00000 90 4XX 0.00004 0.00034 0.00000 0.00000 0.00000 91 4YY 0.00000 -0.00025 0.00000 0.00000 0.00000 92 4ZZ 0.00000 0.00004 0.00000 0.00000 0.00000 93 4XY 0.00002 -0.00002 0.00000 0.00000 0.00000 94 4XZ 0.00005 0.00018 0.00000 0.00000 0.00000 95 4YZ 0.00001 -0.00006 0.00000 0.00000 0.00000 61 62 63 64 65 61 7 H 1S 0.22772 62 2S 0.12465 0.19267 63 3PX 0.00000 0.00000 0.00022 64 3PY 0.00000 0.00000 0.00000 0.00006 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.00038 66 8 O 1S 0.00000 0.00004 0.00000 0.00000 0.00000 67 2S -0.00005 -0.00071 0.00000 0.00000 0.00000 68 2PX -0.00009 -0.00152 0.00000 0.00000 0.00000 69 2PY -0.00003 -0.00110 0.00000 0.00000 0.00000 70 2PZ -0.00013 -0.00396 0.00000 0.00000 0.00000 71 3S -0.00172 -0.00326 0.00002 0.00001 -0.00002 72 3PX -0.00166 -0.00440 0.00005 0.00006 0.00000 73 3PY -0.00052 -0.00337 0.00008 0.00004 0.00000 74 3PZ -0.00331 -0.01695 -0.00001 0.00005 0.00000 75 4XX 0.00004 0.00034 0.00000 0.00000 0.00000 76 4YY 0.00000 -0.00025 0.00000 0.00000 0.00000 77 4ZZ 0.00000 0.00004 0.00000 0.00000 0.00000 78 4XY 0.00002 -0.00002 0.00000 0.00000 0.00000 79 4XZ 0.00005 0.00018 0.00000 0.00000 0.00000 80 4YZ 0.00001 -0.00006 0.00000 0.00000 0.00000 81 9 O 1S 0.00000 0.00004 0.00000 0.00000 0.00000 82 2S -0.00005 -0.00071 0.00000 0.00000 0.00000 83 2PX -0.00009 -0.00152 0.00000 0.00000 0.00000 84 2PY -0.00003 -0.00110 0.00000 0.00000 0.00000 85 2PZ -0.00013 -0.00396 0.00000 0.00000 0.00000 86 3S -0.00172 -0.00326 0.00002 0.00001 -0.00002 87 3PX -0.00166 -0.00440 0.00005 0.00006 0.00000 88 3PY -0.00052 -0.00337 0.00008 0.00004 0.00000 89 3PZ -0.00331 -0.01695 -0.00001 0.00005 0.00000 90 4XX 0.00004 0.00034 0.00000 0.00000 0.00000 91 4YY 0.00000 -0.00025 0.00000 0.00000 0.00000 92 4ZZ 0.00000 0.00004 0.00000 0.00000 0.00000 93 4XY 0.00002 -0.00002 0.00000 0.00000 0.00000 94 4XZ 0.00005 0.00018 0.00000 0.00000 0.00000 95 4YZ 0.00001 -0.00006 0.00000 0.00000 0.00000 66 67 68 69 70 66 8 O 1S 2.07554 67 2S -0.04162 0.50517 68 2PX 0.00000 0.00000 0.53700 69 2PY 0.00000 0.00000 0.00000 0.65987 70 2PZ 0.00000 0.00000 0.00000 0.00000 0.83114 71 3S -0.04065 0.45007 0.00000 0.00000 0.00000 72 3PX 0.00000 0.00000 0.14065 0.00000 0.00000 73 3PY 0.00000 0.00000 0.00000 0.21123 0.00000 74 3PZ 0.00000 0.00000 0.00000 0.00000 0.29913 75 4XX -0.00060 0.00164 0.00000 0.00000 0.00000 76 4YY -0.00043 -0.00442 0.00000 0.00000 0.00000 77 4ZZ -0.00038 -0.00599 0.00000 0.00000 0.00000 78 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 79 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 82 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 83 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 2PY 0.00000 -0.00001 0.00000 -0.00008 0.00000 85 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 3S -0.00001 0.00035 0.00000 -0.00108 0.00000 87 3PX 0.00000 0.00000 -0.00002 0.00000 0.00000 88 3PY 0.00002 -0.00054 0.00000 -0.00599 0.00000 89 3PZ 0.00000 0.00000 0.00000 0.00000 0.00038 90 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 91 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 92 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 94 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 71 3S 0.72908 72 3PX 0.00000 0.14880 73 3PY 0.00000 0.00000 0.27013 74 3PZ 0.00000 0.00000 0.00000 0.43284 75 4XX 0.00160 0.00000 0.00000 0.00000 0.00094 76 4YY -0.01148 0.00000 0.00000 0.00000 -0.00015 77 4ZZ -0.00773 0.00000 0.00000 0.00000 0.00003 78 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 79 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 9 O 1S -0.00001 0.00000 0.00002 0.00000 0.00000 82 2S 0.00035 0.00000 -0.00054 0.00000 0.00000 83 2PX 0.00000 -0.00002 0.00000 0.00000 0.00000 84 2PY -0.00108 0.00000 -0.00599 0.00000 0.00000 85 2PZ 0.00000 0.00000 0.00000 0.00038 0.00000 86 3S 0.00594 0.00000 -0.00514 0.00000 -0.00001 87 3PX 0.00000 0.00013 0.00000 0.00000 0.00000 88 3PY -0.00514 0.00000 -0.02464 0.00000 -0.00014 89 3PZ 0.00000 0.00000 0.00000 0.00357 0.00000 90 4XX -0.00001 0.00000 -0.00014 0.00000 0.00000 91 4YY -0.00026 0.00000 0.00005 0.00000 0.00000 92 4ZZ 0.00001 0.00000 0.00003 0.00000 0.00000 93 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 94 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 4YZ 0.00000 0.00000 0.00000 0.00001 0.00000 76 77 78 79 80 76 4YY 0.00290 77 4ZZ -0.00010 0.00060 78 4XY 0.00000 0.00000 0.00167 79 4XZ 0.00000 0.00000 0.00000 0.00058 80 4YZ 0.00000 0.00000 0.00000 0.00000 0.00150 81 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 82 2S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 85 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 3S -0.00026 0.00001 0.00000 0.00000 0.00000 87 3PX 0.00000 0.00000 -0.00001 0.00000 0.00000 88 3PY 0.00005 0.00003 0.00000 0.00000 0.00000 89 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 90 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 91 4YY 0.00003 0.00000 0.00000 0.00000 0.00000 92 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 94 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 81 9 O 1S 2.07554 82 2S -0.04162 0.50517 83 2PX 0.00000 0.00000 0.53700 84 2PY 0.00000 0.00000 0.00000 0.65986 85 2PZ 0.00000 0.00000 0.00000 0.00000 0.83115 86 3S -0.04065 0.45006 0.00000 0.00000 0.00000 87 3PX 0.00000 0.00000 0.14066 0.00000 0.00000 88 3PY 0.00000 0.00000 0.00000 0.21123 0.00000 89 3PZ 0.00000 0.00000 0.00000 0.00000 0.29913 90 4XX -0.00060 0.00164 0.00000 0.00000 0.00000 91 4YY -0.00043 -0.00442 0.00000 0.00000 0.00000 92 4ZZ -0.00038 -0.00599 0.00000 0.00000 0.00000 93 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 94 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 87 88 89 90 86 3S 0.72907 87 3PX 0.00000 0.14881 88 3PY 0.00000 0.00000 0.27012 89 3PZ 0.00000 0.00000 0.00000 0.43284 90 4XX 0.00160 0.00000 0.00000 0.00000 0.00094 91 4YY -0.01148 0.00000 0.00000 0.00000 -0.00015 92 4ZZ -0.00773 0.00000 0.00000 0.00000 0.00003 93 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 94 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 92 93 94 95 91 4YY 0.00290 92 4ZZ -0.00010 0.00060 93 4XY 0.00000 0.00000 0.00167 94 4XZ 0.00000 0.00000 0.00000 0.00058 95 4YZ 0.00000 0.00000 0.00000 0.00000 0.00150 Gross orbital populations: 1 1 1 C 1S 1.99170 2 2S 0.70981 3 2PX 0.62094 4 2PY 0.76862 5 2PZ 0.64591 6 3S 0.43279 7 3PX 0.10438 8 3PY 0.15416 9 3PZ 0.44034 10 4XX 0.00667 11 4YY 0.00214 12 4ZZ -0.02641 13 4XY 0.01919 14 4XZ 0.00905 15 4YZ 0.00936 16 2 C 1S 1.99170 17 2S 0.70981 18 2PX 0.62091 19 2PY 0.76862 20 2PZ 0.64592 21 3S 0.43280 22 3PX 0.10438 23 3PY 0.15417 24 3PZ 0.44035 25 4XX 0.00667 26 4YY 0.00214 27 4ZZ -0.02641 28 4XY 0.01919 29 4XZ 0.00905 30 4YZ 0.00936 31 3 C 1S 1.99196 32 2S 0.71766 33 2PX 0.66152 34 2PY 0.52826 35 2PZ 0.78177 36 3S 0.42833 37 3PX 0.15969 38 3PY 0.09079 39 3PZ 0.28696 40 4XX -0.00348 41 4YY 0.00314 42 4ZZ -0.00886 43 4XY 0.02556 44 4XZ 0.02153 45 4YZ 0.01012 46 4 H 1S 0.53262 47 2S 0.33255 48 3PX 0.00551 49 3PY 0.00465 50 3PZ 0.00336 51 5 H 1S 0.53262 52 2S 0.33255 53 3PX 0.00551 54 3PY 0.00465 55 3PZ 0.00336 56 6 H 1S 0.54473 57 2S 0.33749 58 3PX 0.00365 59 3PY 0.00109 60 3PZ 0.00608 61 7 H 1S 0.54473 62 2S 0.33753 63 3PX 0.00365 64 3PY 0.00109 65 3PZ 0.00609 66 8 O 1S 1.99238 67 2S 0.90053 68 2PX 0.81572 69 2PY 0.95698 70 2PZ 1.13805 71 3S 1.00905 72 3PX 0.40793 73 3PY 0.56328 74 3PZ 0.69439 75 4XX 0.00993 76 4YY -0.00046 77 4ZZ -0.01523 78 4XY 0.01106 79 4XZ 0.00469 80 4YZ 0.00381 81 9 O 1S 1.99238 82 2S 0.90053 83 2PX 0.81572 84 2PY 0.95697 85 2PZ 1.13805 86 3S 1.00904 87 3PX 0.40794 88 3PY 0.56326 89 3PZ 0.69439 90 4XX 0.00993 91 4YY -0.00046 92 4ZZ -0.01523 93 4XY 0.01106 94 4XZ 0.00469 95 4YZ 0.00381 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.754415 0.635102 -0.058644 0.384050 -0.040611 0.005073 2 C 0.635102 4.754431 -0.058644 -0.040612 0.384049 0.005073 3 C -0.058644 -0.058644 4.529843 0.006078 0.006078 0.371827 4 H 0.384050 -0.040612 0.006078 0.559508 0.000866 -0.000168 5 H -0.040611 0.384049 0.006078 0.000866 0.559506 -0.000168 6 H 0.005073 0.005073 0.371827 -0.000168 -0.000168 0.670216 7 H 0.005078 0.005078 0.371791 -0.000168 -0.000168 -0.074727 8 O 0.250275 -0.046081 0.263306 -0.033621 0.002767 -0.042043 9 O -0.046080 0.250271 0.263316 0.002767 -0.033621 -0.042044 7 8 9 1 C 0.005078 0.250275 -0.046080 2 C 0.005078 -0.046081 0.250271 3 C 0.371791 0.263306 0.263316 4 H -0.000168 -0.033621 0.002767 5 H -0.000168 0.002767 -0.033621 6 H -0.074727 -0.042043 -0.042044 7 H 0.670359 -0.042081 -0.042082 8 O -0.042081 8.179333 -0.039751 9 O -0.042082 -0.039751 8.179326 Mulliken charges: 1 1 C 0.111343 2 C 0.111334 3 C 0.305049 4 H 0.121300 5 H 0.121301 6 H 0.106960 7 H 0.106921 8 O -0.492105 9 O -0.492103 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.232643 2 C 0.232635 3 C 0.518930 8 O -0.492105 9 O -0.492103 APT charges: 1 1 C 0.239303 2 C 0.239278 3 C 0.771589 4 H 0.084096 5 H 0.084100 6 H -0.078808 7 H -0.078902 8 O -0.630328 9 O -0.630330 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.323400 2 C 0.323378 3 C 0.613880 8 O -0.630328 9 O -0.630330 Electronic spatial extent (au): = 298.1471 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5762 Y= 0.0000 Z= 0.0006 Tot= 0.5762 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.1066 YY= -30.9505 ZZ= -29.4147 XY= -0.0003 XZ= -0.0004 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7173 YY= -3.1265 ZZ= -1.5908 XY= -0.0003 XZ= -0.0004 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.6166 YYY= 0.0008 ZZZ= -0.0018 XYY= -6.2964 XXY= -0.0006 XXZ= -0.0007 XZZ= 3.4796 YZZ= -0.0002 YYZ= 0.0008 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -167.7372 YYYY= -156.1530 ZZZZ= -33.6899 XXXY= 0.0008 XXXZ= -0.0037 YYYX= -0.0010 YYYZ= -0.0002 ZZZX= 0.0025 ZZZY= 0.0003 XXYY= -47.3125 XXZZ= -36.7334 YYZZ= -32.2556 XXYZ= -0.0006 YYXZ= 0.0003 ZZXY= 0.0001 N-N= 1.773300030315D+02 E-N=-9.796852370000D+02 KE= 2.647849821147D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.177039 29.026862 2 O -19.177035 29.027098 3 O -10.293971 15.889267 4 O -10.234478 15.874035 5 O -10.233568 15.888195 6 O -1.107623 2.297993 7 O -1.013719 2.788410 8 O -0.770186 1.770657 9 O -0.649588 1.926072 10 O -0.614152 1.773709 11 O -0.538017 1.342100 12 O -0.501131 1.254199 13 O -0.450923 1.612832 14 O -0.443224 1.787630 15 O -0.388659 2.020061 16 O -0.357481 2.535099 17 O -0.353543 1.347315 18 O -0.347568 2.235869 19 O -0.192208 1.995091 20 V 0.041101 1.660194 21 V 0.111241 1.848050 22 V 0.118613 1.004027 23 V 0.129672 1.383553 24 V 0.142876 1.876253 25 V 0.166067 1.411984 26 V 0.166897 1.107456 27 V 0.189389 2.551030 28 V 0.326131 1.725907 29 V 0.391100 2.434978 30 V 0.482426 1.792226 31 V 0.517631 1.927644 32 V 0.525255 2.569811 33 V 0.545870 2.658739 34 V 0.582816 1.856796 35 V 0.603555 2.577525 36 V 0.622422 2.157601 37 V 0.664720 2.018603 38 V 0.725201 2.052429 39 V 0.797187 2.422990 40 V 0.802021 2.608019 41 V 0.816679 2.714345 42 V 0.851116 2.317907 43 V 0.888346 2.599454 44 V 0.950954 3.461295 45 V 0.998538 2.438662 46 V 1.027839 2.427858 47 V 1.054068 2.678927 48 V 1.063073 3.195108 49 V 1.120009 2.691814 50 V 1.209419 2.635364 51 V 1.325605 2.466444 52 V 1.339908 3.224409 53 V 1.351426 2.479411 54 V 1.406249 2.521685 55 V 1.504175 2.828189 56 V 1.535718 2.610880 57 V 1.685904 2.856402 58 V 1.697162 2.715323 59 V 1.825850 3.062528 60 V 1.864551 3.505739 61 V 1.876325 3.381216 62 V 1.883827 3.074820 63 V 1.918152 2.934481 64 V 1.924930 3.710728 65 V 1.941371 3.505450 66 V 2.045736 3.116860 67 V 2.058127 3.112301 68 V 2.080834 3.347850 69 V 2.081639 3.555902 70 V 2.244735 3.386040 71 V 2.383033 3.344439 72 V 2.386792 3.810496 73 V 2.440219 3.949579 74 V 2.463567 3.655741 75 V 2.478731 3.658653 76 V 2.527783 4.099196 77 V 2.531688 3.637429 78 V 2.620442 4.305039 79 V 2.694383 3.795860 80 V 2.726912 4.119390 81 V 2.741044 4.317695 82 V 2.815417 3.988364 83 V 2.819937 4.395822 84 V 2.943203 4.255731 85 V 2.996833 4.859091 86 V 3.147522 4.903949 87 V 3.231810 4.972662 88 V 3.259741 5.263477 89 V 3.396088 5.053869 90 V 3.717943 6.251566 91 V 3.947516 10.542614 92 V 4.062779 10.954488 93 V 4.251400 10.319076 94 V 4.438044 9.862979 95 V 4.608416 9.312812 Total kinetic energy from orbitals= 2.647849821147D+02 Exact polarizability: 40.727 0.000 37.916 0.000 -0.001 22.186 Approx polarizability: 52.365 0.000 69.606 -0.001 -0.001 30.545 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 --- -110.1608 -15.1652 -1.1078 -0.0008 -0.0004 0.0008 Low frequencies --- 9.9553 515.0207 714.6058 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 5.2619623 3.9507970 24.1817714 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 -- -110.1461 515.0206 714.6058 Red. masses -- 2.7283 4.5282 1.1935 Frc consts -- 0.0195 0.7077 0.3591 IR Inten -- 9.4207 0.0000 53.8818 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.10 0.00 0.00 0.34 0.00 0.00 0.09 2 6 0.00 0.00 0.10 0.00 0.00 -0.34 0.00 0.00 0.09 3 6 0.00 0.00 0.19 0.00 0.00 0.00 0.00 0.00 -0.02 4 1 0.00 0.00 0.20 0.00 0.00 0.59 0.00 0.00 -0.70 5 1 0.00 0.00 0.20 0.00 0.00 -0.59 0.00 0.00 -0.70 6 1 0.40 0.00 0.48 0.00 0.08 0.00 0.02 0.00 -0.01 7 1 -0.40 0.00 0.48 0.00 -0.08 0.00 -0.02 0.00 -0.01 8 8 0.00 0.00 -0.19 0.00 0.00 -0.19 0.00 0.00 -0.02 9 8 0.00 0.00 -0.19 0.00 0.00 0.19 0.00 0.00 -0.02 4 5 6 A A A Frequencies -- 725.6635 785.5149 887.6050 Red. masses -- 8.0811 1.2627 9.0771 Frc consts -- 2.5072 0.4591 4.2134 IR Inten -- 3.8661 0.0000 8.5141 Atom AN X Y Z X Y Z X Y Z 1 6 -0.17 0.02 0.00 0.00 0.00 -0.11 0.22 0.34 0.00 2 6 -0.17 -0.02 0.00 0.00 0.00 0.11 -0.22 0.34 0.00 3 6 0.21 0.00 0.00 0.00 0.00 0.00 0.00 -0.33 0.00 4 1 0.18 -0.35 0.00 0.00 0.00 0.70 0.29 0.30 0.00 5 1 0.18 0.35 0.00 0.00 0.00 -0.70 -0.29 0.30 0.00 6 1 0.31 0.00 0.02 0.00 0.01 0.00 0.00 0.04 0.00 7 1 0.31 0.00 -0.02 0.00 -0.01 0.00 0.00 0.04 0.00 8 8 0.02 0.45 0.00 0.00 0.00 -0.01 0.29 -0.15 0.00 9 8 0.01 -0.45 0.00 0.00 0.00 0.01 -0.29 -0.15 0.00 7 8 9 A A A Frequencies -- 941.8418 1013.0289 1017.2153 Red. masses -- 3.4083 5.4332 5.6867 Frc consts -- 1.7813 3.2851 3.4669 IR Inten -- 105.3229 12.3554 9.1109 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.05 0.00 0.34 0.04 0.00 -0.24 -0.01 0.00 2 6 0.06 0.05 0.00 -0.35 0.04 0.00 -0.23 0.01 0.00 3 6 0.00 0.31 0.00 0.00 0.19 0.00 0.49 0.00 0.00 4 1 -0.34 0.36 0.00 0.49 -0.13 0.00 -0.29 0.03 0.00 5 1 0.34 0.36 0.00 -0.49 -0.13 0.00 -0.29 -0.02 0.00 6 1 0.00 0.40 0.00 0.00 -0.24 0.00 0.46 0.00 -0.01 7 1 0.00 0.40 0.00 0.00 -0.24 0.00 0.46 0.00 0.01 8 8 0.02 -0.20 0.00 -0.20 -0.08 0.00 -0.02 -0.16 0.00 9 8 -0.02 -0.20 0.00 0.20 -0.07 0.00 -0.02 0.16 0.00 10 11 12 A A A Frequencies -- 1127.6829 1147.7493 1198.0212 Red. masses -- 1.6878 1.4932 1.0374 Frc consts -- 1.2646 1.1589 0.8772 IR Inten -- 34.3516 10.4034 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.01 2 6 0.10 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 3 6 0.08 0.00 0.00 0.00 0.00 0.19 0.00 0.00 0.00 4 1 -0.36 0.58 0.00 0.00 0.00 -0.02 0.00 0.00 0.01 5 1 -0.36 -0.58 0.00 0.00 0.00 -0.02 0.00 0.00 -0.01 6 1 0.07 0.00 -0.01 -0.65 0.00 -0.25 0.00 0.71 0.00 7 1 0.07 0.00 0.01 0.65 0.00 -0.25 0.00 -0.71 0.00 8 8 -0.09 0.05 0.00 0.00 0.00 -0.06 0.00 0.00 0.03 9 8 -0.09 -0.05 0.00 0.00 0.00 -0.06 0.00 0.00 -0.03 13 14 15 A A A Frequencies -- 1211.7736 1309.9995 1464.3034 Red. masses -- 2.4928 1.2750 1.3772 Frc consts -- 2.1567 1.2891 1.7398 IR Inten -- 184.1487 1.9179 8.3427 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.01 0.00 -0.08 0.06 0.00 0.06 -0.04 0.00 2 6 0.12 0.01 0.00 0.08 0.06 0.00 -0.06 -0.04 0.00 3 6 0.13 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 4 1 0.51 -0.42 0.00 0.41 -0.47 0.00 -0.12 0.17 0.00 5 1 0.51 0.42 0.00 -0.41 -0.47 0.00 0.12 0.17 0.00 6 1 0.08 0.00 -0.02 0.00 0.31 0.00 0.00 0.66 0.00 7 1 0.08 0.00 0.02 0.00 0.31 0.00 0.00 0.66 0.00 8 8 -0.18 -0.02 0.00 -0.02 -0.03 0.00 -0.05 0.02 0.00 9 8 -0.18 0.02 0.00 0.02 -0.03 0.00 0.05 0.02 0.00 16 17 18 A A A Frequencies -- 1566.8195 1710.5216 2999.6926 Red. masses -- 1.1000 5.9089 1.0534 Frc consts -- 1.5910 10.1862 5.5846 IR Inten -- 8.7827 34.1675 104.4931 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.07 0.46 0.00 0.00 0.00 0.00 2 6 0.01 0.00 0.00 -0.07 -0.46 0.00 0.00 0.00 0.00 3 6 -0.09 0.00 0.00 -0.03 0.00 0.00 0.06 0.00 0.00 4 1 0.01 0.00 0.00 0.52 -0.04 0.00 -0.01 0.00 0.00 5 1 0.01 0.00 0.00 0.52 0.04 0.00 -0.01 0.00 0.00 6 1 0.56 0.00 0.42 -0.03 0.00 0.01 -0.38 0.00 0.59 7 1 0.56 0.00 -0.42 -0.03 0.00 -0.01 -0.38 0.00 -0.60 8 8 -0.01 -0.01 0.00 0.03 -0.04 0.00 0.00 0.00 0.00 9 8 -0.01 0.01 0.00 0.03 0.04 0.00 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 3037.6068 3295.4350 3321.4316 Red. masses -- 1.1191 1.0882 1.1134 Frc consts -- 6.0837 6.9631 7.2372 IR Inten -- 79.9281 2.4092 1.0443 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 -0.04 0.00 -0.05 -0.05 0.00 2 6 0.00 0.00 0.00 0.04 -0.04 0.00 -0.05 0.05 0.00 3 6 0.00 0.00 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.52 0.47 0.00 0.51 0.48 0.00 5 1 0.00 0.00 0.00 -0.52 0.47 0.00 0.52 -0.48 0.00 6 1 -0.40 0.00 0.58 0.00 0.00 0.00 0.00 0.00 0.01 7 1 0.40 0.00 0.58 0.00 0.00 0.00 0.00 0.00 -0.01 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - 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 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Molecular mass: 72.02113 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 202.98825 210.49728 401.78522 X 0.00017 1.00000 0.00004 Y 1.00000 -0.00017 0.00000 Z 0.00000 -0.00004 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.42669 0.41147 0.21557 Rotational constants (GHZ): 8.89087 8.57370 4.49181 1 imaginary frequencies ignored. Zero-point vibrational energy 179389.2 (Joules/Mol) 42.87505 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 741.00 1028.16 1044.07 1130.18 1277.06 (Kelvin) 1355.10 1457.52 1463.54 1622.48 1651.35 1723.68 1743.47 1884.79 2106.80 2254.30 2461.06 4315.88 4370.43 4741.39 4778.79 Zero-point correction= 0.068326 (Hartree/Particle) Thermal correction to Energy= 0.071934 Thermal correction to Enthalpy= 0.072878 Thermal correction to Gibbs Free Energy= 0.041907 Sum of electronic and zero-point Energies= -267.047780 Sum of electronic and thermal Energies= -267.044172 Sum of electronic and thermal Enthalpies= -267.043228 Sum of electronic and thermal Free Energies= -267.074199 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 45.139 12.345 65.184 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.740 Rotational 0.889 2.981 24.355 Vibrational 43.362 6.384 2.090 Vibration 1 0.870 1.217 0.622 Q Log10(Q) Ln(Q) Total Bot 0.529821D-19 -19.275871 -44.384333 Total V=0 0.141814D+13 12.151720 27.980370 Vib (Bot) 0.470199D-31 -31.327718 -72.134737 Vib (Bot) 1 0.314841D+00 -0.501909 -1.155688 Vib (V=0) 0.125856D+01 0.099873 0.229966 Vib (V=0) 1 0.109087D+01 0.037772 0.086974 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.240240D+08 7.380645 16.994563 Rotational 0.469032D+05 4.671202 10.755840 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000091585 -0.000043991 -0.000001969 2 6 -0.000080558 0.000047392 0.000003498 3 6 0.000658973 -0.000007111 -0.000001861 4 1 -0.000019804 0.000049676 -0.000002047 5 1 -0.000021203 -0.000050415 0.000002416 6 1 -0.000043350 -0.000001114 -0.000036553 7 1 -0.000044816 0.000001607 0.000038677 8 8 -0.000172986 0.000165982 0.000002109 9 8 -0.000184672 -0.000162027 -0.000004270 ------------------------------------------------------------------- Cartesian Forces: Max 0.000658973 RMS 0.000147047 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000352289 RMS 0.000098151 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 --- -0.00138 0.01149 0.02178 0.03453 0.08378 Eigenvalues --- 0.09195 0.10343 0.10440 0.11435 0.12057 Eigenvalues --- 0.20473 0.26042 0.26527 0.29554 0.31588 Eigenvalues --- 0.34191 0.38153 0.38380 0.39210 0.42869 Eigenvalues --- 0.59224 Eigenvalue 1 is -1.38D-03 should be greater than 0.000000 Eigenvector: D13 D10 D12 D9 D14 1 -0.36928 0.36928 -0.36924 0.36923 -0.36916 D11 D7 D5 D8 D6 1 0.36915 0.23245 -0.23243 0.18197 -0.18196 Angle between quadratic step and forces= 43.36 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00040286 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51054 -0.00012 0.00000 -0.00012 -0.00012 2.51042 R2 2.03644 -0.00002 0.00000 -0.00006 -0.00006 2.03638 R3 2.62209 0.00006 0.00000 -0.00004 -0.00004 2.62205 R4 2.03644 -0.00002 0.00000 -0.00005 -0.00005 2.03638 R5 2.62212 0.00006 0.00000 -0.00008 -0.00008 2.62205 R6 2.07752 0.00001 0.00000 -0.00008 -0.00008 2.07744 R7 2.07756 0.00001 0.00000 -0.00004 -0.00004 2.07751 R8 2.70449 0.00012 0.00000 0.00042 0.00042 2.70491 R9 2.70444 0.00013 0.00000 0.00047 0.00047 2.70491 A1 2.31057 -0.00002 0.00000 -0.00021 -0.00021 2.31036 A2 1.93379 -0.00006 0.00000 -0.00020 -0.00020 1.93360 A3 2.03882 0.00008 0.00000 0.00040 0.00040 2.03923 A4 2.31060 -0.00002 0.00000 -0.00024 -0.00024 2.31036 A5 1.93378 -0.00006 0.00000 -0.00018 -0.00018 1.93360 A6 2.03881 0.00008 0.00000 0.00042 0.00042 2.03923 A7 1.92291 0.00005 0.00000 0.00099 0.00099 1.92390 A8 1.91440 0.00007 0.00000 0.00003 0.00003 1.91443 A9 1.91440 0.00008 0.00000 0.00002 0.00002 1.91443 A10 1.91439 0.00007 0.00000 0.00003 0.00003 1.91443 A11 1.91443 0.00007 0.00000 0.00000 0.00000 1.91443 A12 1.88287 -0.00035 0.00000 -0.00113 -0.00113 1.88175 A13 1.83716 0.00023 0.00000 0.00075 0.00075 1.83792 A14 1.83717 0.00023 0.00000 0.00074 0.00075 1.83792 D1 -0.00009 0.00000 0.00000 0.00009 0.00009 0.00000 D2 -3.14158 0.00000 0.00000 0.00016 0.00016 -3.14142 D3 3.14142 0.00000 0.00000 -0.00001 -0.00001 3.14142 D4 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D5 0.00039 0.00000 0.00000 0.00028 0.00028 0.00067 D6 -3.14127 0.00000 0.00000 0.00020 0.00020 -3.14107 D7 -0.00028 0.00000 0.00000 -0.00038 -0.00038 -0.00067 D8 3.14139 0.00000 0.00000 -0.00032 -0.00032 3.14107 D9 -2.08504 0.00008 0.00000 0.00012 0.00012 -2.08492 D10 2.08395 -0.00008 0.00000 -0.00115 -0.00115 2.08281 D11 -0.00055 0.00000 0.00000 -0.00050 -0.00050 -0.00106 D12 2.08500 -0.00008 0.00000 -0.00008 -0.00008 2.08492 D13 -2.08397 0.00008 0.00000 0.00117 0.00117 -2.08281 D14 0.00052 0.00000 0.00000 0.00054 0.00054 0.00106 Item Value Threshold Converged? Maximum Force 0.000352 0.000450 YES RMS Force 0.000098 0.000300 YES Maximum Displacement 0.001303 0.001800 YES RMS Displacement 0.000403 0.001200 YES Predicted change in Energy=-6.153837D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3285 -DE/DX = -0.0001 ! ! R2 R(1,4) 1.0776 -DE/DX = 0.0 ! ! R3 R(1,8) 1.3875 -DE/DX = 0.0001 ! ! R4 R(2,5) 1.0776 -DE/DX = 0.0 ! ! R5 R(2,9) 1.3876 -DE/DX = 0.0001 ! ! R6 R(3,6) 1.0994 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0994 -DE/DX = 0.0 ! ! R8 R(3,8) 1.4312 -DE/DX = 0.0001 ! ! R9 R(3,9) 1.4311 -DE/DX = 0.0001 ! ! A1 A(2,1,4) 132.3857 -DE/DX = 0.0 ! ! A2 A(2,1,8) 110.7983 -DE/DX = -0.0001 ! ! A3 A(4,1,8) 116.816 -DE/DX = 0.0001 ! ! A4 A(1,2,5) 132.3876 -DE/DX = 0.0 ! ! A5 A(1,2,9) 110.7972 -DE/DX = -0.0001 ! ! A6 A(5,2,9) 116.8152 -DE/DX = 0.0001 ! ! A7 A(6,3,7) 110.1745 -DE/DX = 0.0001 ! ! A8 A(6,3,8) 109.6869 -DE/DX = 0.0001 ! ! A9 A(6,3,9) 109.6873 -DE/DX = 0.0001 ! ! A10 A(7,3,8) 109.6867 -DE/DX = 0.0001 ! ! A11 A(7,3,9) 109.6886 -DE/DX = 0.0001 ! ! A12 A(8,3,9) 107.8808 -DE/DX = -0.0004 ! ! A13 A(1,8,3) 105.2617 -DE/DX = 0.0002 ! ! A14 A(2,9,3) 105.2621 -DE/DX = 0.0002 ! ! D1 D(4,1,2,5) -0.0051 -DE/DX = 0.0 ! ! D2 D(4,1,2,9) -179.9993 -DE/DX = 0.0 ! ! D3 D(8,1,2,5) 179.9904 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.0039 -DE/DX = 0.0 ! ! D5 D(2,1,8,3) 0.0223 -DE/DX = 0.0 ! ! D6 D(4,1,8,3) -179.9815 -DE/DX = 0.0 ! ! D7 D(1,2,9,3) -0.0163 -DE/DX = 0.0 ! ! D8 D(5,2,9,3) 179.9885 -DE/DX = 0.0 ! ! D9 D(6,3,8,1) -119.4639 -DE/DX = 0.0001 ! ! D10 D(7,3,8,1) 119.4018 -DE/DX = -0.0001 ! ! D11 D(9,3,8,1) -0.0317 -DE/DX = 0.0 ! ! D12 D(6,3,9,2) 119.4615 -DE/DX = -0.0001 ! ! D13 D(7,3,9,2) -119.4028 -DE/DX = 0.0001 ! ! D14 D(8,3,9,2) 0.0296 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-263|Freq|RB3LYP|6-31G(d,p)|C3H4O2|AD5215|27 -Nov-2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6- 31G(d,p) Freq||Title Card Required||0,1|C,-0.9830591904,-0.6641482418, 0.0000962437|C,-0.9829287605,0.6643711979,0.0000614052|C,1.1565584639, -0.0001016121,0.0001137573|H,-1.7790988675,-1.3905251794,0.0002385087| H,-1.778800633,1.3909293557,0.0000954026|H,1.7860722,-0.000160641,-0.9 011871365|H,1.785464854,-0.0001976722,0.9018599832|O,0.3140244487,-1.1 569648737,-0.0001956277|O,0.3142784848,1.1569156667,-0.0001685364||Ver sion=EM64W-G09RevD.01|State=1-A|HF=-267.1161059|RMSD=6.835e-009|RMSF=1 .470e-004|ZeroPoint=0.0683257|Thermal=0.0719341|Dipole=-0.2266887,0.00 00253,0.000255|DipoleDeriv=0.5817138,-0.3768821,-0.0001488,-0.3378602, 0.2627395,0.0000537,-0.0001252,0.0001769,-0.1265429,0.5818597,0.376800 4,-0.0001094,0.3377912,0.2625398,-0.000074,-0.0000957,-0.0001772,-0.12 6564,1.1148797,-0.0000664,0.0002706,-0.0000862,0.5275738,-0.0000004,0. 0003967,0.0000136,0.6723149,0.0140963,-0.0267482,0.0000226,-0.0365478, 0.0717553,0.0000033,0.0000296,0.0000125,0.1664376,0.0141124,0.0267549, 0.0000178,0.036554,0.0717434,0.0000051,0.0000196,0.0000079,0.1664435,- 0.1273355,0.0000166,0.0720593,0.0000175,0.0429716,-0.0000073,0.1435721 ,-0.0000143,-0.1520603,-0.1273139,0.0000212,-0.0720335,0.0000223,0.042 9461,0.0000128,-0.1437142,0.0000196,-0.1523372,-1.0259766,0.3742912,-0 .0000369,-0.1535457,-0.6411609,-0.0001538,-0.000033,-0.0002233,-0.2238 462,-1.0260358,-0.3741876,-0.0000418,0.153655,-0.6411085,0.0001606,-0. 0000499,0.0001842,-0.2238455|Polar=40.727315,-0.0003494,37.9160944,-0. 0003149,-0.0005027,22.1856513|PG=C01 [X(C3H4O2)]|NImag=1||0.61500047,0 .15207588,0.93524194,-0.00008362,-0.00002817,0.08564559,-0.05824639,-0 .02330568,-0.00001281,0.61490099,0.02320565,-0.55635208,0.00000495,-0. 15202985,0.93530995,-0.00001310,0.00002297,-0.04899458,-0.00005219,-0. 00002468,0.08564235,-0.05154892,-0.02901762,0.00000170,-0.05152971,0.0 2902980,0.00000138,0.62451686,-0.05929539,0.00856999,0.00002673,0.0593 0572,0.00854790,-0.00002331,-0.00005065,0.34876100,0.00001716,0.000002 73,0.00047209,0.00001382,-0.00000078,0.00047095,-0.00007656,-0.0000034 6,0.62534596,-0.21586547,-0.15306316,0.00003492,0.00742372,0.00210576, -0.00000150,-0.00359883,0.00498376,0.00000449,0.23318067,-0.16061209,- 0.20806276,0.00002682,-0.02153098,-0.00243347,0.00000364,0.00448238,-0 .00289927,-0.00000094,0.16467540,0.20328856,0.00003541,0.00002620,-0.0 2374197,-0.00000186,-0.00000010,-0.00086259,0.00000042,0.00000276,0.00 178863,-0.00003740,-0.00002885,0.01804832,0.00742817,-0.00210815,-0.00 000140,-0.21579656,0.15306790,0.00001256,-0.00360106,-0.00498332,0.000 00337,-0.00025180,0.00043601,-0.00000014,0.23310808,0.02152838,-0.0024 3672,-0.00000363,0.16061779,-0.20813605,-0.00000273,-0.00448214,-0.002 89703,0.00000042,-0.00043601,-0.00038905,-0.00000025,-0.16468471,0.203 36462,-0.00000271,-0.00000169,-0.00086373,0.00001015,0.00000037,-0.023 73984,0.00000124,-0.00000281,0.00178831,-0.00000023,0.,-0.00186598,-0. 00001255,0.00000533,0.01804728,-0.00018272,-0.00134169,0.00023038,-0.0 0018327,0.00134052,0.00022921,-0.12164415,0.00000712,0.10226739,-0.000 53218,0.00018420,0.00055816,-0.00053198,-0.00018385,0.00055794,0.14183 705,0.00508854,-0.00433143,0.00398319,-0.00508920,-0.00432971,-0.00398 374,0.00000693,-0.04709487,-0.00000893,-0.00089267,0.00049636,0.000540 62,0.00089278,0.00049606,-0.00054077,-0.00000858,0.05994703,-0.0009821 3,-0.00071535,-0.00159603,-0.00098228,0.00071529,-0.00159615,0.1092400 4,-0.00000890,-0.23869757,-0.00010994,0.00009903,-0.00018710,-0.000109 88,-0.00009900,-0.00018708,-0.12196835,0.00001150,0.23927548,-0.000177 70,-0.00133919,-0.00022441,-0.00017867,0.00133862,-0.00022380,-0.12149 146,0.00001132,-0.10215864,-0.00053150,0.00018377,-0.00055783,-0.00053 142,-0.00018369,-0.00055777,0.01226303,-0.00000076,0.01396618,0.141651 64,0.00509931,-0.00432532,-0.00398813,-0.00510044,-0.00432494,0.003988 36,0.00001114,-0.04708405,0.00001545,-0.00089146,0.00049547,-0.0005408 0,0.00089177,0.00049547,0.00054077,-0.00000034,0.00685441,-0.00000121, -0.00001255,0.05995433,0.00097357,0.00071869,-0.00159706,0.00097372,-0 .00071902,-0.00159706,-0.10912340,0.00001611,-0.23880949,0.00010916,-0 .00009885,-0.00018776,0.00010924,0.00009882,-0.00018781,-0.01394156,0. 00000185,-0.02276399,0.12188276,-0.00001791,0.23941013,-0.21967058,0.0 9382694,0.00002646,-0.07672055,0.03573799,0.00002738,-0.13554951,-0.03 480493,-0.00003779,-0.02282188,0.01328216,0.00000062,0.00299661,0.0010 9894,0.00000351,-0.01551740,-0.03114034,0.00047284,-0.01550673,-0.0311 3772,-0.00049267,0.43587794,0.04997145,-0.12716252,-0.00002853,0.03707 193,-0.04115636,-0.00000876,-0.02075598,-0.13293430,-0.00003383,-0.019 49252,0.01308096,0.00000258,-0.00301230,-0.00357643,0.00000194,-0.0142 8891,-0.00601365,0.00585159,-0.01429970,-0.00602810,-0.00587211,-0.031 01716,0.35497362,0.00003254,-0.00003220,-0.02645278,0.00002465,-0.0000 0363,0.01712909,-0.00002198,-0.00004963,-0.07617962,-0.00000040,-0.000 00031,-0.00146121,0.00000026,0.00000174,0.00847017,0.01603451,0.017746 49,0.01287632,-0.01606524,-0.01776330,0.01286563,0.00000154,0.00009383 ,0.05872098,-0.07673687,-0.03572734,0.00002878,-0.21966956,-0.09379638 ,0.00002006,-0.13555323,0.03482636,-0.00003324,0.00299728,-0.00110085, 0.00000263,-0.02282006,-0.01327470,0.00000042,-0.01550839,0.03114329,0 .00047354,-0.01549719,0.03114029,-0.00049082,0.04691210,0.01582320,-0. 00000587,0.43587592,-0.03706173,-0.04114110,0.00000678,-0.04993929,-0. 12712524,0.00002825,0.02077615,-0.13296937,0.00002936,0.00301089,-0.00 357680,-0.00000217,0.01950003,0.01307913,-0.00000314,0.01429153,-0.006 02420,-0.00585297,0.01430218,-0.00603728,0.00587242,-0.01584589,-0.051 18321,0.00000701,0.03096613,0.35497807,0.00002289,0.00000681,0.0171284 7,0.00002680,0.00002760,-0.02645218,-0.00002283,0.00004250,-0.07617927 ,0.00000089,-0.00000054,0.00846967,-0.00000146,-0.00000069,-0.00146133 ,0.01603232,-0.01775021,0.01287611,-0.01606124,0.01776676,0.01286740,- 0.00000189,-0.00000670,-0.00596858,0.00000451,-0.00008553,0.05871972|| 0.00009159,0.00004399,0.00000197,0.00008056,-0.00004739,-0.00000350,-0 .00065897,0.00000711,0.00000186,0.00001980,-0.00004968,0.00000205,0.00 002120,0.00005041,-0.00000242,0.00004335,0.00000111,0.00003655,0.00004 482,-0.00000161,-0.00003868,0.00017299,-0.00016598,-0.00000211,0.00018 467,0.00016203,0.00000427|||@ THEORY: SUPPOSITION WHICH HAS SCIENTIFIC BASIS, BUT NOT EXPERIMENTALLY PROVEN. FACT: A THEORY WHICH HAS BEEN PROVEN BY ENOUGH MONEY TO PAY FOR THE EXPERIMENTS. -- THE WIZARD OF ID Job cpu time: 0 days 0 hours 1 minutes 18.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 27 17:09:20 2017.