Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7932. 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 23-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\aoz15\Chemistry\Year 3\TS Comp\Exercises\Exercise_2\Re actants\aoz15_1_3_dioxole_B3LYP_level_2nd_attempt.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity gfprint integral=grid=ultr afine 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=1,11=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=1,11=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 1.00638 0.67137 -0.00001 O -0.30567 1.16723 0.00001 C -1.18347 0.00151 0. C 1.00449 -0.67426 0.00002 H -1.76042 0.00277 0.93344 H -1.76044 0.0028 -0.93343 O -0.30948 -1.16621 -0.00003 H 1.7365 -1.45246 0.00003 H 1.74116 1.44702 -0.00001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4026 estimate D2E/DX2 ! ! R2 R(1,4) 1.3456 estimate D2E/DX2 ! ! R3 R(1,9) 1.0684 estimate D2E/DX2 ! ! R4 R(2,3) 1.4593 estimate D2E/DX2 ! ! R5 R(3,5) 1.0974 estimate D2E/DX2 ! ! R6 R(3,6) 1.0974 estimate D2E/DX2 ! ! R7 R(3,7) 1.4586 estimate D2E/DX2 ! ! R8 R(4,7) 1.403 estimate D2E/DX2 ! ! R9 R(4,8) 1.0684 estimate D2E/DX2 ! ! A1 A(2,1,4) 110.6227 estimate D2E/DX2 ! ! A2 A(2,1,9) 112.7468 estimate D2E/DX2 ! ! A3 A(4,1,9) 136.6304 estimate D2E/DX2 ! ! A4 A(1,2,3) 106.2773 estimate D2E/DX2 ! ! A5 A(2,3,5) 108.3821 estimate D2E/DX2 ! ! A6 A(2,3,6) 108.382 estimate D2E/DX2 ! ! A7 A(2,3,7) 106.2062 estimate D2E/DX2 ! ! A8 A(5,3,6) 116.5591 estimate D2E/DX2 ! ! A9 A(5,3,7) 108.4197 estimate D2E/DX2 ! ! A10 A(6,3,7) 108.4196 estimate D2E/DX2 ! ! A11 A(1,4,7) 110.6062 estimate D2E/DX2 ! ! A12 A(1,4,8) 136.6716 estimate D2E/DX2 ! ! A13 A(7,4,8) 112.7222 estimate D2E/DX2 ! ! A14 A(3,7,4) 106.2875 estimate D2E/DX2 ! ! D1 D(4,1,2,3) -0.0023 estimate D2E/DX2 ! ! D2 D(9,1,2,3) 179.9999 estimate D2E/DX2 ! ! D3 D(2,1,4,7) 0.0039 estimate D2E/DX2 ! ! D4 D(2,1,4,8) -179.9992 estimate D2E/DX2 ! ! D5 D(9,1,4,7) -179.9989 estimate D2E/DX2 ! ! D6 D(9,1,4,8) -0.0021 estimate D2E/DX2 ! ! D7 D(1,2,3,5) 116.3162 estimate D2E/DX2 ! ! D8 D(1,2,3,6) -116.3164 estimate D2E/DX2 ! ! D9 D(1,2,3,7) -0.0002 estimate D2E/DX2 ! ! D10 D(2,3,7,4) 0.0024 estimate D2E/DX2 ! ! D11 D(5,3,7,4) -116.2887 estimate D2E/DX2 ! ! D12 D(6,3,7,4) 116.2933 estimate D2E/DX2 ! ! D13 D(1,4,7,3) -0.0039 estimate D2E/DX2 ! ! D14 D(8,4,7,3) 179.9985 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 1.006377 0.671366 -0.000009 2 8 0 -0.305667 1.167227 0.000012 3 6 0 -1.183471 0.001513 0.000003 4 6 0 1.004490 -0.674258 0.000020 5 1 0 -1.760420 0.002765 0.933444 6 1 0 -1.760441 0.002798 -0.933425 7 8 0 -0.309480 -1.166207 -0.000028 8 1 0 1.736500 -1.452461 0.000029 9 1 0 1.741155 1.447017 -0.000007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.402618 0.000000 3 C 2.290008 1.459256 0.000000 4 C 1.345625 2.259995 2.289943 0.000000 5 H 2.995585 2.084124 1.097353 2.995725 0.000000 6 H 2.995585 2.084123 1.097353 2.995758 1.866869 7 O 2.260123 2.333437 1.458571 1.403043 2.084009 8 H 2.245823 3.321628 3.261943 1.068381 3.900948 9 H 1.068426 2.065856 3.262349 2.245547 3.901054 6 7 8 9 6 H 0.000000 7 O 2.084008 0.000000 8 H 3.900989 2.065908 0.000000 9 H 3.901053 3.321753 2.899482 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 -1.006376 -0.671367 -0.000009 2 8 0 0.305668 -1.167227 0.000012 3 6 0 1.183471 -0.001511 0.000003 4 6 0 -1.004491 0.674257 0.000020 5 1 0 1.760420 -0.002763 0.933444 6 1 0 1.760441 -0.002796 -0.933425 7 8 0 0.309478 1.166208 -0.000028 8 1 0 -1.736502 1.452459 0.000029 9 1 0 -1.741153 -1.447019 -0.000007 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6846187 8.3668567 4.3914518 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.901775700499 -1.268699896236 -0.000016858346 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 -1.901775700499 -1.268699896236 -0.000016858346 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 -1.901775700499 -1.268699896236 -0.000016858346 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.901775700499 -1.268699896236 -0.000016858346 0.8000000000D+00 0.1000000000D+01 Atom O2 Shell 5 S 6 bf 16 - 16 0.577629252244 -2.205738426807 0.000022825902 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 O2 Shell 6 SP 3 bf 17 - 20 0.577629252244 -2.205738426807 0.000022825902 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 O2 Shell 7 SP 1 bf 21 - 24 0.577629252244 -2.205738426807 0.000022825902 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O2 Shell 8 D 1 bf 25 - 30 0.577629252244 -2.205738426807 0.000022825902 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 2.236435781245 -0.002856237590 0.000005818367 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 2.236435781245 -0.002856237590 0.000005818367 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 2.236435781245 -0.002856237590 0.000005818367 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 2.236435781245 -0.002856237590 0.000005818367 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -1.898212822435 1.274160945857 0.000037943712 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 C4 Shell 14 SP 3 bf 47 - 50 -1.898212822435 1.274160945857 0.000037943712 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 C4 Shell 15 SP 1 bf 51 - 54 -1.898212822435 1.274160945857 0.000037943712 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -1.898212822435 1.274160945857 0.000037943712 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 3.326711386711 -0.005220873359 1.763953669574 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 3.326711386711 -0.005220873359 1.763953669574 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 3.326751071034 -0.005283234274 -1.763917466400 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 64 - 64 3.326751071034 -0.005283234274 -1.763917466400 0.1612777588D+00 0.1000000000D+01 Atom O7 Shell 21 S 6 bf 65 - 65 0.584829514765 2.203812790954 -0.000052763143 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 O7 Shell 22 SP 3 bf 66 - 69 0.584829514765 2.203812790954 -0.000052763143 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 O7 Shell 23 SP 1 bf 70 - 73 0.584829514765 2.203812790954 -0.000052763143 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O7 Shell 24 D 1 bf 74 - 79 0.584829514765 2.203812790954 -0.000052763143 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 -3.281513004259 2.744749840546 0.000054951247 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 -3.281513004259 2.744749840546 0.000054951247 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 27 S 3 bf 82 - 82 -3.290303139432 -2.734469518277 -0.000013078894 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 28 S 1 bf 83 - 83 -3.290303139432 -2.734469518277 -0.000013078894 0.1612777588D+00 0.1000000000D+01 There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 175.3467659413 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= 83 RedAO= T EigKep= 2.24D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 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=7023057. 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) = -267.106614854 A.U. after 13 cycles NFock= 13 Conv=0.41D-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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17359 -19.17359 -10.29572 -10.23689 -10.23608 Alpha occ. eigenvalues -- -1.09067 -1.00137 -0.76505 -0.64612 -0.61207 Alpha occ. eigenvalues -- -0.53382 -0.50163 -0.44685 -0.43640 -0.38891 Alpha occ. eigenvalues -- -0.35570 -0.34931 -0.34075 -0.19194 Alpha virt. eigenvalues -- 0.03771 0.10283 0.11411 0.12129 0.14654 Alpha virt. eigenvalues -- 0.15794 0.16655 0.17922 0.32458 0.38303 Alpha virt. eigenvalues -- 0.48027 0.51542 0.52302 0.53604 0.58369 Alpha virt. eigenvalues -- 0.59645 0.62279 0.68293 0.73430 0.81365 Alpha virt. eigenvalues -- 0.82021 0.83611 0.87419 0.89748 0.96950 Alpha virt. eigenvalues -- 0.99001 1.02675 1.05117 1.06935 1.14509 Alpha virt. eigenvalues -- 1.20202 1.36127 1.39304 1.41135 1.45100 Alpha virt. eigenvalues -- 1.53345 1.57861 1.67370 1.71414 1.86918 Alpha virt. eigenvalues -- 1.90654 1.90889 1.93892 1.99437 2.03632 Alpha virt. eigenvalues -- 2.17784 2.17851 2.18689 2.21495 2.34541 Alpha virt. eigenvalues -- 2.38385 2.52190 2.52894 2.67725 2.70585 Alpha virt. eigenvalues -- 2.73184 2.82445 2.87590 3.08704 3.91598 Alpha virt. eigenvalues -- 3.97633 4.13497 4.29658 4.34971 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17359 -19.17359 -10.29572 -10.23689 -10.23608 1 1 C 1S -0.00001 0.00000 -0.00011 0.71536 -0.68837 2 2S -0.00010 0.00024 -0.00035 0.03478 -0.03416 3 2PX -0.00024 0.00025 0.00001 0.00073 -0.00072 4 2PY 0.00005 -0.00015 -0.00016 -0.00044 -0.00014 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00140 -0.00157 0.00043 -0.00490 0.01152 7 3PX 0.00136 -0.00075 0.00102 -0.00015 0.00023 8 3PY -0.00004 0.00055 0.00080 0.00018 0.00298 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00013 0.00010 0.00014 -0.00665 0.00606 11 4YY -0.00015 0.00001 -0.00002 -0.00670 0.00603 12 4ZZ -0.00004 0.00000 -0.00014 -0.00707 0.00662 13 4XY 0.00003 -0.00012 0.00002 0.00001 -0.00006 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 O 1S -0.52932 0.83985 -0.00008 0.00004 0.00006 17 2S -0.01371 0.02185 -0.00008 0.00040 -0.00004 18 2PX 0.00016 -0.00022 -0.00009 0.00004 0.00000 19 2PY -0.00048 0.00074 0.00001 0.00007 0.00003 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00692 0.01066 0.00171 -0.00155 -0.00092 22 3PX 0.00022 -0.00018 0.00059 0.00023 -0.00069 23 3PY -0.00014 0.00037 -0.00023 -0.00092 0.00004 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00435 -0.00691 -0.00028 -0.00022 0.00054 26 4YY 0.00434 -0.00695 -0.00054 0.00013 0.00016 27 4ZZ 0.00434 -0.00683 0.00003 0.00040 -0.00015 28 4XY 0.00002 0.00000 -0.00025 0.00011 -0.00027 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 0.99306 0.00001 0.00000 32 2S 0.00006 0.00027 0.04847 -0.00051 -0.00001 33 2PX -0.00006 -0.00025 -0.00091 -0.00014 0.00000 34 2PY 0.00039 -0.00009 0.00000 0.00000 -0.00005 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00061 -0.00269 -0.01381 0.00257 0.00005 37 3PX 0.00018 0.00081 0.00070 -0.00165 -0.00003 38 3PY -0.00108 0.00024 0.00000 0.00001 -0.00040 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00005 0.00023 -0.00874 0.00027 0.00001 41 4YY 0.00010 0.00042 -0.00878 0.00001 0.00000 42 4ZZ 0.00001 0.00005 -0.00870 -0.00014 0.00000 43 4XY -0.00023 0.00005 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 C 1S 0.00001 -0.00001 -0.00011 0.68804 0.71568 47 2S 0.00019 0.00017 -0.00035 0.03343 0.03549 48 2PX 0.00033 0.00013 0.00001 0.00070 0.00075 49 2PY 0.00011 0.00011 0.00016 0.00045 -0.00012 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00194 -0.00081 0.00044 -0.00445 -0.01170 52 3PX -0.00155 -0.00009 0.00102 -0.00015 -0.00023 53 3PY -0.00026 -0.00048 -0.00081 -0.00029 0.00297 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00016 0.00003 0.00014 -0.00641 -0.00632 56 4YY 0.00014 -0.00005 -0.00002 -0.00646 -0.00629 57 4ZZ 0.00004 -0.00002 -0.00014 -0.00681 -0.00689 58 4XY 0.00008 0.00010 -0.00002 -0.00001 -0.00007 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S 0.00004 0.00016 -0.00016 -0.00012 0.00000 62 2S 0.00001 0.00005 0.00266 0.00007 0.00000 63 6 H 1S 0.00004 0.00016 -0.00016 -0.00012 0.00000 64 2S 0.00001 0.00005 0.00266 0.00007 0.00000 65 7 O 1S 0.83985 0.52933 -0.00008 0.00004 -0.00006 66 2S 0.02179 0.01380 -0.00008 0.00039 0.00005 67 2PX -0.00024 -0.00013 -0.00009 0.00004 0.00001 68 2PY -0.00075 -0.00045 -0.00001 -0.00007 0.00003 69 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 3S 0.01084 0.00663 0.00170 -0.00158 0.00087 71 3PX -0.00027 -0.00007 0.00059 0.00021 0.00070 72 3PY -0.00028 -0.00027 0.00023 0.00092 0.00007 73 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XX -0.00691 -0.00436 -0.00027 -0.00020 -0.00055 75 4YY -0.00691 -0.00440 -0.00055 0.00013 -0.00015 76 4ZZ -0.00686 -0.00429 0.00004 0.00039 0.00017 77 4XY 0.00002 -0.00001 0.00025 -0.00010 -0.00027 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.00003 0.00012 0.00008 -0.00044 -0.00039 81 2S -0.00019 0.00019 0.00064 0.00118 0.00106 82 9 H 1S 0.00003 0.00012 0.00008 -0.00046 0.00037 83 2S 0.00025 0.00009 0.00063 0.00122 -0.00101 6 7 8 9 10 O O O O O Eigenvalues -- -1.09067 -1.00137 -0.76505 -0.64612 -0.61207 1 1 C 1S -0.05865 -0.04448 -0.12964 -0.07151 0.10021 2 2S 0.10934 0.08628 0.26212 0.14643 -0.20833 3 2PX 0.07361 0.07302 -0.00195 -0.11165 0.00992 4 2PY 0.00808 -0.04846 0.07411 0.16266 0.15223 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.03899 -0.01283 0.17499 0.11740 -0.18543 7 3PX -0.00482 -0.03380 -0.01047 -0.03219 0.01855 8 3PY -0.00229 -0.03008 0.00818 0.02728 0.03600 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.01102 0.01390 -0.00556 -0.01455 -0.00440 11 4YY -0.00084 -0.00761 0.00815 0.00687 0.00134 12 4ZZ -0.00919 -0.00680 -0.01408 -0.00450 0.01110 13 4XY -0.00283 -0.00749 0.00263 0.01169 -0.00339 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 O 1S -0.13134 -0.15240 0.01939 0.07137 -0.03062 17 2S 0.28475 0.33544 -0.04630 -0.16815 0.07126 18 2PX -0.02426 -0.03433 -0.15436 0.10112 0.24048 19 2PY 0.08414 0.05927 -0.03120 0.08627 0.05076 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.29003 0.35904 -0.04864 -0.21445 0.09463 22 3PX -0.00825 -0.02337 -0.07350 0.03870 0.11642 23 3PY 0.05294 0.03854 -0.01332 0.04972 0.02296 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00377 0.00555 0.00557 0.00022 -0.00918 26 4YY 0.00740 0.00018 -0.00570 0.00988 0.00379 27 4ZZ -0.00983 -0.00906 -0.00122 -0.00106 0.00004 28 4XY 0.00079 -0.00140 -0.01547 0.00301 0.01005 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 -0.07896 0.00008 0.11588 -0.12861 0.00001 32 2S 0.15362 -0.00016 -0.24327 0.27132 -0.00004 33 2PX -0.08048 -0.00009 -0.00478 0.08839 -0.00026 34 2PY 0.00023 -0.11700 -0.00001 -0.00030 -0.20432 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 36 3S 0.02963 -0.00007 -0.17473 0.25606 0.00000 37 3PX 0.01300 -0.00003 -0.01208 0.03338 -0.00008 38 3PY -0.00002 -0.00626 0.00004 -0.00011 -0.05444 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00664 0.00006 0.00740 -0.00445 0.00006 41 4YY 0.00669 -0.00007 -0.00295 -0.01388 -0.00006 42 4ZZ -0.00845 0.00001 0.00025 0.00802 0.00001 43 4XY -0.00002 0.02290 -0.00001 -0.00001 0.01883 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 C 1S -0.05862 0.04435 -0.12971 -0.07155 -0.10013 47 2S 0.10928 -0.08603 0.26227 0.14652 0.20816 48 2PX 0.07353 -0.07301 -0.00205 -0.11204 -0.00926 49 2PY -0.00833 -0.04822 -0.07400 -0.16225 0.15237 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.03904 0.01291 0.17501 0.11745 0.18532 52 3PX -0.00476 0.03369 -0.01052 -0.03227 -0.01837 53 3PY 0.00224 -0.03018 -0.00806 -0.02714 0.03608 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.01103 -0.01393 -0.00556 -0.01461 0.00440 56 4YY -0.00084 0.00765 0.00817 0.00694 -0.00133 57 4ZZ -0.00918 0.00678 -0.01409 -0.00451 -0.01110 58 4XY 0.00278 -0.00741 -0.00257 -0.01161 -0.00340 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S 0.02540 -0.00001 -0.07539 0.11902 0.00003 62 2S 0.00085 0.00001 -0.01606 0.03654 0.00002 63 6 H 1S 0.02540 -0.00001 -0.07539 0.11902 0.00003 64 2S 0.00085 0.00001 -0.01606 0.03654 0.00002 65 7 O 1S -0.13140 0.15234 0.01927 0.07143 0.03054 66 2S 0.28490 -0.33532 -0.04605 -0.16828 -0.07110 67 2PX -0.02438 0.03427 -0.15442 0.10074 -0.24039 68 2PY -0.08414 0.05920 0.03174 -0.08656 0.05151 69 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 3S 0.29014 -0.35890 -0.04824 -0.21466 -0.09431 71 3PX -0.00839 0.02343 -0.07353 0.03851 -0.11637 72 3PY -0.05292 0.03846 0.01353 -0.04982 0.02328 73 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XX 0.00377 -0.00555 0.00565 0.00021 0.00921 75 4YY 0.00741 -0.00018 -0.00579 0.00990 -0.00383 76 4ZZ -0.00983 0.00905 -0.00123 -0.00106 -0.00005 77 4XY -0.00078 -0.00137 0.01544 -0.00298 0.01001 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.01366 -0.01600 0.07201 0.04386 0.13804 81 2S -0.00421 0.01386 0.01301 0.01005 0.05919 82 9 H 1S 0.01366 0.01603 0.07196 0.04387 -0.13811 83 2S -0.00425 -0.01387 0.01303 0.01008 -0.05922 11 12 13 14 15 O O O O O Eigenvalues -- -0.53382 -0.50163 -0.44685 -0.43640 -0.38891 1 1 C 1S -0.01031 0.00000 0.03663 -0.00416 -0.01400 2 2S 0.02104 0.00000 -0.07369 0.01383 0.03046 3 2PX -0.15826 0.00000 0.24285 0.23045 -0.01166 4 2PY -0.24387 -0.00001 0.07419 -0.04312 0.30075 5 2PZ 0.00000 0.09161 0.00001 0.00000 0.00001 6 3S 0.04908 -0.00001 -0.11973 0.01131 0.05712 7 3PX -0.04340 0.00000 0.07038 0.08306 -0.01285 8 3PY -0.07025 0.00000 -0.00339 -0.01552 0.06362 9 3PZ 0.00000 0.04367 0.00000 0.00000 0.00001 10 4XX -0.00033 0.00000 0.00956 0.00509 -0.01882 11 4YY 0.00419 0.00000 -0.00686 -0.00310 0.00772 12 4ZZ -0.00015 0.00000 0.00074 -0.00299 0.00133 13 4XY -0.00304 0.00000 -0.02984 -0.00836 -0.01179 14 4XZ 0.00000 0.00885 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00169 0.00000 0.00000 0.00000 16 2 O 1S -0.02596 0.00000 -0.01553 0.02775 -0.04773 17 2S 0.06002 0.00000 0.03521 -0.05982 0.09502 18 2PX 0.00101 -0.00001 -0.27064 -0.29264 0.09770 19 2PY -0.19285 0.00000 -0.02659 -0.02337 -0.27780 20 2PZ 0.00000 0.21597 0.00000 -0.00001 0.00003 21 3S 0.08250 0.00000 0.07523 -0.12541 0.21980 22 3PX 0.00775 -0.00001 -0.13899 -0.16100 0.07040 23 3PY -0.11568 0.00000 -0.00607 -0.01003 -0.17150 24 3PZ 0.00000 0.12633 0.00000 -0.00001 0.00002 25 4XX 0.01146 0.00000 -0.00309 0.00972 -0.00047 26 4YY -0.01687 0.00000 -0.00166 -0.00226 -0.02046 27 4ZZ 0.00404 0.00000 -0.00132 0.00161 -0.00096 28 4XY 0.01057 0.00000 -0.01163 -0.01158 0.00025 29 4XZ 0.00000 0.00005 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.01566 0.00000 0.00000 0.00000 31 3 C 1S -0.01825 0.00000 -0.00001 -0.02921 0.03860 32 2S 0.04100 0.00000 0.00005 0.06114 -0.09513 33 2PX 0.20247 0.00000 0.00000 0.30226 0.20085 34 2PY -0.00032 0.00001 0.22216 -0.00050 -0.00027 35 2PZ 0.00000 0.40030 -0.00001 0.00000 0.00000 36 3S 0.05663 0.00000 0.00000 0.07833 -0.10956 37 3PX 0.07000 0.00000 0.00005 0.11668 0.08984 38 3PY -0.00010 0.00000 0.10519 -0.00008 -0.00003 39 3PZ 0.00000 0.16774 0.00000 0.00000 0.00000 40 4XX -0.01414 0.00000 -0.00004 0.00964 -0.01312 41 4YY -0.00284 0.00000 0.00006 -0.03484 0.00849 42 4ZZ 0.01292 0.00000 -0.00003 0.02335 0.00609 43 4XY 0.00002 0.00000 -0.01128 -0.00007 0.00005 44 4XZ 0.00000 0.00900 0.00000 0.00000 0.00000 45 4YZ 0.00000 -0.00001 0.00000 0.00000 0.00000 46 4 C 1S -0.01033 0.00000 -0.03667 -0.00412 -0.01400 47 2S 0.02109 0.00000 0.07380 0.01372 0.03047 48 2PX -0.15752 0.00001 -0.24293 0.23000 -0.01287 49 2PY 0.24435 0.00000 0.07509 0.04246 -0.30066 50 2PZ 0.00000 0.09159 0.00001 -0.00001 -0.00001 51 3S 0.04913 0.00000 0.11975 0.01124 0.05709 52 3PX -0.04318 0.00001 -0.07051 0.08302 -0.01307 53 3PY 0.07036 0.00000 -0.00319 0.01534 -0.06345 54 3PZ 0.00000 0.04367 0.00000 0.00000 -0.00001 55 4XX -0.00033 0.00000 -0.00973 0.00512 -0.01878 56 4YY 0.00418 0.00000 0.00702 -0.00313 0.00767 57 4ZZ -0.00015 0.00000 -0.00075 -0.00298 0.00134 58 4XY 0.00305 0.00000 -0.02980 0.00828 0.01185 59 4XZ 0.00000 0.00885 0.00000 0.00000 0.00000 60 4YZ 0.00000 -0.00172 0.00000 0.00000 0.00000 61 5 H 1S 0.07039 0.17450 -0.00015 0.13635 0.02056 62 2S 0.04559 0.10654 -0.00012 0.09824 0.03849 63 6 H 1S 0.07039 -0.17449 -0.00014 0.13635 0.02056 64 2S 0.04559 -0.10654 -0.00012 0.09824 0.03849 65 7 O 1S -0.02596 0.00000 0.01558 0.02763 -0.04777 66 2S 0.06003 0.00000 -0.03531 -0.05959 0.09510 67 2PX 0.00163 0.00000 0.27105 -0.29185 0.09885 68 2PY 0.19285 0.00000 -0.02778 0.02485 0.27820 69 2PZ 0.00000 0.21616 0.00000 0.00000 -0.00003 70 3S 0.08253 -0.00001 -0.07552 -0.12490 0.21990 71 3PX 0.00813 0.00000 0.13922 -0.16058 0.07114 72 3PY 0.11565 0.00000 -0.00666 0.01083 0.17173 73 3PZ 0.00000 0.12643 0.00000 0.00000 -0.00002 74 4XX 0.01141 0.00000 0.00303 0.00977 -0.00045 75 4YY -0.01682 0.00000 0.00174 -0.00235 -0.02050 76 4ZZ 0.00404 0.00000 0.00132 0.00161 -0.00096 77 4XY -0.01066 0.00000 -0.01165 0.01150 -0.00033 78 4XZ 0.00000 0.00002 0.00000 0.00000 0.00000 79 4YZ 0.00000 -0.01568 0.00000 0.00000 0.00000 80 8 H 1S 0.15223 0.00000 0.18831 -0.07428 -0.12886 81 2S 0.09537 0.00000 0.15383 -0.06115 -0.13346 82 9 H 1S 0.15219 0.00000 -0.18809 -0.07458 -0.12902 83 2S 0.09533 0.00000 -0.15364 -0.06143 -0.13363 16 17 18 19 20 O O O O V Eigenvalues -- -0.35570 -0.34931 -0.34075 -0.19194 0.03771 1 1 C 1S 0.00000 -0.03256 -0.00001 0.00000 0.00000 2 2S -0.00001 0.07580 0.00001 0.00001 0.00000 3 2PX -0.00001 0.09163 0.00001 0.00000 -0.00002 4 2PY 0.00000 -0.00172 0.00002 0.00001 0.00000 5 2PZ 0.27490 0.00004 -0.12357 -0.31402 0.44640 6 3S -0.00001 0.11520 0.00002 0.00000 -0.00004 7 3PX 0.00000 -0.02409 -0.00001 -0.00001 -0.00003 8 3PY -0.00001 0.05505 0.00001 0.00000 0.00001 9 3PZ 0.16310 0.00003 -0.09505 -0.23111 0.61287 10 4XX 0.00000 0.01258 0.00000 0.00000 0.00000 11 4YY 0.00000 -0.01271 0.00000 0.00000 0.00000 12 4ZZ 0.00000 -0.00282 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00407 0.00000 0.00000 0.00000 14 4XZ 0.00951 0.00000 -0.01415 0.01513 -0.00799 15 4YZ 0.00760 0.00000 0.01036 -0.01975 -0.02444 16 2 O 1S 0.00000 0.03951 0.00000 0.00000 0.00000 17 2S 0.00001 -0.08115 0.00000 0.00000 0.00001 18 2PX 0.00001 -0.06593 0.00001 0.00000 -0.00001 19 2PY -0.00004 0.43734 0.00003 0.00001 0.00001 20 2PZ 0.23239 0.00007 -0.44018 0.34698 -0.18760 21 3S 0.00001 -0.14143 0.00000 0.00002 0.00004 22 3PX 0.00001 -0.05135 0.00000 -0.00001 -0.00002 23 3PY -0.00003 0.29467 0.00002 0.00001 0.00001 24 3PZ 0.15406 0.00005 -0.31065 0.28501 -0.21319 25 4XX 0.00000 0.00100 0.00000 0.00000 0.00000 26 4YY 0.00000 0.02135 0.00000 0.00000 0.00000 27 4ZZ 0.00000 -0.00287 0.00000 0.00000 0.00000 28 4XY 0.00000 -0.00814 0.00000 0.00000 0.00000 29 4XZ -0.01449 0.00000 0.00738 0.00122 -0.01638 30 4YZ 0.00862 0.00000 -0.01722 0.00801 -0.00508 31 3 C 1S 0.00000 0.00001 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00004 -0.00001 0.00000 0.00001 33 2PX 0.00000 -0.00062 0.00001 0.00000 0.00000 34 2PY 0.00001 -0.19442 -0.00002 0.00001 0.00001 35 2PZ -0.26110 -0.00002 -0.00092 -0.08382 0.00009 36 3S 0.00000 0.00007 -0.00001 0.00000 0.00003 37 3PX 0.00000 -0.00023 0.00000 0.00000 0.00002 38 3PY 0.00000 -0.01624 0.00000 0.00001 0.00001 39 3PZ -0.05050 0.00000 -0.00015 0.04393 0.00011 40 4XX 0.00000 0.00006 0.00000 0.00000 0.00000 41 4YY 0.00000 -0.00002 0.00000 0.00000 0.00000 42 4ZZ 0.00000 -0.00002 0.00000 0.00000 0.00000 43 4XY 0.00000 0.02532 0.00000 0.00000 0.00000 44 4XZ -0.02940 0.00000 -0.00008 -0.02422 0.00003 45 4YZ -0.00003 0.00000 0.02598 0.00006 0.01756 46 4 C 1S 0.00000 0.03261 0.00000 0.00000 0.00000 47 2S 0.00001 -0.07590 0.00000 0.00000 0.00000 48 2PX 0.00002 -0.09197 -0.00001 -0.00001 -0.00002 49 2PY 0.00000 -0.00104 -0.00002 0.00001 0.00000 50 2PZ 0.27401 0.00002 0.12532 -0.31424 -0.44626 51 3S 0.00002 -0.11544 -0.00001 0.00000 -0.00005 52 3PX 0.00001 0.02406 0.00000 0.00001 -0.00004 53 3PY -0.00001 0.05504 0.00000 0.00000 -0.00001 54 3PZ 0.16245 0.00001 0.09614 -0.23130 -0.61274 55 4XX 0.00000 -0.01253 0.00000 0.00000 0.00000 56 4YY 0.00000 0.01266 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00282 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00411 0.00000 0.00000 0.00000 59 4XZ 0.00939 0.00000 0.01423 0.01518 0.00790 60 4YZ -0.00770 0.00000 0.01027 0.01969 -0.02447 61 5 H 1S -0.16315 -0.00014 -0.00065 -0.09974 -0.00001 62 2S -0.17203 -0.00015 -0.00074 -0.16713 -0.00018 63 6 H 1S 0.16315 -0.00011 0.00064 0.09974 0.00001 64 2S 0.17203 -0.00011 0.00074 0.16712 0.00013 65 7 O 1S 0.00000 -0.03950 -0.00001 0.00000 0.00000 66 2S -0.00001 0.08113 0.00001 0.00000 0.00000 67 2PX -0.00001 0.06765 0.00002 0.00001 -0.00002 68 2PY -0.00004 0.43660 0.00007 0.00001 0.00000 69 2PZ 0.22938 -0.00003 0.44176 0.34693 0.18737 70 3S -0.00002 0.14142 0.00002 -0.00002 0.00002 71 3PX -0.00001 0.05249 0.00001 0.00001 -0.00002 72 3PY -0.00003 0.29416 0.00005 0.00001 0.00000 73 3PZ 0.15199 -0.00003 0.31171 0.28495 0.21287 74 4XX 0.00000 -0.00106 0.00000 0.00000 0.00000 75 4YY 0.00000 -0.02128 0.00000 0.00000 0.00000 76 4ZZ 0.00000 0.00286 0.00000 0.00000 0.00000 77 4XY 0.00000 -0.00822 0.00000 0.00000 0.00000 78 4XZ -0.01445 0.00000 -0.00751 0.00121 0.01636 79 4YZ -0.00845 0.00000 -0.01725 -0.00801 -0.00512 80 8 H 1S -0.00001 0.00176 -0.00001 0.00000 0.00000 81 2S -0.00001 0.02386 -0.00001 0.00001 0.00000 82 9 H 1S 0.00000 -0.00142 -0.00001 0.00000 0.00000 83 2S 0.00001 -0.02348 -0.00001 -0.00001 0.00000 21 22 23 24 25 V V V V V Eigenvalues -- 0.10283 0.11411 0.12129 0.14654 0.15794 1 1 C 1S 0.04988 -0.00936 -0.01215 -0.06475 0.08824 2 2S -0.11952 0.05587 0.04356 0.08490 -0.18186 3 2PX -0.09645 -0.07061 0.30737 -0.00063 0.17911 4 2PY 0.10984 -0.04040 0.05722 -0.16794 0.04367 5 2PZ -0.00001 -0.00002 0.00002 0.00001 0.00000 6 3S -0.22643 0.08634 -0.13347 1.22410 -0.94498 7 3PX 0.04644 -0.24820 0.65600 0.08224 0.91502 8 3PY 0.49888 -0.04636 0.07091 -0.63609 0.45038 9 3PZ 0.00000 -0.00002 0.00003 0.00004 0.00000 10 4XX 0.01396 0.00304 -0.01916 -0.01909 0.00877 11 4YY -0.00310 0.00115 0.01464 0.00754 0.02021 12 4ZZ -0.00353 -0.00131 0.00638 0.00801 -0.00374 13 4XY 0.00682 -0.00902 0.03481 0.00108 -0.01499 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 O 1S -0.07542 -0.01878 0.03937 0.07100 0.02604 17 2S 0.12142 0.04219 -0.07250 -0.08003 -0.00099 18 2PX 0.09117 -0.05934 0.21378 0.07997 -0.14434 19 2PY 0.14018 0.04671 -0.06703 -0.16102 -0.00432 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.80705 0.22812 -0.43126 -0.96318 -0.50457 22 3PX 0.15756 -0.15248 0.31215 0.21384 -0.13907 23 3PY 0.23238 0.13308 -0.12644 -0.31788 -0.15700 24 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 25 4XX -0.04187 0.01441 0.01331 0.02706 0.01509 26 4YY -0.00768 0.00194 0.00766 0.02105 0.01736 27 4ZZ -0.02105 -0.01297 0.00615 0.04085 0.01690 28 4XY 0.00307 0.00169 -0.00209 0.01389 0.00797 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 -0.10161 -0.02370 -0.07339 -0.00023 32 2S -0.00018 0.17468 0.02263 0.12170 0.00039 33 2PX 0.00275 0.29700 0.13380 -0.21018 -0.00056 34 2PY 0.43113 -0.00128 -0.00209 0.00030 -0.21561 35 2PZ -0.00001 0.00000 0.00000 -0.00001 0.00003 36 3S 0.00217 1.56309 0.47633 0.74170 0.00279 37 3PX 0.00633 0.79980 0.38577 -0.61449 -0.00104 38 3PY 0.98463 -0.00362 -0.00545 0.00172 -0.47100 39 3PZ -0.00002 0.00001 0.00000 -0.00002 0.00009 40 4XX 0.00010 -0.00287 -0.00460 -0.02124 -0.00002 41 4YY 0.00004 -0.00331 0.01346 -0.00344 -0.00003 42 4ZZ -0.00015 -0.02110 -0.01206 0.01301 0.00003 43 4XY 0.03470 -0.00005 -0.00012 0.00007 -0.00781 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 C 1S -0.05002 -0.00918 -0.01156 -0.06519 -0.08786 47 2S 0.12018 0.05543 0.04216 0.08585 0.18125 48 2PX 0.09965 -0.07083 0.30696 -0.00001 -0.17844 49 2PY 0.10950 0.04014 -0.05908 0.16839 0.04288 50 2PZ 0.00000 0.00002 -0.00002 -0.00002 0.00000 51 3S 0.22493 0.08562 -0.13653 1.22720 0.93850 52 3PX -0.03989 -0.24748 0.65798 0.08244 -0.91271 53 3PY 0.49807 0.04526 -0.07915 0.63872 0.45007 54 3PZ 0.00002 0.00003 -0.00004 -0.00004 0.00000 55 4XX -0.01402 0.00315 -0.01920 -0.01916 -0.00882 56 4YY 0.00315 0.00109 0.01483 0.00749 -0.02011 57 4ZZ 0.00356 -0.00132 0.00633 0.00803 0.00373 58 4XY 0.00654 0.00900 -0.03472 -0.00102 -0.01500 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S -0.00048 -0.06497 -0.05762 -0.01005 0.00007 62 2S -0.00379 -1.26148 -0.49701 -0.06830 -0.00137 63 6 H 1S -0.00048 -0.06497 -0.05762 -0.01005 0.00008 64 2S -0.00381 -1.26149 -0.49702 -0.06832 -0.00120 65 7 O 1S 0.07547 -0.01905 0.03870 0.07117 -0.02605 66 2S -0.12159 0.04261 -0.07141 -0.08035 0.00094 67 2PX -0.08830 -0.05931 0.21486 0.08097 0.14340 68 2PY 0.13946 -0.04705 0.06506 0.16116 -0.00389 69 2PZ -0.00001 -0.00001 0.00000 0.00000 0.00000 70 3S -0.80734 0.23121 -0.42385 -0.96476 0.50481 71 3PX -0.15389 -0.15224 0.31417 0.21510 0.13678 72 3PY 0.23131 -0.13356 0.12339 0.31770 -0.15600 73 3PZ -0.00002 0.00000 0.00000 -0.00001 0.00000 74 4XX 0.04203 0.01424 0.01296 0.02708 -0.01510 75 4YY 0.00765 0.00192 0.00757 0.02111 -0.01738 76 4ZZ 0.02094 -0.01305 0.00595 0.04088 -0.01694 77 4XY 0.00304 -0.00175 0.00202 -0.01386 0.00796 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S -0.07452 -0.02861 0.07999 -0.03671 -0.03464 81 2S -0.66804 -0.37362 0.82258 -1.09591 -1.55478 82 9 H 1S 0.07543 -0.02887 0.07921 -0.03643 0.03461 83 2S 0.67459 -0.37639 0.81337 -1.08991 1.56208 26 27 28 29 30 V V V V V Eigenvalues -- 0.16655 0.17922 0.32458 0.38303 0.48027 1 1 C 1S 0.00000 0.04772 -0.00253 -0.11729 0.01021 2 2S 0.00000 -0.09546 -0.01753 0.09152 0.27125 3 2PX 0.00001 -0.02866 -0.22003 0.25758 -0.28758 4 2PY 0.00000 0.17263 0.18069 0.17692 0.29629 5 2PZ -0.00992 -0.00001 0.00000 0.00000 -0.00001 6 3S -0.00002 -0.68447 1.12188 3.25299 -0.18281 7 3PX 0.00004 -0.06549 -1.00886 1.32075 0.40858 8 3PY 0.00003 0.28160 1.80643 2.48944 -0.35038 9 3PZ 0.00851 -0.00002 0.00003 0.00006 0.00000 10 4XX 0.00000 0.00066 0.01700 0.00026 0.02158 11 4YY 0.00000 0.00336 -0.01723 -0.03580 0.07900 12 4ZZ 0.00000 -0.00100 -0.01006 0.01540 -0.02728 13 4XY 0.00000 -0.01533 0.00506 -0.00358 -0.01075 14 4XZ -0.00197 0.00000 0.00000 0.00000 0.00000 15 4YZ -0.00723 0.00000 0.00000 0.00000 0.00000 16 2 O 1S 0.00000 0.03053 -0.03167 0.03874 -0.01658 17 2S 0.00000 -0.03762 0.05700 -0.03081 -0.03553 18 2PX 0.00000 -0.22920 -0.28322 0.19854 -0.12417 19 2PY 0.00001 -0.23140 -0.07282 -0.01030 -0.06167 20 2PZ 0.08647 0.00001 -0.00001 0.00001 0.00000 21 3S 0.00000 -0.42634 0.46227 -0.88905 0.50112 22 3PX 0.00000 -0.42153 -0.70430 0.30183 0.05291 23 3PY 0.00001 -0.44477 -0.14287 -0.37393 0.35581 24 3PZ 0.19630 0.00001 -0.00002 0.00000 0.00000 25 4XX 0.00000 -0.00006 0.00078 0.00922 -0.04771 26 4YY 0.00000 0.01401 -0.01565 -0.00535 0.05175 27 4ZZ 0.00000 0.01772 -0.00722 0.03296 -0.05718 28 4XY 0.00000 0.00795 -0.02017 -0.03955 0.04464 29 4XZ -0.00376 0.00000 0.00000 0.00000 0.00000 30 4YZ -0.01065 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00001 -0.13087 0.00002 -0.00008 -0.00177 32 2S -0.00001 0.23044 0.00011 0.00011 0.32138 33 2PX 0.00002 -0.25155 -0.00030 0.00079 -0.56958 34 2PY -0.00002 0.00134 -0.08487 0.40217 0.00020 35 2PZ -0.50110 -0.00002 0.00000 0.00001 -0.00001 36 3S -0.00008 1.60590 -0.00108 0.00089 -0.89728 37 3PX 0.00005 -0.79693 -0.00086 -0.00129 1.36933 38 3PY -0.00006 0.00509 -0.84150 -0.45135 -0.00077 39 3PZ -1.36479 -0.00007 0.00003 0.00001 0.00001 40 4XX 0.00000 -0.00661 -0.00006 0.00005 0.03390 41 4YY 0.00000 -0.03326 0.00002 -0.00010 -0.03996 42 4ZZ 0.00000 0.03173 0.00000 0.00004 -0.01239 43 4XY 0.00000 0.00003 -0.01422 0.02180 -0.00008 44 4XZ 0.00989 0.00000 0.00000 0.00000 0.00000 45 4YZ -0.00001 0.00000 0.00000 0.00000 0.00000 46 4 C 1S -0.00001 0.04793 0.00256 0.11729 0.01026 47 2S 0.00001 -0.09591 0.01783 -0.09171 0.27118 48 2PX -0.00001 -0.02803 0.22066 -0.25725 -0.28892 49 2PY 0.00001 -0.17237 0.17998 0.17740 -0.29511 50 2PZ -0.01004 0.00001 0.00000 0.00001 0.00001 51 3S 0.00006 -0.68724 -1.12369 -3.25071 -0.18218 52 3PX -0.00003 -0.06171 1.01279 -1.31251 0.41012 53 3PY 0.00004 -0.28205 1.80271 2.49464 0.34867 54 3PZ 0.00830 0.00002 0.00001 0.00008 0.00000 55 4XX 0.00000 0.00074 -0.01697 -0.00027 0.02165 56 4YY 0.00000 0.00338 0.01724 0.03582 0.07903 57 4ZZ 0.00000 -0.00100 0.01003 -0.01539 -0.02731 58 4XY 0.00000 0.01542 0.00517 -0.00343 0.01088 59 4XZ -0.00194 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00723 0.00000 0.00000 0.00000 0.00000 61 5 H 1S 0.05339 0.04690 0.00007 0.00007 -0.09813 62 2S 1.57230 -0.33773 0.00010 -0.00033 -0.07178 63 6 H 1S -0.05339 0.04690 0.00007 0.00006 -0.09813 64 2S -1.57226 -0.33786 0.00013 -0.00029 -0.07178 65 7 O 1S 0.00000 0.03101 0.03155 -0.03863 -0.01655 66 2S 0.00000 -0.03808 -0.05697 0.03087 -0.03541 67 2PX 0.00002 -0.22940 0.28293 -0.19875 -0.12418 68 2PY -0.00001 0.23250 -0.07353 -0.00960 0.06181 69 2PZ 0.08673 0.00000 -0.00001 0.00001 -0.00001 70 3S 0.00005 -0.43388 -0.45918 0.88638 0.50024 71 3PX 0.00003 -0.42154 0.70331 -0.30259 0.05135 72 3PY -0.00003 0.44815 -0.14548 -0.37185 -0.35552 73 3PZ 0.19678 0.00000 -0.00002 0.00001 0.00001 74 4XX 0.00000 0.00014 -0.00089 -0.00939 -0.04795 75 4YY 0.00000 0.01421 0.01570 0.00561 0.05201 76 4ZZ 0.00000 0.01795 0.00708 -0.03280 -0.05709 77 4XY 0.00000 -0.00789 -0.02012 -0.03954 -0.04423 78 4XZ -0.00373 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.01066 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.00000 -0.03924 -0.03522 0.13881 0.16930 81 2S -0.00009 0.60171 -0.24273 -1.32243 0.01130 82 9 H 1S 0.00000 -0.03912 0.03542 -0.13871 0.16896 83 2S 0.00006 0.59652 0.24231 1.32145 0.01189 31 32 33 34 35 V V V V V Eigenvalues -- 0.51542 0.52302 0.53604 0.58369 0.59645 1 1 C 1S -0.03581 0.00000 -0.06124 -0.01928 -0.03546 2 2S -0.05205 0.00000 0.09958 -0.67450 -0.27387 3 2PX 0.31160 0.00003 0.10776 -0.25582 -0.51672 4 2PY -0.28967 -0.00002 0.14967 0.04525 0.45723 5 2PZ -0.00005 0.65999 -0.00001 0.00003 -0.00001 6 3S -0.17918 -0.00004 1.25630 1.19016 0.94215 7 3PX -0.27881 -0.00004 0.31833 0.58209 1.25616 8 3PY 0.55707 0.00002 0.90279 -0.22168 -0.39845 9 3PZ 0.00004 -0.61604 0.00003 -0.00003 0.00002 10 4XX -0.05186 -0.00001 -0.02046 -0.03887 0.04586 11 4YY -0.02515 -0.00001 -0.02815 -0.08154 -0.10377 12 4ZZ 0.01457 0.00000 0.02578 0.00984 0.01273 13 4XY 0.02055 0.00000 -0.02240 -0.10088 -0.01233 14 4XZ 0.00000 0.01358 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.03380 0.00000 0.00000 -0.00001 16 2 O 1S 0.00524 0.00000 0.00806 0.01602 0.00748 17 2S -0.25801 -0.00002 -0.11376 -0.03678 -0.01081 18 2PX 0.04363 0.00000 0.01890 -0.10260 -0.14281 19 2PY -0.23599 -0.00002 -0.25469 0.21995 0.15956 20 2PZ -0.00001 0.12561 0.00000 -0.00001 0.00001 21 3S 0.94866 0.00009 0.45566 -0.43806 -0.67760 22 3PX -0.07774 -0.00001 0.31666 0.28141 0.29360 23 3PY 0.24440 0.00002 0.04389 -0.17079 -0.13339 24 3PZ -0.00002 0.15208 0.00000 0.00001 0.00001 25 4XX -0.01083 0.00000 0.02248 -0.06192 -0.11042 26 4YY -0.01784 0.00000 -0.00554 -0.01163 0.01332 27 4ZZ -0.11646 -0.00001 -0.04742 0.03675 0.03927 28 4XY 0.00716 0.00000 0.06371 0.04254 0.03991 29 4XZ 0.00000 -0.02248 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00387 0.00000 0.00000 0.00000 31 3 C 1S -0.02532 0.00000 0.00012 0.00209 0.00001 32 2S 0.26413 0.00001 -0.00128 -0.06622 -0.00001 33 2PX -0.64592 -0.00004 0.00031 -0.07242 -0.00004 34 2PY -0.00029 -0.00001 -0.86758 0.00021 -0.02697 35 2PZ -0.00002 0.23337 0.00003 -0.00001 0.00004 36 3S -0.48693 -0.00003 0.00195 0.14384 -0.00009 37 3PX 1.27350 0.00008 -0.00033 0.65066 0.00092 38 3PY 0.00059 0.00002 1.51290 -0.00189 0.08785 39 3PZ 0.00005 -0.63103 -0.00004 0.00002 -0.00011 40 4XX 0.00072 0.00000 -0.00012 0.05235 0.00015 41 4YY -0.02925 0.00000 0.00030 0.01327 -0.00006 42 4ZZ -0.02360 0.00000 -0.00005 -0.05768 -0.00007 43 4XY -0.00003 0.00000 -0.06470 -0.00012 0.03155 44 4XZ 0.00000 0.04916 0.00000 0.00000 0.00001 45 4YZ 0.00000 -0.00007 0.00000 0.00000 0.00000 46 4 C 1S -0.03545 0.00000 0.06132 -0.01945 0.03548 47 2S -0.05237 0.00000 -0.10020 -0.67508 0.27188 48 2PX 0.31228 0.00002 -0.10811 -0.25718 0.51722 49 2PY 0.28925 0.00002 0.14977 -0.04567 0.45536 50 2PZ -0.00003 0.65981 -0.00002 -0.00001 -0.00002 51 3S -0.18741 0.00000 -1.25480 1.19239 -0.93878 52 3PX -0.28443 -0.00001 -0.31480 0.58724 -1.25591 53 3PY -0.55083 -0.00005 0.90454 0.22186 -0.39388 54 3PZ 0.00004 -0.61558 0.00006 0.00000 0.00004 55 4XX -0.05187 0.00000 0.02050 -0.03834 -0.04591 56 4YY -0.02496 0.00000 0.02816 -0.08234 0.10362 57 4ZZ 0.01446 0.00000 -0.02579 0.00991 -0.01276 58 4XY -0.02050 0.00000 -0.02240 0.10074 -0.01148 59 4XZ 0.00000 0.01347 0.00000 0.00000 0.00000 60 4YZ 0.00000 -0.03384 0.00000 0.00000 0.00001 61 5 H 1S -0.16072 0.16316 0.00015 -0.22806 -0.00023 62 2S -0.10002 0.16195 0.00023 -0.14078 -0.00008 63 6 H 1S -0.16070 -0.16318 0.00014 -0.22804 -0.00028 64 2S -0.10000 -0.16196 0.00022 -0.14077 -0.00014 65 7 O 1S 0.00518 0.00000 -0.00810 0.01607 -0.00749 66 2S -0.25770 -0.00001 0.11472 -0.03697 0.01089 67 2PX 0.04398 0.00000 -0.01949 -0.10320 0.14279 68 2PY 0.23518 0.00001 -0.25569 -0.22005 0.15850 69 2PZ -0.00002 0.12564 0.00001 0.00001 0.00001 70 3S 0.94897 0.00003 -0.45982 -0.43957 0.67633 71 3PX -0.08055 0.00000 -0.31600 0.28339 -0.29361 72 3PY -0.24443 0.00000 0.04594 0.17026 -0.13229 73 3PZ 0.00000 0.15211 -0.00001 -0.00002 0.00002 74 4XX -0.01096 0.00000 -0.02219 -0.06243 0.11041 75 4YY -0.01776 0.00000 0.00514 -0.01140 -0.01352 76 4ZZ -0.11640 0.00000 0.04792 0.03680 -0.03914 77 4XY -0.00701 0.00000 0.06405 -0.04246 0.03932 78 4XZ 0.00000 -0.02243 0.00000 0.00001 -0.00001 79 4YZ 0.00000 -0.00380 0.00000 0.00000 0.00000 80 8 H 1S -0.16906 0.00000 0.17211 -0.36276 0.22899 81 2S 0.24239 0.00002 -0.52083 0.18631 -0.19480 82 9 H 1S -0.16973 -0.00001 -0.17146 -0.36204 -0.22989 83 2S 0.24538 0.00001 0.51987 0.18578 0.19515 36 37 38 39 40 V V V V V Eigenvalues -- 0.62279 0.68293 0.73430 0.81365 0.82021 1 1 C 1S 0.00000 0.00000 -0.00599 -0.02459 0.00000 2 2S 0.00002 0.00001 0.24861 -0.32704 -0.00004 3 2PX 0.00001 0.00000 0.31310 -0.19855 -0.00009 4 2PY 0.00000 0.00007 0.28474 -0.06560 -0.00010 5 2PZ 0.75286 0.28849 -0.00001 0.00000 -0.02296 6 3S -0.00003 -0.00019 0.42172 0.35322 0.00039 7 3PX -0.00004 -0.00011 -0.70038 0.40087 0.00042 8 3PY 0.00000 -0.00023 -1.00485 0.12823 0.00049 9 3PZ -1.25197 -0.38310 0.00001 0.00000 0.00691 10 4XX 0.00000 0.00000 -0.06445 -0.07996 -0.00001 11 4YY 0.00001 -0.00002 0.06105 -0.04128 0.00001 12 4ZZ 0.00000 0.00001 0.00476 0.04404 0.00000 13 4XY 0.00000 0.00000 -0.06999 0.01998 0.00000 14 4XZ 0.02193 0.04290 0.00000 -0.00001 0.02974 15 4YZ -0.01393 0.05929 0.00000 0.00000 0.00487 16 2 O 1S 0.00000 0.00000 0.00235 -0.00841 0.00000 17 2S 0.00000 -0.00002 0.06068 0.28956 0.00004 18 2PX 0.00000 0.00001 0.16426 0.28080 0.00002 19 2PY -0.00001 -0.00001 0.19232 -0.14360 -0.00002 20 2PZ 0.07016 -0.25948 0.00000 -0.00001 0.13498 21 3S 0.00004 0.00006 0.03011 -0.40844 -0.00016 22 3PX -0.00002 -0.00001 -0.06943 -0.19684 0.00002 23 3PY 0.00002 0.00002 0.08610 0.22943 -0.00002 24 3PZ 0.11494 -0.03176 -0.00001 0.00003 -0.29100 25 4XX 0.00000 -0.00001 0.09154 0.03082 0.00000 26 4YY 0.00000 0.00000 -0.01613 0.14161 0.00001 27 4ZZ 0.00000 -0.00001 -0.01383 0.09275 0.00002 28 4XY 0.00000 0.00000 0.04629 0.00499 0.00001 29 4XZ -0.02875 0.00248 0.00000 0.00000 -0.04908 30 4YZ 0.03243 0.03346 0.00000 0.00000 -0.04970 31 3 C 1S 0.00000 0.00000 0.02318 0.07608 0.00001 32 2S 0.00001 0.00000 0.36903 -0.16234 -0.00003 33 2PX -0.00001 0.00001 -0.07484 -0.32200 -0.00003 34 2PY 0.00001 -0.00001 -0.00027 0.00060 -0.00003 35 2PZ -0.00023 -0.65434 -0.00003 0.00011 -0.88420 36 3S -0.00001 0.00000 -0.78818 0.12613 0.00004 37 3PX 0.00000 -0.00002 -0.48970 0.83116 0.00009 38 3PY -0.00001 0.00004 0.00191 -0.00163 0.00006 39 3PZ 0.00061 1.94046 0.00007 -0.00023 1.77480 40 4XX 0.00000 0.00000 -0.06497 0.07977 0.00001 41 4YY 0.00000 0.00000 0.11510 -0.09954 -0.00002 42 4ZZ 0.00000 0.00000 0.04650 0.08207 0.00001 43 4XY 0.00000 0.00000 0.00021 -0.00035 0.00001 44 4XZ -0.00001 -0.10894 0.00000 -0.00002 0.18441 45 4YZ -0.00347 0.00019 0.00000 0.00001 -0.00038 46 4 C 1S 0.00000 0.00001 -0.00591 -0.02460 0.00000 47 2S 0.00002 -0.00002 0.24823 -0.32679 -0.00005 48 2PX 0.00001 0.00000 0.31198 -0.19922 0.00004 49 2PY 0.00000 0.00007 -0.28525 0.06737 -0.00008 50 2PZ -0.75298 0.28876 0.00001 0.00000 -0.02276 51 3S -0.00003 0.00017 0.42276 0.35840 -0.00029 52 3PX -0.00003 0.00011 -0.69551 0.40597 -0.00030 53 3PY 0.00000 -0.00026 1.00562 -0.13613 0.00044 54 3PZ 1.25198 -0.38359 -0.00002 0.00001 0.00636 55 4XX 0.00000 0.00000 -0.06398 -0.07994 0.00000 56 4YY 0.00000 0.00002 0.06083 -0.04091 -0.00003 57 4ZZ 0.00000 -0.00001 0.00465 0.04398 0.00001 58 4XY 0.00000 -0.00001 0.07043 -0.01979 -0.00001 59 4XZ -0.02194 0.04274 0.00000 0.00000 0.02974 60 4YZ -0.01386 -0.05940 0.00000 0.00000 -0.00495 61 5 H 1S -0.00001 -0.35303 0.19718 0.59621 0.64572 62 2S -0.00029 -0.66810 0.31376 -0.68417 -1.59211 63 6 H 1S 0.00001 0.35305 0.19717 0.59636 -0.64559 64 2S 0.00030 0.66809 0.31385 -0.68457 1.59193 65 7 O 1S 0.00000 0.00000 0.00237 -0.00837 0.00000 66 2S -0.00001 0.00003 0.06082 0.28949 0.00003 67 2PX 0.00001 -0.00001 0.16345 0.28086 0.00003 68 2PY 0.00001 0.00001 -0.19316 0.14262 0.00002 69 2PZ -0.07029 -0.25966 -0.00002 -0.00001 0.13490 70 3S 0.00006 -0.00008 0.02848 -0.40966 0.00005 71 3PX -0.00002 0.00001 -0.07017 -0.19634 -0.00005 72 3PY -0.00002 0.00002 -0.08494 -0.22784 -0.00008 73 3PZ -0.11498 -0.03189 0.00001 0.00003 -0.29090 74 4XX 0.00001 0.00001 0.09120 0.03069 0.00000 75 4YY 0.00000 0.00001 -0.01594 0.14159 0.00002 76 4ZZ -0.00001 0.00001 -0.01374 0.09276 0.00000 77 4XY 0.00000 0.00000 -0.04664 -0.00475 0.00001 78 4XZ 0.02880 0.00235 -0.00001 0.00001 -0.04901 79 4YZ 0.03232 -0.03341 0.00000 -0.00001 0.04997 80 8 H 1S 0.00000 0.00006 -0.38366 -0.09219 0.00002 81 2S -0.00002 0.00008 -0.51172 0.21578 -0.00029 82 9 H 1S 0.00001 -0.00003 -0.38424 -0.09207 -0.00003 83 2S -0.00002 -0.00009 -0.51212 0.21140 0.00034 41 42 43 44 45 V V V V V Eigenvalues -- 0.83611 0.87419 0.89748 0.96950 0.99001 1 1 C 1S -0.01183 0.01484 0.01555 0.00000 0.01410 2 2S 0.07122 -0.79346 0.06628 0.00001 0.78575 3 2PX -0.53209 0.35196 0.15963 0.00000 -0.09563 4 2PY -0.66324 0.42045 0.05045 0.00001 0.23163 5 2PZ 0.00002 -0.00001 0.00000 0.06326 0.00002 6 3S 2.24017 1.93272 0.00487 -0.00006 -1.40907 7 3PX 2.63608 -0.81796 -0.27275 -0.00004 1.69903 8 3PY 3.32323 -1.14310 -0.05975 -0.00006 0.21278 9 3PZ 0.00002 0.00002 -0.00001 -0.43386 -0.00003 10 4XX -0.01057 -0.02108 0.08682 0.00000 0.16600 11 4YY 0.13886 -0.02687 0.00718 0.00000 0.00394 12 4ZZ -0.00908 -0.06601 -0.04476 0.00000 -0.01284 13 4XY -0.02509 0.12464 0.01913 0.00000 0.06644 14 4XZ -0.00001 0.00000 0.00000 0.00124 -0.00001 15 4YZ 0.00000 0.00000 0.00000 0.01305 0.00000 16 2 O 1S 0.00748 -0.01253 0.00133 0.00000 0.00909 17 2S 0.07006 -0.01031 -0.26336 0.00003 -0.14779 18 2PX -0.03775 -0.00197 -0.13654 0.00001 -0.17014 19 2PY 0.02339 -0.10580 0.28828 -0.00002 0.05894 20 2PZ -0.00003 0.00000 0.00000 -0.66291 -0.00001 21 3S -0.76468 0.14914 0.20569 -0.00004 -0.02096 22 3PX 0.20785 0.03827 0.01940 -0.00003 0.50956 23 3PY -0.31759 0.39734 -0.46750 0.00003 -0.23211 24 3PZ 0.00005 0.00000 0.00000 0.85134 0.00001 25 4XX 0.02085 -0.05642 -0.11176 0.00001 -0.07960 26 4YY -0.02633 0.05006 -0.08470 0.00000 0.01561 27 4ZZ 0.04581 -0.01015 -0.08540 0.00001 -0.05951 28 4XY 0.06368 -0.01427 -0.06617 0.00000 -0.05491 29 4XZ 0.00001 0.00000 0.00000 0.05574 0.00001 30 4YZ 0.00001 0.00000 0.00000 -0.00572 0.00000 31 3 C 1S 0.00008 -0.01071 -0.00969 0.00000 0.00005 32 2S -0.00005 0.06402 -1.22282 0.00001 0.00071 33 2PX -0.00027 0.03033 -0.48347 -0.00001 -0.00014 34 2PY -0.06799 -0.00018 0.00100 0.00001 -0.15653 35 2PZ 0.00007 0.00001 0.00000 -0.00014 -0.00002 36 3S -0.00031 -0.31173 3.10341 0.00000 -0.00155 37 3PX 0.00086 0.12170 0.38196 0.00000 0.00095 38 3PY 0.15358 -0.00007 -0.00085 -0.00004 0.57202 39 3PZ -0.00007 -0.00001 0.00000 0.00034 0.00008 40 4XX 0.00010 0.04062 -0.05987 0.00000 0.00002 41 4YY -0.00005 -0.03822 -0.08395 0.00000 0.00008 42 4ZZ 0.00009 -0.03565 0.02140 0.00001 0.00002 43 4XY 0.02166 -0.00009 -0.00018 0.00000 -0.01730 44 4XZ -0.00003 0.00000 0.00000 -0.00029 -0.00001 45 4YZ 0.00000 0.00000 0.00000 -0.12616 0.00000 46 4 C 1S 0.01179 0.01483 0.01553 0.00000 -0.01412 47 2S -0.07071 -0.79388 0.06584 0.00002 -0.78496 48 2PX 0.52913 0.35126 0.15984 0.00001 0.09574 49 2PY -0.66467 -0.42230 -0.05102 0.00000 0.23152 50 2PZ 0.00001 0.00000 -0.00001 -0.06322 0.00002 51 3S -2.24031 1.92991 0.00436 0.00006 1.40848 52 3PX -2.62396 -0.81815 -0.27527 0.00004 -1.69676 53 3PY 3.33115 1.15081 0.06197 -0.00004 0.21786 54 3PZ 0.00005 0.00000 0.00001 0.43352 0.00002 55 4XX 0.01026 -0.02182 0.08653 0.00001 -0.16565 56 4YY -0.13865 -0.02648 0.00723 0.00000 -0.00430 57 4ZZ 0.00922 -0.06594 -0.04473 0.00000 0.01294 58 4XY -0.02540 -0.12465 -0.01940 0.00000 0.06704 59 4XZ -0.00001 0.00000 0.00000 -0.00119 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.01300 0.00000 61 5 H 1S 0.00044 -0.07121 0.36401 0.00021 0.00008 62 2S -0.00033 0.09783 -1.19888 -0.00049 0.00035 63 6 H 1S 0.00065 -0.07121 0.36401 -0.00020 0.00011 64 2S -0.00061 0.09780 -1.19889 0.00048 0.00041 65 7 O 1S -0.00748 -0.01255 0.00133 0.00000 -0.00909 66 2S -0.06928 -0.01040 -0.26342 -0.00001 0.14808 67 2PX 0.03846 -0.00149 -0.13707 -0.00001 0.17079 68 2PY 0.02337 0.10586 -0.28786 -0.00001 0.05849 69 2PZ -0.00003 0.00001 0.00000 0.66239 0.00003 70 3S 0.76263 0.15036 0.20626 0.00002 0.02006 71 3PX -0.20923 0.03680 0.01984 0.00004 -0.51046 72 3PY -0.31698 -0.39805 0.46723 0.00002 -0.23063 73 3PZ 0.00005 0.00000 0.00000 -0.85059 -0.00003 74 4XX -0.02031 -0.05637 -0.11135 0.00000 0.07928 75 4YY 0.02619 0.04996 -0.08497 -0.00001 -0.01520 76 4ZZ -0.04552 -0.01020 -0.08543 -0.00001 0.05958 77 4XY 0.06372 0.01465 0.06625 0.00000 -0.05533 78 4XZ 0.00001 0.00000 0.00000 -0.05578 0.00000 79 4YZ -0.00001 0.00000 0.00000 -0.00561 0.00000 80 8 H 1S 0.21508 0.39973 0.11101 0.00001 -0.59538 81 2S -2.36852 -1.77683 -0.29708 0.00001 -0.73194 82 9 H 1S -0.21576 0.40014 0.11137 -0.00001 0.59479 83 2S 2.37023 -1.77366 -0.29571 -0.00002 0.73337 46 47 48 49 50 V V V V V Eigenvalues -- 1.02675 1.05117 1.06935 1.14509 1.20202 1 1 C 1S -0.00745 0.02627 0.00000 -0.00197 0.01333 2 2S -0.80653 0.86159 -0.00013 0.11481 0.27762 3 2PX 0.22382 0.05077 0.00004 -0.08120 -0.08774 4 2PY -0.26338 -0.00854 -0.00005 -0.07341 0.14008 5 2PZ 0.00000 -0.00001 0.01096 0.00000 0.00000 6 3S 4.19607 -4.03012 0.00065 -1.05632 -0.69630 7 3PX 0.10188 -1.93472 -0.00009 -0.27624 -0.78486 8 3PY 2.23088 -1.74050 0.00035 0.64851 -0.41543 9 3PZ 0.00001 -0.00002 0.12938 -0.00004 0.00000 10 4XX 0.01459 0.06100 0.00001 0.01520 -0.04484 11 4YY 0.03825 -0.01876 0.00000 0.02196 0.08694 12 4ZZ -0.06647 0.02372 -0.00001 -0.05771 -0.07136 13 4XY 0.00230 -0.03077 0.00000 0.14127 0.02939 14 4XZ 0.00001 0.00002 -0.08465 0.00000 -0.00001 15 4YZ -0.00002 -0.00001 0.12574 0.00000 0.00001 16 2 O 1S -0.00749 -0.00518 0.00000 -0.02784 -0.01069 17 2S -0.49404 -0.08897 -0.00009 -0.45129 -0.22952 18 2PX -0.21216 0.10713 -0.00005 0.37911 0.29879 19 2PY 0.32448 0.38892 0.00007 0.28499 -0.24114 20 2PZ -0.00013 -0.00001 0.57402 -0.00002 0.00001 21 3S 0.90172 1.01577 0.00022 1.35409 0.30619 22 3PX 0.57367 -0.64191 0.00010 -0.92748 -1.01572 23 3PY -0.62931 -0.39074 -0.00012 -0.43333 0.34171 24 3PZ 0.00019 0.00001 -0.95240 0.00003 -0.00001 25 4XX -0.20880 0.03860 -0.00004 -0.25770 -0.06716 26 4YY -0.12979 0.05539 -0.00002 0.03555 -0.14593 27 4ZZ -0.13048 -0.16892 -0.00003 -0.20419 0.04465 28 4XY 0.00269 -0.02628 0.00000 -0.02800 -0.00223 29 4XZ -0.00001 -0.00001 0.09358 0.00000 0.00001 30 4YZ -0.00002 0.00000 0.10063 -0.00001 0.00000 31 3 C 1S 0.00004 -0.00007 0.00000 0.02631 -0.09379 32 2S 0.00025 -0.00086 0.00002 0.47221 -1.53104 33 2PX -0.00046 -0.00015 0.00000 0.09235 0.14587 34 2PY -0.22754 -0.05928 -0.00003 -0.00019 0.00009 35 2PZ 0.00001 0.00003 -0.13657 0.00000 0.00000 36 3S -0.00064 0.00112 -0.00003 -0.49144 3.80152 37 3PX 0.00143 -0.00028 -0.00002 -0.15287 -0.22392 38 3PY 0.89228 -0.35314 0.00018 0.00028 -0.00008 39 3PZ -0.00013 -0.00013 1.13087 -0.00003 0.00003 40 4XX -0.00001 0.00006 0.00001 0.33476 -0.06137 41 4YY -0.00010 -0.00036 0.00001 -0.03324 -0.05816 42 4ZZ 0.00012 0.00009 -0.00001 -0.13324 -0.06003 43 4XY 0.05301 0.10084 0.00000 -0.00064 -0.00004 44 4XZ 0.00002 0.00000 -0.15505 0.00001 0.00000 45 4YZ -0.00001 0.00000 0.00041 0.00000 -0.00001 46 4 C 1S 0.00746 -0.02628 0.00000 -0.00196 0.01340 47 2S 0.80638 -0.86200 0.00015 0.11498 0.27862 48 2PX -0.22433 -0.05077 -0.00003 -0.08120 -0.08841 49 2PY -0.26277 -0.00843 -0.00005 0.07332 -0.13966 50 2PZ 0.00001 -0.00001 0.01089 0.00000 0.00000 51 3S -4.19444 4.03037 -0.00072 -1.05512 -0.70100 52 3PX -0.09522 1.92935 0.00008 -0.27538 -0.78362 53 3PY 2.23183 -1.74604 0.00031 -0.64806 0.42021 54 3PZ 0.00003 -0.00005 0.12978 0.00004 0.00001 55 4XX -0.01452 -0.06125 -0.00001 0.01445 -0.04488 56 4YY -0.03832 0.01892 0.00000 0.02269 0.08707 57 4ZZ 0.06654 -0.02371 0.00001 -0.05771 -0.07139 58 4XY 0.00247 -0.03044 -0.00001 -0.14125 -0.02885 59 4XZ 0.00001 0.00002 -0.08520 0.00000 0.00001 60 4YZ 0.00002 0.00001 -0.12551 0.00001 0.00000 61 5 H 1S 0.00038 -0.00002 -0.24182 -0.07964 -0.34123 62 2S 0.00000 -0.00037 -0.24772 0.31039 -0.61955 63 6 H 1S 0.00031 -0.00007 0.24182 -0.07966 -0.34122 64 2S -0.00002 -0.00047 0.24774 0.31038 -0.61952 65 7 O 1S 0.00752 0.00519 0.00000 -0.02781 -0.01070 66 2S 0.49464 0.08917 0.00007 -0.45090 -0.22930 67 2PX 0.21303 -0.10629 0.00007 0.37820 0.30001 68 2PY 0.32384 0.38962 0.00005 -0.28534 0.24020 69 2PZ -0.00009 0.00000 0.57452 -0.00001 0.00000 70 3S -0.90343 -1.01566 -0.00015 1.35182 0.30548 71 3PX -0.57467 0.64164 -0.00014 -0.92552 -1.01725 72 3PY -0.62774 -0.39356 -0.00009 0.43543 -0.33895 73 3PZ 0.00014 -0.00001 -0.95344 0.00002 0.00000 74 4XX 0.20904 -0.03858 0.00003 -0.25760 -0.06715 75 4YY 0.12987 -0.05521 0.00002 0.03532 -0.14590 76 4ZZ 0.13068 0.16902 0.00002 -0.20392 0.04475 77 4XY 0.00231 -0.02641 0.00000 0.02906 0.00190 78 4XZ -0.00001 -0.00001 0.09339 0.00000 -0.00001 79 4YZ 0.00002 0.00000 -0.10097 0.00000 0.00001 80 8 H 1S -0.11844 0.47062 0.00003 0.07215 -0.22684 81 2S -0.00500 0.36624 0.00003 0.20744 -0.24608 82 9 H 1S 0.11834 -0.47080 -0.00002 0.07142 -0.22653 83 2S 0.00449 -0.36633 -0.00002 0.20665 -0.24625 51 52 53 54 55 V V V V V Eigenvalues -- 1.36127 1.39304 1.41135 1.45100 1.53345 1 1 C 1S -0.01917 0.00000 0.00000 0.00000 0.00278 2 2S -0.09833 0.00000 0.00000 -0.00005 -0.16823 3 2PX -0.07332 -0.00002 0.00000 0.00001 0.05835 4 2PY 0.06068 0.00002 -0.00001 0.00001 -0.15416 5 2PZ 0.00002 -0.04010 -0.01335 0.18163 0.00000 6 3S 0.71374 0.00008 -0.00003 0.00044 -0.79490 7 3PX -0.20233 -0.00006 0.00002 0.00018 0.35810 8 3PY 2.03880 0.00042 -0.00003 0.00005 1.18950 9 3PZ 0.00007 -0.21121 0.06800 -0.04287 -0.00001 10 4XX -0.10957 -0.00003 -0.00001 0.00001 -0.20123 11 4YY 0.03172 0.00001 0.00001 0.00002 0.06271 12 4ZZ 0.01759 0.00001 0.00000 -0.00002 0.07841 13 4XY 0.09789 0.00002 -0.00001 -0.00001 -0.10248 14 4XZ -0.00005 0.20667 0.40122 -0.29439 0.00001 15 4YZ -0.00002 -0.04891 -0.22347 -0.54536 -0.00002 16 2 O 1S -0.01083 0.00000 0.00000 0.00001 0.04373 17 2S -0.33465 -0.00007 -0.00007 0.00010 0.46591 18 2PX 0.54321 0.00011 -0.00002 -0.00003 0.18283 19 2PY 0.05884 0.00001 -0.00002 0.00001 0.22613 20 2PZ 0.00006 -0.11416 0.11387 0.07337 0.00000 21 3S 0.65982 0.00012 0.00018 -0.00030 -1.57392 22 3PX -1.69076 -0.00038 0.00009 0.00016 -0.88598 23 3PY -0.39184 -0.00009 0.00007 -0.00003 -1.06765 24 3PZ -0.00013 0.25126 -0.35129 -0.21807 -0.00001 25 4XX -0.23212 -0.00003 -0.00001 0.00005 0.30057 26 4YY -0.01230 -0.00002 -0.00004 0.00002 -0.04209 27 4ZZ -0.00071 0.00001 -0.00001 0.00001 0.15797 28 4XY 0.08594 0.00002 -0.00001 0.00001 0.24161 29 4XZ 0.00006 -0.35513 -0.30763 0.03050 -0.00001 30 4YZ 0.00005 -0.20214 0.24200 -0.06725 0.00004 31 3 C 1S -0.00005 0.00000 0.00000 0.00000 -0.03570 32 2S -0.00051 -0.00006 0.00000 0.00001 -0.48806 33 2PX -0.00024 -0.00001 0.00000 0.00001 -0.27896 34 2PY -0.18894 -0.00003 0.00003 0.00000 0.00072 35 2PZ -0.00001 -0.00048 0.02547 -0.14794 0.00000 36 3S -0.00060 0.00023 0.00001 -0.00009 3.05119 37 3PX -0.00135 -0.00002 0.00000 0.00001 -0.39548 38 3PY -1.07686 -0.00019 0.00013 0.00003 0.00089 39 3PZ 0.00015 0.00126 0.16035 0.76010 -0.00002 40 4XX 0.00035 -0.00002 0.00001 0.00000 -0.27484 41 4YY -0.00049 0.00004 -0.00001 -0.00001 0.37277 42 4ZZ 0.00001 -0.00002 0.00000 0.00001 -0.04168 43 4XY 0.17844 0.00003 -0.00002 0.00000 0.00091 44 4XZ -0.00002 0.00133 -0.13911 -0.04598 0.00000 45 4YZ -0.00011 0.58677 0.00089 -0.00081 -0.00005 46 4 C 1S 0.01913 0.00001 0.00000 0.00000 0.00273 47 2S 0.09836 0.00005 0.00001 0.00007 -0.16890 48 2PX 0.07342 0.00002 0.00001 -0.00001 0.05887 49 2PY 0.06020 0.00001 -0.00001 0.00000 0.15413 50 2PZ 0.00001 0.04055 -0.01309 0.18150 0.00001 51 3S -0.71415 -0.00023 0.00005 -0.00044 -0.78902 52 3PX 0.20754 0.00000 -0.00002 -0.00022 0.35543 53 3PY 2.03891 0.00038 -0.00001 0.00010 -1.19402 54 3PZ -0.00004 0.21091 0.06828 -0.04341 0.00000 55 4XX 0.11009 0.00000 0.00003 -0.00001 -0.20079 56 4YY -0.03219 0.00000 -0.00001 -0.00002 0.06234 57 4ZZ -0.01756 0.00001 -0.00002 0.00002 0.07848 58 4XY 0.09731 0.00001 0.00000 0.00000 0.10344 59 4XZ 0.00002 -0.20847 0.40127 -0.29217 -0.00002 60 4YZ 0.00004 -0.04724 0.22220 0.54633 0.00001 61 5 H 1S -0.00001 0.00006 -0.04191 -0.07555 -0.16206 62 2S -0.00013 -0.00092 0.05802 -0.34996 -0.38647 63 6 H 1S 0.00003 -0.00009 0.04191 0.07556 -0.16207 64 2S -0.00004 0.00086 -0.05803 0.34997 -0.38648 65 7 O 1S 0.01077 0.00000 0.00001 -0.00001 0.04380 66 2S 0.33363 0.00007 0.00009 -0.00016 0.46719 67 2PX -0.54313 -0.00008 0.00002 0.00003 0.18189 68 2PY 0.06031 0.00000 -0.00002 0.00003 -0.22677 69 2PZ 0.00001 0.11370 0.11427 0.07315 -0.00001 70 3S -0.65622 -0.00015 -0.00023 0.00047 -1.57822 71 3PX 1.68962 0.00023 -0.00007 -0.00013 -0.88266 72 3PY -0.39749 -0.00005 0.00008 -0.00011 1.07146 73 3PZ -0.00003 -0.25076 -0.35192 -0.21763 0.00002 74 4XX 0.23249 0.00006 0.00001 -0.00007 0.29952 75 4YY 0.01164 -0.00002 0.00004 -0.00004 -0.04056 76 4ZZ 0.00044 0.00001 0.00003 -0.00002 0.15820 77 4XY 0.08515 0.00002 -0.00001 0.00002 -0.24277 78 4XZ -0.00007 0.35531 -0.30745 0.02971 0.00001 79 4YZ 0.00003 -0.20209 -0.24162 0.06773 0.00005 80 8 H 1S -0.32029 -0.00006 -0.00001 -0.00001 0.52763 81 2S -0.47910 -0.00009 -0.00002 -0.00003 0.49453 82 9 H 1S 0.31985 0.00007 0.00000 -0.00002 0.52761 83 2S 0.47855 0.00010 0.00001 0.00000 0.49367 56 57 58 59 60 V V V V V Eigenvalues -- 1.57861 1.67370 1.71414 1.86918 1.90654 1 1 C 1S 0.00000 0.03724 -0.00774 0.00521 0.01510 2 2S 0.00003 0.65259 -0.02290 0.15380 0.39874 3 2PX -0.00001 -0.01773 0.07567 -0.18988 0.22932 4 2PY 0.00001 0.06314 -0.03195 0.05366 -0.00265 5 2PZ -0.10620 0.00001 0.00000 0.00001 0.00000 6 3S -0.00004 -5.22303 0.73253 -0.20965 0.00276 7 3PX -0.00009 -2.62799 0.14897 -0.19647 -0.33305 8 3PY -0.00016 -2.78548 -0.35493 -0.13495 -0.08341 9 3PZ 0.13185 -0.00006 0.00001 -0.00001 0.00000 10 4XX 0.00001 -0.00134 0.14957 0.10074 -0.41435 11 4YY 0.00000 -0.01709 0.03520 -0.14035 0.06621 12 4ZZ 0.00000 -0.07105 -0.22326 0.10355 0.36330 13 4XY 0.00003 -0.08055 -0.04387 0.57215 0.09326 14 4XZ 0.38781 -0.00005 0.00000 -0.00001 0.00000 15 4YZ 0.02575 -0.00003 -0.00001 -0.00002 -0.00001 16 2 O 1S -0.00001 -0.07353 0.06293 -0.01138 -0.00112 17 2S -0.00005 -1.15768 0.82470 0.13002 0.59954 18 2PX -0.00002 -0.02992 -0.00329 -0.09541 -0.13233 19 2PY -0.00002 -0.20375 0.01043 0.03369 0.18393 20 2PZ -0.02015 0.00000 0.00000 0.00000 0.00000 21 3S 0.00018 3.81702 -2.81673 -0.10450 -1.19463 22 3PX 0.00005 -0.35207 0.06189 -0.31235 -0.03248 23 3PY 0.00010 1.09344 -0.72808 -0.08488 -0.45248 24 3PZ -0.12905 0.00000 0.00001 0.00001 -0.00001 25 4XX -0.00002 -0.27264 0.33494 0.01488 -0.10072 26 4YY 0.00001 -0.57606 0.47600 0.07633 0.15758 27 4ZZ -0.00003 0.00800 -0.23942 -0.07467 0.21608 28 4XY -0.00002 0.04348 -0.07503 0.09161 -0.05202 29 4XZ -0.22565 0.00003 0.00000 0.00002 0.00001 30 4YZ 0.43852 -0.00002 -0.00001 -0.00001 -0.00001 31 3 C 1S 0.00000 -0.00006 -0.06000 -0.01270 -0.06190 32 2S 0.00001 -0.00172 -0.88393 -0.22107 -0.51728 33 2PX 0.00003 0.00073 -0.00103 -0.03746 -0.02538 34 2PY 0.00000 0.33071 -0.00037 0.00095 -0.03092 35 2PZ 0.00017 0.00001 0.00000 0.00000 0.00000 36 3S -0.00018 0.00692 3.16798 0.82818 2.12778 37 3PX 0.00002 -0.00220 -1.08849 -0.06054 -0.60486 38 3PY 0.00000 0.61795 0.00004 -0.00030 0.03260 39 3PZ -0.00034 -0.00010 -0.00001 -0.00005 0.00002 40 4XX 0.00001 0.00072 0.27743 -0.42793 0.27948 41 4YY -0.00003 0.00014 0.03419 0.41274 -0.39669 42 4ZZ 0.00002 -0.00098 -0.29693 -0.00098 0.14719 43 4XY 0.00000 -0.07902 0.00008 0.00286 -0.06900 44 4XZ -0.00037 0.00002 0.00000 -0.00002 0.00001 45 4YZ -0.26050 -0.00001 0.00000 -0.00003 0.00000 46 4 C 1S 0.00000 -0.03728 -0.00755 0.00518 0.01660 47 2S 0.00001 -0.65271 -0.02005 0.15341 0.43473 48 2PX -0.00001 0.01820 0.07559 -0.19032 0.24939 49 2PY -0.00001 0.06323 0.03136 -0.05370 0.03347 50 2PZ 0.10612 0.00001 0.00001 0.00000 -0.00001 51 3S 0.00010 5.22435 0.70606 -0.20420 -0.30154 52 3PX -0.00003 2.61881 0.13700 -0.19226 -0.45611 53 3PY 0.00003 -2.79164 0.36921 0.13028 0.34864 54 3PZ -0.13179 -0.00010 -0.00002 0.00001 0.00000 55 4XX -0.00001 0.00142 0.14993 0.09797 -0.41381 56 4YY 0.00000 0.01786 0.03480 -0.13770 0.06447 57 4ZZ 0.00002 0.07006 -0.22361 0.10348 0.36801 58 4XY -0.00003 -0.08056 0.04403 -0.57255 -0.11736 59 4XZ -0.38782 -0.00005 -0.00003 0.00002 0.00001 60 4YZ 0.02685 0.00003 0.00000 0.00000 -0.00001 61 5 H 1S -0.00013 -0.00012 -0.15326 -0.00853 -0.31778 62 2S 0.00028 -0.00026 -0.23856 -0.11352 -0.13121 63 6 H 1S 0.00015 -0.00014 -0.15326 -0.00856 -0.31776 64 2S -0.00023 -0.00033 -0.23855 -0.11356 -0.13119 65 7 O 1S 0.00000 0.07375 0.06258 -0.01148 0.00407 66 2S -0.00005 1.16052 0.81988 0.13155 0.54610 67 2PX -0.00001 0.02896 -0.00329 -0.09413 -0.18206 68 2PY 0.00002 -0.20348 -0.00979 -0.03518 -0.11000 69 2PZ 0.02009 0.00001 0.00000 -0.00001 0.00001 70 3S 0.00015 -3.82660 -2.80008 -0.10734 -1.14005 71 3PX 0.00003 0.35543 0.06203 -0.31365 0.01655 72 3PY -0.00008 1.09439 0.72319 0.08869 0.34469 73 3PZ 0.12921 -0.00002 -0.00002 0.00002 -0.00001 74 4XX -0.00001 0.27398 0.33450 0.01570 -0.16003 75 4YY 0.00001 0.57784 0.47266 0.07448 0.24872 76 4ZZ -0.00004 -0.00923 -0.23920 -0.07374 0.18522 77 4XY 0.00002 0.04503 0.07562 -0.09147 0.05448 78 4XZ 0.22712 0.00002 0.00000 0.00000 0.00000 79 4YZ 0.43785 0.00001 -0.00002 -0.00004 0.00000 80 8 H 1S -0.00005 0.23590 -0.15649 -0.42296 -0.06468 81 2S -0.00002 1.02305 -0.19118 0.07311 -0.22431 82 9 H 1S -0.00007 -0.23695 -0.15537 -0.42448 -0.01125 83 2S -0.00006 -1.02403 -0.18560 0.07125 -0.14949 61 62 63 64 65 V V V V V Eigenvalues -- 1.90889 1.93892 1.99437 2.03632 2.17784 1 1 C 1S -0.00848 0.01690 0.00000 0.00870 0.04859 2 2S -0.19919 0.00377 -0.00002 0.13268 0.42481 3 2PX -0.11269 -0.03704 -0.00001 0.06657 0.10445 4 2PY 0.14298 -0.29943 0.00000 0.20066 0.29490 5 2PZ 0.00000 0.00000 0.02640 0.00000 -0.00006 6 3S 1.34467 -1.93186 0.00016 -0.03925 -0.68429 7 3PX 0.58690 -0.85342 0.00006 0.10966 -0.48095 8 3PY 1.18138 -1.47147 0.00011 -0.15338 -0.43357 9 3PZ 0.00002 -0.00003 0.03493 -0.00001 -0.00016 10 4XX 0.03896 0.18305 -0.00001 0.36867 0.02423 11 4YY 0.00251 -0.18162 0.00001 -0.41657 -0.40181 12 4ZZ -0.05861 -0.06041 -0.00001 0.15517 0.55812 13 4XY -0.12505 0.20979 0.00002 -0.13405 -0.12379 14 4XZ 0.00001 -0.00001 0.15292 0.00001 0.00005 15 4YZ 0.00002 -0.00004 -0.01221 -0.00002 -0.00059 16 2 O 1S -0.02344 -0.01816 0.00000 0.02406 0.02307 17 2S 0.17611 -0.08951 -0.00001 0.38020 -0.18516 18 2PX 0.23516 0.12037 -0.00001 0.27776 -0.02984 19 2PY 0.30984 -0.04895 0.00000 0.09864 -0.11178 20 2PZ 0.00000 0.00001 0.18635 0.00001 0.00005 21 3S -0.11347 0.62324 0.00000 -1.11590 0.02938 22 3PX -0.21065 -0.25141 0.00003 -0.44139 -0.28295 23 3PY -0.43498 0.35904 -0.00001 -0.47176 -0.01114 24 3PZ 0.00000 -0.00002 -0.56834 -0.00002 -0.00019 25 4XX 0.27776 -0.37751 0.00002 0.01170 0.03125 26 4YY -0.42917 0.20713 -0.00002 0.06811 0.01543 27 4ZZ 0.11635 0.10507 -0.00001 0.10661 0.00850 28 4XY 0.01255 -0.41592 0.00002 -0.19611 0.02580 29 4XZ 0.00001 -0.00002 -0.19679 -0.00002 -0.00024 30 4YZ 0.00002 -0.00003 -0.48441 -0.00002 -0.00036 31 3 C 1S 0.00667 -0.00018 0.00000 -0.05789 -0.02061 32 2S 0.05771 0.00022 0.00000 0.04517 -0.57022 33 2PX 0.00170 -0.00090 0.00001 -0.25302 0.05022 34 2PY -0.27488 -0.20719 0.00000 0.00142 -0.00163 35 2PZ 0.00000 0.00001 0.09568 0.00000 0.00000 36 3S -0.23254 0.00350 -0.00007 1.64734 1.20928 37 3PX 0.06794 0.00011 -0.00001 0.01371 -0.76734 38 3PY 0.28540 0.10380 0.00002 -0.00101 0.00357 39 3PZ 0.00001 0.00002 1.55350 0.00005 0.00000 40 4XX -0.03490 -0.00178 -0.00002 -0.31236 0.36507 41 4YY 0.04699 0.00069 0.00002 -0.18047 0.36615 42 4ZZ -0.01581 0.00069 -0.00001 0.51886 -0.68548 43 4XY -0.60205 -0.42533 0.00002 0.00223 -0.00402 44 4XZ 0.00000 0.00002 0.58854 0.00002 0.00006 45 4YZ 0.00000 -0.00001 -0.00057 -0.00002 -0.00078 46 4 C 1S 0.00487 -0.01693 0.00000 0.00867 0.04528 47 2S 0.10615 -0.00373 0.00002 0.13029 0.37635 48 2PX 0.05835 0.03629 0.00000 0.06515 0.08397 49 2PY 0.13784 -0.29983 0.00001 -0.20054 -0.29823 50 2PZ 0.00000 0.00000 0.02633 0.00000 0.00007 51 3S -1.31003 1.93187 -0.00015 -0.03169 -0.47189 52 3PX -0.49432 0.84967 -0.00007 0.11319 -0.38685 53 3PY 1.13610 -1.47387 0.00011 0.14905 0.32506 54 3PZ 0.00002 -0.00004 0.03514 0.00000 0.00018 55 4XX 0.05609 -0.18039 0.00000 0.37067 0.06254 56 4YY -0.01856 0.17950 0.00001 -0.41765 -0.40091 57 4ZZ -0.02385 0.06007 -0.00002 0.15421 0.51429 58 4XY -0.10421 0.21152 -0.00003 0.13098 0.12839 59 4XZ 0.00000 -0.00001 0.15339 -0.00001 0.00003 60 4YZ -0.00001 0.00002 0.01191 -0.00002 -0.00056 61 5 H 1S 0.03466 -0.00088 -0.67942 -0.41648 0.22146 62 2S 0.01418 -0.00027 -0.41295 -0.12648 -0.09801 63 6 H 1S 0.03466 -0.00084 0.67945 -0.41642 0.22150 64 2S 0.01420 -0.00026 0.41296 -0.12646 -0.09802 65 7 O 1S 0.02318 0.01824 0.00000 0.02403 0.02527 66 2S -0.30175 0.09094 -0.00002 0.38158 -0.20081 67 2PX -0.19824 -0.11959 -0.00002 0.27890 -0.01222 68 2PY 0.34315 -0.04862 0.00001 -0.10064 0.12364 69 2PZ 0.00000 0.00000 0.18678 0.00000 -0.00005 70 3S 0.36722 -0.62762 0.00009 -1.11873 -0.01232 71 3PX 0.20795 0.25117 0.00001 -0.44113 -0.28577 72 3PY -0.52201 0.35982 -0.00005 0.47468 0.01309 73 3PZ 0.00000 -0.00002 -0.56937 -0.00002 0.00017 74 4XX -0.24769 0.37520 -0.00002 0.01329 0.05353 75 4YY 0.38392 -0.20489 0.00003 0.06699 0.01781 76 4ZZ -0.16157 -0.10462 -0.00002 0.10685 -0.01600 77 4XY 0.00337 -0.41689 0.00000 0.19785 -0.02259 78 4XZ 0.00001 -0.00001 -0.19578 0.00000 0.00034 79 4YZ -0.00001 0.00001 0.48569 0.00001 -0.00038 80 8 H 1S -0.23351 0.36892 -0.00004 0.15937 0.22606 81 2S -0.30769 0.43690 -0.00003 -0.07278 -0.25000 82 9 H 1S 0.23964 -0.36871 0.00000 0.15933 0.22733 83 2S 0.34979 -0.43676 0.00004 -0.07385 -0.28775 66 67 68 69 70 V V V V V Eigenvalues -- 2.17851 2.18689 2.21495 2.34541 2.38385 1 1 C 1S 0.04051 0.00006 0.00001 0.00000 0.00000 2 2S 0.60805 0.00064 0.00015 -0.00003 -0.00003 3 2PX 0.24866 0.00019 0.00008 -0.00001 -0.00001 4 2PY -0.04766 0.00029 -0.00004 0.00000 0.00000 5 2PZ -0.00004 0.06756 0.06493 0.09305 -0.04331 6 3S -2.70209 -0.00160 -0.00065 0.00003 0.00008 7 3PX -1.18100 -0.00089 -0.00029 0.00004 0.00004 8 3PY -1.39392 -0.00092 -0.00034 0.00005 0.00006 9 3PZ -0.00010 0.13911 0.10575 0.39163 -0.09834 10 4XX -0.48553 -0.00009 -0.00018 0.00000 0.00002 11 4YY 0.00118 -0.00047 0.00006 -0.00001 0.00001 12 4ZZ 0.53703 0.00077 0.00012 0.00002 -0.00003 13 4XY 0.08592 -0.00010 0.00002 -0.00001 0.00000 14 4XZ -0.00014 -0.01692 0.39633 0.50354 -0.31146 15 4YZ -0.00009 0.51873 -0.18350 0.47289 0.05746 16 2 O 1S -0.02877 0.00002 -0.00001 0.00000 0.00000 17 2S 0.20059 -0.00011 0.00011 0.00000 -0.00001 18 2PX -0.22545 -0.00009 -0.00007 0.00000 0.00001 19 2PY 0.14846 -0.00008 0.00006 0.00000 -0.00001 20 2PZ 0.00000 -0.04599 0.01349 0.08639 -0.06843 21 3S 0.53181 0.00009 0.00008 -0.00006 0.00000 22 3PX 0.04799 -0.00033 0.00007 -0.00001 0.00000 23 3PY 0.02012 -0.00004 -0.00001 -0.00003 0.00001 24 3PZ -0.00002 0.17162 -0.06998 -0.32690 0.28353 25 4XX -0.28964 -0.00007 -0.00013 0.00001 0.00003 26 4YY -0.03012 0.00003 0.00002 -0.00001 0.00001 27 4ZZ 0.31168 0.00011 0.00011 0.00001 -0.00003 28 4XY 0.04409 0.00003 0.00000 0.00001 0.00000 29 4XZ -0.00030 0.27202 0.63476 0.20248 -0.17464 30 4YZ -0.00013 0.35238 0.11667 -0.42801 0.51191 31 3 C 1S 0.00076 -0.00003 0.00000 0.00000 0.00000 32 2S 0.02193 -0.00063 0.00006 -0.00002 0.00000 33 2PX -0.00198 0.00003 -0.00001 0.00000 0.00000 34 2PY -0.03932 -0.00001 -0.00002 0.00000 0.00001 35 2PZ 0.00001 0.00019 0.00535 -0.00012 0.04345 36 3S -0.04618 0.00148 -0.00011 0.00007 0.00000 37 3PX 0.02935 -0.00085 0.00008 -0.00003 0.00000 38 3PY 0.05001 0.00002 0.00001 0.00000 0.00000 39 3PZ 0.00003 -0.00312 -0.20982 0.00043 -0.14515 40 4XX -0.01401 0.00036 -0.00004 0.00001 -0.00001 41 4YY -0.01438 0.00044 -0.00004 0.00001 0.00000 42 4ZZ 0.02652 -0.00075 0.00008 -0.00001 0.00001 43 4XY -0.08452 -0.00004 -0.00002 0.00000 0.00001 44 4XZ -0.00011 0.00645 0.44034 -0.00127 0.83951 45 4YZ -0.00020 0.70752 -0.00820 -0.33987 -0.00250 46 4 C 1S -0.04408 0.00004 -0.00002 0.00000 0.00000 47 2S -0.63919 0.00023 -0.00023 -0.00001 0.00002 48 2PX -0.25612 0.00003 -0.00009 -0.00001 0.00002 49 2PY -0.02335 -0.00033 0.00003 0.00001 0.00001 50 2PZ 0.00000 -0.06624 0.06650 -0.09253 -0.04337 51 3S 2.74592 0.00038 0.00080 -0.00005 -0.00005 52 3PX 1.20971 -0.00002 0.00039 0.00000 -0.00002 53 3PY -1.42782 -0.00012 -0.00042 0.00000 0.00004 54 3PZ -0.00005 -0.13702 0.10977 -0.39085 -0.09964 55 4XX 0.48079 0.00021 0.00018 -0.00002 -0.00002 56 4YY 0.03085 -0.00044 0.00003 -0.00002 -0.00001 57 4ZZ -0.57824 0.00041 -0.00026 0.00004 0.00002 58 4XY 0.07381 0.00017 0.00002 0.00001 0.00000 59 4XZ -0.00019 0.02622 0.39801 -0.49956 -0.31484 60 4YZ -0.00019 0.52250 0.16974 0.47513 -0.05745 61 5 H 1S -0.00865 -0.00106 -0.12743 0.00022 -0.35197 62 2S 0.00381 0.00170 0.14173 -0.00025 0.19905 63 6 H 1S -0.00872 0.00150 0.12738 -0.00021 0.35197 64 2S 0.00385 -0.00194 -0.14171 0.00024 -0.19905 65 7 O 1S 0.02685 0.00004 0.00001 0.00000 0.00000 66 2S -0.18490 -0.00020 -0.00005 0.00001 0.00003 67 2PX 0.22671 0.00005 0.00008 0.00000 -0.00001 68 2PY 0.13829 0.00016 0.00003 0.00000 0.00000 69 2PZ -0.00003 0.04588 0.01282 -0.08596 -0.06886 70 3S -0.53254 -0.00037 -0.00014 -0.00005 -0.00005 71 3PX -0.02547 -0.00033 0.00000 -0.00002 0.00003 72 3PY 0.01951 0.00009 0.00000 0.00003 0.00002 73 3PZ 0.00009 -0.17204 -0.06691 0.32516 0.28558 74 4XX 0.28667 0.00014 0.00012 -0.00001 -0.00003 75 4YY 0.02862 0.00006 -0.00001 -0.00002 -0.00002 76 4ZZ -0.31118 -0.00010 -0.00011 0.00004 0.00006 77 4XY 0.04519 -0.00002 0.00003 0.00000 -0.00001 78 4XZ -0.00016 -0.25750 0.64084 -0.20113 -0.17787 79 4YZ -0.00008 0.34894 -0.12515 -0.42528 -0.51401 80 8 H 1S -0.02553 0.00025 -0.00003 0.00001 0.00000 81 2S 0.49743 -0.00011 0.00017 0.00001 -0.00001 82 9 H 1S 0.00781 0.00024 -0.00001 0.00002 -0.00001 83 2S -0.47631 -0.00046 -0.00011 0.00002 0.00003 71 72 73 74 75 V V V V V Eigenvalues -- 2.52190 2.52894 2.67725 2.70585 2.73184 1 1 C 1S 0.00000 0.03633 -0.01390 0.02687 -0.10691 2 2S 0.00003 -0.27126 0.01718 -0.17438 0.30948 3 2PX 0.00004 -0.26260 0.28075 -0.31077 0.27515 4 2PY -0.00002 0.11549 -0.35377 0.17982 0.42368 5 2PZ 0.02472 0.00000 0.00000 0.00000 0.00002 6 3S 0.00009 -0.51130 0.98107 -0.49906 3.93072 7 3PX 0.00004 -0.39440 0.85062 -0.16363 1.20590 8 3PY 0.00002 -0.05034 0.17561 0.19983 1.78949 9 3PZ -0.02941 -0.00001 0.00001 -0.00001 0.00004 10 4XX 0.00002 -0.34906 0.51690 -0.10240 -0.09157 11 4YY 0.00000 0.13724 -0.57756 -0.04881 0.78748 12 4ZZ -0.00003 0.36411 -0.08338 0.20803 -0.82588 13 4XY -0.00002 -0.08242 -0.04103 0.31878 0.14496 14 4XZ -0.42296 -0.00003 0.00001 -0.00004 0.00001 15 4YZ 0.56267 0.00004 -0.00001 0.00006 0.00003 16 2 O 1S 0.00001 -0.06298 0.05749 -0.04568 0.01108 17 2S 0.00009 -0.85478 0.75943 -0.24396 0.55744 18 2PX 0.00000 -0.00552 0.03363 0.00313 -0.07930 19 2PY 0.00000 -0.08133 0.03312 0.07739 0.06567 20 2PZ -0.01226 0.00000 0.00000 0.00000 0.00000 21 3S -0.00027 2.75763 -2.41073 1.06138 -1.61979 22 3PX 0.00001 -0.13715 0.11128 -0.30259 0.73722 23 3PY -0.00009 1.15622 -0.94006 0.07277 -0.51543 24 3PZ 0.09893 -0.00001 0.00002 0.00001 0.00001 25 4XX -0.00005 0.00067 -0.13717 0.68623 -0.28432 26 4YY 0.00002 0.35077 -0.31115 -0.54952 0.02674 27 4ZZ 0.00005 -0.68088 0.61294 -0.36356 0.27341 28 4XY -0.00002 -0.00926 -0.09336 0.08834 0.20383 29 4XZ -0.54733 -0.00002 -0.00001 -0.00002 -0.00002 30 4YZ -0.03293 -0.00001 0.00002 0.00001 0.00001 31 3 C 1S -0.00001 0.08635 -0.00015 0.01588 -0.00020 32 2S 0.00000 -0.27265 -0.00082 0.08596 -0.00035 33 2PX -0.00004 0.55155 -0.00081 0.02522 -0.00078 34 2PY 0.00000 -0.00138 -0.60212 -0.00078 -0.12575 35 2PZ -0.00003 0.00001 0.00001 0.00000 0.00000 36 3S 0.00025 -2.26160 0.00193 -0.51136 0.00496 37 3PX -0.00007 0.88914 -0.00145 -0.03956 -0.00035 38 3PY 0.00001 -0.00108 -0.67245 0.00052 0.13056 39 3PZ -0.00009 0.00002 0.00003 0.00000 0.00005 40 4XX -0.00001 -0.45669 0.00216 0.48007 -0.00212 41 4YY 0.00005 -0.02868 -0.00194 -0.67455 0.00354 42 4ZZ -0.00005 0.66369 -0.00056 0.20263 -0.00158 43 4XY 0.00000 0.00043 0.83726 -0.00221 0.00642 44 4XZ 0.00072 0.00000 0.00000 0.00000 0.00000 45 4YZ -0.33527 0.00000 0.00000 0.00001 0.00000 46 4 C 1S 0.00000 0.03642 0.01398 0.02785 0.10679 47 2S 0.00003 -0.27085 -0.01700 -0.17642 -0.30767 48 2PX 0.00005 -0.26296 -0.28247 -0.31271 -0.27134 49 2PY 0.00003 -0.11479 -0.35312 -0.17421 0.42595 50 2PZ -0.02502 0.00001 0.00000 0.00001 0.00002 51 3S 0.00003 -0.51283 -0.98253 -0.53190 -3.92656 52 3PX 0.00002 -0.39505 -0.85074 -0.17264 -1.19984 53 3PY 0.00002 0.05206 0.17753 -0.18398 1.79474 54 3PZ 0.02902 0.00002 0.00002 0.00001 0.00006 55 4XX 0.00004 -0.34905 -0.51797 -0.10236 0.09250 56 4YY -0.00002 0.13702 0.57801 -0.05513 -0.78744 57 4ZZ -0.00004 0.36453 0.08376 0.21548 0.82451 58 4XY 0.00002 0.08453 -0.03835 -0.31759 0.14471 59 4XZ 0.42339 0.00004 0.00002 0.00006 0.00003 60 4YZ 0.56107 0.00003 0.00002 0.00007 -0.00004 61 5 H 1S -0.00060 -0.03545 0.00010 -0.08027 0.00038 62 2S 0.00025 0.19536 -0.00035 0.15192 -0.00097 63 6 H 1S 0.00061 -0.03544 0.00011 -0.08027 0.00040 64 2S -0.00031 0.19536 -0.00034 0.15192 -0.00093 65 7 O 1S 0.00001 -0.06299 -0.05757 -0.04573 -0.01061 66 2S 0.00009 -0.85547 -0.75924 -0.24768 -0.55458 67 2PX 0.00000 -0.00507 -0.03301 0.00380 0.07967 68 2PY 0.00000 0.08142 0.03271 -0.07700 0.06597 69 2PZ 0.01219 0.00000 0.00000 0.00000 0.00000 70 3S -0.00028 2.75967 2.41116 1.07222 1.60754 71 3PX 0.00001 -0.14079 -0.11615 -0.30751 -0.73794 72 3PY 0.00010 -1.15668 -0.93889 -0.07499 -0.51099 73 3PZ -0.09795 0.00003 0.00004 0.00000 0.00002 74 4XX -0.00003 0.00059 0.13808 0.68816 0.27970 75 4YY 0.00002 0.35129 0.31057 -0.54994 -0.02346 76 4ZZ 0.00005 -0.68136 -0.61336 -0.36521 -0.26968 77 4XY 0.00002 0.01039 -0.09216 -0.09184 0.20496 78 4XZ 0.54635 0.00001 -0.00001 0.00002 -0.00004 79 4YZ -0.03606 -0.00004 -0.00005 0.00000 -0.00001 80 8 H 1S -0.00001 0.13986 -0.03869 -0.01597 0.24727 81 2S 0.00000 -0.12939 -0.15351 0.09675 -0.55702 82 9 H 1S 0.00000 0.13970 0.03827 -0.01825 -0.24685 83 2S 0.00001 -0.12921 0.15393 0.10095 0.55573 76 77 78 79 80 V V V V V Eigenvalues -- 2.82445 2.87590 3.08704 3.91598 3.97633 1 1 C 1S 0.01997 -0.00147 -0.02633 0.08030 0.04148 2 2S -0.20708 0.01706 0.18019 -0.50786 -0.41597 3 2PX -0.36689 0.21313 0.31697 0.02887 0.08877 4 2PY 0.08702 -0.33677 -0.29483 -0.01363 0.09032 5 2PZ -0.00001 -0.00001 0.00000 0.00000 0.00001 6 3S -0.71744 -0.13085 0.78000 -0.79378 2.72255 7 3PX -0.39759 0.30877 0.83056 -0.36408 1.79112 8 3PY 0.24508 -0.22013 -0.32837 0.04501 0.94311 9 3PZ -0.00002 0.00000 0.00000 -0.00001 0.00003 10 4XX -0.45786 0.41408 0.37337 0.36345 0.25634 11 4YY 0.19446 -0.50971 -0.35348 0.29194 0.31928 12 4ZZ 0.17091 0.00996 -0.14383 0.37963 0.09234 13 4XY 0.15477 0.59285 -0.81421 -0.13889 0.06798 14 4XZ -0.00001 0.00002 0.00000 0.00001 0.00001 15 4YZ -0.00001 -0.00002 -0.00001 -0.00001 0.00001 16 2 O 1S -0.00398 -0.02918 0.01031 -0.36496 0.40991 17 2S 0.05826 -0.04032 0.14858 -0.27022 0.45093 18 2PX 0.05849 -0.04758 0.02944 0.06179 -0.05161 19 2PY 0.04597 0.01867 -0.03208 -0.14059 0.18227 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.09053 0.33882 -0.66274 4.14703 -5.07653 22 3PX -1.21792 0.54024 1.19887 0.02662 0.65780 23 3PY -0.36086 0.13507 0.16900 0.84735 -0.86040 24 3PZ 0.00000 0.00000 0.00002 -0.00001 0.00002 25 4XX 0.27314 0.03664 -0.58219 -1.22832 1.17149 26 4YY -0.25210 -0.04957 0.44735 -1.07575 1.27314 27 4ZZ -0.00884 -0.16142 0.07661 -1.26873 1.52038 28 4XY -0.85275 0.64790 0.46817 0.14466 0.12907 29 4XZ 0.00001 0.00000 -0.00002 0.00000 -0.00001 30 4YZ 0.00000 0.00000 0.00001 0.00000 0.00001 31 3 C 1S -0.09154 -0.00006 0.00010 -0.12465 0.00002 32 2S 0.24624 0.00111 0.00041 1.05865 -0.00009 33 2PX -0.40994 -0.00031 0.00026 0.16780 -0.00014 34 2PY 0.00156 0.43529 0.34206 -0.00015 -0.07329 35 2PZ -0.00001 -0.00001 -0.00001 0.00000 -0.00001 36 3S 1.95804 0.00244 -0.00088 -1.82011 -0.00372 37 3PX -0.46948 -0.00007 0.00116 0.72010 0.00050 38 3PY 0.00072 0.53364 0.63362 -0.00074 -0.51219 39 3PZ -0.00001 0.00000 -0.00001 0.00002 0.00006 40 4XX -0.20605 -0.00113 -0.00098 -0.60428 -0.00007 41 4YY 0.56885 0.00182 0.00123 -0.44870 0.00081 42 4ZZ -0.50663 -0.00053 0.00037 -0.57678 0.00009 43 4XY 0.00114 -0.49858 -0.51143 0.00026 -0.08096 44 4XZ 0.00001 0.00001 0.00001 0.00000 0.00000 45 4YZ -0.00002 -0.00001 0.00000 0.00000 0.00000 46 4 C 1S 0.01985 0.00159 0.02636 0.08023 -0.04160 47 2S -0.20568 -0.01749 -0.17957 -0.50766 0.41728 48 2PX -0.36525 -0.21504 -0.31726 0.02874 -0.08858 49 2PY -0.08516 -0.33651 -0.29345 0.01349 0.09047 50 2PZ 0.00002 0.00000 0.00001 0.00000 0.00001 51 3S -0.71097 0.12841 -0.77918 -0.78743 -2.72203 52 3PX -0.39501 -0.31013 -0.83131 -0.36053 -1.78821 53 3PY -0.24633 -0.22036 -0.32554 -0.04608 0.94860 54 3PZ 0.00002 0.00001 0.00002 0.00002 0.00006 55 4XX -0.45714 -0.41174 -0.37751 0.36382 -0.25662 56 4YY 0.19470 0.50698 0.35780 0.29086 -0.32024 57 4ZZ 0.16967 -0.00933 0.14372 0.37924 -0.09284 58 4XY -0.15429 0.59493 -0.81156 0.13840 0.06805 59 4XZ 0.00002 0.00003 0.00002 -0.00001 0.00002 60 4YZ -0.00001 0.00001 0.00002 -0.00001 -0.00001 61 5 H 1S 0.01027 -0.00007 -0.00007 0.22776 0.00022 62 2S -0.17352 -0.00001 0.00019 -0.02135 0.00010 63 6 H 1S 0.01027 -0.00006 -0.00007 0.22776 0.00023 64 2S -0.17353 0.00000 0.00019 -0.02134 0.00015 65 7 O 1S -0.00391 0.02917 -0.01034 -0.36429 -0.41065 66 2S 0.06058 0.04072 -0.14885 -0.26946 -0.45146 67 2PX 0.05822 0.04759 -0.02933 0.06199 0.05213 68 2PY -0.04613 0.01861 -0.03161 0.14001 0.18249 69 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 70 3S -0.09795 -0.34012 0.66229 4.13891 5.08456 71 3PX -1.21493 -0.54331 -1.19779 0.02539 -0.65976 72 3PY 0.36743 0.13858 0.17249 -0.84623 -0.86000 73 3PZ 0.00001 0.00000 0.00003 0.00002 0.00004 74 4XX 0.27645 -0.03195 0.58407 -1.22698 -1.17320 75 4YY -0.25741 0.04447 -0.45003 -1.07288 -1.27628 76 4ZZ -0.00733 0.16155 -0.07676 -1.26622 -1.52300 77 4XY 0.84952 0.65015 0.46448 -0.14422 0.12866 78 4XZ -0.00004 0.00000 -0.00005 0.00000 -0.00001 79 4YZ 0.00000 -0.00001 0.00000 -0.00001 -0.00001 80 8 H 1S 0.03081 0.23797 -0.29873 0.04776 0.02941 81 2S 0.00710 -0.14861 0.08778 0.00804 -0.58471 82 9 H 1S 0.03194 -0.23819 0.29855 0.04770 -0.02907 83 2S 0.00551 0.14926 -0.08781 0.00688 0.58451 81 82 83 V V V Eigenvalues -- 4.13497 4.29658 4.34971 1 1 C 1S -0.31645 -0.03523 0.33012 2 2S 2.10168 0.38160 -1.97868 3 2PX -0.13172 -0.00722 0.15088 4 2PY 0.14297 0.04538 0.27445 5 2PZ 0.00000 0.00000 0.00001 6 3S 0.38691 0.25731 -1.81859 7 3PX -0.15047 -0.07004 0.02573 8 3PY 0.04532 -0.21756 -0.42114 9 3PZ 0.00000 0.00001 -0.00001 10 4XX -1.34985 -0.23755 1.43377 11 4YY -1.19589 -0.18380 1.68593 12 4ZZ -1.18042 -0.14803 1.19168 13 4XY -0.00869 0.00980 -0.05609 14 4XZ 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00001 16 2 O 1S -0.12902 0.10290 -0.05913 17 2S -0.21676 -0.02269 0.05081 18 2PX -0.04069 0.01107 0.03957 19 2PY -0.03547 0.06614 -0.05176 20 2PZ 0.00000 0.00000 0.00000 21 3S 1.75289 -1.20607 0.62570 22 3PX -0.16664 0.05444 0.28679 23 3PY 0.43505 0.02017 0.03590 24 3PZ -0.00001 0.00000 0.00001 25 4XX -0.19666 0.43098 -0.45644 26 4YY -0.39198 0.55258 -0.21937 27 4ZZ -0.50285 0.26430 -0.11816 28 4XY -0.07956 0.17719 0.14834 29 4XZ 0.00001 0.00000 -0.00001 30 4YZ 0.00000 0.00000 0.00000 31 3 C 1S 0.05531 -0.46527 0.00017 32 2S -0.02241 2.68613 -0.00086 33 2PX 0.06626 0.15540 -0.00007 34 2PY 0.00000 -0.00057 0.02175 35 2PZ 0.00000 0.00000 0.00000 36 3S -1.37077 2.45206 -0.00016 37 3PX 0.51001 -0.08896 0.00018 38 3PY -0.00049 -0.00035 0.23848 39 3PZ 0.00000 0.00000 -0.00003 40 4XX 0.03408 -1.86558 0.00066 41 4YY 0.18333 -1.99443 0.00061 42 4ZZ 0.17959 -1.76208 0.00065 43 4XY 0.00015 0.00007 0.00445 44 4XZ 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 46 4 C 1S -0.31635 -0.03542 -0.33015 47 2S 2.10103 0.38297 1.97921 48 2PX -0.13194 -0.00751 -0.14988 49 2PY -0.14261 -0.04521 0.27498 50 2PZ 0.00000 0.00000 0.00001 51 3S 0.39111 0.25523 1.81888 52 3PX -0.14772 -0.07087 -0.02654 53 3PY -0.04672 0.21903 -0.42114 54 3PZ 0.00001 -0.00001 -0.00001 55 4XX -1.34917 -0.23857 -1.43409 56 4YY -1.19546 -0.18471 -1.68587 57 4ZZ -1.18020 -0.14870 -1.19192 58 4XY 0.00935 -0.00968 -0.05678 59 4XZ 0.00000 0.00000 0.00001 60 4YZ 0.00000 0.00000 -0.00001 61 5 H 1S 0.06662 0.09310 -0.00007 62 2S 0.08064 -0.53055 0.00017 63 6 H 1S 0.06662 0.09310 -0.00008 64 2S 0.08064 -0.53055 0.00015 65 7 O 1S -0.12859 0.10266 0.05925 66 2S -0.21628 -0.02301 -0.05068 67 2PX -0.04047 0.01118 -0.03950 68 2PY 0.03550 -0.06640 -0.05160 69 2PZ 0.00000 0.00000 0.00000 70 3S 1.74728 -1.20276 -0.62738 71 3PX -0.16688 0.05401 -0.28661 72 3PY -0.43342 -0.02136 0.03731 73 3PZ 0.00002 0.00000 0.00001 74 4XX -0.19526 0.42986 0.45740 75 4YY -0.39116 0.55303 0.21873 76 4ZZ -0.50127 0.26339 0.11862 77 4XY 0.07875 -0.17679 0.14763 78 4XZ -0.00001 0.00000 -0.00002 79 4YZ -0.00001 -0.00001 0.00000 80 8 H 1S 0.21069 -0.01034 0.16761 81 2S -0.25645 -0.15406 -0.28653 82 9 H 1S 0.21058 -0.01035 -0.16745 83 2S -0.25758 -0.15333 0.28661 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05138 2 2S -0.06610 0.33613 3 2PX 0.01886 -0.03196 0.33796 4 2PY -0.00653 0.01212 0.04654 0.42965 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.39568 6 3S -0.14461 0.24953 -0.07543 0.00084 0.00000 7 3PX 0.02136 -0.04390 0.08403 0.01363 0.00001 8 3PY -0.00374 0.00073 0.01190 0.09710 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.26631 10 4XX -0.01738 -0.00193 0.01666 -0.01828 0.00000 11 4YY -0.01990 0.00300 -0.01139 0.00648 0.00000 12 4ZZ -0.01080 -0.01800 -0.00260 0.00160 0.00000 13 4XY -0.00392 0.00824 -0.02056 -0.00549 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00085 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.01433 16 2 O 1S 0.00550 -0.00565 -0.03571 0.00824 0.00000 17 2S -0.00782 0.00616 0.08351 -0.02925 0.00000 18 2PX 0.06386 -0.13494 -0.30680 0.12975 0.00000 19 2PY -0.02765 0.06092 0.12689 -0.04196 0.00000 20 2PZ 0.00000 0.00000 -0.00001 0.00000 0.05821 21 3S 0.00326 -0.02152 0.06667 0.03616 -0.00001 22 3PX 0.03356 -0.06862 -0.16589 0.07127 0.00000 23 3PY -0.02243 0.04615 0.08987 -0.02947 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00563 25 4XX -0.00590 0.00986 0.00065 -0.00954 0.00000 26 4YY -0.00067 0.00143 0.00689 -0.00058 0.00000 27 4ZZ 0.00323 -0.00473 -0.00421 -0.00267 0.00000 28 4XY 0.00570 -0.01084 -0.01633 -0.00381 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 -0.01054 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00683 31 3 C 1S -0.00306 0.00591 0.00808 0.00837 0.00000 32 2S 0.00684 -0.01695 -0.01961 -0.02780 0.00000 33 2PX -0.01447 0.03488 0.03884 0.02267 0.00000 34 2PY -0.00150 0.00264 0.05111 -0.01729 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 -0.01734 36 3S 0.01006 -0.01207 -0.03140 -0.04239 0.00000 37 3PX -0.01040 0.01781 0.02400 0.01910 0.00000 38 3PY -0.00102 0.00364 0.04614 -0.00030 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.02458 40 4XX -0.00110 0.00293 0.01117 -0.00206 0.00000 41 4YY 0.00210 -0.00471 -0.01124 0.00465 0.00000 42 4ZZ -0.00105 0.00219 0.00348 -0.00214 0.00000 43 4XY -0.00069 0.00159 0.00284 0.00178 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00072 45 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00647 46 4 C 1S 0.02165 -0.04448 0.00217 -0.08763 0.00000 47 2S -0.04448 0.08337 -0.00522 0.17805 0.00001 48 2PX 0.00243 -0.00574 0.04633 -0.01778 0.00001 49 2PY 0.08760 -0.17798 0.01679 -0.30536 -0.00001 50 2PZ 0.00000 -0.00001 0.00000 -0.00001 0.33382 51 3S -0.00743 0.03089 0.00971 0.14753 0.00000 52 3PX -0.00484 0.01119 0.03350 -0.02550 0.00000 53 3PY 0.00751 -0.02381 -0.00246 -0.07055 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.21882 55 4XX 0.00447 -0.01051 -0.00116 -0.01568 0.00000 56 4YY -0.00512 0.00942 0.00217 0.00616 0.00000 57 4ZZ 0.00204 -0.00439 -0.00072 -0.00672 0.00000 58 4XY -0.00086 0.00210 -0.00929 -0.00394 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00627 60 4YZ 0.00000 0.00000 0.00000 0.00000 -0.01945 61 5 H 1S -0.00378 0.00885 0.01744 -0.00578 0.00507 62 2S -0.00389 0.00944 0.02190 0.00195 0.03008 63 6 H 1S -0.00378 0.00885 0.01744 -0.00577 -0.00507 64 2S -0.00390 0.00944 0.02190 0.00195 -0.03008 65 7 O 1S -0.00176 0.00443 0.00974 0.00243 0.00000 66 2S 0.00738 -0.01516 -0.02165 -0.01856 0.00000 67 2PX -0.00762 0.01762 -0.01854 0.05679 0.00000 68 2PY -0.02350 0.05767 0.02693 0.05064 0.00000 69 2PZ 0.00000 0.00000 0.00000 0.00000 -0.16134 70 3S -0.00282 -0.00153 -0.06304 0.02487 0.00001 71 3PX -0.00557 0.01107 -0.00944 0.03694 0.00000 72 3PY -0.01464 0.03913 0.02441 0.03226 0.00000 73 3PZ 0.00000 0.00000 0.00000 0.00000 -0.14926 74 4XX 0.00086 -0.00081 0.00204 -0.00192 0.00000 75 4YY 0.00132 -0.00243 0.00047 -0.00226 0.00000 76 4ZZ 0.00098 -0.00111 0.00076 -0.00408 0.00000 77 4XY -0.00131 0.00298 0.00200 0.00679 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00685 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00178 80 8 H 1S 0.01721 -0.03768 0.00471 -0.04868 0.00000 81 2S 0.01854 -0.03828 0.02411 -0.07697 -0.00001 82 9 H 1S -0.06939 0.13780 -0.17961 -0.19175 0.00000 83 2S -0.01925 0.04454 -0.14042 -0.15584 0.00000 6 7 8 9 10 6 3S 0.22808 7 3PX -0.04385 0.03428 8 3PY 0.01009 0.00022 0.03059 9 3PZ 0.00000 0.00001 0.00000 0.18191 10 4XX -0.00448 0.00195 -0.00324 0.00000 0.00257 11 4YY 0.00424 -0.00147 0.00024 0.00000 -0.00115 12 4ZZ -0.01118 0.00127 0.00078 0.00000 -0.00016 13 4XY 0.01114 -0.00562 0.00074 0.00000 -0.00072 14 4XZ 0.00000 0.00000 0.00000 -0.00043 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00979 0.00000 16 2 O 1S 0.02990 0.00672 0.01391 0.00000 -0.00605 17 2S -0.08036 -0.01977 -0.02992 0.00000 0.01479 18 2PX -0.06622 -0.07792 0.03843 0.00000 -0.01832 19 2PY 0.05148 -0.01265 0.04470 0.00000 0.02173 20 2PZ -0.00001 -0.00001 0.00000 0.01795 0.00000 21 3S -0.10935 -0.02500 -0.02441 -0.00001 0.01061 22 3PX -0.03326 -0.04129 0.01889 0.00000 -0.01042 23 3PY 0.03982 -0.00746 0.02881 0.00000 0.01447 24 3PZ -0.00001 -0.00001 0.00000 -0.01140 0.00000 25 4XX 0.00787 -0.00071 -0.00275 0.00000 0.00033 26 4YY 0.00080 -0.00009 0.00287 0.00000 0.00117 27 4ZZ -0.00122 0.00072 -0.00054 0.00000 -0.00048 28 4XY -0.00663 -0.00350 -0.00120 0.00000 -0.00059 29 4XZ 0.00000 0.00000 0.00000 -0.00669 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00375 0.00000 31 3 C 1S 0.00701 0.00437 0.00521 0.00000 -0.00074 32 2S -0.01487 -0.00470 -0.00956 0.00000 0.00239 33 2PX 0.06242 0.02268 -0.00724 0.00000 -0.00892 34 2PY -0.01934 0.04093 -0.03057 0.00000 -0.00208 35 2PZ 0.00000 0.00000 0.00000 -0.01129 0.00000 36 3S -0.00391 -0.00223 -0.01336 0.00000 -0.00001 37 3PX 0.02438 0.00899 -0.00049 0.00000 -0.00277 38 3PY -0.00862 0.01399 -0.00604 0.00000 0.00191 39 3PZ 0.00000 0.00000 0.00000 -0.02210 0.00000 40 4XX -0.00062 0.00320 -0.00014 0.00000 0.00079 41 4YY -0.00387 -0.00487 0.00171 0.00000 -0.00009 42 4ZZ 0.00380 0.00214 -0.00130 0.00000 -0.00042 43 4XY 0.00096 -0.00367 0.00285 0.00000 0.00089 44 4XZ 0.00000 0.00000 0.00000 0.00241 0.00000 45 4YZ 0.00000 0.00000 0.00000 -0.00497 0.00000 46 4 C 1S -0.00743 -0.00487 -0.00750 0.00000 0.00448 47 2S 0.03092 0.01128 0.02380 0.00000 -0.01053 48 2PX 0.00928 0.03359 0.00212 0.00000 -0.00107 49 2PY -0.14755 0.02518 -0.07068 0.00000 0.01567 50 2PZ 0.00000 0.00001 0.00000 0.21881 0.00000 51 3S -0.02109 0.01295 0.00808 0.00000 -0.00854 52 3PX 0.01289 0.00617 -0.00031 0.00000 0.00267 53 3PY -0.00811 0.00024 -0.00955 0.00000 0.00363 54 3PZ 0.00000 0.00000 0.00000 0.14544 0.00000 55 4XX -0.00849 0.00265 -0.00364 0.00000 0.00057 56 4YY 0.00709 -0.00188 0.00175 0.00000 0.00005 57 4ZZ -0.00196 -0.00095 -0.00109 0.00000 0.00035 58 4XY 0.00797 -0.00244 0.00099 0.00000 -0.00058 59 4XZ 0.00000 0.00000 0.00000 -0.00589 0.00000 60 4YZ 0.00000 0.00000 0.00000 -0.01371 0.00000 61 5 H 1S 0.01588 0.00967 -0.00637 0.00825 -0.00150 62 2S 0.01411 0.00935 -0.00284 0.03058 -0.00135 63 6 H 1S 0.01588 0.00967 -0.00637 -0.00824 -0.00150 64 2S 0.01411 0.00934 -0.00284 -0.03058 -0.00135 65 7 O 1S -0.02149 0.00075 -0.00937 0.00000 0.00006 66 2S 0.04413 0.00269 0.01852 0.00000 0.00012 67 2PX 0.01151 -0.03053 0.01073 0.00000 0.00150 68 2PY 0.12212 -0.04108 0.05212 0.00000 0.00161 69 2PZ 0.00000 -0.00001 0.00000 -0.15064 0.00000 70 3S 0.08064 -0.01818 0.03733 0.00001 -0.00343 71 3PX 0.00927 -0.01890 0.00888 0.00000 0.00086 72 3PY 0.07986 -0.02606 0.03481 0.00000 0.00183 73 3PZ 0.00000 -0.00001 0.00000 -0.13035 0.00000 74 4XX -0.00065 0.00166 -0.00103 0.00000 -0.00008 75 4YY -0.00707 0.00214 -0.00239 0.00000 0.00022 76 4ZZ -0.00100 -0.00045 -0.00102 0.00000 0.00022 77 4XY 0.00103 0.00194 0.00117 0.00000 -0.00052 78 4XZ 0.00000 0.00000 0.00000 -0.00384 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00286 0.00000 80 8 H 1S -0.06037 0.00592 -0.02216 0.00000 0.00420 81 2S -0.05432 0.00588 -0.02268 0.00000 0.00721 82 9 H 1S 0.13059 -0.05936 -0.04177 0.00000 0.00026 83 2S 0.05295 -0.03768 -0.03269 0.00000 0.00039 11 12 13 14 15 11 4YY 0.00110 12 4ZZ 0.00013 0.00117 13 4XY 0.00046 -0.00015 0.00269 14 4XZ 0.00000 0.00000 0.00000 0.00120 15 4YZ 0.00000 0.00000 0.00000 -0.00072 0.00112 16 2 O 1S 0.00201 0.00214 0.00684 0.00000 0.00000 17 2S -0.00454 -0.00430 -0.01567 0.00000 0.00000 18 2PX 0.00880 0.01167 0.01877 0.00000 0.00000 19 2PY -0.01674 -0.00417 0.01340 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.03121 -0.01857 21 3S -0.00200 -0.00258 -0.02216 0.00000 0.00000 22 3PX 0.00537 0.00599 0.00899 0.00000 0.00000 23 3PY -0.01109 -0.00308 0.00773 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.02259 -0.01493 25 4XX 0.00003 -0.00057 -0.00003 0.00000 0.00000 26 4YY -0.00093 -0.00014 0.00103 0.00000 0.00000 27 4ZZ 0.00021 0.00034 0.00019 0.00000 0.00000 28 4XY 0.00036 0.00073 0.00069 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 -0.00045 -0.00011 30 4YZ 0.00000 0.00000 0.00000 0.00117 -0.00049 31 3 C 1S 0.00084 -0.00065 -0.00222 0.00000 0.00000 32 2S -0.00199 0.00095 0.00517 0.00000 0.00000 33 2PX 0.00421 -0.00051 -0.00852 0.00000 0.00000 34 2PY 0.00312 -0.00152 -0.01169 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 -0.00039 0.00068 36 3S -0.00112 0.00126 0.00583 0.00000 0.00000 37 3PX 0.00152 -0.00065 -0.00386 0.00000 0.00000 38 3PY -0.00109 -0.00088 -0.00595 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00334 -0.00194 40 4XX -0.00034 -0.00038 0.00013 0.00000 0.00000 41 4YY 0.00007 0.00032 0.00002 0.00000 0.00000 42 4ZZ 0.00019 -0.00005 -0.00037 0.00000 0.00000 43 4XY -0.00079 -0.00005 0.00041 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 -0.00113 0.00054 45 4YZ 0.00000 0.00000 0.00000 -0.00073 0.00054 46 4 C 1S -0.00513 0.00204 0.00083 0.00000 0.00000 47 2S 0.00944 -0.00439 -0.00204 0.00000 0.00000 48 2PX 0.00212 -0.00070 0.00928 0.00000 0.00000 49 2PY -0.00615 0.00672 -0.00404 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 -0.00622 0.01948 51 3S 0.00714 -0.00196 -0.00792 0.00000 0.00000 52 3PX -0.00189 -0.00095 0.00242 0.00000 0.00000 53 3PY -0.00175 0.00109 0.00097 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 -0.00586 0.01375 55 4XX 0.00005 0.00035 0.00058 0.00000 0.00000 56 4YY -0.00012 -0.00043 -0.00037 0.00000 0.00000 57 4ZZ -0.00042 0.00028 -0.00007 0.00000 0.00000 58 4XY 0.00036 0.00006 0.00121 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00039 -0.00013 60 4YZ 0.00000 0.00000 0.00000 0.00013 -0.00069 61 5 H 1S 0.00043 -0.00019 -0.00094 -0.00301 0.00204 62 2S 0.00061 -0.00039 -0.00206 -0.00642 0.00433 63 6 H 1S 0.00043 -0.00019 -0.00094 0.00301 -0.00204 64 2S 0.00061 -0.00039 -0.00206 0.00642 -0.00433 65 7 O 1S -0.00129 -0.00027 -0.00049 0.00000 0.00000 66 2S 0.00213 0.00063 0.00087 0.00000 0.00000 67 2PX -0.00435 0.00011 -0.01029 0.00000 0.00000 68 2PY -0.00625 -0.00019 -0.00555 0.00000 0.00000 69 2PZ 0.00000 0.00000 0.00000 0.00619 -0.00033 70 3S 0.00332 0.00118 0.00116 0.00000 0.00000 71 3PX -0.00240 0.00004 -0.00593 0.00000 0.00000 72 3PY -0.00474 -0.00028 -0.00367 0.00000 0.00000 73 3PZ 0.00000 0.00000 0.00000 0.00493 -0.00206 74 4XX 0.00021 -0.00001 -0.00038 0.00000 0.00000 75 4YY 0.00009 -0.00006 0.00054 0.00000 0.00000 76 4ZZ -0.00024 0.00007 -0.00019 0.00000 0.00000 77 4XY 0.00046 -0.00019 0.00048 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 -0.00003 -0.00042 79 4YZ 0.00000 0.00000 0.00000 -0.00019 -0.00022 80 8 H 1S -0.00051 0.00094 -0.00724 0.00000 0.00000 81 2S -0.00330 0.00082 -0.00568 0.00000 0.00000 82 9 H 1S 0.00351 -0.00616 0.01660 0.00000 0.00000 83 2S 0.00220 -0.00165 0.01351 0.00000 0.00000 16 17 18 19 20 16 2 O 1S 2.07588 17 2S -0.17900 0.50760 18 2PX -0.01240 0.02304 0.53286 19 2PY 0.04019 -0.07716 -0.04093 0.65694 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.82961 21 3S -0.24441 0.59174 0.07287 -0.20875 0.00001 22 3PX -0.01149 0.02211 0.27852 -0.05318 -0.00001 23 3PY 0.02558 -0.04972 -0.04345 0.42365 0.00001 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.59744 25 4XX -0.01792 0.00329 -0.01086 -0.00354 0.00000 26 4YY -0.01287 -0.00756 0.00059 0.04045 0.00000 27 4ZZ -0.01114 -0.01114 0.00125 -0.00638 0.00000 28 4XY -0.00209 0.00457 0.02449 -0.00770 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 -0.01236 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.03148 31 3 C 1S 0.00237 -0.00391 -0.03352 -0.05571 0.00000 32 2S -0.00029 -0.00181 0.06819 0.12197 0.00000 33 2PX 0.02029 -0.04882 -0.11403 -0.20239 0.00000 34 2PY 0.02526 -0.06022 -0.18468 -0.21620 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00581 36 3S 0.03001 -0.07661 0.03714 0.09549 0.00000 37 3PX -0.00369 0.00885 -0.04078 -0.07389 0.00000 38 3PY 0.00223 -0.00186 -0.08054 -0.02603 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.07960 40 4XX 0.00074 -0.00070 -0.01170 0.01225 0.00000 41 4YY -0.00582 0.01416 0.01977 -0.00311 0.00000 42 4ZZ 0.00348 -0.00760 -0.01047 -0.00952 0.00000 43 4XY -0.00545 0.01316 0.01031 0.02734 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 -0.02651 45 4YZ 0.00000 0.00000 0.00000 0.00000 -0.02285 46 4 C 1S -0.00176 0.00738 -0.00754 0.02355 0.00000 47 2S 0.00443 -0.01516 0.01742 -0.05778 0.00000 48 2PX 0.00974 -0.02161 -0.01886 -0.02679 0.00000 49 2PY -0.00245 0.01861 -0.05658 0.05088 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 -0.16149 51 3S -0.02151 0.04419 0.01115 -0.12228 0.00000 52 3PX 0.00077 0.00267 -0.03043 0.04125 0.00001 53 3PY 0.00939 -0.01857 -0.01044 0.05199 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 -0.15079 55 4XX 0.00007 0.00011 0.00155 -0.00164 0.00000 56 4YY -0.00130 0.00214 -0.00438 0.00629 0.00000 57 4ZZ -0.00027 0.00063 0.00011 0.00019 0.00000 58 4XY 0.00048 -0.00087 0.01025 -0.00557 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00619 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00031 61 5 H 1S 0.00957 -0.02253 -0.02942 -0.01553 -0.06911 62 2S 0.00384 -0.00926 -0.03749 -0.03622 -0.14927 63 6 H 1S 0.00957 -0.02253 -0.02942 -0.01553 0.06911 64 2S 0.00384 -0.00926 -0.03749 -0.03621 0.14927 65 7 O 1S 0.00101 -0.00197 -0.00965 0.01002 0.00000 66 2S -0.00197 0.00477 0.01719 -0.02555 0.00000 67 2PX -0.00969 0.01728 -0.01424 0.00542 0.00000 68 2PY -0.01001 0.02554 -0.00484 0.13443 0.00000 69 2PZ 0.00000 0.00000 0.00000 0.00000 0.05183 70 3S -0.01259 0.02603 0.07516 -0.05778 -0.00001 71 3PX -0.01129 0.02321 -0.00106 0.00414 0.00000 72 3PY -0.00434 0.01149 -0.01086 0.10570 0.00000 73 3PZ 0.00000 0.00000 0.00000 0.00000 0.04858 74 4XX 0.00019 -0.00036 -0.00435 -0.00510 0.00000 75 4YY 0.00042 -0.00130 0.00079 0.00219 0.00000 76 4ZZ -0.00015 0.00068 -0.00221 0.00064 0.00000 77 4XY 0.00109 -0.00257 0.00015 -0.00357 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00075 79 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00107 80 8 H 1S -0.00337 0.01095 -0.03010 0.02537 0.00000 81 2S -0.00278 0.01112 -0.05077 0.06077 0.00001 82 9 H 1S 0.01522 -0.03290 0.03921 0.01849 0.00000 83 2S 0.01811 -0.03837 0.06699 0.02053 0.00000 21 22 23 24 25 21 3S 0.73402 22 3PX 0.05723 0.14792 23 3PY -0.13352 -0.04282 0.27445 24 3PZ 0.00001 -0.00001 0.00000 0.43486 25 4XX 0.00209 -0.00552 -0.00178 0.00000 0.00093 26 4YY -0.01625 -0.00179 0.02567 0.00000 -0.00030 27 4ZZ -0.01138 0.00077 -0.00413 0.00000 0.00007 28 4XY 0.00688 0.01289 -0.00581 0.00000 -0.00029 29 4XZ 0.00000 0.00000 0.00000 -0.00834 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.02187 0.00000 31 3 C 1S 0.02282 -0.00995 -0.03310 0.00000 -0.00093 32 2S -0.05392 0.02182 0.07158 0.00000 0.00076 33 2PX -0.03819 -0.05703 -0.12178 0.00000 0.00971 34 2PY -0.03405 -0.08380 -0.13551 0.00000 0.00068 35 2PZ 0.00000 0.00000 0.00000 -0.02652 0.00000 36 3S -0.13428 0.00522 0.05619 0.00000 0.00135 37 3PX 0.01624 -0.01970 -0.04447 0.00000 0.00376 38 3PY 0.00566 -0.03995 -0.01381 0.00000 0.00023 39 3PZ 0.00000 0.00000 0.00000 0.05195 0.00000 40 4XX -0.00547 -0.00671 0.00769 0.00000 0.00001 41 4YY 0.02206 0.01158 -0.00217 0.00000 -0.00074 42 4ZZ -0.00943 -0.00573 -0.00565 0.00000 0.00069 43 4XY 0.01119 0.00388 0.01766 0.00000 0.00002 44 4XZ 0.00000 0.00000 0.00000 -0.02054 0.00000 45 4YZ 0.00000 0.00000 0.00000 -0.01612 0.00000 46 4 C 1S -0.00283 -0.00552 0.01468 0.00000 0.00087 47 2S -0.00151 0.01092 -0.03921 0.00000 -0.00083 48 2PX -0.06315 -0.00966 -0.02436 0.00000 0.00203 49 2PY -0.02474 -0.03679 0.03245 0.00000 0.00195 50 2PZ -0.00001 0.00000 0.00000 -0.14942 0.00000 51 3S 0.08069 0.00903 -0.08000 0.00000 -0.00066 52 3PX -0.01826 -0.01884 0.02616 0.00001 0.00165 53 3PY -0.03731 -0.00869 0.03474 0.00000 0.00103 54 3PZ -0.00001 0.00000 0.00000 -0.13049 0.00000 55 4XX -0.00345 0.00088 -0.00185 0.00000 -0.00008 56 4YY 0.00333 -0.00241 0.00477 0.00000 0.00020 57 4ZZ 0.00118 0.00004 0.00028 0.00000 -0.00001 58 4XY -0.00113 0.00590 -0.00367 0.00000 0.00038 59 4XZ 0.00000 0.00000 0.00000 0.00494 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00204 0.00000 61 5 H 1S -0.04252 -0.01998 -0.00961 -0.06264 0.00365 62 2S -0.01377 -0.02027 -0.02165 -0.12090 0.00276 63 6 H 1S -0.04251 -0.01998 -0.00961 0.06264 0.00365 64 2S -0.01376 -0.02028 -0.02164 0.12089 0.00276 65 7 O 1S -0.01260 -0.01127 0.00435 0.00000 0.00019 66 2S 0.02606 0.02316 -0.01152 0.00000 -0.00035 67 2PX 0.07536 -0.00105 0.01130 0.00000 -0.00434 68 2PY 0.05770 -0.00371 0.10567 0.00000 0.00508 69 2PZ 0.00001 0.00000 0.00000 0.04859 0.00000 70 3S 0.07974 0.05944 -0.02908 -0.00001 -0.00068 71 3PX 0.05956 0.00349 0.00755 0.00000 -0.00223 72 3PY 0.02902 -0.00722 0.08067 0.00000 0.00306 73 3PZ 0.00001 0.00000 0.00000 0.04754 0.00000 74 4XX -0.00070 -0.00224 -0.00308 0.00000 0.00029 75 4YY -0.00515 -0.00008 0.00014 0.00000 -0.00040 76 4ZZ 0.00060 -0.00142 0.00061 0.00000 0.00013 77 4XY -0.00398 0.00008 -0.00279 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00091 0.00000 79 4YZ 0.00000 0.00000 0.00000 -0.00041 0.00000 80 8 H 1S 0.01168 -0.01892 0.01822 0.00000 -0.00078 81 2S 0.00194 -0.03076 0.04112 0.00001 -0.00060 82 9 H 1S -0.07332 0.02032 0.01078 0.00000 0.00696 83 2S -0.07330 0.03336 0.00945 0.00000 0.00307 26 27 28 29 30 26 4YY 0.00287 27 4ZZ -0.00025 0.00055 28 4XY -0.00030 0.00017 0.00160 29 4XZ 0.00000 0.00000 0.00000 0.00053 30 4YZ 0.00000 0.00000 0.00000 -0.00048 0.00136 31 3 C 1S -0.00695 0.00129 -0.00466 0.00000 0.00000 32 2S 0.01259 -0.00229 0.00878 0.00000 0.00000 33 2PX -0.01583 0.00364 -0.00206 0.00000 0.00000 34 2PY -0.01061 0.00263 -0.00578 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00739 0.00673 36 3S 0.00976 0.00025 0.00633 0.00000 0.00000 37 3PX -0.00560 0.00046 -0.00058 0.00000 0.00000 38 3PY -0.00147 -0.00009 -0.00326 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00159 0.00509 40 4XX 0.00091 -0.00020 -0.00077 0.00000 0.00000 41 4YY -0.00023 -0.00025 0.00077 0.00000 0.00000 42 4ZZ -0.00075 0.00032 -0.00023 0.00000 0.00000 43 4XY 0.00126 -0.00053 0.00017 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00079 -0.00061 45 4YZ 0.00000 0.00000 0.00000 0.00038 -0.00089 46 4 C 1S 0.00131 0.00098 0.00131 0.00000 0.00000 47 2S -0.00242 -0.00111 -0.00298 0.00000 0.00000 48 2PX 0.00049 0.00078 -0.00199 0.00000 0.00000 49 2PY 0.00222 0.00407 0.00680 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 -0.00684 -0.00175 51 3S -0.00707 -0.00100 -0.00105 0.00000 0.00000 52 3PX 0.00215 -0.00045 -0.00193 0.00000 0.00000 53 3PY 0.00237 0.00102 0.00118 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 -0.00385 -0.00285 55 4XX 0.00022 0.00023 0.00053 0.00000 0.00000 56 4YY 0.00010 -0.00024 -0.00046 0.00000 0.00000 57 4ZZ -0.00006 0.00007 0.00019 0.00000 0.00000 58 4XY -0.00054 0.00019 0.00047 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 -0.00002 0.00019 60 4YZ 0.00000 0.00000 0.00000 0.00042 -0.00022 61 5 H 1S -0.00025 0.00040 0.00144 0.00449 0.00108 62 2S -0.00265 0.00056 -0.00057 0.00458 -0.00228 63 6 H 1S -0.00025 0.00040 0.00144 -0.00449 -0.00108 64 2S -0.00265 0.00056 -0.00057 -0.00458 0.00228 65 7 O 1S 0.00042 -0.00015 -0.00109 0.00000 0.00000 66 2S -0.00131 0.00067 0.00257 0.00000 0.00000 67 2PX 0.00079 -0.00222 -0.00015 0.00000 0.00000 68 2PY -0.00217 -0.00064 -0.00359 0.00000 0.00000 69 2PZ 0.00000 0.00000 0.00000 0.00074 0.00107 70 3S -0.00517 0.00059 0.00397 0.00000 0.00000 71 3PX -0.00008 -0.00143 -0.00008 0.00000 0.00000 72 3PY -0.00013 -0.00061 -0.00280 0.00000 0.00000 73 3PZ 0.00000 0.00000 0.00000 0.00091 0.00041 74 4XX -0.00040 0.00014 -0.00001 0.00000 0.00000 75 4YY 0.00085 -0.00014 0.00017 0.00000 0.00000 76 4ZZ -0.00014 0.00005 -0.00004 0.00000 0.00000 77 4XY -0.00016 0.00004 -0.00038 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00031 0.00003 79 4YZ 0.00000 0.00000 0.00000 -0.00003 -0.00017 80 8 H 1S 0.00121 0.00050 0.00134 0.00000 0.00000 81 2S 0.00346 0.00007 0.00020 0.00000 0.00000 82 9 H 1S 0.00025 0.00090 0.00452 0.00000 0.00000 83 2S 0.00157 0.00165 0.00583 0.00000 0.00000 31 32 33 34 35 31 3 C 1S 2.05011 32 2S -0.06657 0.34642 33 2PX -0.02249 0.04082 0.37402 34 2PY 0.00003 -0.00003 -0.00026 0.28518 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.47087 36 3S -0.15357 0.26679 0.06847 -0.00020 0.00000 37 3PX -0.01448 0.03097 0.13889 -0.00007 0.00000 38 3PY 0.00004 -0.00007 -0.00006 0.07676 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.15330 40 4XX -0.01661 -0.00230 -0.00708 -0.00007 0.00000 41 4YY -0.01281 -0.01100 -0.02229 0.00012 0.00000 42 4ZZ -0.01932 0.00355 0.02458 -0.00006 0.00000 43 4XY 0.00001 -0.00003 -0.00006 -0.02791 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.02662 45 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00005 46 4 C 1S -0.00306 0.00684 -0.01446 0.00153 0.00000 47 2S 0.00591 -0.01695 0.03488 -0.00271 0.00000 48 2PX 0.00806 -0.01955 0.03859 -0.05133 0.00000 49 2PY -0.00840 0.02785 -0.02286 -0.01715 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 -0.01731 51 3S 0.00701 -0.01483 0.06248 0.01922 0.00000 52 3PX 0.00435 -0.00468 0.02258 -0.04109 0.00000 53 3PY -0.00521 0.00952 0.00711 -0.03051 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 -0.01128 55 4XX -0.00072 0.00236 -0.00887 0.00203 0.00000 56 4YY 0.00083 -0.00196 0.00415 -0.00306 0.00000 57 4ZZ -0.00065 0.00095 -0.00050 0.00152 0.00000 58 4XY 0.00223 -0.00519 0.00853 -0.01173 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00039 60 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00068 61 5 H 1S -0.06136 0.12759 0.13686 -0.00027 0.24162 62 2S -0.01241 0.03659 0.09978 -0.00018 0.20315 63 6 H 1S -0.06136 0.12759 0.13687 -0.00028 -0.24162 64 2S -0.01241 0.03659 0.09978 -0.00018 -0.20314 65 7 O 1S 0.00239 -0.00032 0.02023 -0.02537 0.00000 66 2S -0.00395 -0.00173 -0.04870 0.06050 0.00000 67 2PX -0.03340 0.06797 -0.11282 0.18451 0.00000 68 2PY 0.05590 -0.12240 0.20222 -0.21730 0.00001 69 2PZ 0.00000 0.00000 0.00000 0.00001 -0.00569 70 3S 0.02281 -0.05394 -0.03801 0.03420 0.00000 71 3PX -0.00988 0.02166 -0.05636 0.08361 0.00000 72 3PY 0.03317 -0.07176 0.12156 -0.13602 0.00000 73 3PZ 0.00000 0.00000 0.00000 0.00001 -0.02649 74 4XX -0.00091 0.00071 0.00973 -0.00073 0.00000 75 4YY -0.00697 0.01264 -0.01582 0.01067 0.00000 76 4ZZ 0.00130 -0.00229 0.00363 -0.00264 0.00000 77 4XY 0.00465 -0.00875 0.00195 -0.00575 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00737 79 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00676 80 8 H 1S -0.00776 0.02090 -0.03022 0.03035 0.00000 81 2S -0.00785 0.02363 -0.04969 0.03171 0.00000 82 9 H 1S -0.00776 0.02089 -0.03034 -0.03031 0.00000 83 2S -0.00785 0.02361 -0.04981 -0.03163 0.00000 36 37 38 39 40 36 3S 0.23705 37 3PX 0.02858 0.05604 38 3PY -0.00009 -0.00002 0.02867 39 3PZ 0.00000 0.00000 0.00000 0.06523 40 4XX -0.00144 -0.00240 -0.00001 0.00000 0.00132 41 4YY -0.01308 -0.00770 0.00003 0.00000 -0.00049 42 4ZZ 0.00755 0.00865 -0.00002 0.00000 -0.00010 43 4XY -0.00002 -0.00002 -0.00553 0.00000 0.00001 44 4XZ 0.00000 0.00000 0.00000 0.00386 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.01007 -0.01041 0.00103 0.00000 -0.00110 47 2S -0.01210 0.01782 -0.00365 0.00000 0.00292 48 2PX -0.03130 0.02381 -0.04619 0.00000 0.01117 49 2PY 0.04249 -0.01918 -0.00016 0.00000 0.00204 50 2PZ 0.00000 0.00000 0.00000 -0.02459 0.00000 51 3S -0.00393 0.02444 0.00859 0.00000 -0.00062 52 3PX -0.00218 0.00894 -0.01403 0.00000 0.00323 53 3PY 0.01336 0.00044 -0.00602 0.00000 0.00014 54 3PZ 0.00000 0.00000 0.00000 -0.02211 0.00000 55 4XX -0.00004 -0.00275 -0.00194 0.00000 0.00079 56 4YY -0.00108 0.00149 0.00112 0.00000 -0.00033 57 4ZZ 0.00126 -0.00065 0.00088 0.00000 -0.00038 58 4XY -0.00583 0.00384 -0.00594 0.00000 -0.00013 59 4XZ 0.00000 0.00000 0.00000 0.00335 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00193 0.00000 61 5 H 1S 0.11364 0.05580 -0.00010 0.06626 -0.00173 62 2S 0.03642 0.03908 -0.00006 0.03844 -0.00100 63 6 H 1S 0.11364 0.05580 -0.00010 -0.06626 -0.00173 64 2S 0.03642 0.03908 -0.00006 -0.03844 -0.00100 65 7 O 1S 0.03002 -0.00370 -0.00223 0.00000 0.00077 66 2S -0.07662 0.00888 0.00185 0.00000 -0.00077 67 2PX 0.03693 -0.04026 0.08058 0.00000 -0.01181 68 2PY -0.09558 0.07383 -0.02640 0.00000 -0.01208 69 2PZ 0.00000 0.00000 0.00001 0.07969 0.00000 70 3S -0.13432 0.01628 -0.00571 0.00000 -0.00552 71 3PX 0.00509 -0.01942 0.03997 0.00000 -0.00676 72 3PY -0.05618 0.04440 -0.01399 0.00000 -0.00759 73 3PZ 0.00000 0.00000 0.00000 0.05200 0.00000 74 4XX 0.00132 0.00376 -0.00025 0.00000 0.00001 75 4YY 0.00979 -0.00559 0.00149 0.00000 0.00090 76 4ZZ 0.00026 0.00046 0.00009 0.00000 -0.00020 77 4XY -0.00631 0.00054 -0.00325 0.00000 0.00077 78 4XZ 0.00000 0.00000 0.00000 0.00157 0.00000 79 4YZ 0.00000 0.00000 0.00000 -0.00510 0.00000 80 8 H 1S 0.03195 -0.01763 0.02472 0.00000 -0.00150 81 2S 0.03081 -0.02466 0.02497 0.00000 -0.00034 82 9 H 1S 0.03194 -0.01773 -0.02470 0.00000 -0.00150 83 2S 0.03080 -0.02475 -0.02494 0.00000 -0.00034 41 42 43 44 45 41 4YY 0.00323 42 4ZZ -0.00178 0.00192 43 4XY 0.00000 0.00000 0.00329 44 4XZ 0.00000 0.00000 0.00000 0.00306 45 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00135 46 4 C 1S 0.00210 -0.00105 0.00070 0.00000 0.00000 47 2S -0.00470 0.00219 -0.00162 0.00000 0.00000 48 2PX -0.01126 0.00349 -0.00291 0.00000 0.00000 49 2PY -0.00463 0.00213 0.00176 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00074 0.00646 51 3S -0.00387 0.00380 -0.00098 0.00000 0.00000 52 3PX -0.00490 0.00214 0.00365 0.00000 0.00000 53 3PY -0.00170 0.00130 0.00283 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00242 0.00496 55 4XX -0.00009 -0.00042 -0.00089 0.00000 0.00000 56 4YY 0.00007 0.00019 0.00078 0.00000 0.00000 57 4ZZ 0.00032 -0.00005 0.00005 0.00000 0.00000 58 4XY -0.00002 0.00038 0.00041 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 -0.00113 0.00074 60 4YZ 0.00000 0.00000 0.00000 -0.00053 0.00054 61 5 H 1S -0.01207 0.00988 -0.00002 0.01757 -0.00004 62 2S -0.00741 0.00675 -0.00001 0.02013 -0.00005 63 6 H 1S -0.01207 0.00988 -0.00002 -0.01757 0.00004 64 2S -0.00741 0.00675 -0.00001 -0.02013 0.00005 65 7 O 1S -0.00586 0.00348 0.00543 0.00000 0.00000 66 2S 0.01424 -0.00762 -0.01313 0.00000 0.00000 67 2PX 0.01985 -0.01045 -0.01012 0.00000 0.00000 68 2PY 0.00295 0.00957 0.02742 0.00000 0.00000 69 2PZ 0.00000 0.00000 0.00000 -0.02647 0.02297 70 3S 0.02211 -0.00943 -0.01109 0.00000 0.00000 71 3PX 0.01162 -0.00572 -0.00376 0.00000 0.00000 72 3PY 0.00207 0.00568 0.01771 0.00000 0.00000 73 3PZ 0.00000 0.00000 0.00000 -0.02051 0.01622 74 4XX -0.00074 0.00069 -0.00003 0.00000 0.00000 75 4YY -0.00022 -0.00075 -0.00127 0.00000 0.00000 76 4ZZ -0.00025 0.00032 0.00053 0.00000 0.00000 77 4XY -0.00077 0.00023 0.00016 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00079 -0.00039 79 4YZ 0.00000 0.00000 0.00000 0.00061 -0.00090 80 8 H 1S 0.00067 -0.00060 0.00031 0.00000 0.00000 81 2S 0.00104 -0.00180 0.00060 0.00000 0.00000 82 9 H 1S 0.00067 -0.00060 -0.00030 0.00000 0.00000 83 2S 0.00104 -0.00180 -0.00059 0.00000 0.00000 46 47 48 49 50 46 4 C 1S 2.05138 47 2S -0.06611 0.33614 48 2PX 0.01890 -0.03204 0.33747 49 2PY 0.00648 -0.01205 -0.04635 0.42991 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.39585 51 3S -0.14466 0.24961 -0.07536 -0.00058 0.00000 52 3PX 0.02135 -0.04388 0.08396 -0.01358 0.00000 53 3PY 0.00368 -0.00059 -0.01186 0.09712 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.26649 55 4XX -0.01735 -0.00199 0.01683 0.01819 0.00000 56 4YY -0.01992 0.00306 -0.01152 -0.00639 0.00000 57 4ZZ -0.01081 -0.01799 -0.00260 -0.00159 0.00000 58 4XY 0.00392 -0.00823 0.02043 -0.00564 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00080 60 4YZ 0.00000 0.00000 0.00000 0.00000 -0.01433 61 5 H 1S -0.00378 0.00885 0.01748 0.00572 0.00508 62 2S -0.00390 0.00945 0.02192 -0.00203 0.03009 63 6 H 1S -0.00378 0.00886 0.01748 0.00572 -0.00508 64 2S -0.00390 0.00945 0.02192 -0.00202 -0.03009 65 7 O 1S 0.00548 -0.00563 -0.03572 -0.00812 0.00000 66 2S -0.00779 0.00611 0.08355 0.02897 0.00000 67 2PX 0.06388 -0.13496 -0.30753 -0.12885 0.00001 68 2PY 0.02743 -0.06045 -0.12601 -0.04123 0.00000 69 2PZ 0.00000 0.00001 0.00002 0.00001 0.05799 70 3S 0.00327 -0.02151 0.06669 -0.03630 0.00000 71 3PX 0.03359 -0.06868 -0.16638 -0.07084 0.00000 72 3PY 0.02232 -0.04593 -0.08947 -0.02901 0.00000 73 3PZ 0.00000 0.00000 0.00001 0.00000 0.00549 74 4XX -0.00593 0.00991 0.00075 0.00951 0.00000 75 4YY -0.00064 0.00138 0.00680 0.00058 0.00000 76 4ZZ 0.00323 -0.00473 -0.00421 0.00268 0.00000 77 4XY -0.00568 0.01080 0.01633 -0.00389 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 -0.01056 79 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00679 80 8 H 1S -0.06940 0.13783 -0.17896 0.19234 0.00000 81 2S -0.01926 0.04455 -0.13991 0.15630 0.00000 82 9 H 1S 0.01722 -0.03771 0.00482 0.04863 0.00000 83 2S 0.01856 -0.03832 0.02430 0.07687 0.00001 51 52 53 54 55 51 3S 0.22817 52 3PX -0.04387 0.03426 53 3PY -0.00995 -0.00023 0.03056 54 3PZ 0.00000 0.00000 0.00000 0.18208 55 4XX -0.00454 0.00200 0.00323 0.00000 0.00258 56 4YY 0.00431 -0.00150 -0.00023 0.00000 -0.00115 57 4ZZ -0.01118 0.00127 -0.00078 0.00000 -0.00016 58 4XY -0.01111 0.00561 0.00071 0.00000 0.00072 59 4XZ 0.00000 0.00000 0.00000 -0.00046 0.00000 60 4YZ 0.00000 0.00000 0.00000 -0.00979 0.00000 61 5 H 1S 0.01589 0.00969 0.00634 0.00824 -0.00149 62 2S 0.01412 0.00935 0.00281 0.03058 -0.00133 63 6 H 1S 0.01589 0.00970 0.00634 -0.00825 -0.00149 64 2S 0.01412 0.00936 0.00281 -0.03058 -0.00133 65 7 O 1S 0.02987 0.00665 -0.01391 0.00000 -0.00608 66 2S -0.08029 -0.01961 0.02994 0.00000 0.01487 67 2PX -0.06632 -0.07803 -0.03806 0.00000 -0.01851 68 2PY -0.05135 0.01295 0.04479 0.00000 -0.02160 69 2PZ 0.00001 0.00001 0.00000 0.01785 0.00000 70 3S -0.10927 -0.02479 0.02450 0.00001 0.01073 71 3PX -0.03335 -0.04133 -0.01867 0.00000 -0.01053 72 3PY -0.03978 0.00759 0.02884 0.00000 -0.01440 73 3PZ 0.00001 0.00001 0.00000 -0.01146 0.00000 74 4XX 0.00790 -0.00069 0.00275 0.00000 0.00033 75 4YY 0.00077 -0.00011 -0.00286 0.00000 0.00116 76 4ZZ -0.00122 0.00072 0.00054 0.00000 -0.00048 77 4XY 0.00660 0.00350 -0.00122 0.00000 0.00060 78 4XZ 0.00000 0.00000 0.00000 -0.00670 0.00000 79 4YZ 0.00000 0.00000 0.00000 -0.00373 0.00000 80 8 H 1S 0.13061 -0.05921 0.04193 0.00000 0.00016 81 2S 0.05294 -0.03757 0.03279 0.00000 0.00031 82 9 H 1S -0.06039 0.00598 0.02213 0.00000 0.00424 83 2S -0.05434 0.00595 0.02267 0.00000 0.00724 56 57 58 59 60 56 4YY 0.00111 57 4ZZ 0.00013 0.00117 58 4XY -0.00047 0.00015 0.00268 59 4XZ 0.00000 0.00000 0.00000 0.00120 60 4YZ 0.00000 0.00000 0.00000 0.00071 0.00111 61 5 H 1S 0.00042 -0.00019 0.00095 -0.00302 -0.00203 62 2S 0.00059 -0.00039 0.00206 -0.00644 -0.00431 63 6 H 1S 0.00043 -0.00019 0.00095 0.00302 0.00203 64 2S 0.00059 -0.00039 0.00206 0.00644 0.00431 65 7 O 1S 0.00205 0.00213 -0.00680 0.00000 0.00000 66 2S -0.00462 -0.00429 0.01559 0.00000 0.00000 67 2PX 0.00895 0.01167 -0.01863 0.00000 0.00000 68 2PY 0.01662 0.00413 0.01358 0.00000 0.00000 69 2PZ 0.00000 0.00000 0.00000 0.03124 0.01846 70 3S -0.00212 -0.00258 0.02212 0.00000 0.00000 71 3PX 0.00545 0.00600 -0.00891 0.00000 0.00000 72 3PY 0.01102 0.00306 0.00784 0.00000 0.00000 73 3PZ 0.00000 0.00000 0.00000 0.02261 0.01485 74 4XX 0.00003 -0.00057 0.00004 0.00000 0.00000 75 4YY -0.00092 -0.00014 -0.00104 0.00000 0.00000 76 4ZZ 0.00021 0.00034 -0.00019 0.00000 0.00000 77 4XY -0.00037 -0.00072 0.00068 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 -0.00045 0.00012 79 4YZ 0.00000 0.00000 0.00000 -0.00117 -0.00049 80 8 H 1S 0.00361 -0.00616 -0.01658 0.00000 0.00000 81 2S 0.00228 -0.00165 -0.01350 0.00000 0.00000 82 9 H 1S -0.00054 0.00094 0.00722 0.00000 0.00000 83 2S -0.00332 0.00082 0.00565 0.00000 0.00000 61 62 63 64 65 61 5 H 1S 0.22296 62 2S 0.17261 0.16738 63 6 H 1S -0.04510 -0.08070 0.22296 64 2S -0.08070 -0.10813 0.17261 0.16737 65 7 O 1S 0.00957 0.00384 0.00957 0.00385 2.07588 66 2S -0.02253 -0.00927 -0.02253 -0.00927 -0.17899 67 2PX -0.02938 -0.03740 -0.02938 -0.03740 -0.01248 68 2PY 0.01560 0.03629 0.01561 0.03629 -0.04017 69 2PZ -0.06919 -0.14948 0.06919 0.14947 0.00000 70 3S -0.04249 -0.01374 -0.04249 -0.01375 -0.24438 71 3PX -0.01996 -0.02022 -0.01995 -0.02022 -0.01152 72 3PY 0.00964 0.02165 0.00964 0.02166 -0.02557 73 3PZ -0.06272 -0.12106 0.06272 0.12106 0.00000 74 4XX 0.00364 0.00276 0.00364 0.00276 -0.01792 75 4YY -0.00024 -0.00265 -0.00024 -0.00265 -0.01288 76 4ZZ 0.00040 0.00055 0.00040 0.00056 -0.01114 77 4XY -0.00145 0.00055 -0.00145 0.00055 0.00210 78 4XZ 0.00449 0.00458 -0.00449 -0.00458 0.00000 79 4YZ -0.00109 0.00227 0.00109 -0.00227 0.00000 80 8 H 1S -0.00389 -0.00976 -0.00389 -0.00976 0.01522 81 2S -0.00857 -0.01332 -0.00857 -0.01332 0.01809 82 9 H 1S -0.00389 -0.00975 -0.00389 -0.00975 -0.00338 83 2S -0.00856 -0.01331 -0.00856 -0.01331 -0.00277 66 67 68 69 70 66 2S 0.50759 67 2PX 0.02323 0.53309 68 2PY 0.07710 0.04130 0.65668 69 2PZ 0.00000 0.00001 0.00001 0.82970 70 3S 0.59167 0.07308 0.20871 -0.00002 0.73385 71 3PX 0.02219 0.27883 0.05371 0.00001 0.05739 72 3PY 0.04970 0.04401 0.42327 0.00001 0.13349 73 3PZ 0.00000 0.00001 0.00001 0.59750 -0.00002 74 4XX 0.00328 -0.01095 0.00354 0.00000 0.00208 75 4YY -0.00755 0.00058 -0.04042 0.00000 -0.01624 76 4ZZ -0.01113 0.00128 0.00637 0.00000 -0.01137 77 4XY -0.00460 -0.02447 -0.00776 0.00000 -0.00691 78 4XZ 0.00000 0.00000 0.00000 -0.01242 0.00000 79 4YZ 0.00000 0.00000 0.00000 -0.03146 0.00000 80 8 H 1S -0.03290 0.03917 -0.01860 0.00000 -0.07334 81 2S -0.03833 0.06695 -0.02069 0.00000 -0.07329 82 9 H 1S 0.01095 -0.03019 -0.02524 0.00000 0.01171 83 2S 0.01111 -0.05098 -0.06055 -0.00001 0.00195 71 72 73 74 75 71 3PX 0.14821 72 3PY 0.04331 0.27409 73 3PZ 0.00001 0.00001 0.43488 74 4XX -0.00556 0.00177 0.00000 0.00093 75 4YY -0.00181 -0.02564 0.00000 -0.00030 0.00287 76 4ZZ 0.00078 0.00412 0.00000 0.00007 -0.00024 77 4XY -0.01290 -0.00586 0.00000 0.00030 0.00030 78 4XZ 0.00000 0.00000 -0.00838 0.00000 0.00000 79 4YZ 0.00000 0.00000 -0.02186 0.00000 0.00000 80 8 H 1S 0.02030 -0.01080 0.00000 0.00693 0.00027 81 2S 0.03335 -0.00950 0.00000 0.00304 0.00160 82 9 H 1S -0.01899 -0.01812 0.00000 -0.00079 0.00122 83 2S -0.03091 -0.04097 -0.00001 -0.00061 0.00347 76 77 78 79 80 76 4ZZ 0.00055 77 4XY -0.00017 0.00160 78 4XZ 0.00000 0.00000 0.00053 79 4YZ 0.00000 0.00000 0.00048 0.00136 80 8 H 1S 0.00090 -0.00454 0.00000 0.00000 0.21474 81 2S 0.00165 -0.00583 0.00000 0.00000 0.14907 82 9 H 1S 0.00050 -0.00133 0.00000 0.00000 -0.00424 83 2S 0.00007 -0.00019 0.00000 0.00000 0.00138 81 82 83 81 2S 0.11773 82 9 H 1S 0.00139 0.21474 83 2S 0.00616 0.14907 0.11773 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05138 2 2S -0.01448 0.33613 3 2PX 0.00000 0.00000 0.33796 4 2PY 0.00000 0.00000 0.00000 0.42965 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.39568 6 3S -0.02665 0.20269 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.04788 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.05533 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.15173 10 4XX -0.00137 -0.00137 0.00000 0.00000 0.00000 11 4YY -0.00157 0.00213 0.00000 0.00000 0.00000 12 4ZZ -0.00085 -0.01278 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 O 1S 0.00000 -0.00005 -0.00068 -0.00006 0.00000 17 2S -0.00002 0.00058 0.01288 0.00170 0.00000 18 2PX -0.00032 0.01596 0.05082 0.01035 0.00000 19 2PY -0.00005 0.00272 0.01013 -0.00064 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00265 21 3S 0.00014 -0.00588 0.01740 -0.00357 0.00000 22 3PX -0.00346 0.03149 0.04354 0.01253 0.00000 23 3PY -0.00087 0.00801 0.01580 -0.00401 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00114 25 4XX -0.00020 0.00268 0.00020 0.00173 0.00000 26 4YY 0.00000 0.00015 0.00115 0.00000 0.00000 27 4ZZ 0.00000 -0.00037 -0.00048 0.00012 0.00000 28 4XY -0.00013 0.00138 0.00299 0.00022 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00155 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00038 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00013 -0.00031 -0.00014 0.00000 33 2PX 0.00000 -0.00056 -0.00115 -0.00023 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 0.00009 -0.00092 -0.00259 -0.00107 0.00000 37 3PX 0.00030 -0.00346 -0.00406 -0.00127 0.00000 38 3PY 0.00001 -0.00022 -0.00307 -0.00001 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00119 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 0.00001 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 C 1S 0.00000 -0.00087 0.00000 -0.00374 0.00000 47 2S -0.00087 0.01695 0.00000 0.05024 0.00000 48 2PX 0.00000 0.00000 0.00536 0.00001 0.00000 49 2PY -0.00374 0.05022 -0.00001 0.10185 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.03865 51 3S -0.00048 0.01110 0.00000 0.03740 0.00000 52 3PX 0.00000 -0.00001 0.00813 0.00001 0.00000 53 3PY -0.00097 0.01339 0.00000 0.01205 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.05311 55 4XX 0.00001 -0.00098 0.00000 -0.00223 0.00000 56 4YY -0.00027 0.00315 0.00000 0.00255 0.00000 57 4ZZ 0.00000 -0.00041 0.00000 -0.00095 0.00000 58 4XY 0.00000 0.00000 0.00170 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00357 61 5 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 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S 0.00000 0.00015 0.00044 0.00001 0.00020 65 7 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 -0.00003 -0.00006 -0.00008 0.00000 67 2PX 0.00000 -0.00004 0.00005 -0.00027 0.00000 68 2PY 0.00000 -0.00017 -0.00013 -0.00030 0.00000 69 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00012 70 3S -0.00001 -0.00006 -0.00207 0.00114 0.00000 71 3PX 0.00003 -0.00071 0.00031 -0.00298 0.00000 72 3PY 0.00012 -0.00349 -0.00197 -0.00281 0.00000 73 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00379 74 4XX 0.00000 -0.00001 0.00001 -0.00003 0.00000 75 4YY 0.00000 -0.00003 0.00001 -0.00005 0.00000 76 4ZZ 0.00000 0.00000 0.00000 -0.00002 0.00000 77 4XY 0.00000 0.00004 0.00003 0.00016 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00002 79 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 80 8 H 1S 0.00000 -0.00018 -0.00002 -0.00048 0.00000 81 2S 0.00020 -0.00338 -0.00075 -0.00695 0.00000 82 9 H 1S -0.00250 0.03961 0.04731 0.05332 0.00000 83 2S -0.00182 0.02164 0.02569 0.03010 0.00000 6 7 8 9 10 6 3S 0.22808 7 3PX 0.00000 0.03428 8 3PY 0.00000 0.00000 0.03059 9 3PZ 0.00000 0.00000 0.00000 0.18191 10 4XX -0.00282 0.00000 0.00000 0.00000 0.00257 11 4YY 0.00267 0.00000 0.00000 0.00000 -0.00038 12 4ZZ -0.00704 0.00000 0.00000 0.00000 -0.00005 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 O 1S 0.00112 0.00050 -0.00039 0.00000 -0.00012 17 2S -0.01797 -0.00765 0.00438 0.00000 0.00276 18 2PX 0.00810 0.00749 0.00314 0.00000 0.00392 19 2PY 0.00238 -0.00103 0.00399 0.00000 0.00254 20 2PZ 0.00000 0.00000 0.00000 0.00216 0.00000 21 3S -0.05060 -0.01450 0.00535 0.00000 0.00330 22 3PX 0.01525 0.00514 0.00410 0.00000 0.00395 23 3PY 0.00690 -0.00162 0.01061 0.00000 0.00328 24 3PZ 0.00000 0.00000 0.00000 -0.00513 0.00000 25 4XX 0.00253 -0.00027 0.00056 0.00000 0.00012 26 4YY 0.00020 -0.00004 -0.00027 0.00000 0.00024 27 4ZZ -0.00029 0.00029 0.00008 0.00000 -0.00006 28 4XY 0.00037 0.00014 0.00013 0.00000 0.00015 29 4XZ 0.00000 0.00000 0.00000 0.00097 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00021 0.00000 31 3 C 1S 0.00006 0.00013 0.00005 0.00000 0.00000 32 2S -0.00113 -0.00091 -0.00057 0.00000 0.00004 33 2PX -0.00514 -0.00383 0.00048 0.00000 0.00027 34 2PY 0.00049 -0.00272 -0.00086 0.00000 0.00002 35 2PZ 0.00000 0.00000 0.00000 -0.00055 0.00000 36 3S -0.00081 -0.00078 -0.00143 0.00000 0.00000 37 3PX -0.00854 -0.00350 0.00009 0.00000 0.00057 38 3PY 0.00092 -0.00255 -0.00091 0.00000 -0.00015 39 3PZ 0.00000 0.00000 0.00000 -0.00455 0.00000 40 4XX -0.00006 0.00066 -0.00001 0.00000 0.00002 41 4YY -0.00020 -0.00069 0.00005 0.00000 0.00000 42 4ZZ 0.00018 0.00028 -0.00005 0.00000 0.00000 43 4XY 0.00002 -0.00020 -0.00007 0.00000 0.00002 44 4XZ 0.00000 0.00000 0.00000 -0.00011 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00007 0.00000 46 4 C 1S -0.00048 0.00000 -0.00097 0.00000 0.00001 47 2S 0.01111 0.00001 0.01338 0.00000 -0.00098 48 2PX 0.00000 0.00815 0.00000 0.00000 0.00000 49 2PY 0.03740 -0.00001 0.01207 0.00000 -0.00223 50 2PZ 0.00000 0.00000 0.00000 0.05311 0.00000 51 3S -0.01222 0.00001 0.00489 0.00000 -0.00218 52 3PX -0.00001 0.00358 0.00000 0.00000 0.00000 53 3PY 0.00491 0.00000 0.00050 0.00000 -0.00160 54 3PZ 0.00000 0.00000 0.00000 0.08430 0.00000 55 4XX -0.00217 0.00000 -0.00161 0.00000 0.00004 56 4YY 0.00250 0.00000 0.00074 0.00000 0.00001 57 4ZZ -0.00050 0.00000 -0.00048 0.00000 0.00001 58 4XY 0.00000 0.00039 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00221 0.00000 61 5 H 1S 0.00014 0.00029 -0.00005 0.00008 0.00000 62 2S 0.00100 0.00140 -0.00010 0.00154 -0.00003 63 6 H 1S 0.00014 0.00029 -0.00005 0.00008 0.00000 64 2S 0.00100 0.00140 -0.00010 0.00154 -0.00003 65 7 O 1S -0.00013 0.00001 -0.00015 0.00000 0.00000 66 2S 0.00197 0.00021 0.00201 0.00000 0.00000 67 2PX -0.00027 0.00057 -0.00063 0.00000 0.00000 68 2PY -0.00406 0.00242 -0.00307 0.00000 0.00000 69 2PZ 0.00000 0.00000 0.00000 -0.00351 0.00000 70 3S 0.01164 -0.00330 0.00946 0.00000 -0.00011 71 3PX -0.00133 0.00075 -0.00224 0.00000 -0.00003 72 3PY -0.01600 0.00657 -0.00736 0.00000 -0.00016 73 3PZ 0.00000 0.00000 0.00000 -0.01831 0.00000 74 4XX -0.00004 0.00013 -0.00016 0.00000 0.00000 75 4YY -0.00060 0.00031 -0.00036 0.00000 0.00000 76 4ZZ -0.00005 -0.00004 -0.00012 0.00000 0.00000 77 4XY 0.00005 0.00006 0.00008 0.00000 -0.00001 78 4XZ 0.00000 0.00000 0.00000 0.00012 0.00000 79 4YZ 0.00000 0.00000 0.00000 -0.00012 0.00000 80 8 H 1S -0.00351 -0.00031 -0.00341 0.00000 0.00001 81 2S -0.01230 -0.00074 -0.00827 0.00000 0.00044 82 9 H 1S 0.05037 0.02108 0.01566 0.00000 0.00008 83 2S 0.03782 0.01500 0.01374 0.00000 0.00015 11 12 13 14 15 11 4YY 0.00110 12 4ZZ 0.00004 0.00117 13 4XY 0.00000 0.00000 0.00269 14 4XZ 0.00000 0.00000 0.00000 0.00120 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00112 16 2 O 1S 0.00001 0.00000 -0.00009 0.00000 0.00000 17 2S -0.00022 -0.00010 0.00167 0.00000 0.00000 18 2PX -0.00066 -0.00042 0.00278 0.00000 0.00000 19 2PY 0.00013 -0.00006 0.00021 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00260 0.00058 21 3S -0.00038 -0.00044 0.00206 0.00000 0.00000 22 3PX -0.00196 -0.00195 0.00096 0.00000 0.00000 23 3PY -0.00061 -0.00038 0.00095 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00431 0.00108 25 4XX 0.00001 -0.00007 0.00001 0.00000 0.00000 26 4YY -0.00004 0.00000 0.00002 0.00000 0.00000 27 4ZZ 0.00001 0.00002 -0.00001 0.00000 0.00000 28 4XY 0.00001 -0.00005 -0.00005 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00011 -0.00001 30 4YZ 0.00000 0.00000 0.00000 0.00013 -0.00001 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 0.00006 0.00014 0.00000 0.00000 37 3PX -0.00022 0.00009 0.00021 0.00000 0.00000 38 3PY 0.00003 0.00004 -0.00016 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 C 1S -0.00027 0.00000 0.00000 0.00000 0.00000 47 2S 0.00315 -0.00041 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00170 0.00000 0.00000 49 2PY 0.00255 -0.00095 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00357 51 3S 0.00252 -0.00050 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00039 0.00000 0.00000 53 3PY 0.00074 -0.00048 0.00000 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00222 55 4XX 0.00001 0.00001 0.00000 0.00000 0.00000 56 4YY -0.00006 -0.00007 0.00000 0.00000 0.00000 57 4ZZ -0.00007 0.00002 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 -0.00038 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00003 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00022 61 5 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 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S 0.00001 0.00000 -0.00001 -0.00005 0.00001 65 7 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00001 0.00000 0.00000 0.00000 0.00000 67 2PX 0.00001 0.00000 0.00003 0.00000 0.00000 68 2PY 0.00002 0.00000 0.00003 0.00000 0.00000 69 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 3S 0.00015 0.00002 0.00004 0.00000 0.00000 71 3PX 0.00022 0.00000 0.00025 0.00000 0.00000 72 3PY 0.00044 0.00001 0.00028 0.00000 0.00000 73 3PZ 0.00000 0.00000 0.00000 0.00010 -0.00006 74 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YY 0.00000 0.00000 0.00001 0.00000 0.00000 76 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 4XY 0.00001 0.00000 0.00001 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.00000 0.00000 0.00003 0.00000 0.00000 81 2S -0.00034 0.00005 0.00016 0.00000 0.00000 82 9 H 1S 0.00108 -0.00077 0.00499 0.00000 0.00000 83 2S 0.00088 -0.00059 0.00093 0.00000 0.00000 16 17 18 19 20 16 2 O 1S 2.07588 17 2S -0.04183 0.50760 18 2PX 0.00000 0.00000 0.53286 19 2PY 0.00000 0.00000 0.00000 0.65694 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.82961 21 3S -0.04089 0.45188 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.13968 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.21247 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.29963 25 4XX -0.00060 0.00180 0.00000 0.00000 0.00000 26 4YY -0.00043 -0.00414 0.00000 0.00000 0.00000 27 4ZZ -0.00037 -0.00609 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 -0.00007 -0.00015 0.00000 32 2S 0.00000 -0.00014 0.00439 0.01044 0.00000 33 2PX -0.00019 0.00409 0.00443 0.02028 0.00000 34 2PY -0.00032 0.00669 0.01851 0.02086 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00021 36 3S 0.00102 -0.01576 0.00279 0.00954 0.00000 37 3PX 0.00017 -0.00211 -0.00088 0.00873 0.00000 38 3PY -0.00013 0.00059 0.00951 0.00121 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00879 40 4XX 0.00000 -0.00005 -0.00037 0.00132 0.00000 41 4YY -0.00006 0.00168 0.00254 -0.00033 0.00000 42 4ZZ 0.00000 -0.00014 -0.00019 -0.00023 0.00000 43 4XY -0.00007 0.00171 0.00090 0.00406 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00113 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00129 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00003 -0.00004 -0.00018 0.00000 48 2PX 0.00000 -0.00006 0.00005 -0.00013 0.00000 49 2PY 0.00000 -0.00008 -0.00027 -0.00030 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00012 51 3S -0.00013 0.00198 -0.00026 -0.00407 0.00000 52 3PX 0.00001 0.00021 0.00056 0.00242 0.00000 53 3PY -0.00015 0.00202 -0.00061 -0.00308 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00352 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00001 0.00002 0.00003 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00003 0.00003 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S 0.00000 -0.00004 -0.00008 -0.00004 -0.00013 62 2S 0.00004 -0.00065 -0.00150 -0.00116 -0.00384 63 6 H 1S 0.00000 -0.00004 -0.00008 -0.00004 -0.00013 64 2S 0.00004 -0.00065 -0.00150 -0.00116 -0.00384 65 7 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00000 0.00000 0.00000 0.00000 67 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 2PY 0.00000 0.00000 0.00000 -0.00007 0.00000 69 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 3S -0.00001 0.00033 0.00000 -0.00098 0.00000 71 3PX 0.00000 0.00000 -0.00001 0.00000 0.00000 72 3PY 0.00002 -0.00052 0.00000 -0.00578 0.00000 73 3PZ 0.00000 0.00000 0.00000 0.00000 0.00036 74 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 76 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 0.00003 0.00010 0.00015 0.00000 82 9 H 1S 0.00000 -0.00007 -0.00017 -0.00001 0.00000 83 2S 0.00019 -0.00280 -0.00393 -0.00016 0.00000 21 22 23 24 25 21 3S 0.73402 22 3PX 0.00000 0.14792 23 3PY 0.00000 0.00000 0.27445 24 3PZ 0.00000 0.00000 0.00000 0.43486 25 4XX 0.00146 0.00000 0.00000 0.00000 0.00093 26 4YY -0.01136 0.00000 0.00000 0.00000 -0.00010 27 4ZZ -0.00795 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 0.00083 -0.00059 -0.00261 0.00000 -0.00001 32 2S -0.01331 0.00606 0.02639 0.00000 0.00010 33 2PX 0.00599 0.00028 0.03019 0.00000 -0.00058 34 2PY 0.00709 0.02077 0.01997 0.00000 -0.00014 35 2PZ 0.00000 0.00000 0.00000 -0.00482 0.00000 36 3S -0.05851 0.00151 0.02156 0.00000 0.00034 37 3PX -0.00593 -0.00358 0.01431 0.00000 -0.00068 38 3PY -0.00275 0.01285 0.00005 0.00000 -0.00009 39 3PZ 0.00000 0.00000 0.00000 0.02203 0.00000 40 4XX -0.00113 -0.00091 0.00272 0.00000 0.00000 41 4YY 0.00552 0.00373 -0.00055 0.00000 -0.00018 42 4ZZ -0.00142 -0.00111 -0.00146 0.00000 0.00004 43 4XY 0.00145 0.00006 0.00192 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00233 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00243 0.00000 46 4 C 1S -0.00001 0.00003 0.00012 0.00000 0.00000 47 2S -0.00006 -0.00070 -0.00351 0.00000 -0.00001 48 2PX -0.00206 0.00031 -0.00196 0.00000 0.00001 49 2PY 0.00114 -0.00296 -0.00285 0.00000 -0.00003 50 2PZ 0.00000 0.00000 0.00000 -0.00379 0.00000 51 3S 0.01165 -0.00129 -0.01607 0.00000 -0.00004 52 3PX -0.00330 0.00072 0.00658 0.00000 0.00013 53 3PY 0.00948 -0.00219 -0.00739 0.00000 -0.00016 54 3PZ 0.00000 0.00000 0.00000 -0.01834 0.00000 55 4XX -0.00011 -0.00003 -0.00016 0.00000 0.00000 56 4YY 0.00016 0.00022 0.00045 0.00000 0.00000 57 4ZZ 0.00002 0.00000 0.00001 0.00000 0.00000 58 4XY 0.00004 0.00024 0.00028 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00010 0.00000 60 4YZ 0.00000 0.00000 0.00000 -0.00006 0.00000 61 5 H 1S -0.00168 -0.00162 -0.00062 -0.00325 0.00004 62 2S -0.00274 -0.00431 -0.00368 -0.01648 0.00030 63 6 H 1S -0.00168 -0.00162 -0.00062 -0.00325 0.00004 64 2S -0.00274 -0.00431 -0.00368 -0.01648 0.00030 65 7 O 1S -0.00001 0.00000 0.00002 0.00000 0.00000 66 2S 0.00033 0.00000 -0.00052 0.00000 0.00000 67 2PX 0.00000 -0.00001 0.00000 0.00000 0.00000 68 2PY -0.00098 0.00000 -0.00578 0.00000 0.00000 69 2PZ 0.00000 0.00000 0.00000 0.00036 0.00000 70 3S 0.00578 0.00002 -0.00483 0.00000 -0.00001 71 3PX -0.00002 0.00025 0.00000 0.00000 0.00000 72 3PY -0.00482 0.00000 -0.02484 0.00000 -0.00014 73 3PZ 0.00000 0.00000 0.00000 0.00344 0.00000 74 4XX -0.00001 0.00000 -0.00015 0.00000 0.00000 75 4YY -0.00026 0.00000 0.00002 0.00000 0.00000 76 4ZZ 0.00001 0.00000 0.00003 0.00000 0.00000 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00001 0.00000 80 8 H 1S 0.00000 0.00002 0.00003 0.00000 0.00000 81 2S 0.00003 0.00082 0.00141 0.00000 0.00000 82 9 H 1S -0.00306 -0.00244 -0.00018 0.00000 0.00015 83 2S -0.01498 -0.01025 -0.00040 0.00000 0.00045 26 27 28 29 30 26 4YY 0.00287 27 4ZZ -0.00008 0.00055 28 4XY 0.00000 0.00000 0.00160 29 4XZ 0.00000 0.00000 0.00000 0.00053 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00136 31 3 C 1S -0.00013 0.00000 -0.00011 0.00000 0.00000 32 2S 0.00243 -0.00015 0.00148 0.00000 0.00000 33 2PX 0.00348 -0.00023 0.00020 0.00000 0.00000 34 2PY 0.00179 -0.00022 0.00110 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00059 0.00072 36 3S 0.00274 0.00006 0.00051 0.00000 0.00000 37 3PX 0.00177 -0.00011 -0.00002 0.00000 0.00000 38 3PY 0.00041 0.00003 0.00010 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00014 0.00061 40 4XX 0.00023 -0.00001 -0.00007 0.00000 0.00000 41 4YY -0.00004 -0.00002 0.00018 0.00000 0.00000 42 4ZZ -0.00006 0.00002 -0.00002 0.00000 0.00000 43 4XY 0.00029 -0.00004 0.00003 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 -0.00005 0.00009 45 4YZ 0.00000 0.00000 0.00000 -0.00005 0.00012 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S -0.00003 0.00000 0.00004 0.00000 0.00000 48 2PX 0.00001 0.00000 0.00003 0.00000 0.00000 49 2PY -0.00005 -0.00002 0.00016 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00002 -0.00001 51 3S -0.00060 -0.00005 0.00005 0.00000 0.00000 52 3PX 0.00031 -0.00004 0.00006 0.00000 0.00000 53 3PY -0.00036 -0.00012 0.00009 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00012 -0.00012 55 4XX 0.00000 0.00000 -0.00001 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00001 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00001 0.00000 0.00001 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S 0.00000 0.00000 0.00002 0.00005 0.00001 62 2S -0.00026 0.00005 -0.00002 0.00016 -0.00006 63 6 H 1S 0.00000 0.00000 0.00002 0.00005 0.00001 64 2S -0.00026 0.00005 -0.00003 0.00016 -0.00006 65 7 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00000 0.00000 0.00000 0.00000 67 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 69 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 3S -0.00026 0.00001 0.00000 0.00000 0.00000 71 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 72 3PY 0.00002 0.00003 0.00000 0.00000 0.00000 73 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 74 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YY 0.00003 0.00000 0.00000 0.00000 0.00000 76 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00003 0.00000 0.00000 0.00000 0.00000 82 9 H 1S 0.00000 0.00000 0.00002 0.00000 0.00000 83 2S 0.00013 0.00013 0.00009 0.00000 0.00000 31 32 33 34 35 31 3 C 1S 2.05011 32 2S -0.01458 0.34642 33 2PX 0.00000 0.00000 0.37402 34 2PY 0.00000 0.00000 0.00000 0.28518 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.47087 36 3S -0.02830 0.21670 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.07913 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.04374 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.08734 40 4XX -0.00131 -0.00164 0.00000 0.00000 0.00000 41 4YY -0.00101 -0.00781 0.00000 0.00000 0.00000 42 4ZZ -0.00153 0.00252 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00013 -0.00056 -0.00001 0.00000 48 2PX 0.00000 -0.00031 -0.00114 -0.00053 0.00000 49 2PY 0.00000 -0.00014 -0.00023 -0.00001 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00006 51 3S 0.00006 -0.00113 -0.00515 0.00049 0.00000 52 3PX 0.00012 -0.00091 -0.00381 -0.00276 0.00000 53 3PY 0.00005 -0.00057 0.00048 -0.00085 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00055 55 4XX 0.00000 0.00004 0.00027 0.00002 0.00000 56 4YY 0.00000 -0.00001 -0.00003 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00004 0.00013 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S -0.00194 0.03433 0.02624 0.00000 0.07495 62 2S -0.00113 0.01730 0.01393 0.00000 0.04590 63 6 H 1S -0.00194 0.03433 0.02624 0.00000 0.07495 64 2S -0.00113 0.01730 0.01393 0.00000 0.04589 65 7 O 1S 0.00000 0.00000 -0.00019 -0.00032 0.00000 66 2S 0.00000 -0.00013 0.00407 0.00675 0.00000 67 2PX -0.00007 0.00437 0.00432 0.01849 0.00000 68 2PY -0.00015 0.01052 0.02027 0.02113 0.00000 69 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00021 70 3S 0.00084 -0.01334 0.00594 0.00714 0.00000 71 3PX -0.00059 0.00599 0.00018 0.02070 0.00000 72 3PY -0.00263 0.02653 0.03009 0.02023 0.00000 73 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00482 74 4XX -0.00001 0.00010 -0.00057 -0.00015 0.00000 75 4YY -0.00013 0.00246 0.00348 0.00181 0.00000 76 4ZZ 0.00000 -0.00015 -0.00023 -0.00022 0.00000 77 4XY -0.00011 0.00147 0.00019 0.00110 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00059 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00072 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 0.00018 0.00050 0.00016 0.00000 82 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00018 0.00050 0.00016 0.00000 36 37 38 39 40 36 3S 0.23705 37 3PX 0.00000 0.05604 38 3PY 0.00000 0.00000 0.02867 39 3PZ 0.00000 0.00000 0.00000 0.06523 40 4XX -0.00091 0.00000 0.00000 0.00000 0.00132 41 4YY -0.00824 0.00000 0.00000 0.00000 -0.00016 42 4ZZ 0.00475 0.00000 0.00000 0.00000 -0.00003 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 C 1S 0.00009 0.00030 0.00001 0.00000 0.00000 47 2S -0.00092 -0.00346 -0.00022 0.00000 0.00004 48 2PX -0.00258 -0.00402 -0.00310 0.00000 0.00034 49 2PY -0.00108 -0.00129 0.00000 0.00000 -0.00002 50 2PZ 0.00000 0.00000 0.00000 -0.00119 0.00000 51 3S -0.00081 -0.00855 0.00093 0.00000 -0.00006 52 3PX -0.00076 -0.00347 -0.00258 0.00000 0.00066 53 3PY -0.00144 0.00008 -0.00090 0.00000 -0.00001 54 3PZ 0.00000 0.00000 0.00000 -0.00456 0.00000 55 4XX 0.00000 0.00057 -0.00016 0.00000 0.00002 56 4YY -0.00005 -0.00021 0.00003 0.00000 0.00000 57 4ZZ 0.00006 0.00008 0.00004 0.00000 0.00000 58 4XY 0.00015 0.00021 -0.00015 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00016 0.00000 60 4YZ 0.00000 0.00000 0.00000 -0.00003 0.00000 61 5 H 1S 0.04251 0.01509 0.00000 0.02899 -0.00036 62 2S 0.02554 0.01199 0.00000 0.01909 -0.00037 63 6 H 1S 0.04251 0.01509 0.00000 0.02899 -0.00036 64 2S 0.02554 0.01200 0.00000 0.01909 -0.00037 65 7 O 1S 0.00102 0.00017 -0.00014 0.00000 0.00000 66 2S -0.01578 -0.00211 0.00059 0.00000 -0.00006 67 2PX 0.00277 -0.00090 0.00950 0.00000 -0.00037 68 2PY 0.00958 0.00871 0.00124 0.00000 0.00130 69 2PZ 0.00000 0.00000 0.00000 0.00881 0.00000 70 3S -0.05858 -0.00593 -0.00278 0.00000 -0.00114 71 3PX 0.00146 -0.00357 0.01284 0.00000 -0.00091 72 3PY 0.02160 0.01426 0.00007 0.00000 0.00269 73 3PZ 0.00000 0.00000 0.00000 0.02206 0.00000 74 4XX 0.00033 -0.00068 -0.00010 0.00000 0.00000 75 4YY 0.00275 0.00176 0.00042 0.00000 0.00022 76 4ZZ 0.00006 -0.00011 0.00003 0.00000 -0.00001 77 4XY 0.00051 -0.00002 0.00010 0.00000 -0.00007 78 4XZ 0.00000 0.00000 0.00000 0.00014 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00061 0.00000 80 8 H 1S 0.00012 0.00025 0.00017 0.00000 0.00000 81 2S 0.00134 0.00238 0.00120 0.00000 0.00000 82 9 H 1S 0.00012 0.00025 0.00017 0.00000 0.00000 83 2S 0.00134 0.00239 0.00119 0.00000 0.00000 41 42 43 44 45 41 4YY 0.00323 42 4ZZ -0.00059 0.00192 43 4XY 0.00000 0.00000 0.00329 44 4XZ 0.00000 0.00000 0.00000 0.00306 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00135 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S -0.00001 0.00000 0.00001 0.00000 0.00000 48 2PX -0.00008 0.00001 0.00005 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 51 3S -0.00020 0.00018 0.00002 0.00000 0.00000 52 3PX -0.00070 0.00028 -0.00020 0.00000 0.00000 53 3PY 0.00005 -0.00005 -0.00007 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 -0.00012 0.00007 55 4XX 0.00000 0.00000 0.00002 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S -0.00139 0.00353 0.00000 0.00456 0.00000 62 2S -0.00258 0.00275 0.00000 0.00126 0.00000 63 6 H 1S -0.00139 0.00353 0.00000 0.00456 0.00000 64 2S -0.00258 0.00275 0.00000 0.00126 0.00000 65 7 O 1S -0.00006 0.00000 -0.00007 0.00000 0.00000 66 2S 0.00170 -0.00014 0.00171 0.00000 0.00000 67 2PX 0.00256 -0.00019 0.00088 0.00000 0.00000 68 2PY -0.00031 -0.00024 0.00408 0.00000 0.00000 69 2PZ 0.00000 0.00000 0.00000 0.00113 0.00131 70 3S 0.00555 -0.00142 0.00144 0.00000 0.00000 71 3PX 0.00374 -0.00111 0.00006 0.00000 0.00000 72 3PY -0.00053 -0.00147 0.00194 0.00000 0.00000 73 3PZ 0.00000 0.00000 0.00000 0.00232 0.00245 74 4XX -0.00018 0.00004 0.00000 0.00000 0.00000 75 4YY -0.00004 -0.00006 0.00030 0.00000 0.00000 76 4ZZ -0.00002 0.00002 -0.00004 0.00000 0.00000 77 4XY 0.00018 -0.00002 0.00003 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 -0.00004 -0.00005 79 4YZ 0.00000 0.00000 0.00000 0.00008 0.00012 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00001 -0.00001 0.00000 0.00000 0.00000 82 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00001 -0.00001 0.00000 0.00000 0.00000 46 47 48 49 50 46 4 C 1S 2.05138 47 2S -0.01448 0.33614 48 2PX 0.00000 0.00000 0.33747 49 2PY 0.00000 0.00000 0.00000 0.42991 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.39585 51 3S -0.02665 0.20275 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.04784 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.05533 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.15184 55 4XX -0.00137 -0.00141 0.00000 0.00000 0.00000 56 4YY -0.00158 0.00217 0.00000 0.00000 0.00000 57 4ZZ -0.00085 -0.01278 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 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 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S 0.00000 0.00015 0.00044 0.00001 0.00020 65 7 O 1S 0.00000 -0.00005 -0.00068 -0.00006 0.00000 66 2S -0.00002 0.00057 0.01288 0.00167 0.00000 67 2PX -0.00032 0.01596 0.05105 0.01020 0.00000 68 2PY -0.00005 0.00268 0.00997 -0.00065 0.00000 69 2PZ 0.00000 0.00000 0.00000 0.00000 0.00263 70 3S 0.00014 -0.00588 0.01742 -0.00355 0.00000 71 3PX -0.00346 0.03154 0.04386 0.01236 0.00000 72 3PY -0.00086 0.00790 0.01561 -0.00398 0.00000 73 3PZ 0.00000 0.00000 0.00000 0.00000 0.00111 74 4XX -0.00020 0.00270 0.00023 0.00171 0.00000 75 4YY 0.00000 0.00014 0.00113 0.00000 0.00000 76 4ZZ 0.00000 -0.00037 -0.00048 0.00012 0.00000 77 4XY -0.00012 0.00136 0.00298 0.00023 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00155 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00037 80 8 H 1S -0.00250 0.03963 0.04697 0.05367 0.00000 81 2S -0.00182 0.02165 0.02550 0.03029 0.00000 82 9 H 1S 0.00000 -0.00018 -0.00002 -0.00048 0.00000 83 2S 0.00020 -0.00338 -0.00076 -0.00693 0.00000 51 52 53 54 55 51 3S 0.22817 52 3PX 0.00000 0.03426 53 3PY 0.00000 0.00000 0.03056 54 3PZ 0.00000 0.00000 0.00000 0.18208 55 4XX -0.00286 0.00000 0.00000 0.00000 0.00258 56 4YY 0.00271 0.00000 0.00000 0.00000 -0.00038 57 4ZZ -0.00704 0.00000 0.00000 0.00000 -0.00005 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S 0.00014 0.00029 -0.00005 0.00008 0.00000 62 2S 0.00100 0.00140 -0.00010 0.00154 -0.00003 63 6 H 1S 0.00014 0.00029 -0.00005 0.00008 0.00000 64 2S 0.00100 0.00140 -0.00010 0.00154 -0.00003 65 7 O 1S 0.00112 0.00050 -0.00039 0.00000 -0.00012 66 2S -0.01794 -0.00760 0.00434 0.00000 0.00278 67 2PX 0.00812 0.00754 0.00309 0.00000 0.00397 68 2PY 0.00236 -0.00105 0.00402 0.00000 0.00251 69 2PZ 0.00000 0.00000 0.00000 0.00214 0.00000 70 3S -0.05054 -0.01440 0.00533 0.00000 0.00334 71 3PX 0.01531 0.00522 0.00403 0.00000 0.00400 72 3PY 0.00684 -0.00164 0.01065 0.00000 0.00324 73 3PZ 0.00000 0.00000 0.00000 -0.00516 0.00000 74 4XX 0.00255 -0.00026 0.00056 0.00000 0.00012 75 4YY 0.00019 -0.00005 -0.00027 0.00000 0.00023 76 4ZZ -0.00029 0.00029 0.00008 0.00000 -0.00006 77 4XY 0.00037 0.00014 0.00014 0.00000 0.00015 78 4XZ 0.00000 0.00000 0.00000 0.00098 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00020 0.00000 80 8 H 1S 0.05037 0.02095 0.01577 0.00000 0.00005 81 2S 0.03781 0.01490 0.01383 0.00000 0.00012 82 9 H 1S -0.00351 -0.00032 -0.00340 0.00000 0.00001 83 2S -0.01231 -0.00075 -0.00826 0.00000 0.00044 56 57 58 59 60 56 4YY 0.00111 57 4ZZ 0.00004 0.00117 58 4XY 0.00000 0.00000 0.00268 59 4XZ 0.00000 0.00000 0.00000 0.00120 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00111 61 5 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 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S 0.00001 0.00000 -0.00001 -0.00005 0.00001 65 7 O 1S 0.00001 0.00000 -0.00009 0.00000 0.00000 66 2S -0.00022 -0.00010 0.00164 0.00000 0.00000 67 2PX -0.00066 -0.00042 0.00274 0.00000 0.00000 68 2PY 0.00014 -0.00006 0.00022 0.00000 0.00000 69 2PZ 0.00000 0.00000 0.00000 0.00260 0.00057 70 3S -0.00040 -0.00044 0.00204 0.00000 0.00000 71 3PX -0.00199 -0.00196 0.00095 0.00000 0.00000 72 3PY -0.00060 -0.00037 0.00097 0.00000 0.00000 73 3PZ 0.00000 0.00000 0.00000 0.00431 0.00106 74 4XX 0.00001 -0.00007 0.00001 0.00000 0.00000 75 4YY -0.00004 0.00000 0.00002 0.00000 0.00000 76 4ZZ 0.00001 0.00002 -0.00001 0.00000 0.00000 77 4XY 0.00001 -0.00005 -0.00005 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00011 -0.00001 79 4YZ 0.00000 0.00000 0.00000 0.00013 -0.00001 80 8 H 1S 0.00112 -0.00077 0.00499 0.00000 0.00000 81 2S 0.00092 -0.00059 0.00092 0.00000 0.00000 82 9 H 1S 0.00000 0.00000 0.00003 0.00000 0.00000 83 2S -0.00034 0.00005 0.00016 0.00000 0.00000 61 62 63 64 65 61 5 H 1S 0.22296 62 2S 0.11363 0.16738 63 6 H 1S -0.00057 -0.01038 0.22296 64 2S -0.01038 -0.03963 0.11363 0.16737 65 7 O 1S 0.00000 0.00004 0.00000 0.00004 2.07588 66 2S -0.00005 -0.00065 -0.00005 -0.00065 -0.04183 67 2PX -0.00008 -0.00150 -0.00008 -0.00150 0.00000 68 2PY -0.00004 -0.00117 -0.00004 -0.00117 0.00000 69 2PZ -0.00013 -0.00385 -0.00013 -0.00385 0.00000 70 3S -0.00168 -0.00273 -0.00168 -0.00273 -0.04088 71 3PX -0.00161 -0.00429 -0.00161 -0.00428 0.00000 72 3PY -0.00063 -0.00370 -0.00063 -0.00370 0.00000 73 3PZ -0.00326 -0.01650 -0.00326 -0.01650 0.00000 74 4XX 0.00004 0.00030 0.00004 0.00030 -0.00060 75 4YY 0.00000 -0.00026 0.00000 -0.00026 -0.00043 76 4ZZ 0.00000 0.00005 0.00000 0.00005 -0.00037 77 4XY 0.00002 -0.00002 0.00002 -0.00002 0.00000 78 4XZ 0.00005 0.00016 0.00005 0.00016 0.00000 79 4YZ 0.00001 -0.00006 0.00001 -0.00006 0.00000 80 8 H 1S 0.00000 -0.00001 0.00000 -0.00001 0.00000 81 2S 0.00000 -0.00017 0.00000 -0.00017 0.00019 82 9 H 1S 0.00000 -0.00001 0.00000 -0.00001 0.00000 83 2S 0.00000 -0.00017 0.00000 -0.00017 0.00000 66 67 68 69 70 66 2S 0.50759 67 2PX 0.00000 0.53309 68 2PY 0.00000 0.00000 0.65668 69 2PZ 0.00000 0.00000 0.00000 0.82970 70 3S 0.45182 0.00000 0.00000 0.00000 0.73385 71 3PX 0.00000 0.13984 0.00000 0.00000 0.00000 72 3PY 0.00000 0.00000 0.21228 0.00000 0.00000 73 3PZ 0.00000 0.00000 0.00000 0.29966 0.00000 74 4XX 0.00180 0.00000 0.00000 0.00000 0.00145 75 4YY -0.00413 0.00000 0.00000 0.00000 -0.01135 76 4ZZ -0.00609 0.00000 0.00000 0.00000 -0.00795 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S -0.00007 -0.00017 -0.00001 0.00000 -0.00306 81 2S -0.00280 -0.00393 -0.00017 0.00000 -0.01497 82 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00003 0.00010 0.00015 0.00000 0.00003 71 72 73 74 75 71 3PX 0.14821 72 3PY 0.00000 0.27409 73 3PZ 0.00000 0.00000 0.43488 74 4XX 0.00000 0.00000 0.00000 0.00093 75 4YY 0.00000 0.00000 0.00000 -0.00010 0.00287 76 4ZZ 0.00000 0.00000 0.00000 0.00002 -0.00008 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S -0.00243 -0.00018 0.00000 0.00015 0.00000 81 2S -0.01024 -0.00041 0.00000 0.00044 0.00013 82 9 H 1S 0.00002 0.00003 0.00000 0.00000 0.00000 83 2S 0.00083 0.00140 0.00000 0.00000 0.00003 76 77 78 79 80 76 4ZZ 0.00055 77 4XY 0.00000 0.00160 78 4XZ 0.00000 0.00000 0.00053 79 4YZ 0.00000 0.00000 0.00000 0.00136 80 8 H 1S 0.00000 0.00002 0.00000 0.00000 0.21474 81 2S 0.00013 0.00009 0.00000 0.00000 0.09813 82 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00000 0.00000 0.00000 0.00002 81 82 83 81 2S 0.11773 82 9 H 1S 0.00002 0.21474 83 2S 0.00055 0.09813 0.11773 Gross orbital populations: 1 1 1 C 1S 1.99165 2 2S 0.70980 3 2PX 0.61270 4 2PY 0.76858 5 2PZ 0.64372 6 3S 0.45712 7 3PX 0.11469 8 3PY 0.15777 9 3PZ 0.44773 10 4XX 0.01082 11 4YY 0.01109 12 4ZZ -0.02645 13 4XY 0.02002 14 4XZ 0.00854 15 4YZ 0.00869 16 2 O 1S 1.99242 17 2S 0.90339 18 2PX 0.80758 19 2PY 0.95093 20 2PZ 1.13701 21 3S 1.00798 22 3PX 0.40720 23 3PY 0.56917 24 3PZ 0.70011 25 4XX 0.01065 26 4YY -0.00021 27 4ZZ -0.01525 28 4XY 0.01068 29 4XZ 0.00434 30 4YZ 0.00337 31 3 C 1S 1.99198 32 2S 0.71450 33 2PX 0.64988 34 2PY 0.51474 35 2PZ 0.79126 36 3S 0.47691 37 3PX 0.17831 38 3PY 0.10654 39 3PZ 0.30069 40 4XX 0.00112 41 4YY 0.00065 42 4ZZ 0.01125 43 4XY 0.02356 44 4XZ 0.02148 45 4YZ 0.00914 46 4 C 1S 1.99165 47 2S 0.70981 48 2PX 0.61192 49 2PY 0.76899 50 2PZ 0.64394 51 3S 0.45729 52 3PX 0.11457 53 3PY 0.15791 54 3PZ 0.44795 55 4XX 0.01076 56 4YY 0.01119 57 4ZZ -0.02645 58 4XY 0.01996 59 4XZ 0.00855 60 4YZ 0.00865 61 5 H 1S 0.53838 62 2S 0.30509 63 6 H 1S 0.53838 64 2S 0.30509 65 7 O 1S 1.99242 66 2S 0.90337 67 2PX 0.80786 68 2PY 0.95064 69 2PZ 1.13712 70 3S 1.00786 71 3PX 0.40758 72 3PY 0.56872 73 3PZ 0.70012 74 4XX 0.01066 75 4YY -0.00017 76 4ZZ -0.01525 77 4XY 0.01064 78 4XZ 0.00434 79 4YZ 0.00337 80 8 H 1S 0.53011 81 2S 0.30453 82 9 H 1S 0.53010 83 2S 0.30453 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.821681 0.246143 -0.055744 0.621756 0.005026 0.005024 2 O 0.246143 8.188175 0.253177 -0.041530 -0.041513 -0.041510 3 C -0.055744 0.253177 4.663902 -0.055755 0.360199 0.360201 4 C 0.621756 -0.041530 -0.055755 4.822085 0.005026 0.005028 5 H 0.005026 -0.041513 0.360199 0.005026 0.617591 -0.060968 6 H 0.005024 -0.041510 0.360201 0.005028 -0.060968 0.617586 7 O -0.041487 -0.038923 0.253430 0.246061 -0.041539 -0.041539 8 H -0.039736 0.002623 0.006292 0.373786 -0.000177 -0.000177 9 H 0.373797 -0.037284 0.006292 -0.039760 -0.000176 -0.000176 7 8 9 1 C -0.041487 -0.039736 0.373797 2 O -0.038923 0.002623 -0.037284 3 C 0.253430 0.006292 0.006292 4 C 0.246061 0.373786 -0.039760 5 H -0.041539 -0.000177 -0.000176 6 H -0.041539 -0.000177 -0.000176 7 O 8.187941 -0.037281 0.002621 8 H -0.037281 0.528723 0.000583 9 H 0.002621 0.000583 0.528736 Mulliken charges: 1 1 C 0.063540 2 O -0.489358 3 C 0.208006 4 C 0.063303 5 H 0.156530 6 H 0.156531 7 O -0.489285 8 H 0.165364 9 H 0.165369 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.228909 2 O -0.489358 3 C 0.521067 4 C 0.228667 7 O -0.489285 Electronic spatial extent (au): = 302.8087 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4454 Y= 0.0007 Z= 0.0000 Tot= 0.4454 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.0965 YY= -30.8930 ZZ= -29.3163 XY= -0.0112 XZ= 0.0000 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.6721 YY= -3.1244 ZZ= -1.5477 XY= -0.0112 XZ= 0.0000 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.4902 YYY= 0.0327 ZZZ= -0.0001 XYY= -6.8232 XXY= -0.0258 XXZ= 0.0000 XZZ= 3.9364 YZZ= -0.0070 YYZ= 0.0001 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -171.3830 YYYY= -158.7455 ZZZZ= -33.6594 XXXY= 0.0362 XXXZ= 0.0000 YYYX= -0.0344 YYYZ= 0.0005 ZZZX= 0.0003 ZZZY= 0.0003 XXYY= -47.7165 XXZZ= -36.4892 YYZZ= -32.9720 XXYZ= 0.0002 YYXZ= 0.0000 ZZXY= 0.0026 N-N= 1.753467659413D+02 E-N=-9.756969396346D+02 KE= 2.646216698467D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.173591 29.027893 2 O -19.173588 29.027829 3 O -10.295722 15.889688 4 O -10.236886 15.875332 5 O -10.236083 15.888006 6 O -1.090667 2.291567 7 O -1.001372 2.777680 8 O -0.765048 1.739299 9 O -0.646117 1.928412 10 O -0.612071 1.724774 11 O -0.533822 1.302090 12 O -0.501629 1.205382 13 O -0.446850 1.660253 14 O -0.436402 1.807612 15 O -0.388911 2.025152 16 O -0.355701 1.398825 17 O -0.349311 2.521793 18 O -0.340754 2.228392 19 O -0.191936 1.990857 20 V 0.037707 1.664362 21 V 0.102827 1.949314 22 V 0.114111 1.026669 23 V 0.121293 1.630232 24 V 0.146538 1.778452 25 V 0.157943 1.346602 26 V 0.166550 1.064956 27 V 0.179219 2.416678 28 V 0.324585 1.871669 29 V 0.383026 2.389717 30 V 0.480273 1.825367 31 V 0.515419 2.418141 32 V 0.523018 1.950985 33 V 0.536041 2.561553 34 V 0.583694 1.891293 35 V 0.596454 2.523141 36 V 0.622792 2.149523 37 V 0.682934 2.093838 38 V 0.734298 2.126036 39 V 0.813652 2.615860 40 V 0.820205 2.623506 41 V 0.836108 2.755333 42 V 0.874194 2.484874 43 V 0.897475 2.613220 44 V 0.969501 3.534413 45 V 0.990009 2.257650 46 V 1.026753 2.786569 47 V 1.051174 2.597676 48 V 1.069348 3.151666 49 V 1.145090 2.831670 50 V 1.202017 2.594072 51 V 1.361269 3.181121 52 V 1.393044 2.542870 53 V 1.411353 2.500027 54 V 1.451002 2.692032 55 V 1.533446 2.854849 56 V 1.578612 2.692693 57 V 1.673702 2.902347 58 V 1.714141 2.723321 59 V 1.869182 3.334834 60 V 1.906544 3.542062 61 V 1.908893 3.931144 62 V 1.938916 3.434332 63 V 1.994365 3.355214 64 V 2.036319 3.787913 65 V 2.177842 3.729312 66 V 2.178511 3.845123 67 V 2.186889 3.415887 68 V 2.214953 3.410401 69 V 2.345408 3.592725 70 V 2.383854 3.668058 71 V 2.521899 3.762607 72 V 2.528945 4.279244 73 V 2.677254 4.351333 74 V 2.705848 4.250007 75 V 2.731837 4.859484 76 V 2.824447 4.584563 77 V 2.875898 4.580749 78 V 3.087044 4.786216 79 V 3.915984 10.586485 80 V 3.976328 10.873183 81 V 4.134969 10.245874 82 V 4.296583 10.180532 83 V 4.349706 9.998403 Total kinetic energy from orbitals= 2.646216698467D+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 -0.019564465 -0.017860876 0.000004827 2 8 -0.002372493 -0.012659953 -0.000002772 3 6 0.035072289 0.000125801 -0.000000943 4 6 -0.019684501 0.017840497 -0.000005025 5 1 -0.005577419 -0.000008729 -0.005624146 6 1 -0.005577215 -0.000009935 0.005624737 7 8 -0.002122564 0.012600093 0.000003197 8 1 0.009932715 -0.000491218 -0.000000377 9 1 0.009893652 0.000464321 0.000000501 ------------------------------------------------------------------- Cartesian Forces: Max 0.035072289 RMS 0.011037438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020535711 RMS 0.006526979 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 --- 0.01060 0.02020 0.02410 0.02641 0.07758 Eigenvalues --- 0.10079 0.11297 0.11671 0.16000 0.16000 Eigenvalues --- 0.22530 0.23578 0.33977 0.33977 0.35141 Eigenvalues --- 0.36225 0.37430 0.37435 0.42883 0.44657 Eigenvalues --- 0.53503 RFO step: Lambda=-5.43694629D-03 EMin= 1.05988430D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02515269 RMS(Int)= 0.00068222 Iteration 2 RMS(Cart)= 0.00064158 RMS(Int)= 0.00023661 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00023661 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65056 -0.01013 0.00000 -0.02223 -0.02229 2.62827 R2 2.54286 -0.02054 0.00000 -0.03652 -0.03669 2.50617 R3 2.01903 0.00714 0.00000 0.01881 0.01881 2.03784 R4 2.75759 -0.01484 0.00000 -0.03924 -0.03910 2.71850 R5 2.07370 -0.00185 0.00000 -0.00536 -0.00536 2.06833 R6 2.07370 -0.00185 0.00000 -0.00537 -0.00537 2.06833 R7 2.75630 -0.01467 0.00000 -0.03871 -0.03857 2.71773 R8 2.65137 -0.01027 0.00000 -0.02258 -0.02264 2.62873 R9 2.01895 0.00716 0.00000 0.01886 0.01886 2.03781 A1 1.93073 0.00236 0.00000 0.00736 0.00723 1.93796 A2 1.96780 0.00575 0.00000 0.03820 0.03827 2.00607 A3 2.38465 -0.00811 0.00000 -0.04556 -0.04550 2.33916 A4 1.85489 -0.00464 0.00000 -0.02134 -0.02110 1.83379 A5 1.89162 0.00106 0.00000 0.01423 0.01367 1.90529 A6 1.89162 0.00106 0.00000 0.01425 0.01368 1.90530 A7 1.85365 0.00456 0.00000 0.02800 0.02778 1.88143 A8 2.03434 -0.00763 0.00000 -0.07546 -0.07544 1.95890 A9 1.89228 0.00103 0.00000 0.01397 0.01339 1.90567 A10 1.89228 0.00103 0.00000 0.01396 0.01339 1.90567 A11 1.93044 0.00234 0.00000 0.00727 0.00714 1.93759 A12 2.38537 -0.00814 0.00000 -0.04573 -0.04566 2.33971 A13 1.96737 0.00579 0.00000 0.03846 0.03852 2.00589 A14 1.85507 -0.00462 0.00000 -0.02129 -0.02105 1.83402 D1 -0.00004 0.00000 0.00000 0.00007 0.00007 0.00003 D2 3.14159 0.00000 0.00000 0.00003 0.00003 -3.14157 D3 0.00007 0.00000 0.00000 -0.00009 -0.00009 -0.00002 D4 -3.14158 0.00000 0.00000 -0.00003 -0.00003 3.14157 D5 -3.14157 0.00000 0.00000 -0.00003 -0.00003 3.14158 D6 -0.00004 0.00000 0.00000 0.00003 0.00003 -0.00001 D7 2.03010 0.00405 0.00000 0.03756 0.03790 2.06800 D8 -2.03010 -0.00406 0.00000 -0.03761 -0.03795 -2.06806 D9 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00003 D10 0.00004 0.00000 0.00000 -0.00002 -0.00002 0.00002 D11 -2.02962 -0.00408 0.00000 -0.03781 -0.03815 -2.06777 D12 2.02970 0.00408 0.00000 0.03777 0.03811 2.06781 D13 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D14 3.14157 0.00000 0.00000 0.00003 0.00003 -3.14159 Item Value Threshold Converged? Maximum Force 0.020536 0.000450 NO RMS Force 0.006527 0.000300 NO Maximum Displacement 0.070035 0.001800 NO RMS Displacement 0.025504 0.001200 NO Predicted change in Energy=-2.800820D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.986834 0.661622 0.000010 2 8 0 -0.310585 1.162709 -0.000015 3 6 0 -1.159925 0.001635 0.000002 4 6 0 0.984970 -0.664585 0.000002 5 1 0 -1.770080 0.002791 0.908667 6 1 0 -1.770103 0.002769 -0.908647 7 8 0 -0.314264 -1.161622 -0.000002 8 1 0 1.758901 -1.415514 -0.000001 9 1 0 1.763296 1.409956 0.000024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.390821 0.000000 3 C 2.245920 1.438566 0.000000 4 C 1.326208 2.239970 2.245980 0.000000 5 H 2.976624 2.073943 1.094515 2.976804 0.000000 6 H 2.976650 2.073950 1.094514 2.976815 1.817314 7 O 2.239883 2.324334 1.438162 1.391063 2.073870 8 H 2.215983 3.306056 3.244667 1.078362 3.910368 9 H 1.078377 2.088567 3.244779 2.215742 3.910306 6 7 8 9 6 H 0.000000 7 O 2.073863 0.000000 8 H 3.910375 2.088654 0.000000 9 H 3.910341 3.305945 2.825474 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 -0.989880 -0.662774 0.000010 2 8 0 0.308130 -1.162326 -0.000015 3 6 0 1.156097 -0.000249 0.000002 4 6 0 -0.989584 0.663434 0.000002 5 1 0 1.766253 -0.000682 0.908667 6 1 0 1.766276 -0.000660 -0.908646 7 8 0 0.309061 1.162008 -0.000002 8 1 0 -1.764403 1.413448 0.000000 9 1 0 -1.765456 -1.412026 0.000025 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8934480 8.5013961 4.4745938 Standard basis: 6-31G(d) (6D, 7F) There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.0001460049 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= 83 RedAO= T EigKep= 2.17D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aoz15\Chemistry\Year 3\TS Comp\Exercises\Exercise_2\Reactants\aoz15_1_3_dioxole_B3LYP_level_2nd_attempt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000005 0.000000 -0.000585 Ang= -0.07 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=7023057. 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) = -267.109879049 A.U. after 11 cycles NFock= 11 Conv=0.61D-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 -0.002362163 0.006081120 -0.000001132 2 8 -0.000791288 -0.005601928 0.000000583 3 6 0.008832839 0.000104489 -0.000000155 4 6 -0.002546820 -0.006088045 0.000001170 5 1 -0.003264842 -0.000005736 0.000232453 6 1 -0.003264842 -0.000004233 -0.000232271 7 8 -0.000650979 0.005504320 -0.000000680 8 1 0.002035348 0.002188711 0.000000457 9 1 0.002012747 -0.002178698 -0.000000425 ------------------------------------------------------------------- Cartesian Forces: Max 0.008832839 RMS 0.003138924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003625838 RMS 0.001560717 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= -3.26D-03 DEPred=-2.80D-03 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 1.65D-01 DXNew= 5.0454D-01 4.9490D-01 Trust test= 1.17D+00 RLast= 1.65D-01 DXMaxT set to 4.95D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01055 0.02036 0.02375 0.02619 0.07373 Eigenvalues --- 0.08601 0.11606 0.11960 0.14045 0.16000 Eigenvalues --- 0.22521 0.24569 0.33131 0.33977 0.34715 Eigenvalues --- 0.36244 0.37433 0.37990 0.42863 0.44630 Eigenvalues --- 0.56940 RFO step: Lambda=-3.94272199D-04 EMin= 1.05479387D-02 Quartic linear search produced a step of 0.22450. Iteration 1 RMS(Cart)= 0.01306765 RMS(Int)= 0.00016166 Iteration 2 RMS(Cart)= 0.00014468 RMS(Int)= 0.00006758 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006758 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62827 -0.00134 -0.00500 0.00026 -0.00476 2.62351 R2 2.50617 0.00119 -0.00824 0.00914 0.00085 2.50702 R3 2.03784 -0.00006 0.00422 -0.00323 0.00099 2.03883 R4 2.71850 -0.00303 -0.00878 -0.00458 -0.01332 2.70517 R5 2.06833 0.00201 -0.00120 0.00811 0.00691 2.07524 R6 2.06833 0.00201 -0.00120 0.00811 0.00691 2.07524 R7 2.71773 -0.00292 -0.00866 -0.00430 -0.01291 2.70482 R8 2.62873 -0.00141 -0.00508 0.00012 -0.00498 2.62374 R9 2.03781 -0.00006 0.00423 -0.00325 0.00099 2.03880 A1 1.93796 -0.00121 0.00162 -0.00580 -0.00421 1.93375 A2 2.00607 0.00363 0.00859 0.01879 0.02739 2.03346 A3 2.33916 -0.00242 -0.01021 -0.01299 -0.02318 2.31597 A4 1.83379 0.00145 -0.00474 0.00930 0.00463 1.83843 A5 1.90529 0.00079 0.00307 0.00601 0.00892 1.91421 A6 1.90530 0.00079 0.00307 0.00599 0.00890 1.91420 A7 1.88143 -0.00050 0.00624 -0.00710 -0.00094 1.88049 A8 1.95890 -0.00256 -0.01694 -0.01635 -0.03326 1.92564 A9 1.90567 0.00077 0.00301 0.00585 0.00869 1.91437 A10 1.90567 0.00078 0.00301 0.00586 0.00871 1.91437 A11 1.93759 -0.00116 0.00160 -0.00554 -0.00397 1.93362 A12 2.33971 -0.00246 -0.01025 -0.01326 -0.02349 2.31621 A13 2.00589 0.00363 0.00865 0.01879 0.02746 2.03335 A14 1.83402 0.00142 -0.00473 0.00914 0.00448 1.83850 D1 0.00003 0.00000 0.00002 -0.00006 -0.00004 -0.00001 D2 -3.14157 0.00000 0.00001 -0.00002 -0.00002 -3.14159 D3 -0.00002 0.00000 -0.00002 0.00008 0.00006 0.00004 D4 3.14157 0.00000 -0.00001 0.00003 0.00003 -3.14159 D5 3.14158 0.00000 -0.00001 0.00003 0.00003 -3.14158 D6 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00002 D7 2.06800 0.00108 0.00851 0.00629 0.01490 2.08291 D8 -2.06806 -0.00108 -0.00852 -0.00626 -0.01489 -2.08294 D9 -0.00003 0.00000 -0.00001 0.00002 0.00001 -0.00002 D10 0.00002 0.00000 -0.00001 0.00002 0.00002 0.00004 D11 -2.06777 -0.00109 -0.00856 -0.00635 -0.01501 -2.08278 D12 2.06781 0.00109 0.00856 0.00638 0.01504 2.08285 D13 0.00000 0.00000 0.00002 -0.00006 -0.00005 -0.00004 D14 -3.14159 0.00000 0.00001 -0.00003 -0.00002 3.14157 Item Value Threshold Converged? Maximum Force 0.003626 0.000450 NO RMS Force 0.001561 0.000300 NO Maximum Displacement 0.033489 0.001800 NO RMS Displacement 0.013079 0.001200 NO Predicted change in Energy=-3.267815D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.985377 0.661832 -0.000002 2 8 0 -0.311742 1.156669 0.000000 3 6 0 -1.157513 0.001718 0.000001 4 6 0 0.983393 -0.664824 0.000014 5 1 0 -1.784781 0.002771 0.901396 6 1 0 -1.784806 0.002793 -0.901375 7 8 0 -0.315380 -1.155655 -0.000021 8 1 0 1.775069 -1.397793 0.000023 9 1 0 1.779427 1.392249 0.000003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.388302 0.000000 3 C 2.242259 1.431516 0.000000 4 C 1.326657 2.234997 2.242265 0.000000 5 H 2.986746 2.076979 1.098171 2.986797 0.000000 6 H 2.986758 2.076975 1.098170 2.986828 1.802771 7 O 2.235000 2.312326 1.431328 1.388425 2.076931 8 H 2.205826 3.298493 3.249410 1.078886 3.930214 9 H 1.078900 2.104397 3.249491 2.205724 3.930234 6 7 8 9 6 H 0.000000 7 O 2.076934 0.000000 8 H 3.930250 2.104425 0.000000 9 H 3.930246 3.298489 2.790045 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 -0.988859 -0.663085 -0.000001 2 8 0 0.308893 -1.156262 0.000001 3 6 0 1.153184 -0.000230 0.000003 4 6 0 -0.988572 0.663572 0.000015 5 1 0 1.780453 -0.000479 0.901398 6 1 0 1.780479 -0.000501 -0.901373 7 8 0 0.309571 1.156065 -0.000020 8 1 0 -1.781186 1.395527 0.000024 9 1 0 -1.781974 -1.394518 0.000004 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8813222 8.5829563 4.4918643 Standard basis: 6-31G(d) (6D, 7F) There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.3270889090 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= 83 RedAO= T EigKep= 2.19D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aoz15\Chemistry\Year 3\TS Comp\Exercises\Exercise_2\Reactants\aoz15_1_3_dioxole_B3LYP_level_2nd_attempt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 0.000000 -0.000043 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=7023057. 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) = -267.110210972 A.U. after 10 cycles NFock= 10 Conv=0.90D-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 -0.000281419 0.002670421 0.000002530 2 8 0.000020667 -0.000057669 -0.000001417 3 6 0.001524498 0.000055057 -0.000000005 4 6 -0.000362164 -0.002689109 -0.000002450 5 1 -0.000263821 -0.000002899 0.000492771 6 1 -0.000263844 -0.000004005 -0.000492683 7 8 0.000093755 0.000022820 0.000001247 8 1 -0.000227140 0.000453251 -0.000000267 9 1 -0.000240532 -0.000447868 0.000000273 ------------------------------------------------------------------- Cartesian Forces: Max 0.002689109 RMS 0.000817704 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002004374 RMS 0.000437429 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= -3.32D-04 DEPred=-3.27D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 7.40D-02 DXNew= 8.3231D-01 2.2191D-01 Trust test= 1.02D+00 RLast= 7.40D-02 DXMaxT set to 4.95D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01054 0.02034 0.02356 0.02606 0.07285 Eigenvalues --- 0.08691 0.11651 0.12009 0.13564 0.16000 Eigenvalues --- 0.22526 0.25257 0.32156 0.33977 0.34729 Eigenvalues --- 0.36234 0.37433 0.38075 0.42842 0.44264 Eigenvalues --- 0.58447 RFO step: Lambda=-1.69636188D-05 EMin= 1.05386202D-02 Quartic linear search produced a step of 0.04766. Iteration 1 RMS(Cart)= 0.00113552 RMS(Int)= 0.00000177 Iteration 2 RMS(Cart)= 0.00000127 RMS(Int)= 0.00000111 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000111 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62351 -0.00058 -0.00023 -0.00128 -0.00151 2.62200 R2 2.50702 0.00200 0.00004 0.00364 0.00368 2.51070 R3 2.03883 -0.00048 0.00005 -0.00122 -0.00117 2.03765 R4 2.70517 -0.00017 -0.00063 -0.00070 -0.00133 2.70384 R5 2.07524 0.00056 0.00033 0.00149 0.00182 2.07706 R6 2.07524 0.00056 0.00033 0.00149 0.00182 2.07706 R7 2.70482 -0.00012 -0.00062 -0.00054 -0.00115 2.70366 R8 2.62374 -0.00062 -0.00024 -0.00139 -0.00162 2.62212 R9 2.03880 -0.00047 0.00005 -0.00121 -0.00116 2.03764 A1 1.93375 -0.00011 -0.00020 0.00026 0.00006 1.93381 A2 2.03346 0.00022 0.00131 0.00064 0.00195 2.03541 A3 2.31597 -0.00012 -0.00110 -0.00090 -0.00200 2.31397 A4 1.83843 -0.00030 0.00022 -0.00184 -0.00162 1.83681 A5 1.91421 -0.00022 0.00043 -0.00087 -0.00045 1.91376 A6 1.91420 -0.00021 0.00042 -0.00086 -0.00044 1.91377 A7 1.88049 0.00081 -0.00004 0.00315 0.00311 1.88360 A8 1.92564 0.00008 -0.00159 0.00047 -0.00112 1.92452 A9 1.91437 -0.00022 0.00041 -0.00091 -0.00050 1.91387 A10 1.91437 -0.00022 0.00042 -0.00093 -0.00051 1.91386 A11 1.93362 -0.00010 -0.00019 0.00029 0.00009 1.93371 A12 2.31621 -0.00013 -0.00112 -0.00099 -0.00210 2.31411 A13 2.03335 0.00023 0.00131 0.00070 0.00201 2.03536 A14 1.83850 -0.00030 0.00021 -0.00185 -0.00164 1.83686 D1 -0.00001 0.00000 0.00000 0.00006 0.00006 0.00004 D2 -3.14159 0.00000 0.00000 0.00002 0.00002 -3.14157 D3 0.00004 0.00000 0.00000 -0.00007 -0.00007 -0.00003 D4 -3.14159 0.00000 0.00000 -0.00003 -0.00003 3.14157 D5 -3.14158 0.00000 0.00000 -0.00003 -0.00002 3.14158 D6 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D7 2.08291 0.00009 0.00071 0.00024 0.00095 2.08386 D8 -2.08294 -0.00009 -0.00071 -0.00028 -0.00099 -2.08394 D9 -0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00004 D10 0.00004 0.00000 0.00000 -0.00002 -0.00002 0.00002 D11 -2.08278 -0.00009 -0.00072 -0.00031 -0.00103 -2.08381 D12 2.08285 0.00009 0.00072 0.00028 0.00100 2.08386 D13 -0.00004 0.00000 0.00000 0.00005 0.00005 0.00001 D14 3.14157 0.00000 0.00000 0.00002 0.00002 3.14159 Item Value Threshold Converged? Maximum Force 0.002004 0.000450 NO RMS Force 0.000437 0.000300 NO Maximum Displacement 0.003437 0.001800 NO RMS Displacement 0.001135 0.001200 YES Predicted change in Energy=-9.179796D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.984213 0.662790 0.000013 2 8 0 -0.312123 1.157440 -0.000022 3 6 0 -1.155694 0.001754 0.000001 4 6 0 0.982201 -0.665814 -0.000001 5 1 0 -1.784015 0.002792 0.901835 6 1 0 -1.784044 0.002772 -0.901812 7 8 0 -0.315730 -1.156440 -0.000004 8 1 0 1.774954 -1.396714 0.000001 9 1 0 1.779280 1.391180 0.000027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.387503 0.000000 3 C 2.239681 1.430812 0.000000 4 C 1.328606 2.235963 2.239697 0.000000 5 H 2.985292 2.076782 1.099133 2.985347 0.000000 6 H 2.985324 2.076785 1.099132 2.985362 1.803647 7 O 2.235945 2.313883 1.430717 1.387566 2.076775 8 H 2.206089 3.298423 3.247215 1.078273 3.929145 9 H 1.078278 2.104424 3.247241 2.206028 3.929116 6 7 8 9 6 H 0.000000 7 O 2.076771 0.000000 8 H 3.929159 2.104445 0.000000 9 H 3.929156 3.298399 2.787898 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 -0.987768 -0.664239 0.000015 2 8 0 0.309297 -1.156974 -0.000020 3 6 0 1.151160 -0.000043 0.000003 4 6 0 -0.987719 0.664366 0.000001 5 1 0 1.779482 -0.000153 0.901837 6 1 0 1.779511 -0.000133 -0.901810 7 8 0 0.309486 1.156909 -0.000002 8 1 0 -1.781550 1.394095 0.000003 9 1 0 -1.781758 -1.393803 0.000029 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8975448 8.5707038 4.4927731 Standard basis: 6-31G(d) (6D, 7F) There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.3463616545 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= 83 RedAO= T EigKep= 2.20D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aoz15\Chemistry\Year 3\TS Comp\Exercises\Exercise_2\Reactants\aoz15_1_3_dioxole_B3LYP_level_2nd_attempt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000003 0.000000 -0.000097 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=7023057. 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) = -267.110218582 A.U. after 9 cycles NFock= 9 Conv=0.14D-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 0.000122231 0.000013458 -0.000001982 2 8 0.000162548 -0.000175732 0.000001100 3 6 -0.000693190 0.000031216 0.000000003 4 6 0.000077988 -0.000018643 0.000002084 5 1 0.000049399 -0.000003966 0.000032389 6 1 0.000049390 -0.000002856 -0.000032288 7 8 0.000194756 0.000152919 -0.000001318 8 1 0.000021012 0.000049584 0.000000399 9 1 0.000015865 -0.000045980 -0.000000388 ------------------------------------------------------------------- Cartesian Forces: Max 0.000693190 RMS 0.000153228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000368578 RMS 0.000102902 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= -7.61D-06 DEPred=-9.18D-06 R= 8.29D-01 TightC=F SS= 1.41D+00 RLast= 8.26D-03 DXNew= 8.3231D-01 2.4789D-02 Trust test= 8.29D-01 RLast= 8.26D-03 DXMaxT set to 4.95D-01 ITU= 1 1 1 0 Eigenvalues --- 0.01053 0.02034 0.02354 0.02605 0.07263 Eigenvalues --- 0.09024 0.11673 0.12032 0.12690 0.16000 Eigenvalues --- 0.22526 0.28184 0.33661 0.33977 0.35176 Eigenvalues --- 0.36238 0.37432 0.37627 0.42834 0.45265 Eigenvalues --- 0.57577 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-6.92583725D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.85492 0.14508 Iteration 1 RMS(Cart)= 0.00036376 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62200 0.00008 0.00022 -0.00014 0.00008 2.62208 R2 2.51070 -0.00014 -0.00053 0.00037 -0.00017 2.51053 R3 2.03765 -0.00002 0.00017 -0.00024 -0.00007 2.03758 R4 2.70384 0.00012 0.00019 0.00011 0.00030 2.70415 R5 2.07706 0.00000 -0.00026 0.00027 0.00001 2.07707 R6 2.07706 0.00000 -0.00026 0.00027 0.00001 2.07707 R7 2.70366 0.00014 0.00017 0.00020 0.00036 2.70403 R8 2.62212 0.00006 0.00024 -0.00020 0.00004 2.62216 R9 2.03764 -0.00002 0.00017 -0.00023 -0.00007 2.03757 A1 1.93381 -0.00006 -0.00001 -0.00025 -0.00026 1.93354 A2 2.03541 0.00008 -0.00028 0.00061 0.00033 2.03574 A3 2.31397 -0.00001 0.00029 -0.00036 -0.00007 2.31390 A4 1.83681 0.00025 0.00023 0.00059 0.00083 1.83764 A5 1.91376 0.00008 0.00006 0.00004 0.00010 1.91386 A6 1.91377 0.00008 0.00006 0.00003 0.00009 1.91386 A7 1.88360 -0.00037 -0.00045 -0.00071 -0.00116 1.88244 A8 1.92452 0.00005 0.00016 0.00065 0.00082 1.92534 A9 1.91387 0.00007 0.00007 -0.00002 0.00005 1.91392 A10 1.91386 0.00007 0.00007 -0.00002 0.00006 1.91392 A11 1.93371 -0.00005 -0.00001 -0.00020 -0.00022 1.93350 A12 2.31411 -0.00003 0.00031 -0.00043 -0.00012 2.31399 A13 2.03536 0.00008 -0.00029 0.00063 0.00034 2.03570 A14 1.83686 0.00024 0.00024 0.00057 0.00081 1.83766 D1 0.00004 0.00000 -0.00001 -0.00003 -0.00004 0.00001 D2 -3.14157 0.00000 0.00000 -0.00001 -0.00001 -3.14158 D3 -0.00003 0.00000 0.00001 0.00004 0.00005 0.00002 D4 3.14157 0.00000 0.00000 0.00002 0.00002 3.14159 D5 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14158 D6 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D7 2.08386 -0.00008 -0.00014 -0.00042 -0.00056 2.08330 D8 -2.08394 0.00008 0.00014 0.00043 0.00057 -2.08336 D9 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00003 D10 0.00002 0.00000 0.00000 0.00001 0.00002 0.00004 D11 -2.08381 0.00008 0.00015 0.00040 0.00055 -2.08326 D12 2.08386 -0.00008 -0.00015 -0.00038 -0.00052 2.08333 D13 0.00001 0.00000 -0.00001 -0.00003 -0.00004 -0.00003 D14 3.14159 0.00000 0.00000 -0.00001 -0.00002 3.14157 Item Value Threshold Converged? Maximum Force 0.000369 0.000450 YES RMS Force 0.000103 0.000300 YES Maximum Displacement 0.001269 0.001800 YES RMS Displacement 0.000364 0.001200 YES Predicted change in Energy=-6.381722D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3875 -DE/DX = 0.0001 ! ! R2 R(1,4) 1.3286 -DE/DX = -0.0001 ! ! R3 R(1,9) 1.0783 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4308 -DE/DX = 0.0001 ! ! R5 R(3,5) 1.0991 -DE/DX = 0.0 ! ! R6 R(3,6) 1.0991 -DE/DX = 0.0 ! ! R7 R(3,7) 1.4307 -DE/DX = 0.0001 ! ! R8 R(4,7) 1.3876 -DE/DX = 0.0001 ! ! R9 R(4,8) 1.0783 -DE/DX = 0.0 ! ! A1 A(2,1,4) 110.7989 -DE/DX = -0.0001 ! ! A2 A(2,1,9) 116.6204 -DE/DX = 0.0001 ! ! A3 A(4,1,9) 132.5807 -DE/DX = 0.0 ! ! A4 A(1,2,3) 105.2412 -DE/DX = 0.0002 ! ! A5 A(2,3,5) 109.6505 -DE/DX = 0.0001 ! ! A6 A(2,3,6) 109.6508 -DE/DX = 0.0001 ! ! A7 A(2,3,7) 107.9222 -DE/DX = -0.0004 ! ! A8 A(5,3,6) 110.2671 -DE/DX = 0.0001 ! ! A9 A(5,3,7) 109.6565 -DE/DX = 0.0001 ! ! A10 A(6,3,7) 109.6562 -DE/DX = 0.0001 ! ! A11 A(1,4,7) 110.7937 -DE/DX = -0.0001 ! ! A12 A(1,4,8) 132.5886 -DE/DX = 0.0 ! ! A13 A(7,4,8) 116.6177 -DE/DX = 0.0001 ! ! A14 A(3,7,4) 105.2441 -DE/DX = 0.0002 ! ! D1 D(4,1,2,3) 0.0025 -DE/DX = 0.0 ! ! D2 D(9,1,2,3) -179.9986 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) -0.0018 -DE/DX = 0.0 ! ! D4 D(2,1,4,8) 179.9989 -DE/DX = 0.0 ! ! D5 D(9,1,4,7) -180.0005 -DE/DX = 0.0 ! ! D6 D(9,1,4,8) 0.0002 -DE/DX = 0.0 ! ! D7 D(1,2,3,5) 119.3964 -DE/DX = -0.0001 ! ! D8 D(1,2,3,6) -119.4007 -DE/DX = 0.0001 ! ! D9 D(1,2,3,7) -0.0022 -DE/DX = 0.0 ! ! D10 D(2,3,7,4) 0.0012 -DE/DX = 0.0 ! ! D11 D(5,3,7,4) -119.3936 -DE/DX = 0.0001 ! ! D12 D(6,3,7,4) 119.3962 -DE/DX = -0.0001 ! ! D13 D(1,4,7,3) 0.0003 -DE/DX = 0.0 ! ! D14 D(8,4,7,3) 179.9997 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.984213 0.662790 0.000013 2 8 0 -0.312123 1.157440 -0.000022 3 6 0 -1.155694 0.001754 0.000001 4 6 0 0.982201 -0.665814 -0.000001 5 1 0 -1.784015 0.002792 0.901835 6 1 0 -1.784044 0.002772 -0.901812 7 8 0 -0.315730 -1.156440 -0.000004 8 1 0 1.774954 -1.396714 0.000001 9 1 0 1.779280 1.391180 0.000027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.387503 0.000000 3 C 2.239681 1.430812 0.000000 4 C 1.328606 2.235963 2.239697 0.000000 5 H 2.985292 2.076782 1.099133 2.985347 0.000000 6 H 2.985324 2.076785 1.099132 2.985362 1.803647 7 O 2.235945 2.313883 1.430717 1.387566 2.076775 8 H 2.206089 3.298423 3.247215 1.078273 3.929145 9 H 1.078278 2.104424 3.247241 2.206028 3.929116 6 7 8 9 6 H 0.000000 7 O 2.076771 0.000000 8 H 3.929159 2.104445 0.000000 9 H 3.929156 3.298399 2.787898 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 -0.987768 -0.664239 0.000015 2 8 0 0.309297 -1.156974 -0.000020 3 6 0 1.151160 -0.000043 0.000003 4 6 0 -0.987719 0.664366 0.000001 5 1 0 1.779482 -0.000153 0.901837 6 1 0 1.779511 -0.000133 -0.901810 7 8 0 0.309486 1.156909 -0.000002 8 1 0 -1.781550 1.394095 0.000003 9 1 0 -1.781758 -1.393803 0.000029 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8975448 8.5707038 4.4927731 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17672 -19.17672 -10.29319 -10.23437 -10.23346 Alpha occ. eigenvalues -- -1.10763 -1.01373 -0.77024 -0.64968 -0.61470 Alpha occ. eigenvalues -- -0.53874 -0.50186 -0.45166 -0.44338 -0.38921 Alpha occ. eigenvalues -- -0.35747 -0.35381 -0.34747 -0.19198 Alpha virt. eigenvalues -- 0.04242 0.11205 0.11862 0.12951 0.14385 Alpha virt. eigenvalues -- 0.16597 0.16702 0.19003 0.32781 0.39142 Alpha virt. eigenvalues -- 0.48386 0.51811 0.52615 0.54661 0.58589 Alpha virt. eigenvalues -- 0.60587 0.62259 0.67071 0.73050 0.81340 Alpha virt. eigenvalues -- 0.81347 0.82909 0.86855 0.89962 0.97004 Alpha virt. eigenvalues -- 1.00043 1.03208 1.05835 1.06479 1.13706 Alpha virt. eigenvalues -- 1.21242 1.34427 1.38943 1.40198 1.45634 Alpha virt. eigenvalues -- 1.51159 1.57588 1.69490 1.70470 1.89268 Alpha virt. eigenvalues -- 1.90805 1.93533 1.97313 1.98175 2.04103 Alpha virt. eigenvalues -- 2.18563 2.20268 2.21277 2.21968 2.36803 Alpha virt. eigenvalues -- 2.42629 2.54794 2.55006 2.67393 2.73093 Alpha virt. eigenvalues -- 2.73604 2.85794 2.90601 3.10439 3.92834 Alpha virt. eigenvalues -- 4.01696 4.14809 4.29424 4.34226 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17672 -19.17672 -10.29319 -10.23437 -10.23346 1 1 C 1S 0.00001 -0.00001 -0.00009 0.70330 -0.70065 2 2S 0.00025 0.00015 -0.00033 0.03431 -0.03490 3 2PX 0.00035 0.00008 0.00005 0.00078 -0.00078 4 2PY -0.00012 -0.00010 -0.00016 -0.00045 -0.00009 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00212 -0.00048 0.00051 -0.00465 0.01151 7 3PX -0.00171 0.00019 0.00113 -0.00008 -0.00015 8 3PY 0.00031 0.00045 0.00081 0.00018 0.00287 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00013 -0.00001 0.00018 -0.00653 0.00614 11 4YY 0.00013 -0.00008 -0.00001 -0.00661 0.00626 12 4ZZ 0.00003 -0.00003 -0.00013 -0.00700 0.00679 13 4XY -0.00008 -0.00008 0.00002 -0.00002 -0.00003 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 O 1S 0.90662 0.40439 -0.00006 0.00005 0.00005 17 2S 0.02352 0.01057 0.00004 0.00046 -0.00008 18 2PX -0.00027 -0.00010 -0.00010 0.00004 -0.00002 19 2PY 0.00083 0.00035 0.00001 0.00007 0.00004 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.01198 0.00499 0.00105 -0.00194 -0.00059 22 3PX -0.00029 -0.00004 0.00057 0.00030 -0.00082 23 3PY 0.00035 0.00022 -0.00053 -0.00107 0.00015 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00749 -0.00334 -0.00021 -0.00018 0.00054 26 4YY -0.00751 -0.00338 -0.00053 0.00014 0.00014 27 4ZZ -0.00744 -0.00327 0.00013 0.00045 -0.00019 28 4XY -0.00002 0.00000 -0.00025 0.00011 -0.00030 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 0.00002 0.99304 0.00001 0.00000 32 2S 0.00013 0.00033 0.04858 -0.00047 0.00000 33 2PX -0.00010 -0.00026 -0.00103 -0.00018 0.00000 34 2PY -0.00040 0.00015 0.00000 0.00000 -0.00003 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00100 -0.00261 -0.01331 0.00274 0.00001 37 3PX 0.00029 0.00077 0.00030 -0.00180 0.00000 38 3PY 0.00113 -0.00043 0.00000 0.00000 -0.00042 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00006 0.00017 -0.00871 0.00030 0.00000 41 4YY 0.00014 0.00037 -0.00872 0.00005 0.00000 42 4ZZ 0.00001 0.00003 -0.00881 -0.00014 0.00000 43 4XY 0.00019 -0.00007 0.00000 0.00000 -0.00004 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 C 1S -0.00001 0.00000 -0.00009 0.70030 0.70365 47 2S -0.00008 0.00028 -0.00033 0.03416 0.03505 48 2PX -0.00021 0.00029 0.00005 0.00077 0.00079 49 2PY -0.00002 0.00016 0.00016 0.00045 -0.00009 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00126 -0.00177 0.00052 -0.00460 -0.01153 52 3PX 0.00140 -0.00100 0.00113 -0.00008 0.00015 53 3PY -0.00007 -0.00054 -0.00081 -0.00020 0.00287 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00010 0.00008 0.00018 -0.00651 -0.00617 56 4YY -0.00014 0.00003 -0.00001 -0.00658 -0.00629 57 4ZZ -0.00004 0.00000 -0.00013 -0.00697 -0.00682 58 4XY 0.00000 0.00011 -0.00002 0.00002 -0.00003 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S 0.00006 0.00014 -0.00014 -0.00012 0.00000 62 2S 0.00002 0.00005 0.00262 0.00011 0.00000 63 6 H 1S 0.00006 0.00014 -0.00014 -0.00012 0.00000 64 2S 0.00002 0.00005 0.00262 0.00011 0.00000 65 7 O 1S -0.40438 0.90663 -0.00006 0.00005 -0.00005 66 2S -0.01044 0.02358 0.00004 0.00046 0.00009 67 2PX 0.00013 -0.00026 -0.00010 0.00004 0.00002 68 2PY 0.00039 -0.00082 -0.00001 -0.00007 0.00003 69 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 3S -0.00558 0.01171 0.00105 -0.00194 0.00058 71 3PX 0.00019 -0.00022 0.00057 0.00030 0.00082 72 3PY 0.00011 -0.00040 0.00053 0.00107 0.00015 73 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XX 0.00334 -0.00748 -0.00021 -0.00018 -0.00054 75 4YY 0.00333 -0.00753 -0.00053 0.00014 -0.00014 76 4ZZ 0.00335 -0.00741 0.00013 0.00045 0.00019 77 4XY -0.00001 0.00001 0.00025 -0.00011 -0.00030 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.00006 0.00011 0.00008 -0.00042 -0.00031 81 2S 0.00031 0.00001 0.00067 0.00120 0.00119 82 9 H 1S 0.00003 0.00012 0.00008 -0.00043 0.00031 83 2S -0.00022 0.00022 0.00067 0.00121 -0.00119 6 7 8 9 10 O O O O O Eigenvalues -- -1.10763 -1.01373 -0.77024 -0.64968 -0.61470 1 1 C 1S -0.05906 -0.04459 -0.13110 -0.06930 -0.09836 2 2S 0.10915 0.08550 0.26361 0.14009 0.20418 3 2PX 0.07579 0.07514 -0.00201 -0.11804 -0.00037 4 2PY 0.00910 -0.04843 0.07967 0.16708 -0.14816 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.03808 -0.01422 0.17369 0.11069 0.17622 7 3PX -0.00570 -0.03776 -0.01180 -0.03339 -0.02000 8 3PY -0.00249 -0.02815 0.00845 0.02821 -0.03958 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.01164 0.01446 -0.00524 -0.01423 0.00578 11 4YY -0.00124 -0.00828 0.00766 0.00670 -0.00333 12 4ZZ -0.00944 -0.00699 -0.01421 -0.00415 -0.01101 13 4XY -0.00274 -0.00764 0.00260 0.01236 0.00150 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 O 1S -0.13063 -0.15224 0.02008 0.07014 0.02770 17 2S 0.28332 0.33491 -0.04854 -0.16607 -0.06526 18 2PX -0.02429 -0.03387 -0.15754 0.11118 -0.25563 19 2PY 0.08795 0.06286 -0.03189 0.08964 -0.05694 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.28482 0.35731 -0.04870 -0.20785 -0.08190 22 3PX -0.00830 -0.02406 -0.07440 0.04171 -0.12167 23 3PY 0.05353 0.03886 -0.01257 0.05194 -0.02363 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00331 0.00508 0.00568 -0.00036 0.00903 26 4YY 0.00798 0.00023 -0.00584 0.01012 -0.00426 27 4ZZ -0.00968 -0.00899 -0.00144 -0.00149 -0.00028 28 4XY 0.00054 -0.00170 -0.01578 0.00322 -0.01064 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 -0.08182 0.00001 0.11440 -0.12717 0.00000 32 2S 0.15775 -0.00002 -0.24027 0.26763 0.00001 33 2PX -0.08487 0.00000 -0.00735 0.08856 0.00001 34 2PY 0.00002 -0.12566 0.00000 -0.00004 0.22060 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.02768 -0.00001 -0.16903 0.25061 0.00001 37 3PX 0.01318 0.00000 -0.01337 0.03491 0.00000 38 3PY 0.00000 -0.00550 0.00000 -0.00001 0.05691 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00714 0.00000 0.00784 -0.00319 0.00000 41 4YY 0.00721 0.00000 -0.00401 -0.01312 0.00000 42 4ZZ -0.00992 0.00000 0.00180 0.00599 0.00000 43 4XY 0.00000 0.02465 0.00000 0.00000 -0.01938 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 C 1S -0.05905 0.04457 -0.13111 -0.06931 0.09834 47 2S 0.10913 -0.08547 0.26363 0.14011 -0.20415 48 2PX 0.07578 -0.07513 -0.00200 -0.11804 0.00032 49 2PY -0.00912 -0.04841 -0.07965 -0.16705 -0.14819 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.03808 0.01423 0.17368 0.11070 -0.17621 52 3PX -0.00569 0.03775 -0.01181 -0.03340 0.01999 53 3PY 0.00249 -0.02816 -0.00844 -0.02820 -0.03959 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.01164 -0.01446 -0.00524 -0.01423 -0.00578 56 4YY -0.00124 0.00828 0.00766 0.00671 0.00333 57 4ZZ -0.00944 0.00699 -0.01421 -0.00415 0.01101 58 4XY 0.00274 -0.00763 -0.00259 -0.01235 0.00150 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S 0.02442 0.00000 -0.07311 0.11670 0.00000 62 2S 0.00032 0.00000 -0.01480 0.03478 0.00000 63 6 H 1S 0.02442 0.00000 -0.07311 0.11670 0.00000 64 2S 0.00032 0.00000 -0.01480 0.03478 0.00000 65 7 O 1S -0.13064 0.15223 0.02007 0.07015 -0.02769 66 2S 0.28334 -0.33490 -0.04851 -0.16609 0.06522 67 2PX -0.02428 0.03384 -0.15756 0.11113 0.25563 68 2PY -0.08796 0.06286 0.03192 -0.08965 -0.05699 69 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 3S 0.28482 -0.35729 -0.04865 -0.20788 0.08184 71 3PX -0.00830 0.02405 -0.07441 0.04169 0.12167 72 3PY -0.05353 0.03885 0.01258 -0.05195 -0.02365 73 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XX 0.00331 -0.00508 0.00568 -0.00036 -0.00903 75 4YY 0.00798 -0.00023 -0.00584 0.01012 0.00426 76 4ZZ -0.00968 0.00899 -0.00144 -0.00149 0.00028 77 4XY -0.00054 -0.00170 0.01578 -0.00322 -0.01064 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.01212 -0.01367 0.07080 0.04648 -0.12714 81 2S -0.00538 0.01506 0.01192 0.01194 -0.05178 82 9 H 1S 0.01212 0.01367 0.07080 0.04648 0.12715 83 2S -0.00538 -0.01507 0.01192 0.01195 0.05179 11 12 13 14 15 O O O O O Eigenvalues -- -0.53874 -0.50186 -0.45166 -0.44338 -0.38921 1 1 C 1S -0.01161 0.00000 0.04071 -0.00695 -0.01452 2 2S 0.02393 0.00000 -0.08205 0.01998 0.03140 3 2PX -0.16070 0.00001 0.24591 0.22695 -0.00461 4 2PY -0.22567 0.00000 0.07645 -0.03415 0.31552 5 2PZ 0.00000 0.10490 -0.00001 -0.00001 0.00000 6 3S 0.05558 0.00000 -0.12845 0.01809 0.05111 7 3PX -0.04427 0.00000 0.07001 0.08009 -0.01057 8 3PY -0.06723 0.00000 0.00400 -0.01268 0.07107 9 3PZ 0.00000 0.04913 0.00000 0.00000 0.00000 10 4XX -0.00029 0.00000 0.00723 0.00316 -0.02071 11 4YY 0.00339 0.00000 -0.00512 -0.00249 0.00863 12 4ZZ -0.00006 0.00000 0.00091 -0.00318 0.00143 13 4XY -0.00466 0.00000 -0.03014 -0.00829 -0.01074 14 4XZ 0.00000 0.01004 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00211 0.00000 0.00000 0.00000 16 2 O 1S -0.03053 0.00000 -0.01637 0.02823 -0.04716 17 2S 0.07044 0.00000 0.03638 -0.06156 0.09317 18 2PX 0.00474 0.00000 -0.25683 -0.28542 0.10989 19 2PY -0.20523 0.00000 -0.02770 -0.02858 -0.26737 20 2PZ 0.00000 0.23593 0.00000 0.00000 -0.00002 21 3S 0.09881 -0.00001 0.08083 -0.12649 0.22053 22 3PX 0.01053 0.00000 -0.13105 -0.15477 0.07543 23 3PY -0.12104 0.00000 -0.00645 -0.01215 -0.16402 24 3PZ 0.00000 0.13759 0.00000 0.00000 -0.00001 25 4XX 0.01190 0.00000 -0.00343 0.01039 -0.00072 26 4YY -0.01811 0.00000 -0.00179 -0.00259 -0.01983 27 4ZZ 0.00432 0.00000 -0.00159 0.00150 -0.00121 28 4XY 0.01099 0.00000 -0.01129 -0.01136 -0.00003 29 4XZ 0.00000 -0.00078 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.01718 0.00000 0.00000 0.00000 31 3 C 1S -0.01431 0.00000 0.00000 -0.02873 0.04144 32 2S 0.03082 0.00000 0.00000 0.05868 -0.10330 33 2PX 0.21682 0.00000 -0.00009 0.31059 0.17988 34 2PY -0.00001 -0.00001 0.21092 0.00000 0.00002 35 2PZ 0.00000 0.38405 0.00001 0.00000 0.00000 36 3S 0.05117 0.00000 -0.00001 0.07979 -0.11382 37 3PX 0.07203 0.00000 -0.00003 0.11733 0.07704 38 3PY 0.00000 0.00000 0.09707 0.00002 0.00002 39 3PZ 0.00000 0.16583 0.00000 0.00000 0.00000 40 4XX -0.01445 0.00000 0.00000 0.01266 -0.01269 41 4YY -0.00207 0.00000 0.00001 -0.03559 0.01049 42 4ZZ 0.01291 0.00000 -0.00001 0.02311 0.00488 43 4XY 0.00000 0.00000 -0.00977 0.00000 0.00000 44 4XZ 0.00000 0.00664 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S -0.01162 0.00000 -0.04072 -0.00695 -0.01453 47 2S 0.02394 0.00000 0.08205 0.01999 0.03142 48 2PX -0.16067 0.00001 -0.24601 0.22679 -0.00470 49 2PY 0.22569 0.00001 0.07652 0.03415 -0.31551 50 2PZ 0.00000 0.10489 0.00000 -0.00001 0.00001 51 3S 0.05560 0.00000 0.12845 0.01811 0.05114 52 3PX -0.04425 0.00000 -0.07004 0.08006 -0.01060 53 3PY 0.06723 0.00000 0.00400 0.01268 -0.07106 54 3PZ 0.00000 0.04913 0.00000 0.00000 0.00000 55 4XX -0.00029 0.00000 -0.00724 0.00316 -0.02071 56 4YY 0.00339 0.00000 0.00513 -0.00248 0.00862 57 4ZZ -0.00006 0.00000 -0.00091 -0.00318 0.00143 58 4XY 0.00466 0.00000 -0.03015 0.00827 0.01074 59 4XZ 0.00000 0.01004 0.00000 0.00000 0.00000 60 4YZ 0.00000 -0.00212 0.00000 0.00000 0.00000 61 5 H 1S 0.07212 0.15945 -0.00004 0.14187 0.01270 62 2S 0.04623 0.09591 -0.00003 0.10039 0.03113 63 6 H 1S 0.07212 -0.15944 -0.00005 0.14187 0.01270 64 2S 0.04623 -0.09591 -0.00003 0.10039 0.03113 65 7 O 1S -0.03053 0.00000 0.01638 0.02822 -0.04715 66 2S 0.07044 0.00000 -0.03639 -0.06154 0.09316 67 2PX 0.00479 -0.00001 0.25697 -0.28524 0.10999 68 2PY 0.20523 0.00000 -0.02783 0.02870 0.26738 69 2PZ 0.00000 0.23595 0.00000 -0.00001 0.00002 70 3S 0.09882 0.00000 -0.08087 -0.12644 0.22050 71 3PX 0.01056 0.00000 0.13112 -0.15468 0.07549 72 3PY 0.12104 0.00000 -0.00652 0.01221 0.16403 73 3PZ 0.00000 0.13761 0.00000 0.00000 0.00001 74 4XX 0.01190 0.00000 0.00342 0.01040 -0.00072 75 4YY -0.01811 0.00000 0.00180 -0.00259 -0.01983 76 4ZZ 0.00432 0.00000 0.00159 0.00150 -0.00121 77 4XY -0.01100 0.00000 -0.01130 0.01135 0.00003 78 4XZ 0.00000 -0.00078 0.00000 0.00000 0.00000 79 4YZ 0.00000 -0.01718 0.00000 0.00000 0.00000 80 8 H 1S 0.14339 0.00000 0.19669 -0.07939 -0.13240 81 2S 0.08818 0.00000 0.15677 -0.06490 -0.13893 82 9 H 1S 0.14338 0.00000 -0.19662 -0.07949 -0.13244 83 2S 0.08817 0.00000 -0.15671 -0.06499 -0.13897 16 17 18 19 20 O O O O V Eigenvalues -- -0.35747 -0.35381 -0.34747 -0.19198 0.04242 1 1 C 1S -0.03267 0.00000 0.00000 0.00000 0.00000 2 2S 0.07562 0.00000 0.00001 0.00000 0.00000 3 2PX 0.09194 -0.00001 0.00001 -0.00001 0.00001 4 2PY -0.00252 0.00000 -0.00001 0.00000 0.00000 5 2PZ 0.00003 -0.27491 -0.12407 -0.31036 0.44563 6 3S 0.11500 0.00000 0.00001 0.00000 0.00002 7 3PX -0.02588 -0.00001 -0.00001 0.00000 0.00002 8 3PY 0.05684 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00002 -0.16216 -0.09316 -0.22911 0.62705 10 4XX 0.01293 0.00000 0.00000 0.00000 0.00000 11 4YY -0.01293 0.00000 0.00000 0.00000 0.00000 12 4ZZ -0.00305 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00437 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.00891 -0.01460 0.01537 -0.00794 15 4YZ 0.00000 -0.00819 0.01032 -0.02022 -0.02421 16 2 O 1S 0.04068 0.00000 0.00001 0.00000 0.00000 17 2S -0.08408 -0.00001 -0.00001 0.00000 0.00000 18 2PX -0.07166 0.00000 -0.00002 0.00001 0.00001 19 2PY 0.43683 0.00003 0.00007 0.00000 0.00000 20 2PZ 0.00008 -0.20965 -0.44166 0.34780 -0.18780 21 3S -0.14315 -0.00001 -0.00002 -0.00001 0.00000 22 3PX -0.05497 0.00000 -0.00001 0.00001 0.00001 23 3PY 0.29134 0.00002 0.00005 0.00000 0.00000 24 3PZ 0.00005 -0.13897 -0.31007 0.28646 -0.21683 25 4XX 0.00003 0.00000 0.00000 0.00000 0.00000 26 4YY 0.02165 0.00000 0.00000 0.00000 0.00000 27 4ZZ -0.00320 0.00000 0.00000 0.00000 0.00000 28 4XY -0.00889 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.01503 0.00768 0.00101 -0.01699 30 4YZ 0.00000 -0.00752 -0.01801 0.00824 -0.00536 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S -0.00001 0.00000 0.00000 0.00000 0.00000 33 2PX -0.00005 0.00000 0.00000 0.00000 0.00000 34 2PY -0.19240 -0.00002 -0.00002 0.00000 0.00001 35 2PZ -0.00002 0.28289 -0.00036 -0.08912 0.00001 36 3S 0.00000 0.00000 0.00001 0.00000 -0.00001 37 3PX -0.00002 0.00000 0.00000 0.00000 -0.00001 38 3PY -0.00872 0.00000 0.00000 0.00000 0.00002 39 3PZ 0.00000 0.06792 -0.00008 0.03626 0.00002 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 0.02625 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.03092 -0.00004 -0.02569 0.00000 45 4YZ 0.00000 0.00003 0.02728 0.00000 0.01826 46 4 C 1S 0.03267 0.00000 0.00001 0.00000 0.00000 47 2S -0.07563 -0.00001 -0.00001 0.00000 0.00000 48 2PX -0.09200 -0.00001 -0.00001 0.00000 0.00001 49 2PY -0.00249 0.00000 0.00001 0.00000 0.00000 50 2PZ 0.00000 -0.27459 0.12475 -0.31040 -0.44561 51 3S -0.11503 -0.00001 -0.00002 0.00000 0.00002 52 3PX 0.02585 0.00000 0.00001 -0.00001 0.00001 53 3PY 0.05684 0.00000 0.00001 0.00000 0.00001 54 3PZ 0.00000 -0.16193 0.09357 -0.22914 -0.62703 55 4XX -0.01292 0.00000 0.00000 0.00000 0.00000 56 4YY 0.01293 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00305 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00437 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 -0.00887 0.01462 0.01537 0.00793 60 4YZ 0.00000 0.00822 0.01030 0.02021 -0.02422 61 5 H 1S -0.00003 0.17284 -0.00023 -0.10771 0.00000 62 2S -0.00003 0.18292 -0.00025 -0.18022 -0.00001 63 6 H 1S -0.00001 -0.17284 0.00023 0.10771 0.00000 64 2S -0.00001 -0.18292 0.00025 0.18021 0.00004 65 7 O 1S -0.04068 0.00000 0.00000 0.00000 0.00000 66 2S 0.08409 0.00001 0.00001 0.00000 0.00000 67 2PX 0.07179 0.00000 0.00000 0.00000 0.00001 68 2PY 0.43678 0.00003 0.00005 0.00000 0.00001 69 2PZ -0.00004 -0.20854 0.44218 0.34780 0.18776 70 3S 0.14319 0.00001 0.00001 0.00001 -0.00003 71 3PX 0.05506 0.00000 0.00000 0.00000 0.00001 72 3PY 0.29131 0.00002 0.00003 0.00000 0.00001 73 3PZ -0.00003 -0.13820 0.31042 0.28645 0.21678 74 4XX -0.00004 0.00000 0.00000 0.00000 0.00000 75 4YY -0.02165 0.00000 0.00000 0.00000 0.00000 76 4ZZ 0.00320 0.00000 0.00000 0.00000 0.00000 77 4XY -0.00889 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.01501 -0.00771 0.00101 0.01699 79 4YZ 0.00000 0.00747 -0.01803 -0.00824 -0.00536 80 8 H 1S 0.00081 0.00000 0.00000 0.00000 0.00000 81 2S 0.02065 0.00000 0.00001 -0.00001 0.00000 82 9 H 1S -0.00078 0.00000 0.00001 0.00000 0.00000 83 2S -0.02062 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 V V V V V Eigenvalues -- 0.11205 0.11862 0.12951 0.14385 0.16597 1 1 C 1S 0.06163 -0.02096 0.00413 -0.06844 0.07854 2 2S -0.14209 0.07114 0.01606 0.08766 -0.15261 3 2PX -0.06951 -0.08906 0.29623 0.07240 0.19415 4 2PY 0.12655 -0.06957 0.09435 -0.16318 0.03564 5 2PZ 0.00000 0.00001 -0.00001 -0.00001 0.00000 6 3S -0.33870 0.28501 -0.37436 1.19915 -0.96311 7 3PX 0.18148 -0.27850 0.63512 0.26654 0.98624 8 3PY 0.54560 -0.13727 0.18549 -0.61044 0.28328 9 3PZ -0.00002 0.00002 -0.00002 -0.00003 0.00000 10 4XX 0.01726 -0.00084 -0.01414 -0.02348 0.00782 11 4YY -0.00145 0.00192 0.01207 0.00873 0.01858 12 4ZZ -0.00433 -0.00031 0.00445 0.01036 -0.00223 13 4XY 0.00380 -0.01047 0.03207 0.01277 -0.01582 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 O 1S -0.07356 -0.00816 0.02533 0.07649 0.03835 17 2S 0.12376 0.02985 -0.05135 -0.09622 -0.01265 18 2PX 0.05808 -0.05369 0.16468 0.16693 -0.15519 19 2PY 0.12567 0.02160 -0.04768 -0.13342 -0.02408 20 2PZ 0.00001 0.00000 0.00000 0.00000 0.00004 21 3S 0.77937 0.09984 -0.26761 -1.02706 -0.70224 22 3PX 0.13833 -0.14203 0.22133 0.36139 -0.15166 23 3PY 0.21015 0.09103 -0.08391 -0.29405 -0.20038 24 3PZ 0.00001 0.00000 0.00000 -0.00001 0.00007 25 4XX -0.04137 0.01847 0.01003 0.02578 0.02286 26 4YY -0.00570 0.00506 0.00521 0.01963 0.02108 27 4ZZ -0.01924 -0.00620 -0.00045 0.04115 0.02284 28 4XY 0.00324 0.00446 -0.00483 0.01221 0.00611 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 31 3 C 1S -0.00001 -0.11020 -0.02664 -0.04138 -0.00007 32 2S 0.00001 0.18623 0.02685 0.05836 0.00011 33 2PX 0.00031 0.25433 0.18561 -0.17354 -0.00013 34 2PY 0.38434 -0.00014 -0.00020 0.00000 -0.26061 35 2PZ 0.00001 0.00000 0.00000 -0.00001 -0.00021 36 3S 0.00049 1.66280 0.58782 0.36973 0.00079 37 3PX 0.00079 0.72774 0.55363 -0.55473 -0.00032 38 3PY 0.96234 -0.00041 -0.00061 0.00008 -0.65637 39 3PZ 0.00001 0.00001 0.00001 -0.00003 -0.00054 40 4XX 0.00000 -0.00775 -0.00079 -0.01947 -0.00001 41 4YY 0.00001 -0.00516 0.01014 0.00408 -0.00001 42 4ZZ -0.00002 -0.01636 -0.01213 0.00894 0.00001 43 4XY 0.03309 -0.00001 -0.00002 0.00000 -0.01290 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 C 1S -0.06165 -0.02093 0.00424 -0.06844 -0.07851 47 2S 0.14219 0.07108 0.01580 0.08767 0.15254 48 2PX 0.06990 -0.08908 0.29625 0.07251 -0.19402 49 2PY 0.12655 0.06950 -0.09453 0.16320 0.03552 50 2PZ 0.00000 0.00000 0.00001 0.00001 0.00000 51 3S 0.33857 0.28487 -0.37511 1.19906 0.96271 52 3PX -0.18075 -0.27834 0.63577 0.26685 -0.98587 53 3PY 0.54554 0.13705 -0.18652 0.61044 0.28327 54 3PZ 0.00001 -0.00001 0.00001 0.00002 0.00000 55 4XX -0.01728 -0.00083 -0.01412 -0.02348 -0.00783 56 4YY 0.00146 0.00192 0.01209 0.00874 -0.01857 57 4ZZ 0.00433 -0.00031 0.00444 0.01036 0.00223 58 4XY 0.00377 0.01047 -0.03206 -0.01276 -0.01582 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S -0.00006 -0.05130 -0.04982 -0.02285 0.00004 62 2S -0.00067 -1.25475 -0.63703 0.08947 0.00037 63 6 H 1S -0.00006 -0.05130 -0.04982 -0.02286 -0.00001 64 2S -0.00065 -1.25476 -0.63703 0.08942 -0.00087 65 7 O 1S 0.07357 -0.00820 0.02525 0.07650 -0.03830 66 2S -0.12378 0.02991 -0.05120 -0.09623 0.01258 67 2PX -0.05778 -0.05367 0.16472 0.16699 0.15508 68 2PY 0.12557 -0.02166 0.04750 0.13340 -0.02382 69 2PZ -0.00001 0.00000 0.00000 0.00000 0.00004 70 3S -0.77944 0.10029 -0.26681 -1.02723 0.70153 71 3PX -0.13796 -0.14194 0.22151 0.36148 0.15147 72 3PY 0.20998 -0.09114 0.08367 0.29405 -0.19987 73 3PZ -0.00001 0.00000 -0.00001 0.00000 0.00009 74 4XX 0.04140 0.01845 0.00999 0.02578 -0.02285 75 4YY 0.00570 0.00506 0.00521 0.01964 -0.02106 76 4ZZ 0.01923 -0.00622 -0.00047 0.04115 -0.02281 77 4XY 0.00324 -0.00446 0.00482 -0.01221 0.00610 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S -0.08575 -0.03929 0.07330 -0.01733 -0.01741 81 2S -0.85856 -0.59564 1.03623 -0.82200 -1.46440 82 9 H 1S 0.08585 -0.03934 0.07317 -0.01734 0.01738 83 2S 0.85937 -0.59609 1.03447 -0.82210 1.46515 26 27 28 29 30 V V V V V Eigenvalues -- 0.16702 0.19003 0.32781 0.39142 0.48386 1 1 C 1S -0.00003 0.04048 -0.00621 -0.11510 0.01391 2 2S 0.00006 -0.09648 -0.00894 0.08845 0.27934 3 2PX -0.00008 -0.04774 -0.18393 0.26051 -0.28681 4 2PY -0.00001 0.14429 0.16510 0.14671 0.33752 5 2PZ -0.00719 0.00000 0.00000 -0.00001 0.00000 6 3S 0.00037 -0.48213 1.31685 3.33545 -0.14115 7 3PX -0.00039 -0.08484 -1.02737 1.46076 0.41906 8 3PY -0.00010 0.16391 1.89918 2.35343 -0.45221 9 3PZ 0.00779 0.00001 0.00001 -0.00005 0.00000 10 4XX 0.00000 -0.00101 0.01607 0.00145 0.02853 11 4YY -0.00001 0.00266 -0.01363 -0.03279 0.08175 12 4ZZ 0.00000 -0.00027 -0.01125 0.01564 -0.03106 13 4XY 0.00001 -0.01679 0.00552 -0.00233 -0.00631 14 4XZ -0.00196 0.00000 0.00000 0.00000 0.00000 15 4YZ -0.00791 0.00000 0.00000 0.00000 0.00000 16 2 O 1S -0.00002 0.04053 -0.02776 0.03967 -0.01682 17 2S 0.00001 -0.04597 0.05516 -0.02170 -0.01981 18 2PX 0.00007 -0.22380 -0.27016 0.21530 -0.11640 19 2PY 0.00002 -0.25014 -0.07831 0.00382 -0.05056 20 2PZ 0.09892 0.00000 0.00001 0.00000 0.00000 21 3S 0.00033 -0.60795 0.39249 -0.99308 0.45619 22 3PX 0.00007 -0.40088 -0.71801 0.36376 0.05425 23 3PY 0.00010 -0.51192 -0.17466 -0.36783 0.36218 24 3PZ 0.20776 0.00000 0.00001 -0.00001 0.00000 25 4XX -0.00001 0.00124 0.00479 0.00993 -0.04868 26 4YY -0.00001 0.01697 -0.01610 -0.00423 0.05861 27 4ZZ -0.00001 0.02656 -0.00456 0.03781 -0.05244 28 4XY 0.00000 0.00972 -0.02512 -0.04224 0.04243 29 4XZ -0.00487 0.00000 0.00000 0.00000 0.00000 30 4YZ -0.01230 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00001 -0.13647 0.00000 -0.00001 -0.00211 32 2S -0.00001 0.22886 0.00002 0.00000 0.33456 33 2PX 0.00002 -0.27813 -0.00004 0.00007 -0.50361 34 2PY 0.00011 0.00017 -0.05631 0.43900 -0.00005 35 2PZ -0.50837 -0.00002 0.00000 0.00000 -0.00001 36 3S -0.00006 1.73380 -0.00017 0.00019 -0.92956 37 3PX 0.00006 -0.98082 0.00000 -0.00013 1.29675 38 3PY 0.00029 0.00077 -0.96999 -0.42998 0.00010 39 3PZ -1.30618 -0.00005 -0.00002 -0.00001 0.00002 40 4XX 0.00000 -0.00684 0.00000 0.00000 0.03445 41 4YY 0.00000 -0.03489 0.00000 -0.00001 -0.04247 42 4ZZ 0.00000 0.03575 0.00000 0.00001 -0.00579 43 4XY 0.00001 0.00001 -0.01203 0.02725 0.00000 44 4XZ 0.01203 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00003 0.04051 0.00622 0.11510 0.01392 47 2S -0.00006 -0.09655 0.00899 -0.08849 0.27935 48 2PX 0.00008 -0.04755 0.18396 -0.26052 -0.28692 49 2PY -0.00002 -0.14426 0.16505 0.14672 -0.33742 50 2PZ -0.00721 0.00000 0.00000 0.00000 0.00000 51 3S -0.00040 -0.48262 -1.31716 -3.33509 -0.14128 52 3PX 0.00040 -0.08395 1.02734 -1.46045 0.41903 53 3PY -0.00013 -0.16395 1.89894 2.35379 0.45219 54 3PZ 0.00775 -0.00001 -0.00003 -0.00001 0.00000 55 4XX 0.00000 -0.00101 -0.01607 -0.00144 0.02854 56 4YY 0.00001 0.00267 0.01364 0.03278 0.08176 57 4ZZ 0.00000 -0.00027 0.01125 -0.01564 -0.03107 58 4XY 0.00001 0.01680 0.00553 -0.00232 0.00631 59 4XZ -0.00196 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00791 0.00000 0.00000 0.00000 0.00000 61 5 H 1S 0.06127 0.04668 0.00001 0.00001 -0.06117 62 2S 1.52489 -0.25547 0.00002 -0.00005 -0.10313 63 6 H 1S -0.06127 0.04668 0.00001 0.00002 -0.06116 64 2S -1.52487 -0.25555 0.00001 -0.00006 -0.10314 65 7 O 1S 0.00001 0.04062 0.02774 -0.03966 -0.01682 66 2S 0.00000 -0.04604 -0.05516 0.02170 -0.01979 67 2PX -0.00006 -0.22390 0.27013 -0.21533 -0.11643 68 2PY 0.00000 0.25023 -0.07832 0.00387 0.05055 69 2PZ 0.09896 0.00001 0.00000 0.00000 0.00000 70 3S -0.00026 -0.60936 -0.39197 0.99269 0.45616 71 3PX -0.00006 -0.40103 0.71788 -0.36379 0.05409 72 3PY 0.00006 0.51235 -0.17485 -0.36756 -0.36216 73 3PZ 0.20783 0.00001 0.00001 0.00000 0.00000 74 4XX 0.00001 0.00128 -0.00480 -0.00993 -0.04869 75 4YY 0.00001 0.01700 0.01610 0.00424 0.05863 76 4ZZ 0.00001 0.02660 0.00454 -0.03778 -0.05244 77 4XY 0.00000 -0.00972 -0.02511 -0.04224 -0.04240 78 4XZ -0.00487 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.01230 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.00001 -0.04553 -0.06554 0.12630 0.17689 81 2S 0.00060 0.37173 -0.16098 -1.24803 -0.00261 82 9 H 1S -0.00001 -0.04550 0.06557 -0.12628 0.17681 83 2S -0.00058 0.37080 0.16091 1.24784 -0.00241 31 32 33 34 35 V V V V V Eigenvalues -- 0.51811 0.52615 0.54661 0.58589 0.60587 1 1 C 1S 0.00000 -0.03746 -0.06396 -0.02172 -0.04355 2 2S 0.00001 0.01310 0.12260 -0.64516 -0.27382 3 2PX -0.00001 0.27885 0.15205 -0.21932 -0.50912 4 2PY 0.00002 -0.28109 0.10024 0.05692 0.48707 5 2PZ 0.64979 0.00006 0.00002 0.00001 0.00002 6 3S 0.00001 -0.25839 1.52268 1.14431 1.36722 7 3PX 0.00002 -0.22639 0.33910 0.54899 1.35350 8 3PY -0.00004 0.57551 1.18618 -0.21433 -0.03216 9 3PZ -0.60706 -0.00005 -0.00004 -0.00001 -0.00005 10 4XX 0.00001 -0.05046 -0.02682 -0.04740 0.04952 11 4YY 0.00000 -0.00982 -0.01650 -0.07310 -0.11097 12 4ZZ 0.00000 0.01352 0.02538 0.01066 0.01520 13 4XY 0.00000 0.02726 -0.02275 -0.10781 -0.01422 14 4XZ 0.01339 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.03443 0.00000 0.00000 0.00000 0.00000 16 2 O 1S 0.00000 0.00479 0.01084 0.01215 0.00691 17 2S 0.00002 -0.26284 -0.11739 -0.03048 -0.01565 18 2PX 0.00000 0.04611 0.02696 -0.08806 -0.15702 19 2PY 0.00002 -0.26839 -0.28187 0.22082 0.12536 20 2PZ 0.12386 0.00000 0.00000 0.00000 -0.00001 21 3S -0.00009 1.01990 0.45518 -0.31760 -0.66007 22 3PX 0.00001 -0.09917 0.29631 0.26148 0.30200 23 3PY -0.00003 0.27602 0.02058 -0.10957 -0.15544 24 3PZ 0.15940 0.00002 0.00001 -0.00001 -0.00001 25 4XX 0.00000 -0.01001 0.03550 -0.05301 -0.11206 26 4YY 0.00000 -0.00617 -0.00508 -0.00916 0.01283 27 4ZZ 0.00001 -0.12457 -0.04923 0.02756 0.03762 28 4XY 0.00000 0.00897 0.06224 0.04771 0.04412 29 4XZ -0.02222 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00623 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 -0.02980 0.00002 0.00852 0.00001 32 2S -0.00003 0.33408 -0.00023 0.00765 -0.00001 33 2PX 0.00005 -0.68987 0.00025 -0.14494 -0.00001 34 2PY 0.00001 -0.00022 -0.85092 0.00001 -0.11334 35 2PZ 0.25391 0.00001 -0.00001 -0.00001 -0.00003 36 3S 0.00005 -0.58421 0.00034 -0.04857 -0.00001 37 3PX -0.00011 1.42830 -0.00041 0.86587 0.00025 38 3PY -0.00001 0.00042 1.47144 -0.00015 0.20131 39 3PZ -0.63400 -0.00003 0.00002 0.00004 0.00007 40 4XX 0.00000 0.00361 0.00000 0.04432 0.00002 41 4YY 0.00000 -0.04077 0.00003 0.01871 0.00001 42 4ZZ 0.00000 -0.01484 -0.00001 -0.05075 -0.00002 43 4XY 0.00000 -0.00001 -0.07920 -0.00002 0.02711 44 4XZ 0.04944 0.00000 0.00000 0.00000 -0.00001 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 -0.03740 0.06398 -0.02175 0.04355 47 2S 0.00001 0.01304 -0.12267 -0.64535 0.27330 48 2PX -0.00002 0.27885 -0.15219 -0.21968 0.50899 49 2PY -0.00002 0.28114 0.10020 -0.05722 0.48694 50 2PZ 0.64976 0.00004 0.00000 0.00002 0.00000 51 3S 0.00000 -0.26019 -1.52247 1.14495 -1.36630 52 3PX 0.00001 -0.22732 -0.33885 0.55003 -1.35318 53 3PY 0.00004 -0.57430 1.18639 0.21461 -0.03179 54 3PZ -0.60701 -0.00004 -0.00001 -0.00003 0.00000 55 4XX 0.00000 -0.05045 0.02685 -0.04735 -0.04954 56 4YY 0.00000 -0.00981 0.01649 -0.07319 0.11092 57 4ZZ 0.00000 0.01350 -0.02538 0.01067 -0.01520 58 4XY 0.00000 -0.02726 -0.02277 0.10781 -0.01411 59 4XZ 0.01338 0.00000 0.00000 0.00000 0.00000 60 4YZ -0.03443 0.00000 0.00000 0.00000 0.00000 61 5 H 1S 0.17318 -0.13854 0.00003 -0.19408 -0.00008 62 2S 0.13219 -0.16780 0.00005 -0.18731 -0.00006 63 6 H 1S -0.17315 -0.13857 0.00004 -0.19406 -0.00004 64 2S -0.13216 -0.16782 0.00005 -0.18731 -0.00003 65 7 O 1S 0.00000 0.00478 -0.01084 0.01216 -0.00691 66 2S 0.00002 -0.26278 0.11757 -0.03049 0.01568 67 2PX 0.00000 0.04610 -0.02698 -0.08815 0.15694 68 2PY -0.00002 0.26823 -0.28205 -0.22093 0.12515 69 2PZ 0.12387 0.00001 0.00000 0.00000 -0.00001 70 3S -0.00007 1.01995 -0.45590 -0.31806 0.65975 71 3PX 0.00000 -0.09960 -0.29622 0.26175 -0.30190 72 3PY 0.00002 -0.27607 0.02083 0.10965 -0.15529 73 3PZ 0.15940 0.00001 0.00000 0.00000 -0.00001 74 4XX 0.00000 -0.01004 -0.03549 -0.05310 0.11202 75 4YY 0.00000 -0.00616 0.00506 -0.00914 -0.01285 76 4ZZ 0.00001 -0.12455 0.04932 0.02759 -0.03758 77 4XY 0.00000 -0.00893 0.06229 -0.04772 0.04407 78 4XZ -0.02221 0.00000 0.00000 0.00000 0.00000 79 4YZ -0.00623 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.00001 -0.13416 0.15258 -0.41902 0.23073 81 2S -0.00002 0.23956 -0.59238 0.25973 -0.34402 82 9 H 1S 0.00002 -0.13427 -0.15241 -0.41886 -0.23100 83 2S -0.00002 0.24019 0.59215 0.25959 0.34410 36 37 38 39 40 V V V V V Eigenvalues -- 0.62259 0.67071 0.73050 0.81340 0.81347 1 1 C 1S 0.00000 0.00001 -0.00205 -0.02296 -0.00031 2 2S -0.00001 -0.00001 0.32023 -0.34029 -0.00458 3 2PX 0.00000 0.00001 0.34815 -0.18303 -0.00243 4 2PY 0.00000 -0.00004 0.26362 -0.04314 -0.00053 5 2PZ 0.75344 0.30242 0.00001 0.00025 -0.01917 6 3S 0.00001 -0.00001 0.19468 0.39009 0.00508 7 3PX 0.00000 0.00000 -0.87829 0.35242 0.00455 8 3PY -0.00001 0.00007 -0.93826 0.08251 0.00090 9 3PZ -1.26248 -0.40082 0.00000 0.00011 -0.00787 10 4XX 0.00000 0.00000 -0.06671 -0.08154 -0.00109 11 4YY 0.00000 0.00001 0.06706 -0.03697 -0.00051 12 4ZZ 0.00000 -0.00001 0.00221 0.04025 0.00054 13 4XY 0.00000 0.00001 -0.04951 0.03109 0.00042 14 4XZ 0.02246 0.04362 0.00000 -0.00043 0.03248 15 4YZ -0.01614 0.05992 0.00000 -0.00005 0.00373 16 2 O 1S 0.00000 0.00000 0.00067 -0.00940 -0.00013 17 2S 0.00000 0.00002 0.05820 0.30571 0.00409 18 2PX 0.00000 0.00000 0.18554 0.29673 0.00397 19 2PY 0.00001 -0.00001 0.14027 -0.15750 -0.00212 20 2PZ 0.06948 -0.24433 -0.00002 -0.00157 0.11765 21 3S -0.00003 -0.00003 0.10115 -0.42039 -0.00559 22 3PX 0.00001 -0.00001 -0.15849 -0.23002 -0.00309 23 3PY -0.00001 0.00000 0.11046 0.25195 0.00340 24 3PZ 0.11507 -0.04411 0.00001 0.00365 -0.27273 25 4XX 0.00000 0.00001 0.09748 0.03547 0.00047 26 4YY 0.00000 0.00001 -0.01510 0.14654 0.00197 27 4ZZ 0.00000 0.00001 -0.02014 0.09877 0.00132 28 4XY 0.00000 0.00000 0.03588 0.00081 0.00001 29 4XZ -0.03073 -0.00119 0.00000 0.00067 -0.04967 30 4YZ 0.03360 0.02962 0.00000 0.00070 -0.05236 31 3 C 1S 0.00000 0.00000 0.01722 0.07777 0.00104 32 2S 0.00000 0.00000 0.38912 -0.11714 -0.00160 33 2PX 0.00000 0.00001 -0.00664 -0.26505 -0.00354 34 2PY 0.00001 0.00001 -0.00008 0.00004 0.00002 35 2PZ -0.00003 -0.63936 -0.00004 0.01163 -0.86698 36 3S 0.00000 0.00000 -0.79253 -0.02297 -0.00025 37 3PX 0.00000 -0.00004 -0.79737 0.71858 0.00963 38 3PY -0.00002 -0.00004 0.00029 -0.00013 -0.00003 39 3PZ 0.00007 1.83963 0.00010 -0.02341 1.74401 40 4XX 0.00000 0.00001 -0.07007 0.08217 0.00110 41 4YY 0.00000 0.00000 0.11449 -0.09006 -0.00121 42 4ZZ 0.00000 0.00000 0.04809 0.07144 0.00096 43 4XY 0.00000 0.00000 0.00000 -0.00002 0.00000 44 4XZ 0.00000 -0.10449 0.00000 -0.00251 0.18716 45 4YZ -0.00295 0.00001 0.00000 0.00000 -0.00003 46 4 C 1S 0.00000 0.00000 -0.00202 -0.02297 -0.00031 47 2S -0.00001 0.00000 0.32015 -0.34026 -0.00458 48 2PX -0.00001 -0.00002 0.34809 -0.18334 -0.00250 49 2PY -0.00001 -0.00003 -0.26363 0.04358 0.00063 50 2PZ -0.75346 0.30243 0.00000 0.00025 -0.01913 51 3S 0.00002 -0.00001 0.19439 0.39173 0.00544 52 3PX 0.00002 0.00002 -0.87815 0.35420 0.00496 53 3PY 0.00001 0.00003 0.93858 -0.08461 -0.00137 54 3PZ 1.26249 -0.40083 -0.00001 0.00011 -0.00796 55 4XX 0.00000 0.00000 -0.06668 -0.08154 -0.00109 56 4YY 0.00000 -0.00001 0.06707 -0.03686 -0.00049 57 4ZZ 0.00000 0.00000 0.00219 0.04024 0.00054 58 4XY 0.00000 0.00000 0.04953 -0.03106 -0.00042 59 4XZ -0.02246 0.04361 0.00000 -0.00044 0.03248 60 4YZ -0.01613 -0.05992 0.00000 0.00005 -0.00373 61 5 H 1S 0.00001 -0.36184 0.18840 0.58420 0.65324 62 2S -0.00004 -0.57133 0.44341 -0.57656 -1.60483 63 6 H 1S -0.00001 0.36186 0.18838 0.60149 -0.63735 64 2S 0.00004 0.57132 0.44356 -0.61940 1.58874 65 7 O 1S 0.00000 0.00000 0.00067 -0.00939 -0.00013 66 2S 0.00000 0.00000 0.05824 0.30572 0.00410 67 2PX 0.00000 0.00000 0.18548 0.29668 0.00396 68 2PY 0.00000 0.00001 -0.14037 0.15743 0.00211 69 2PZ -0.06949 -0.24437 0.00000 -0.00156 0.11763 70 3S -0.00001 0.00000 0.10095 -0.42089 -0.00571 71 3PX 0.00001 0.00001 -0.15865 -0.22978 -0.00305 72 3PY 0.00000 0.00000 -0.11034 -0.25166 -0.00335 73 3PZ -0.11508 -0.04412 -0.00001 0.00365 -0.27271 74 4XX 0.00000 -0.00001 0.09746 0.03546 0.00047 75 4YY 0.00000 0.00000 -0.01510 0.14652 0.00196 76 4ZZ 0.00000 0.00000 -0.02013 0.09878 0.00133 77 4XY 0.00000 0.00000 -0.03588 -0.00084 -0.00002 78 4XZ 0.03072 -0.00120 0.00000 0.00066 -0.04968 79 4YZ 0.03359 -0.02961 0.00000 -0.00070 0.05238 80 8 H 1S -0.00001 0.00000 -0.36604 -0.06899 -0.00092 81 2S 0.00001 -0.00001 -0.51706 0.14412 0.00209 82 9 H 1S 0.00000 0.00005 -0.36616 -0.06890 -0.00090 83 2S 0.00000 0.00000 -0.51689 0.14269 0.00175 41 42 43 44 45 V V V V V Eigenvalues -- 0.82909 0.86855 0.89962 0.97004 1.00043 1 1 C 1S -0.00615 0.01541 0.01285 0.00000 0.01372 2 2S 0.03237 -0.78807 0.17327 -0.00001 0.33064 3 2PX -0.53906 0.39213 0.13473 -0.00001 0.03542 4 2PY -0.66383 0.39675 0.01231 0.00000 0.01363 5 2PZ 0.00000 -0.00001 -0.00001 0.06551 -0.00001 6 3S 2.13395 1.86672 -0.21196 -0.00011 0.60051 7 3PX 2.65234 -0.91017 -0.23491 -0.00006 1.55441 8 3PY 3.00644 -1.05034 0.02907 -0.00008 1.12386 9 3PZ -0.00005 0.00002 0.00001 -0.44940 -0.00005 10 4XX -0.01586 -0.00210 0.08231 -0.00001 0.15945 11 4YY 0.14628 -0.03668 0.01262 0.00000 0.02599 12 4ZZ -0.01287 -0.06826 -0.03669 0.00000 -0.04557 13 4XY -0.02384 0.12377 0.00526 0.00000 0.05358 14 4XZ 0.00000 0.00000 0.00000 -0.00193 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.01331 0.00000 16 2 O 1S 0.00651 -0.01176 0.00282 0.00000 0.00708 17 2S 0.07914 -0.06179 -0.24490 0.00003 -0.39212 18 2PX -0.03413 -0.02960 -0.09360 0.00002 -0.22466 19 2PY 0.03158 -0.05934 0.30401 -0.00002 0.25737 20 2PZ 0.00001 0.00001 -0.00001 -0.66397 -0.00003 21 3S -0.81569 0.25224 0.17033 -0.00004 0.44539 22 3PX 0.19548 0.05070 -0.03633 -0.00004 0.70254 23 3PY -0.29543 0.33125 -0.51049 0.00004 -0.58453 24 3PZ -0.00003 0.00000 0.00000 0.86078 0.00003 25 4XX 0.02019 -0.06865 -0.10028 0.00001 -0.17400 26 4YY -0.02651 0.03797 -0.07853 0.00001 -0.05126 27 4ZZ 0.04978 -0.03084 -0.08222 0.00001 -0.12986 28 4XY 0.06647 -0.02401 -0.06202 0.00000 -0.04038 29 4XZ 0.00000 0.00000 0.00000 0.05569 0.00000 30 4YZ 0.00000 0.00000 0.00000 -0.00774 0.00000 31 3 C 1S 0.00003 -0.01365 -0.00193 0.00000 0.00001 32 2S -0.00006 -0.03290 -1.19898 0.00000 0.00010 33 2PX -0.00007 -0.01964 -0.53104 0.00001 0.00001 34 2PY -0.04426 -0.00002 0.00007 0.00002 -0.27283 35 2PZ -0.00005 0.00001 0.00000 -0.00003 0.00000 36 3S 0.00000 -0.04518 3.14310 -0.00001 -0.00026 37 3PX 0.00025 0.16821 0.41375 0.00001 0.00006 38 3PY 0.12112 0.00000 -0.00005 -0.00006 0.96465 39 3PZ 0.00007 -0.00002 0.00000 0.00006 -0.00001 40 4XX 0.00002 0.04255 -0.03994 0.00000 0.00001 41 4YY -0.00002 -0.04167 -0.07270 0.00000 0.00000 42 4ZZ 0.00002 -0.04074 0.01994 0.00000 0.00001 43 4XY 0.02379 0.00000 -0.00002 0.00000 0.03180 44 4XZ 0.00001 0.00000 0.00000 -0.00002 0.00000 45 4YZ 0.00000 0.00000 0.00000 -0.11464 -0.00001 46 4 C 1S 0.00614 0.01540 0.01285 0.00000 -0.01373 47 2S -0.03247 -0.78810 0.17323 -0.00001 -0.33051 48 2PX 0.53878 0.39212 0.13475 0.00000 -0.03550 49 2PY -0.66387 -0.39690 -0.01231 0.00001 0.01365 50 2PZ -0.00001 0.00000 0.00000 -0.06550 -0.00001 51 3S -2.13370 1.86626 -0.21205 0.00011 -0.60055 52 3PX -2.65156 -0.91055 -0.23522 0.00008 -1.55410 53 3PY 3.00679 1.05110 -0.02899 -0.00010 1.12413 54 3PZ 0.00000 0.00001 0.00000 0.44934 0.00003 55 4XX 0.01580 -0.00215 0.08228 0.00001 -0.15943 56 4YY -0.14628 -0.03669 0.01262 0.00000 -0.02600 57 4ZZ 0.01290 -0.06824 -0.03668 0.00000 0.04558 58 4XY -0.02386 -0.12377 -0.00527 0.00000 0.05361 59 4XZ 0.00000 0.00000 0.00000 0.00193 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.01331 0.00000 61 5 H 1S 0.00024 -0.05557 0.40426 0.00003 0.00004 62 2S -0.00029 -0.00515 -1.21376 -0.00008 0.00007 63 6 H 1S 0.00014 -0.05556 0.40427 -0.00004 0.00003 64 2S -0.00011 -0.00519 -1.21379 0.00008 0.00005 65 7 O 1S -0.00652 -0.01177 0.00282 0.00000 -0.00708 66 2S -0.07892 -0.06181 -0.24490 -0.00004 0.39217 67 2PX 0.03433 -0.02955 -0.09359 -0.00002 0.22479 68 2PY 0.03165 0.05936 -0.30400 -0.00002 0.25735 69 2PZ 0.00001 0.00000 0.00000 0.66388 0.00005 70 3S 0.81522 0.25247 0.17038 0.00005 -0.44552 71 3PX -0.19567 0.05057 -0.03643 0.00005 -0.70267 72 3PY -0.29547 -0.33136 0.51048 0.00004 -0.58445 73 3PZ -0.00002 0.00000 0.00000 -0.86065 -0.00006 74 4XX -0.02014 -0.06864 -0.10026 -0.00002 0.17399 75 4YY 0.02658 0.03795 -0.07854 -0.00001 0.05130 76 4ZZ -0.04969 -0.03086 -0.08222 -0.00001 0.12987 77 4XY 0.06646 0.02403 0.06203 0.00000 -0.04041 78 4XZ -0.00001 0.00000 0.00000 -0.05570 -0.00001 79 4YZ 0.00000 0.00000 0.00000 -0.00774 0.00000 80 8 H 1S 0.22555 0.40118 0.03952 0.00002 -0.52587 81 2S -2.23701 -1.76315 -0.12477 0.00003 -0.65011 82 9 H 1S -0.22561 0.40129 0.03959 -0.00002 0.52577 83 2S 2.23720 -1.76283 -0.12470 -0.00002 0.65026 46 47 48 49 50 V V V V V Eigenvalues -- 1.03208 1.05835 1.06479 1.13706 1.21242 1 1 C 1S -0.02394 -0.00834 0.00000 0.00644 0.01119 2 2S -1.39902 -0.10385 0.00010 -0.03895 0.24233 3 2PX 0.20313 -0.16633 -0.00008 0.07336 -0.11966 4 2PY -0.27133 0.15950 0.00009 0.10838 0.11109 5 2PZ 0.00000 -0.00001 0.01093 0.00000 0.00000 6 3S 6.01632 0.92467 -0.00024 0.84117 -0.96534 7 3PX 0.29614 2.34516 0.00095 0.02428 -0.85077 8 3PY 2.49088 0.39528 -0.00005 -0.72811 -0.18311 9 3PZ -0.00002 -0.00008 0.13257 -0.00002 0.00002 10 4XX -0.09229 0.00734 0.00001 -0.03282 -0.04208 11 4YY 0.04364 0.00398 0.00000 0.00248 0.08505 12 4ZZ -0.06059 -0.00306 0.00000 0.03489 -0.08395 13 4XY -0.01299 0.04978 0.00003 -0.12573 0.07681 14 4XZ 0.00000 0.00004 -0.07656 0.00000 0.00001 15 4YZ 0.00001 -0.00006 0.11946 0.00001 0.00000 16 2 O 1S -0.00565 0.01043 0.00000 0.02266 -0.02060 17 2S -0.24728 0.18872 0.00009 0.37395 -0.34429 18 2PX -0.11969 -0.05568 0.00002 -0.28760 0.38278 19 2PY 0.02925 -0.44085 -0.00017 -0.33209 -0.15538 20 2PZ 0.00005 -0.00023 0.58603 0.00002 0.00000 21 3S 0.12223 -1.21724 -0.00049 -1.19701 0.71895 22 3PX 0.49664 0.52882 0.00012 0.63176 -1.26082 23 3PY -0.19811 0.55808 0.00023 0.52566 0.24427 24 3PZ -0.00008 0.00038 -0.97737 -0.00004 0.00001 25 4XX -0.13549 0.01650 0.00002 0.22571 -0.13408 26 4YY -0.12325 -0.00039 0.00001 -0.05800 -0.13259 27 4ZZ 0.01569 0.17086 0.00006 0.20091 -0.00697 28 4XY 0.04490 0.00621 0.00000 0.02891 -0.00966 29 4XZ 0.00001 -0.00004 0.08480 0.00000 -0.00001 30 4YZ 0.00001 -0.00004 0.09785 0.00000 0.00000 31 3 C 1S 0.00001 0.00001 0.00000 -0.05310 -0.08609 32 2S 0.00003 0.00015 0.00004 -0.87961 -1.36264 33 2PX -0.00001 0.00005 0.00000 -0.10015 0.14912 34 2PY -0.08570 0.10396 0.00005 0.00003 0.00003 35 2PZ -0.00001 0.00007 -0.14517 0.00000 -0.00001 36 3S -0.00004 -0.00022 -0.00005 1.52111 3.63072 37 3PX 0.00001 -0.00003 -0.00003 0.17524 -0.07976 38 3PY 0.58305 0.19811 -0.00001 0.00004 -0.00014 39 3PZ 0.00007 -0.00050 1.12566 0.00006 0.00003 40 4XX -0.00001 0.00004 0.00001 -0.33787 0.02669 41 4YY 0.00001 0.00003 0.00001 -0.00900 -0.05104 42 4ZZ 0.00001 -0.00003 -0.00001 0.12139 -0.10061 43 4XY 0.00407 -0.12269 -0.00005 0.00001 0.00000 44 4XZ -0.00001 0.00006 -0.14570 -0.00002 0.00000 45 4YZ -0.00001 0.00000 0.00003 0.00000 0.00001 46 4 C 1S 0.02394 0.00834 0.00000 0.00643 0.01120 47 2S 1.39902 0.10399 -0.00007 -0.03904 0.24249 48 2PX -0.20309 0.16626 0.00009 0.07341 -0.11973 49 2PY -0.27131 0.15948 0.00009 -0.10831 -0.11107 50 2PZ 0.00000 -0.00001 0.01092 0.00000 0.00000 51 3S -6.01614 -0.92492 0.00014 0.84115 -0.96595 52 3PX -0.29600 -2.34503 -0.00096 0.02358 -0.85035 53 3PY 2.49099 0.39550 -0.00010 0.72814 0.18356 54 3PZ 0.00000 -0.00004 0.13264 0.00002 0.00000 55 4XX 0.09229 -0.00732 -0.00001 -0.03280 -0.04208 56 4YY -0.04364 -0.00398 0.00000 0.00245 0.08507 57 4ZZ 0.06060 0.00305 0.00000 0.03489 -0.08396 58 4XY -0.01298 0.04974 0.00002 0.12575 -0.07677 59 4XZ 0.00000 0.00004 -0.07660 0.00000 0.00000 60 4YZ 0.00000 0.00005 -0.11946 -0.00001 -0.00001 61 5 H 1S 0.00002 0.00007 -0.21354 0.00409 -0.39353 62 2S 0.00000 0.00022 -0.25368 -0.50108 -0.55196 63 6 H 1S 0.00005 -0.00012 0.21354 0.00412 -0.39352 64 2S 0.00001 -0.00002 0.25373 -0.50106 -0.55193 65 7 O 1S 0.00566 -0.01043 -0.00001 0.02265 -0.02061 66 2S 0.24734 -0.18883 -0.00012 0.37394 -0.34429 67 2PX 0.11969 0.05575 0.00001 -0.28749 0.38282 68 2PY 0.02923 -0.44092 -0.00021 0.33198 0.15538 69 2PZ 0.00007 -0.00025 0.58612 0.00003 0.00000 70 3S -0.12242 1.21746 0.00058 -1.19670 0.71881 71 3PX -0.49662 -0.52906 -0.00018 0.63143 -1.26075 72 3PY -0.19799 0.55831 0.00029 -0.52559 -0.24423 73 3PZ -0.00010 0.00042 -0.97753 -0.00005 -0.00001 74 4XX 0.13554 -0.01657 -0.00003 0.22573 -0.13410 75 4YY 0.12324 0.00038 -0.00001 -0.05796 -0.13260 76 4ZZ -0.01566 -0.17091 -0.00008 0.20087 -0.00695 77 4XY 0.04489 0.00623 0.00000 -0.02898 0.00966 78 4XZ 0.00000 -0.00004 0.08480 0.00001 0.00001 79 4YZ -0.00001 0.00004 -0.09787 -0.00001 0.00000 80 8 H 1S -0.11237 -0.56907 -0.00023 -0.10977 -0.17864 81 2S 0.22072 -0.56684 -0.00025 -0.28252 -0.19464 82 9 H 1S 0.11237 0.56906 0.00024 -0.10956 -0.17868 83 2S -0.22085 0.56696 0.00026 -0.28229 -0.19479 51 52 53 54 55 V V V V V Eigenvalues -- 1.34427 1.38943 1.40198 1.45634 1.51159 1 1 C 1S -0.01912 0.00000 0.00000 0.00000 0.00014 2 2S -0.06294 -0.00003 0.00000 0.00003 -0.15913 3 2PX -0.06655 -0.00001 0.00001 0.00000 0.05438 4 2PY 0.07870 0.00001 0.00001 0.00000 -0.11454 5 2PZ 0.00000 -0.04368 -0.02827 0.18968 0.00001 6 3S 0.43493 0.00016 0.00004 -0.00015 -0.72251 7 3PX -0.22750 -0.00001 -0.00001 -0.00013 0.39260 8 3PY 1.76219 0.00031 0.00000 -0.00011 1.10316 9 3PZ 0.00005 -0.21527 0.07210 -0.04639 -0.00002 10 4XX -0.10606 0.00000 0.00002 0.00000 -0.19966 11 4YY 0.02431 0.00000 0.00000 -0.00001 0.03597 12 4ZZ 0.02078 -0.00001 -0.00002 0.00001 0.10120 13 4XY 0.09205 0.00001 0.00000 0.00000 -0.09753 14 4XZ -0.00003 0.19717 0.41854 -0.26503 -0.00001 15 4YZ 0.00001 -0.05020 -0.18609 -0.55722 -0.00003 16 2 O 1S -0.00615 0.00000 0.00000 -0.00001 0.04126 17 2S -0.27356 -0.00005 0.00005 -0.00008 0.41275 18 2PX 0.55745 0.00007 0.00001 0.00000 0.18280 19 2PY 0.05842 0.00000 0.00001 -0.00002 0.22412 20 2PZ 0.00001 -0.10625 0.09605 0.08486 0.00000 21 3S 0.47119 0.00009 -0.00013 0.00027 -1.44242 22 3PX -1.73994 -0.00023 -0.00004 0.00000 -0.86836 23 3PY -0.40993 -0.00005 -0.00004 0.00010 -1.01803 24 3PZ -0.00001 0.25332 -0.32007 -0.25471 0.00001 25 4XX -0.19481 -0.00004 0.00000 -0.00004 0.28169 26 4YY -0.00055 0.00001 0.00002 -0.00002 -0.06769 27 4ZZ 0.00247 0.00000 0.00002 -0.00001 0.16273 28 4XY 0.08237 0.00002 0.00001 -0.00002 0.24215 29 4XZ 0.00006 -0.35071 -0.31056 -0.00006 0.00000 30 4YZ 0.00003 -0.21215 0.24059 -0.05972 -0.00003 31 3 C 1S -0.00001 0.00000 0.00000 0.00000 -0.02562 32 2S -0.00008 0.00004 0.00000 0.00002 -0.34302 33 2PX 0.00000 0.00001 0.00000 0.00002 -0.31219 34 2PY -0.19499 -0.00003 -0.00001 0.00000 0.00006 35 2PZ 0.00000 -0.00009 0.03943 -0.13823 -0.00001 36 3S -0.00015 -0.00014 0.00002 -0.00019 2.80156 37 3PX -0.00004 0.00001 0.00001 0.00001 -0.20079 38 3PY -1.20855 -0.00019 -0.00007 -0.00001 0.00005 39 3PZ -0.00005 0.00022 0.07006 0.78258 -0.00001 40 4XX 0.00000 0.00001 0.00001 0.00000 -0.31128 41 4YY -0.00003 -0.00002 -0.00001 -0.00002 0.37548 42 4ZZ 0.00001 0.00001 0.00000 0.00001 -0.02074 43 4XY 0.19031 0.00002 0.00001 0.00000 0.00002 44 4XZ 0.00001 0.00016 -0.14191 -0.03635 0.00000 45 4YZ -0.00009 0.58378 0.00033 -0.00016 0.00003 46 4 C 1S 0.01912 0.00000 0.00000 0.00000 0.00013 47 2S 0.06295 0.00001 0.00000 -0.00001 -0.15924 48 2PX 0.06656 0.00001 0.00000 0.00000 0.05440 49 2PY 0.07865 0.00002 0.00000 -0.00001 0.11456 50 2PZ -0.00001 0.04380 -0.02819 0.18968 0.00000 51 3S -0.43493 -0.00008 0.00000 0.00019 -0.72154 52 3PX 0.22759 0.00004 0.00001 0.00006 0.39263 53 3PY 1.76229 0.00033 0.00003 0.00000 -1.10364 54 3PZ -0.00006 0.21516 0.07231 -0.04652 0.00000 55 4XX 0.10609 0.00002 0.00000 0.00001 -0.19963 56 4YY -0.02433 -0.00001 0.00000 0.00001 0.03598 57 4ZZ -0.02078 0.00000 -0.00001 -0.00001 0.10120 58 4XY 0.09202 0.00001 0.00001 0.00000 0.09757 59 4XZ 0.00003 -0.19775 0.41831 -0.26490 0.00000 60 4YZ 0.00000 -0.05010 0.18600 0.55727 0.00003 61 5 H 1S 0.00001 0.00002 -0.01965 -0.08834 -0.14141 62 2S 0.00000 -0.00016 0.09395 -0.34268 -0.38764 63 6 H 1S 0.00000 0.00001 0.01964 0.08836 -0.14141 64 2S -0.00002 0.00021 -0.09396 0.34272 -0.38764 65 7 O 1S 0.00614 0.00000 0.00000 0.00000 0.04127 66 2S 0.27343 0.00006 -0.00003 -0.00001 0.41300 67 2PX -0.55749 -0.00009 -0.00001 -0.00002 0.18271 68 2PY 0.05848 0.00001 0.00001 0.00001 -0.22416 69 2PZ -0.00003 0.10613 0.09619 0.08483 0.00000 70 3S -0.47070 -0.00009 0.00006 0.00002 -1.44322 71 3PX 1.73999 0.00032 0.00005 0.00008 -0.86813 72 3PY -0.41027 -0.00007 -0.00003 -0.00005 1.01834 73 3PZ 0.00008 -0.25305 -0.32035 -0.25460 -0.00002 74 4XX 0.19483 0.00003 -0.00001 0.00000 0.28168 75 4YY 0.00052 0.00001 -0.00001 0.00000 -0.06757 76 4ZZ -0.00251 -0.00001 0.00000 0.00000 0.16277 77 4XY 0.08235 0.00002 0.00000 0.00001 -0.24221 78 4XZ -0.00005 0.35102 -0.31019 -0.00020 0.00000 79 4YZ 0.00004 -0.21185 -0.24079 0.05988 -0.00002 80 8 H 1S -0.30627 -0.00006 0.00000 -0.00002 0.53564 81 2S -0.39102 -0.00007 0.00000 0.00000 0.43872 82 9 H 1S 0.30618 0.00005 0.00000 -0.00003 0.53567 83 2S 0.39094 0.00007 -0.00001 -0.00004 0.43862 56 57 58 59 60 V V V V V Eigenvalues -- 1.57588 1.69490 1.70470 1.89268 1.90805 1 1 C 1S 0.00000 0.03365 -0.00621 0.01186 -0.01363 2 2S 0.00000 0.60704 -0.01222 0.27199 -0.14364 3 2PX 0.00001 -0.01130 0.06887 -0.09724 -0.07500 4 2PY -0.00001 0.06333 -0.05524 0.02236 0.26671 5 2PZ -0.11256 0.00000 0.00001 0.00000 0.00000 6 3S -0.00009 -5.17995 0.59425 -0.28118 2.11364 7 3PX 0.00000 -2.91873 0.16934 -0.34930 1.09132 8 3PY -0.00001 -2.55956 -0.23026 -0.13976 1.55417 9 3PZ 0.13230 0.00007 -0.00002 0.00001 -0.00003 10 4XX 0.00001 -0.02056 0.13903 -0.10340 -0.05947 11 4YY 0.00000 -0.01723 0.03913 -0.06774 0.07132 12 4ZZ -0.00001 -0.05536 -0.21916 0.22946 -0.00517 13 4XY -0.00001 -0.08428 -0.02542 0.57797 -0.20197 14 4XZ 0.38996 0.00002 -0.00002 0.00001 0.00000 15 4YZ 0.02667 0.00001 -0.00001 0.00000 0.00000 16 2 O 1S 0.00000 -0.07902 0.06554 -0.01527 -0.00713 17 2S 0.00003 -1.19185 0.87896 0.30112 0.29990 18 2PX 0.00000 -0.00588 0.01092 -0.18003 0.14148 19 2PY 0.00001 -0.15996 0.02605 0.09210 0.31123 20 2PZ -0.03272 0.00000 0.00000 -0.00001 0.00000 21 3S -0.00008 4.09123 -2.99746 -0.35427 -0.72279 22 3PX -0.00002 -0.45578 -0.02470 -0.25629 -0.00213 23 3PY -0.00004 1.06130 -0.83709 -0.17832 -0.58954 24 3PZ -0.11680 0.00002 -0.00002 0.00003 0.00000 25 4XX 0.00000 -0.28473 0.35308 -0.05554 0.44765 26 4YY -0.00001 -0.59176 0.46618 0.13986 -0.41831 27 4ZZ 0.00002 0.02127 -0.21599 0.00966 0.03972 28 4XY 0.00001 0.04605 -0.05729 0.06341 0.20753 29 4XZ -0.23392 -0.00001 0.00000 0.00001 0.00000 30 4YZ 0.43400 0.00000 0.00001 0.00004 0.00000 31 3 C 1S 0.00000 -0.00004 -0.06190 -0.02751 -0.00007 32 2S 0.00000 -0.00062 -0.87546 -0.34055 -0.00021 33 2PX -0.00001 0.00003 -0.03869 -0.03306 -0.00006 34 2PY 0.00000 0.31483 -0.00017 -0.00001 -0.11653 35 2PZ 0.00003 0.00000 0.00000 -0.00001 0.00000 36 3S 0.00009 0.00262 3.52145 1.34348 0.00168 37 3PX 0.00000 -0.00091 -1.09620 -0.18315 -0.00051 38 3PY 0.00000 0.64051 -0.00042 0.00015 0.20956 39 3PZ -0.00011 0.00005 -0.00001 -0.00008 -0.00001 40 4XX -0.00001 0.00022 0.24545 -0.29447 0.00065 41 4YY 0.00002 0.00003 0.07437 0.21067 -0.00083 42 4ZZ -0.00001 -0.00027 -0.30734 0.08135 0.00022 43 4XY 0.00001 -0.11251 0.00010 -0.00013 -0.34724 44 4XZ -0.00001 -0.00001 0.00000 -0.00003 0.00000 45 4YZ -0.24154 -0.00002 0.00000 0.00001 0.00000 46 4 C 1S 0.00000 -0.03366 -0.00616 0.01188 0.01364 47 2S -0.00002 -0.60707 -0.01137 0.27228 0.14412 48 2PX 0.00000 0.01141 0.06885 -0.09711 0.07595 49 2PY 0.00000 0.06342 0.05513 -0.02193 0.26681 50 2PZ 0.11252 0.00000 0.00000 0.00000 0.00000 51 3S 0.00006 5.18038 0.58651 -0.28470 -2.11315 52 3PX 0.00007 2.91843 0.16500 -0.35075 -1.09135 53 3PY -0.00011 -2.55965 0.23408 0.14223 1.55457 54 3PZ -0.13229 0.00001 0.00000 -0.00001 -0.00001 55 4XX -0.00001 0.02072 0.13901 -0.10340 0.05853 56 4YY 0.00000 0.01733 0.03909 -0.06782 -0.07093 57 4ZZ 0.00001 0.05504 -0.21923 0.22950 0.00560 58 4XY 0.00001 -0.08430 0.02555 -0.57827 -0.20089 59 4XZ -0.38995 0.00002 -0.00001 -0.00001 -0.00001 60 4YZ 0.02664 -0.00001 0.00001 0.00002 0.00002 61 5 H 1S -0.00001 -0.00013 -0.18750 -0.11043 -0.00043 62 2S 0.00005 -0.00017 -0.26545 -0.14401 -0.00002 63 6 H 1S 0.00000 -0.00012 -0.18751 -0.11050 -0.00043 64 2S -0.00007 -0.00013 -0.26544 -0.14405 -0.00003 65 7 O 1S 0.00000 0.07911 0.06542 -0.01526 0.00717 66 2S 0.00002 1.19297 0.87729 0.30078 -0.29873 67 2PX 0.00001 0.00584 0.01092 -0.18014 -0.14137 68 2PY -0.00001 -0.15994 -0.02586 -0.09171 0.31096 69 2PZ 0.03269 0.00000 0.00000 -0.00001 0.00000 70 3S -0.00009 -4.09507 -2.99164 -0.35338 0.71966 71 3PX -0.00003 0.45582 -0.02532 -0.25642 0.00253 72 3PY 0.00006 1.06223 0.83560 0.17762 -0.58857 73 3PZ 0.11687 -0.00001 0.00000 0.00002 0.00000 74 4XX 0.00002 0.28517 0.35273 -0.05620 -0.44778 75 4YY 0.00000 0.59241 0.46528 0.14037 0.41854 76 4ZZ 0.00001 -0.02161 -0.21594 0.00968 -0.03914 77 4XY -0.00001 0.04623 0.05728 -0.06305 0.20803 78 4XZ 0.23401 -0.00001 0.00000 0.00002 -0.00001 79 4YZ 0.43397 -0.00001 0.00000 -0.00002 0.00002 80 8 H 1S 0.00004 0.24295 -0.13491 -0.40375 -0.37398 81 2S 0.00004 1.04165 -0.10022 0.01662 -0.48977 82 9 H 1S 0.00002 -0.24319 -0.13457 -0.40324 0.37487 83 2S 0.00000 -1.04178 -0.09862 0.01729 0.48913 61 62 63 64 65 V V V V V Eigenvalues -- 1.93533 1.97313 1.98175 2.04103 2.18563 1 1 C 1S 0.01492 0.00000 0.00821 0.00999 0.05039 2 2S 0.32548 0.00001 -0.12442 0.15427 0.44067 3 2PX 0.30117 -0.00002 -0.07337 0.03456 0.09045 4 2PY -0.02857 0.00002 -0.21044 0.21449 0.28622 5 2PZ 0.00000 0.02020 0.00000 0.00000 0.00002 6 3S -0.07318 0.00008 -0.73388 -0.06354 -0.59948 7 3PX -0.29087 0.00005 -0.43218 0.10794 -0.51651 8 3PY -0.14330 0.00006 -0.45031 -0.19629 -0.44772 9 3PZ 0.00000 0.03768 0.00002 0.00000 0.00005 10 4XX -0.40099 -0.00001 0.14404 0.40362 0.01981 11 4YY 0.09310 0.00004 -0.15598 -0.45209 -0.38108 12 4ZZ 0.30657 -0.00003 -0.04543 0.16656 0.53865 13 4XY -0.14339 0.00003 0.13947 -0.10141 -0.09135 14 4XZ 0.00001 0.15901 0.00003 0.00000 0.00008 15 4YZ 0.00000 0.00355 -0.00001 0.00001 0.00005 16 2 O 1S 0.00901 0.00000 -0.02419 0.02084 0.02227 17 2S 0.52204 -0.00005 0.08334 0.30151 -0.16842 18 2PX -0.06370 -0.00005 0.21682 0.27454 -0.04882 19 2PY 0.14199 -0.00003 0.13886 0.07459 -0.13023 20 2PZ 0.00002 0.18568 0.00003 0.00001 0.00000 21 3S -1.15572 0.00007 0.31406 -0.90129 -0.05293 22 3PX 0.05271 0.00007 -0.37482 -0.43798 -0.27596 23 3PY -0.38828 0.00005 0.00999 -0.37268 -0.01614 24 3PZ -0.00005 -0.55104 -0.00008 -0.00003 0.00000 25 4XX -0.12122 0.00003 -0.19998 -0.00216 0.03940 26 4YY 0.17643 0.00000 0.01766 0.08333 0.00212 27 4ZZ 0.22249 -0.00006 0.16516 0.06250 0.00002 28 4XY -0.10225 0.00008 -0.36054 -0.18521 0.01341 29 4XZ -0.00002 -0.20863 -0.00003 -0.00001 0.00015 30 4YZ -0.00004 -0.49177 -0.00008 -0.00002 0.00006 31 3 C 1S -0.05399 0.00001 -0.00002 -0.04201 -0.03179 32 2S -0.35368 0.00001 0.00023 0.06666 -0.57976 33 2PX -0.04081 0.00001 -0.00018 -0.22920 0.03696 34 2PY -0.00004 0.00004 -0.33523 0.00024 0.00000 35 2PZ 0.00001 0.13904 0.00002 0.00001 0.00000 36 3S 1.83433 -0.00016 0.00016 1.42029 1.36849 37 3PX -0.48943 0.00000 0.00036 0.17475 -0.91177 38 3PY -0.00027 -0.00005 0.16674 -0.00016 0.00014 39 3PZ 0.00013 1.36268 0.00019 0.00006 -0.00001 40 4XX 0.39956 -0.00005 -0.00058 -0.34635 0.38313 41 4YY -0.54032 0.00006 0.00033 -0.10739 0.37780 42 4ZZ 0.17726 -0.00002 0.00019 0.50432 -0.74359 43 4XY 0.00004 0.00009 -0.67723 0.00045 -0.00012 44 4XZ 0.00005 0.56357 0.00007 0.00003 0.00010 45 4YZ -0.00001 0.00000 -0.00001 0.00001 0.00011 46 4 C 1S 0.01487 0.00000 -0.00823 0.00999 0.05039 47 2S 0.32542 -0.00004 0.12422 0.15384 0.44078 48 2PX 0.30115 -0.00004 0.07302 0.03438 0.09047 49 2PY 0.02755 0.00004 -0.21069 -0.21427 -0.28625 50 2PZ 0.00000 0.02019 0.00001 0.00000 0.00000 51 3S -0.06726 -0.00007 0.73396 -0.06305 -0.59993 52 3PX -0.28779 -0.00005 0.43261 0.10807 -0.51666 53 3PY 0.13894 0.00004 -0.45031 0.19616 0.44810 54 3PZ 0.00000 0.03771 0.00001 0.00000 -0.00001 55 4XX -0.40141 0.00003 -0.14302 0.40394 0.01979 56 4YY 0.09348 -0.00001 0.15534 -0.45228 -0.38106 57 4ZZ 0.30673 -0.00003 0.04516 0.16638 0.53864 58 4XY 0.14416 -0.00007 0.13930 0.10110 0.09125 59 4XZ 0.00001 0.15907 0.00002 0.00001 0.00007 60 4YZ 0.00000 -0.00355 -0.00002 0.00001 0.00012 61 5 H 1S -0.33890 -0.64732 -0.00018 -0.36296 0.21014 62 2S -0.09205 -0.31218 -0.00011 -0.14929 -0.06453 63 6 H 1S -0.33878 0.64740 0.00000 -0.36288 0.21021 64 2S -0.09198 0.31219 -0.00002 -0.14927 -0.06455 65 7 O 1S 0.00900 -0.00001 0.02420 0.02083 0.02228 66 2S 0.52278 -0.00003 -0.08339 0.30171 -0.16851 67 2PX -0.06367 0.00001 -0.21644 0.27485 -0.04889 68 2PY -0.14269 -0.00001 0.13897 -0.07482 0.13034 69 2PZ 0.00002 0.18574 0.00002 0.00001 0.00001 70 3S -1.15778 0.00016 -0.31427 -0.90148 -0.05288 71 3PX 0.05329 -0.00003 0.37421 -0.43833 -0.27596 72 3PY 0.38985 -0.00004 0.01008 0.37286 0.01608 73 3PZ -0.00005 -0.55118 -0.00007 -0.00003 -0.00004 74 4XX -0.11981 -0.00001 0.20000 -0.00222 0.03932 75 4YY 0.17523 -0.00001 -0.01767 0.08339 0.00212 76 4ZZ 0.22248 0.00000 -0.16530 0.06261 0.00003 77 4XY 0.10125 0.00002 -0.36043 0.18568 -0.01342 78 4XZ -0.00002 -0.20861 -0.00002 -0.00002 0.00007 79 4YZ 0.00004 0.49189 0.00006 0.00003 0.00003 80 8 H 1S 0.17151 -0.00007 0.19701 0.09034 0.15441 81 2S -0.22054 0.00000 0.14633 -0.03845 -0.28823 82 9 H 1S 0.17031 -0.00002 -0.19726 0.09052 0.15443 83 2S -0.22192 0.00004 -0.14605 -0.03846 -0.28811 66 67 68 69 70 V V V V V Eigenvalues -- 2.20268 2.21277 2.21968 2.36803 2.42629 1 1 C 1S -0.04451 0.00001 -0.00002 0.00000 0.00000 2 2S -0.57491 0.00008 -0.00028 0.00000 0.00001 3 2PX -0.24110 0.00004 -0.00010 0.00001 0.00001 4 2PY 0.02774 -0.00006 -0.00004 0.00001 -0.00001 5 2PZ 0.00000 0.08070 0.07381 0.09897 -0.04850 6 3S 2.45708 -0.00069 0.00095 0.00006 0.00000 7 3PX 1.04138 -0.00027 0.00045 0.00002 0.00002 8 3PY 1.12737 -0.00030 0.00045 0.00002 -0.00001 9 3PZ -0.00004 0.15711 0.11315 0.39311 -0.09202 10 4XX 0.49366 -0.00013 0.00020 0.00002 0.00000 11 4YY 0.01311 0.00005 0.00007 0.00001 -0.00001 12 4ZZ -0.58795 0.00007 -0.00032 -0.00003 0.00000 13 4XY -0.08052 0.00005 -0.00003 0.00000 0.00000 14 4XZ -0.00019 0.00185 0.41616 0.52896 -0.29317 15 4YZ 0.00021 0.55797 -0.18810 0.42255 0.05518 16 2 O 1S 0.02501 -0.00001 0.00001 0.00000 0.00000 17 2S -0.23949 0.00004 -0.00006 0.00000 0.00003 18 2PX 0.22088 -0.00005 0.00009 0.00000 0.00000 19 2PY -0.16664 0.00005 -0.00004 0.00000 0.00000 20 2PZ -0.00003 -0.03547 0.02054 0.08476 -0.06167 21 3S -0.39701 0.00027 -0.00015 0.00001 -0.00008 22 3PX -0.02756 0.00004 0.00003 0.00001 0.00003 23 3PY 0.06379 0.00004 0.00002 0.00001 -0.00003 24 3PZ 0.00009 0.16179 -0.09746 -0.34900 0.28836 25 4XX 0.24180 -0.00007 0.00010 0.00001 -0.00002 26 4YY 0.04343 -0.00003 0.00001 0.00002 -0.00002 27 4ZZ -0.30752 0.00008 -0.00012 -0.00003 0.00005 28 4XY -0.05993 0.00000 -0.00004 0.00000 0.00001 29 4XZ -0.00018 0.27316 0.63960 0.21301 -0.16025 30 4YZ 0.00007 0.33051 0.09170 -0.44802 0.52041 31 3 C 1S 0.00001 0.00001 0.00000 0.00000 0.00000 32 2S 0.00007 0.00009 0.00010 0.00001 0.00000 33 2PX 0.00001 0.00000 -0.00001 0.00000 -0.00001 34 2PY 0.05695 -0.00001 0.00003 0.00001 -0.00001 35 2PZ 0.00001 -0.00001 -0.00380 -0.00001 0.03561 36 3S -0.00028 -0.00029 -0.00020 -0.00001 0.00001 37 3PX 0.00017 0.00014 0.00014 0.00001 -0.00001 38 3PY -0.02608 0.00002 -0.00001 0.00001 0.00000 39 3PZ 0.00004 -0.00126 -0.16349 0.00005 -0.17065 40 4XX -0.00011 -0.00004 -0.00007 0.00000 -0.00001 41 4YY 0.00006 -0.00008 -0.00007 0.00000 0.00000 42 4ZZ 0.00007 0.00011 0.00013 0.00000 0.00001 43 4XY 0.08314 -0.00004 0.00003 0.00000 0.00000 44 4XZ -0.00014 0.00316 0.42557 -0.00013 0.88093 45 4YZ 0.00019 0.70160 -0.00503 -0.37233 -0.00017 46 4 C 1S 0.04450 -0.00002 0.00001 0.00000 0.00000 47 2S 0.57487 -0.00022 0.00014 0.00002 -0.00001 48 2PX 0.24108 -0.00008 0.00008 0.00001 0.00000 49 2PY 0.02767 0.00002 0.00006 0.00000 0.00000 50 2PZ -0.00005 -0.07965 0.07497 -0.09889 -0.04850 51 3S -2.45688 0.00085 -0.00072 -0.00005 0.00004 52 3PX -1.04111 0.00041 -0.00027 -0.00004 0.00003 53 3PY 1.12757 -0.00043 0.00031 0.00004 -0.00002 54 3PZ -0.00008 -0.15550 0.11549 -0.39302 -0.09218 55 4XX -0.49342 0.00011 -0.00019 -0.00001 0.00001 56 4YY -0.01325 0.00008 0.00007 0.00000 0.00001 57 4ZZ 0.58783 -0.00024 0.00012 0.00001 -0.00002 58 4XY -0.08039 0.00003 -0.00003 0.00000 0.00000 59 4XZ -0.00014 0.00406 0.41636 -0.52861 -0.29366 60 4YZ 0.00008 0.56060 0.17994 0.42271 -0.05540 61 5 H 1S 0.00005 -0.00100 -0.13845 0.00003 -0.37932 62 2S -0.00004 0.00096 0.12764 -0.00003 0.22993 63 6 H 1S -0.00004 0.00096 0.13838 -0.00003 0.37933 64 2S 0.00004 -0.00092 -0.12762 0.00003 -0.22993 65 7 O 1S -0.02501 0.00000 -0.00001 0.00000 0.00000 66 2S 0.23936 -0.00004 0.00014 0.00000 0.00000 67 2PX -0.22079 0.00006 -0.00007 0.00000 0.00000 68 2PY -0.16656 0.00002 -0.00008 0.00000 0.00000 69 2PZ 0.00000 0.03572 0.02007 -0.08470 -0.06172 70 3S 0.39721 -0.00011 0.00008 0.00002 -0.00004 71 3PX 0.02751 0.00007 0.00007 0.00000 0.00002 72 3PY 0.06370 -0.00002 0.00004 0.00000 0.00001 73 3PZ -0.00001 -0.16305 -0.09522 0.34877 0.28863 74 4XX -0.24185 0.00007 -0.00011 -0.00001 0.00001 75 4YY -0.04341 0.00000 0.00000 0.00000 0.00000 76 4ZZ 0.30746 -0.00009 0.00012 0.00001 0.00000 77 4XY -0.05992 0.00001 -0.00001 0.00000 -0.00001 78 4XZ -0.00030 -0.26399 0.64352 -0.21276 -0.16066 79 4YZ 0.00012 0.32902 -0.09639 -0.44770 -0.52069 80 8 H 1S 0.08390 -0.00003 0.00001 0.00000 -0.00001 81 2S -0.38857 0.00016 -0.00009 -0.00002 0.00002 82 9 H 1S -0.08395 -0.00001 -0.00006 0.00000 0.00000 83 2S 0.38859 -0.00009 0.00018 0.00000 0.00000 71 72 73 74 75 V V V V V Eigenvalues -- 2.54794 2.55006 2.67393 2.73093 2.73604 1 1 C 1S 0.03762 -0.00001 0.01220 0.09711 0.02427 2 2S -0.32226 0.00012 -0.03285 -0.34888 -0.18020 3 2PX -0.30596 0.00010 -0.27269 -0.29191 -0.34419 4 2PY 0.13621 -0.00003 0.37253 -0.47029 0.18937 5 2PZ 0.00002 0.03094 0.00000 0.00001 0.00001 6 3S -0.53734 0.00024 -0.87608 -3.94752 -0.55954 7 3PX -0.42763 0.00018 -0.83890 -1.21474 -0.19905 8 3PY -0.05528 0.00005 -0.09918 -1.77386 0.19065 9 3PZ 0.00001 -0.01498 0.00001 0.00004 0.00001 10 4XX -0.36276 0.00012 -0.49549 0.08307 -0.12619 11 4YY 0.13976 -0.00004 0.57905 -0.79132 -0.05488 12 4ZZ 0.38338 -0.00013 0.06980 0.79610 0.19809 13 4XY -0.05650 0.00004 0.12659 -0.19294 0.34798 14 4XZ -0.00014 -0.40471 0.00001 0.00002 0.00003 15 4YZ 0.00022 0.58344 -0.00002 0.00002 -0.00004 16 2 O 1S -0.06693 0.00002 -0.05767 -0.01258 -0.04248 17 2S -0.89009 0.00033 -0.74710 -0.58345 -0.12814 18 2PX -0.01105 0.00001 -0.03712 0.07828 0.01382 19 2PY -0.06716 0.00003 -0.00537 -0.07515 0.09673 20 2PZ 0.00000 -0.00703 0.00000 0.00000 0.00000 21 3S 2.90771 -0.00108 2.44819 1.69505 0.77704 22 3PX -0.16904 0.00007 -0.09937 -0.70305 -0.46823 23 3PY 1.20295 -0.00046 0.94700 0.57582 -0.09682 24 3PZ 0.00006 0.08047 0.00003 0.00002 0.00001 25 4XX 0.08012 -0.00002 0.14996 0.25610 0.72062 26 4YY 0.31829 -0.00014 0.33332 0.02120 -0.62689 27 4ZZ -0.72692 0.00028 -0.61156 -0.30014 -0.29937 28 4XY -0.00061 0.00001 0.13926 -0.19781 -0.03658 29 4XZ -0.00023 -0.54855 -0.00001 -0.00002 0.00001 30 4YZ 0.00001 -0.06284 0.00004 0.00001 0.00000 31 3 C 1S 0.08066 -0.00003 0.00003 0.00003 -0.00386 32 2S -0.40783 0.00016 0.00013 -0.00090 0.16399 33 2PX 0.59559 -0.00023 0.00005 0.00065 -0.10813 34 2PY -0.00013 0.00000 0.67951 0.16706 0.00080 35 2PZ 0.00001 -0.00001 0.00000 0.00000 0.00000 36 3S -2.27287 0.00084 -0.00040 -0.00017 -0.02100 37 3PX 0.83520 -0.00032 0.00011 0.00118 -0.20265 38 3PY -0.00002 0.00001 0.69770 -0.10105 -0.00069 39 3PZ 0.00002 -0.00004 0.00001 0.00002 -0.00001 40 4XX -0.36542 0.00016 -0.00002 -0.00277 0.50293 41 4YY -0.09428 0.00001 -0.00005 0.00319 -0.59081 42 4ZZ 0.63616 -0.00024 0.00012 -0.00038 0.08268 43 4XY -0.00002 -0.00001 -0.85209 -0.03455 -0.00016 44 4XZ 0.00000 0.00022 0.00000 0.00000 0.00001 45 4YZ -0.00015 -0.37445 -0.00001 -0.00001 0.00000 46 4 C 1S 0.03764 -0.00001 -0.01221 -0.09739 0.02321 47 2S -0.32221 0.00012 0.03275 0.35072 -0.17624 48 2PX -0.30602 0.00011 0.27272 0.29555 -0.34088 49 2PY -0.13619 0.00005 0.37246 -0.46824 -0.19434 50 2PZ -0.00001 -0.03100 0.00000 0.00001 0.00001 51 3S -0.53761 0.00015 0.87611 3.95326 -0.51642 52 3PX -0.42774 0.00015 0.83894 1.21671 -0.18560 53 3PY 0.05542 0.00000 -0.09929 -1.77190 -0.20993 54 3PZ 0.00000 0.01491 0.00000 0.00001 0.00000 55 4XX -0.36284 0.00015 0.49560 -0.08170 -0.12711 56 4YY 0.13980 -0.00006 -0.57912 0.79189 -0.04624 57 4ZZ 0.38345 -0.00015 -0.06980 -0.79826 0.18943 58 4XY 0.05668 -0.00003 0.12650 -0.18907 -0.35018 59 4XZ 0.00016 0.40456 0.00000 0.00000 -0.00001 60 4YZ 0.00022 0.58333 0.00000 -0.00002 -0.00002 61 5 H 1S -0.00813 -0.00012 -0.00003 0.00046 -0.08565 62 2S 0.17998 0.00001 0.00008 -0.00064 0.12100 63 6 H 1S -0.00811 0.00012 -0.00002 0.00047 -0.08564 64 2S 0.17997 -0.00013 0.00008 -0.00062 0.12100 65 7 O 1S -0.06694 0.00003 0.05766 0.01303 -0.04235 66 2S -0.89024 0.00033 0.74697 0.58466 -0.12174 67 2PX -0.01100 0.00001 0.03705 -0.07846 0.01296 68 2PY 0.06719 -0.00003 -0.00533 -0.07405 -0.09757 69 2PZ 0.00000 0.00701 0.00000 0.00000 0.00000 70 3S 2.90813 -0.00108 -2.44784 -1.70287 0.75853 71 3PX -0.16925 0.00006 0.09970 0.70824 -0.46016 72 3PY -1.20310 0.00046 0.94679 0.57437 0.10316 73 3PZ -0.00002 -0.08028 0.00000 0.00000 0.00001 74 4XX 0.08014 0.00000 -0.14994 -0.26401 0.71778 75 4YY 0.31837 -0.00015 -0.33334 -0.01426 -0.62712 76 4ZZ -0.72704 0.00027 0.61149 0.30327 -0.29612 77 4XY 0.00064 -0.00001 0.13913 -0.19821 0.03391 78 4XZ 0.00021 0.54839 0.00000 0.00000 -0.00001 79 4YZ -0.00004 -0.06322 0.00000 0.00000 -0.00001 80 8 H 1S 0.14242 -0.00006 0.05447 -0.23034 -0.04066 81 2S -0.15077 0.00005 0.13915 0.53559 0.09277 82 9 H 1S 0.14236 -0.00005 -0.05441 0.23073 -0.03812 83 2S -0.15074 0.00007 -0.13915 -0.53647 0.08682 76 77 78 79 80 V V V V V Eigenvalues -- 2.85794 2.90601 3.10439 3.92834 4.01696 1 1 C 1S 0.01080 -0.00403 -0.03154 0.09761 0.04613 2 2S -0.20958 0.00627 0.24989 -0.65013 -0.39970 3 2PX -0.33636 0.27151 0.30559 0.03834 0.09178 4 2PY 0.06450 -0.42190 -0.25407 -0.02901 0.09328 5 2PZ 0.00001 0.00000 -0.00001 0.00000 0.00000 6 3S -0.62025 -0.00601 0.86031 -0.81253 2.88127 7 3PX -0.36226 0.40370 0.88529 -0.36360 2.02572 8 3PY 0.23012 -0.22765 -0.31126 0.04101 0.95967 9 3PZ 0.00001 -0.00001 -0.00002 0.00002 -0.00005 10 4XX -0.44967 0.50246 0.28974 0.44373 0.26895 11 4YY 0.20161 -0.60802 -0.24931 0.37165 0.31528 12 4ZZ 0.12215 0.00385 -0.18798 0.44501 0.10166 13 4XY 0.10459 0.52441 -0.86260 -0.14228 0.04859 14 4XZ 0.00001 -0.00002 -0.00001 0.00000 -0.00001 15 4YZ 0.00001 0.00000 0.00002 0.00001 0.00000 16 2 O 1S 0.00609 -0.02283 0.00703 -0.36283 0.41878 17 2S 0.08116 0.01443 0.15596 -0.26862 0.51240 18 2PX 0.04058 -0.03312 0.03992 0.06954 -0.04763 19 2PY 0.02919 0.01922 -0.02629 -0.14285 0.18819 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 21 3S -0.25109 0.14606 -0.66379 4.14632 -5.38568 22 3PX -1.18659 0.63862 1.22887 0.01788 0.71206 23 3PY -0.37750 0.09224 0.20253 0.84179 -0.91515 24 3PZ 0.00001 0.00000 -0.00002 0.00001 -0.00004 25 4XX 0.18501 -0.02762 -0.62365 -1.24819 1.18499 26 4YY -0.16929 -0.01588 0.47530 -1.07096 1.30122 27 4ZZ 0.05180 -0.10921 0.06587 -1.25276 1.54826 28 4XY -0.88263 0.68515 0.42899 0.12659 0.13673 29 4XZ -0.00003 0.00000 0.00004 0.00000 0.00001 30 4YZ 0.00000 -0.00001 0.00000 0.00001 -0.00001 31 3 C 1S -0.08242 -0.00001 0.00002 -0.11707 0.00003 32 2S 0.29259 0.00022 0.00003 0.90579 -0.00016 33 2PX -0.42690 -0.00017 0.00002 0.15626 -0.00003 34 2PY 0.00017 0.45814 0.36039 0.00001 -0.07090 35 2PZ -0.00001 0.00001 0.00000 0.00000 0.00000 36 3S 1.99776 0.00053 -0.00028 -1.85699 -0.00049 37 3PX -0.39238 -0.00014 0.00011 0.67109 0.00012 38 3PY 0.00005 0.53650 0.66658 -0.00003 -0.55123 39 3PZ -0.00001 0.00000 0.00001 0.00003 -0.00003 40 4XX -0.30283 -0.00002 0.00002 -0.54609 0.00010 41 4YY 0.70147 0.00015 -0.00001 -0.35930 0.00019 42 4ZZ -0.48513 -0.00010 0.00009 -0.51379 0.00011 43 4XY 0.00003 -0.46041 -0.51045 0.00000 -0.09150 44 4XZ 0.00001 -0.00001 -0.00001 0.00000 0.00000 45 4YZ 0.00001 -0.00002 0.00000 0.00000 -0.00001 46 4 C 1S 0.01080 0.00405 0.03154 0.09758 -0.04618 47 2S -0.20949 -0.00635 -0.24976 -0.64996 0.40016 48 2PX -0.33615 -0.27174 -0.30551 0.03831 -0.09179 49 2PY -0.06422 -0.42195 -0.25395 0.02903 0.09326 50 2PZ 0.00000 0.00001 0.00000 0.00000 0.00000 51 3S -0.62001 0.00554 -0.86007 -0.81203 -2.88091 52 3PX -0.36202 -0.40387 -0.88527 -0.36334 -2.02556 53 3PY -0.23016 -0.22781 -0.31104 -0.04111 0.96003 54 3PZ -0.00001 0.00001 0.00001 0.00000 0.00000 55 4XX -0.44940 -0.50251 -0.28989 0.44363 -0.26920 56 4YY 0.20136 0.60798 0.24948 0.37143 -0.31553 57 4ZZ 0.12213 -0.00372 0.18793 0.44489 -0.10189 58 4XY -0.10483 0.52435 -0.86248 0.14220 0.04862 59 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 60 4YZ 0.00001 -0.00001 0.00000 0.00000 0.00000 61 5 H 1S 0.00754 -0.00002 -0.00001 0.21752 0.00001 62 2S -0.18936 0.00000 0.00004 -0.00520 0.00004 63 6 H 1S 0.00754 -0.00002 -0.00001 0.21753 0.00001 64 2S -0.18937 -0.00001 0.00004 -0.00519 0.00002 65 7 O 1S 0.00610 0.02282 -0.00704 -0.36281 -0.41883 66 2S 0.08139 -0.01430 -0.15604 -0.26857 -0.51242 67 2PX 0.04056 0.03311 -0.03989 0.06952 0.04764 68 2PY -0.02918 0.01920 -0.02622 0.14281 0.18822 69 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 3S -0.25187 -0.14634 0.66379 4.14601 5.38618 71 3PX -1.18647 -0.63931 -1.22862 0.01783 -0.71209 72 3PY 0.37804 0.09274 0.20262 -0.84176 -0.91513 73 3PZ 0.00000 0.00000 -0.00001 0.00000 0.00001 74 4XX 0.18516 0.02806 0.62367 -1.24811 -1.18511 75 4YY -0.16969 0.01533 -0.47541 -1.07086 -1.30146 76 4ZZ 0.05196 0.10924 -0.06591 -1.25268 -1.54844 77 4XY 0.88239 0.68555 0.42869 -0.12656 0.13674 78 4XZ -0.00001 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00001 0.00000 0.00000 80 8 H 1S 0.05356 0.23031 -0.29598 0.03296 -0.00218 81 2S -0.02440 -0.16139 0.06737 0.00993 -0.64179 82 9 H 1S 0.05373 -0.23034 0.29595 0.03295 0.00224 83 2S -0.02458 0.16149 -0.06739 0.00985 0.64169 81 82 83 V V V Eigenvalues -- 4.14809 4.29424 4.34226 1 1 C 1S -0.31032 -0.05172 0.33261 2 2S 2.03739 0.48667 -1.95364 3 2PX -0.13208 -0.02822 0.16007 4 2PY 0.14034 0.05614 0.29059 5 2PZ 0.00000 0.00000 -0.00001 6 3S 0.34691 0.22878 -1.82727 7 3PX -0.18289 -0.11743 0.08474 8 3PY 0.04774 -0.21173 -0.41458 9 3PZ 0.00001 0.00000 0.00000 10 4XX -1.31736 -0.31566 1.44867 11 4YY -1.16489 -0.24782 1.67979 12 4ZZ -1.14962 -0.20596 1.19102 13 4XY -0.01517 0.00717 -0.07839 14 4XZ 0.00000 0.00000 -0.00001 15 4YZ 0.00000 0.00000 0.00000 16 2 O 1S -0.15651 0.07382 -0.06004 17 2S -0.23950 -0.06551 0.04664 18 2PX -0.04533 0.02000 0.05111 19 2PY -0.05126 0.07057 -0.05669 20 2PZ 0.00000 0.00000 0.00000 21 3S 2.10861 -0.79709 0.62122 22 3PX -0.17320 0.04537 0.31054 23 3PY 0.50950 0.14367 0.02754 24 3PZ 0.00002 0.00000 -0.00001 25 4XX -0.30180 0.36166 -0.47150 26 4YY -0.47832 0.49073 -0.22502 27 4ZZ -0.59316 0.15662 -0.12347 28 4XY -0.08749 0.18161 0.15529 29 4XZ -0.00001 0.00000 0.00001 30 4YZ 0.00001 0.00001 0.00000 31 3 C 1S 0.07448 -0.46666 0.00001 32 2S -0.17232 2.71403 -0.00006 33 2PX 0.07811 0.18853 -0.00002 34 2PY 0.00002 -0.00006 0.01806 35 2PZ 0.00000 0.00000 0.00000 36 3S -1.65349 2.20721 0.00015 37 3PX 0.55358 0.05411 -0.00005 38 3PY 0.00004 -0.00009 0.26004 39 3PZ 0.00000 0.00001 0.00001 40 4XX 0.11549 -1.89621 0.00005 41 4YY 0.29097 -2.03449 0.00004 42 4ZZ 0.25945 -1.75968 0.00005 43 4XY 0.00000 0.00003 0.00754 44 4XZ 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 46 4 C 1S -0.31033 -0.05173 -0.33260 47 2S 2.03739 0.48677 1.95365 48 2PX -0.13207 -0.02824 -0.16000 49 2PY -0.14031 -0.05613 0.29063 50 2PZ 0.00000 0.00000 0.00000 51 3S 0.34794 0.22839 1.82736 52 3PX -0.18220 -0.11764 -0.08468 53 3PY -0.04808 0.21193 -0.41455 54 3PZ 0.00000 0.00000 0.00001 55 4XX -1.31732 -0.31574 -1.44864 56 4YY -1.16490 -0.24788 -1.67975 57 4ZZ -1.14966 -0.20601 -1.19101 58 4XY 0.01522 -0.00716 -0.07838 59 4XZ 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00001 61 5 H 1S 0.07368 0.10423 -0.00002 62 2S 0.10683 -0.52583 0.00000 63 6 H 1S 0.07368 0.10423 -0.00001 64 2S 0.10683 -0.52583 0.00001 65 7 O 1S -0.15641 0.07377 0.06009 66 2S -0.23938 -0.06557 -0.04658 67 2PX -0.04532 0.02004 -0.05108 68 2PY 0.05124 -0.07060 -0.05669 69 2PZ 0.00000 0.00000 0.00000 70 3S 2.10718 -0.79644 -0.62189 71 3PX -0.17304 0.04530 -0.31050 72 3PY -0.50922 -0.14385 0.02775 73 3PZ 0.00000 0.00000 0.00000 74 4XX -0.30150 0.36154 0.47165 75 4YY -0.47802 0.49065 0.22511 76 4ZZ -0.59278 0.15645 0.12364 77 4XY 0.08744 -0.18159 0.15526 78 4XZ 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 80 8 H 1S 0.20251 0.00354 0.14264 81 2S -0.26579 -0.17199 -0.30359 82 9 H 1S 0.20247 0.00354 -0.14262 83 2S -0.26601 -0.17190 0.30361 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05160 2 2S -0.06541 0.33366 3 2PX 0.01823 -0.03014 0.34321 4 2PY -0.00922 0.01672 0.04570 0.43229 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.39659 6 3S -0.14245 0.24437 -0.07550 0.00023 0.00000 7 3PX 0.02341 -0.04643 0.08175 0.01511 0.00000 8 3PY -0.00301 -0.00067 0.01634 0.10157 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.26480 10 4XX -0.01794 -0.00068 0.01494 -0.02060 0.00000 11 4YY -0.01933 0.00147 -0.01026 0.00860 0.00000 12 4ZZ -0.01087 -0.01801 -0.00301 0.00142 0.00000 13 4XY -0.00388 0.00792 -0.02068 -0.00395 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00109 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.01494 16 2 O 1S 0.00626 -0.00688 -0.03615 0.00988 0.00000 17 2S -0.00901 0.00847 0.08373 -0.03399 0.00000 18 2PX 0.06658 -0.14035 -0.30577 0.13843 0.00001 19 2PY -0.02667 0.05786 0.12394 -0.04332 0.00000 20 2PZ 0.00000 0.00000 0.00001 0.00000 0.05847 21 3S -0.00073 -0.01556 0.06843 0.03391 0.00000 22 3PX 0.03500 -0.07082 -0.16322 0.07397 0.00000 23 3PY -0.02257 0.04506 0.08706 -0.03093 0.00000 24 3PZ 0.00000 0.00000 0.00001 0.00000 0.00440 25 4XX -0.00576 0.00962 0.00053 -0.00938 0.00000 26 4YY -0.00053 0.00115 0.00681 -0.00070 0.00000 27 4ZZ 0.00347 -0.00494 -0.00453 -0.00299 0.00000 28 4XY 0.00601 -0.01133 -0.01674 -0.00400 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 -0.01096 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00710 31 3 C 1S -0.00335 0.00693 0.00844 0.00849 0.00000 32 2S 0.00807 -0.01999 -0.02063 -0.02910 0.00000 33 2PX -0.01516 0.03649 0.03584 0.02131 0.00000 34 2PY -0.00240 0.00488 0.04932 -0.01997 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 -0.01955 36 3S 0.01117 -0.01417 -0.03347 -0.04305 0.00000 37 3PX -0.01096 0.01846 0.02318 0.01786 0.00000 38 3PY -0.00164 0.00508 0.04528 -0.00144 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.02504 40 4XX -0.00151 0.00384 0.01231 -0.00204 0.00000 41 4YY 0.00233 -0.00507 -0.01137 0.00509 0.00000 42 4ZZ -0.00108 0.00231 0.00337 -0.00222 0.00000 43 4XY -0.00084 0.00188 0.00374 0.00173 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00035 45 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00679 46 4 C 1S 0.02201 -0.04484 0.00124 -0.08918 0.00000 47 2S -0.04484 0.08300 -0.00275 0.18014 0.00000 48 2PX 0.00125 -0.00277 0.04479 -0.01429 0.00000 49 2PY 0.08918 -0.18013 0.01426 -0.31166 0.00001 50 2PZ 0.00000 0.00000 0.00001 0.00000 0.33470 51 3S -0.00737 0.02999 0.01313 0.14236 0.00000 52 3PX -0.00639 0.01359 0.03369 -0.02575 0.00000 53 3PY 0.00877 -0.02580 0.00009 -0.07199 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.21835 55 4XX 0.00472 -0.01101 -0.00125 -0.01645 0.00000 56 4YY -0.00535 0.01013 0.00204 0.00646 0.00000 57 4ZZ 0.00211 -0.00446 -0.00067 -0.00676 0.00000 58 4XY -0.00076 0.00192 -0.00967 -0.00472 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00619 60 4YZ 0.00000 0.00000 0.00000 0.00000 -0.02006 61 5 H 1S -0.00407 0.00939 0.01751 -0.00644 0.00534 62 2S -0.00420 0.01020 0.02230 0.00119 0.03148 63 6 H 1S -0.00407 0.00939 0.01752 -0.00644 -0.00534 64 2S -0.00420 0.01020 0.02230 0.00119 -0.03147 65 7 O 1S -0.00189 0.00439 0.00994 0.00244 0.00000 66 2S 0.00789 -0.01541 -0.02189 -0.01975 0.00000 67 2PX -0.00761 0.01738 -0.01682 0.05822 0.00000 68 2PY -0.02384 0.05836 0.02843 0.05201 0.00000 69 2PZ 0.00000 0.00000 0.00000 0.00000 -0.16145 70 3S -0.00275 -0.00112 -0.06594 0.02841 0.00000 71 3PX -0.00532 0.01028 -0.00696 0.03675 0.00000 72 3PY -0.01461 0.03915 0.02545 0.03250 0.00000 73 3PZ 0.00000 0.00000 0.00000 0.00000 -0.14998 74 4XX 0.00078 -0.00054 0.00238 -0.00200 0.00000 75 4YY 0.00136 -0.00257 0.00054 -0.00242 0.00000 76 4ZZ 0.00107 -0.00121 0.00092 -0.00444 0.00000 77 4XY -0.00137 0.00312 0.00186 0.00727 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00713 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00188 80 8 H 1S 0.01721 -0.03804 0.00461 -0.04674 0.00000 81 2S 0.01903 -0.03982 0.02300 -0.07949 0.00000 82 9 H 1S -0.06804 0.13472 -0.18525 -0.18489 0.00000 83 2S -0.01815 0.04269 -0.14340 -0.15500 0.00000 6 7 8 9 10 6 3S 0.22208 7 3PX -0.04494 0.03435 8 3PY 0.00729 0.00169 0.03244 9 3PZ 0.00000 0.00000 0.00000 0.17976 10 4XX -0.00318 0.00093 -0.00365 0.00000 0.00269 11 4YY 0.00282 -0.00079 0.00060 0.00000 -0.00120 12 4ZZ -0.01095 0.00144 0.00083 0.00000 -0.00025 13 4XY 0.01101 -0.00547 0.00063 0.00000 -0.00057 14 4XZ 0.00000 0.00000 0.00000 -0.00045 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.01020 0.00000 16 2 O 1S 0.02879 0.00760 0.01343 0.00000 -0.00614 17 2S -0.07825 -0.02237 -0.02921 0.00000 0.01482 18 2PX -0.07016 -0.07136 0.03789 0.00000 -0.01794 19 2PY 0.05002 -0.01595 0.04480 0.00000 0.02289 20 2PZ 0.00001 0.00001 0.00000 0.01410 0.00000 21 3S -0.10506 -0.02690 -0.02196 0.00000 0.00994 22 3PX -0.03516 -0.03707 0.01805 0.00000 -0.01014 23 3PY 0.03980 -0.00952 0.02847 0.00000 0.01499 24 3PZ 0.00000 0.00000 0.00000 -0.01490 0.00000 25 4XX 0.00775 -0.00072 -0.00294 0.00000 0.00033 26 4YY 0.00066 -0.00022 0.00288 0.00000 0.00126 27 4ZZ -0.00130 0.00078 -0.00071 0.00000 -0.00049 28 4XY -0.00677 -0.00321 -0.00145 0.00000 -0.00056 29 4XZ 0.00000 0.00000 0.00000 -0.00684 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00371 0.00000 31 3 C 1S 0.00798 0.00477 0.00532 0.00000 -0.00102 32 2S -0.01715 -0.00503 -0.00999 0.00000 0.00323 33 2PX 0.06433 0.02196 -0.00617 0.00000 -0.01003 34 2PY -0.01712 0.04016 -0.03057 0.00000 -0.00301 35 2PZ 0.00000 0.00000 0.00000 -0.01311 0.00000 36 3S -0.00422 -0.00243 -0.01396 0.00000 0.00043 37 3PX 0.02423 0.00862 -0.00003 0.00000 -0.00301 38 3PY -0.00674 0.01218 -0.00441 0.00000 0.00167 39 3PZ 0.00000 0.00000 0.00000 -0.02233 0.00000 40 4XX 0.00010 0.00350 -0.00028 0.00000 0.00078 41 4YY -0.00420 -0.00487 0.00181 0.00000 -0.00008 42 4ZZ 0.00396 0.00211 -0.00123 0.00000 -0.00049 43 4XY 0.00101 -0.00381 0.00305 0.00000 0.00103 44 4XZ 0.00000 0.00000 0.00000 0.00240 0.00000 45 4YZ 0.00000 0.00000 0.00000 -0.00510 0.00000 46 4 C 1S -0.00737 -0.00639 -0.00878 0.00000 0.00472 47 2S 0.03000 0.01360 0.02580 0.00000 -0.01101 48 2PX 0.01311 0.03370 -0.00010 0.00000 -0.00124 49 2PY -0.14237 0.02573 -0.07200 0.00000 0.01645 50 2PZ 0.00000 0.00000 0.00000 0.21835 0.00000 51 3S -0.02239 0.01488 0.00936 0.00000 -0.00894 52 3PX 0.01488 0.00474 -0.00097 0.00000 0.00289 53 3PY -0.00936 0.00096 -0.00998 0.00000 0.00423 54 3PZ 0.00000 0.00000 0.00000 0.14490 0.00000 55 4XX -0.00894 0.00289 -0.00423 0.00000 0.00069 56 4YY 0.00773 -0.00220 0.00209 0.00000 0.00002 57 4ZZ -0.00203 -0.00106 -0.00110 0.00000 0.00037 58 4XY 0.00798 -0.00239 0.00050 0.00000 -0.00048 59 4XZ 0.00000 0.00000 0.00000 -0.00590 0.00000 60 4YZ 0.00000 0.00000 0.00000 -0.01405 0.00000 61 5 H 1S 0.01675 0.00972 -0.00626 0.00901 -0.00166 62 2S 0.01454 0.00935 -0.00262 0.03272 -0.00151 63 6 H 1S 0.01675 0.00972 -0.00627 -0.00901 -0.00166 64 2S 0.01454 0.00936 -0.00262 -0.03272 -0.00151 65 7 O 1S -0.02145 0.00028 -0.00868 0.00000 0.00006 66 2S 0.04431 0.00422 0.01670 0.00000 0.00025 67 2PX 0.00911 -0.03238 0.01403 0.00000 0.00107 68 2PY 0.12146 -0.04196 0.05601 0.00000 0.00121 69 2PZ 0.00000 0.00000 0.00000 -0.15094 0.00000 70 3S 0.08048 -0.01688 0.03657 0.00000 -0.00376 71 3PX 0.00724 -0.01942 0.01070 0.00000 0.00072 72 3PY 0.07869 -0.02642 0.03703 0.00000 0.00159 73 3PZ 0.00000 0.00000 0.00000 -0.13075 0.00000 74 4XX -0.00017 0.00169 -0.00089 0.00000 -0.00009 75 4YY -0.00726 0.00218 -0.00266 0.00000 0.00028 76 4ZZ -0.00099 -0.00052 -0.00101 0.00000 0.00026 77 4XY 0.00107 0.00207 0.00112 0.00000 -0.00058 78 4XZ 0.00000 0.00000 0.00000 -0.00397 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00302 0.00000 80 8 H 1S -0.05943 0.00609 -0.01983 0.00000 0.00412 81 2S -0.05456 0.00553 -0.02220 0.00000 0.00734 82 9 H 1S 0.13010 -0.06115 -0.04482 0.00000 0.00213 83 2S 0.05378 -0.03810 -0.03591 0.00000 0.00204 11 12 13 14 15 11 4YY 0.00111 12 4ZZ 0.00023 0.00119 13 4XY 0.00035 -0.00011 0.00272 14 4XZ 0.00000 0.00000 0.00000 0.00126 15 4YZ 0.00000 0.00000 0.00000 -0.00073 0.00117 16 2 O 1S 0.00203 0.00227 0.00693 0.00000 0.00000 17 2S -0.00459 -0.00461 -0.01579 0.00000 0.00000 18 2PX 0.00923 0.01221 0.01899 0.00000 0.00000 19 2PY -0.01704 -0.00440 0.01405 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.03206 -0.01875 21 3S -0.00161 -0.00300 -0.02234 0.00000 0.00000 22 3PX 0.00554 0.00622 0.00896 0.00000 0.00000 23 3PY -0.01116 -0.00326 0.00805 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.02310 -0.01513 25 4XX -0.00001 -0.00056 -0.00011 0.00000 0.00000 26 4YY -0.00094 -0.00015 0.00110 0.00000 0.00000 27 4ZZ 0.00022 0.00036 0.00018 0.00000 0.00000 28 4XY 0.00037 0.00077 0.00068 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 -0.00048 -0.00013 30 4YZ 0.00000 0.00000 0.00000 0.00126 -0.00051 31 3 C 1S 0.00099 -0.00061 -0.00235 0.00000 0.00000 32 2S -0.00234 0.00095 0.00546 0.00000 0.00000 33 2PX 0.00432 -0.00041 -0.00841 0.00000 0.00000 34 2PY 0.00342 -0.00154 -0.01181 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 -0.00005 0.00059 36 3S -0.00135 0.00133 0.00581 0.00000 0.00000 37 3PX 0.00149 -0.00067 -0.00355 0.00000 0.00000 38 3PY -0.00106 -0.00095 -0.00567 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00324 -0.00188 40 4XX -0.00032 -0.00045 0.00012 0.00000 0.00000 41 4YY 0.00009 0.00034 0.00000 0.00000 0.00000 42 4ZZ 0.00019 -0.00004 -0.00040 0.00000 0.00000 43 4XY -0.00086 -0.00010 0.00038 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 -0.00121 0.00056 45 4YZ 0.00000 0.00000 0.00000 -0.00080 0.00056 46 4 C 1S -0.00535 0.00211 0.00076 0.00000 0.00000 47 2S 0.01013 -0.00446 -0.00191 0.00000 0.00000 48 2PX 0.00204 -0.00067 0.00967 0.00000 0.00000 49 2PY -0.00646 0.00676 -0.00472 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 -0.00619 0.02007 51 3S 0.00773 -0.00203 -0.00798 0.00000 0.00000 52 3PX -0.00220 -0.00106 0.00239 0.00000 0.00000 53 3PY -0.00209 0.00110 0.00050 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 -0.00590 0.01406 55 4XX 0.00002 0.00037 0.00048 0.00000 0.00000 56 4YY -0.00014 -0.00046 -0.00028 0.00000 0.00000 57 4ZZ -0.00046 0.00029 -0.00009 0.00000 0.00000 58 4XY 0.00028 0.00009 0.00123 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00041 -0.00013 60 4YZ 0.00000 0.00000 0.00000 0.00013 -0.00075 61 5 H 1S 0.00039 -0.00022 -0.00092 -0.00318 0.00219 62 2S 0.00059 -0.00043 -0.00198 -0.00686 0.00469 63 6 H 1S 0.00039 -0.00022 -0.00092 0.00318 -0.00219 64 2S 0.00059 -0.00043 -0.00198 0.00686 -0.00469 65 7 O 1S -0.00128 -0.00031 -0.00046 0.00000 0.00000 66 2S 0.00201 0.00072 0.00069 0.00000 0.00000 67 2PX -0.00427 0.00007 -0.01023 0.00000 0.00000 68 2PY -0.00631 -0.00028 -0.00534 0.00000 0.00000 69 2PZ 0.00000 0.00000 0.00000 0.00623 -0.00052 70 3S 0.00339 0.00136 0.00131 0.00000 0.00000 71 3PX -0.00239 0.00002 -0.00589 0.00000 0.00000 72 3PY -0.00475 -0.00036 -0.00351 0.00000 0.00000 73 3PZ 0.00000 0.00000 0.00000 0.00497 -0.00233 74 4XX 0.00020 -0.00002 -0.00042 0.00000 0.00000 75 4YY 0.00009 -0.00007 0.00053 0.00000 0.00000 76 4ZZ -0.00027 0.00007 -0.00023 0.00000 0.00000 77 4XY 0.00051 -0.00019 0.00052 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 -0.00003 -0.00045 79 4YZ 0.00000 0.00000 0.00000 -0.00020 -0.00023 80 8 H 1S -0.00020 0.00083 -0.00775 0.00000 0.00000 81 2S -0.00317 0.00076 -0.00603 0.00000 0.00000 82 9 H 1S 0.00173 -0.00585 0.01630 0.00000 0.00000 83 2S 0.00089 -0.00145 0.01328 0.00000 0.00000 16 17 18 19 20 16 2 O 1S 2.07541 17 2S -0.17825 0.50625 18 2PX -0.01300 0.02492 0.53784 19 2PY 0.04039 -0.07795 -0.04221 0.65998 20 2PZ 0.00000 0.00000 0.00000 -0.00001 0.83128 21 3S -0.24137 0.58639 0.07356 -0.21058 -0.00001 22 3PX -0.01161 0.02272 0.27718 -0.05498 0.00001 23 3PY 0.02655 -0.05215 -0.04634 0.42008 -0.00001 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.59634 25 4XX -0.01796 0.00325 -0.01121 -0.00513 0.00000 26 4YY -0.01291 -0.00768 0.00063 0.04129 0.00000 27 4ZZ -0.01143 -0.01063 0.00155 -0.00691 0.00000 28 4XY -0.00209 0.00463 0.02487 -0.00831 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 -0.01275 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.03290 31 3 C 1S 0.00338 -0.00591 -0.03517 -0.05910 0.00000 32 2S -0.00165 0.00169 0.07163 0.13028 0.00000 33 2PX 0.02125 -0.05098 -0.10953 -0.20155 0.00000 34 2PY 0.02732 -0.06525 -0.18504 -0.22070 -0.00001 35 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00092 36 3S 0.02934 -0.07508 0.03756 0.09588 0.00000 37 3PX -0.00297 0.00726 -0.03801 -0.06806 0.00000 38 3PY 0.00264 -0.00253 -0.07735 -0.02018 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.07506 40 4XX 0.00105 -0.00161 -0.01368 0.01218 0.00000 41 4YY -0.00621 0.01489 0.02059 -0.00355 0.00000 42 4ZZ 0.00360 -0.00790 -0.01075 -0.01002 0.00000 43 4XY -0.00584 0.01392 0.00950 0.02878 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 -0.02767 45 4YZ 0.00000 0.00000 0.00000 0.00000 -0.02411 46 4 C 1S -0.00189 0.00789 -0.00761 0.02384 0.00000 47 2S 0.00439 -0.01541 0.01737 -0.05837 0.00000 48 2PX 0.00994 -0.02189 -0.01684 -0.02843 0.00000 49 2PY -0.00244 0.01975 -0.05821 0.05202 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 -0.16147 51 3S -0.02146 0.04432 0.00910 -0.12149 0.00000 52 3PX 0.00028 0.00423 -0.03238 0.04196 -0.00001 53 3PY 0.00868 -0.01671 -0.01401 0.05600 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 -0.15096 55 4XX 0.00006 0.00025 0.00107 -0.00121 0.00000 56 4YY -0.00128 0.00202 -0.00427 0.00631 0.00000 57 4ZZ -0.00031 0.00072 0.00007 0.00028 0.00000 58 4XY 0.00046 -0.00069 0.01023 -0.00534 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00623 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00052 61 5 H 1S 0.00968 -0.02276 -0.02969 -0.01463 -0.07196 62 2S 0.00418 -0.00998 -0.03763 -0.03414 -0.15658 63 6 H 1S 0.00968 -0.02276 -0.02969 -0.01464 0.07196 64 2S 0.00418 -0.00998 -0.03762 -0.03414 0.15658 65 7 O 1S 0.00098 -0.00207 -0.00985 0.01025 0.00000 66 2S -0.00207 0.00567 0.01684 -0.02611 0.00000 67 2PX -0.00985 0.01685 -0.01270 0.00485 0.00000 68 2PY -0.01025 0.02611 -0.00482 0.13509 0.00000 69 2PZ 0.00000 0.00000 0.00000 0.00000 0.05012 70 3S -0.01252 0.02576 0.08022 -0.05997 0.00001 71 3PX -0.01170 0.02379 -0.00097 0.00490 0.00000 72 3PY -0.00431 0.01146 -0.01163 0.10482 0.00000 73 3PZ 0.00000 0.00000 0.00000 0.00000 0.04794 74 4XX 0.00018 -0.00027 -0.00480 -0.00477 0.00000 75 4YY 0.00035 -0.00114 0.00067 0.00225 0.00000 76 4ZZ -0.00023 0.00091 -0.00252 0.00071 0.00000 77 4XY 0.00119 -0.00278 0.00039 -0.00397 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00085 79 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00104 80 8 H 1S -0.00362 0.01148 -0.03021 0.02500 0.00000 81 2S -0.00272 0.01116 -0.05152 0.05938 0.00000 82 9 H 1S 0.01485 -0.03175 0.04024 0.01991 0.00000 83 2S 0.01829 -0.03844 0.06455 0.02515 0.00000 21 22 23 24 25 21 3S 0.72533 22 3PX 0.05697 0.14536 23 3PY -0.13587 -0.04468 0.26883 24 3PZ -0.00001 0.00001 0.00000 0.43289 25 4XX 0.00226 -0.00555 -0.00270 0.00000 0.00096 26 4YY -0.01660 -0.00187 0.02586 0.00000 -0.00040 27 4ZZ -0.01074 0.00097 -0.00438 0.00000 0.00010 28 4XY 0.00678 0.01296 -0.00625 0.00000 -0.00028 29 4XZ 0.00000 0.00000 0.00000 -0.00858 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.02271 0.00000 31 3 C 1S 0.01994 -0.01029 -0.03533 0.00000 -0.00057 32 2S -0.05221 0.02241 0.07567 0.00000 0.00020 33 2PX -0.04084 -0.05452 -0.11876 0.00000 0.01066 34 2PY -0.03672 -0.08177 -0.13502 0.00000 0.00126 35 2PZ 0.00000 0.00000 0.00000 -0.02378 0.00000 36 3S -0.13232 0.00479 0.05627 0.00000 0.00116 37 3PX 0.01286 -0.01849 -0.04020 0.00000 0.00394 38 3PY 0.00497 -0.03807 -0.00946 0.00000 0.00029 39 3PZ 0.00000 0.00000 0.00000 0.04758 0.00000 40 4XX -0.00704 -0.00770 0.00760 0.00000 0.00008 41 4YY 0.02316 0.01192 -0.00255 0.00000 -0.00079 42 4ZZ -0.00948 -0.00576 -0.00576 0.00000 0.00073 43 4XY 0.01170 0.00321 0.01825 0.00000 -0.00003 44 4XZ 0.00000 0.00000 0.00000 -0.02146 0.00000 45 4YZ 0.00000 0.00000 0.00000 -0.01693 0.00000 46 4 C 1S -0.00275 -0.00531 0.01462 0.00000 0.00078 47 2S -0.00112 0.01027 -0.03916 0.00000 -0.00054 48 2PX -0.06595 -0.00698 -0.02546 0.00000 0.00238 49 2PY -0.02842 -0.03673 0.03251 0.00000 0.00200 50 2PZ 0.00000 0.00000 0.00000 -0.15001 0.00000 51 3S 0.08049 0.00723 -0.07871 0.00000 -0.00017 52 3PX -0.01688 -0.01941 0.02642 -0.00001 0.00169 53 3PY -0.03658 -0.01068 0.03703 0.00000 0.00089 54 3PZ 0.00000 0.00000 0.00000 -0.13078 0.00000 55 4XX -0.00376 0.00072 -0.00159 0.00000 -0.00009 56 4YY 0.00339 -0.00239 0.00475 0.00000 0.00020 57 4ZZ 0.00136 0.00002 0.00036 0.00000 -0.00002 58 4XY -0.00131 0.00589 -0.00351 0.00000 0.00042 59 4XZ 0.00000 0.00000 0.00000 0.00497 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00233 0.00000 61 5 H 1S -0.04351 -0.02026 -0.00850 -0.06573 0.00389 62 2S -0.01535 -0.02029 -0.01983 -0.12754 0.00295 63 6 H 1S -0.04352 -0.02026 -0.00851 0.06573 0.00389 64 2S -0.01536 -0.02029 -0.01984 0.12754 0.00295 65 7 O 1S -0.01252 -0.01170 0.00431 0.00000 0.00018 66 2S 0.02576 0.02379 -0.01146 0.00000 -0.00027 67 2PX 0.08024 -0.00097 0.01166 0.00000 -0.00480 68 2PY 0.05999 -0.00487 0.10482 0.00000 0.00477 69 2PZ 0.00000 0.00000 0.00000 0.04794 0.00000 70 3S 0.07936 0.06238 -0.03021 0.00001 -0.00070 71 3PX 0.06240 0.00299 0.00826 0.00000 -0.00246 72 3PY 0.03023 -0.00823 0.07911 0.00000 0.00276 73 3PZ 0.00000 0.00000 0.00000 0.04789 0.00000 74 4XX -0.00070 -0.00246 -0.00276 0.00000 0.00035 75 4YY -0.00513 -0.00011 0.00015 0.00000 -0.00042 76 4ZZ 0.00091 -0.00157 0.00068 0.00000 0.00014 77 4XY -0.00429 0.00026 -0.00308 0.00000 0.00002 78 4XZ 0.00000 0.00000 0.00000 0.00097 0.00000 79 4YZ 0.00000 0.00000 0.00000 -0.00034 0.00000 80 8 H 1S 0.01334 -0.01928 0.01788 0.00000 -0.00098 81 2S 0.00207 -0.03118 0.03979 0.00000 -0.00082 82 9 H 1S -0.07190 0.02081 0.01215 0.00000 0.00659 83 2S -0.07531 0.03179 0.01257 0.00000 0.00289 26 27 28 29 30 26 4YY 0.00297 27 4ZZ -0.00028 0.00056 28 4XY -0.00033 0.00022 0.00166 29 4XZ 0.00000 0.00000 0.00000 0.00057 30 4YZ 0.00000 0.00000 0.00000 -0.00051 0.00149 31 3 C 1S -0.00725 0.00159 -0.00467 0.00000 0.00000 32 2S 0.01336 -0.00246 0.00880 0.00000 0.00000 33 2PX -0.01607 0.00377 -0.00159 0.00000 0.00000 34 2PY -0.01102 0.00270 -0.00561 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00772 0.00749 36 3S 0.00978 0.00019 0.00630 0.00000 0.00000 37 3PX -0.00521 0.00046 -0.00043 0.00000 0.00000 38 3PY -0.00123 -0.00020 -0.00323 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00185 0.00528 40 4XX 0.00093 -0.00021 -0.00086 0.00000 0.00000 41 4YY -0.00026 -0.00025 0.00082 0.00000 0.00000 42 4ZZ -0.00083 0.00033 -0.00027 0.00000 0.00000 43 4XY 0.00135 -0.00057 0.00008 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00087 -0.00066 45 4YZ 0.00000 0.00000 0.00000 0.00042 -0.00098 46 4 C 1S 0.00136 0.00107 0.00137 0.00000 0.00000 47 2S -0.00256 -0.00121 -0.00312 0.00000 0.00000 48 2PX 0.00054 0.00092 -0.00186 0.00000 0.00000 49 2PY 0.00242 0.00444 0.00727 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 -0.00713 -0.00187 51 3S -0.00726 -0.00099 -0.00107 0.00000 0.00000 52 3PX 0.00218 -0.00052 -0.00207 0.00000 0.00000 53 3PY 0.00266 0.00101 0.00112 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 -0.00397 -0.00302 55 4XX 0.00028 0.00026 0.00058 0.00000 0.00000 56 4YY 0.00009 -0.00027 -0.00051 0.00000 0.00000 57 4ZZ -0.00007 0.00007 0.00019 0.00000 0.00000 58 4XY -0.00053 0.00023 0.00052 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 -0.00003 0.00020 60 4YZ 0.00000 0.00000 0.00000 0.00045 -0.00023 61 5 H 1S -0.00025 0.00040 0.00145 0.00473 0.00111 62 2S -0.00255 0.00056 -0.00058 0.00498 -0.00241 63 6 H 1S -0.00025 0.00041 0.00145 -0.00473 -0.00111 64 2S -0.00255 0.00056 -0.00058 -0.00498 0.00241 65 7 O 1S 0.00035 -0.00023 -0.00119 0.00000 0.00000 66 2S -0.00114 0.00091 0.00278 0.00000 0.00000 67 2PX 0.00067 -0.00252 -0.00039 0.00000 0.00000 68 2PY -0.00225 -0.00071 -0.00397 0.00000 0.00000 69 2PZ 0.00000 0.00000 0.00000 0.00085 0.00104 70 3S -0.00513 0.00091 0.00429 0.00000 0.00000 71 3PX -0.00011 -0.00158 -0.00026 0.00000 0.00000 72 3PY -0.00015 -0.00069 -0.00308 0.00000 0.00000 73 3PZ 0.00000 0.00000 0.00000 0.00097 0.00034 74 4XX -0.00042 0.00014 -0.00002 0.00000 0.00000 75 4YY 0.00088 -0.00015 0.00017 0.00000 0.00000 76 4ZZ -0.00015 0.00005 -0.00004 0.00000 0.00000 77 4XY -0.00017 0.00004 -0.00037 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00034 0.00004 79 4YZ 0.00000 0.00000 0.00000 -0.00004 -0.00019 80 8 H 1S 0.00118 0.00043 0.00134 0.00000 0.00000 81 2S 0.00344 0.00006 0.00026 0.00000 0.00000 82 9 H 1S 0.00037 0.00105 0.00475 0.00000 0.00000 83 2S 0.00189 0.00181 0.00598 0.00000 0.00000 31 32 33 34 35 31 3 C 1S 2.04964 32 2S -0.06519 0.34333 33 2PX -0.02151 0.03671 0.38187 34 2PY 0.00000 0.00000 -0.00002 0.29191 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.47093 36 3S -0.14887 0.25884 0.07300 -0.00002 0.00000 37 3PX -0.01591 0.03159 0.13598 0.00000 0.00000 38 3PY 0.00000 -0.00001 0.00000 0.07080 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.15934 40 4XX -0.01723 -0.00085 -0.00484 0.00000 0.00000 41 4YY -0.01311 -0.01014 -0.02271 0.00001 0.00000 42 4ZZ -0.01829 0.00086 0.02445 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 -0.02897 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.02717 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S -0.00335 0.00808 -0.01516 0.00240 0.00000 47 2S 0.00693 -0.01999 0.03650 -0.00488 0.00000 48 2PX 0.00844 -0.02063 0.03583 -0.04934 0.00000 49 2PY -0.00849 0.02910 -0.02132 -0.01998 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 -0.01955 51 3S 0.00798 -0.01715 0.06434 0.01712 0.00000 52 3PX 0.00476 -0.00503 0.02196 -0.04016 0.00000 53 3PY -0.00532 0.00998 0.00617 -0.03057 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 -0.01311 55 4XX -0.00102 0.00323 -0.01003 0.00300 0.00000 56 4YY 0.00099 -0.00234 0.00431 -0.00342 0.00000 57 4ZZ -0.00061 0.00095 -0.00041 0.00155 0.00000 58 4XY 0.00235 -0.00546 0.00841 -0.01181 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00005 60 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00059 61 5 H 1S -0.05985 0.12376 0.14157 -0.00002 0.23946 62 2S -0.01158 0.03428 0.09992 -0.00001 0.20929 63 6 H 1S -0.05985 0.12376 0.14158 -0.00002 -0.23945 64 2S -0.01159 0.03428 0.09993 -0.00001 -0.20928 65 7 O 1S 0.00338 -0.00166 0.02125 -0.02733 0.00000 66 2S -0.00591 0.00170 -0.05098 0.06527 0.00000 67 2PX -0.03516 0.07163 -0.10947 0.18505 0.00000 68 2PY 0.05912 -0.13032 0.20156 -0.22074 0.00000 69 2PZ 0.00000 0.00000 0.00000 0.00000 0.00094 70 3S 0.01993 -0.05221 -0.04082 0.03673 0.00000 71 3PX -0.01029 0.02241 -0.05449 0.08176 0.00000 72 3PY 0.03534 -0.07569 0.11876 -0.13504 0.00000 73 3PZ 0.00000 0.00000 0.00000 0.00000 -0.02377 74 4XX -0.00057 0.00020 0.01066 -0.00126 0.00000 75 4YY -0.00725 0.01336 -0.01607 0.01102 0.00000 76 4ZZ 0.00159 -0.00246 0.00377 -0.00270 0.00000 77 4XY 0.00467 -0.00880 0.00158 -0.00561 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00772 79 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00749 80 8 H 1S -0.00796 0.02156 -0.02967 0.02999 0.00000 81 2S -0.00840 0.02555 -0.04924 0.03154 0.00000 82 9 H 1S -0.00796 0.02156 -0.02968 -0.02999 0.00000 83 2S -0.00840 0.02555 -0.04925 -0.03155 0.00000 36 37 38 39 40 36 3S 0.22855 37 3PX 0.03128 0.05293 38 3PY -0.00001 0.00000 0.02554 39 3PZ 0.00000 0.00000 0.00000 0.06686 40 4XX -0.00019 -0.00132 0.00000 0.00000 0.00146 41 4YY -0.01287 -0.00766 0.00000 0.00000 -0.00083 42 4ZZ 0.00598 0.00814 0.00000 0.00000 0.00009 43 4XY 0.00000 0.00000 -0.00483 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00454 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.01117 -0.01096 0.00163 0.00000 -0.00151 47 2S -0.01417 0.01846 -0.00508 0.00000 0.00384 48 2PX -0.03347 0.02318 -0.04528 0.00000 0.01231 49 2PY 0.04306 -0.01787 -0.00144 0.00000 0.00204 50 2PZ 0.00000 0.00000 0.00000 -0.02504 0.00000 51 3S -0.00422 0.02424 0.00674 0.00000 0.00010 52 3PX -0.00243 0.00862 -0.01218 0.00000 0.00350 53 3PY 0.01396 0.00003 -0.00441 0.00000 0.00028 54 3PZ 0.00000 0.00000 0.00000 -0.02233 0.00000 55 4XX 0.00043 -0.00301 -0.00167 0.00000 0.00078 56 4YY -0.00134 0.00149 0.00106 0.00000 -0.00032 57 4ZZ 0.00133 -0.00067 0.00095 0.00000 -0.00045 58 4XY -0.00581 0.00355 -0.00567 0.00000 -0.00012 59 4XZ 0.00000 0.00000 0.00000 0.00324 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00188 0.00000 61 5 H 1S 0.11169 0.05638 -0.00001 0.06855 -0.00035 62 2S 0.03605 0.03785 0.00000 0.04359 -0.00008 63 6 H 1S 0.11169 0.05639 -0.00001 -0.06855 -0.00035 64 2S 0.03605 0.03785 0.00000 -0.04359 -0.00008 65 7 O 1S 0.02934 -0.00297 -0.00264 0.00000 0.00105 66 2S -0.07508 0.00726 0.00254 0.00000 -0.00161 67 2PX 0.03756 -0.03798 0.07735 0.00000 -0.01368 68 2PY -0.09588 0.06805 -0.02018 0.00000 -0.01217 69 2PZ 0.00000 0.00000 0.00000 0.07508 0.00000 70 3S -0.13232 0.01286 -0.00497 0.00000 -0.00704 71 3PX 0.00479 -0.01847 0.03808 0.00000 -0.00770 72 3PY -0.05627 0.04018 -0.00946 0.00000 -0.00760 73 3PZ 0.00000 0.00000 0.00000 0.04759 0.00000 74 4XX 0.00116 0.00395 -0.00029 0.00000 0.00008 75 4YY 0.00978 -0.00521 0.00123 0.00000 0.00093 76 4ZZ 0.00019 0.00046 0.00020 0.00000 -0.00021 77 4XY -0.00630 0.00042 -0.00323 0.00000 0.00086 78 4XZ 0.00000 0.00000 0.00000 0.00185 0.00000 79 4YZ 0.00000 0.00000 0.00000 -0.00528 0.00000 80 8 H 1S 0.03217 -0.01671 0.02384 0.00000 -0.00181 81 2S 0.03194 -0.02357 0.02401 0.00000 -0.00064 82 9 H 1S 0.03217 -0.01672 -0.02385 0.00000 -0.00181 83 2S 0.03194 -0.02358 -0.02401 0.00000 -0.00064 41 42 43 44 45 41 4YY 0.00339 42 4ZZ -0.00176 0.00188 43 4XY 0.00000 0.00000 0.00354 44 4XZ 0.00000 0.00000 0.00000 0.00332 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00149 46 4 C 1S 0.00233 -0.00108 0.00084 0.00000 0.00000 47 2S -0.00507 0.00231 -0.00188 0.00000 0.00000 48 2PX -0.01138 0.00337 -0.00374 0.00000 0.00000 49 2PY -0.00509 0.00222 0.00173 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00035 0.00679 51 3S -0.00420 0.00396 -0.00101 0.00000 0.00000 52 3PX -0.00487 0.00211 0.00381 0.00000 0.00000 53 3PY -0.00181 0.00123 0.00305 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00240 0.00509 55 4XX -0.00008 -0.00048 -0.00103 0.00000 0.00000 56 4YY 0.00009 0.00019 0.00086 0.00000 0.00000 57 4ZZ 0.00034 -0.00004 0.00010 0.00000 0.00000 58 4XY 0.00000 0.00040 0.00038 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 -0.00121 0.00080 60 4YZ 0.00000 0.00000 0.00000 -0.00056 0.00056 61 5 H 1S -0.01225 0.00920 0.00000 0.01834 0.00000 62 2S -0.00752 0.00645 0.00000 0.02184 0.00000 63 6 H 1S -0.01225 0.00920 0.00000 -0.01834 0.00000 64 2S -0.00752 0.00645 0.00000 -0.02184 0.00000 65 7 O 1S -0.00621 0.00360 0.00584 0.00000 0.00000 66 2S 0.01489 -0.00790 -0.01392 0.00000 0.00000 67 2PX 0.02059 -0.01075 -0.00949 0.00000 0.00000 68 2PY 0.00354 0.01002 0.02879 0.00000 0.00000 69 2PZ 0.00000 0.00000 0.00000 -0.02767 0.02412 70 3S 0.02316 -0.00948 -0.01170 0.00000 0.00000 71 3PX 0.01193 -0.00576 -0.00320 0.00000 0.00000 72 3PY 0.00255 0.00576 0.01825 0.00000 0.00000 73 3PZ 0.00000 0.00000 0.00000 -0.02146 0.01693 74 4XX -0.00079 0.00073 0.00003 0.00000 0.00000 75 4YY -0.00026 -0.00083 -0.00135 0.00000 0.00000 76 4ZZ -0.00025 0.00034 0.00057 0.00000 0.00000 77 4XY -0.00082 0.00027 0.00008 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00087 -0.00042 79 4YZ 0.00000 0.00000 0.00000 0.00066 -0.00098 80 8 H 1S 0.00067 -0.00069 0.00046 0.00000 0.00000 81 2S 0.00085 -0.00180 0.00077 0.00000 0.00000 82 9 H 1S 0.00067 -0.00069 -0.00045 0.00000 0.00000 83 2S 0.00085 -0.00180 -0.00077 0.00000 0.00000 46 47 48 49 50 46 4 C 1S 2.05160 47 2S -0.06541 0.33366 48 2PX 0.01823 -0.03015 0.34317 49 2PY 0.00922 -0.01672 -0.04570 0.43229 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.39662 51 3S -0.14245 0.24437 -0.07550 -0.00021 0.00000 52 3PX 0.02341 -0.04643 0.08175 -0.01510 0.00000 53 3PY 0.00300 0.00068 -0.01633 0.10156 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.26482 55 4XX -0.01794 -0.00068 0.01495 0.02060 0.00000 56 4YY -0.01933 0.00147 -0.01026 -0.00860 0.00000 57 4ZZ -0.01087 -0.01801 -0.00301 -0.00142 0.00000 58 4XY 0.00388 -0.00792 0.02067 -0.00396 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00108 60 4YZ 0.00000 0.00000 0.00000 0.00000 -0.01494 61 5 H 1S -0.00407 0.00939 0.01752 0.00644 0.00534 62 2S -0.00420 0.01020 0.02230 -0.00119 0.03148 63 6 H 1S -0.00407 0.00939 0.01752 0.00644 -0.00534 64 2S -0.00420 0.01020 0.02230 -0.00119 -0.03148 65 7 O 1S 0.00626 -0.00688 -0.03615 -0.00987 0.00000 66 2S -0.00901 0.00847 0.08373 0.03398 0.00000 67 2PX 0.06658 -0.14033 -0.30581 -0.13838 0.00000 68 2PY 0.02666 -0.05783 -0.12389 -0.04329 0.00000 69 2PZ 0.00000 0.00000 0.00000 0.00000 0.05843 70 3S -0.00073 -0.01556 0.06845 -0.03390 -0.00001 71 3PX 0.03499 -0.07082 -0.16325 -0.07395 0.00000 72 3PY 0.02256 -0.04505 -0.08704 -0.03092 0.00000 73 3PZ 0.00000 0.00000 0.00000 0.00000 0.00438 74 4XX -0.00576 0.00963 0.00054 0.00938 0.00000 75 4YY -0.00053 0.00115 0.00680 0.00070 0.00000 76 4ZZ 0.00347 -0.00494 -0.00453 0.00299 0.00000 77 4XY -0.00601 0.01132 0.01674 -0.00400 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 -0.01096 79 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00709 80 8 H 1S -0.06804 0.13472 -0.18521 0.18492 0.00000 81 2S -0.01815 0.04269 -0.14337 0.15502 0.00000 82 9 H 1S 0.01722 -0.03805 0.00461 0.04674 0.00000 83 2S 0.01903 -0.03982 0.02301 0.07949 0.00000 51 52 53 54 55 51 3S 0.22209 52 3PX -0.04494 0.03434 53 3PY -0.00728 -0.00169 0.03244 54 3PZ 0.00000 0.00000 0.00000 0.17979 55 4XX -0.00318 0.00093 0.00365 0.00000 0.00269 56 4YY 0.00283 -0.00079 -0.00060 0.00000 -0.00120 57 4ZZ -0.01095 0.00144 -0.00083 0.00000 -0.00025 58 4XY -0.01101 0.00547 0.00063 0.00000 0.00057 59 4XZ 0.00000 0.00000 0.00000 -0.00045 0.00000 60 4YZ 0.00000 0.00000 0.00000 -0.01021 0.00000 61 5 H 1S 0.01675 0.00972 0.00626 0.00901 -0.00166 62 2S 0.01454 0.00936 0.00262 0.03273 -0.00151 63 6 H 1S 0.01675 0.00972 0.00626 -0.00901 -0.00166 64 2S 0.01454 0.00935 0.00262 -0.03272 -0.00151 65 7 O 1S 0.02879 0.00759 -0.01343 0.00000 -0.00614 66 2S -0.07824 -0.02236 0.02920 0.00000 0.01483 67 2PX -0.07015 -0.07136 -0.03788 0.00000 -0.01795 68 2PY -0.05001 0.01596 0.04480 0.00000 -0.02289 69 2PZ 0.00000 0.00000 0.00000 0.01408 0.00000 70 3S -0.10505 -0.02688 0.02196 -0.00001 0.00995 71 3PX -0.03515 -0.03707 -0.01804 0.00000 -0.01015 72 3PY -0.03979 0.00951 0.02847 0.00000 -0.01499 73 3PZ 0.00000 0.00000 0.00000 -0.01491 0.00000 74 4XX 0.00775 -0.00072 0.00294 0.00000 0.00033 75 4YY 0.00066 -0.00022 -0.00288 0.00000 0.00126 76 4ZZ -0.00130 0.00078 0.00071 0.00000 -0.00049 77 4XY 0.00677 0.00321 -0.00145 0.00000 0.00056 78 4XZ 0.00000 0.00000 0.00000 -0.00684 0.00000 79 4YZ 0.00000 0.00000 0.00000 -0.00371 0.00000 80 8 H 1S 0.13010 -0.06114 0.04483 0.00000 0.00212 81 2S 0.05378 -0.03809 0.03591 0.00000 0.00203 82 9 H 1S -0.05943 0.00609 0.01983 0.00000 0.00412 83 2S -0.05457 0.00554 0.02220 0.00000 0.00734 56 57 58 59 60 56 4YY 0.00111 57 4ZZ 0.00023 0.00119 58 4XY -0.00035 0.00011 0.00272 59 4XZ 0.00000 0.00000 0.00000 0.00126 60 4YZ 0.00000 0.00000 0.00000 0.00073 0.00117 61 5 H 1S 0.00039 -0.00022 0.00092 -0.00318 -0.00219 62 2S 0.00059 -0.00043 0.00198 -0.00687 -0.00469 63 6 H 1S 0.00039 -0.00022 0.00092 0.00318 0.00219 64 2S 0.00059 -0.00043 0.00198 0.00686 0.00469 65 7 O 1S 0.00203 0.00227 -0.00692 0.00000 0.00000 66 2S -0.00460 -0.00461 0.01579 0.00000 0.00000 67 2PX 0.00924 0.01221 -0.01899 0.00000 0.00000 68 2PY 0.01703 0.00439 0.01406 0.00000 0.00000 69 2PZ 0.00000 0.00000 0.00000 0.03206 0.01874 70 3S -0.00162 -0.00299 0.02234 0.00000 0.00000 71 3PX 0.00555 0.00622 -0.00895 0.00000 0.00000 72 3PY 0.01115 0.00326 0.00805 0.00000 0.00000 73 3PZ 0.00000 0.00000 0.00000 0.02310 0.01512 74 4XX -0.00001 -0.00056 0.00011 0.00000 0.00000 75 4YY -0.00094 -0.00015 -0.00110 0.00000 0.00000 76 4ZZ 0.00022 0.00036 -0.00018 0.00000 0.00000 77 4XY -0.00037 -0.00077 0.00068 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 -0.00048 0.00013 79 4YZ 0.00000 0.00000 0.00000 -0.00126 -0.00051 80 8 H 1S 0.00173 -0.00585 -0.01630 0.00000 0.00000 81 2S 0.00090 -0.00145 -0.01328 0.00000 0.00000 82 9 H 1S -0.00020 0.00083 0.00775 0.00000 0.00000 83 2S -0.00317 0.00076 0.00603 0.00000 0.00000 61 62 63 64 65 61 5 H 1S 0.22389 62 2S 0.17888 0.17952 63 6 H 1S -0.04369 -0.08640 0.22389 64 2S -0.08640 -0.12103 0.17888 0.17951 65 7 O 1S 0.00968 0.00418 0.00968 0.00418 2.07541 66 2S -0.02276 -0.00998 -0.02276 -0.00998 -0.17825 67 2PX -0.02968 -0.03762 -0.02968 -0.03762 -0.01300 68 2PY 0.01464 0.03414 0.01463 0.03414 -0.04039 69 2PZ -0.07197 -0.15661 0.07197 0.15661 0.00000 70 3S -0.04351 -0.01536 -0.04351 -0.01535 -0.24137 71 3PX -0.02026 -0.02029 -0.02026 -0.02029 -0.01161 72 3PY 0.00850 0.01983 0.00850 0.01983 -0.02655 73 3PZ -0.06574 -0.12757 0.06574 0.12756 0.00000 74 4XX 0.00389 0.00295 0.00389 0.00295 -0.01796 75 4YY -0.00025 -0.00255 -0.00025 -0.00255 -0.01291 76 4ZZ 0.00041 0.00056 0.00040 0.00056 -0.01143 77 4XY -0.00145 0.00058 -0.00145 0.00058 0.00209 78 4XZ 0.00473 0.00498 -0.00473 -0.00498 0.00000 79 4YZ -0.00111 0.00241 0.00111 -0.00241 0.00000 80 8 H 1S -0.00414 -0.00979 -0.00414 -0.00979 0.01485 81 2S -0.00845 -0.01306 -0.00846 -0.01306 0.01829 82 9 H 1S -0.00413 -0.00979 -0.00414 -0.00979 -0.00362 83 2S -0.00845 -0.01306 -0.00846 -0.01306 -0.00272 66 67 68 69 70 66 2S 0.50624 67 2PX 0.02492 0.53785 68 2PY 0.07794 0.04223 0.65997 69 2PZ 0.00000 0.00000 0.00000 0.83130 70 3S 0.58637 0.07352 0.21059 0.00000 0.72530 71 3PX 0.02272 0.27719 0.05502 0.00000 0.05695 72 3PY 0.05216 0.04638 0.42006 0.00000 0.13588 73 3PZ 0.00000 0.00000 0.00000 0.59635 0.00000 74 4XX 0.00325 -0.01121 0.00513 0.00000 0.00227 75 4YY -0.00768 0.00063 -0.04129 0.00000 -0.01660 76 4ZZ -0.01063 0.00155 0.00691 0.00000 -0.01074 77 4XY -0.00463 -0.02487 -0.00831 0.00000 -0.00678 78 4XZ 0.00000 0.00000 0.00000 -0.01275 0.00000 79 4YZ 0.00000 0.00000 0.00000 -0.03290 0.00000 80 8 H 1S -0.03174 0.04024 -0.01992 0.00000 -0.07191 81 2S -0.03843 0.06454 -0.02515 0.00000 -0.07530 82 9 H 1S 0.01148 -0.03021 -0.02500 0.00000 0.01335 83 2S 0.01115 -0.05154 -0.05937 0.00000 0.00207 71 72 73 74 75 71 3PX 0.14537 72 3PY 0.04472 0.26881 73 3PZ 0.00000 0.00000 0.43289 74 4XX -0.00555 0.00270 0.00000 0.00096 75 4YY -0.00188 -0.02585 0.00000 -0.00040 0.00297 76 4ZZ 0.00097 0.00438 0.00000 0.00010 -0.00028 77 4XY -0.01296 -0.00625 0.00000 0.00028 0.00033 78 4XZ 0.00000 0.00000 -0.00858 0.00000 0.00000 79 4YZ 0.00000 0.00000 -0.02271 0.00000 0.00000 80 8 H 1S 0.02081 -0.01215 0.00000 0.00658 0.00037 81 2S 0.03179 -0.01257 0.00000 0.00289 0.00189 82 9 H 1S -0.01929 -0.01787 0.00000 -0.00098 0.00118 83 2S -0.03119 -0.03978 0.00000 -0.00082 0.00344 76 77 78 79 80 76 4ZZ 0.00056 77 4XY -0.00022 0.00166 78 4XZ 0.00000 0.00000 0.00057 79 4YZ 0.00000 0.00000 0.00051 0.00149 80 8 H 1S 0.00105 -0.00475 0.00000 0.00000 0.21350 81 2S 0.00181 -0.00598 0.00000 0.00000 0.14950 82 9 H 1S 0.00043 -0.00134 0.00000 0.00000 -0.00660 83 2S 0.00006 -0.00026 0.00000 0.00000 0.00063 81 82 83 81 2S 0.11903 82 9 H 1S 0.00063 0.21350 83 2S 0.00742 0.14951 0.11904 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05160 2 2S -0.01433 0.33366 3 2PX 0.00000 0.00000 0.34321 4 2PY 0.00000 0.00000 0.00000 0.43229 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.39659 6 3S -0.02625 0.19849 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.04658 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.05787 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.15087 10 4XX -0.00142 -0.00048 0.00000 0.00000 0.00000 11 4YY -0.00153 0.00104 0.00000 0.00000 0.00000 12 4ZZ -0.00086 -0.01279 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 O 1S 0.00000 -0.00006 -0.00074 -0.00008 0.00000 17 2S -0.00002 0.00084 0.01348 0.00208 0.00000 18 2PX -0.00037 0.01730 0.05221 0.01151 0.00000 19 2PY -0.00006 0.00271 0.01031 -0.00072 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00282 21 3S -0.00003 -0.00437 0.01816 -0.00342 0.00000 22 3PX -0.00370 0.03299 0.04231 0.01314 0.00000 23 3PY -0.00091 0.00797 0.01546 -0.00436 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00092 25 4XX -0.00021 0.00270 0.00017 0.00175 0.00000 26 4YY 0.00000 0.00013 0.00118 0.00000 0.00000 27 4ZZ 0.00000 -0.00040 -0.00054 0.00014 0.00000 28 4XY -0.00014 0.00148 0.00313 0.00024 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00168 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00041 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00020 -0.00040 -0.00018 0.00000 33 2PX 0.00000 -0.00071 -0.00127 -0.00026 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 0.00011 -0.00119 -0.00300 -0.00120 0.00000 37 3PX 0.00035 -0.00389 -0.00410 -0.00128 0.00000 38 3PY 0.00002 -0.00033 -0.00325 -0.00005 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00135 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 C 1S 0.00000 -0.00094 0.00000 -0.00407 0.00000 47 2S -0.00094 0.01759 0.00000 0.05247 0.00000 48 2PX 0.00000 0.00000 0.00544 0.00000 0.00000 49 2PY -0.00407 0.05247 0.00000 0.10579 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.04069 51 3S -0.00049 0.01100 0.00000 0.03640 0.00000 52 3PX 0.00000 0.00000 0.00835 0.00000 0.00000 53 3PY -0.00115 0.01462 0.00000 0.01180 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.05414 55 4XX 0.00001 -0.00108 0.00000 -0.00244 0.00000 56 4YY -0.00031 0.00349 0.00000 0.00272 0.00000 57 4ZZ 0.00000 -0.00044 0.00000 -0.00100 0.00000 58 4XY 0.00000 0.00000 0.00185 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00385 61 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S -0.00001 0.00016 0.00046 0.00001 0.00021 63 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S -0.00001 0.00016 0.00046 0.00001 0.00021 65 7 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 -0.00003 -0.00007 -0.00009 0.00000 67 2PX 0.00000 -0.00004 0.00005 -0.00031 0.00000 68 2PY 0.00000 -0.00020 -0.00015 -0.00034 0.00000 69 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00014 70 3S -0.00001 -0.00005 -0.00229 0.00138 0.00000 71 3PX 0.00003 -0.00069 0.00023 -0.00311 0.00000 72 3PY 0.00013 -0.00371 -0.00215 -0.00297 0.00000 73 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00409 74 4XX 0.00000 0.00000 0.00002 -0.00003 0.00000 75 4YY 0.00000 -0.00004 0.00001 -0.00006 0.00000 76 4ZZ 0.00000 0.00000 0.00000 -0.00002 0.00000 77 4XY 0.00000 0.00005 0.00003 0.00019 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00003 79 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 80 8 H 1S 0.00000 -0.00021 -0.00002 -0.00054 0.00000 81 2S 0.00023 -0.00379 -0.00084 -0.00753 0.00000 82 9 H 1S -0.00234 0.03787 0.05140 0.04714 0.00000 83 2S -0.00170 0.02055 0.02808 0.02789 0.00000 6 7 8 9 10 6 3S 0.22208 7 3PX 0.00000 0.03435 8 3PY 0.00000 0.00000 0.03244 9 3PZ 0.00000 0.00000 0.00000 0.17976 10 4XX -0.00200 0.00000 0.00000 0.00000 0.00269 11 4YY 0.00178 0.00000 0.00000 0.00000 -0.00040 12 4ZZ -0.00690 0.00000 0.00000 0.00000 -0.00008 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 O 1S 0.00111 0.00058 -0.00039 0.00000 -0.00013 17 2S -0.01788 -0.00875 0.00434 0.00000 0.00290 18 2PX 0.00868 0.00665 0.00311 0.00000 0.00395 19 2PY 0.00235 -0.00131 0.00411 0.00000 0.00280 20 2PZ 0.00000 0.00000 0.00000 0.00173 0.00000 21 3S -0.04938 -0.01567 0.00486 0.00000 0.00315 22 3PX 0.01619 0.00420 0.00391 0.00000 0.00385 23 3PY 0.00696 -0.00206 0.01068 0.00000 0.00344 24 3PZ 0.00000 0.00000 0.00000 -0.00681 0.00000 25 4XX 0.00253 -0.00027 0.00061 0.00000 0.00011 26 4YY 0.00017 -0.00009 -0.00028 0.00000 0.00026 27 4ZZ -0.00031 0.00032 0.00011 0.00000 -0.00006 28 4XY 0.00038 0.00012 0.00016 0.00000 0.00014 29 4XZ 0.00000 0.00000 0.00000 0.00100 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00021 0.00000 31 3 C 1S 0.00008 0.00015 0.00005 0.00000 0.00000 32 2S -0.00144 -0.00106 -0.00065 0.00000 0.00006 33 2PX -0.00576 -0.00389 0.00044 0.00000 0.00037 34 2PY 0.00048 -0.00288 -0.00097 0.00000 0.00004 35 2PZ 0.00000 0.00000 0.00000 -0.00071 0.00000 36 3S -0.00093 -0.00089 -0.00159 0.00000 0.00004 37 3PX -0.00888 -0.00334 0.00001 0.00000 0.00066 38 3PY 0.00077 -0.00230 -0.00071 0.00000 -0.00014 39 3PZ 0.00000 0.00000 0.00000 -0.00493 0.00000 40 4XX 0.00001 0.00077 -0.00002 0.00000 0.00003 41 4YY -0.00024 -0.00076 0.00005 0.00000 0.00000 42 4ZZ 0.00021 0.00030 -0.00005 0.00000 0.00000 43 4XY 0.00003 -0.00022 -0.00009 0.00000 0.00002 44 4XZ 0.00000 0.00000 0.00000 -0.00012 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00008 0.00000 46 4 C 1S -0.00049 0.00000 -0.00115 0.00000 0.00001 47 2S 0.01100 0.00000 0.01462 0.00000 -0.00108 48 2PX 0.00000 0.00835 0.00000 0.00000 0.00000 49 2PY 0.03640 0.00000 0.01180 0.00000 -0.00244 50 2PZ 0.00000 0.00000 0.00000 0.05414 0.00000 51 3S -0.01315 0.00000 0.00567 0.00000 -0.00234 52 3PX 0.00000 0.00279 0.00000 0.00000 0.00000 53 3PY 0.00567 0.00000 0.00037 0.00000 -0.00188 54 3PZ 0.00000 0.00000 0.00000 0.08514 0.00000 55 4XX -0.00234 0.00000 -0.00188 0.00000 0.00006 56 4YY 0.00277 0.00000 0.00088 0.00000 0.00000 57 4ZZ -0.00053 0.00000 -0.00049 0.00000 0.00001 58 4XY 0.00000 0.00039 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00229 0.00000 61 5 H 1S 0.00015 0.00030 -0.00005 0.00009 0.00000 62 2S 0.00105 0.00142 -0.00010 0.00162 -0.00003 63 6 H 1S 0.00015 0.00030 -0.00005 0.00009 0.00000 64 2S 0.00105 0.00142 -0.00010 0.00162 -0.00003 65 7 O 1S -0.00013 0.00000 -0.00015 0.00000 0.00000 66 2S 0.00209 0.00034 0.00190 0.00000 0.00000 67 2PX -0.00023 0.00060 -0.00085 0.00000 0.00000 68 2PY -0.00424 0.00255 -0.00340 0.00000 0.00000 69 2PZ 0.00000 0.00000 0.00000 -0.00372 0.00000 70 3S 0.01210 -0.00315 0.00957 0.00000 -0.00013 71 3PX -0.00107 0.00070 -0.00274 0.00000 -0.00003 72 3PY -0.01627 0.00677 -0.00791 0.00000 -0.00015 73 3PZ 0.00000 0.00000 0.00000 -0.01913 0.00000 74 4XX -0.00001 0.00014 -0.00015 0.00000 0.00000 75 4YY -0.00064 0.00032 -0.00041 0.00000 0.00000 76 4ZZ -0.00005 -0.00005 -0.00012 0.00000 0.00000 77 4XY 0.00005 0.00006 0.00008 0.00000 -0.00001 78 4XZ 0.00000 0.00000 0.00000 0.00013 0.00000 79 4YZ 0.00000 0.00000 0.00000 -0.00013 0.00000 80 8 H 1S -0.00376 -0.00038 -0.00322 0.00000 0.00001 81 2S -0.01301 -0.00079 -0.00827 0.00000 0.00050 82 9 H 1S 0.04966 0.02323 0.01564 0.00000 0.00065 83 2S 0.03818 0.01629 0.01411 0.00000 0.00081 11 12 13 14 15 11 4YY 0.00111 12 4ZZ 0.00008 0.00119 13 4XY 0.00000 0.00000 0.00272 14 4XZ 0.00000 0.00000 0.00000 0.00126 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00117 16 2 O 1S 0.00001 0.00000 -0.00010 0.00000 0.00000 17 2S -0.00023 -0.00012 0.00176 0.00000 0.00000 18 2PX -0.00073 -0.00046 0.00292 0.00000 0.00000 19 2PY 0.00015 -0.00006 0.00024 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00283 0.00063 21 3S -0.00031 -0.00052 0.00210 0.00000 0.00000 22 3PX -0.00206 -0.00207 0.00094 0.00000 0.00000 23 3PY -0.00062 -0.00041 0.00102 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00449 0.00112 25 4XX 0.00000 -0.00007 0.00003 0.00000 0.00000 26 4YY -0.00004 -0.00001 0.00002 0.00000 0.00000 27 4ZZ 0.00001 0.00002 -0.00001 0.00000 0.00000 28 4XY 0.00001 -0.00005 -0.00005 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00012 -0.00002 30 4YZ 0.00000 0.00000 0.00000 0.00015 -0.00001 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 0.00016 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 0.00007 0.00016 0.00000 0.00000 37 3PX -0.00023 0.00010 0.00020 0.00000 0.00000 38 3PY 0.00003 0.00004 -0.00017 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00017 -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 C 1S -0.00031 0.00000 0.00000 0.00000 0.00000 47 2S 0.00349 -0.00044 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00185 0.00000 0.00000 49 2PY 0.00272 -0.00100 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00385 51 3S 0.00277 -0.00053 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00039 0.00000 0.00000 53 3PY 0.00088 -0.00049 0.00000 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00229 55 4XX 0.00000 0.00001 0.00000 0.00000 0.00000 56 4YY -0.00007 -0.00007 0.00000 0.00000 0.00000 57 4ZZ -0.00007 0.00002 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 -0.00040 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00003 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00024 61 5 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 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S 0.00001 0.00000 -0.00001 -0.00005 0.00001 65 7 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00001 0.00000 0.00000 0.00000 0.00000 67 2PX 0.00002 0.00000 0.00004 0.00000 0.00000 68 2PY 0.00003 0.00000 0.00003 0.00000 0.00000 69 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 3S 0.00017 0.00003 0.00005 0.00000 0.00000 71 3PX 0.00023 0.00000 0.00025 0.00000 0.00000 72 3PY 0.00047 0.00002 0.00028 0.00000 0.00000 73 3PZ 0.00000 0.00000 0.00000 0.00011 -0.00007 74 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YY 0.00000 0.00000 0.00001 0.00000 0.00000 76 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 4XY 0.00001 0.00000 0.00001 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.00000 0.00000 0.00005 0.00000 0.00000 81 2S -0.00035 0.00005 0.00020 0.00000 0.00000 82 9 H 1S 0.00048 -0.00071 0.00483 0.00000 0.00000 83 2S 0.00035 -0.00052 0.00092 0.00000 0.00000 16 17 18 19 20 16 2 O 1S 2.07541 17 2S -0.04166 0.50625 18 2PX 0.00000 0.00000 0.53784 19 2PY 0.00000 0.00000 0.00000 0.65998 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.83128 21 3S -0.04038 0.44779 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.13901 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.21068 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.29908 25 4XX -0.00060 0.00178 0.00000 0.00000 0.00000 26 4YY -0.00043 -0.00420 0.00000 0.00000 0.00000 27 4ZZ -0.00038 -0.00581 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 -0.00001 -0.00009 -0.00020 0.00000 32 2S -0.00001 0.00014 0.00491 0.01228 0.00000 33 2PX -0.00022 0.00455 0.00404 0.02154 0.00000 34 2PY -0.00040 0.00800 0.01978 0.02340 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00004 36 3S 0.00105 -0.01611 0.00283 0.00992 0.00000 37 3PX 0.00014 -0.00173 -0.00114 0.00799 0.00000 38 3PY -0.00017 0.00083 0.00908 0.00093 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00865 40 4XX 0.00001 -0.00013 -0.00040 0.00140 0.00000 41 4YY -0.00008 0.00198 0.00288 -0.00042 0.00000 42 4ZZ 0.00000 -0.00017 -0.00022 -0.00028 0.00000 43 4XY -0.00009 0.00196 0.00082 0.00461 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00129 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00155 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00003 -0.00004 -0.00020 0.00000 48 2PX 0.00000 -0.00007 0.00005 -0.00015 0.00000 49 2PY 0.00000 -0.00009 -0.00031 -0.00034 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00014 51 3S -0.00013 0.00209 -0.00023 -0.00424 0.00000 52 3PX 0.00000 0.00034 0.00060 0.00255 0.00000 53 3PY -0.00015 0.00190 -0.00085 -0.00340 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00372 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00001 0.00002 0.00003 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00004 0.00003 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S 0.00000 -0.00005 -0.00009 -0.00003 -0.00013 62 2S 0.00004 -0.00071 -0.00155 -0.00111 -0.00396 63 6 H 1S 0.00000 -0.00005 -0.00009 -0.00003 -0.00013 64 2S 0.00004 -0.00071 -0.00155 -0.00111 -0.00396 65 7 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 67 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 2PY 0.00000 -0.00001 0.00000 -0.00008 0.00000 69 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 3S -0.00001 0.00035 0.00000 -0.00108 0.00000 71 3PX 0.00000 0.00000 -0.00001 0.00000 0.00000 72 3PY 0.00002 -0.00055 0.00000 -0.00603 0.00000 73 3PZ 0.00000 0.00000 0.00000 0.00000 0.00038 74 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 76 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 0.00003 0.00011 0.00016 0.00000 82 9 H 1S 0.00000 -0.00006 -0.00015 -0.00001 0.00000 83 2S 0.00017 -0.00259 -0.00357 -0.00016 0.00000 21 22 23 24 25 21 3S 0.72533 22 3PX 0.00000 0.14536 23 3PY 0.00000 0.00000 0.26883 24 3PZ 0.00000 0.00000 0.00000 0.43289 25 4XX 0.00158 0.00000 0.00000 0.00000 0.00096 26 4YY -0.01161 0.00000 0.00000 0.00000 -0.00013 27 4ZZ -0.00751 0.00000 0.00000 0.00000 0.00003 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 0.00079 -0.00063 -0.00298 0.00000 -0.00001 32 2S -0.01358 0.00628 0.02914 0.00000 0.00003 33 2PX 0.00648 -0.00058 0.02961 0.00000 -0.00059 34 2PY 0.00801 0.02039 0.02034 0.00000 -0.00027 35 2PZ 0.00000 0.00000 0.00000 -0.00457 0.00000 36 3S -0.05944 0.00137 0.02209 0.00000 0.00030 37 3PX -0.00465 -0.00383 0.01269 0.00000 -0.00070 38 3PY -0.00247 0.01202 -0.00003 0.00000 -0.00011 39 3PZ 0.00000 0.00000 0.00000 0.02080 0.00000 40 4XX -0.00151 -0.00102 0.00277 0.00000 0.00000 41 4YY 0.00611 0.00389 -0.00068 0.00000 -0.00021 42 4ZZ -0.00151 -0.00114 -0.00156 0.00000 0.00004 43 4XY 0.00153 0.00001 0.00196 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00248 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00269 0.00000 46 4 C 1S -0.00001 0.00003 0.00013 0.00000 0.00000 47 2S -0.00004 -0.00069 -0.00371 0.00000 0.00000 48 2PX -0.00229 0.00023 -0.00215 0.00000 0.00002 49 2PY 0.00139 -0.00311 -0.00298 0.00000 -0.00003 50 2PZ 0.00000 0.00000 0.00000 -0.00409 0.00000 51 3S 0.01210 -0.00106 -0.01628 0.00000 -0.00001 52 3PX -0.00314 0.00070 0.00677 0.00000 0.00014 53 3PY 0.00957 -0.00274 -0.00791 0.00000 -0.00015 54 3PZ 0.00000 0.00000 0.00000 -0.01913 0.00000 55 4XX -0.00013 -0.00003 -0.00015 0.00000 0.00000 56 4YY 0.00017 0.00023 0.00047 0.00000 0.00000 57 4ZZ 0.00003 0.00000 0.00002 0.00000 0.00000 58 4XY 0.00005 0.00025 0.00028 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00011 0.00000 60 4YZ 0.00000 0.00000 0.00000 -0.00007 0.00000 61 5 H 1S -0.00176 -0.00169 -0.00056 -0.00337 0.00005 62 2S -0.00309 -0.00440 -0.00339 -0.01698 0.00033 63 6 H 1S -0.00176 -0.00169 -0.00056 -0.00337 0.00005 64 2S -0.00309 -0.00440 -0.00339 -0.01698 0.00033 65 7 O 1S -0.00001 0.00000 0.00002 0.00000 0.00000 66 2S 0.00035 0.00000 -0.00055 0.00000 0.00000 67 2PX 0.00000 -0.00001 0.00000 0.00000 0.00000 68 2PY -0.00108 0.00000 -0.00603 0.00000 0.00000 69 2PZ 0.00000 0.00000 0.00000 0.00038 0.00000 70 3S 0.00601 0.00000 -0.00520 0.00000 -0.00001 71 3PX 0.00000 0.00023 0.00000 0.00000 0.00000 72 3PY -0.00520 0.00000 -0.02492 0.00000 -0.00014 73 3PZ 0.00000 0.00000 0.00000 0.00362 0.00000 74 4XX -0.00001 0.00000 -0.00014 0.00000 0.00000 75 4YY -0.00027 0.00000 0.00002 0.00000 0.00000 76 4ZZ 0.00001 0.00000 0.00003 0.00000 0.00000 77 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00001 0.00000 80 8 H 1S 0.00001 0.00003 0.00003 0.00000 0.00000 81 2S 0.00004 0.00090 0.00140 0.00000 -0.00001 82 9 H 1S -0.00268 -0.00228 -0.00015 0.00000 0.00012 83 2S -0.01452 -0.00941 -0.00042 0.00000 0.00040 26 27 28 29 30 26 4YY 0.00297 27 4ZZ -0.00009 0.00056 28 4XY 0.00000 0.00000 0.00166 29 4XZ 0.00000 0.00000 0.00000 0.00057 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00149 31 3 C 1S -0.00016 0.00000 -0.00013 0.00000 0.00000 32 2S 0.00280 -0.00017 0.00154 0.00000 0.00000 33 2PX 0.00371 -0.00025 0.00014 0.00000 0.00000 34 2PY 0.00201 -0.00025 0.00111 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00066 0.00088 36 3S 0.00285 0.00004 0.00051 0.00000 0.00000 37 3PX 0.00164 -0.00011 -0.00002 0.00000 0.00000 38 3PY 0.00036 0.00007 0.00010 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00017 0.00065 40 4XX 0.00024 -0.00001 -0.00008 0.00000 0.00000 41 4YY -0.00005 -0.00002 0.00020 0.00000 0.00000 42 4ZZ -0.00007 0.00002 -0.00002 0.00000 0.00000 43 4XY 0.00033 -0.00005 0.00001 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 -0.00005 0.00010 45 4YZ 0.00000 0.00000 0.00000 -0.00006 0.00015 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S -0.00004 0.00000 0.00005 0.00000 0.00000 48 2PX 0.00001 0.00000 0.00003 0.00000 0.00000 49 2PY -0.00006 -0.00002 0.00019 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00003 -0.00001 51 3S -0.00064 -0.00005 0.00005 0.00000 0.00000 52 3PX 0.00032 -0.00005 0.00006 0.00000 0.00000 53 3PY -0.00041 -0.00012 0.00008 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00013 -0.00013 55 4XX 0.00000 0.00000 -0.00001 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00001 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00001 0.00000 0.00001 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S 0.00000 0.00000 0.00002 0.00005 0.00001 62 2S -0.00025 0.00005 -0.00003 0.00017 -0.00007 63 6 H 1S 0.00000 0.00000 0.00002 0.00005 0.00001 64 2S -0.00025 0.00005 -0.00003 0.00017 -0.00007 65 7 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00000 0.00000 0.00000 0.00000 67 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 69 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 3S -0.00027 0.00001 0.00000 0.00000 0.00000 71 3PX 0.00000 0.00000 -0.00001 0.00000 0.00000 72 3PY 0.00002 0.00003 0.00000 0.00000 0.00000 73 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 74 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YY 0.00003 0.00000 0.00000 0.00000 0.00000 76 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00003 0.00000 0.00000 0.00000 0.00000 82 9 H 1S 0.00000 0.00000 0.00002 0.00000 0.00000 83 2S 0.00014 0.00013 0.00007 0.00000 0.00000 31 32 33 34 35 31 3 C 1S 2.04964 32 2S -0.01428 0.34333 33 2PX 0.00000 0.00000 0.38187 34 2PY 0.00000 0.00000 0.00000 0.29191 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.47093 36 3S -0.02743 0.21025 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.07747 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.04034 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.09079 40 4XX -0.00136 -0.00061 0.00000 0.00000 0.00000 41 4YY -0.00104 -0.00720 0.00000 0.00000 0.00000 42 4ZZ -0.00145 0.00061 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00020 -0.00071 -0.00003 0.00000 48 2PX 0.00000 -0.00040 -0.00127 -0.00061 0.00000 49 2PY 0.00000 -0.00018 -0.00026 -0.00001 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00009 51 3S 0.00008 -0.00144 -0.00576 0.00048 0.00000 52 3PX 0.00015 -0.00106 -0.00389 -0.00288 0.00000 53 3PY 0.00005 -0.00065 0.00044 -0.00097 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00071 55 4XX 0.00000 0.00006 0.00037 0.00004 0.00000 56 4YY 0.00000 -0.00001 -0.00004 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00005 0.00016 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S -0.00188 0.03316 0.02942 0.00000 0.07143 62 2S -0.00106 0.01618 0.01517 0.00000 0.04560 63 6 H 1S -0.00188 0.03316 0.02943 0.00000 0.07143 64 2S -0.00106 0.01618 0.01517 0.00000 0.04560 65 7 O 1S 0.00000 -0.00001 -0.00022 -0.00040 0.00000 66 2S -0.00001 0.00015 0.00455 0.00801 0.00000 67 2PX -0.00009 0.00491 0.00404 0.01978 0.00000 68 2PY -0.00020 0.01229 0.02155 0.02342 0.00000 69 2PZ 0.00000 0.00000 0.00000 0.00000 0.00004 70 3S 0.00079 -0.01358 0.00648 0.00802 0.00000 71 3PX -0.00063 0.00628 -0.00058 0.02039 0.00000 72 3PY -0.00299 0.02915 0.02961 0.02034 0.00000 73 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00457 74 4XX -0.00001 0.00003 -0.00059 -0.00027 0.00000 75 4YY -0.00016 0.00280 0.00371 0.00201 0.00000 76 4ZZ 0.00000 -0.00017 -0.00025 -0.00025 0.00000 77 4XY -0.00013 0.00154 0.00014 0.00111 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00066 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00088 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 0.00020 0.00052 0.00016 0.00000 82 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00020 0.00052 0.00016 0.00000 36 37 38 39 40 36 3S 0.22855 37 3PX 0.00000 0.05293 38 3PY 0.00000 0.00000 0.02554 39 3PZ 0.00000 0.00000 0.00000 0.06686 40 4XX -0.00012 0.00000 0.00000 0.00000 0.00146 41 4YY -0.00811 0.00000 0.00000 0.00000 -0.00028 42 4ZZ 0.00377 0.00000 0.00000 0.00000 0.00003 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 C 1S 0.00011 0.00035 0.00002 0.00000 0.00000 47 2S -0.00119 -0.00389 -0.00033 0.00000 0.00007 48 2PX -0.00300 -0.00410 -0.00325 0.00000 0.00046 49 2PY -0.00120 -0.00128 -0.00005 0.00000 -0.00003 50 2PZ 0.00000 0.00000 0.00000 -0.00135 0.00000 51 3S -0.00093 -0.00888 0.00077 0.00000 0.00001 52 3PX -0.00089 -0.00334 -0.00230 0.00000 0.00077 53 3PY -0.00159 0.00001 -0.00072 0.00000 -0.00002 54 3PZ 0.00000 0.00000 0.00000 -0.00493 0.00000 55 4XX 0.00004 0.00066 -0.00015 0.00000 0.00003 56 4YY -0.00008 -0.00023 0.00003 0.00000 0.00000 57 4ZZ 0.00007 0.00010 0.00004 0.00000 0.00000 58 4XY 0.00016 0.00020 -0.00017 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00017 0.00000 60 4YZ 0.00000 0.00000 0.00000 -0.00003 0.00000 61 5 H 1S 0.04170 0.01658 0.00000 0.02893 -0.00008 62 2S 0.02525 0.01264 0.00000 0.02089 -0.00003 63 6 H 1S 0.04170 0.01658 0.00000 0.02893 -0.00008 64 2S 0.02525 0.01264 0.00000 0.02089 -0.00003 65 7 O 1S 0.00105 0.00014 -0.00017 0.00000 0.00001 66 2S -0.01611 -0.00173 0.00083 0.00000 -0.00013 67 2PX 0.00283 -0.00114 0.00908 0.00000 -0.00040 68 2PY 0.00993 0.00799 0.00093 0.00000 0.00140 69 2PZ 0.00000 0.00000 0.00000 0.00866 0.00000 70 3S -0.05945 -0.00465 -0.00247 0.00000 -0.00151 71 3PX 0.00137 -0.00383 0.01202 0.00000 -0.00102 72 3PY 0.02209 0.01269 -0.00003 0.00000 0.00277 73 3PZ 0.00000 0.00000 0.00000 0.02080 0.00000 74 4XX 0.00030 -0.00070 -0.00011 0.00000 0.00000 75 4YY 0.00285 0.00164 0.00036 0.00000 0.00024 76 4ZZ 0.00004 -0.00011 0.00007 0.00000 -0.00001 77 4XY 0.00051 -0.00002 0.00010 0.00000 -0.00008 78 4XZ 0.00000 0.00000 0.00000 0.00017 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00065 0.00000 80 8 H 1S 0.00013 0.00025 0.00017 0.00000 0.00000 81 2S 0.00143 0.00235 0.00114 0.00000 -0.00001 82 9 H 1S 0.00013 0.00025 0.00017 0.00000 0.00000 83 2S 0.00143 0.00235 0.00114 0.00000 -0.00001 41 42 43 44 45 41 4YY 0.00339 42 4ZZ -0.00059 0.00188 43 4XY 0.00000 0.00000 0.00354 44 4XZ 0.00000 0.00000 0.00000 0.00332 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00149 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S -0.00002 0.00001 0.00002 0.00000 0.00000 48 2PX -0.00010 0.00002 0.00007 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 51 3S -0.00024 0.00021 0.00003 0.00000 0.00000 52 3PX -0.00076 0.00030 -0.00022 0.00000 0.00000 53 3PY 0.00005 -0.00005 -0.00009 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 -0.00013 0.00008 55 4XX 0.00000 0.00000 0.00002 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S -0.00140 0.00312 0.00000 0.00498 0.00000 62 2S -0.00262 0.00260 0.00000 0.00144 0.00000 63 6 H 1S -0.00140 0.00312 0.00000 0.00498 0.00000 64 2S -0.00262 0.00260 0.00000 0.00144 0.00000 65 7 O 1S -0.00008 0.00000 -0.00009 0.00000 0.00000 66 2S 0.00198 -0.00017 0.00196 0.00000 0.00000 67 2PX 0.00288 -0.00022 0.00082 0.00000 0.00000 68 2PY -0.00042 -0.00028 0.00462 0.00000 0.00000 69 2PZ 0.00000 0.00000 0.00000 0.00129 0.00155 70 3S 0.00611 -0.00151 0.00153 0.00000 0.00000 71 3PX 0.00389 -0.00114 0.00001 0.00000 0.00000 72 3PY -0.00068 -0.00157 0.00196 0.00000 0.00000 73 3PZ 0.00000 0.00000 0.00000 0.00248 0.00269 74 4XX -0.00021 0.00004 0.00000 0.00000 0.00000 75 4YY -0.00005 -0.00007 0.00033 0.00000 0.00000 76 4ZZ -0.00002 0.00002 -0.00005 0.00000 0.00000 77 4XY 0.00020 -0.00002 0.00001 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 -0.00005 -0.00006 79 4YZ 0.00000 0.00000 0.00000 0.00010 0.00015 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 82 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 46 47 48 49 50 46 4 C 1S 2.05160 47 2S -0.01433 0.33366 48 2PX 0.00000 0.00000 0.34317 49 2PY 0.00000 0.00000 0.00000 0.43229 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.39662 51 3S -0.02625 0.19850 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.04658 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.05786 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.15088 55 4XX -0.00142 -0.00048 0.00000 0.00000 0.00000 56 4YY -0.00153 0.00104 0.00000 0.00000 0.00000 57 4ZZ -0.00086 -0.01279 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S -0.00001 0.00016 0.00046 0.00001 0.00021 63 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S -0.00001 0.00016 0.00046 0.00001 0.00021 65 7 O 1S 0.00000 -0.00006 -0.00074 -0.00008 0.00000 66 2S -0.00002 0.00084 0.01348 0.00208 0.00000 67 2PX -0.00037 0.01730 0.05221 0.01150 0.00000 68 2PY -0.00006 0.00271 0.01030 -0.00072 0.00000 69 2PZ 0.00000 0.00000 0.00000 0.00000 0.00281 70 3S -0.00003 -0.00437 0.01816 -0.00342 0.00000 71 3PX -0.00370 0.03299 0.04233 0.01313 0.00000 72 3PY -0.00091 0.00797 0.01545 -0.00436 0.00000 73 3PZ 0.00000 0.00000 0.00000 0.00000 0.00091 74 4XX -0.00021 0.00270 0.00017 0.00175 0.00000 75 4YY 0.00000 0.00013 0.00118 0.00000 0.00000 76 4ZZ 0.00000 -0.00040 -0.00054 0.00014 0.00000 77 4XY -0.00014 0.00148 0.00313 0.00024 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00168 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00041 80 8 H 1S -0.00235 0.03787 0.05138 0.04715 0.00000 81 2S -0.00170 0.02055 0.02807 0.02790 0.00000 82 9 H 1S 0.00000 -0.00021 -0.00002 -0.00054 0.00000 83 2S 0.00023 -0.00380 -0.00084 -0.00753 0.00000 51 52 53 54 55 51 3S 0.22209 52 3PX 0.00000 0.03434 53 3PY 0.00000 0.00000 0.03244 54 3PZ 0.00000 0.00000 0.00000 0.17979 55 4XX -0.00200 0.00000 0.00000 0.00000 0.00269 56 4YY 0.00178 0.00000 0.00000 0.00000 -0.00040 57 4ZZ -0.00690 0.00000 0.00000 0.00000 -0.00008 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S 0.00015 0.00030 -0.00005 0.00009 0.00000 62 2S 0.00105 0.00142 -0.00010 0.00162 -0.00003 63 6 H 1S 0.00015 0.00030 -0.00005 0.00009 0.00000 64 2S 0.00105 0.00142 -0.00010 0.00162 -0.00003 65 7 O 1S 0.00111 0.00057 -0.00039 0.00000 -0.00013 66 2S -0.01787 -0.00874 0.00433 0.00000 0.00290 67 2PX 0.00868 0.00666 0.00311 0.00000 0.00395 68 2PY 0.00235 -0.00131 0.00411 0.00000 0.00280 69 2PZ 0.00000 0.00000 0.00000 0.00173 0.00000 70 3S -0.04937 -0.01566 0.00486 0.00000 0.00316 71 3PX 0.01619 0.00420 0.00391 0.00000 0.00386 72 3PY 0.00696 -0.00206 0.01068 0.00000 0.00344 73 3PZ 0.00000 0.00000 0.00000 -0.00682 0.00000 74 4XX 0.00253 -0.00027 0.00061 0.00000 0.00011 75 4YY 0.00017 -0.00009 -0.00028 0.00000 0.00026 76 4ZZ -0.00031 0.00032 0.00011 0.00000 -0.00006 77 4XY 0.00038 0.00012 0.00016 0.00000 0.00014 78 4XZ 0.00000 0.00000 0.00000 0.00100 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00021 0.00000 80 8 H 1S 0.04966 0.02322 0.01565 0.00000 0.00065 81 2S 0.03818 0.01629 0.01411 0.00000 0.00081 82 9 H 1S -0.00376 -0.00038 -0.00322 0.00000 0.00001 83 2S -0.01301 -0.00080 -0.00827 0.00000 0.00050 56 57 58 59 60 56 4YY 0.00111 57 4ZZ 0.00008 0.00119 58 4XY 0.00000 0.00000 0.00272 59 4XZ 0.00000 0.00000 0.00000 0.00126 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00117 61 5 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 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S 0.00001 0.00000 -0.00001 -0.00005 0.00001 65 7 O 1S 0.00001 0.00000 -0.00010 0.00000 0.00000 66 2S -0.00023 -0.00012 0.00176 0.00000 0.00000 67 2PX -0.00073 -0.00046 0.00291 0.00000 0.00000 68 2PY 0.00015 -0.00006 0.00024 0.00000 0.00000 69 2PZ 0.00000 0.00000 0.00000 0.00283 0.00063 70 3S -0.00032 -0.00052 0.00210 0.00000 0.00000 71 3PX -0.00206 -0.00207 0.00094 0.00000 0.00000 72 3PY -0.00062 -0.00041 0.00102 0.00000 0.00000 73 3PZ 0.00000 0.00000 0.00000 0.00449 0.00112 74 4XX 0.00000 -0.00007 0.00003 0.00000 0.00000 75 4YY -0.00004 -0.00001 0.00002 0.00000 0.00000 76 4ZZ 0.00001 0.00002 -0.00001 0.00000 0.00000 77 4XY 0.00001 -0.00005 -0.00005 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00012 -0.00002 79 4YZ 0.00000 0.00000 0.00000 0.00015 -0.00001 80 8 H 1S 0.00048 -0.00071 0.00483 0.00000 0.00000 81 2S 0.00035 -0.00052 0.00092 0.00000 0.00000 82 9 H 1S 0.00000 0.00000 0.00005 0.00000 0.00000 83 2S -0.00035 0.00005 0.00020 0.00000 0.00000 61 62 63 64 65 61 5 H 1S 0.22389 62 2S 0.11775 0.17952 63 6 H 1S -0.00073 -0.01239 0.22389 64 2S -0.01239 -0.04743 0.11775 0.17951 65 7 O 1S 0.00000 0.00004 0.00000 0.00004 2.07541 66 2S -0.00005 -0.00071 -0.00005 -0.00071 -0.04166 67 2PX -0.00009 -0.00155 -0.00009 -0.00155 0.00000 68 2PY -0.00003 -0.00111 -0.00003 -0.00111 0.00000 69 2PZ -0.00013 -0.00396 -0.00013 -0.00396 0.00000 70 3S -0.00176 -0.00309 -0.00176 -0.00309 -0.04038 71 3PX -0.00169 -0.00440 -0.00169 -0.00440 0.00000 72 3PY -0.00056 -0.00339 -0.00056 -0.00339 0.00000 73 3PZ -0.00337 -0.01698 -0.00337 -0.01698 0.00000 74 4XX 0.00005 0.00033 0.00005 0.00033 -0.00060 75 4YY 0.00000 -0.00025 0.00000 -0.00025 -0.00043 76 4ZZ 0.00000 0.00005 0.00000 0.00005 -0.00038 77 4XY 0.00002 -0.00003 0.00002 -0.00003 0.00000 78 4XZ 0.00005 0.00017 0.00005 0.00017 0.00000 79 4YZ 0.00001 -0.00007 0.00001 -0.00007 0.00000 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 -0.00015 0.00000 -0.00015 0.00017 82 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 -0.00015 0.00000 -0.00015 0.00000 66 67 68 69 70 66 2S 0.50624 67 2PX 0.00000 0.53785 68 2PY 0.00000 0.00000 0.65997 69 2PZ 0.00000 0.00000 0.00000 0.83130 70 3S 0.44778 0.00000 0.00000 0.00000 0.72530 71 3PX 0.00000 0.13902 0.00000 0.00000 0.00000 72 3PY 0.00000 0.00000 0.21067 0.00000 0.00000 73 3PZ 0.00000 0.00000 0.00000 0.29908 0.00000 74 4XX 0.00178 0.00000 0.00000 0.00000 0.00158 75 4YY -0.00420 0.00000 0.00000 0.00000 -0.01161 76 4ZZ -0.00581 0.00000 0.00000 0.00000 -0.00751 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S -0.00006 -0.00015 -0.00001 0.00000 -0.00268 81 2S -0.00259 -0.00357 -0.00016 0.00000 -0.01452 82 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00001 83 2S 0.00003 0.00011 0.00016 0.00000 0.00004 71 72 73 74 75 71 3PX 0.14537 72 3PY 0.00000 0.26881 73 3PZ 0.00000 0.00000 0.43289 74 4XX 0.00000 0.00000 0.00000 0.00096 75 4YY 0.00000 0.00000 0.00000 -0.00013 0.00297 76 4ZZ 0.00000 0.00000 0.00000 0.00003 -0.00009 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S -0.00228 -0.00015 0.00000 0.00012 0.00000 81 2S -0.00941 -0.00042 0.00000 0.00040 0.00014 82 9 H 1S 0.00003 0.00003 0.00000 0.00000 0.00000 83 2S 0.00090 0.00140 0.00000 -0.00001 0.00003 76 77 78 79 80 76 4ZZ 0.00056 77 4XY 0.00000 0.00166 78 4XZ 0.00000 0.00000 0.00057 79 4YZ 0.00000 0.00000 0.00000 0.00149 80 8 H 1S 0.00000 0.00002 0.00000 0.00000 0.21350 81 2S 0.00013 0.00007 0.00000 0.00000 0.09842 82 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00000 0.00000 0.00000 0.00001 81 82 83 81 2S 0.11903 82 9 H 1S 0.00001 0.21350 83 2S 0.00079 0.09842 0.11904 Gross orbital populations: 1 1 1 C 1S 1.99164 2 2S 0.70733 3 2PX 0.62360 4 2PY 0.77072 5 2PZ 0.64674 6 3S 0.44672 7 3PX 0.11215 8 3PY 0.16161 9 3PZ 0.44322 10 4XX 0.01375 11 4YY 0.00876 12 4ZZ -0.02655 13 4XY 0.02049 14 4XZ 0.00906 15 4YZ 0.00919 16 2 O 1S 1.99237 17 2S 0.90166 18 2PX 0.81651 19 2PY 0.95715 20 2PZ 1.13824 21 3S 1.00016 22 3PX 0.40189 23 3PY 0.56073 24 3PZ 0.69321 25 4XX 0.01052 26 4YY 0.00015 27 4ZZ -0.01463 28 4XY 0.01100 29 4XZ 0.00467 30 4YZ 0.00377 31 3 C 1S 1.99192 32 2S 0.71029 33 2PX 0.66454 34 2PY 0.52890 35 2PZ 0.78820 36 3S 0.45776 37 3PX 0.17376 38 3PY 0.09750 39 3PZ 0.30554 40 4XX 0.00400 41 4YY 0.00325 42 4ZZ 0.00679 43 4XY 0.02538 44 4XZ 0.02358 45 4YZ 0.01033 46 4 C 1S 1.99164 47 2S 0.70734 48 2PX 0.62353 49 2PY 0.77073 50 2PZ 0.64677 51 3S 0.44674 52 3PX 0.11215 53 3PY 0.16160 54 3PZ 0.44325 55 4XX 0.01375 56 4YY 0.00876 57 4ZZ -0.02655 58 4XY 0.02048 59 4XZ 0.00906 60 4YZ 0.00919 61 5 H 1S 0.54037 62 2S 0.31284 63 6 H 1S 0.54037 64 2S 0.31284 65 7 O 1S 1.99237 66 2S 0.90166 67 2PX 0.81652 68 2PY 0.95715 69 2PZ 1.13826 70 3S 1.00014 71 3PX 0.40191 72 3PY 0.56070 73 3PZ 0.69321 74 4XX 0.01052 75 4YY 0.00015 76 4ZZ -0.01463 77 4XY 0.01100 78 4XZ 0.00467 79 4YZ 0.00377 80 8 H 1S 0.52711 81 2S 0.30798 82 9 H 1S 0.52711 83 2S 0.30798 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.815454 0.249939 -0.059904 0.635540 0.005253 0.005254 2 O 0.249939 8.165660 0.263279 -0.044223 -0.042490 -0.042488 3 C -0.059904 0.263279 4.648234 -0.059906 0.362024 0.362026 4 C 0.635540 -0.044223 -0.059906 4.815508 0.005254 0.005253 5 H 0.005253 -0.042490 0.362024 0.005254 0.638918 -0.072933 6 H 0.005254 -0.042488 0.362026 0.005253 -0.072933 0.638910 7 O -0.044221 -0.040068 0.263323 0.249923 -0.042494 -0.042492 8 H -0.041706 0.002725 0.006326 0.372818 -0.000162 -0.000162 9 H 0.372818 -0.034934 0.006326 -0.041712 -0.000162 -0.000162 7 8 9 1 C -0.044221 -0.041706 0.372818 2 O -0.040068 0.002725 -0.034934 3 C 0.263323 0.006326 0.006326 4 C 0.249923 0.372818 -0.041712 5 H -0.042494 -0.000162 -0.000162 6 H -0.042492 -0.000162 -0.000162 7 O 8.165627 -0.034932 0.002725 8 H -0.034932 0.529369 0.000813 9 H 0.002725 0.000813 0.529380 Mulliken charges: 1 1 C 0.061572 2 O -0.477400 3 C 0.208272 4 C 0.061544 5 H 0.146792 6 H 0.146794 7 O -0.477393 8 H 0.164912 9 H 0.164907 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.226479 2 O -0.477400 3 C 0.501858 4 C 0.226456 7 O -0.477393 Electronic spatial extent (au): = 298.1007 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5849 Y= 0.0001 Z= 0.0000 Tot= 0.5849 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.1249 YY= -30.9154 ZZ= -29.4399 XY= -0.0006 XZ= 0.0000 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7018 YY= -3.0886 ZZ= -1.6132 XY= -0.0006 XZ= 0.0000 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.5826 YYY= 0.0017 ZZZ= -0.0001 XYY= -6.3306 XXY= -0.0009 XXZ= 0.0000 XZZ= 3.4844 YZZ= -0.0004 YYZ= 0.0001 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -167.5164 YYYY= -155.9860 ZZZZ= -33.6552 XXXY= 0.0010 XXXZ= 0.0000 YYYX= -0.0022 YYYZ= -0.0002 ZZZX= 0.0004 ZZZY= -0.0001 XXYY= -47.2364 XXZZ= -36.6947 YYZZ= -32.2130 XXYZ= -0.0002 YYXZ= 0.0001 ZZXY= 0.0002 N-N= 1.773463616545D+02 E-N=-9.797043504978D+02 KE= 2.647843012475D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176725 29.026845 2 O -19.176720 29.026971 3 O -10.293185 15.888617 4 O -10.234368 15.873613 5 O -10.233458 15.887531 6 O -1.107625 2.295342 7 O -1.013732 2.786319 8 O -0.770242 1.766519 9 O -0.649676 1.924987 10 O -0.614697 1.770095 11 O -0.538740 1.341623 12 O -0.501862 1.253862 13 O -0.451662 1.616611 14 O -0.443383 1.787943 15 O -0.389207 2.026129 16 O -0.357474 2.535428 17 O -0.353815 1.352011 18 O -0.347466 2.236399 19 O -0.191975 1.995306 20 V 0.042420 1.664941 21 V 0.112055 1.840122 22 V 0.118616 1.008531 23 V 0.129508 1.348509 24 V 0.143845 1.909535 25 V 0.165973 1.422617 26 V 0.167023 1.107915 27 V 0.190025 2.555733 28 V 0.327814 1.716756 29 V 0.391418 2.440656 30 V 0.483862 1.792971 31 V 0.518110 1.930683 32 V 0.526153 2.582167 33 V 0.546606 2.673570 34 V 0.585893 1.861146 35 V 0.605873 2.605331 36 V 0.622588 2.152747 37 V 0.670710 2.040776 38 V 0.730504 2.069404 39 V 0.813401 2.645847 40 V 0.813472 2.558857 41 V 0.829086 2.799636 42 V 0.868554 2.450713 43 V 0.899616 2.675310 44 V 0.970041 3.538364 45 V 1.000431 2.407192 46 V 1.032084 2.468152 47 V 1.058355 2.711876 48 V 1.064793 3.192330 49 V 1.137060 2.683817 50 V 1.212421 2.708574 51 V 1.344267 3.220580 52 V 1.389425 2.541242 53 V 1.401979 2.492498 54 V 1.456336 2.705911 55 V 1.511592 2.854725 56 V 1.575883 2.707607 57 V 1.694896 2.857717 58 V 1.704697 2.715776 59 V 1.892675 3.538119 60 V 1.908053 3.769520 61 V 1.935333 3.487321 62 V 1.973129 3.349175 63 V 1.981745 3.725519 64 V 2.041029 3.725981 65 V 2.185631 3.700331 66 V 2.202678 3.900803 67 V 2.212769 3.449342 68 V 2.219679 3.422866 69 V 2.368026 3.618267 70 V 2.426287 3.728114 71 V 2.547938 4.371573 72 V 2.550060 3.799374 73 V 2.673933 4.398905 74 V 2.730932 4.887161 75 V 2.736038 4.359423 76 V 2.857939 4.565462 77 V 2.906012 4.700549 78 V 3.104388 4.803463 79 V 3.928343 10.624479 80 V 4.016959 11.007295 81 V 4.148087 10.351242 82 V 4.294239 10.115832 83 V 4.342262 10.010250 Total kinetic energy from orbitals= 2.647843012475D+02 1|1| IMPERIAL COLLEGE-CHWS-273|FOpt|RB3LYP|6-31G(d)|C3H4O2|AOZ15|23-Ja n-2018|0||# opt freq b3lyp/6-31g(d) geom=connectivity gfprint integral =grid=ultrafine pop=full||Title Card Required||0,1|C,0.9842129537,0.66 27901028,0.0000129023|O,-0.3121228649,1.1574399114,-0.000021748|C,-1.1 556937711,0.0017537898,0.0000010526|C,0.9822014447,-0.665813919,-0.000 000594|H,-1.7840147731,0.0027923428,0.9018354524|H,-1.7840439126,0.002 771962,-0.901811896|O,-0.3157299455,-1.156440118,-0.0000037819|H,1.774 9538166,-1.3967142992,0.0000008869|H,1.7792800521,1.3911802275,0.00002 67257||Version=EM64W-G09RevD.01|State=1-A|HF=-267.1102186|RMSD=1.382e- 009|RMSF=1.532e-004|Dipole=0.230109,-0.0003673,0.000015|Quadrupole=3.4 956734,-2.2963203,-1.199353,-0.0090151,0.0000337,0.0000615|PG=C01 [X(C 3H4O2)]||@ NEVER LOSE YOUR IGNORANCE, IT CAN'T BE REPLACED. -- ANDY CAPP Job cpu time: 0 days 0 hours 1 minutes 54.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 23 13:03:42 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) 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=1,11=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: "\\icnas2.cc.ic.ac.uk\aoz15\Chemistry\Year 3\TS Comp\Exercises\Exercise_2\Reactants\aoz15_1_3_dioxole_B3LYP_level_2nd_attempt.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.9842129537,0.6627901028,0.0000129023 O,0,-0.3121228649,1.1574399114,-0.000021748 C,0,-1.1556937711,0.0017537898,0.0000010526 C,0,0.9822014447,-0.665813919,-0.000000594 H,0,-1.7840147731,0.0027923428,0.9018354524 H,0,-1.7840439126,0.002771962,-0.901811896 O,0,-0.3157299455,-1.156440118,-0.0000037819 H,0,1.7749538166,-1.3967142992,0.0000008869 H,0,1.7792800521,1.3911802275,0.0000267257 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3875 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3286 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.0783 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4308 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0991 calculate D2E/DX2 analytically ! ! R6 R(3,6) 1.0991 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.4307 calculate D2E/DX2 analytically ! ! R8 R(4,7) 1.3876 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0783 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 110.7989 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 116.6204 calculate D2E/DX2 analytically ! ! A3 A(4,1,9) 132.5807 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 105.2412 calculate D2E/DX2 analytically ! ! A5 A(2,3,5) 109.6505 calculate D2E/DX2 analytically ! ! A6 A(2,3,6) 109.6508 calculate D2E/DX2 analytically ! ! A7 A(2,3,7) 107.9222 calculate D2E/DX2 analytically ! ! A8 A(5,3,6) 110.2671 calculate D2E/DX2 analytically ! ! A9 A(5,3,7) 109.6565 calculate D2E/DX2 analytically ! ! A10 A(6,3,7) 109.6562 calculate D2E/DX2 analytically ! ! A11 A(1,4,7) 110.7937 calculate D2E/DX2 analytically ! ! A12 A(1,4,8) 132.5886 calculate D2E/DX2 analytically ! ! A13 A(7,4,8) 116.6177 calculate D2E/DX2 analytically ! ! A14 A(3,7,4) 105.2441 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) 0.0025 calculate D2E/DX2 analytically ! ! D2 D(9,1,2,3) -179.9986 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,7) -0.0018 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,8) 179.9989 calculate D2E/DX2 analytically ! ! D5 D(9,1,4,7) 179.9995 calculate D2E/DX2 analytically ! ! D6 D(9,1,4,8) 0.0002 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,5) 119.3964 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,6) -119.4007 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,7) -0.0022 calculate D2E/DX2 analytically ! ! D10 D(2,3,7,4) 0.0012 calculate D2E/DX2 analytically ! ! D11 D(5,3,7,4) -119.3936 calculate D2E/DX2 analytically ! ! D12 D(6,3,7,4) 119.3962 calculate D2E/DX2 analytically ! ! D13 D(1,4,7,3) 0.0003 calculate D2E/DX2 analytically ! ! D14 D(8,4,7,3) 179.9997 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 0.984213 0.662790 0.000013 2 8 0 -0.312123 1.157440 -0.000022 3 6 0 -1.155694 0.001754 0.000001 4 6 0 0.982201 -0.665814 -0.000001 5 1 0 -1.784015 0.002792 0.901835 6 1 0 -1.784044 0.002772 -0.901812 7 8 0 -0.315730 -1.156440 -0.000004 8 1 0 1.774954 -1.396714 0.000001 9 1 0 1.779280 1.391180 0.000027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.387503 0.000000 3 C 2.239681 1.430812 0.000000 4 C 1.328606 2.235963 2.239697 0.000000 5 H 2.985292 2.076782 1.099133 2.985347 0.000000 6 H 2.985324 2.076785 1.099132 2.985362 1.803647 7 O 2.235945 2.313883 1.430717 1.387566 2.076775 8 H 2.206089 3.298423 3.247215 1.078273 3.929145 9 H 1.078278 2.104424 3.247241 2.206028 3.929116 6 7 8 9 6 H 0.000000 7 O 2.076771 0.000000 8 H 3.929159 2.104445 0.000000 9 H 3.929156 3.298399 2.787898 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 -0.987768 -0.664239 0.000015 2 8 0 0.309297 -1.156974 -0.000020 3 6 0 1.151160 -0.000043 0.000003 4 6 0 -0.987719 0.664366 0.000001 5 1 0 1.779482 -0.000153 0.901837 6 1 0 1.779511 -0.000133 -0.901810 7 8 0 0.309486 1.156909 -0.000002 8 1 0 -1.781550 1.394095 0.000003 9 1 0 -1.781758 -1.393803 0.000029 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8975448 8.5707038 4.4927731 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.866610322463 -1.255230213751 0.000028007341 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 -1.866610322463 -1.255230213751 0.000028007341 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 -1.866610322463 -1.255230213751 0.000028007341 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.866610322463 -1.255230213751 0.000028007341 0.8000000000D+00 0.1000000000D+01 Atom O2 Shell 5 S 6 bf 16 - 16 0.584487504852 -2.186363111357 -0.000037472280 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 O2 Shell 6 SP 3 bf 17 - 20 0.584487504852 -2.186363111357 -0.000037472280 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 O2 Shell 7 SP 1 bf 21 - 24 0.584487504852 -2.186363111357 -0.000037472280 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O2 Shell 8 D 1 bf 25 - 30 0.584487504852 -2.186363111357 -0.000037472280 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 2.175377626547 -0.000080380418 0.000005614645 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 2.175377626547 -0.000080380418 0.000005614645 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 2.175377626547 -0.000080380418 0.000005614645 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 2.175377626547 -0.000080380418 0.000005614645 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -1.866517955348 1.255470402320 0.000002503049 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 C4 Shell 14 SP 3 bf 47 - 50 -1.866517955348 1.255470402320 0.000002503049 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 C4 Shell 15 SP 1 bf 51 - 54 -1.866517955348 1.255470402320 0.000002503049 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -1.866517955348 1.255470402320 0.000002503049 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 3.362733847614 -0.000288986005 1.704225647601 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 3.362733847614 -0.000288986005 1.704225647601 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 3.362788856183 -0.000250390500 -1.704173881242 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 64 - 64 3.362788856183 -0.000250390500 -1.704173881242 0.1612777588D+00 0.1000000000D+01 Atom O7 Shell 21 S 6 bf 65 - 65 0.584844640451 2.186241746955 -0.000003521221 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 O7 Shell 22 SP 3 bf 66 - 69 0.584844640451 2.186241746955 -0.000003521221 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 O7 Shell 23 SP 1 bf 70 - 73 0.584844640451 2.186241746955 -0.000003521221 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O7 Shell 24 D 1 bf 74 - 79 0.584844640451 2.186241746955 -0.000003521221 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 -3.366641520729 2.634457457144 0.000005301600 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 -3.366641520729 2.634457457144 0.000005301600 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 27 S 3 bf 82 - 82 -3.367034437904 -2.633906014325 0.000054129840 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 28 S 1 bf 83 - 83 -3.367034437904 -2.633906014325 0.000054129840 0.1612777588D+00 0.1000000000D+01 There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.3463616545 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= 83 RedAO= T EigKep= 2.20D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aoz15\Chemistry\Year 3\TS Comp\Exercises\Exercise_2\Reactants\aoz15_1_3_dioxole_B3LYP_level_2nd_attempt.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=7023057. 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) = -267.110218582 A.U. after 1 cycles NFock= 1 Conv=0.18D-09 -V/T= 2.0088 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 83 NBasis= 83 NAE= 19 NBE= 19 NFC= 0 NFV= 0 NROrb= 83 NOA= 19 NOB= 19 NVA= 64 NVB= 64 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=6983111. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 27 vectors produced by pass 0 Test12= 4.05D-15 3.33D-09 XBig12= 4.62D+01 5.48D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 4.05D-15 3.33D-09 XBig12= 1.15D+01 8.96D-01. 27 vectors produced by pass 2 Test12= 4.05D-15 3.33D-09 XBig12= 8.60D-02 8.83D-02. 27 vectors produced by pass 3 Test12= 4.05D-15 3.33D-09 XBig12= 2.52D-04 4.78D-03. 27 vectors produced by pass 4 Test12= 4.05D-15 3.33D-09 XBig12= 4.76D-07 1.64D-04. 20 vectors produced by pass 5 Test12= 4.05D-15 3.33D-09 XBig12= 3.70D-10 3.87D-06. 3 vectors produced by pass 6 Test12= 4.05D-15 3.33D-09 XBig12= 2.78D-13 1.10D-07. 1 vectors produced by pass 7 Test12= 4.05D-15 3.33D-09 XBig12= 2.12D-16 3.37D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 159 with 30 vectors. Isotropic polarizability for W= 0.000000 33.29 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17672 -19.17672 -10.29319 -10.23437 -10.23346 Alpha occ. eigenvalues -- -1.10763 -1.01373 -0.77024 -0.64968 -0.61470 Alpha occ. eigenvalues -- -0.53874 -0.50186 -0.45166 -0.44338 -0.38921 Alpha occ. eigenvalues -- -0.35747 -0.35381 -0.34747 -0.19198 Alpha virt. eigenvalues -- 0.04242 0.11205 0.11862 0.12951 0.14385 Alpha virt. eigenvalues -- 0.16597 0.16702 0.19003 0.32781 0.39142 Alpha virt. eigenvalues -- 0.48386 0.51811 0.52615 0.54661 0.58589 Alpha virt. eigenvalues -- 0.60587 0.62259 0.67071 0.73050 0.81340 Alpha virt. eigenvalues -- 0.81347 0.82909 0.86855 0.89962 0.97004 Alpha virt. eigenvalues -- 1.00043 1.03208 1.05835 1.06479 1.13706 Alpha virt. eigenvalues -- 1.21242 1.34427 1.38943 1.40198 1.45634 Alpha virt. eigenvalues -- 1.51159 1.57588 1.69490 1.70470 1.89268 Alpha virt. eigenvalues -- 1.90805 1.93533 1.97313 1.98175 2.04103 Alpha virt. eigenvalues -- 2.18563 2.20268 2.21277 2.21968 2.36803 Alpha virt. eigenvalues -- 2.42629 2.54794 2.55006 2.67393 2.73093 Alpha virt. eigenvalues -- 2.73604 2.85794 2.90601 3.10439 3.92834 Alpha virt. eigenvalues -- 4.01696 4.14809 4.29424 4.34226 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17672 -19.17672 -10.29319 -10.23437 -10.23346 1 1 C 1S 0.00001 -0.00001 -0.00009 0.70330 -0.70065 2 2S 0.00025 0.00015 -0.00033 0.03431 -0.03490 3 2PX 0.00035 0.00008 0.00005 0.00078 -0.00078 4 2PY -0.00012 -0.00010 -0.00016 -0.00045 -0.00009 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00212 -0.00048 0.00051 -0.00465 0.01151 7 3PX -0.00171 0.00019 0.00113 -0.00008 -0.00015 8 3PY 0.00031 0.00045 0.00081 0.00018 0.00287 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00013 -0.00001 0.00018 -0.00653 0.00614 11 4YY 0.00013 -0.00008 -0.00001 -0.00661 0.00626 12 4ZZ 0.00003 -0.00003 -0.00013 -0.00700 0.00679 13 4XY -0.00008 -0.00008 0.00002 -0.00002 -0.00003 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 O 1S 0.90619 0.40537 -0.00006 0.00005 0.00005 17 2S 0.02351 0.01060 0.00004 0.00046 -0.00008 18 2PX -0.00027 -0.00010 -0.00010 0.00004 -0.00002 19 2PY 0.00083 0.00035 0.00001 0.00007 0.00004 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.01197 0.00500 0.00105 -0.00194 -0.00059 22 3PX -0.00029 -0.00004 0.00057 0.00030 -0.00082 23 3PY 0.00035 0.00022 -0.00053 -0.00107 0.00015 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00748 -0.00334 -0.00021 -0.00018 0.00054 26 4YY -0.00751 -0.00339 -0.00053 0.00014 0.00014 27 4ZZ -0.00744 -0.00328 0.00013 0.00045 -0.00019 28 4XY -0.00002 0.00000 -0.00025 0.00011 -0.00030 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 0.00002 0.99304 0.00001 0.00000 32 2S 0.00013 0.00033 0.04858 -0.00047 0.00000 33 2PX -0.00010 -0.00026 -0.00103 -0.00018 0.00000 34 2PY -0.00040 0.00015 0.00000 0.00000 -0.00003 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00100 -0.00261 -0.01331 0.00274 0.00001 37 3PX 0.00029 0.00077 0.00030 -0.00180 0.00000 38 3PY 0.00113 -0.00043 0.00000 0.00000 -0.00042 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00006 0.00017 -0.00871 0.00030 0.00000 41 4YY 0.00014 0.00037 -0.00872 0.00005 0.00000 42 4ZZ 0.00001 0.00003 -0.00881 -0.00014 0.00000 43 4XY 0.00019 -0.00007 0.00000 0.00000 -0.00004 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 C 1S -0.00001 0.00000 -0.00009 0.70030 0.70365 47 2S -0.00008 0.00028 -0.00033 0.03416 0.03505 48 2PX -0.00021 0.00029 0.00005 0.00077 0.00079 49 2PY -0.00002 0.00016 0.00016 0.00045 -0.00009 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00126 -0.00177 0.00052 -0.00460 -0.01153 52 3PX 0.00140 -0.00100 0.00113 -0.00008 0.00015 53 3PY -0.00007 -0.00054 -0.00081 -0.00020 0.00287 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00010 0.00008 0.00018 -0.00651 -0.00617 56 4YY -0.00014 0.00003 -0.00001 -0.00658 -0.00629 57 4ZZ -0.00004 0.00000 -0.00013 -0.00697 -0.00682 58 4XY 0.00000 0.00011 -0.00002 0.00002 -0.00003 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S 0.00006 0.00014 -0.00014 -0.00012 0.00000 62 2S 0.00002 0.00005 0.00262 0.00011 0.00000 63 6 H 1S 0.00006 0.00014 -0.00014 -0.00012 0.00000 64 2S 0.00002 0.00005 0.00262 0.00011 0.00000 65 7 O 1S -0.40535 0.90620 -0.00006 0.00005 -0.00005 66 2S -0.01046 0.02357 0.00004 0.00046 0.00009 67 2PX 0.00013 -0.00026 -0.00010 0.00004 0.00002 68 2PY 0.00039 -0.00082 -0.00001 -0.00007 0.00003 69 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 3S -0.00559 0.01171 0.00105 -0.00194 0.00058 71 3PX 0.00019 -0.00022 0.00057 0.00030 0.00082 72 3PY 0.00011 -0.00040 0.00053 0.00107 0.00015 73 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XX 0.00335 -0.00748 -0.00021 -0.00018 -0.00054 75 4YY 0.00334 -0.00753 -0.00053 0.00014 -0.00014 76 4ZZ 0.00336 -0.00740 0.00013 0.00045 0.00019 77 4XY -0.00001 0.00001 0.00025 -0.00011 -0.00030 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.00006 0.00011 0.00008 -0.00042 -0.00031 81 2S 0.00031 0.00001 0.00067 0.00120 0.00119 82 9 H 1S 0.00003 0.00012 0.00008 -0.00043 0.00031 83 2S -0.00022 0.00022 0.00067 0.00121 -0.00119 6 7 8 9 10 O O O O O Eigenvalues -- -1.10763 -1.01373 -0.77024 -0.64968 -0.61470 1 1 C 1S -0.05906 -0.04459 -0.13110 -0.06930 -0.09836 2 2S 0.10915 0.08550 0.26361 0.14009 0.20418 3 2PX 0.07579 0.07514 -0.00201 -0.11804 -0.00037 4 2PY 0.00910 -0.04843 0.07967 0.16708 -0.14816 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.03808 -0.01422 0.17369 0.11069 0.17622 7 3PX -0.00570 -0.03776 -0.01180 -0.03339 -0.02000 8 3PY -0.00249 -0.02815 0.00845 0.02821 -0.03958 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.01164 0.01446 -0.00524 -0.01423 0.00578 11 4YY -0.00124 -0.00828 0.00766 0.00670 -0.00333 12 4ZZ -0.00944 -0.00699 -0.01421 -0.00415 -0.01101 13 4XY -0.00274 -0.00764 0.00260 0.01236 0.00150 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 O 1S -0.13063 -0.15224 0.02008 0.07014 0.02770 17 2S 0.28332 0.33491 -0.04854 -0.16607 -0.06526 18 2PX -0.02429 -0.03387 -0.15754 0.11118 -0.25563 19 2PY 0.08795 0.06286 -0.03189 0.08964 -0.05694 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.28482 0.35731 -0.04870 -0.20785 -0.08190 22 3PX -0.00830 -0.02406 -0.07440 0.04171 -0.12167 23 3PY 0.05353 0.03886 -0.01257 0.05194 -0.02363 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00331 0.00508 0.00568 -0.00036 0.00903 26 4YY 0.00798 0.00023 -0.00584 0.01012 -0.00426 27 4ZZ -0.00968 -0.00899 -0.00144 -0.00149 -0.00028 28 4XY 0.00054 -0.00170 -0.01578 0.00322 -0.01064 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 -0.08182 0.00001 0.11440 -0.12717 0.00000 32 2S 0.15775 -0.00002 -0.24027 0.26763 0.00001 33 2PX -0.08487 0.00000 -0.00735 0.08856 0.00001 34 2PY 0.00002 -0.12566 0.00000 -0.00004 0.22060 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.02768 -0.00001 -0.16903 0.25061 0.00001 37 3PX 0.01318 0.00000 -0.01337 0.03491 0.00000 38 3PY 0.00000 -0.00550 0.00000 -0.00001 0.05691 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00714 0.00000 0.00784 -0.00319 0.00000 41 4YY 0.00721 0.00000 -0.00401 -0.01312 0.00000 42 4ZZ -0.00992 0.00000 0.00180 0.00599 0.00000 43 4XY 0.00000 0.02465 0.00000 0.00000 -0.01938 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 C 1S -0.05905 0.04457 -0.13111 -0.06931 0.09834 47 2S 0.10913 -0.08547 0.26363 0.14011 -0.20415 48 2PX 0.07578 -0.07513 -0.00200 -0.11804 0.00032 49 2PY -0.00912 -0.04841 -0.07965 -0.16705 -0.14819 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.03808 0.01423 0.17368 0.11070 -0.17621 52 3PX -0.00569 0.03775 -0.01181 -0.03340 0.01999 53 3PY 0.00249 -0.02816 -0.00844 -0.02820 -0.03959 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.01164 -0.01446 -0.00524 -0.01423 -0.00578 56 4YY -0.00124 0.00828 0.00766 0.00671 0.00333 57 4ZZ -0.00944 0.00699 -0.01421 -0.00415 0.01101 58 4XY 0.00274 -0.00763 -0.00259 -0.01235 0.00150 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S 0.02442 0.00000 -0.07311 0.11670 0.00000 62 2S 0.00032 0.00000 -0.01480 0.03478 0.00000 63 6 H 1S 0.02442 0.00000 -0.07311 0.11670 0.00000 64 2S 0.00032 0.00000 -0.01480 0.03478 0.00000 65 7 O 1S -0.13064 0.15223 0.02007 0.07015 -0.02769 66 2S 0.28334 -0.33490 -0.04851 -0.16609 0.06522 67 2PX -0.02428 0.03384 -0.15756 0.11113 0.25563 68 2PY -0.08796 0.06286 0.03192 -0.08965 -0.05699 69 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 3S 0.28482 -0.35729 -0.04865 -0.20788 0.08184 71 3PX -0.00830 0.02405 -0.07441 0.04169 0.12167 72 3PY -0.05353 0.03885 0.01258 -0.05195 -0.02365 73 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XX 0.00331 -0.00508 0.00568 -0.00036 -0.00903 75 4YY 0.00798 -0.00023 -0.00584 0.01012 0.00426 76 4ZZ -0.00968 0.00899 -0.00144 -0.00149 0.00028 77 4XY -0.00054 -0.00170 0.01578 -0.00322 -0.01064 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.01212 -0.01367 0.07080 0.04648 -0.12714 81 2S -0.00538 0.01506 0.01192 0.01194 -0.05178 82 9 H 1S 0.01212 0.01367 0.07080 0.04648 0.12715 83 2S -0.00538 -0.01507 0.01192 0.01195 0.05179 11 12 13 14 15 O O O O O Eigenvalues -- -0.53874 -0.50186 -0.45166 -0.44338 -0.38921 1 1 C 1S -0.01161 0.00000 0.04071 -0.00695 -0.01452 2 2S 0.02393 0.00000 -0.08205 0.01998 0.03140 3 2PX -0.16070 0.00001 0.24591 0.22695 -0.00461 4 2PY -0.22567 0.00000 0.07645 -0.03415 0.31552 5 2PZ 0.00000 0.10490 -0.00001 -0.00001 0.00000 6 3S 0.05558 0.00000 -0.12845 0.01809 0.05111 7 3PX -0.04427 0.00000 0.07001 0.08009 -0.01057 8 3PY -0.06723 0.00000 0.00400 -0.01268 0.07107 9 3PZ 0.00000 0.04913 0.00000 0.00000 0.00000 10 4XX -0.00029 0.00000 0.00723 0.00316 -0.02071 11 4YY 0.00339 0.00000 -0.00512 -0.00249 0.00863 12 4ZZ -0.00006 0.00000 0.00091 -0.00318 0.00143 13 4XY -0.00466 0.00000 -0.03014 -0.00829 -0.01074 14 4XZ 0.00000 0.01004 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00211 0.00000 0.00000 0.00000 16 2 O 1S -0.03053 0.00000 -0.01637 0.02823 -0.04716 17 2S 0.07044 0.00000 0.03638 -0.06156 0.09317 18 2PX 0.00474 0.00000 -0.25683 -0.28542 0.10989 19 2PY -0.20523 0.00000 -0.02770 -0.02858 -0.26737 20 2PZ 0.00000 0.23593 0.00000 0.00000 -0.00002 21 3S 0.09881 -0.00001 0.08083 -0.12649 0.22053 22 3PX 0.01053 0.00000 -0.13105 -0.15477 0.07543 23 3PY -0.12104 0.00000 -0.00645 -0.01215 -0.16402 24 3PZ 0.00000 0.13759 0.00000 0.00000 -0.00001 25 4XX 0.01190 0.00000 -0.00343 0.01039 -0.00072 26 4YY -0.01811 0.00000 -0.00179 -0.00259 -0.01983 27 4ZZ 0.00432 0.00000 -0.00159 0.00150 -0.00121 28 4XY 0.01099 0.00000 -0.01129 -0.01136 -0.00003 29 4XZ 0.00000 -0.00078 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.01718 0.00000 0.00000 0.00000 31 3 C 1S -0.01431 0.00000 0.00000 -0.02873 0.04144 32 2S 0.03082 0.00000 0.00000 0.05868 -0.10330 33 2PX 0.21682 0.00000 -0.00009 0.31059 0.17988 34 2PY -0.00001 -0.00001 0.21092 0.00000 0.00002 35 2PZ 0.00000 0.38405 0.00001 0.00000 0.00000 36 3S 0.05117 0.00000 -0.00001 0.07979 -0.11382 37 3PX 0.07203 0.00000 -0.00003 0.11733 0.07704 38 3PY 0.00000 0.00000 0.09707 0.00002 0.00002 39 3PZ 0.00000 0.16583 0.00000 0.00000 0.00000 40 4XX -0.01445 0.00000 0.00000 0.01266 -0.01269 41 4YY -0.00207 0.00000 0.00001 -0.03559 0.01049 42 4ZZ 0.01291 0.00000 -0.00001 0.02311 0.00488 43 4XY 0.00000 0.00000 -0.00977 0.00000 0.00000 44 4XZ 0.00000 0.00664 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S -0.01162 0.00000 -0.04072 -0.00695 -0.01453 47 2S 0.02394 0.00000 0.08205 0.01999 0.03142 48 2PX -0.16067 0.00001 -0.24601 0.22679 -0.00470 49 2PY 0.22569 0.00001 0.07652 0.03415 -0.31551 50 2PZ 0.00000 0.10489 0.00000 -0.00001 0.00001 51 3S 0.05560 0.00000 0.12845 0.01811 0.05114 52 3PX -0.04425 0.00000 -0.07004 0.08006 -0.01060 53 3PY 0.06723 0.00000 0.00400 0.01268 -0.07106 54 3PZ 0.00000 0.04913 0.00000 0.00000 0.00000 55 4XX -0.00029 0.00000 -0.00724 0.00316 -0.02071 56 4YY 0.00339 0.00000 0.00513 -0.00248 0.00862 57 4ZZ -0.00006 0.00000 -0.00091 -0.00318 0.00143 58 4XY 0.00466 0.00000 -0.03015 0.00827 0.01074 59 4XZ 0.00000 0.01004 0.00000 0.00000 0.00000 60 4YZ 0.00000 -0.00212 0.00000 0.00000 0.00000 61 5 H 1S 0.07212 0.15945 -0.00004 0.14187 0.01270 62 2S 0.04623 0.09591 -0.00003 0.10039 0.03113 63 6 H 1S 0.07212 -0.15944 -0.00005 0.14187 0.01270 64 2S 0.04623 -0.09591 -0.00003 0.10039 0.03113 65 7 O 1S -0.03053 0.00000 0.01638 0.02822 -0.04715 66 2S 0.07044 0.00000 -0.03639 -0.06154 0.09316 67 2PX 0.00479 -0.00001 0.25697 -0.28524 0.10999 68 2PY 0.20523 0.00000 -0.02783 0.02870 0.26738 69 2PZ 0.00000 0.23595 0.00000 -0.00001 0.00002 70 3S 0.09882 0.00000 -0.08087 -0.12644 0.22050 71 3PX 0.01056 0.00000 0.13112 -0.15468 0.07549 72 3PY 0.12104 0.00000 -0.00652 0.01221 0.16403 73 3PZ 0.00000 0.13761 0.00000 0.00000 0.00001 74 4XX 0.01190 0.00000 0.00342 0.01040 -0.00072 75 4YY -0.01811 0.00000 0.00180 -0.00259 -0.01983 76 4ZZ 0.00432 0.00000 0.00159 0.00150 -0.00121 77 4XY -0.01100 0.00000 -0.01130 0.01135 0.00003 78 4XZ 0.00000 -0.00078 0.00000 0.00000 0.00000 79 4YZ 0.00000 -0.01718 0.00000 0.00000 0.00000 80 8 H 1S 0.14339 0.00000 0.19669 -0.07939 -0.13240 81 2S 0.08818 0.00000 0.15677 -0.06490 -0.13893 82 9 H 1S 0.14338 0.00000 -0.19662 -0.07949 -0.13244 83 2S 0.08817 0.00000 -0.15671 -0.06499 -0.13897 16 17 18 19 20 O O O O V Eigenvalues -- -0.35747 -0.35381 -0.34747 -0.19198 0.04242 1 1 C 1S -0.03267 0.00000 0.00000 0.00000 0.00000 2 2S 0.07562 0.00000 0.00001 0.00000 0.00000 3 2PX 0.09194 -0.00001 0.00001 -0.00001 0.00001 4 2PY -0.00252 0.00000 -0.00001 0.00000 0.00000 5 2PZ 0.00003 -0.27491 -0.12407 -0.31036 0.44563 6 3S 0.11500 0.00000 0.00001 0.00000 0.00002 7 3PX -0.02588 -0.00001 -0.00001 0.00000 0.00002 8 3PY 0.05684 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00002 -0.16216 -0.09316 -0.22911 0.62705 10 4XX 0.01293 0.00000 0.00000 0.00000 0.00000 11 4YY -0.01293 0.00000 0.00000 0.00000 0.00000 12 4ZZ -0.00305 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00437 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.00891 -0.01460 0.01537 -0.00794 15 4YZ 0.00000 -0.00819 0.01032 -0.02022 -0.02421 16 2 O 1S 0.04068 0.00000 0.00001 0.00000 0.00000 17 2S -0.08408 -0.00001 -0.00001 0.00000 0.00000 18 2PX -0.07166 0.00000 -0.00002 0.00001 0.00001 19 2PY 0.43683 0.00003 0.00007 0.00000 0.00000 20 2PZ 0.00008 -0.20965 -0.44166 0.34780 -0.18780 21 3S -0.14315 -0.00001 -0.00002 -0.00001 0.00000 22 3PX -0.05497 0.00000 -0.00001 0.00001 0.00001 23 3PY 0.29134 0.00002 0.00005 0.00000 0.00000 24 3PZ 0.00005 -0.13897 -0.31007 0.28646 -0.21683 25 4XX 0.00003 0.00000 0.00000 0.00000 0.00000 26 4YY 0.02165 0.00000 0.00000 0.00000 0.00000 27 4ZZ -0.00320 0.00000 0.00000 0.00000 0.00000 28 4XY -0.00889 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.01503 0.00768 0.00101 -0.01699 30 4YZ 0.00000 -0.00752 -0.01801 0.00824 -0.00536 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S -0.00001 0.00000 0.00000 0.00000 0.00000 33 2PX -0.00005 0.00000 0.00000 0.00000 0.00000 34 2PY -0.19240 -0.00002 -0.00002 0.00000 0.00001 35 2PZ -0.00002 0.28289 -0.00036 -0.08912 0.00001 36 3S 0.00000 0.00000 0.00001 0.00000 -0.00001 37 3PX -0.00002 0.00000 0.00000 0.00000 -0.00001 38 3PY -0.00872 0.00000 0.00000 0.00000 0.00002 39 3PZ 0.00000 0.06792 -0.00008 0.03626 0.00002 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 0.02625 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.03092 -0.00004 -0.02569 0.00000 45 4YZ 0.00000 0.00003 0.02728 0.00000 0.01826 46 4 C 1S 0.03267 0.00000 0.00001 0.00000 0.00000 47 2S -0.07563 -0.00001 -0.00001 0.00000 0.00000 48 2PX -0.09200 -0.00001 -0.00001 0.00000 0.00001 49 2PY -0.00249 0.00000 0.00001 0.00000 0.00000 50 2PZ 0.00000 -0.27459 0.12475 -0.31040 -0.44561 51 3S -0.11503 -0.00001 -0.00002 0.00000 0.00002 52 3PX 0.02585 0.00000 0.00001 -0.00001 0.00001 53 3PY 0.05684 0.00000 0.00001 0.00000 0.00001 54 3PZ 0.00000 -0.16193 0.09357 -0.22914 -0.62703 55 4XX -0.01292 0.00000 0.00000 0.00000 0.00000 56 4YY 0.01293 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00305 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00437 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 -0.00887 0.01462 0.01537 0.00793 60 4YZ 0.00000 0.00822 0.01030 0.02021 -0.02422 61 5 H 1S -0.00003 0.17284 -0.00023 -0.10771 0.00000 62 2S -0.00003 0.18292 -0.00025 -0.18022 -0.00001 63 6 H 1S -0.00001 -0.17284 0.00023 0.10771 0.00000 64 2S -0.00001 -0.18292 0.00025 0.18021 0.00004 65 7 O 1S -0.04068 0.00000 0.00000 0.00000 0.00000 66 2S 0.08409 0.00001 0.00001 0.00000 0.00000 67 2PX 0.07179 0.00000 0.00000 0.00000 0.00001 68 2PY 0.43678 0.00003 0.00005 0.00000 0.00001 69 2PZ -0.00004 -0.20854 0.44218 0.34780 0.18776 70 3S 0.14319 0.00001 0.00001 0.00001 -0.00003 71 3PX 0.05506 0.00000 0.00000 0.00000 0.00001 72 3PY 0.29131 0.00002 0.00003 0.00000 0.00001 73 3PZ -0.00003 -0.13820 0.31042 0.28645 0.21678 74 4XX -0.00004 0.00000 0.00000 0.00000 0.00000 75 4YY -0.02165 0.00000 0.00000 0.00000 0.00000 76 4ZZ 0.00320 0.00000 0.00000 0.00000 0.00000 77 4XY -0.00889 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.01501 -0.00771 0.00101 0.01699 79 4YZ 0.00000 0.00747 -0.01803 -0.00824 -0.00536 80 8 H 1S 0.00081 0.00000 0.00000 0.00000 0.00000 81 2S 0.02065 0.00000 0.00001 -0.00001 0.00000 82 9 H 1S -0.00078 0.00000 0.00001 0.00000 0.00000 83 2S -0.02062 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 V V V V V Eigenvalues -- 0.11205 0.11862 0.12951 0.14385 0.16597 1 1 C 1S 0.06163 -0.02096 0.00413 -0.06844 0.07854 2 2S -0.14209 0.07114 0.01606 0.08766 -0.15261 3 2PX -0.06951 -0.08906 0.29623 0.07240 0.19415 4 2PY 0.12655 -0.06957 0.09435 -0.16318 0.03564 5 2PZ 0.00000 0.00001 -0.00001 -0.00001 0.00000 6 3S -0.33870 0.28501 -0.37436 1.19915 -0.96311 7 3PX 0.18148 -0.27850 0.63512 0.26654 0.98624 8 3PY 0.54560 -0.13727 0.18549 -0.61044 0.28328 9 3PZ -0.00002 0.00002 -0.00002 -0.00003 0.00000 10 4XX 0.01726 -0.00084 -0.01414 -0.02348 0.00782 11 4YY -0.00145 0.00192 0.01207 0.00873 0.01858 12 4ZZ -0.00433 -0.00031 0.00445 0.01036 -0.00223 13 4XY 0.00380 -0.01047 0.03207 0.01277 -0.01582 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 O 1S -0.07356 -0.00816 0.02533 0.07649 0.03835 17 2S 0.12376 0.02985 -0.05135 -0.09622 -0.01265 18 2PX 0.05808 -0.05369 0.16468 0.16693 -0.15519 19 2PY 0.12567 0.02160 -0.04768 -0.13342 -0.02408 20 2PZ 0.00001 0.00000 0.00000 0.00000 0.00004 21 3S 0.77937 0.09984 -0.26761 -1.02706 -0.70224 22 3PX 0.13833 -0.14203 0.22133 0.36139 -0.15166 23 3PY 0.21015 0.09103 -0.08391 -0.29405 -0.20038 24 3PZ 0.00001 0.00000 0.00000 -0.00001 0.00007 25 4XX -0.04137 0.01847 0.01003 0.02578 0.02286 26 4YY -0.00570 0.00506 0.00521 0.01963 0.02108 27 4ZZ -0.01924 -0.00620 -0.00045 0.04115 0.02284 28 4XY 0.00324 0.00446 -0.00483 0.01221 0.00611 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 31 3 C 1S -0.00001 -0.11020 -0.02664 -0.04138 -0.00007 32 2S 0.00001 0.18623 0.02685 0.05836 0.00011 33 2PX 0.00031 0.25433 0.18561 -0.17354 -0.00013 34 2PY 0.38434 -0.00014 -0.00020 0.00000 -0.26061 35 2PZ 0.00001 0.00000 0.00000 -0.00001 -0.00021 36 3S 0.00049 1.66280 0.58782 0.36973 0.00079 37 3PX 0.00079 0.72774 0.55363 -0.55473 -0.00032 38 3PY 0.96234 -0.00041 -0.00061 0.00008 -0.65637 39 3PZ 0.00001 0.00001 0.00001 -0.00003 -0.00054 40 4XX 0.00000 -0.00775 -0.00079 -0.01947 -0.00001 41 4YY 0.00001 -0.00516 0.01014 0.00408 -0.00001 42 4ZZ -0.00002 -0.01636 -0.01213 0.00894 0.00001 43 4XY 0.03309 -0.00001 -0.00002 0.00000 -0.01290 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 C 1S -0.06165 -0.02093 0.00424 -0.06844 -0.07851 47 2S 0.14219 0.07108 0.01580 0.08767 0.15254 48 2PX 0.06990 -0.08908 0.29625 0.07251 -0.19402 49 2PY 0.12655 0.06950 -0.09453 0.16320 0.03552 50 2PZ 0.00000 0.00000 0.00001 0.00001 0.00000 51 3S 0.33857 0.28487 -0.37511 1.19906 0.96271 52 3PX -0.18075 -0.27834 0.63577 0.26685 -0.98587 53 3PY 0.54554 0.13705 -0.18652 0.61044 0.28327 54 3PZ 0.00001 -0.00001 0.00001 0.00002 0.00000 55 4XX -0.01728 -0.00083 -0.01412 -0.02348 -0.00783 56 4YY 0.00146 0.00192 0.01209 0.00874 -0.01857 57 4ZZ 0.00433 -0.00031 0.00444 0.01036 0.00223 58 4XY 0.00377 0.01047 -0.03206 -0.01276 -0.01582 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S -0.00006 -0.05130 -0.04982 -0.02285 0.00004 62 2S -0.00067 -1.25475 -0.63703 0.08947 0.00037 63 6 H 1S -0.00006 -0.05130 -0.04982 -0.02286 -0.00001 64 2S -0.00065 -1.25476 -0.63703 0.08942 -0.00087 65 7 O 1S 0.07357 -0.00820 0.02525 0.07650 -0.03830 66 2S -0.12378 0.02991 -0.05120 -0.09623 0.01258 67 2PX -0.05778 -0.05367 0.16472 0.16699 0.15508 68 2PY 0.12557 -0.02166 0.04750 0.13340 -0.02382 69 2PZ -0.00001 0.00000 0.00000 0.00000 0.00004 70 3S -0.77944 0.10029 -0.26681 -1.02723 0.70153 71 3PX -0.13796 -0.14194 0.22151 0.36148 0.15147 72 3PY 0.20998 -0.09114 0.08367 0.29405 -0.19987 73 3PZ -0.00001 0.00000 -0.00001 0.00000 0.00009 74 4XX 0.04140 0.01845 0.00999 0.02578 -0.02285 75 4YY 0.00570 0.00506 0.00521 0.01964 -0.02106 76 4ZZ 0.01923 -0.00622 -0.00047 0.04115 -0.02281 77 4XY 0.00324 -0.00446 0.00482 -0.01221 0.00610 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S -0.08575 -0.03929 0.07330 -0.01733 -0.01741 81 2S -0.85856 -0.59564 1.03623 -0.82200 -1.46440 82 9 H 1S 0.08585 -0.03934 0.07317 -0.01734 0.01738 83 2S 0.85937 -0.59609 1.03447 -0.82210 1.46515 26 27 28 29 30 V V V V V Eigenvalues -- 0.16702 0.19003 0.32781 0.39142 0.48386 1 1 C 1S -0.00003 0.04048 -0.00621 -0.11510 0.01391 2 2S 0.00006 -0.09648 -0.00894 0.08845 0.27934 3 2PX -0.00008 -0.04774 -0.18393 0.26051 -0.28681 4 2PY -0.00001 0.14429 0.16510 0.14671 0.33752 5 2PZ -0.00719 0.00000 0.00000 -0.00001 0.00000 6 3S 0.00037 -0.48213 1.31685 3.33545 -0.14115 7 3PX -0.00039 -0.08484 -1.02737 1.46076 0.41906 8 3PY -0.00010 0.16391 1.89918 2.35343 -0.45221 9 3PZ 0.00779 0.00001 0.00001 -0.00005 0.00000 10 4XX 0.00000 -0.00101 0.01607 0.00145 0.02853 11 4YY -0.00001 0.00266 -0.01363 -0.03279 0.08175 12 4ZZ 0.00000 -0.00027 -0.01125 0.01564 -0.03106 13 4XY 0.00001 -0.01679 0.00552 -0.00233 -0.00631 14 4XZ -0.00196 0.00000 0.00000 0.00000 0.00000 15 4YZ -0.00791 0.00000 0.00000 0.00000 0.00000 16 2 O 1S -0.00002 0.04053 -0.02776 0.03967 -0.01682 17 2S 0.00001 -0.04597 0.05516 -0.02170 -0.01981 18 2PX 0.00007 -0.22380 -0.27016 0.21530 -0.11640 19 2PY 0.00002 -0.25014 -0.07831 0.00382 -0.05056 20 2PZ 0.09892 0.00000 0.00001 0.00000 0.00000 21 3S 0.00033 -0.60795 0.39249 -0.99308 0.45619 22 3PX 0.00007 -0.40088 -0.71801 0.36376 0.05425 23 3PY 0.00010 -0.51192 -0.17466 -0.36783 0.36218 24 3PZ 0.20776 0.00000 0.00001 -0.00001 0.00000 25 4XX -0.00001 0.00124 0.00479 0.00993 -0.04868 26 4YY -0.00001 0.01697 -0.01610 -0.00423 0.05861 27 4ZZ -0.00001 0.02656 -0.00456 0.03781 -0.05244 28 4XY 0.00000 0.00972 -0.02512 -0.04224 0.04243 29 4XZ -0.00487 0.00000 0.00000 0.00000 0.00000 30 4YZ -0.01230 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00001 -0.13647 0.00000 -0.00001 -0.00211 32 2S -0.00001 0.22886 0.00002 0.00000 0.33456 33 2PX 0.00002 -0.27813 -0.00004 0.00007 -0.50361 34 2PY 0.00011 0.00017 -0.05631 0.43900 -0.00005 35 2PZ -0.50837 -0.00002 0.00000 0.00000 -0.00001 36 3S -0.00006 1.73380 -0.00017 0.00019 -0.92956 37 3PX 0.00006 -0.98082 0.00000 -0.00013 1.29675 38 3PY 0.00029 0.00077 -0.96999 -0.42998 0.00010 39 3PZ -1.30618 -0.00005 -0.00002 -0.00001 0.00002 40 4XX 0.00000 -0.00684 0.00000 0.00000 0.03445 41 4YY 0.00000 -0.03489 0.00000 -0.00001 -0.04247 42 4ZZ 0.00000 0.03575 0.00000 0.00001 -0.00579 43 4XY 0.00001 0.00001 -0.01203 0.02725 0.00000 44 4XZ 0.01203 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00003 0.04051 0.00622 0.11510 0.01392 47 2S -0.00006 -0.09655 0.00899 -0.08849 0.27935 48 2PX 0.00008 -0.04755 0.18396 -0.26052 -0.28692 49 2PY -0.00002 -0.14426 0.16505 0.14672 -0.33742 50 2PZ -0.00721 0.00000 0.00000 0.00000 0.00000 51 3S -0.00040 -0.48262 -1.31716 -3.33509 -0.14128 52 3PX 0.00040 -0.08395 1.02734 -1.46045 0.41903 53 3PY -0.00013 -0.16395 1.89894 2.35379 0.45219 54 3PZ 0.00775 -0.00001 -0.00003 -0.00001 0.00000 55 4XX 0.00000 -0.00101 -0.01607 -0.00144 0.02854 56 4YY 0.00001 0.00267 0.01364 0.03278 0.08176 57 4ZZ 0.00000 -0.00027 0.01125 -0.01564 -0.03107 58 4XY 0.00001 0.01680 0.00553 -0.00232 0.00631 59 4XZ -0.00196 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00791 0.00000 0.00000 0.00000 0.00000 61 5 H 1S 0.06127 0.04668 0.00001 0.00001 -0.06117 62 2S 1.52489 -0.25547 0.00002 -0.00005 -0.10313 63 6 H 1S -0.06127 0.04668 0.00001 0.00002 -0.06116 64 2S -1.52487 -0.25555 0.00001 -0.00006 -0.10314 65 7 O 1S 0.00001 0.04062 0.02774 -0.03966 -0.01682 66 2S 0.00000 -0.04604 -0.05516 0.02170 -0.01979 67 2PX -0.00006 -0.22390 0.27013 -0.21533 -0.11643 68 2PY 0.00000 0.25023 -0.07832 0.00387 0.05055 69 2PZ 0.09896 0.00001 0.00000 0.00000 0.00000 70 3S -0.00026 -0.60936 -0.39197 0.99269 0.45616 71 3PX -0.00006 -0.40103 0.71788 -0.36379 0.05409 72 3PY 0.00006 0.51235 -0.17485 -0.36756 -0.36216 73 3PZ 0.20783 0.00001 0.00001 0.00000 0.00000 74 4XX 0.00001 0.00128 -0.00480 -0.00993 -0.04869 75 4YY 0.00001 0.01700 0.01610 0.00424 0.05863 76 4ZZ 0.00001 0.02660 0.00454 -0.03778 -0.05244 77 4XY 0.00000 -0.00972 -0.02511 -0.04224 -0.04240 78 4XZ -0.00487 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.01230 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.00001 -0.04553 -0.06554 0.12630 0.17689 81 2S 0.00060 0.37173 -0.16098 -1.24803 -0.00261 82 9 H 1S -0.00001 -0.04550 0.06557 -0.12628 0.17681 83 2S -0.00058 0.37080 0.16091 1.24784 -0.00241 31 32 33 34 35 V V V V V Eigenvalues -- 0.51811 0.52615 0.54661 0.58589 0.60587 1 1 C 1S 0.00000 -0.03746 -0.06396 -0.02172 -0.04355 2 2S 0.00001 0.01310 0.12260 -0.64516 -0.27382 3 2PX -0.00001 0.27885 0.15205 -0.21932 -0.50912 4 2PY 0.00002 -0.28109 0.10024 0.05692 0.48707 5 2PZ 0.64979 0.00006 0.00002 0.00001 0.00002 6 3S 0.00001 -0.25839 1.52268 1.14431 1.36722 7 3PX 0.00002 -0.22639 0.33910 0.54899 1.35350 8 3PY -0.00004 0.57551 1.18618 -0.21433 -0.03216 9 3PZ -0.60706 -0.00005 -0.00004 -0.00001 -0.00005 10 4XX 0.00001 -0.05046 -0.02682 -0.04740 0.04952 11 4YY 0.00000 -0.00982 -0.01650 -0.07310 -0.11097 12 4ZZ 0.00000 0.01352 0.02538 0.01066 0.01520 13 4XY 0.00000 0.02726 -0.02275 -0.10781 -0.01422 14 4XZ 0.01339 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.03443 0.00000 0.00000 0.00000 0.00000 16 2 O 1S 0.00000 0.00479 0.01084 0.01215 0.00691 17 2S 0.00002 -0.26284 -0.11739 -0.03048 -0.01565 18 2PX 0.00000 0.04611 0.02696 -0.08806 -0.15702 19 2PY 0.00002 -0.26839 -0.28187 0.22082 0.12536 20 2PZ 0.12386 0.00000 0.00000 0.00000 -0.00001 21 3S -0.00009 1.01990 0.45518 -0.31760 -0.66007 22 3PX 0.00001 -0.09917 0.29631 0.26148 0.30200 23 3PY -0.00003 0.27602 0.02058 -0.10957 -0.15544 24 3PZ 0.15940 0.00002 0.00001 -0.00001 -0.00001 25 4XX 0.00000 -0.01001 0.03550 -0.05301 -0.11206 26 4YY 0.00000 -0.00617 -0.00508 -0.00916 0.01283 27 4ZZ 0.00001 -0.12457 -0.04923 0.02756 0.03762 28 4XY 0.00000 0.00897 0.06224 0.04771 0.04412 29 4XZ -0.02222 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00623 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 -0.02980 0.00002 0.00852 0.00001 32 2S -0.00003 0.33408 -0.00023 0.00765 -0.00001 33 2PX 0.00005 -0.68987 0.00025 -0.14494 -0.00001 34 2PY 0.00001 -0.00022 -0.85092 0.00001 -0.11334 35 2PZ 0.25391 0.00001 -0.00001 -0.00001 -0.00003 36 3S 0.00005 -0.58421 0.00034 -0.04857 -0.00001 37 3PX -0.00011 1.42830 -0.00041 0.86587 0.00025 38 3PY -0.00001 0.00042 1.47144 -0.00015 0.20131 39 3PZ -0.63400 -0.00003 0.00002 0.00004 0.00007 40 4XX 0.00000 0.00361 0.00000 0.04432 0.00002 41 4YY 0.00000 -0.04077 0.00003 0.01871 0.00001 42 4ZZ 0.00000 -0.01484 -0.00001 -0.05075 -0.00002 43 4XY 0.00000 -0.00001 -0.07920 -0.00002 0.02711 44 4XZ 0.04944 0.00000 0.00000 0.00000 -0.00001 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 -0.03740 0.06398 -0.02175 0.04355 47 2S 0.00001 0.01304 -0.12267 -0.64535 0.27330 48 2PX -0.00002 0.27885 -0.15219 -0.21968 0.50899 49 2PY -0.00002 0.28114 0.10020 -0.05722 0.48694 50 2PZ 0.64976 0.00004 0.00000 0.00002 0.00000 51 3S 0.00000 -0.26019 -1.52247 1.14495 -1.36630 52 3PX 0.00001 -0.22732 -0.33885 0.55003 -1.35318 53 3PY 0.00004 -0.57430 1.18639 0.21461 -0.03179 54 3PZ -0.60701 -0.00004 -0.00001 -0.00003 0.00000 55 4XX 0.00000 -0.05045 0.02685 -0.04735 -0.04954 56 4YY 0.00000 -0.00981 0.01649 -0.07319 0.11092 57 4ZZ 0.00000 0.01350 -0.02538 0.01067 -0.01520 58 4XY 0.00000 -0.02726 -0.02277 0.10781 -0.01411 59 4XZ 0.01338 0.00000 0.00000 0.00000 0.00000 60 4YZ -0.03443 0.00000 0.00000 0.00000 0.00000 61 5 H 1S 0.17318 -0.13854 0.00003 -0.19408 -0.00008 62 2S 0.13219 -0.16780 0.00005 -0.18731 -0.00006 63 6 H 1S -0.17315 -0.13857 0.00004 -0.19406 -0.00004 64 2S -0.13216 -0.16782 0.00005 -0.18731 -0.00003 65 7 O 1S 0.00000 0.00478 -0.01084 0.01216 -0.00691 66 2S 0.00002 -0.26278 0.11757 -0.03049 0.01568 67 2PX 0.00000 0.04610 -0.02698 -0.08815 0.15694 68 2PY -0.00002 0.26823 -0.28205 -0.22093 0.12515 69 2PZ 0.12387 0.00001 0.00000 0.00000 -0.00001 70 3S -0.00007 1.01995 -0.45590 -0.31806 0.65975 71 3PX 0.00000 -0.09960 -0.29622 0.26175 -0.30190 72 3PY 0.00002 -0.27607 0.02083 0.10965 -0.15529 73 3PZ 0.15940 0.00001 0.00000 0.00000 -0.00001 74 4XX 0.00000 -0.01004 -0.03549 -0.05310 0.11202 75 4YY 0.00000 -0.00616 0.00506 -0.00914 -0.01285 76 4ZZ 0.00001 -0.12455 0.04932 0.02759 -0.03758 77 4XY 0.00000 -0.00893 0.06229 -0.04772 0.04407 78 4XZ -0.02221 0.00000 0.00000 0.00000 0.00000 79 4YZ -0.00623 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.00001 -0.13416 0.15258 -0.41902 0.23073 81 2S -0.00002 0.23956 -0.59238 0.25973 -0.34402 82 9 H 1S 0.00002 -0.13427 -0.15241 -0.41886 -0.23100 83 2S -0.00002 0.24019 0.59215 0.25959 0.34410 36 37 38 39 40 V V V V V Eigenvalues -- 0.62259 0.67071 0.73050 0.81340 0.81347 1 1 C 1S 0.00000 0.00001 -0.00205 -0.02296 -0.00031 2 2S -0.00001 -0.00001 0.32023 -0.34029 -0.00458 3 2PX 0.00000 0.00001 0.34815 -0.18303 -0.00243 4 2PY 0.00000 -0.00004 0.26362 -0.04314 -0.00053 5 2PZ 0.75344 0.30242 0.00001 0.00025 -0.01917 6 3S 0.00001 -0.00001 0.19468 0.39009 0.00508 7 3PX 0.00000 0.00000 -0.87829 0.35242 0.00455 8 3PY -0.00001 0.00007 -0.93826 0.08251 0.00090 9 3PZ -1.26248 -0.40082 0.00000 0.00011 -0.00787 10 4XX 0.00000 0.00000 -0.06671 -0.08154 -0.00109 11 4YY 0.00000 0.00001 0.06706 -0.03697 -0.00051 12 4ZZ 0.00000 -0.00001 0.00221 0.04025 0.00054 13 4XY 0.00000 0.00001 -0.04951 0.03109 0.00042 14 4XZ 0.02246 0.04362 0.00000 -0.00043 0.03248 15 4YZ -0.01614 0.05992 0.00000 -0.00005 0.00373 16 2 O 1S 0.00000 0.00000 0.00067 -0.00940 -0.00013 17 2S 0.00000 0.00002 0.05820 0.30571 0.00409 18 2PX 0.00000 0.00000 0.18554 0.29673 0.00397 19 2PY 0.00001 -0.00001 0.14027 -0.15750 -0.00212 20 2PZ 0.06948 -0.24433 -0.00002 -0.00157 0.11765 21 3S -0.00003 -0.00003 0.10115 -0.42039 -0.00559 22 3PX 0.00001 -0.00001 -0.15849 -0.23002 -0.00309 23 3PY -0.00001 0.00000 0.11046 0.25195 0.00340 24 3PZ 0.11507 -0.04411 0.00001 0.00365 -0.27273 25 4XX 0.00000 0.00001 0.09748 0.03547 0.00047 26 4YY 0.00000 0.00001 -0.01510 0.14654 0.00197 27 4ZZ 0.00000 0.00001 -0.02014 0.09877 0.00132 28 4XY 0.00000 0.00000 0.03588 0.00081 0.00001 29 4XZ -0.03073 -0.00119 0.00000 0.00067 -0.04967 30 4YZ 0.03360 0.02962 0.00000 0.00070 -0.05236 31 3 C 1S 0.00000 0.00000 0.01722 0.07777 0.00104 32 2S 0.00000 0.00000 0.38912 -0.11714 -0.00160 33 2PX 0.00000 0.00001 -0.00664 -0.26505 -0.00354 34 2PY 0.00001 0.00001 -0.00008 0.00004 0.00002 35 2PZ -0.00003 -0.63936 -0.00004 0.01163 -0.86698 36 3S 0.00000 0.00000 -0.79253 -0.02297 -0.00025 37 3PX 0.00000 -0.00004 -0.79737 0.71858 0.00964 38 3PY -0.00002 -0.00004 0.00029 -0.00013 -0.00003 39 3PZ 0.00007 1.83963 0.00010 -0.02341 1.74401 40 4XX 0.00000 0.00001 -0.07007 0.08217 0.00110 41 4YY 0.00000 0.00000 0.11449 -0.09006 -0.00121 42 4ZZ 0.00000 0.00000 0.04809 0.07144 0.00096 43 4XY 0.00000 0.00000 0.00000 -0.00002 0.00000 44 4XZ 0.00000 -0.10449 0.00000 -0.00251 0.18716 45 4YZ -0.00295 0.00001 0.00000 0.00000 -0.00003 46 4 C 1S 0.00000 0.00000 -0.00202 -0.02297 -0.00031 47 2S -0.00001 0.00000 0.32015 -0.34026 -0.00458 48 2PX -0.00001 -0.00002 0.34809 -0.18334 -0.00250 49 2PY -0.00001 -0.00003 -0.26363 0.04358 0.00063 50 2PZ -0.75346 0.30243 0.00000 0.00025 -0.01913 51 3S 0.00002 -0.00001 0.19439 0.39173 0.00544 52 3PX 0.00002 0.00002 -0.87815 0.35420 0.00496 53 3PY 0.00001 0.00003 0.93858 -0.08461 -0.00137 54 3PZ 1.26249 -0.40083 -0.00001 0.00011 -0.00796 55 4XX 0.00000 0.00000 -0.06668 -0.08154 -0.00109 56 4YY 0.00000 -0.00001 0.06707 -0.03686 -0.00049 57 4ZZ 0.00000 0.00000 0.00219 0.04024 0.00054 58 4XY 0.00000 0.00000 0.04953 -0.03106 -0.00042 59 4XZ -0.02246 0.04361 0.00000 -0.00044 0.03248 60 4YZ -0.01613 -0.05992 0.00000 0.00005 -0.00373 61 5 H 1S 0.00001 -0.36184 0.18840 0.58420 0.65324 62 2S -0.00004 -0.57133 0.44341 -0.57656 -1.60483 63 6 H 1S -0.00001 0.36186 0.18838 0.60149 -0.63735 64 2S 0.00004 0.57132 0.44356 -0.61940 1.58874 65 7 O 1S 0.00000 0.00000 0.00067 -0.00939 -0.00013 66 2S 0.00000 0.00000 0.05824 0.30572 0.00410 67 2PX 0.00000 0.00000 0.18548 0.29668 0.00396 68 2PY 0.00000 0.00001 -0.14037 0.15743 0.00211 69 2PZ -0.06949 -0.24437 0.00000 -0.00156 0.11763 70 3S -0.00001 0.00000 0.10095 -0.42089 -0.00571 71 3PX 0.00001 0.00001 -0.15865 -0.22978 -0.00305 72 3PY 0.00000 0.00000 -0.11034 -0.25166 -0.00335 73 3PZ -0.11508 -0.04412 -0.00001 0.00365 -0.27271 74 4XX 0.00000 -0.00001 0.09746 0.03546 0.00047 75 4YY 0.00000 0.00000 -0.01510 0.14652 0.00196 76 4ZZ 0.00000 0.00000 -0.02013 0.09878 0.00133 77 4XY 0.00000 0.00000 -0.03588 -0.00084 -0.00002 78 4XZ 0.03072 -0.00120 0.00000 0.00066 -0.04968 79 4YZ 0.03359 -0.02961 0.00000 -0.00070 0.05238 80 8 H 1S -0.00001 0.00000 -0.36604 -0.06899 -0.00092 81 2S 0.00001 -0.00001 -0.51706 0.14412 0.00209 82 9 H 1S 0.00000 0.00005 -0.36616 -0.06890 -0.00090 83 2S 0.00000 0.00000 -0.51689 0.14269 0.00175 41 42 43 44 45 V V V V V Eigenvalues -- 0.82909 0.86855 0.89962 0.97004 1.00043 1 1 C 1S -0.00615 0.01541 0.01285 0.00000 0.01372 2 2S 0.03237 -0.78807 0.17327 -0.00001 0.33064 3 2PX -0.53906 0.39213 0.13473 -0.00001 0.03542 4 2PY -0.66383 0.39675 0.01231 0.00000 0.01363 5 2PZ 0.00000 -0.00001 -0.00001 0.06551 -0.00001 6 3S 2.13395 1.86672 -0.21196 -0.00011 0.60051 7 3PX 2.65234 -0.91017 -0.23491 -0.00006 1.55441 8 3PY 3.00644 -1.05034 0.02907 -0.00008 1.12386 9 3PZ -0.00005 0.00002 0.00001 -0.44940 -0.00005 10 4XX -0.01586 -0.00210 0.08231 -0.00001 0.15945 11 4YY 0.14628 -0.03668 0.01262 0.00000 0.02599 12 4ZZ -0.01287 -0.06826 -0.03669 0.00000 -0.04557 13 4XY -0.02384 0.12377 0.00526 0.00000 0.05358 14 4XZ 0.00000 0.00000 0.00000 -0.00193 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.01331 0.00000 16 2 O 1S 0.00651 -0.01176 0.00282 0.00000 0.00708 17 2S 0.07914 -0.06179 -0.24490 0.00003 -0.39212 18 2PX -0.03413 -0.02960 -0.09360 0.00002 -0.22466 19 2PY 0.03158 -0.05934 0.30401 -0.00002 0.25737 20 2PZ 0.00001 0.00001 -0.00001 -0.66397 -0.00003 21 3S -0.81569 0.25224 0.17033 -0.00004 0.44539 22 3PX 0.19548 0.05070 -0.03633 -0.00004 0.70254 23 3PY -0.29543 0.33125 -0.51049 0.00004 -0.58453 24 3PZ -0.00003 0.00000 0.00000 0.86078 0.00003 25 4XX 0.02019 -0.06865 -0.10028 0.00001 -0.17400 26 4YY -0.02651 0.03797 -0.07853 0.00001 -0.05126 27 4ZZ 0.04978 -0.03084 -0.08222 0.00001 -0.12986 28 4XY 0.06647 -0.02401 -0.06202 0.00000 -0.04038 29 4XZ 0.00000 0.00000 0.00000 0.05569 0.00000 30 4YZ 0.00000 0.00000 0.00000 -0.00774 0.00000 31 3 C 1S 0.00003 -0.01365 -0.00193 0.00000 0.00001 32 2S -0.00006 -0.03290 -1.19898 0.00000 0.00010 33 2PX -0.00007 -0.01964 -0.53104 0.00001 0.00001 34 2PY -0.04426 -0.00002 0.00007 0.00002 -0.27283 35 2PZ -0.00005 0.00001 0.00000 -0.00003 0.00000 36 3S 0.00000 -0.04518 3.14310 -0.00001 -0.00026 37 3PX 0.00025 0.16821 0.41375 0.00001 0.00006 38 3PY 0.12112 0.00000 -0.00005 -0.00006 0.96465 39 3PZ 0.00007 -0.00002 0.00000 0.00006 -0.00001 40 4XX 0.00002 0.04255 -0.03994 0.00000 0.00001 41 4YY -0.00002 -0.04167 -0.07270 0.00000 0.00000 42 4ZZ 0.00002 -0.04074 0.01994 0.00000 0.00001 43 4XY 0.02379 0.00000 -0.00002 0.00000 0.03180 44 4XZ 0.00001 0.00000 0.00000 -0.00002 0.00000 45 4YZ 0.00000 0.00000 0.00000 -0.11464 -0.00001 46 4 C 1S 0.00614 0.01540 0.01285 0.00000 -0.01373 47 2S -0.03247 -0.78810 0.17323 -0.00001 -0.33051 48 2PX 0.53878 0.39212 0.13475 0.00000 -0.03550 49 2PY -0.66387 -0.39690 -0.01231 0.00001 0.01365 50 2PZ -0.00001 0.00000 0.00000 -0.06550 -0.00001 51 3S -2.13370 1.86626 -0.21205 0.00011 -0.60055 52 3PX -2.65156 -0.91055 -0.23522 0.00008 -1.55410 53 3PY 3.00679 1.05110 -0.02899 -0.00010 1.12413 54 3PZ 0.00000 0.00001 0.00000 0.44934 0.00003 55 4XX 0.01580 -0.00215 0.08228 0.00001 -0.15943 56 4YY -0.14628 -0.03669 0.01262 0.00000 -0.02600 57 4ZZ 0.01290 -0.06824 -0.03668 0.00000 0.04558 58 4XY -0.02386 -0.12377 -0.00527 0.00000 0.05361 59 4XZ 0.00000 0.00000 0.00000 0.00193 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.01331 0.00000 61 5 H 1S 0.00024 -0.05557 0.40426 0.00003 0.00004 62 2S -0.00029 -0.00515 -1.21376 -0.00008 0.00007 63 6 H 1S 0.00014 -0.05556 0.40427 -0.00004 0.00003 64 2S -0.00011 -0.00519 -1.21379 0.00008 0.00005 65 7 O 1S -0.00652 -0.01177 0.00282 0.00000 -0.00708 66 2S -0.07892 -0.06181 -0.24490 -0.00004 0.39217 67 2PX 0.03433 -0.02955 -0.09359 -0.00002 0.22479 68 2PY 0.03165 0.05936 -0.30400 -0.00002 0.25735 69 2PZ 0.00001 0.00000 0.00000 0.66388 0.00005 70 3S 0.81522 0.25247 0.17038 0.00005 -0.44552 71 3PX -0.19567 0.05057 -0.03643 0.00005 -0.70267 72 3PY -0.29547 -0.33136 0.51048 0.00004 -0.58445 73 3PZ -0.00002 0.00000 0.00000 -0.86065 -0.00006 74 4XX -0.02014 -0.06864 -0.10026 -0.00002 0.17399 75 4YY 0.02658 0.03795 -0.07854 -0.00001 0.05130 76 4ZZ -0.04969 -0.03086 -0.08222 -0.00001 0.12987 77 4XY 0.06646 0.02403 0.06203 0.00000 -0.04041 78 4XZ -0.00001 0.00000 0.00000 -0.05570 -0.00001 79 4YZ 0.00000 0.00000 0.00000 -0.00774 0.00000 80 8 H 1S 0.22555 0.40118 0.03952 0.00002 -0.52587 81 2S -2.23701 -1.76315 -0.12477 0.00003 -0.65011 82 9 H 1S -0.22561 0.40129 0.03959 -0.00002 0.52577 83 2S 2.23720 -1.76283 -0.12470 -0.00002 0.65026 46 47 48 49 50 V V V V V Eigenvalues -- 1.03208 1.05835 1.06479 1.13706 1.21242 1 1 C 1S -0.02394 -0.00834 0.00000 0.00644 0.01119 2 2S -1.39902 -0.10385 0.00010 -0.03895 0.24233 3 2PX 0.20313 -0.16633 -0.00008 0.07336 -0.11966 4 2PY -0.27133 0.15950 0.00009 0.10838 0.11109 5 2PZ 0.00000 -0.00001 0.01093 0.00000 0.00000 6 3S 6.01632 0.92467 -0.00024 0.84117 -0.96534 7 3PX 0.29614 2.34516 0.00095 0.02428 -0.85077 8 3PY 2.49088 0.39528 -0.00005 -0.72811 -0.18311 9 3PZ -0.00002 -0.00008 0.13257 -0.00002 0.00002 10 4XX -0.09229 0.00734 0.00001 -0.03282 -0.04208 11 4YY 0.04364 0.00398 0.00000 0.00248 0.08505 12 4ZZ -0.06059 -0.00306 0.00000 0.03489 -0.08395 13 4XY -0.01299 0.04978 0.00003 -0.12573 0.07681 14 4XZ 0.00000 0.00004 -0.07656 0.00000 0.00001 15 4YZ 0.00001 -0.00006 0.11946 0.00001 0.00000 16 2 O 1S -0.00565 0.01043 0.00000 0.02266 -0.02060 17 2S -0.24728 0.18872 0.00009 0.37395 -0.34429 18 2PX -0.11969 -0.05568 0.00002 -0.28760 0.38278 19 2PY 0.02925 -0.44085 -0.00017 -0.33209 -0.15538 20 2PZ 0.00005 -0.00023 0.58603 0.00002 0.00000 21 3S 0.12223 -1.21724 -0.00049 -1.19701 0.71895 22 3PX 0.49664 0.52882 0.00012 0.63176 -1.26082 23 3PY -0.19811 0.55808 0.00023 0.52566 0.24427 24 3PZ -0.00008 0.00038 -0.97737 -0.00004 0.00001 25 4XX -0.13549 0.01650 0.00002 0.22571 -0.13408 26 4YY -0.12325 -0.00039 0.00001 -0.05800 -0.13259 27 4ZZ 0.01569 0.17086 0.00006 0.20091 -0.00697 28 4XY 0.04490 0.00621 0.00000 0.02891 -0.00966 29 4XZ 0.00001 -0.00004 0.08480 0.00000 -0.00001 30 4YZ 0.00001 -0.00004 0.09785 0.00000 0.00000 31 3 C 1S 0.00001 0.00001 0.00000 -0.05310 -0.08609 32 2S 0.00003 0.00015 0.00004 -0.87961 -1.36264 33 2PX -0.00001 0.00005 0.00000 -0.10015 0.14912 34 2PY -0.08570 0.10396 0.00005 0.00003 0.00003 35 2PZ -0.00001 0.00007 -0.14517 0.00000 -0.00001 36 3S -0.00004 -0.00022 -0.00005 1.52111 3.63072 37 3PX 0.00001 -0.00003 -0.00003 0.17524 -0.07976 38 3PY 0.58305 0.19811 -0.00001 0.00004 -0.00014 39 3PZ 0.00007 -0.00050 1.12566 0.00006 0.00003 40 4XX -0.00001 0.00004 0.00001 -0.33787 0.02669 41 4YY 0.00001 0.00003 0.00001 -0.00900 -0.05104 42 4ZZ 0.00001 -0.00003 -0.00001 0.12139 -0.10061 43 4XY 0.00407 -0.12269 -0.00005 0.00001 0.00000 44 4XZ -0.00001 0.00006 -0.14570 -0.00002 0.00000 45 4YZ -0.00001 0.00000 0.00003 0.00000 0.00001 46 4 C 1S 0.02394 0.00834 0.00000 0.00643 0.01120 47 2S 1.39902 0.10399 -0.00007 -0.03904 0.24249 48 2PX -0.20309 0.16626 0.00009 0.07341 -0.11973 49 2PY -0.27131 0.15948 0.00009 -0.10831 -0.11107 50 2PZ 0.00000 -0.00001 0.01092 0.00000 0.00000 51 3S -6.01614 -0.92492 0.00014 0.84115 -0.96595 52 3PX -0.29600 -2.34503 -0.00096 0.02358 -0.85035 53 3PY 2.49099 0.39550 -0.00010 0.72814 0.18356 54 3PZ 0.00000 -0.00004 0.13264 0.00002 0.00000 55 4XX 0.09229 -0.00732 -0.00001 -0.03280 -0.04208 56 4YY -0.04364 -0.00398 0.00000 0.00245 0.08507 57 4ZZ 0.06060 0.00305 0.00000 0.03489 -0.08396 58 4XY -0.01298 0.04974 0.00002 0.12575 -0.07677 59 4XZ 0.00000 0.00004 -0.07660 0.00000 0.00000 60 4YZ 0.00000 0.00005 -0.11946 -0.00001 -0.00001 61 5 H 1S 0.00002 0.00007 -0.21354 0.00409 -0.39353 62 2S 0.00000 0.00022 -0.25368 -0.50108 -0.55196 63 6 H 1S 0.00005 -0.00012 0.21354 0.00412 -0.39352 64 2S 0.00001 -0.00002 0.25373 -0.50106 -0.55193 65 7 O 1S 0.00566 -0.01043 -0.00001 0.02265 -0.02061 66 2S 0.24734 -0.18883 -0.00012 0.37394 -0.34429 67 2PX 0.11969 0.05575 0.00001 -0.28749 0.38282 68 2PY 0.02923 -0.44092 -0.00021 0.33198 0.15538 69 2PZ 0.00007 -0.00025 0.58612 0.00003 0.00000 70 3S -0.12242 1.21746 0.00058 -1.19670 0.71881 71 3PX -0.49662 -0.52906 -0.00018 0.63143 -1.26075 72 3PY -0.19799 0.55831 0.00029 -0.52559 -0.24423 73 3PZ -0.00010 0.00042 -0.97753 -0.00005 -0.00001 74 4XX 0.13554 -0.01657 -0.00003 0.22573 -0.13410 75 4YY 0.12324 0.00038 -0.00001 -0.05796 -0.13260 76 4ZZ -0.01566 -0.17091 -0.00008 0.20087 -0.00695 77 4XY 0.04489 0.00623 0.00000 -0.02898 0.00966 78 4XZ 0.00000 -0.00004 0.08480 0.00001 0.00001 79 4YZ -0.00001 0.00004 -0.09787 -0.00001 0.00000 80 8 H 1S -0.11237 -0.56907 -0.00023 -0.10977 -0.17864 81 2S 0.22072 -0.56684 -0.00025 -0.28252 -0.19464 82 9 H 1S 0.11237 0.56907 0.00024 -0.10956 -0.17868 83 2S -0.22085 0.56696 0.00026 -0.28229 -0.19479 51 52 53 54 55 V V V V V Eigenvalues -- 1.34427 1.38943 1.40198 1.45634 1.51159 1 1 C 1S -0.01912 0.00000 0.00000 0.00000 0.00014 2 2S -0.06294 -0.00003 0.00000 0.00003 -0.15913 3 2PX -0.06655 -0.00001 0.00001 0.00000 0.05438 4 2PY 0.07870 0.00001 0.00001 0.00000 -0.11454 5 2PZ 0.00000 -0.04368 -0.02827 0.18968 0.00001 6 3S 0.43493 0.00016 0.00004 -0.00015 -0.72251 7 3PX -0.22750 -0.00001 -0.00001 -0.00013 0.39260 8 3PY 1.76219 0.00031 0.00000 -0.00011 1.10316 9 3PZ 0.00005 -0.21527 0.07210 -0.04639 -0.00002 10 4XX -0.10606 0.00000 0.00002 0.00000 -0.19966 11 4YY 0.02431 0.00000 0.00000 -0.00001 0.03597 12 4ZZ 0.02078 -0.00001 -0.00002 0.00001 0.10120 13 4XY 0.09205 0.00001 0.00000 0.00000 -0.09753 14 4XZ -0.00003 0.19717 0.41854 -0.26503 -0.00001 15 4YZ 0.00001 -0.05020 -0.18609 -0.55722 -0.00003 16 2 O 1S -0.00615 0.00000 0.00000 -0.00001 0.04126 17 2S -0.27356 -0.00005 0.00005 -0.00008 0.41275 18 2PX 0.55745 0.00007 0.00001 0.00000 0.18280 19 2PY 0.05842 0.00000 0.00001 -0.00002 0.22412 20 2PZ 0.00001 -0.10625 0.09605 0.08486 0.00000 21 3S 0.47119 0.00009 -0.00013 0.00027 -1.44242 22 3PX -1.73994 -0.00023 -0.00004 0.00000 -0.86836 23 3PY -0.40993 -0.00005 -0.00004 0.00010 -1.01803 24 3PZ -0.00001 0.25332 -0.32007 -0.25471 0.00001 25 4XX -0.19481 -0.00004 0.00000 -0.00004 0.28169 26 4YY -0.00055 0.00001 0.00002 -0.00002 -0.06769 27 4ZZ 0.00247 0.00000 0.00002 -0.00001 0.16273 28 4XY 0.08237 0.00002 0.00001 -0.00002 0.24215 29 4XZ 0.00006 -0.35071 -0.31056 -0.00006 0.00000 30 4YZ 0.00003 -0.21215 0.24059 -0.05972 -0.00003 31 3 C 1S -0.00001 0.00000 0.00000 0.00000 -0.02562 32 2S -0.00008 0.00004 0.00000 0.00002 -0.34302 33 2PX 0.00000 0.00001 0.00000 0.00002 -0.31219 34 2PY -0.19499 -0.00003 -0.00001 0.00000 0.00006 35 2PZ 0.00000 -0.00009 0.03943 -0.13823 -0.00001 36 3S -0.00015 -0.00014 0.00002 -0.00019 2.80156 37 3PX -0.00004 0.00001 0.00001 0.00001 -0.20079 38 3PY -1.20855 -0.00019 -0.00007 -0.00001 0.00005 39 3PZ -0.00005 0.00022 0.07006 0.78258 -0.00001 40 4XX 0.00000 0.00001 0.00001 0.00000 -0.31128 41 4YY -0.00003 -0.00002 -0.00001 -0.00002 0.37548 42 4ZZ 0.00001 0.00001 0.00000 0.00001 -0.02074 43 4XY 0.19031 0.00002 0.00001 0.00000 0.00002 44 4XZ 0.00001 0.00016 -0.14191 -0.03635 0.00000 45 4YZ -0.00009 0.58378 0.00033 -0.00016 0.00003 46 4 C 1S 0.01912 0.00000 0.00000 0.00000 0.00013 47 2S 0.06295 0.00001 0.00000 -0.00001 -0.15924 48 2PX 0.06656 0.00001 0.00000 0.00000 0.05440 49 2PY 0.07865 0.00002 0.00000 -0.00001 0.11456 50 2PZ -0.00001 0.04380 -0.02819 0.18968 0.00000 51 3S -0.43493 -0.00008 0.00000 0.00019 -0.72154 52 3PX 0.22759 0.00004 0.00001 0.00006 0.39263 53 3PY 1.76229 0.00033 0.00003 0.00000 -1.10364 54 3PZ -0.00006 0.21516 0.07231 -0.04652 0.00000 55 4XX 0.10609 0.00002 0.00000 0.00001 -0.19963 56 4YY -0.02433 -0.00001 0.00000 0.00001 0.03598 57 4ZZ -0.02078 0.00000 -0.00001 -0.00001 0.10120 58 4XY 0.09202 0.00001 0.00001 0.00000 0.09757 59 4XZ 0.00003 -0.19775 0.41831 -0.26490 0.00000 60 4YZ 0.00000 -0.05010 0.18600 0.55727 0.00003 61 5 H 1S 0.00001 0.00002 -0.01965 -0.08834 -0.14141 62 2S 0.00000 -0.00016 0.09395 -0.34268 -0.38764 63 6 H 1S 0.00000 0.00001 0.01964 0.08836 -0.14141 64 2S -0.00002 0.00021 -0.09396 0.34272 -0.38764 65 7 O 1S 0.00614 0.00000 0.00000 0.00000 0.04127 66 2S 0.27343 0.00006 -0.00003 -0.00001 0.41300 67 2PX -0.55749 -0.00009 -0.00001 -0.00002 0.18271 68 2PY 0.05848 0.00001 0.00001 0.00001 -0.22416 69 2PZ -0.00003 0.10613 0.09619 0.08483 0.00000 70 3S -0.47070 -0.00009 0.00006 0.00002 -1.44322 71 3PX 1.73999 0.00032 0.00005 0.00008 -0.86813 72 3PY -0.41027 -0.00007 -0.00003 -0.00005 1.01834 73 3PZ 0.00008 -0.25305 -0.32035 -0.25460 -0.00002 74 4XX 0.19483 0.00003 -0.00001 0.00000 0.28168 75 4YY 0.00052 0.00001 -0.00001 0.00000 -0.06757 76 4ZZ -0.00251 -0.00001 0.00000 0.00000 0.16277 77 4XY 0.08235 0.00002 0.00000 0.00001 -0.24221 78 4XZ -0.00005 0.35102 -0.31019 -0.00020 0.00000 79 4YZ 0.00004 -0.21185 -0.24079 0.05988 -0.00002 80 8 H 1S -0.30627 -0.00006 0.00000 -0.00002 0.53564 81 2S -0.39102 -0.00007 0.00000 0.00000 0.43872 82 9 H 1S 0.30618 0.00005 0.00000 -0.00003 0.53567 83 2S 0.39094 0.00007 -0.00001 -0.00004 0.43862 56 57 58 59 60 V V V V V Eigenvalues -- 1.57588 1.69490 1.70470 1.89268 1.90805 1 1 C 1S 0.00000 0.03365 -0.00621 0.01186 -0.01363 2 2S 0.00000 0.60704 -0.01222 0.27199 -0.14364 3 2PX 0.00001 -0.01130 0.06887 -0.09724 -0.07500 4 2PY -0.00001 0.06333 -0.05524 0.02236 0.26671 5 2PZ -0.11256 0.00000 0.00001 0.00000 0.00000 6 3S -0.00009 -5.17995 0.59425 -0.28118 2.11364 7 3PX 0.00000 -2.91873 0.16934 -0.34930 1.09132 8 3PY -0.00001 -2.55956 -0.23026 -0.13976 1.55417 9 3PZ 0.13230 0.00007 -0.00002 0.00001 -0.00003 10 4XX 0.00001 -0.02056 0.13903 -0.10340 -0.05947 11 4YY 0.00000 -0.01723 0.03913 -0.06774 0.07132 12 4ZZ -0.00001 -0.05536 -0.21916 0.22946 -0.00517 13 4XY -0.00001 -0.08428 -0.02542 0.57797 -0.20197 14 4XZ 0.38996 0.00002 -0.00002 0.00001 0.00000 15 4YZ 0.02667 0.00001 -0.00001 0.00000 0.00000 16 2 O 1S 0.00000 -0.07902 0.06554 -0.01527 -0.00713 17 2S 0.00003 -1.19185 0.87896 0.30112 0.29990 18 2PX 0.00000 -0.00588 0.01092 -0.18003 0.14148 19 2PY 0.00001 -0.15996 0.02605 0.09210 0.31123 20 2PZ -0.03272 0.00000 0.00000 -0.00001 0.00000 21 3S -0.00008 4.09123 -2.99746 -0.35427 -0.72279 22 3PX -0.00002 -0.45578 -0.02470 -0.25629 -0.00213 23 3PY -0.00004 1.06130 -0.83709 -0.17832 -0.58954 24 3PZ -0.11680 0.00002 -0.00002 0.00003 0.00000 25 4XX 0.00000 -0.28473 0.35308 -0.05554 0.44765 26 4YY -0.00001 -0.59176 0.46618 0.13986 -0.41831 27 4ZZ 0.00002 0.02127 -0.21599 0.00966 0.03972 28 4XY 0.00001 0.04605 -0.05729 0.06341 0.20753 29 4XZ -0.23392 -0.00001 0.00000 0.00001 0.00000 30 4YZ 0.43400 0.00000 0.00001 0.00004 0.00000 31 3 C 1S 0.00000 -0.00004 -0.06190 -0.02751 -0.00007 32 2S 0.00000 -0.00062 -0.87546 -0.34055 -0.00021 33 2PX -0.00001 0.00003 -0.03869 -0.03306 -0.00006 34 2PY 0.00000 0.31483 -0.00017 -0.00001 -0.11653 35 2PZ 0.00003 0.00000 0.00000 -0.00001 0.00000 36 3S 0.00009 0.00262 3.52145 1.34348 0.00168 37 3PX 0.00000 -0.00091 -1.09620 -0.18315 -0.00051 38 3PY 0.00000 0.64051 -0.00042 0.00015 0.20956 39 3PZ -0.00011 0.00005 -0.00001 -0.00008 -0.00001 40 4XX -0.00001 0.00022 0.24545 -0.29447 0.00065 41 4YY 0.00002 0.00003 0.07437 0.21067 -0.00083 42 4ZZ -0.00001 -0.00027 -0.30734 0.08135 0.00022 43 4XY 0.00001 -0.11251 0.00010 -0.00013 -0.34724 44 4XZ -0.00001 -0.00001 0.00000 -0.00003 0.00000 45 4YZ -0.24154 -0.00002 0.00000 0.00001 0.00000 46 4 C 1S 0.00000 -0.03366 -0.00616 0.01188 0.01364 47 2S -0.00002 -0.60707 -0.01137 0.27228 0.14412 48 2PX 0.00000 0.01141 0.06885 -0.09711 0.07595 49 2PY 0.00000 0.06342 0.05513 -0.02193 0.26681 50 2PZ 0.11252 0.00000 0.00000 0.00000 0.00000 51 3S 0.00006 5.18038 0.58651 -0.28470 -2.11315 52 3PX 0.00007 2.91843 0.16500 -0.35075 -1.09135 53 3PY -0.00011 -2.55965 0.23408 0.14223 1.55457 54 3PZ -0.13229 0.00001 0.00000 -0.00001 -0.00001 55 4XX -0.00001 0.02072 0.13901 -0.10340 0.05853 56 4YY 0.00000 0.01733 0.03909 -0.06782 -0.07093 57 4ZZ 0.00001 0.05504 -0.21923 0.22950 0.00560 58 4XY 0.00001 -0.08430 0.02555 -0.57827 -0.20089 59 4XZ -0.38995 0.00002 -0.00001 -0.00001 -0.00001 60 4YZ 0.02664 -0.00001 0.00001 0.00002 0.00002 61 5 H 1S -0.00001 -0.00013 -0.18750 -0.11043 -0.00043 62 2S 0.00005 -0.00017 -0.26545 -0.14401 -0.00002 63 6 H 1S 0.00000 -0.00012 -0.18751 -0.11050 -0.00043 64 2S -0.00007 -0.00013 -0.26544 -0.14405 -0.00003 65 7 O 1S 0.00000 0.07911 0.06542 -0.01526 0.00717 66 2S 0.00002 1.19297 0.87729 0.30078 -0.29873 67 2PX 0.00001 0.00584 0.01092 -0.18014 -0.14137 68 2PY -0.00001 -0.15994 -0.02586 -0.09171 0.31096 69 2PZ 0.03269 0.00000 0.00000 -0.00001 0.00000 70 3S -0.00009 -4.09507 -2.99164 -0.35338 0.71966 71 3PX -0.00003 0.45582 -0.02532 -0.25642 0.00253 72 3PY 0.00006 1.06223 0.83560 0.17762 -0.58857 73 3PZ 0.11687 -0.00001 0.00000 0.00002 0.00000 74 4XX 0.00002 0.28517 0.35273 -0.05620 -0.44778 75 4YY 0.00000 0.59241 0.46528 0.14037 0.41854 76 4ZZ 0.00001 -0.02161 -0.21594 0.00968 -0.03914 77 4XY -0.00001 0.04623 0.05728 -0.06305 0.20803 78 4XZ 0.23401 -0.00001 0.00000 0.00002 -0.00001 79 4YZ 0.43397 -0.00001 0.00000 -0.00002 0.00002 80 8 H 1S 0.00004 0.24295 -0.13491 -0.40375 -0.37398 81 2S 0.00004 1.04165 -0.10022 0.01662 -0.48977 82 9 H 1S 0.00002 -0.24319 -0.13457 -0.40324 0.37487 83 2S 0.00000 -1.04178 -0.09862 0.01729 0.48913 61 62 63 64 65 V V V V V Eigenvalues -- 1.93533 1.97313 1.98175 2.04103 2.18563 1 1 C 1S 0.01492 0.00000 0.00821 0.00999 0.05039 2 2S 0.32548 0.00001 -0.12442 0.15427 0.44067 3 2PX 0.30117 -0.00002 -0.07337 0.03456 0.09045 4 2PY -0.02857 0.00002 -0.21044 0.21449 0.28622 5 2PZ 0.00000 0.02020 0.00000 0.00000 0.00002 6 3S -0.07318 0.00008 -0.73388 -0.06354 -0.59948 7 3PX -0.29087 0.00005 -0.43218 0.10794 -0.51651 8 3PY -0.14330 0.00006 -0.45031 -0.19629 -0.44772 9 3PZ 0.00000 0.03768 0.00002 0.00000 0.00005 10 4XX -0.40099 -0.00001 0.14404 0.40362 0.01981 11 4YY 0.09310 0.00004 -0.15598 -0.45209 -0.38108 12 4ZZ 0.30657 -0.00003 -0.04543 0.16656 0.53865 13 4XY -0.14339 0.00003 0.13947 -0.10141 -0.09135 14 4XZ 0.00001 0.15901 0.00003 0.00000 0.00008 15 4YZ 0.00000 0.00355 -0.00001 0.00001 0.00005 16 2 O 1S 0.00901 0.00000 -0.02419 0.02084 0.02227 17 2S 0.52204 -0.00005 0.08334 0.30151 -0.16842 18 2PX -0.06370 -0.00005 0.21682 0.27454 -0.04882 19 2PY 0.14199 -0.00003 0.13886 0.07459 -0.13023 20 2PZ 0.00002 0.18568 0.00003 0.00001 0.00000 21 3S -1.15572 0.00007 0.31406 -0.90129 -0.05293 22 3PX 0.05271 0.00007 -0.37482 -0.43798 -0.27596 23 3PY -0.38828 0.00005 0.00999 -0.37268 -0.01614 24 3PZ -0.00005 -0.55104 -0.00008 -0.00003 0.00000 25 4XX -0.12122 0.00003 -0.19998 -0.00216 0.03940 26 4YY 0.17643 0.00000 0.01766 0.08333 0.00212 27 4ZZ 0.22249 -0.00006 0.16516 0.06250 0.00002 28 4XY -0.10225 0.00008 -0.36054 -0.18521 0.01341 29 4XZ -0.00002 -0.20863 -0.00003 -0.00001 0.00015 30 4YZ -0.00004 -0.49177 -0.00008 -0.00002 0.00006 31 3 C 1S -0.05399 0.00001 -0.00002 -0.04201 -0.03179 32 2S -0.35368 0.00001 0.00023 0.06666 -0.57976 33 2PX -0.04081 0.00001 -0.00018 -0.22920 0.03696 34 2PY -0.00004 0.00004 -0.33523 0.00024 0.00000 35 2PZ 0.00001 0.13904 0.00002 0.00001 0.00000 36 3S 1.83433 -0.00016 0.00016 1.42029 1.36849 37 3PX -0.48943 0.00000 0.00036 0.17475 -0.91177 38 3PY -0.00027 -0.00005 0.16674 -0.00016 0.00014 39 3PZ 0.00013 1.36268 0.00019 0.00006 -0.00001 40 4XX 0.39956 -0.00005 -0.00058 -0.34635 0.38313 41 4YY -0.54032 0.00006 0.00033 -0.10739 0.37780 42 4ZZ 0.17726 -0.00002 0.00019 0.50432 -0.74359 43 4XY 0.00004 0.00009 -0.67723 0.00045 -0.00012 44 4XZ 0.00005 0.56357 0.00007 0.00003 0.00010 45 4YZ -0.00001 0.00000 -0.00001 0.00001 0.00011 46 4 C 1S 0.01487 0.00000 -0.00823 0.00999 0.05039 47 2S 0.32542 -0.00004 0.12422 0.15384 0.44078 48 2PX 0.30115 -0.00004 0.07302 0.03438 0.09047 49 2PY 0.02755 0.00004 -0.21069 -0.21427 -0.28625 50 2PZ 0.00000 0.02019 0.00001 0.00000 0.00000 51 3S -0.06726 -0.00007 0.73396 -0.06305 -0.59993 52 3PX -0.28779 -0.00005 0.43261 0.10807 -0.51666 53 3PY 0.13894 0.00004 -0.45031 0.19616 0.44810 54 3PZ 0.00000 0.03771 0.00001 0.00000 -0.00001 55 4XX -0.40141 0.00003 -0.14302 0.40394 0.01979 56 4YY 0.09348 -0.00001 0.15534 -0.45228 -0.38106 57 4ZZ 0.30673 -0.00003 0.04516 0.16638 0.53864 58 4XY 0.14416 -0.00007 0.13930 0.10110 0.09125 59 4XZ 0.00001 0.15907 0.00002 0.00001 0.00007 60 4YZ 0.00000 -0.00355 -0.00002 0.00001 0.00012 61 5 H 1S -0.33890 -0.64732 -0.00018 -0.36296 0.21014 62 2S -0.09205 -0.31218 -0.00011 -0.14929 -0.06453 63 6 H 1S -0.33878 0.64740 0.00000 -0.36288 0.21021 64 2S -0.09198 0.31219 -0.00002 -0.14927 -0.06455 65 7 O 1S 0.00900 -0.00001 0.02420 0.02083 0.02228 66 2S 0.52278 -0.00003 -0.08339 0.30171 -0.16851 67 2PX -0.06367 0.00001 -0.21644 0.27485 -0.04889 68 2PY -0.14269 -0.00001 0.13897 -0.07482 0.13034 69 2PZ 0.00002 0.18574 0.00002 0.00001 0.00001 70 3S -1.15778 0.00016 -0.31427 -0.90148 -0.05288 71 3PX 0.05329 -0.00003 0.37421 -0.43833 -0.27596 72 3PY 0.38985 -0.00004 0.01008 0.37286 0.01608 73 3PZ -0.00005 -0.55118 -0.00007 -0.00003 -0.00004 74 4XX -0.11981 -0.00001 0.20000 -0.00222 0.03932 75 4YY 0.17523 -0.00001 -0.01767 0.08339 0.00212 76 4ZZ 0.22248 0.00000 -0.16530 0.06261 0.00003 77 4XY 0.10125 0.00002 -0.36043 0.18568 -0.01342 78 4XZ -0.00002 -0.20861 -0.00002 -0.00002 0.00007 79 4YZ 0.00004 0.49189 0.00006 0.00003 0.00003 80 8 H 1S 0.17151 -0.00007 0.19701 0.09034 0.15441 81 2S -0.22054 0.00000 0.14633 -0.03845 -0.28823 82 9 H 1S 0.17031 -0.00002 -0.19726 0.09052 0.15443 83 2S -0.22192 0.00004 -0.14605 -0.03846 -0.28811 66 67 68 69 70 V V V V V Eigenvalues -- 2.20268 2.21277 2.21968 2.36803 2.42629 1 1 C 1S -0.04451 0.00001 -0.00002 0.00000 0.00000 2 2S -0.57491 0.00008 -0.00028 0.00000 0.00001 3 2PX -0.24110 0.00004 -0.00010 0.00001 0.00001 4 2PY 0.02774 -0.00006 -0.00004 0.00001 -0.00001 5 2PZ 0.00000 0.08070 0.07381 0.09897 -0.04850 6 3S 2.45708 -0.00069 0.00095 0.00006 0.00000 7 3PX 1.04138 -0.00027 0.00045 0.00002 0.00002 8 3PY 1.12737 -0.00030 0.00045 0.00002 -0.00001 9 3PZ -0.00004 0.15711 0.11315 0.39311 -0.09202 10 4XX 0.49366 -0.00013 0.00020 0.00002 0.00000 11 4YY 0.01311 0.00005 0.00007 0.00001 -0.00001 12 4ZZ -0.58795 0.00007 -0.00032 -0.00003 0.00000 13 4XY -0.08052 0.00005 -0.00003 0.00000 0.00000 14 4XZ -0.00019 0.00185 0.41616 0.52896 -0.29317 15 4YZ 0.00021 0.55797 -0.18810 0.42255 0.05518 16 2 O 1S 0.02501 -0.00001 0.00001 0.00000 0.00000 17 2S -0.23949 0.00004 -0.00006 0.00000 0.00003 18 2PX 0.22088 -0.00005 0.00009 0.00000 0.00000 19 2PY -0.16664 0.00005 -0.00004 0.00000 0.00000 20 2PZ -0.00003 -0.03547 0.02054 0.08476 -0.06167 21 3S -0.39701 0.00027 -0.00015 0.00001 -0.00008 22 3PX -0.02756 0.00004 0.00003 0.00001 0.00003 23 3PY 0.06379 0.00004 0.00002 0.00001 -0.00003 24 3PZ 0.00009 0.16179 -0.09746 -0.34900 0.28836 25 4XX 0.24180 -0.00007 0.00010 0.00001 -0.00002 26 4YY 0.04343 -0.00003 0.00001 0.00002 -0.00002 27 4ZZ -0.30752 0.00008 -0.00012 -0.00003 0.00005 28 4XY -0.05993 0.00000 -0.00004 0.00000 0.00001 29 4XZ -0.00018 0.27316 0.63960 0.21301 -0.16025 30 4YZ 0.00007 0.33051 0.09170 -0.44802 0.52041 31 3 C 1S 0.00001 0.00001 0.00000 0.00000 0.00000 32 2S 0.00007 0.00009 0.00010 0.00001 0.00000 33 2PX 0.00001 0.00000 -0.00001 0.00000 -0.00001 34 2PY 0.05695 -0.00001 0.00003 0.00001 -0.00001 35 2PZ 0.00001 -0.00001 -0.00380 -0.00001 0.03561 36 3S -0.00028 -0.00029 -0.00020 -0.00001 0.00001 37 3PX 0.00017 0.00014 0.00014 0.00001 -0.00001 38 3PY -0.02608 0.00002 -0.00001 0.00001 0.00000 39 3PZ 0.00004 -0.00126 -0.16349 0.00005 -0.17065 40 4XX -0.00011 -0.00004 -0.00007 0.00000 -0.00001 41 4YY 0.00006 -0.00008 -0.00007 0.00000 0.00000 42 4ZZ 0.00007 0.00011 0.00013 0.00000 0.00001 43 4XY 0.08314 -0.00004 0.00003 0.00000 0.00000 44 4XZ -0.00014 0.00316 0.42557 -0.00013 0.88093 45 4YZ 0.00019 0.70160 -0.00503 -0.37233 -0.00017 46 4 C 1S 0.04450 -0.00002 0.00001 0.00000 0.00000 47 2S 0.57487 -0.00022 0.00014 0.00002 -0.00001 48 2PX 0.24108 -0.00008 0.00008 0.00001 0.00000 49 2PY 0.02767 0.00002 0.00006 0.00000 0.00000 50 2PZ -0.00005 -0.07965 0.07497 -0.09889 -0.04850 51 3S -2.45688 0.00085 -0.00072 -0.00005 0.00004 52 3PX -1.04111 0.00041 -0.00027 -0.00004 0.00003 53 3PY 1.12757 -0.00043 0.00031 0.00004 -0.00002 54 3PZ -0.00008 -0.15550 0.11549 -0.39302 -0.09218 55 4XX -0.49342 0.00011 -0.00019 -0.00001 0.00001 56 4YY -0.01325 0.00008 0.00007 0.00000 0.00001 57 4ZZ 0.58783 -0.00024 0.00012 0.00001 -0.00002 58 4XY -0.08039 0.00003 -0.00003 0.00000 0.00000 59 4XZ -0.00014 0.00406 0.41636 -0.52861 -0.29366 60 4YZ 0.00008 0.56060 0.17994 0.42271 -0.05540 61 5 H 1S 0.00005 -0.00100 -0.13845 0.00003 -0.37932 62 2S -0.00004 0.00096 0.12764 -0.00003 0.22993 63 6 H 1S -0.00004 0.00096 0.13838 -0.00003 0.37933 64 2S 0.00004 -0.00092 -0.12762 0.00003 -0.22993 65 7 O 1S -0.02501 0.00000 -0.00001 0.00000 0.00000 66 2S 0.23936 -0.00004 0.00014 0.00000 0.00000 67 2PX -0.22079 0.00006 -0.00007 0.00000 0.00000 68 2PY -0.16656 0.00002 -0.00008 0.00000 0.00000 69 2PZ 0.00000 0.03572 0.02007 -0.08470 -0.06172 70 3S 0.39721 -0.00011 0.00008 0.00002 -0.00004 71 3PX 0.02751 0.00007 0.00007 0.00000 0.00002 72 3PY 0.06370 -0.00002 0.00004 0.00000 0.00001 73 3PZ -0.00001 -0.16305 -0.09522 0.34877 0.28863 74 4XX -0.24185 0.00007 -0.00011 -0.00001 0.00001 75 4YY -0.04341 0.00000 0.00000 0.00000 0.00000 76 4ZZ 0.30746 -0.00009 0.00012 0.00001 0.00000 77 4XY -0.05992 0.00001 -0.00001 0.00000 -0.00001 78 4XZ -0.00030 -0.26399 0.64352 -0.21276 -0.16066 79 4YZ 0.00012 0.32902 -0.09639 -0.44770 -0.52069 80 8 H 1S 0.08390 -0.00003 0.00001 0.00000 -0.00001 81 2S -0.38857 0.00016 -0.00009 -0.00002 0.00002 82 9 H 1S -0.08395 -0.00001 -0.00006 0.00000 0.00000 83 2S 0.38859 -0.00009 0.00018 0.00000 0.00000 71 72 73 74 75 V V V V V Eigenvalues -- 2.54794 2.55006 2.67393 2.73093 2.73604 1 1 C 1S 0.03762 -0.00001 0.01220 0.09711 0.02427 2 2S -0.32226 0.00012 -0.03285 -0.34888 -0.18020 3 2PX -0.30596 0.00010 -0.27269 -0.29191 -0.34419 4 2PY 0.13621 -0.00003 0.37253 -0.47029 0.18937 5 2PZ 0.00002 0.03094 0.00000 0.00001 0.00001 6 3S -0.53734 0.00024 -0.87608 -3.94752 -0.55954 7 3PX -0.42763 0.00018 -0.83890 -1.21474 -0.19905 8 3PY -0.05528 0.00005 -0.09918 -1.77386 0.19065 9 3PZ 0.00001 -0.01498 0.00001 0.00004 0.00001 10 4XX -0.36276 0.00012 -0.49549 0.08307 -0.12619 11 4YY 0.13976 -0.00004 0.57905 -0.79132 -0.05488 12 4ZZ 0.38338 -0.00013 0.06980 0.79610 0.19809 13 4XY -0.05650 0.00004 0.12659 -0.19294 0.34798 14 4XZ -0.00014 -0.40471 0.00001 0.00002 0.00003 15 4YZ 0.00022 0.58344 -0.00002 0.00002 -0.00004 16 2 O 1S -0.06693 0.00002 -0.05767 -0.01258 -0.04248 17 2S -0.89009 0.00033 -0.74710 -0.58345 -0.12814 18 2PX -0.01105 0.00001 -0.03712 0.07828 0.01382 19 2PY -0.06716 0.00003 -0.00537 -0.07515 0.09673 20 2PZ 0.00000 -0.00703 0.00000 0.00000 0.00000 21 3S 2.90771 -0.00108 2.44819 1.69505 0.77704 22 3PX -0.16904 0.00007 -0.09937 -0.70305 -0.46823 23 3PY 1.20295 -0.00046 0.94700 0.57582 -0.09682 24 3PZ 0.00006 0.08047 0.00003 0.00002 0.00001 25 4XX 0.08012 -0.00002 0.14996 0.25610 0.72062 26 4YY 0.31829 -0.00014 0.33332 0.02120 -0.62689 27 4ZZ -0.72692 0.00028 -0.61156 -0.30014 -0.29937 28 4XY -0.00061 0.00001 0.13926 -0.19781 -0.03658 29 4XZ -0.00023 -0.54855 -0.00001 -0.00002 0.00001 30 4YZ 0.00001 -0.06284 0.00004 0.00001 0.00000 31 3 C 1S 0.08066 -0.00003 0.00003 0.00003 -0.00386 32 2S -0.40783 0.00016 0.00013 -0.00090 0.16399 33 2PX 0.59559 -0.00023 0.00005 0.00065 -0.10813 34 2PY -0.00013 0.00000 0.67951 0.16706 0.00080 35 2PZ 0.00001 -0.00001 0.00000 0.00000 0.00000 36 3S -2.27287 0.00084 -0.00040 -0.00017 -0.02100 37 3PX 0.83520 -0.00032 0.00011 0.00118 -0.20265 38 3PY -0.00002 0.00001 0.69770 -0.10105 -0.00069 39 3PZ 0.00002 -0.00004 0.00001 0.00002 -0.00001 40 4XX -0.36542 0.00016 -0.00002 -0.00277 0.50293 41 4YY -0.09428 0.00001 -0.00005 0.00319 -0.59081 42 4ZZ 0.63616 -0.00024 0.00012 -0.00038 0.08268 43 4XY -0.00002 -0.00001 -0.85209 -0.03455 -0.00016 44 4XZ 0.00000 0.00022 0.00000 0.00000 0.00001 45 4YZ -0.00015 -0.37445 -0.00001 -0.00001 0.00000 46 4 C 1S 0.03764 -0.00001 -0.01221 -0.09739 0.02321 47 2S -0.32221 0.00012 0.03275 0.35072 -0.17624 48 2PX -0.30602 0.00011 0.27272 0.29555 -0.34088 49 2PY -0.13619 0.00005 0.37246 -0.46824 -0.19434 50 2PZ -0.00001 -0.03100 0.00000 0.00001 0.00001 51 3S -0.53761 0.00015 0.87611 3.95326 -0.51642 52 3PX -0.42774 0.00015 0.83894 1.21671 -0.18560 53 3PY 0.05542 0.00000 -0.09929 -1.77190 -0.20993 54 3PZ 0.00000 0.01491 0.00000 0.00001 0.00000 55 4XX -0.36284 0.00015 0.49560 -0.08170 -0.12711 56 4YY 0.13980 -0.00006 -0.57912 0.79189 -0.04624 57 4ZZ 0.38345 -0.00015 -0.06980 -0.79826 0.18943 58 4XY 0.05668 -0.00003 0.12650 -0.18907 -0.35018 59 4XZ 0.00016 0.40456 0.00000 0.00000 -0.00001 60 4YZ 0.00022 0.58333 0.00000 -0.00002 -0.00002 61 5 H 1S -0.00813 -0.00012 -0.00003 0.00046 -0.08565 62 2S 0.17998 0.00001 0.00008 -0.00064 0.12100 63 6 H 1S -0.00811 0.00012 -0.00002 0.00047 -0.08564 64 2S 0.17997 -0.00013 0.00008 -0.00062 0.12100 65 7 O 1S -0.06694 0.00003 0.05766 0.01303 -0.04235 66 2S -0.89024 0.00033 0.74697 0.58466 -0.12174 67 2PX -0.01100 0.00001 0.03705 -0.07846 0.01296 68 2PY 0.06719 -0.00003 -0.00533 -0.07405 -0.09757 69 2PZ 0.00000 0.00701 0.00000 0.00000 0.00000 70 3S 2.90813 -0.00108 -2.44784 -1.70287 0.75853 71 3PX -0.16925 0.00006 0.09970 0.70824 -0.46016 72 3PY -1.20310 0.00046 0.94679 0.57437 0.10316 73 3PZ -0.00002 -0.08028 0.00000 0.00000 0.00001 74 4XX 0.08014 0.00000 -0.14994 -0.26401 0.71778 75 4YY 0.31837 -0.00015 -0.33334 -0.01426 -0.62712 76 4ZZ -0.72704 0.00027 0.61149 0.30327 -0.29612 77 4XY 0.00064 -0.00001 0.13913 -0.19821 0.03391 78 4XZ 0.00021 0.54839 0.00000 0.00000 -0.00001 79 4YZ -0.00004 -0.06322 0.00000 0.00000 -0.00001 80 8 H 1S 0.14242 -0.00006 0.05447 -0.23034 -0.04066 81 2S -0.15077 0.00005 0.13915 0.53559 0.09277 82 9 H 1S 0.14236 -0.00005 -0.05441 0.23073 -0.03812 83 2S -0.15074 0.00007 -0.13915 -0.53647 0.08682 76 77 78 79 80 V V V V V Eigenvalues -- 2.85794 2.90601 3.10439 3.92834 4.01696 1 1 C 1S 0.01080 -0.00403 -0.03154 0.09761 0.04613 2 2S -0.20958 0.00627 0.24989 -0.65013 -0.39970 3 2PX -0.33636 0.27151 0.30559 0.03834 0.09178 4 2PY 0.06450 -0.42190 -0.25407 -0.02901 0.09328 5 2PZ 0.00001 0.00000 -0.00001 0.00000 0.00000 6 3S -0.62025 -0.00601 0.86031 -0.81253 2.88127 7 3PX -0.36226 0.40370 0.88529 -0.36360 2.02572 8 3PY 0.23012 -0.22765 -0.31126 0.04101 0.95967 9 3PZ 0.00001 -0.00001 -0.00002 0.00002 -0.00005 10 4XX -0.44967 0.50246 0.28974 0.44373 0.26895 11 4YY 0.20161 -0.60802 -0.24931 0.37165 0.31528 12 4ZZ 0.12215 0.00385 -0.18798 0.44501 0.10166 13 4XY 0.10459 0.52441 -0.86260 -0.14228 0.04859 14 4XZ 0.00001 -0.00002 -0.00001 0.00000 -0.00001 15 4YZ 0.00001 0.00000 0.00002 0.00001 0.00000 16 2 O 1S 0.00609 -0.02283 0.00703 -0.36283 0.41878 17 2S 0.08116 0.01443 0.15596 -0.26862 0.51240 18 2PX 0.04058 -0.03312 0.03992 0.06954 -0.04763 19 2PY 0.02919 0.01922 -0.02629 -0.14285 0.18819 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 21 3S -0.25109 0.14606 -0.66379 4.14632 -5.38568 22 3PX -1.18659 0.63862 1.22887 0.01788 0.71206 23 3PY -0.37750 0.09224 0.20253 0.84179 -0.91515 24 3PZ 0.00001 0.00000 -0.00002 0.00001 -0.00004 25 4XX 0.18501 -0.02762 -0.62365 -1.24819 1.18499 26 4YY -0.16929 -0.01588 0.47530 -1.07096 1.30122 27 4ZZ 0.05180 -0.10921 0.06587 -1.25276 1.54826 28 4XY -0.88263 0.68515 0.42899 0.12659 0.13673 29 4XZ -0.00003 0.00000 0.00004 0.00000 0.00001 30 4YZ 0.00000 -0.00001 0.00000 0.00001 -0.00001 31 3 C 1S -0.08242 -0.00001 0.00002 -0.11707 0.00003 32 2S 0.29259 0.00022 0.00003 0.90579 -0.00016 33 2PX -0.42690 -0.00017 0.00002 0.15626 -0.00003 34 2PY 0.00017 0.45814 0.36039 0.00001 -0.07090 35 2PZ -0.00001 0.00001 0.00000 0.00000 0.00000 36 3S 1.99776 0.00053 -0.00028 -1.85699 -0.00049 37 3PX -0.39238 -0.00014 0.00011 0.67109 0.00012 38 3PY 0.00005 0.53650 0.66658 -0.00003 -0.55123 39 3PZ -0.00001 0.00000 0.00001 0.00003 -0.00003 40 4XX -0.30283 -0.00002 0.00002 -0.54609 0.00010 41 4YY 0.70147 0.00015 -0.00001 -0.35930 0.00019 42 4ZZ -0.48513 -0.00010 0.00009 -0.51379 0.00011 43 4XY 0.00003 -0.46041 -0.51045 0.00000 -0.09150 44 4XZ 0.00001 -0.00001 -0.00001 0.00000 0.00000 45 4YZ 0.00001 -0.00002 0.00000 0.00000 -0.00001 46 4 C 1S 0.01080 0.00405 0.03154 0.09758 -0.04618 47 2S -0.20949 -0.00635 -0.24976 -0.64996 0.40016 48 2PX -0.33615 -0.27174 -0.30551 0.03831 -0.09179 49 2PY -0.06422 -0.42195 -0.25395 0.02903 0.09326 50 2PZ 0.00000 0.00001 0.00000 0.00000 0.00000 51 3S -0.62001 0.00554 -0.86007 -0.81203 -2.88091 52 3PX -0.36202 -0.40387 -0.88527 -0.36334 -2.02556 53 3PY -0.23016 -0.22781 -0.31104 -0.04111 0.96003 54 3PZ -0.00001 0.00001 0.00001 0.00000 0.00000 55 4XX -0.44940 -0.50251 -0.28989 0.44363 -0.26920 56 4YY 0.20136 0.60798 0.24948 0.37143 -0.31553 57 4ZZ 0.12213 -0.00372 0.18793 0.44489 -0.10189 58 4XY -0.10483 0.52435 -0.86248 0.14220 0.04862 59 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 60 4YZ 0.00001 -0.00001 0.00000 0.00000 0.00000 61 5 H 1S 0.00754 -0.00002 -0.00001 0.21752 0.00001 62 2S -0.18936 0.00000 0.00004 -0.00520 0.00004 63 6 H 1S 0.00754 -0.00002 -0.00001 0.21753 0.00001 64 2S -0.18937 -0.00001 0.00004 -0.00519 0.00002 65 7 O 1S 0.00610 0.02282 -0.00704 -0.36281 -0.41883 66 2S 0.08139 -0.01430 -0.15604 -0.26857 -0.51242 67 2PX 0.04056 0.03311 -0.03989 0.06952 0.04764 68 2PY -0.02918 0.01920 -0.02622 0.14281 0.18822 69 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 3S -0.25187 -0.14634 0.66379 4.14601 5.38618 71 3PX -1.18647 -0.63931 -1.22862 0.01783 -0.71209 72 3PY 0.37804 0.09274 0.20262 -0.84176 -0.91513 73 3PZ 0.00000 0.00000 -0.00001 0.00000 0.00001 74 4XX 0.18516 0.02806 0.62367 -1.24811 -1.18511 75 4YY -0.16969 0.01533 -0.47541 -1.07086 -1.30146 76 4ZZ 0.05196 0.10924 -0.06591 -1.25268 -1.54844 77 4XY 0.88239 0.68555 0.42869 -0.12656 0.13674 78 4XZ -0.00001 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00001 0.00000 0.00000 80 8 H 1S 0.05356 0.23031 -0.29598 0.03296 -0.00218 81 2S -0.02440 -0.16139 0.06737 0.00993 -0.64179 82 9 H 1S 0.05373 -0.23034 0.29595 0.03295 0.00224 83 2S -0.02458 0.16149 -0.06739 0.00985 0.64169 81 82 83 V V V Eigenvalues -- 4.14809 4.29424 4.34226 1 1 C 1S -0.31032 -0.05172 0.33261 2 2S 2.03739 0.48667 -1.95364 3 2PX -0.13208 -0.02822 0.16007 4 2PY 0.14034 0.05614 0.29059 5 2PZ 0.00000 0.00000 -0.00001 6 3S 0.34691 0.22878 -1.82727 7 3PX -0.18289 -0.11743 0.08474 8 3PY 0.04774 -0.21173 -0.41458 9 3PZ 0.00001 0.00000 0.00000 10 4XX -1.31736 -0.31566 1.44867 11 4YY -1.16489 -0.24782 1.67979 12 4ZZ -1.14962 -0.20596 1.19102 13 4XY -0.01517 0.00717 -0.07839 14 4XZ 0.00000 0.00000 -0.00001 15 4YZ 0.00000 0.00000 0.00000 16 2 O 1S -0.15651 0.07382 -0.06004 17 2S -0.23950 -0.06551 0.04664 18 2PX -0.04533 0.02000 0.05111 19 2PY -0.05126 0.07057 -0.05669 20 2PZ 0.00000 0.00000 0.00000 21 3S 2.10861 -0.79709 0.62122 22 3PX -0.17320 0.04537 0.31054 23 3PY 0.50950 0.14367 0.02754 24 3PZ 0.00002 0.00000 -0.00001 25 4XX -0.30180 0.36166 -0.47150 26 4YY -0.47832 0.49073 -0.22502 27 4ZZ -0.59316 0.15662 -0.12347 28 4XY -0.08749 0.18161 0.15529 29 4XZ -0.00001 0.00000 0.00001 30 4YZ 0.00001 0.00001 0.00000 31 3 C 1S 0.07448 -0.46666 0.00001 32 2S -0.17232 2.71403 -0.00006 33 2PX 0.07811 0.18853 -0.00002 34 2PY 0.00002 -0.00006 0.01806 35 2PZ 0.00000 0.00000 0.00000 36 3S -1.65349 2.20721 0.00015 37 3PX 0.55358 0.05411 -0.00005 38 3PY 0.00004 -0.00009 0.26004 39 3PZ 0.00000 0.00001 0.00001 40 4XX 0.11549 -1.89621 0.00005 41 4YY 0.29097 -2.03449 0.00004 42 4ZZ 0.25945 -1.75968 0.00005 43 4XY 0.00000 0.00003 0.00754 44 4XZ 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 46 4 C 1S -0.31033 -0.05173 -0.33260 47 2S 2.03739 0.48677 1.95365 48 2PX -0.13207 -0.02824 -0.16000 49 2PY -0.14031 -0.05613 0.29063 50 2PZ 0.00000 0.00000 0.00000 51 3S 0.34794 0.22839 1.82736 52 3PX -0.18220 -0.11764 -0.08468 53 3PY -0.04808 0.21193 -0.41455 54 3PZ 0.00000 0.00000 0.00001 55 4XX -1.31732 -0.31574 -1.44864 56 4YY -1.16490 -0.24788 -1.67975 57 4ZZ -1.14966 -0.20601 -1.19101 58 4XY 0.01522 -0.00716 -0.07838 59 4XZ 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00001 61 5 H 1S 0.07368 0.10423 -0.00002 62 2S 0.10683 -0.52583 0.00000 63 6 H 1S 0.07368 0.10423 -0.00001 64 2S 0.10683 -0.52583 0.00001 65 7 O 1S -0.15641 0.07377 0.06009 66 2S -0.23938 -0.06557 -0.04658 67 2PX -0.04532 0.02004 -0.05108 68 2PY 0.05124 -0.07060 -0.05669 69 2PZ 0.00000 0.00000 0.00000 70 3S 2.10718 -0.79644 -0.62189 71 3PX -0.17304 0.04530 -0.31050 72 3PY -0.50922 -0.14385 0.02775 73 3PZ 0.00000 0.00000 0.00000 74 4XX -0.30150 0.36154 0.47165 75 4YY -0.47802 0.49065 0.22511 76 4ZZ -0.59278 0.15645 0.12364 77 4XY 0.08744 -0.18159 0.15526 78 4XZ 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 80 8 H 1S 0.20251 0.00354 0.14264 81 2S -0.26579 -0.17199 -0.30359 82 9 H 1S 0.20247 0.00354 -0.14262 83 2S -0.26601 -0.17190 0.30361 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05160 2 2S -0.06541 0.33366 3 2PX 0.01823 -0.03014 0.34321 4 2PY -0.00922 0.01672 0.04570 0.43229 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.39659 6 3S -0.14245 0.24437 -0.07550 0.00023 0.00000 7 3PX 0.02341 -0.04643 0.08175 0.01511 0.00000 8 3PY -0.00301 -0.00067 0.01634 0.10157 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.26480 10 4XX -0.01794 -0.00068 0.01494 -0.02060 0.00000 11 4YY -0.01933 0.00147 -0.01026 0.00860 0.00000 12 4ZZ -0.01087 -0.01801 -0.00301 0.00142 0.00000 13 4XY -0.00388 0.00792 -0.02068 -0.00395 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00109 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.01494 16 2 O 1S 0.00626 -0.00688 -0.03615 0.00988 0.00000 17 2S -0.00901 0.00847 0.08373 -0.03399 0.00000 18 2PX 0.06658 -0.14035 -0.30577 0.13843 0.00001 19 2PY -0.02667 0.05786 0.12394 -0.04332 0.00000 20 2PZ 0.00000 0.00000 0.00001 0.00000 0.05847 21 3S -0.00073 -0.01556 0.06843 0.03391 0.00000 22 3PX 0.03500 -0.07082 -0.16322 0.07397 0.00000 23 3PY -0.02257 0.04506 0.08706 -0.03093 0.00000 24 3PZ 0.00000 0.00000 0.00001 0.00000 0.00440 25 4XX -0.00576 0.00962 0.00053 -0.00938 0.00000 26 4YY -0.00053 0.00115 0.00681 -0.00070 0.00000 27 4ZZ 0.00347 -0.00494 -0.00453 -0.00299 0.00000 28 4XY 0.00601 -0.01133 -0.01674 -0.00400 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 -0.01096 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00710 31 3 C 1S -0.00335 0.00693 0.00844 0.00849 0.00000 32 2S 0.00807 -0.01999 -0.02063 -0.02910 0.00000 33 2PX -0.01516 0.03649 0.03584 0.02131 0.00000 34 2PY -0.00240 0.00488 0.04932 -0.01997 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 -0.01955 36 3S 0.01117 -0.01417 -0.03347 -0.04305 0.00000 37 3PX -0.01096 0.01846 0.02318 0.01786 0.00000 38 3PY -0.00164 0.00508 0.04528 -0.00144 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.02504 40 4XX -0.00151 0.00384 0.01231 -0.00204 0.00000 41 4YY 0.00233 -0.00507 -0.01137 0.00509 0.00000 42 4ZZ -0.00108 0.00231 0.00337 -0.00222 0.00000 43 4XY -0.00084 0.00188 0.00374 0.00173 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00035 45 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00679 46 4 C 1S 0.02201 -0.04484 0.00124 -0.08918 0.00000 47 2S -0.04484 0.08300 -0.00275 0.18014 0.00000 48 2PX 0.00125 -0.00277 0.04479 -0.01429 0.00000 49 2PY 0.08918 -0.18013 0.01426 -0.31166 0.00001 50 2PZ 0.00000 0.00000 0.00001 0.00000 0.33470 51 3S -0.00737 0.02999 0.01313 0.14236 0.00000 52 3PX -0.00639 0.01359 0.03369 -0.02575 0.00000 53 3PY 0.00877 -0.02580 0.00009 -0.07199 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.21835 55 4XX 0.00472 -0.01101 -0.00125 -0.01645 0.00000 56 4YY -0.00535 0.01013 0.00204 0.00646 0.00000 57 4ZZ 0.00211 -0.00446 -0.00067 -0.00676 0.00000 58 4XY -0.00076 0.00192 -0.00967 -0.00472 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00619 60 4YZ 0.00000 0.00000 0.00000 0.00000 -0.02006 61 5 H 1S -0.00407 0.00939 0.01751 -0.00644 0.00534 62 2S -0.00420 0.01020 0.02230 0.00119 0.03148 63 6 H 1S -0.00407 0.00939 0.01752 -0.00644 -0.00534 64 2S -0.00420 0.01020 0.02230 0.00119 -0.03147 65 7 O 1S -0.00189 0.00439 0.00994 0.00244 0.00000 66 2S 0.00789 -0.01541 -0.02189 -0.01975 0.00000 67 2PX -0.00761 0.01738 -0.01682 0.05822 0.00000 68 2PY -0.02384 0.05836 0.02843 0.05201 0.00000 69 2PZ 0.00000 0.00000 0.00000 0.00000 -0.16145 70 3S -0.00275 -0.00112 -0.06594 0.02841 0.00000 71 3PX -0.00532 0.01028 -0.00696 0.03675 0.00000 72 3PY -0.01461 0.03915 0.02545 0.03250 0.00000 73 3PZ 0.00000 0.00000 0.00000 0.00000 -0.14998 74 4XX 0.00078 -0.00054 0.00238 -0.00200 0.00000 75 4YY 0.00136 -0.00257 0.00054 -0.00242 0.00000 76 4ZZ 0.00107 -0.00121 0.00092 -0.00444 0.00000 77 4XY -0.00137 0.00312 0.00186 0.00727 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00713 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00188 80 8 H 1S 0.01721 -0.03804 0.00461 -0.04674 0.00000 81 2S 0.01903 -0.03982 0.02300 -0.07949 0.00000 82 9 H 1S -0.06804 0.13472 -0.18525 -0.18489 0.00000 83 2S -0.01815 0.04269 -0.14340 -0.15500 0.00000 6 7 8 9 10 6 3S 0.22208 7 3PX -0.04494 0.03435 8 3PY 0.00729 0.00169 0.03244 9 3PZ 0.00000 0.00000 0.00000 0.17976 10 4XX -0.00318 0.00093 -0.00365 0.00000 0.00269 11 4YY 0.00282 -0.00079 0.00060 0.00000 -0.00120 12 4ZZ -0.01095 0.00144 0.00083 0.00000 -0.00025 13 4XY 0.01101 -0.00547 0.00063 0.00000 -0.00057 14 4XZ 0.00000 0.00000 0.00000 -0.00045 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.01020 0.00000 16 2 O 1S 0.02879 0.00760 0.01343 0.00000 -0.00614 17 2S -0.07825 -0.02237 -0.02921 0.00000 0.01482 18 2PX -0.07016 -0.07136 0.03789 0.00000 -0.01794 19 2PY 0.05002 -0.01595 0.04480 0.00000 0.02289 20 2PZ 0.00001 0.00001 0.00000 0.01410 0.00000 21 3S -0.10506 -0.02690 -0.02196 0.00000 0.00994 22 3PX -0.03516 -0.03707 0.01805 0.00000 -0.01014 23 3PY 0.03980 -0.00952 0.02847 0.00000 0.01499 24 3PZ 0.00000 0.00000 0.00000 -0.01490 0.00000 25 4XX 0.00775 -0.00072 -0.00294 0.00000 0.00033 26 4YY 0.00066 -0.00022 0.00288 0.00000 0.00126 27 4ZZ -0.00130 0.00078 -0.00071 0.00000 -0.00049 28 4XY -0.00677 -0.00321 -0.00145 0.00000 -0.00056 29 4XZ 0.00000 0.00000 0.00000 -0.00684 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00371 0.00000 31 3 C 1S 0.00798 0.00477 0.00532 0.00000 -0.00102 32 2S -0.01715 -0.00503 -0.00999 0.00000 0.00323 33 2PX 0.06433 0.02196 -0.00617 0.00000 -0.01003 34 2PY -0.01712 0.04016 -0.03057 0.00000 -0.00301 35 2PZ 0.00000 0.00000 0.00000 -0.01311 0.00000 36 3S -0.00422 -0.00243 -0.01396 0.00000 0.00043 37 3PX 0.02423 0.00862 -0.00003 0.00000 -0.00301 38 3PY -0.00674 0.01218 -0.00441 0.00000 0.00167 39 3PZ 0.00000 0.00000 0.00000 -0.02233 0.00000 40 4XX 0.00010 0.00350 -0.00028 0.00000 0.00078 41 4YY -0.00420 -0.00487 0.00181 0.00000 -0.00008 42 4ZZ 0.00396 0.00211 -0.00123 0.00000 -0.00049 43 4XY 0.00101 -0.00381 0.00305 0.00000 0.00103 44 4XZ 0.00000 0.00000 0.00000 0.00240 0.00000 45 4YZ 0.00000 0.00000 0.00000 -0.00510 0.00000 46 4 C 1S -0.00737 -0.00639 -0.00878 0.00000 0.00472 47 2S 0.03000 0.01360 0.02580 0.00000 -0.01101 48 2PX 0.01311 0.03370 -0.00010 0.00000 -0.00124 49 2PY -0.14237 0.02573 -0.07200 0.00000 0.01645 50 2PZ 0.00000 0.00000 0.00000 0.21835 0.00000 51 3S -0.02239 0.01488 0.00936 0.00000 -0.00894 52 3PX 0.01488 0.00474 -0.00097 0.00000 0.00289 53 3PY -0.00936 0.00096 -0.00998 0.00000 0.00423 54 3PZ 0.00000 0.00000 0.00000 0.14490 0.00000 55 4XX -0.00894 0.00289 -0.00423 0.00000 0.00069 56 4YY 0.00773 -0.00220 0.00209 0.00000 0.00002 57 4ZZ -0.00203 -0.00106 -0.00110 0.00000 0.00037 58 4XY 0.00798 -0.00239 0.00050 0.00000 -0.00048 59 4XZ 0.00000 0.00000 0.00000 -0.00590 0.00000 60 4YZ 0.00000 0.00000 0.00000 -0.01405 0.00000 61 5 H 1S 0.01675 0.00972 -0.00626 0.00901 -0.00166 62 2S 0.01454 0.00935 -0.00262 0.03272 -0.00151 63 6 H 1S 0.01675 0.00972 -0.00627 -0.00901 -0.00166 64 2S 0.01454 0.00936 -0.00262 -0.03272 -0.00151 65 7 O 1S -0.02145 0.00028 -0.00868 0.00000 0.00006 66 2S 0.04431 0.00422 0.01670 0.00000 0.00025 67 2PX 0.00911 -0.03238 0.01403 0.00000 0.00107 68 2PY 0.12146 -0.04196 0.05601 0.00000 0.00121 69 2PZ 0.00000 0.00000 0.00000 -0.15094 0.00000 70 3S 0.08048 -0.01688 0.03657 0.00000 -0.00376 71 3PX 0.00724 -0.01942 0.01070 0.00000 0.00072 72 3PY 0.07869 -0.02642 0.03703 0.00000 0.00159 73 3PZ 0.00000 0.00000 0.00000 -0.13075 0.00000 74 4XX -0.00017 0.00169 -0.00089 0.00000 -0.00009 75 4YY -0.00726 0.00218 -0.00266 0.00000 0.00028 76 4ZZ -0.00099 -0.00052 -0.00101 0.00000 0.00026 77 4XY 0.00107 0.00207 0.00112 0.00000 -0.00058 78 4XZ 0.00000 0.00000 0.00000 -0.00397 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00302 0.00000 80 8 H 1S -0.05943 0.00609 -0.01983 0.00000 0.00412 81 2S -0.05456 0.00553 -0.02220 0.00000 0.00734 82 9 H 1S 0.13010 -0.06115 -0.04482 0.00000 0.00213 83 2S 0.05378 -0.03810 -0.03591 0.00000 0.00204 11 12 13 14 15 11 4YY 0.00111 12 4ZZ 0.00023 0.00119 13 4XY 0.00035 -0.00011 0.00272 14 4XZ 0.00000 0.00000 0.00000 0.00126 15 4YZ 0.00000 0.00000 0.00000 -0.00073 0.00117 16 2 O 1S 0.00203 0.00227 0.00693 0.00000 0.00000 17 2S -0.00459 -0.00461 -0.01579 0.00000 0.00000 18 2PX 0.00923 0.01221 0.01899 0.00000 0.00000 19 2PY -0.01704 -0.00440 0.01405 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.03206 -0.01875 21 3S -0.00161 -0.00300 -0.02234 0.00000 0.00000 22 3PX 0.00554 0.00622 0.00896 0.00000 0.00000 23 3PY -0.01116 -0.00326 0.00805 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.02310 -0.01513 25 4XX -0.00001 -0.00056 -0.00011 0.00000 0.00000 26 4YY -0.00094 -0.00015 0.00110 0.00000 0.00000 27 4ZZ 0.00022 0.00036 0.00018 0.00000 0.00000 28 4XY 0.00037 0.00077 0.00068 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 -0.00048 -0.00013 30 4YZ 0.00000 0.00000 0.00000 0.00126 -0.00051 31 3 C 1S 0.00099 -0.00061 -0.00235 0.00000 0.00000 32 2S -0.00234 0.00095 0.00546 0.00000 0.00000 33 2PX 0.00432 -0.00041 -0.00841 0.00000 0.00000 34 2PY 0.00342 -0.00154 -0.01181 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 -0.00005 0.00059 36 3S -0.00135 0.00133 0.00581 0.00000 0.00000 37 3PX 0.00149 -0.00067 -0.00355 0.00000 0.00000 38 3PY -0.00106 -0.00095 -0.00567 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00324 -0.00188 40 4XX -0.00032 -0.00045 0.00012 0.00000 0.00000 41 4YY 0.00009 0.00034 0.00000 0.00000 0.00000 42 4ZZ 0.00019 -0.00004 -0.00040 0.00000 0.00000 43 4XY -0.00086 -0.00010 0.00038 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 -0.00121 0.00056 45 4YZ 0.00000 0.00000 0.00000 -0.00080 0.00056 46 4 C 1S -0.00535 0.00211 0.00076 0.00000 0.00000 47 2S 0.01013 -0.00446 -0.00191 0.00000 0.00000 48 2PX 0.00204 -0.00067 0.00967 0.00000 0.00000 49 2PY -0.00646 0.00676 -0.00472 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 -0.00619 0.02007 51 3S 0.00773 -0.00203 -0.00798 0.00000 0.00000 52 3PX -0.00220 -0.00106 0.00239 0.00000 0.00000 53 3PY -0.00209 0.00110 0.00050 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 -0.00590 0.01406 55 4XX 0.00002 0.00037 0.00048 0.00000 0.00000 56 4YY -0.00014 -0.00046 -0.00028 0.00000 0.00000 57 4ZZ -0.00046 0.00029 -0.00009 0.00000 0.00000 58 4XY 0.00028 0.00009 0.00123 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00041 -0.00013 60 4YZ 0.00000 0.00000 0.00000 0.00013 -0.00075 61 5 H 1S 0.00039 -0.00022 -0.00092 -0.00318 0.00219 62 2S 0.00059 -0.00043 -0.00198 -0.00686 0.00469 63 6 H 1S 0.00039 -0.00022 -0.00092 0.00318 -0.00219 64 2S 0.00059 -0.00043 -0.00198 0.00686 -0.00469 65 7 O 1S -0.00128 -0.00031 -0.00046 0.00000 0.00000 66 2S 0.00201 0.00072 0.00069 0.00000 0.00000 67 2PX -0.00427 0.00007 -0.01023 0.00000 0.00000 68 2PY -0.00631 -0.00028 -0.00534 0.00000 0.00000 69 2PZ 0.00000 0.00000 0.00000 0.00623 -0.00052 70 3S 0.00339 0.00136 0.00131 0.00000 0.00000 71 3PX -0.00239 0.00002 -0.00589 0.00000 0.00000 72 3PY -0.00475 -0.00036 -0.00351 0.00000 0.00000 73 3PZ 0.00000 0.00000 0.00000 0.00497 -0.00233 74 4XX 0.00020 -0.00002 -0.00042 0.00000 0.00000 75 4YY 0.00009 -0.00007 0.00053 0.00000 0.00000 76 4ZZ -0.00027 0.00007 -0.00023 0.00000 0.00000 77 4XY 0.00051 -0.00019 0.00052 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 -0.00003 -0.00045 79 4YZ 0.00000 0.00000 0.00000 -0.00020 -0.00023 80 8 H 1S -0.00020 0.00083 -0.00775 0.00000 0.00000 81 2S -0.00317 0.00076 -0.00603 0.00000 0.00000 82 9 H 1S 0.00173 -0.00585 0.01630 0.00000 0.00000 83 2S 0.00089 -0.00145 0.01328 0.00000 0.00000 16 17 18 19 20 16 2 O 1S 2.07541 17 2S -0.17825 0.50625 18 2PX -0.01300 0.02492 0.53784 19 2PY 0.04039 -0.07795 -0.04221 0.65998 20 2PZ 0.00000 0.00000 0.00000 -0.00001 0.83128 21 3S -0.24137 0.58639 0.07356 -0.21058 -0.00001 22 3PX -0.01161 0.02272 0.27718 -0.05498 0.00001 23 3PY 0.02655 -0.05215 -0.04634 0.42008 -0.00001 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.59634 25 4XX -0.01796 0.00325 -0.01121 -0.00513 0.00000 26 4YY -0.01291 -0.00768 0.00063 0.04129 0.00000 27 4ZZ -0.01143 -0.01063 0.00155 -0.00691 0.00000 28 4XY -0.00209 0.00463 0.02487 -0.00831 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 -0.01275 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.03290 31 3 C 1S 0.00338 -0.00591 -0.03517 -0.05910 0.00000 32 2S -0.00165 0.00169 0.07163 0.13028 0.00000 33 2PX 0.02125 -0.05098 -0.10953 -0.20155 0.00000 34 2PY 0.02732 -0.06525 -0.18504 -0.22070 -0.00001 35 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00092 36 3S 0.02934 -0.07508 0.03756 0.09588 0.00000 37 3PX -0.00297 0.00726 -0.03801 -0.06806 0.00000 38 3PY 0.00264 -0.00253 -0.07735 -0.02018 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.07506 40 4XX 0.00105 -0.00161 -0.01368 0.01218 0.00000 41 4YY -0.00621 0.01489 0.02059 -0.00355 0.00000 42 4ZZ 0.00360 -0.00790 -0.01075 -0.01002 0.00000 43 4XY -0.00584 0.01392 0.00950 0.02878 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 -0.02767 45 4YZ 0.00000 0.00000 0.00000 0.00000 -0.02411 46 4 C 1S -0.00189 0.00789 -0.00761 0.02384 0.00000 47 2S 0.00439 -0.01541 0.01737 -0.05837 0.00000 48 2PX 0.00994 -0.02189 -0.01684 -0.02843 0.00000 49 2PY -0.00244 0.01975 -0.05821 0.05202 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 -0.16147 51 3S -0.02146 0.04432 0.00910 -0.12149 0.00000 52 3PX 0.00028 0.00423 -0.03238 0.04196 -0.00001 53 3PY 0.00868 -0.01671 -0.01401 0.05600 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 -0.15096 55 4XX 0.00006 0.00025 0.00107 -0.00121 0.00000 56 4YY -0.00128 0.00202 -0.00427 0.00631 0.00000 57 4ZZ -0.00031 0.00072 0.00007 0.00028 0.00000 58 4XY 0.00046 -0.00069 0.01023 -0.00534 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00623 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00052 61 5 H 1S 0.00968 -0.02276 -0.02969 -0.01463 -0.07196 62 2S 0.00418 -0.00998 -0.03763 -0.03414 -0.15658 63 6 H 1S 0.00968 -0.02276 -0.02969 -0.01464 0.07196 64 2S 0.00418 -0.00998 -0.03762 -0.03414 0.15658 65 7 O 1S 0.00098 -0.00207 -0.00985 0.01025 0.00000 66 2S -0.00207 0.00567 0.01684 -0.02611 0.00000 67 2PX -0.00985 0.01685 -0.01270 0.00485 0.00000 68 2PY -0.01025 0.02611 -0.00482 0.13509 0.00000 69 2PZ 0.00000 0.00000 0.00000 0.00000 0.05012 70 3S -0.01252 0.02576 0.08022 -0.05997 0.00001 71 3PX -0.01170 0.02379 -0.00097 0.00490 0.00000 72 3PY -0.00431 0.01146 -0.01163 0.10482 0.00000 73 3PZ 0.00000 0.00000 0.00000 0.00000 0.04794 74 4XX 0.00018 -0.00027 -0.00480 -0.00477 0.00000 75 4YY 0.00035 -0.00114 0.00067 0.00225 0.00000 76 4ZZ -0.00023 0.00091 -0.00252 0.00071 0.00000 77 4XY 0.00119 -0.00278 0.00039 -0.00397 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00085 79 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00104 80 8 H 1S -0.00362 0.01148 -0.03021 0.02500 0.00000 81 2S -0.00272 0.01116 -0.05152 0.05938 0.00000 82 9 H 1S 0.01485 -0.03175 0.04024 0.01991 0.00000 83 2S 0.01829 -0.03844 0.06455 0.02515 0.00000 21 22 23 24 25 21 3S 0.72533 22 3PX 0.05697 0.14536 23 3PY -0.13587 -0.04468 0.26883 24 3PZ -0.00001 0.00001 0.00000 0.43289 25 4XX 0.00226 -0.00555 -0.00270 0.00000 0.00096 26 4YY -0.01660 -0.00187 0.02586 0.00000 -0.00040 27 4ZZ -0.01074 0.00097 -0.00438 0.00000 0.00010 28 4XY 0.00678 0.01296 -0.00625 0.00000 -0.00028 29 4XZ 0.00000 0.00000 0.00000 -0.00858 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.02271 0.00000 31 3 C 1S 0.01994 -0.01029 -0.03533 0.00000 -0.00057 32 2S -0.05221 0.02241 0.07567 0.00000 0.00020 33 2PX -0.04084 -0.05452 -0.11876 0.00000 0.01066 34 2PY -0.03672 -0.08177 -0.13502 0.00000 0.00126 35 2PZ 0.00000 0.00000 0.00000 -0.02378 0.00000 36 3S -0.13232 0.00479 0.05627 0.00000 0.00116 37 3PX 0.01286 -0.01849 -0.04020 0.00000 0.00394 38 3PY 0.00497 -0.03807 -0.00946 0.00000 0.00029 39 3PZ 0.00000 0.00000 0.00000 0.04758 0.00000 40 4XX -0.00704 -0.00770 0.00760 0.00000 0.00008 41 4YY 0.02316 0.01192 -0.00255 0.00000 -0.00079 42 4ZZ -0.00948 -0.00576 -0.00576 0.00000 0.00073 43 4XY 0.01170 0.00321 0.01825 0.00000 -0.00003 44 4XZ 0.00000 0.00000 0.00000 -0.02146 0.00000 45 4YZ 0.00000 0.00000 0.00000 -0.01693 0.00000 46 4 C 1S -0.00275 -0.00531 0.01462 0.00000 0.00078 47 2S -0.00112 0.01027 -0.03916 0.00000 -0.00054 48 2PX -0.06595 -0.00698 -0.02546 0.00000 0.00238 49 2PY -0.02842 -0.03673 0.03251 0.00000 0.00200 50 2PZ 0.00000 0.00000 0.00000 -0.15001 0.00000 51 3S 0.08049 0.00723 -0.07871 0.00000 -0.00017 52 3PX -0.01688 -0.01941 0.02642 -0.00001 0.00169 53 3PY -0.03658 -0.01068 0.03703 0.00000 0.00089 54 3PZ 0.00000 0.00000 0.00000 -0.13078 0.00000 55 4XX -0.00376 0.00072 -0.00159 0.00000 -0.00009 56 4YY 0.00339 -0.00239 0.00475 0.00000 0.00020 57 4ZZ 0.00136 0.00002 0.00036 0.00000 -0.00002 58 4XY -0.00131 0.00589 -0.00351 0.00000 0.00042 59 4XZ 0.00000 0.00000 0.00000 0.00497 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00233 0.00000 61 5 H 1S -0.04351 -0.02026 -0.00850 -0.06573 0.00389 62 2S -0.01535 -0.02029 -0.01983 -0.12754 0.00295 63 6 H 1S -0.04352 -0.02026 -0.00851 0.06573 0.00389 64 2S -0.01536 -0.02029 -0.01984 0.12754 0.00295 65 7 O 1S -0.01252 -0.01170 0.00431 0.00000 0.00018 66 2S 0.02576 0.02379 -0.01146 0.00000 -0.00027 67 2PX 0.08024 -0.00097 0.01166 0.00000 -0.00480 68 2PY 0.05999 -0.00487 0.10482 0.00000 0.00477 69 2PZ 0.00000 0.00000 0.00000 0.04794 0.00000 70 3S 0.07936 0.06238 -0.03021 0.00001 -0.00070 71 3PX 0.06240 0.00299 0.00826 0.00000 -0.00246 72 3PY 0.03023 -0.00823 0.07911 0.00000 0.00276 73 3PZ 0.00000 0.00000 0.00000 0.04789 0.00000 74 4XX -0.00070 -0.00246 -0.00276 0.00000 0.00035 75 4YY -0.00513 -0.00011 0.00015 0.00000 -0.00042 76 4ZZ 0.00091 -0.00157 0.00068 0.00000 0.00014 77 4XY -0.00429 0.00026 -0.00308 0.00000 0.00002 78 4XZ 0.00000 0.00000 0.00000 0.00097 0.00000 79 4YZ 0.00000 0.00000 0.00000 -0.00034 0.00000 80 8 H 1S 0.01334 -0.01928 0.01788 0.00000 -0.00098 81 2S 0.00207 -0.03118 0.03979 0.00000 -0.00082 82 9 H 1S -0.07190 0.02081 0.01215 0.00000 0.00659 83 2S -0.07531 0.03179 0.01257 0.00000 0.00289 26 27 28 29 30 26 4YY 0.00297 27 4ZZ -0.00028 0.00056 28 4XY -0.00033 0.00022 0.00166 29 4XZ 0.00000 0.00000 0.00000 0.00057 30 4YZ 0.00000 0.00000 0.00000 -0.00051 0.00149 31 3 C 1S -0.00725 0.00159 -0.00467 0.00000 0.00000 32 2S 0.01336 -0.00246 0.00880 0.00000 0.00000 33 2PX -0.01607 0.00377 -0.00159 0.00000 0.00000 34 2PY -0.01102 0.00270 -0.00561 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00772 0.00749 36 3S 0.00978 0.00019 0.00630 0.00000 0.00000 37 3PX -0.00521 0.00046 -0.00043 0.00000 0.00000 38 3PY -0.00123 -0.00020 -0.00323 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00185 0.00528 40 4XX 0.00093 -0.00021 -0.00086 0.00000 0.00000 41 4YY -0.00026 -0.00025 0.00082 0.00000 0.00000 42 4ZZ -0.00083 0.00033 -0.00027 0.00000 0.00000 43 4XY 0.00135 -0.00057 0.00008 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00087 -0.00066 45 4YZ 0.00000 0.00000 0.00000 0.00042 -0.00098 46 4 C 1S 0.00136 0.00107 0.00137 0.00000 0.00000 47 2S -0.00256 -0.00121 -0.00312 0.00000 0.00000 48 2PX 0.00054 0.00092 -0.00186 0.00000 0.00000 49 2PY 0.00242 0.00444 0.00727 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 -0.00713 -0.00187 51 3S -0.00726 -0.00099 -0.00107 0.00000 0.00000 52 3PX 0.00218 -0.00052 -0.00207 0.00000 0.00000 53 3PY 0.00266 0.00101 0.00112 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 -0.00397 -0.00302 55 4XX 0.00028 0.00026 0.00058 0.00000 0.00000 56 4YY 0.00009 -0.00027 -0.00051 0.00000 0.00000 57 4ZZ -0.00007 0.00007 0.00019 0.00000 0.00000 58 4XY -0.00053 0.00023 0.00052 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 -0.00003 0.00020 60 4YZ 0.00000 0.00000 0.00000 0.00045 -0.00023 61 5 H 1S -0.00025 0.00040 0.00145 0.00473 0.00111 62 2S -0.00255 0.00056 -0.00058 0.00498 -0.00241 63 6 H 1S -0.00025 0.00041 0.00145 -0.00473 -0.00111 64 2S -0.00255 0.00056 -0.00058 -0.00498 0.00241 65 7 O 1S 0.00035 -0.00023 -0.00119 0.00000 0.00000 66 2S -0.00114 0.00091 0.00278 0.00000 0.00000 67 2PX 0.00067 -0.00252 -0.00039 0.00000 0.00000 68 2PY -0.00225 -0.00071 -0.00397 0.00000 0.00000 69 2PZ 0.00000 0.00000 0.00000 0.00085 0.00104 70 3S -0.00513 0.00091 0.00429 0.00000 0.00000 71 3PX -0.00011 -0.00158 -0.00026 0.00000 0.00000 72 3PY -0.00015 -0.00069 -0.00308 0.00000 0.00000 73 3PZ 0.00000 0.00000 0.00000 0.00097 0.00034 74 4XX -0.00042 0.00014 -0.00002 0.00000 0.00000 75 4YY 0.00088 -0.00015 0.00017 0.00000 0.00000 76 4ZZ -0.00015 0.00005 -0.00004 0.00000 0.00000 77 4XY -0.00017 0.00004 -0.00037 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00034 0.00004 79 4YZ 0.00000 0.00000 0.00000 -0.00004 -0.00019 80 8 H 1S 0.00118 0.00043 0.00134 0.00000 0.00000 81 2S 0.00344 0.00006 0.00026 0.00000 0.00000 82 9 H 1S 0.00037 0.00105 0.00475 0.00000 0.00000 83 2S 0.00189 0.00181 0.00598 0.00000 0.00000 31 32 33 34 35 31 3 C 1S 2.04964 32 2S -0.06519 0.34333 33 2PX -0.02151 0.03671 0.38187 34 2PY 0.00000 0.00000 -0.00002 0.29191 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.47093 36 3S -0.14887 0.25884 0.07300 -0.00002 0.00000 37 3PX -0.01591 0.03159 0.13598 0.00000 0.00000 38 3PY 0.00000 -0.00001 0.00000 0.07080 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.15934 40 4XX -0.01723 -0.00085 -0.00484 0.00000 0.00000 41 4YY -0.01311 -0.01014 -0.02271 0.00001 0.00000 42 4ZZ -0.01829 0.00086 0.02445 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 -0.02897 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.02717 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S -0.00335 0.00808 -0.01516 0.00240 0.00000 47 2S 0.00693 -0.01999 0.03650 -0.00488 0.00000 48 2PX 0.00844 -0.02063 0.03583 -0.04934 0.00000 49 2PY -0.00849 0.02910 -0.02132 -0.01998 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 -0.01955 51 3S 0.00798 -0.01715 0.06434 0.01712 0.00000 52 3PX 0.00476 -0.00503 0.02196 -0.04016 0.00000 53 3PY -0.00532 0.00998 0.00617 -0.03057 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 -0.01311 55 4XX -0.00102 0.00323 -0.01003 0.00300 0.00000 56 4YY 0.00099 -0.00234 0.00431 -0.00342 0.00000 57 4ZZ -0.00061 0.00095 -0.00041 0.00155 0.00000 58 4XY 0.00235 -0.00546 0.00841 -0.01181 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00005 60 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00059 61 5 H 1S -0.05985 0.12376 0.14157 -0.00002 0.23946 62 2S -0.01158 0.03428 0.09992 -0.00001 0.20929 63 6 H 1S -0.05985 0.12376 0.14158 -0.00002 -0.23945 64 2S -0.01159 0.03428 0.09993 -0.00001 -0.20928 65 7 O 1S 0.00338 -0.00166 0.02125 -0.02733 0.00000 66 2S -0.00591 0.00170 -0.05098 0.06527 0.00000 67 2PX -0.03516 0.07163 -0.10947 0.18505 0.00000 68 2PY 0.05912 -0.13032 0.20156 -0.22074 0.00000 69 2PZ 0.00000 0.00000 0.00000 0.00000 0.00094 70 3S 0.01993 -0.05221 -0.04082 0.03673 0.00000 71 3PX -0.01029 0.02241 -0.05449 0.08176 0.00000 72 3PY 0.03534 -0.07569 0.11876 -0.13504 0.00000 73 3PZ 0.00000 0.00000 0.00000 0.00000 -0.02377 74 4XX -0.00057 0.00020 0.01066 -0.00126 0.00000 75 4YY -0.00725 0.01336 -0.01607 0.01102 0.00000 76 4ZZ 0.00159 -0.00246 0.00377 -0.00270 0.00000 77 4XY 0.00467 -0.00880 0.00158 -0.00561 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00772 79 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00749 80 8 H 1S -0.00796 0.02156 -0.02967 0.02999 0.00000 81 2S -0.00840 0.02555 -0.04924 0.03154 0.00000 82 9 H 1S -0.00796 0.02156 -0.02968 -0.02999 0.00000 83 2S -0.00840 0.02555 -0.04925 -0.03155 0.00000 36 37 38 39 40 36 3S 0.22855 37 3PX 0.03128 0.05293 38 3PY -0.00001 0.00000 0.02554 39 3PZ 0.00000 0.00000 0.00000 0.06686 40 4XX -0.00019 -0.00132 0.00000 0.00000 0.00146 41 4YY -0.01287 -0.00766 0.00000 0.00000 -0.00083 42 4ZZ 0.00598 0.00814 0.00000 0.00000 0.00009 43 4XY 0.00000 0.00000 -0.00483 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00454 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.01117 -0.01096 0.00163 0.00000 -0.00151 47 2S -0.01417 0.01846 -0.00508 0.00000 0.00384 48 2PX -0.03347 0.02318 -0.04528 0.00000 0.01231 49 2PY 0.04306 -0.01787 -0.00144 0.00000 0.00204 50 2PZ 0.00000 0.00000 0.00000 -0.02504 0.00000 51 3S -0.00422 0.02424 0.00674 0.00000 0.00010 52 3PX -0.00243 0.00862 -0.01218 0.00000 0.00350 53 3PY 0.01396 0.00003 -0.00441 0.00000 0.00028 54 3PZ 0.00000 0.00000 0.00000 -0.02233 0.00000 55 4XX 0.00043 -0.00301 -0.00167 0.00000 0.00078 56 4YY -0.00134 0.00149 0.00106 0.00000 -0.00032 57 4ZZ 0.00133 -0.00067 0.00095 0.00000 -0.00045 58 4XY -0.00581 0.00355 -0.00567 0.00000 -0.00012 59 4XZ 0.00000 0.00000 0.00000 0.00324 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00188 0.00000 61 5 H 1S 0.11169 0.05638 -0.00001 0.06855 -0.00035 62 2S 0.03605 0.03785 0.00000 0.04359 -0.00008 63 6 H 1S 0.11169 0.05639 -0.00001 -0.06855 -0.00035 64 2S 0.03605 0.03785 0.00000 -0.04359 -0.00008 65 7 O 1S 0.02934 -0.00297 -0.00264 0.00000 0.00105 66 2S -0.07508 0.00726 0.00254 0.00000 -0.00161 67 2PX 0.03756 -0.03798 0.07735 0.00000 -0.01368 68 2PY -0.09588 0.06805 -0.02018 0.00000 -0.01217 69 2PZ 0.00000 0.00000 0.00000 0.07508 0.00000 70 3S -0.13232 0.01286 -0.00497 0.00000 -0.00704 71 3PX 0.00479 -0.01847 0.03808 0.00000 -0.00770 72 3PY -0.05627 0.04018 -0.00946 0.00000 -0.00760 73 3PZ 0.00000 0.00000 0.00000 0.04759 0.00000 74 4XX 0.00116 0.00395 -0.00029 0.00000 0.00008 75 4YY 0.00978 -0.00521 0.00123 0.00000 0.00093 76 4ZZ 0.00019 0.00046 0.00020 0.00000 -0.00021 77 4XY -0.00630 0.00042 -0.00323 0.00000 0.00086 78 4XZ 0.00000 0.00000 0.00000 0.00185 0.00000 79 4YZ 0.00000 0.00000 0.00000 -0.00528 0.00000 80 8 H 1S 0.03217 -0.01671 0.02384 0.00000 -0.00181 81 2S 0.03194 -0.02357 0.02401 0.00000 -0.00064 82 9 H 1S 0.03217 -0.01672 -0.02385 0.00000 -0.00181 83 2S 0.03194 -0.02358 -0.02401 0.00000 -0.00064 41 42 43 44 45 41 4YY 0.00339 42 4ZZ -0.00176 0.00188 43 4XY 0.00000 0.00000 0.00354 44 4XZ 0.00000 0.00000 0.00000 0.00332 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00149 46 4 C 1S 0.00233 -0.00108 0.00084 0.00000 0.00000 47 2S -0.00507 0.00231 -0.00188 0.00000 0.00000 48 2PX -0.01138 0.00337 -0.00374 0.00000 0.00000 49 2PY -0.00509 0.00222 0.00173 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00035 0.00679 51 3S -0.00420 0.00396 -0.00101 0.00000 0.00000 52 3PX -0.00487 0.00211 0.00381 0.00000 0.00000 53 3PY -0.00181 0.00123 0.00305 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00240 0.00509 55 4XX -0.00008 -0.00048 -0.00103 0.00000 0.00000 56 4YY 0.00009 0.00019 0.00086 0.00000 0.00000 57 4ZZ 0.00034 -0.00004 0.00010 0.00000 0.00000 58 4XY 0.00000 0.00040 0.00038 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 -0.00121 0.00080 60 4YZ 0.00000 0.00000 0.00000 -0.00056 0.00056 61 5 H 1S -0.01225 0.00920 0.00000 0.01834 0.00000 62 2S -0.00752 0.00645 0.00000 0.02184 0.00000 63 6 H 1S -0.01225 0.00920 0.00000 -0.01834 0.00000 64 2S -0.00752 0.00645 0.00000 -0.02184 0.00000 65 7 O 1S -0.00621 0.00360 0.00584 0.00000 0.00000 66 2S 0.01489 -0.00790 -0.01392 0.00000 0.00000 67 2PX 0.02059 -0.01075 -0.00949 0.00000 0.00000 68 2PY 0.00354 0.01002 0.02879 0.00000 0.00000 69 2PZ 0.00000 0.00000 0.00000 -0.02767 0.02412 70 3S 0.02316 -0.00948 -0.01170 0.00000 0.00000 71 3PX 0.01193 -0.00576 -0.00320 0.00000 0.00000 72 3PY 0.00255 0.00576 0.01825 0.00000 0.00000 73 3PZ 0.00000 0.00000 0.00000 -0.02146 0.01693 74 4XX -0.00079 0.00073 0.00003 0.00000 0.00000 75 4YY -0.00026 -0.00083 -0.00135 0.00000 0.00000 76 4ZZ -0.00025 0.00034 0.00057 0.00000 0.00000 77 4XY -0.00082 0.00027 0.00008 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00087 -0.00042 79 4YZ 0.00000 0.00000 0.00000 0.00066 -0.00098 80 8 H 1S 0.00067 -0.00069 0.00046 0.00000 0.00000 81 2S 0.00085 -0.00180 0.00077 0.00000 0.00000 82 9 H 1S 0.00067 -0.00069 -0.00045 0.00000 0.00000 83 2S 0.00085 -0.00180 -0.00077 0.00000 0.00000 46 47 48 49 50 46 4 C 1S 2.05160 47 2S -0.06541 0.33366 48 2PX 0.01823 -0.03015 0.34317 49 2PY 0.00922 -0.01672 -0.04570 0.43229 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.39662 51 3S -0.14245 0.24437 -0.07550 -0.00021 0.00000 52 3PX 0.02341 -0.04643 0.08175 -0.01510 0.00000 53 3PY 0.00300 0.00068 -0.01633 0.10156 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.26482 55 4XX -0.01794 -0.00068 0.01495 0.02060 0.00000 56 4YY -0.01933 0.00147 -0.01026 -0.00860 0.00000 57 4ZZ -0.01087 -0.01801 -0.00301 -0.00142 0.00000 58 4XY 0.00388 -0.00792 0.02067 -0.00396 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00108 60 4YZ 0.00000 0.00000 0.00000 0.00000 -0.01494 61 5 H 1S -0.00407 0.00939 0.01752 0.00644 0.00534 62 2S -0.00420 0.01020 0.02230 -0.00119 0.03148 63 6 H 1S -0.00407 0.00939 0.01752 0.00644 -0.00534 64 2S -0.00420 0.01020 0.02230 -0.00119 -0.03148 65 7 O 1S 0.00626 -0.00688 -0.03615 -0.00987 0.00000 66 2S -0.00901 0.00847 0.08373 0.03398 0.00000 67 2PX 0.06658 -0.14033 -0.30581 -0.13838 0.00000 68 2PY 0.02666 -0.05783 -0.12389 -0.04329 0.00000 69 2PZ 0.00000 0.00000 0.00000 0.00000 0.05843 70 3S -0.00073 -0.01556 0.06845 -0.03390 -0.00001 71 3PX 0.03499 -0.07082 -0.16325 -0.07395 0.00000 72 3PY 0.02256 -0.04505 -0.08704 -0.03092 0.00000 73 3PZ 0.00000 0.00000 0.00000 0.00000 0.00438 74 4XX -0.00576 0.00963 0.00054 0.00938 0.00000 75 4YY -0.00053 0.00115 0.00680 0.00070 0.00000 76 4ZZ 0.00347 -0.00494 -0.00453 0.00299 0.00000 77 4XY -0.00601 0.01132 0.01674 -0.00400 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 -0.01096 79 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00709 80 8 H 1S -0.06804 0.13472 -0.18521 0.18492 0.00000 81 2S -0.01815 0.04269 -0.14337 0.15502 0.00000 82 9 H 1S 0.01722 -0.03805 0.00461 0.04674 0.00000 83 2S 0.01903 -0.03982 0.02301 0.07949 0.00000 51 52 53 54 55 51 3S 0.22209 52 3PX -0.04494 0.03434 53 3PY -0.00728 -0.00169 0.03244 54 3PZ 0.00000 0.00000 0.00000 0.17979 55 4XX -0.00318 0.00093 0.00365 0.00000 0.00269 56 4YY 0.00283 -0.00079 -0.00060 0.00000 -0.00120 57 4ZZ -0.01095 0.00144 -0.00083 0.00000 -0.00025 58 4XY -0.01101 0.00547 0.00063 0.00000 0.00057 59 4XZ 0.00000 0.00000 0.00000 -0.00045 0.00000 60 4YZ 0.00000 0.00000 0.00000 -0.01021 0.00000 61 5 H 1S 0.01675 0.00972 0.00626 0.00901 -0.00166 62 2S 0.01454 0.00936 0.00262 0.03273 -0.00151 63 6 H 1S 0.01675 0.00972 0.00626 -0.00901 -0.00166 64 2S 0.01454 0.00935 0.00262 -0.03272 -0.00151 65 7 O 1S 0.02879 0.00759 -0.01343 0.00000 -0.00614 66 2S -0.07824 -0.02236 0.02920 0.00000 0.01483 67 2PX -0.07015 -0.07136 -0.03788 0.00000 -0.01795 68 2PY -0.05001 0.01596 0.04480 0.00000 -0.02289 69 2PZ 0.00000 0.00000 0.00000 0.01408 0.00000 70 3S -0.10505 -0.02688 0.02196 -0.00001 0.00995 71 3PX -0.03515 -0.03707 -0.01804 0.00000 -0.01015 72 3PY -0.03979 0.00951 0.02847 0.00000 -0.01499 73 3PZ 0.00000 0.00000 0.00000 -0.01491 0.00000 74 4XX 0.00775 -0.00072 0.00294 0.00000 0.00033 75 4YY 0.00066 -0.00022 -0.00288 0.00000 0.00126 76 4ZZ -0.00130 0.00078 0.00071 0.00000 -0.00049 77 4XY 0.00677 0.00321 -0.00145 0.00000 0.00056 78 4XZ 0.00000 0.00000 0.00000 -0.00684 0.00000 79 4YZ 0.00000 0.00000 0.00000 -0.00371 0.00000 80 8 H 1S 0.13010 -0.06114 0.04483 0.00000 0.00212 81 2S 0.05378 -0.03809 0.03591 0.00000 0.00203 82 9 H 1S -0.05943 0.00609 0.01983 0.00000 0.00412 83 2S -0.05457 0.00554 0.02220 0.00000 0.00734 56 57 58 59 60 56 4YY 0.00111 57 4ZZ 0.00023 0.00119 58 4XY -0.00035 0.00011 0.00272 59 4XZ 0.00000 0.00000 0.00000 0.00126 60 4YZ 0.00000 0.00000 0.00000 0.00073 0.00117 61 5 H 1S 0.00039 -0.00022 0.00092 -0.00318 -0.00219 62 2S 0.00059 -0.00043 0.00198 -0.00687 -0.00469 63 6 H 1S 0.00039 -0.00022 0.00092 0.00318 0.00219 64 2S 0.00059 -0.00043 0.00198 0.00686 0.00469 65 7 O 1S 0.00203 0.00227 -0.00692 0.00000 0.00000 66 2S -0.00460 -0.00461 0.01579 0.00000 0.00000 67 2PX 0.00924 0.01221 -0.01899 0.00000 0.00000 68 2PY 0.01703 0.00439 0.01406 0.00000 0.00000 69 2PZ 0.00000 0.00000 0.00000 0.03206 0.01874 70 3S -0.00162 -0.00299 0.02234 0.00000 0.00000 71 3PX 0.00555 0.00622 -0.00895 0.00000 0.00000 72 3PY 0.01115 0.00326 0.00805 0.00000 0.00000 73 3PZ 0.00000 0.00000 0.00000 0.02310 0.01512 74 4XX -0.00001 -0.00056 0.00011 0.00000 0.00000 75 4YY -0.00094 -0.00015 -0.00110 0.00000 0.00000 76 4ZZ 0.00022 0.00036 -0.00018 0.00000 0.00000 77 4XY -0.00037 -0.00077 0.00068 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 -0.00048 0.00013 79 4YZ 0.00000 0.00000 0.00000 -0.00126 -0.00051 80 8 H 1S 0.00173 -0.00585 -0.01630 0.00000 0.00000 81 2S 0.00090 -0.00145 -0.01328 0.00000 0.00000 82 9 H 1S -0.00020 0.00083 0.00775 0.00000 0.00000 83 2S -0.00317 0.00076 0.00603 0.00000 0.00000 61 62 63 64 65 61 5 H 1S 0.22389 62 2S 0.17888 0.17952 63 6 H 1S -0.04369 -0.08640 0.22389 64 2S -0.08640 -0.12103 0.17888 0.17951 65 7 O 1S 0.00968 0.00418 0.00968 0.00418 2.07541 66 2S -0.02276 -0.00998 -0.02276 -0.00998 -0.17825 67 2PX -0.02968 -0.03762 -0.02968 -0.03762 -0.01300 68 2PY 0.01464 0.03414 0.01463 0.03414 -0.04039 69 2PZ -0.07197 -0.15661 0.07197 0.15661 0.00000 70 3S -0.04351 -0.01536 -0.04351 -0.01535 -0.24137 71 3PX -0.02026 -0.02029 -0.02026 -0.02029 -0.01161 72 3PY 0.00850 0.01983 0.00850 0.01983 -0.02655 73 3PZ -0.06574 -0.12757 0.06574 0.12756 0.00000 74 4XX 0.00389 0.00295 0.00389 0.00295 -0.01796 75 4YY -0.00025 -0.00255 -0.00025 -0.00255 -0.01291 76 4ZZ 0.00041 0.00056 0.00040 0.00056 -0.01143 77 4XY -0.00145 0.00058 -0.00145 0.00058 0.00209 78 4XZ 0.00473 0.00498 -0.00473 -0.00498 0.00000 79 4YZ -0.00111 0.00241 0.00111 -0.00241 0.00000 80 8 H 1S -0.00414 -0.00979 -0.00414 -0.00979 0.01485 81 2S -0.00845 -0.01306 -0.00846 -0.01306 0.01829 82 9 H 1S -0.00413 -0.00979 -0.00414 -0.00979 -0.00362 83 2S -0.00845 -0.01306 -0.00846 -0.01306 -0.00272 66 67 68 69 70 66 2S 0.50624 67 2PX 0.02492 0.53785 68 2PY 0.07794 0.04223 0.65997 69 2PZ 0.00000 0.00000 0.00000 0.83130 70 3S 0.58637 0.07352 0.21059 0.00000 0.72530 71 3PX 0.02272 0.27719 0.05502 0.00000 0.05695 72 3PY 0.05216 0.04638 0.42006 0.00000 0.13588 73 3PZ 0.00000 0.00000 0.00000 0.59635 0.00000 74 4XX 0.00325 -0.01121 0.00513 0.00000 0.00227 75 4YY -0.00768 0.00063 -0.04129 0.00000 -0.01660 76 4ZZ -0.01063 0.00155 0.00691 0.00000 -0.01074 77 4XY -0.00463 -0.02487 -0.00831 0.00000 -0.00678 78 4XZ 0.00000 0.00000 0.00000 -0.01275 0.00000 79 4YZ 0.00000 0.00000 0.00000 -0.03290 0.00000 80 8 H 1S -0.03174 0.04024 -0.01992 0.00000 -0.07191 81 2S -0.03843 0.06454 -0.02515 0.00000 -0.07530 82 9 H 1S 0.01148 -0.03021 -0.02500 0.00000 0.01335 83 2S 0.01115 -0.05154 -0.05937 0.00000 0.00207 71 72 73 74 75 71 3PX 0.14537 72 3PY 0.04472 0.26881 73 3PZ 0.00000 0.00000 0.43289 74 4XX -0.00555 0.00270 0.00000 0.00096 75 4YY -0.00188 -0.02585 0.00000 -0.00040 0.00297 76 4ZZ 0.00097 0.00438 0.00000 0.00010 -0.00028 77 4XY -0.01296 -0.00625 0.00000 0.00028 0.00033 78 4XZ 0.00000 0.00000 -0.00858 0.00000 0.00000 79 4YZ 0.00000 0.00000 -0.02271 0.00000 0.00000 80 8 H 1S 0.02081 -0.01215 0.00000 0.00658 0.00037 81 2S 0.03179 -0.01257 0.00000 0.00289 0.00189 82 9 H 1S -0.01929 -0.01787 0.00000 -0.00098 0.00118 83 2S -0.03119 -0.03978 0.00000 -0.00082 0.00344 76 77 78 79 80 76 4ZZ 0.00056 77 4XY -0.00022 0.00166 78 4XZ 0.00000 0.00000 0.00057 79 4YZ 0.00000 0.00000 0.00051 0.00149 80 8 H 1S 0.00105 -0.00475 0.00000 0.00000 0.21350 81 2S 0.00181 -0.00598 0.00000 0.00000 0.14950 82 9 H 1S 0.00043 -0.00134 0.00000 0.00000 -0.00660 83 2S 0.00006 -0.00026 0.00000 0.00000 0.00063 81 82 83 81 2S 0.11903 82 9 H 1S 0.00063 0.21350 83 2S 0.00742 0.14951 0.11904 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05160 2 2S -0.01433 0.33366 3 2PX 0.00000 0.00000 0.34321 4 2PY 0.00000 0.00000 0.00000 0.43229 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.39659 6 3S -0.02625 0.19849 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.04658 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.05787 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.15087 10 4XX -0.00142 -0.00048 0.00000 0.00000 0.00000 11 4YY -0.00153 0.00104 0.00000 0.00000 0.00000 12 4ZZ -0.00086 -0.01279 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 O 1S 0.00000 -0.00006 -0.00074 -0.00008 0.00000 17 2S -0.00002 0.00084 0.01348 0.00208 0.00000 18 2PX -0.00037 0.01730 0.05221 0.01151 0.00000 19 2PY -0.00006 0.00271 0.01031 -0.00072 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00282 21 3S -0.00003 -0.00437 0.01816 -0.00342 0.00000 22 3PX -0.00370 0.03299 0.04231 0.01314 0.00000 23 3PY -0.00091 0.00797 0.01546 -0.00436 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00092 25 4XX -0.00021 0.00270 0.00017 0.00175 0.00000 26 4YY 0.00000 0.00013 0.00118 0.00000 0.00000 27 4ZZ 0.00000 -0.00040 -0.00054 0.00014 0.00000 28 4XY -0.00014 0.00148 0.00313 0.00024 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00168 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00041 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00020 -0.00040 -0.00018 0.00000 33 2PX 0.00000 -0.00071 -0.00127 -0.00026 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 0.00011 -0.00119 -0.00300 -0.00120 0.00000 37 3PX 0.00035 -0.00389 -0.00410 -0.00128 0.00000 38 3PY 0.00002 -0.00033 -0.00325 -0.00005 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00135 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 C 1S 0.00000 -0.00094 0.00000 -0.00407 0.00000 47 2S -0.00094 0.01759 0.00000 0.05247 0.00000 48 2PX 0.00000 0.00000 0.00544 0.00000 0.00000 49 2PY -0.00407 0.05247 0.00000 0.10579 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.04069 51 3S -0.00049 0.01100 0.00000 0.03640 0.00000 52 3PX 0.00000 0.00000 0.00835 0.00000 0.00000 53 3PY -0.00115 0.01462 0.00000 0.01180 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.05414 55 4XX 0.00001 -0.00108 0.00000 -0.00244 0.00000 56 4YY -0.00031 0.00349 0.00000 0.00272 0.00000 57 4ZZ 0.00000 -0.00044 0.00000 -0.00100 0.00000 58 4XY 0.00000 0.00000 0.00185 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00385 61 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S -0.00001 0.00016 0.00046 0.00001 0.00021 63 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S -0.00001 0.00016 0.00046 0.00001 0.00021 65 7 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 -0.00003 -0.00007 -0.00009 0.00000 67 2PX 0.00000 -0.00004 0.00005 -0.00031 0.00000 68 2PY 0.00000 -0.00020 -0.00015 -0.00034 0.00000 69 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00014 70 3S -0.00001 -0.00005 -0.00229 0.00138 0.00000 71 3PX 0.00003 -0.00069 0.00023 -0.00311 0.00000 72 3PY 0.00013 -0.00371 -0.00215 -0.00297 0.00000 73 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00409 74 4XX 0.00000 0.00000 0.00002 -0.00003 0.00000 75 4YY 0.00000 -0.00004 0.00001 -0.00006 0.00000 76 4ZZ 0.00000 0.00000 0.00000 -0.00002 0.00000 77 4XY 0.00000 0.00005 0.00003 0.00019 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00003 79 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 80 8 H 1S 0.00000 -0.00021 -0.00002 -0.00054 0.00000 81 2S 0.00023 -0.00379 -0.00084 -0.00753 0.00000 82 9 H 1S -0.00234 0.03787 0.05140 0.04714 0.00000 83 2S -0.00170 0.02055 0.02808 0.02789 0.00000 6 7 8 9 10 6 3S 0.22208 7 3PX 0.00000 0.03435 8 3PY 0.00000 0.00000 0.03244 9 3PZ 0.00000 0.00000 0.00000 0.17976 10 4XX -0.00200 0.00000 0.00000 0.00000 0.00269 11 4YY 0.00178 0.00000 0.00000 0.00000 -0.00040 12 4ZZ -0.00690 0.00000 0.00000 0.00000 -0.00008 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 O 1S 0.00111 0.00058 -0.00039 0.00000 -0.00013 17 2S -0.01788 -0.00875 0.00434 0.00000 0.00290 18 2PX 0.00868 0.00665 0.00311 0.00000 0.00395 19 2PY 0.00235 -0.00131 0.00411 0.00000 0.00280 20 2PZ 0.00000 0.00000 0.00000 0.00173 0.00000 21 3S -0.04938 -0.01567 0.00486 0.00000 0.00315 22 3PX 0.01619 0.00420 0.00391 0.00000 0.00385 23 3PY 0.00696 -0.00206 0.01068 0.00000 0.00344 24 3PZ 0.00000 0.00000 0.00000 -0.00681 0.00000 25 4XX 0.00253 -0.00027 0.00061 0.00000 0.00011 26 4YY 0.00017 -0.00009 -0.00028 0.00000 0.00026 27 4ZZ -0.00031 0.00032 0.00011 0.00000 -0.00006 28 4XY 0.00038 0.00012 0.00016 0.00000 0.00014 29 4XZ 0.00000 0.00000 0.00000 0.00100 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00021 0.00000 31 3 C 1S 0.00008 0.00015 0.00005 0.00000 0.00000 32 2S -0.00144 -0.00106 -0.00065 0.00000 0.00006 33 2PX -0.00576 -0.00389 0.00044 0.00000 0.00037 34 2PY 0.00048 -0.00288 -0.00097 0.00000 0.00004 35 2PZ 0.00000 0.00000 0.00000 -0.00071 0.00000 36 3S -0.00093 -0.00089 -0.00159 0.00000 0.00004 37 3PX -0.00888 -0.00334 0.00001 0.00000 0.00066 38 3PY 0.00077 -0.00230 -0.00071 0.00000 -0.00014 39 3PZ 0.00000 0.00000 0.00000 -0.00493 0.00000 40 4XX 0.00001 0.00077 -0.00002 0.00000 0.00003 41 4YY -0.00024 -0.00076 0.00005 0.00000 0.00000 42 4ZZ 0.00021 0.00030 -0.00005 0.00000 0.00000 43 4XY 0.00003 -0.00022 -0.00009 0.00000 0.00002 44 4XZ 0.00000 0.00000 0.00000 -0.00012 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00008 0.00000 46 4 C 1S -0.00049 0.00000 -0.00115 0.00000 0.00001 47 2S 0.01100 0.00000 0.01462 0.00000 -0.00108 48 2PX 0.00000 0.00835 0.00000 0.00000 0.00000 49 2PY 0.03640 0.00000 0.01180 0.00000 -0.00244 50 2PZ 0.00000 0.00000 0.00000 0.05414 0.00000 51 3S -0.01315 0.00000 0.00567 0.00000 -0.00234 52 3PX 0.00000 0.00279 0.00000 0.00000 0.00000 53 3PY 0.00567 0.00000 0.00037 0.00000 -0.00188 54 3PZ 0.00000 0.00000 0.00000 0.08514 0.00000 55 4XX -0.00234 0.00000 -0.00188 0.00000 0.00006 56 4YY 0.00277 0.00000 0.00088 0.00000 0.00000 57 4ZZ -0.00053 0.00000 -0.00049 0.00000 0.00001 58 4XY 0.00000 0.00039 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00229 0.00000 61 5 H 1S 0.00015 0.00030 -0.00005 0.00009 0.00000 62 2S 0.00105 0.00142 -0.00010 0.00162 -0.00003 63 6 H 1S 0.00015 0.00030 -0.00005 0.00009 0.00000 64 2S 0.00105 0.00142 -0.00010 0.00162 -0.00003 65 7 O 1S -0.00013 0.00000 -0.00015 0.00000 0.00000 66 2S 0.00209 0.00034 0.00190 0.00000 0.00000 67 2PX -0.00023 0.00060 -0.00085 0.00000 0.00000 68 2PY -0.00424 0.00255 -0.00340 0.00000 0.00000 69 2PZ 0.00000 0.00000 0.00000 -0.00372 0.00000 70 3S 0.01210 -0.00315 0.00957 0.00000 -0.00013 71 3PX -0.00107 0.00070 -0.00274 0.00000 -0.00003 72 3PY -0.01627 0.00677 -0.00791 0.00000 -0.00015 73 3PZ 0.00000 0.00000 0.00000 -0.01913 0.00000 74 4XX -0.00001 0.00014 -0.00015 0.00000 0.00000 75 4YY -0.00064 0.00032 -0.00041 0.00000 0.00000 76 4ZZ -0.00005 -0.00005 -0.00012 0.00000 0.00000 77 4XY 0.00005 0.00006 0.00008 0.00000 -0.00001 78 4XZ 0.00000 0.00000 0.00000 0.00013 0.00000 79 4YZ 0.00000 0.00000 0.00000 -0.00013 0.00000 80 8 H 1S -0.00376 -0.00038 -0.00322 0.00000 0.00001 81 2S -0.01301 -0.00079 -0.00827 0.00000 0.00050 82 9 H 1S 0.04966 0.02323 0.01564 0.00000 0.00065 83 2S 0.03818 0.01629 0.01411 0.00000 0.00081 11 12 13 14 15 11 4YY 0.00111 12 4ZZ 0.00008 0.00119 13 4XY 0.00000 0.00000 0.00272 14 4XZ 0.00000 0.00000 0.00000 0.00126 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00117 16 2 O 1S 0.00001 0.00000 -0.00010 0.00000 0.00000 17 2S -0.00023 -0.00012 0.00176 0.00000 0.00000 18 2PX -0.00073 -0.00046 0.00292 0.00000 0.00000 19 2PY 0.00015 -0.00006 0.00024 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00283 0.00063 21 3S -0.00031 -0.00052 0.00210 0.00000 0.00000 22 3PX -0.00206 -0.00207 0.00094 0.00000 0.00000 23 3PY -0.00062 -0.00041 0.00102 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00449 0.00112 25 4XX 0.00000 -0.00007 0.00003 0.00000 0.00000 26 4YY -0.00004 -0.00001 0.00002 0.00000 0.00000 27 4ZZ 0.00001 0.00002 -0.00001 0.00000 0.00000 28 4XY 0.00001 -0.00005 -0.00005 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00012 -0.00002 30 4YZ 0.00000 0.00000 0.00000 0.00015 -0.00001 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 0.00016 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 0.00007 0.00016 0.00000 0.00000 37 3PX -0.00023 0.00010 0.00020 0.00000 0.00000 38 3PY 0.00003 0.00004 -0.00017 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00017 -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 C 1S -0.00031 0.00000 0.00000 0.00000 0.00000 47 2S 0.00349 -0.00044 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00185 0.00000 0.00000 49 2PY 0.00272 -0.00100 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00385 51 3S 0.00277 -0.00053 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00039 0.00000 0.00000 53 3PY 0.00088 -0.00049 0.00000 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00229 55 4XX 0.00000 0.00001 0.00000 0.00000 0.00000 56 4YY -0.00007 -0.00007 0.00000 0.00000 0.00000 57 4ZZ -0.00007 0.00002 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 -0.00040 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00003 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00024 61 5 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 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S 0.00001 0.00000 -0.00001 -0.00005 0.00001 65 7 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00001 0.00000 0.00000 0.00000 0.00000 67 2PX 0.00002 0.00000 0.00004 0.00000 0.00000 68 2PY 0.00003 0.00000 0.00003 0.00000 0.00000 69 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 3S 0.00017 0.00003 0.00005 0.00000 0.00000 71 3PX 0.00023 0.00000 0.00025 0.00000 0.00000 72 3PY 0.00047 0.00002 0.00028 0.00000 0.00000 73 3PZ 0.00000 0.00000 0.00000 0.00011 -0.00007 74 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YY 0.00000 0.00000 0.00001 0.00000 0.00000 76 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 4XY 0.00001 0.00000 0.00001 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.00000 0.00000 0.00005 0.00000 0.00000 81 2S -0.00035 0.00005 0.00020 0.00000 0.00000 82 9 H 1S 0.00048 -0.00071 0.00483 0.00000 0.00000 83 2S 0.00035 -0.00052 0.00092 0.00000 0.00000 16 17 18 19 20 16 2 O 1S 2.07541 17 2S -0.04166 0.50625 18 2PX 0.00000 0.00000 0.53784 19 2PY 0.00000 0.00000 0.00000 0.65998 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.83128 21 3S -0.04038 0.44779 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.13901 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.21068 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.29908 25 4XX -0.00060 0.00178 0.00000 0.00000 0.00000 26 4YY -0.00043 -0.00420 0.00000 0.00000 0.00000 27 4ZZ -0.00038 -0.00581 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 -0.00001 -0.00009 -0.00020 0.00000 32 2S -0.00001 0.00014 0.00491 0.01228 0.00000 33 2PX -0.00022 0.00455 0.00404 0.02154 0.00000 34 2PY -0.00040 0.00800 0.01978 0.02340 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00004 36 3S 0.00105 -0.01611 0.00283 0.00992 0.00000 37 3PX 0.00014 -0.00173 -0.00114 0.00799 0.00000 38 3PY -0.00017 0.00083 0.00908 0.00093 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00865 40 4XX 0.00001 -0.00013 -0.00040 0.00140 0.00000 41 4YY -0.00008 0.00198 0.00288 -0.00042 0.00000 42 4ZZ 0.00000 -0.00017 -0.00022 -0.00028 0.00000 43 4XY -0.00009 0.00196 0.00082 0.00461 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00129 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00155 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00003 -0.00004 -0.00020 0.00000 48 2PX 0.00000 -0.00007 0.00005 -0.00015 0.00000 49 2PY 0.00000 -0.00009 -0.00031 -0.00034 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00014 51 3S -0.00013 0.00209 -0.00023 -0.00424 0.00000 52 3PX 0.00000 0.00034 0.00060 0.00255 0.00000 53 3PY -0.00015 0.00190 -0.00085 -0.00340 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00372 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00001 0.00002 0.00003 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00004 0.00003 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S 0.00000 -0.00005 -0.00009 -0.00003 -0.00013 62 2S 0.00004 -0.00071 -0.00155 -0.00111 -0.00396 63 6 H 1S 0.00000 -0.00005 -0.00009 -0.00003 -0.00013 64 2S 0.00004 -0.00071 -0.00155 -0.00111 -0.00396 65 7 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 67 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 2PY 0.00000 -0.00001 0.00000 -0.00008 0.00000 69 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 3S -0.00001 0.00035 0.00000 -0.00108 0.00000 71 3PX 0.00000 0.00000 -0.00001 0.00000 0.00000 72 3PY 0.00002 -0.00055 0.00000 -0.00603 0.00000 73 3PZ 0.00000 0.00000 0.00000 0.00000 0.00038 74 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 76 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 0.00003 0.00011 0.00016 0.00000 82 9 H 1S 0.00000 -0.00006 -0.00015 -0.00001 0.00000 83 2S 0.00017 -0.00259 -0.00357 -0.00016 0.00000 21 22 23 24 25 21 3S 0.72533 22 3PX 0.00000 0.14536 23 3PY 0.00000 0.00000 0.26883 24 3PZ 0.00000 0.00000 0.00000 0.43289 25 4XX 0.00158 0.00000 0.00000 0.00000 0.00096 26 4YY -0.01161 0.00000 0.00000 0.00000 -0.00013 27 4ZZ -0.00751 0.00000 0.00000 0.00000 0.00003 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 0.00079 -0.00063 -0.00298 0.00000 -0.00001 32 2S -0.01358 0.00628 0.02914 0.00000 0.00003 33 2PX 0.00648 -0.00058 0.02961 0.00000 -0.00059 34 2PY 0.00801 0.02039 0.02034 0.00000 -0.00027 35 2PZ 0.00000 0.00000 0.00000 -0.00457 0.00000 36 3S -0.05944 0.00137 0.02209 0.00000 0.00030 37 3PX -0.00465 -0.00383 0.01269 0.00000 -0.00070 38 3PY -0.00247 0.01202 -0.00003 0.00000 -0.00011 39 3PZ 0.00000 0.00000 0.00000 0.02080 0.00000 40 4XX -0.00151 -0.00102 0.00277 0.00000 0.00000 41 4YY 0.00611 0.00389 -0.00068 0.00000 -0.00021 42 4ZZ -0.00151 -0.00114 -0.00156 0.00000 0.00004 43 4XY 0.00153 0.00001 0.00196 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00248 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00269 0.00000 46 4 C 1S -0.00001 0.00003 0.00013 0.00000 0.00000 47 2S -0.00004 -0.00069 -0.00371 0.00000 0.00000 48 2PX -0.00229 0.00023 -0.00215 0.00000 0.00002 49 2PY 0.00139 -0.00311 -0.00298 0.00000 -0.00003 50 2PZ 0.00000 0.00000 0.00000 -0.00409 0.00000 51 3S 0.01210 -0.00106 -0.01628 0.00000 -0.00001 52 3PX -0.00314 0.00070 0.00677 0.00000 0.00014 53 3PY 0.00957 -0.00274 -0.00791 0.00000 -0.00015 54 3PZ 0.00000 0.00000 0.00000 -0.01913 0.00000 55 4XX -0.00013 -0.00003 -0.00015 0.00000 0.00000 56 4YY 0.00017 0.00023 0.00047 0.00000 0.00000 57 4ZZ 0.00003 0.00000 0.00002 0.00000 0.00000 58 4XY 0.00005 0.00025 0.00028 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00011 0.00000 60 4YZ 0.00000 0.00000 0.00000 -0.00007 0.00000 61 5 H 1S -0.00176 -0.00169 -0.00056 -0.00337 0.00005 62 2S -0.00309 -0.00440 -0.00339 -0.01698 0.00033 63 6 H 1S -0.00176 -0.00169 -0.00056 -0.00337 0.00005 64 2S -0.00309 -0.00440 -0.00339 -0.01698 0.00033 65 7 O 1S -0.00001 0.00000 0.00002 0.00000 0.00000 66 2S 0.00035 0.00000 -0.00055 0.00000 0.00000 67 2PX 0.00000 -0.00001 0.00000 0.00000 0.00000 68 2PY -0.00108 0.00000 -0.00603 0.00000 0.00000 69 2PZ 0.00000 0.00000 0.00000 0.00038 0.00000 70 3S 0.00601 0.00000 -0.00520 0.00000 -0.00001 71 3PX 0.00000 0.00023 0.00000 0.00000 0.00000 72 3PY -0.00520 0.00000 -0.02492 0.00000 -0.00014 73 3PZ 0.00000 0.00000 0.00000 0.00362 0.00000 74 4XX -0.00001 0.00000 -0.00014 0.00000 0.00000 75 4YY -0.00027 0.00000 0.00002 0.00000 0.00000 76 4ZZ 0.00001 0.00000 0.00003 0.00000 0.00000 77 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00001 0.00000 80 8 H 1S 0.00001 0.00003 0.00003 0.00000 0.00000 81 2S 0.00004 0.00090 0.00140 0.00000 -0.00001 82 9 H 1S -0.00268 -0.00228 -0.00015 0.00000 0.00012 83 2S -0.01452 -0.00941 -0.00042 0.00000 0.00040 26 27 28 29 30 26 4YY 0.00297 27 4ZZ -0.00009 0.00056 28 4XY 0.00000 0.00000 0.00166 29 4XZ 0.00000 0.00000 0.00000 0.00057 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00149 31 3 C 1S -0.00016 0.00000 -0.00013 0.00000 0.00000 32 2S 0.00280 -0.00017 0.00154 0.00000 0.00000 33 2PX 0.00371 -0.00025 0.00014 0.00000 0.00000 34 2PY 0.00201 -0.00025 0.00111 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00066 0.00088 36 3S 0.00285 0.00004 0.00051 0.00000 0.00000 37 3PX 0.00164 -0.00011 -0.00002 0.00000 0.00000 38 3PY 0.00036 0.00007 0.00010 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00017 0.00065 40 4XX 0.00024 -0.00001 -0.00008 0.00000 0.00000 41 4YY -0.00005 -0.00002 0.00020 0.00000 0.00000 42 4ZZ -0.00007 0.00002 -0.00002 0.00000 0.00000 43 4XY 0.00033 -0.00005 0.00001 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 -0.00005 0.00010 45 4YZ 0.00000 0.00000 0.00000 -0.00006 0.00015 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S -0.00004 0.00000 0.00005 0.00000 0.00000 48 2PX 0.00001 0.00000 0.00003 0.00000 0.00000 49 2PY -0.00006 -0.00002 0.00019 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00003 -0.00001 51 3S -0.00064 -0.00005 0.00005 0.00000 0.00000 52 3PX 0.00032 -0.00005 0.00006 0.00000 0.00000 53 3PY -0.00041 -0.00012 0.00008 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00013 -0.00013 55 4XX 0.00000 0.00000 -0.00001 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00001 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00001 0.00000 0.00001 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S 0.00000 0.00000 0.00002 0.00005 0.00001 62 2S -0.00025 0.00005 -0.00003 0.00017 -0.00007 63 6 H 1S 0.00000 0.00000 0.00002 0.00005 0.00001 64 2S -0.00025 0.00005 -0.00003 0.00017 -0.00007 65 7 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00000 0.00000 0.00000 0.00000 67 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 69 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 3S -0.00027 0.00001 0.00000 0.00000 0.00000 71 3PX 0.00000 0.00000 -0.00001 0.00000 0.00000 72 3PY 0.00002 0.00003 0.00000 0.00000 0.00000 73 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 74 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YY 0.00003 0.00000 0.00000 0.00000 0.00000 76 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00003 0.00000 0.00000 0.00000 0.00000 82 9 H 1S 0.00000 0.00000 0.00002 0.00000 0.00000 83 2S 0.00014 0.00013 0.00007 0.00000 0.00000 31 32 33 34 35 31 3 C 1S 2.04964 32 2S -0.01428 0.34333 33 2PX 0.00000 0.00000 0.38187 34 2PY 0.00000 0.00000 0.00000 0.29191 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.47093 36 3S -0.02743 0.21025 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.07747 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.04034 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.09079 40 4XX -0.00136 -0.00061 0.00000 0.00000 0.00000 41 4YY -0.00104 -0.00720 0.00000 0.00000 0.00000 42 4ZZ -0.00145 0.00061 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00020 -0.00071 -0.00003 0.00000 48 2PX 0.00000 -0.00040 -0.00127 -0.00061 0.00000 49 2PY 0.00000 -0.00018 -0.00026 -0.00001 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00009 51 3S 0.00008 -0.00144 -0.00576 0.00048 0.00000 52 3PX 0.00015 -0.00106 -0.00389 -0.00288 0.00000 53 3PY 0.00005 -0.00065 0.00044 -0.00097 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00071 55 4XX 0.00000 0.00006 0.00037 0.00004 0.00000 56 4YY 0.00000 -0.00001 -0.00004 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00005 0.00016 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S -0.00188 0.03316 0.02942 0.00000 0.07143 62 2S -0.00106 0.01618 0.01517 0.00000 0.04560 63 6 H 1S -0.00188 0.03316 0.02943 0.00000 0.07143 64 2S -0.00106 0.01618 0.01517 0.00000 0.04560 65 7 O 1S 0.00000 -0.00001 -0.00022 -0.00040 0.00000 66 2S -0.00001 0.00015 0.00455 0.00801 0.00000 67 2PX -0.00009 0.00491 0.00404 0.01978 0.00000 68 2PY -0.00020 0.01229 0.02155 0.02342 0.00000 69 2PZ 0.00000 0.00000 0.00000 0.00000 0.00004 70 3S 0.00079 -0.01358 0.00648 0.00802 0.00000 71 3PX -0.00063 0.00628 -0.00058 0.02039 0.00000 72 3PY -0.00299 0.02915 0.02961 0.02034 0.00000 73 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00457 74 4XX -0.00001 0.00003 -0.00059 -0.00027 0.00000 75 4YY -0.00016 0.00280 0.00371 0.00201 0.00000 76 4ZZ 0.00000 -0.00017 -0.00025 -0.00025 0.00000 77 4XY -0.00013 0.00154 0.00014 0.00111 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00066 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00088 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 0.00020 0.00052 0.00016 0.00000 82 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00020 0.00052 0.00016 0.00000 36 37 38 39 40 36 3S 0.22855 37 3PX 0.00000 0.05293 38 3PY 0.00000 0.00000 0.02554 39 3PZ 0.00000 0.00000 0.00000 0.06686 40 4XX -0.00012 0.00000 0.00000 0.00000 0.00146 41 4YY -0.00811 0.00000 0.00000 0.00000 -0.00028 42 4ZZ 0.00377 0.00000 0.00000 0.00000 0.00003 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 C 1S 0.00011 0.00035 0.00002 0.00000 0.00000 47 2S -0.00119 -0.00389 -0.00033 0.00000 0.00007 48 2PX -0.00300 -0.00410 -0.00325 0.00000 0.00046 49 2PY -0.00120 -0.00128 -0.00005 0.00000 -0.00003 50 2PZ 0.00000 0.00000 0.00000 -0.00135 0.00000 51 3S -0.00093 -0.00888 0.00077 0.00000 0.00001 52 3PX -0.00089 -0.00334 -0.00230 0.00000 0.00077 53 3PY -0.00159 0.00001 -0.00072 0.00000 -0.00002 54 3PZ 0.00000 0.00000 0.00000 -0.00493 0.00000 55 4XX 0.00004 0.00066 -0.00015 0.00000 0.00003 56 4YY -0.00008 -0.00023 0.00003 0.00000 0.00000 57 4ZZ 0.00007 0.00010 0.00004 0.00000 0.00000 58 4XY 0.00016 0.00020 -0.00017 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00017 0.00000 60 4YZ 0.00000 0.00000 0.00000 -0.00003 0.00000 61 5 H 1S 0.04170 0.01658 0.00000 0.02893 -0.00008 62 2S 0.02525 0.01264 0.00000 0.02089 -0.00003 63 6 H 1S 0.04170 0.01658 0.00000 0.02893 -0.00008 64 2S 0.02525 0.01264 0.00000 0.02089 -0.00003 65 7 O 1S 0.00105 0.00014 -0.00017 0.00000 0.00001 66 2S -0.01611 -0.00173 0.00083 0.00000 -0.00013 67 2PX 0.00283 -0.00114 0.00908 0.00000 -0.00040 68 2PY 0.00993 0.00799 0.00093 0.00000 0.00140 69 2PZ 0.00000 0.00000 0.00000 0.00866 0.00000 70 3S -0.05945 -0.00465 -0.00247 0.00000 -0.00151 71 3PX 0.00137 -0.00383 0.01202 0.00000 -0.00102 72 3PY 0.02209 0.01269 -0.00003 0.00000 0.00277 73 3PZ 0.00000 0.00000 0.00000 0.02080 0.00000 74 4XX 0.00030 -0.00070 -0.00011 0.00000 0.00000 75 4YY 0.00285 0.00164 0.00036 0.00000 0.00024 76 4ZZ 0.00004 -0.00011 0.00007 0.00000 -0.00001 77 4XY 0.00051 -0.00002 0.00010 0.00000 -0.00008 78 4XZ 0.00000 0.00000 0.00000 0.00017 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00065 0.00000 80 8 H 1S 0.00013 0.00025 0.00017 0.00000 0.00000 81 2S 0.00143 0.00235 0.00114 0.00000 -0.00001 82 9 H 1S 0.00013 0.00025 0.00017 0.00000 0.00000 83 2S 0.00143 0.00235 0.00114 0.00000 -0.00001 41 42 43 44 45 41 4YY 0.00339 42 4ZZ -0.00059 0.00188 43 4XY 0.00000 0.00000 0.00354 44 4XZ 0.00000 0.00000 0.00000 0.00332 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00149 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S -0.00002 0.00001 0.00002 0.00000 0.00000 48 2PX -0.00010 0.00002 0.00007 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 51 3S -0.00024 0.00021 0.00003 0.00000 0.00000 52 3PX -0.00076 0.00030 -0.00022 0.00000 0.00000 53 3PY 0.00005 -0.00005 -0.00009 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 -0.00013 0.00008 55 4XX 0.00000 0.00000 0.00002 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S -0.00140 0.00312 0.00000 0.00498 0.00000 62 2S -0.00262 0.00260 0.00000 0.00144 0.00000 63 6 H 1S -0.00140 0.00312 0.00000 0.00498 0.00000 64 2S -0.00262 0.00260 0.00000 0.00144 0.00000 65 7 O 1S -0.00008 0.00000 -0.00009 0.00000 0.00000 66 2S 0.00198 -0.00017 0.00196 0.00000 0.00000 67 2PX 0.00288 -0.00022 0.00082 0.00000 0.00000 68 2PY -0.00042 -0.00028 0.00462 0.00000 0.00000 69 2PZ 0.00000 0.00000 0.00000 0.00129 0.00155 70 3S 0.00611 -0.00151 0.00153 0.00000 0.00000 71 3PX 0.00389 -0.00114 0.00001 0.00000 0.00000 72 3PY -0.00068 -0.00157 0.00196 0.00000 0.00000 73 3PZ 0.00000 0.00000 0.00000 0.00248 0.00269 74 4XX -0.00021 0.00004 0.00000 0.00000 0.00000 75 4YY -0.00005 -0.00007 0.00033 0.00000 0.00000 76 4ZZ -0.00002 0.00002 -0.00005 0.00000 0.00000 77 4XY 0.00020 -0.00002 0.00001 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 -0.00005 -0.00006 79 4YZ 0.00000 0.00000 0.00000 0.00010 0.00015 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 82 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 46 47 48 49 50 46 4 C 1S 2.05160 47 2S -0.01433 0.33366 48 2PX 0.00000 0.00000 0.34317 49 2PY 0.00000 0.00000 0.00000 0.43229 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.39662 51 3S -0.02625 0.19850 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.04658 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.05786 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.15088 55 4XX -0.00142 -0.00048 0.00000 0.00000 0.00000 56 4YY -0.00153 0.00104 0.00000 0.00000 0.00000 57 4ZZ -0.00086 -0.01279 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S -0.00001 0.00016 0.00046 0.00001 0.00021 63 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S -0.00001 0.00016 0.00046 0.00001 0.00021 65 7 O 1S 0.00000 -0.00006 -0.00074 -0.00008 0.00000 66 2S -0.00002 0.00084 0.01348 0.00208 0.00000 67 2PX -0.00037 0.01730 0.05221 0.01150 0.00000 68 2PY -0.00006 0.00271 0.01030 -0.00072 0.00000 69 2PZ 0.00000 0.00000 0.00000 0.00000 0.00281 70 3S -0.00003 -0.00437 0.01816 -0.00342 0.00000 71 3PX -0.00370 0.03299 0.04233 0.01313 0.00000 72 3PY -0.00091 0.00797 0.01545 -0.00436 0.00000 73 3PZ 0.00000 0.00000 0.00000 0.00000 0.00091 74 4XX -0.00021 0.00270 0.00017 0.00175 0.00000 75 4YY 0.00000 0.00013 0.00118 0.00000 0.00000 76 4ZZ 0.00000 -0.00040 -0.00054 0.00014 0.00000 77 4XY -0.00014 0.00148 0.00313 0.00024 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00168 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00041 80 8 H 1S -0.00235 0.03787 0.05138 0.04715 0.00000 81 2S -0.00170 0.02055 0.02807 0.02790 0.00000 82 9 H 1S 0.00000 -0.00021 -0.00002 -0.00054 0.00000 83 2S 0.00023 -0.00380 -0.00084 -0.00753 0.00000 51 52 53 54 55 51 3S 0.22209 52 3PX 0.00000 0.03434 53 3PY 0.00000 0.00000 0.03244 54 3PZ 0.00000 0.00000 0.00000 0.17979 55 4XX -0.00200 0.00000 0.00000 0.00000 0.00269 56 4YY 0.00178 0.00000 0.00000 0.00000 -0.00040 57 4ZZ -0.00690 0.00000 0.00000 0.00000 -0.00008 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S 0.00015 0.00030 -0.00005 0.00009 0.00000 62 2S 0.00105 0.00142 -0.00010 0.00162 -0.00003 63 6 H 1S 0.00015 0.00030 -0.00005 0.00009 0.00000 64 2S 0.00105 0.00142 -0.00010 0.00162 -0.00003 65 7 O 1S 0.00111 0.00057 -0.00039 0.00000 -0.00013 66 2S -0.01787 -0.00874 0.00433 0.00000 0.00290 67 2PX 0.00868 0.00666 0.00311 0.00000 0.00395 68 2PY 0.00235 -0.00131 0.00411 0.00000 0.00280 69 2PZ 0.00000 0.00000 0.00000 0.00173 0.00000 70 3S -0.04937 -0.01566 0.00486 0.00000 0.00316 71 3PX 0.01619 0.00420 0.00391 0.00000 0.00386 72 3PY 0.00696 -0.00206 0.01068 0.00000 0.00344 73 3PZ 0.00000 0.00000 0.00000 -0.00682 0.00000 74 4XX 0.00253 -0.00027 0.00061 0.00000 0.00011 75 4YY 0.00017 -0.00009 -0.00028 0.00000 0.00026 76 4ZZ -0.00031 0.00032 0.00011 0.00000 -0.00006 77 4XY 0.00038 0.00012 0.00016 0.00000 0.00014 78 4XZ 0.00000 0.00000 0.00000 0.00100 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00021 0.00000 80 8 H 1S 0.04966 0.02322 0.01565 0.00000 0.00065 81 2S 0.03818 0.01629 0.01411 0.00000 0.00081 82 9 H 1S -0.00376 -0.00038 -0.00322 0.00000 0.00001 83 2S -0.01301 -0.00080 -0.00827 0.00000 0.00050 56 57 58 59 60 56 4YY 0.00111 57 4ZZ 0.00008 0.00119 58 4XY 0.00000 0.00000 0.00272 59 4XZ 0.00000 0.00000 0.00000 0.00126 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00117 61 5 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 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S 0.00001 0.00000 -0.00001 -0.00005 0.00001 65 7 O 1S 0.00001 0.00000 -0.00010 0.00000 0.00000 66 2S -0.00023 -0.00012 0.00176 0.00000 0.00000 67 2PX -0.00073 -0.00046 0.00291 0.00000 0.00000 68 2PY 0.00015 -0.00006 0.00024 0.00000 0.00000 69 2PZ 0.00000 0.00000 0.00000 0.00283 0.00063 70 3S -0.00032 -0.00052 0.00210 0.00000 0.00000 71 3PX -0.00206 -0.00207 0.00094 0.00000 0.00000 72 3PY -0.00062 -0.00041 0.00102 0.00000 0.00000 73 3PZ 0.00000 0.00000 0.00000 0.00449 0.00112 74 4XX 0.00000 -0.00007 0.00003 0.00000 0.00000 75 4YY -0.00004 -0.00001 0.00002 0.00000 0.00000 76 4ZZ 0.00001 0.00002 -0.00001 0.00000 0.00000 77 4XY 0.00001 -0.00005 -0.00005 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00012 -0.00002 79 4YZ 0.00000 0.00000 0.00000 0.00015 -0.00001 80 8 H 1S 0.00048 -0.00071 0.00483 0.00000 0.00000 81 2S 0.00035 -0.00052 0.00092 0.00000 0.00000 82 9 H 1S 0.00000 0.00000 0.00005 0.00000 0.00000 83 2S -0.00035 0.00005 0.00020 0.00000 0.00000 61 62 63 64 65 61 5 H 1S 0.22389 62 2S 0.11775 0.17952 63 6 H 1S -0.00073 -0.01239 0.22389 64 2S -0.01239 -0.04743 0.11775 0.17951 65 7 O 1S 0.00000 0.00004 0.00000 0.00004 2.07541 66 2S -0.00005 -0.00071 -0.00005 -0.00071 -0.04166 67 2PX -0.00009 -0.00155 -0.00009 -0.00155 0.00000 68 2PY -0.00003 -0.00111 -0.00003 -0.00111 0.00000 69 2PZ -0.00013 -0.00396 -0.00013 -0.00396 0.00000 70 3S -0.00176 -0.00309 -0.00176 -0.00309 -0.04038 71 3PX -0.00169 -0.00440 -0.00169 -0.00440 0.00000 72 3PY -0.00056 -0.00339 -0.00056 -0.00339 0.00000 73 3PZ -0.00337 -0.01698 -0.00337 -0.01698 0.00000 74 4XX 0.00005 0.00033 0.00005 0.00033 -0.00060 75 4YY 0.00000 -0.00025 0.00000 -0.00025 -0.00043 76 4ZZ 0.00000 0.00005 0.00000 0.00005 -0.00038 77 4XY 0.00002 -0.00003 0.00002 -0.00003 0.00000 78 4XZ 0.00005 0.00017 0.00005 0.00017 0.00000 79 4YZ 0.00001 -0.00007 0.00001 -0.00007 0.00000 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 -0.00015 0.00000 -0.00015 0.00017 82 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 -0.00015 0.00000 -0.00015 0.00000 66 67 68 69 70 66 2S 0.50624 67 2PX 0.00000 0.53785 68 2PY 0.00000 0.00000 0.65997 69 2PZ 0.00000 0.00000 0.00000 0.83130 70 3S 0.44778 0.00000 0.00000 0.00000 0.72530 71 3PX 0.00000 0.13902 0.00000 0.00000 0.00000 72 3PY 0.00000 0.00000 0.21067 0.00000 0.00000 73 3PZ 0.00000 0.00000 0.00000 0.29908 0.00000 74 4XX 0.00178 0.00000 0.00000 0.00000 0.00158 75 4YY -0.00420 0.00000 0.00000 0.00000 -0.01161 76 4ZZ -0.00581 0.00000 0.00000 0.00000 -0.00751 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S -0.00006 -0.00015 -0.00001 0.00000 -0.00268 81 2S -0.00259 -0.00357 -0.00016 0.00000 -0.01452 82 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00001 83 2S 0.00003 0.00011 0.00016 0.00000 0.00004 71 72 73 74 75 71 3PX 0.14537 72 3PY 0.00000 0.26881 73 3PZ 0.00000 0.00000 0.43289 74 4XX 0.00000 0.00000 0.00000 0.00096 75 4YY 0.00000 0.00000 0.00000 -0.00013 0.00297 76 4ZZ 0.00000 0.00000 0.00000 0.00003 -0.00009 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S -0.00228 -0.00015 0.00000 0.00012 0.00000 81 2S -0.00941 -0.00042 0.00000 0.00040 0.00014 82 9 H 1S 0.00003 0.00003 0.00000 0.00000 0.00000 83 2S 0.00090 0.00140 0.00000 -0.00001 0.00003 76 77 78 79 80 76 4ZZ 0.00056 77 4XY 0.00000 0.00166 78 4XZ 0.00000 0.00000 0.00057 79 4YZ 0.00000 0.00000 0.00000 0.00149 80 8 H 1S 0.00000 0.00002 0.00000 0.00000 0.21350 81 2S 0.00013 0.00007 0.00000 0.00000 0.09842 82 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00000 0.00000 0.00000 0.00001 81 82 83 81 2S 0.11903 82 9 H 1S 0.00001 0.21350 83 2S 0.00079 0.09842 0.11904 Gross orbital populations: 1 1 1 C 1S 1.99164 2 2S 0.70733 3 2PX 0.62360 4 2PY 0.77072 5 2PZ 0.64674 6 3S 0.44672 7 3PX 0.11215 8 3PY 0.16161 9 3PZ 0.44322 10 4XX 0.01375 11 4YY 0.00876 12 4ZZ -0.02655 13 4XY 0.02049 14 4XZ 0.00906 15 4YZ 0.00919 16 2 O 1S 1.99237 17 2S 0.90166 18 2PX 0.81651 19 2PY 0.95715 20 2PZ 1.13824 21 3S 1.00016 22 3PX 0.40189 23 3PY 0.56073 24 3PZ 0.69321 25 4XX 0.01052 26 4YY 0.00015 27 4ZZ -0.01463 28 4XY 0.01100 29 4XZ 0.00467 30 4YZ 0.00377 31 3 C 1S 1.99192 32 2S 0.71029 33 2PX 0.66454 34 2PY 0.52890 35 2PZ 0.78820 36 3S 0.45776 37 3PX 0.17376 38 3PY 0.09750 39 3PZ 0.30554 40 4XX 0.00400 41 4YY 0.00325 42 4ZZ 0.00679 43 4XY 0.02538 44 4XZ 0.02358 45 4YZ 0.01033 46 4 C 1S 1.99164 47 2S 0.70734 48 2PX 0.62353 49 2PY 0.77073 50 2PZ 0.64677 51 3S 0.44674 52 3PX 0.11215 53 3PY 0.16160 54 3PZ 0.44325 55 4XX 0.01375 56 4YY 0.00876 57 4ZZ -0.02655 58 4XY 0.02048 59 4XZ 0.00906 60 4YZ 0.00919 61 5 H 1S 0.54037 62 2S 0.31284 63 6 H 1S 0.54037 64 2S 0.31284 65 7 O 1S 1.99237 66 2S 0.90166 67 2PX 0.81652 68 2PY 0.95715 69 2PZ 1.13826 70 3S 1.00014 71 3PX 0.40191 72 3PY 0.56070 73 3PZ 0.69321 74 4XX 0.01052 75 4YY 0.00015 76 4ZZ -0.01463 77 4XY 0.01100 78 4XZ 0.00467 79 4YZ 0.00377 80 8 H 1S 0.52711 81 2S 0.30798 82 9 H 1S 0.52711 83 2S 0.30798 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.815454 0.249939 -0.059904 0.635540 0.005253 0.005254 2 O 0.249939 8.165660 0.263279 -0.044223 -0.042490 -0.042488 3 C -0.059904 0.263279 4.648234 -0.059906 0.362024 0.362026 4 C 0.635540 -0.044223 -0.059906 4.815508 0.005254 0.005253 5 H 0.005253 -0.042490 0.362024 0.005254 0.638918 -0.072933 6 H 0.005254 -0.042488 0.362026 0.005253 -0.072933 0.638910 7 O -0.044221 -0.040068 0.263323 0.249923 -0.042494 -0.042492 8 H -0.041706 0.002725 0.006326 0.372818 -0.000162 -0.000162 9 H 0.372818 -0.034934 0.006326 -0.041712 -0.000162 -0.000162 7 8 9 1 C -0.044221 -0.041706 0.372818 2 O -0.040068 0.002725 -0.034934 3 C 0.263323 0.006326 0.006326 4 C 0.249923 0.372818 -0.041712 5 H -0.042494 -0.000162 -0.000162 6 H -0.042492 -0.000162 -0.000162 7 O 8.165627 -0.034932 0.002725 8 H -0.034932 0.529369 0.000813 9 H 0.002725 0.000813 0.529380 Mulliken charges: 1 1 C 0.061572 2 O -0.477400 3 C 0.208272 4 C 0.061544 5 H 0.146792 6 H 0.146794 7 O -0.477393 8 H 0.164912 9 H 0.164907 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.226479 2 O -0.477400 3 C 0.501858 4 C 0.226456 7 O -0.477393 APT charges: 1 1 C 0.241027 2 O -0.631723 3 C 0.778152 4 C 0.240927 5 H -0.081004 6 H -0.080998 7 O -0.631738 8 H 0.082688 9 H 0.082669 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.323696 2 O -0.631723 3 C 0.616150 4 C 0.323615 7 O -0.631738 Electronic spatial extent (au): = 298.1007 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5849 Y= 0.0001 Z= 0.0000 Tot= 0.5849 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.1249 YY= -30.9154 ZZ= -29.4399 XY= -0.0006 XZ= 0.0000 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7018 YY= -3.0886 ZZ= -1.6132 XY= -0.0006 XZ= 0.0000 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.5826 YYY= 0.0017 ZZZ= -0.0001 XYY= -6.3306 XXY= -0.0009 XXZ= 0.0000 XZZ= 3.4844 YZZ= -0.0004 YYZ= 0.0001 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -167.5164 YYYY= -155.9860 ZZZZ= -33.6552 XXXY= 0.0010 XXXZ= 0.0000 YYYX= -0.0022 YYYZ= -0.0002 ZZZX= 0.0004 ZZZY= -0.0001 XXYY= -47.2364 XXZZ= -36.6947 YYZZ= -32.2130 XXYZ= -0.0002 YYXZ= 0.0001 ZZXY= 0.0002 N-N= 1.773463616545D+02 E-N=-9.797043506255D+02 KE= 2.647843013218D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176725 29.026845 2 O -19.176721 29.026971 3 O -10.293185 15.888617 4 O -10.234368 15.873613 5 O -10.233458 15.887531 6 O -1.107625 2.295342 7 O -1.013732 2.786319 8 O -0.770242 1.766519 9 O -0.649676 1.924987 10 O -0.614697 1.770095 11 O -0.538740 1.341623 12 O -0.501862 1.253862 13 O -0.451662 1.616611 14 O -0.443383 1.787943 15 O -0.389207 2.026129 16 O -0.357474 2.535428 17 O -0.353815 1.352011 18 O -0.347466 2.236399 19 O -0.191975 1.995306 20 V 0.042420 1.664941 21 V 0.112055 1.840122 22 V 0.118616 1.008531 23 V 0.129508 1.348509 24 V 0.143845 1.909535 25 V 0.165973 1.422617 26 V 0.167023 1.107915 27 V 0.190025 2.555733 28 V 0.327814 1.716756 29 V 0.391418 2.440656 30 V 0.483862 1.792971 31 V 0.518110 1.930683 32 V 0.526153 2.582167 33 V 0.546606 2.673570 34 V 0.585893 1.861146 35 V 0.605873 2.605331 36 V 0.622588 2.152747 37 V 0.670710 2.040776 38 V 0.730504 2.069404 39 V 0.813401 2.645847 40 V 0.813472 2.558857 41 V 0.829086 2.799636 42 V 0.868554 2.450713 43 V 0.899616 2.675310 44 V 0.970041 3.538364 45 V 1.000431 2.407192 46 V 1.032084 2.468152 47 V 1.058355 2.711876 48 V 1.064793 3.192330 49 V 1.137060 2.683817 50 V 1.212421 2.708574 51 V 1.344267 3.220580 52 V 1.389425 2.541242 53 V 1.401979 2.492498 54 V 1.456336 2.705911 55 V 1.511592 2.854725 56 V 1.575883 2.707607 57 V 1.694896 2.857717 58 V 1.704697 2.715776 59 V 1.892675 3.538119 60 V 1.908053 3.769520 61 V 1.935333 3.487321 62 V 1.973129 3.349175 63 V 1.981745 3.725519 64 V 2.041029 3.725981 65 V 2.185631 3.700331 66 V 2.202678 3.900803 67 V 2.212769 3.449342 68 V 2.219679 3.422866 69 V 2.368026 3.618267 70 V 2.426287 3.728114 71 V 2.547938 4.371573 72 V 2.550060 3.799374 73 V 2.673933 4.398905 74 V 2.730932 4.887161 75 V 2.736038 4.359423 76 V 2.857939 4.565462 77 V 2.906012 4.700549 78 V 3.104388 4.803463 79 V 3.928343 10.624479 80 V 4.016959 11.007295 81 V 4.148087 10.351242 82 V 4.294239 10.115832 83 V 4.342262 10.010250 Total kinetic energy from orbitals= 2.647843013218D+02 Exact polarizability: 40.348 -0.001 37.588 0.000 0.000 21.920 Approx polarizability: 51.772 0.000 68.671 0.000 0.000 30.046 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 --- -110.4782 -15.4145 -1.2431 0.0008 0.0013 0.0014 Low frequencies --- 10.4910 514.6154 712.6024 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 5.2547959 3.9426241 24.0020381 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 -- -110.4644 514.6153 712.6024 Red. masses -- 2.7311 4.6903 1.1929 Frc consts -- 0.0196 0.7318 0.3569 IR Inten -- 9.3513 0.0000 55.1216 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 8 0.00 0.00 0.19 0.00 0.00 -0.19 0.00 0.00 -0.02 3 6 0.00 0.00 -0.19 0.00 0.00 0.00 0.00 0.00 -0.02 4 6 0.00 0.00 -0.10 0.00 0.00 -0.34 0.00 0.00 0.09 5 1 0.40 0.00 -0.48 0.00 -0.08 0.00 -0.02 0.00 -0.01 6 1 -0.40 0.00 -0.48 0.00 0.08 0.00 0.02 0.00 -0.01 7 8 0.00 0.00 0.19 0.00 0.00 0.19 0.00 0.00 -0.02 8 1 0.00 0.00 -0.20 0.00 0.00 -0.58 0.00 0.00 -0.70 9 1 0.00 0.00 -0.20 0.00 0.00 0.58 0.00 0.00 -0.70 4 5 6 A A A Frequencies -- 726.1009 777.3070 888.3110 Red. masses -- 8.1050 1.2511 9.0509 Frc consts -- 2.5176 0.4454 4.2080 IR Inten -- 3.7431 0.0000 9.2145 Atom AN X Y Z X Y Z X Y Z 1 6 -0.17 0.02 0.00 0.00 0.00 0.10 0.22 0.34 0.00 2 8 0.01 0.45 0.00 0.00 0.00 0.01 0.29 -0.16 0.00 3 6 0.21 0.00 0.00 0.00 0.00 0.00 0.00 -0.32 0.00 4 6 -0.17 -0.02 0.00 0.00 0.00 -0.10 -0.22 0.34 0.00 5 1 0.31 0.00 -0.02 0.00 0.01 0.00 0.00 0.05 0.00 6 1 0.31 0.00 0.02 0.00 -0.01 0.00 0.00 0.05 0.00 7 8 0.01 -0.45 0.00 0.00 0.00 -0.01 -0.29 -0.16 0.00 8 1 0.18 0.35 0.00 0.00 0.00 0.70 -0.28 0.30 0.00 9 1 0.18 -0.35 0.00 0.00 0.00 -0.70 0.28 0.31 0.00 7 8 9 A A A Frequencies -- 943.4942 1014.5052 1018.8751 Red. masses -- 3.3717 5.5092 5.6541 Frc consts -- 1.7684 3.3407 3.4582 IR Inten -- 105.1344 11.5202 8.7447 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.04 0.00 -0.34 -0.03 0.00 -0.24 -0.01 0.00 2 8 0.01 -0.20 0.00 0.21 0.08 0.00 -0.01 -0.16 0.00 3 6 0.00 0.31 0.00 -0.01 -0.19 0.00 0.49 0.00 0.00 4 6 0.06 0.04 0.00 0.35 -0.04 0.00 -0.23 0.01 0.00 5 1 0.00 0.40 0.00 -0.01 0.24 0.00 0.46 0.00 0.01 6 1 0.00 0.40 0.00 -0.01 0.24 0.00 0.46 0.00 -0.01 7 8 -0.01 -0.20 0.00 -0.20 0.07 0.00 -0.02 0.17 0.00 8 1 0.35 0.35 0.00 0.50 0.12 0.00 -0.29 -0.03 0.00 9 1 -0.35 0.35 0.00 -0.49 0.12 0.00 -0.30 0.03 0.00 10 11 12 A A A Frequencies -- 1130.7459 1153.3946 1204.0779 Red. masses -- 1.7067 1.4907 1.0374 Frc consts -- 1.2857 1.1684 0.8861 IR Inten -- 34.9311 10.8205 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 8 0.09 -0.05 0.00 0.00 0.00 -0.06 0.00 0.00 -0.03 3 6 -0.08 0.00 0.00 0.00 0.00 0.19 0.00 0.00 0.00 4 6 -0.10 0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.01 5 1 -0.07 0.00 -0.01 0.65 0.00 -0.25 0.00 0.71 0.00 6 1 -0.07 0.00 0.01 -0.65 0.00 -0.25 0.00 -0.71 0.00 7 8 0.09 0.05 0.00 0.00 0.00 -0.06 0.00 0.00 0.03 8 1 0.36 0.58 0.00 0.00 0.00 -0.02 0.00 0.00 0.01 9 1 0.36 -0.58 0.00 0.00 0.00 -0.02 0.00 0.00 -0.01 13 14 15 A A A Frequencies -- 1212.9353 1312.9080 1471.5128 Red. masses -- 2.4572 1.2790 1.3740 Frc consts -- 2.1299 1.2989 1.7530 IR Inten -- 184.6984 2.1016 9.0087 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 8 0.18 0.02 0.00 -0.02 -0.03 0.00 -0.05 0.02 0.00 3 6 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 4 6 -0.12 -0.01 0.00 0.08 0.06 0.00 -0.06 -0.04 0.00 5 1 -0.08 0.00 -0.02 0.00 0.31 0.00 0.00 0.67 0.00 6 1 -0.08 0.00 0.02 0.00 0.31 0.00 0.00 0.67 0.00 7 8 0.18 -0.02 0.00 0.02 -0.03 0.00 0.05 0.02 0.00 8 1 -0.51 -0.42 0.00 -0.41 -0.47 0.00 0.12 0.17 0.00 9 1 -0.51 0.42 0.00 0.41 -0.47 0.00 -0.12 0.17 0.00 16 17 18 A A A Frequencies -- 1580.4801 1710.9932 3015.4468 Red. masses -- 1.1006 5.9099 1.0529 Frc consts -- 1.6198 10.1935 5.6409 IR Inten -- 9.6747 33.6426 103.5364 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 8 0.01 0.01 0.00 0.03 -0.04 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 6 -0.01 0.00 0.00 -0.07 -0.46 0.00 0.00 0.00 0.00 5 1 -0.57 0.00 0.42 -0.03 0.00 -0.01 0.38 0.00 0.60 6 1 -0.57 0.00 -0.42 -0.03 0.00 0.01 0.38 0.00 -0.60 7 8 0.01 -0.01 0.00 0.03 0.04 0.00 0.00 0.00 0.00 8 1 -0.01 0.00 0.00 0.52 0.04 0.00 0.01 0.00 0.00 9 1 -0.01 0.00 0.00 0.52 -0.04 0.00 0.01 0.00 0.00 19 20 21 A A A Frequencies -- 3051.9372 3302.3252 3327.8376 Red. masses -- 1.1202 1.0884 1.1131 Frc consts -- 6.1474 6.9933 7.2632 IR Inten -- 82.5800 1.6363 1.4179 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.10 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.04 0.04 0.00 0.05 -0.05 0.00 5 1 -0.40 0.00 -0.58 0.00 0.00 0.00 0.00 0.00 0.01 6 1 0.40 0.00 -0.58 0.00 0.00 0.00 0.00 0.00 -0.01 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.52 -0.48 0.00 -0.51 0.48 0.00 9 1 0.00 0.00 0.00 -0.52 -0.48 0.00 -0.51 -0.48 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 8 and mass 15.99491 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 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 8 and mass 15.99491 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Molecular mass: 72.02113 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 202.83587 210.57095 401.69872 X 0.00034 1.00000 0.00001 Y 1.00000 -0.00034 0.00000 Z 0.00000 -0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.42701 0.41133 0.21562 Rotational constants (GHZ): 8.89754 8.57070 4.49277 1 imaginary frequencies ignored. Zero-point vibrational energy 179861.0 (Joules/Mol) 42.98780 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 740.42 1025.27 1044.70 1118.37 1278.08 (Kelvin) 1357.48 1459.64 1465.93 1626.89 1659.48 1732.40 1745.14 1888.98 2117.18 2273.96 2461.73 4338.55 4391.05 4751.30 4788.01 Zero-point correction= 0.068505 (Hartree/Particle) Thermal correction to Energy= 0.072115 Thermal correction to Enthalpy= 0.073059 Thermal correction to Gibbs Free Energy= 0.042086 Sum of electronic and zero-point Energies= -267.041713 Sum of electronic and thermal Energies= -267.038104 Sum of electronic and thermal Enthalpies= -267.037160 Sum of electronic and thermal Free Energies= -267.068132 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 45.253 12.339 65.187 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.740 Rotational 0.889 2.981 24.354 Vibrational 43.475 6.377 2.093 Vibration 1 0.870 1.218 0.623 Q Log10(Q) Ln(Q) Total Bot 0.438202D-19 -19.358326 -44.574193 Total V=0 0.141878D+13 12.151915 27.980817 Vib (Bot) 0.389010D-31 -31.410039 -72.324288 Vib (Bot) 1 0.315205D+00 -0.501407 -1.154532 Vib (V=0) 0.125951D+01 0.100201 0.230722 Vib (V=0) 1 0.109106D+01 0.037849 0.087151 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.240240D+08 7.380645 16.994563 Rotational 0.468887D+05 4.671068 10.755532 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000122228 0.000013454 -0.000001982 2 8 0.000162548 -0.000175734 0.000001100 3 6 -0.000693187 0.000031219 0.000000003 4 6 0.000077989 -0.000018639 0.000002084 5 1 0.000049398 -0.000003966 0.000032390 6 1 0.000049389 -0.000002856 -0.000032289 7 8 0.000194757 0.000152918 -0.000001318 8 1 0.000021012 0.000049584 0.000000399 9 1 0.000015865 -0.000045980 -0.000000388 ------------------------------------------------------------------- Cartesian Forces: Max 0.000693187 RMS 0.000153227 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000368578 RMS 0.000102902 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 --- -0.00139 0.01119 0.02164 0.03452 0.08517 Eigenvalues --- 0.09265 0.10397 0.10545 0.11525 0.12168 Eigenvalues --- 0.20550 0.26112 0.26609 0.29717 0.31850 Eigenvalues --- 0.34472 0.38261 0.38530 0.39284 0.42939 Eigenvalues --- 0.59311 Eigenvalue 1 is -1.39D-03 should be greater than 0.000000 Eigenvector: D10 D9 D11 D12 D7 1 -0.36934 0.36932 -0.36918 -0.36918 0.36915 D8 D13 D1 D14 D2 1 0.36915 0.23246 -0.23240 0.18191 -0.18187 Angle between quadratic step and forces= 32.58 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00035452 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62200 0.00008 0.00000 0.00003 0.00003 2.62203 R2 2.51070 -0.00014 0.00000 -0.00016 -0.00016 2.51054 R3 2.03765 -0.00002 0.00000 -0.00006 -0.00006 2.03759 R4 2.70384 0.00012 0.00000 0.00037 0.00037 2.70421 R5 2.07706 0.00000 0.00000 -0.00009 -0.00009 2.07697 R6 2.07706 0.00000 0.00000 -0.00009 -0.00009 2.07697 R7 2.70366 0.00014 0.00000 0.00055 0.00055 2.70421 R8 2.62212 0.00006 0.00000 -0.00009 -0.00009 2.62203 R9 2.03764 -0.00002 0.00000 -0.00005 -0.00005 2.03759 A1 1.93381 -0.00006 0.00000 -0.00024 -0.00024 1.93357 A2 2.03541 0.00008 0.00000 0.00034 0.00034 2.03575 A3 2.31397 -0.00001 0.00000 -0.00011 -0.00011 2.31386 A4 1.83681 0.00025 0.00000 0.00080 0.00080 1.83761 A5 1.91376 0.00008 0.00000 0.00008 0.00008 1.91384 A6 1.91377 0.00008 0.00000 0.00008 0.00008 1.91384 A7 1.88360 -0.00037 0.00000 -0.00117 -0.00117 1.88243 A8 1.92452 0.00005 0.00000 0.00101 0.00101 1.92553 A9 1.91387 0.00007 0.00000 -0.00002 -0.00002 1.91384 A10 1.91386 0.00007 0.00000 -0.00002 -0.00002 1.91384 A11 1.93371 -0.00005 0.00000 -0.00014 -0.00014 1.93357 A12 2.31411 -0.00003 0.00000 -0.00025 -0.00025 2.31386 A13 2.03536 0.00008 0.00000 0.00039 0.00039 2.03575 A14 1.83686 0.00024 0.00000 0.00075 0.00075 1.83761 D1 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00004 D2 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14156 D3 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D4 3.14157 0.00000 0.00000 0.00001 0.00001 3.14158 D5 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14158 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 2.08386 -0.00008 0.00000 -0.00070 -0.00070 2.08316 D8 -2.08394 0.00008 0.00000 0.00065 0.00065 -2.08328 D9 -0.00004 0.00000 0.00000 -0.00002 -0.00002 -0.00006 D10 0.00002 0.00000 0.00000 0.00004 0.00004 0.00006 D11 -2.08381 0.00008 0.00000 0.00065 0.00065 -2.08316 D12 2.08386 -0.00008 0.00000 -0.00057 -0.00057 2.08328 D13 0.00001 0.00000 0.00000 -0.00004 -0.00004 -0.00004 D14 3.14159 0.00000 0.00000 -0.00002 -0.00002 3.14156 Item Value Threshold Converged? Maximum Force 0.000369 0.000450 YES RMS Force 0.000103 0.000300 YES Maximum Displacement 0.001346 0.001800 YES RMS Displacement 0.000355 0.001200 YES Predicted change in Energy=-6.556326D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3875 -DE/DX = 0.0001 ! ! R2 R(1,4) 1.3286 -DE/DX = -0.0001 ! ! R3 R(1,9) 1.0783 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4308 -DE/DX = 0.0001 ! ! R5 R(3,5) 1.0991 -DE/DX = 0.0 ! ! R6 R(3,6) 1.0991 -DE/DX = 0.0 ! ! R7 R(3,7) 1.4307 -DE/DX = 0.0001 ! ! R8 R(4,7) 1.3876 -DE/DX = 0.0001 ! ! R9 R(4,8) 1.0783 -DE/DX = 0.0 ! ! A1 A(2,1,4) 110.7989 -DE/DX = -0.0001 ! ! A2 A(2,1,9) 116.6204 -DE/DX = 0.0001 ! ! A3 A(4,1,9) 132.5807 -DE/DX = 0.0 ! ! A4 A(1,2,3) 105.2412 -DE/DX = 0.0002 ! ! A5 A(2,3,5) 109.6505 -DE/DX = 0.0001 ! ! A6 A(2,3,6) 109.6508 -DE/DX = 0.0001 ! ! A7 A(2,3,7) 107.9222 -DE/DX = -0.0004 ! ! A8 A(5,3,6) 110.2671 -DE/DX = 0.0001 ! ! A9 A(5,3,7) 109.6565 -DE/DX = 0.0001 ! ! A10 A(6,3,7) 109.6562 -DE/DX = 0.0001 ! ! A11 A(1,4,7) 110.7937 -DE/DX = -0.0001 ! ! A12 A(1,4,8) 132.5886 -DE/DX = 0.0 ! ! A13 A(7,4,8) 116.6177 -DE/DX = 0.0001 ! ! A14 A(3,7,4) 105.2441 -DE/DX = 0.0002 ! ! D1 D(4,1,2,3) 0.0025 -DE/DX = 0.0 ! ! D2 D(9,1,2,3) -179.9986 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) -0.0018 -DE/DX = 0.0 ! ! D4 D(2,1,4,8) 179.9989 -DE/DX = 0.0 ! ! D5 D(9,1,4,7) -180.0005 -DE/DX = 0.0 ! ! D6 D(9,1,4,8) 0.0002 -DE/DX = 0.0 ! ! D7 D(1,2,3,5) 119.3964 -DE/DX = -0.0001 ! ! D8 D(1,2,3,6) -119.4007 -DE/DX = 0.0001 ! ! D9 D(1,2,3,7) -0.0022 -DE/DX = 0.0 ! ! D10 D(2,3,7,4) 0.0012 -DE/DX = 0.0 ! ! D11 D(5,3,7,4) -119.3936 -DE/DX = 0.0001 ! ! D12 D(6,3,7,4) 119.3962 -DE/DX = -0.0001 ! ! D13 D(1,4,7,3) 0.0003 -DE/DX = 0.0 ! ! D14 D(8,4,7,3) 179.9997 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-273|Freq|RB3LYP|6-31G(d)|C3H4O2|AOZ15|23-Ja n-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G (d) Freq||Title Card Required||0,1|C,0.9842129537,0.6627901028,0.00001 29023|O,-0.3121228649,1.1574399114,-0.000021748|C,-1.1556937711,0.0017 537898,0.0000010526|C,0.9822014447,-0.665813919,-0.000000594|H,-1.7840 147731,0.0027923428,0.9018354524|H,-1.7840439126,0.002771962,-0.901811 896|O,-0.3157299455,-1.156440118,-0.0000037819|H,1.7749538166,-1.39671 42992,0.0000008869|H,1.7792800521,1.3911802275,0.0000267257||Version=E M64W-G09RevD.01|State=1-A|HF=-267.1102186|RMSD=1.833e-010|RMSF=1.532e- 004|ZeroPoint=0.0685054|Thermal=0.0721146|Dipole=0.2301091,-0.0003672, 0.000015|DipoleDeriv=0.5822484,-0.374116,0.0000136,-0.3322854,0.269655 9,-0.0000022,0.0000059,-0.0000221,-0.1288234,-1.0264894,0.3745577,0.00 00015,-0.1535279,-0.6436983,0.000009,-0.0000023,0.0000246,-0.2249806,1 .1178084,-0.0009208,-0.0000138,-0.0009946,0.5347011,-0.0000019,-0.0000 207,-0.000003,0.6819454,0.5844078,0.3730972,0.0000057,0.3313119,0.2672 743,0.0000072,0.0000113,0.,-0.1289022,-0.1284147,0.0002661,0.0720624,0 .0002735,0.0407587,-0.0001242,0.1417114,-0.0002261,-0.1553549,-0.12841 46,0.0002647,-0.0720638,0.0002705,0.0407603,0.0001216,-0.1417032,0.000 2226,-0.1553405,-1.0272336,-0.3732906,-0.0000023,0.1548109,-0.6429983, -0.0000078,0.0000015,-0.0000007,-0.2249815,0.0131633,0.030495,-0.00000 07,0.0406752,0.0666692,-0.0000007,-0.0000038,0.0000026,0.1682314,0.012 9244,-0.0303533,-0.0000026,-0.0405341,0.0668771,-0.000001,0.,0.000002, 0.1682063|Polar=40.3477089,-0.0046729,37.5875956,0.0000805,0.0001696,2 1.9201299|PG=C01 [X(C3H4O2)]|NImag=1||0.61578520,0.15298938,0.93771556 ,0.00000851,0.00000512,0.08415620,-0.22011497,0.09411035,-0.00000342,0 .43664737,0.05024274,-0.12797312,0.00000254,-0.03085435,0.35603168,-0. 00000387,0.00000378,-0.02610778,0.00000177,-0.00000806,0.05911095,-0.0 5164936,-0.02886422,-0.00000002,-0.13624223,-0.02128936,0.00000095,0.6 2820249,-0.05953177,0.00885955,-0.00000259,-0.03472825,-0.13375933,0.0 0000422,-0.00051172,0.35205407,-0.00000153,-0.00000065,0.00043705,0.00 000272,0.00000285,-0.07748527,0.00000447,0.00000236,0.63475961,-0.0591 2408,-0.02439260,0.00000116,-0.07628478,0.03701850,-0.00000210,-0.0513 7178,0.05970932,-0.00000055,0.61471685,0.02288001,-0.55609517,-0.00000 322,0.03564543,-0.04125496,-0.00000029,0.02904822,0.00857205,-0.000000 28,-0.15206603,0.93867383,0.00000017,-0.00000440,-0.04779770,-0.000001 17,0.00000114,0.01694411,-0.00000051,0.00000062,0.00043191,0.00000273, 0.00000387,0.08414361,-0.00016649,-0.00136932,0.00023836,-0.01561504,- 0.01427871,0.01605864,-0.12268485,0.00012411,0.10308811,-0.00017826,0. 00135646,0.00022591,0.14253267,0.00517671,-0.00436861,0.00401801,-0.03 130061,-0.00588254,0.01792009,0.00012371,-0.04785509,-0.00016936,-0.00 519007,-0.00435609,-0.00401977,-0.00013618,0.06055362,-0.00090987,-0.0 0070380,-0.00158934,0.00036407,0.00589067,0.01325730,0.10981092,-0.000 17740,-0.24213731,-0.00090873,0.00070658,-0.00158945,-0.12261317,0.000 20019,0.24258480,-0.00016684,-0.00136956,-0.00023879,-0.01561543,-0.01 427806,-0.01605664,-0.12269231,0.00012177,-0.10309365,-0.00017847,0.00 135648,-0.00022610,0.01265876,-0.00000879,0.01411864,0.14254172,0.0051 7621,-0.00436917,-0.00401751,-0.03130051,-0.00588164,-0.01791918,0.000 12128,-0.04785571,0.00016547,-0.00518938,-0.00435615,0.00401966,-0.000 00904,0.00691962,-0.00002242,-0.00013388,0.06055316,0.00091034,0.00070 369,-0.00158924,-0.00036248,-0.00588931,0.01325826,-0.10981688,0.00017 330,-0.24213220,0.00090926,-0.00070627,-0.00158942,-0.01411986,0.00002 195,-0.02339905,0.12261751,-0.00019646,0.24257862,-0.07651596,-0.03552 710,-0.00000259,0.04706945,0.01579715,0.00000127,-0.13612660,0.0348132 0,0.00000092,-0.22045803,-0.09378965,-0.00000049,-0.01547414,0.0313320 2,0.00034689,-0.01547472,0.03133216,-0.00034671,0.43679695,-0.03690216 ,-0.04103368,0.00000003,-0.01610863,-0.05115439,-0.00000037,0.02136940 ,-0.13402052,-0.00000063,-0.04991577,-0.12750271,-0.00000097,0.0143095 1,-0.00602405,-0.00589417,0.01430881,-0.00602334,0.00589346,0.03048923 ,0.35591099,-0.00000120,-0.00000110,0.01694300,-0.00000049,0.00000052, -0.00590818,0.00000120,-0.00000078,-0.07748462,-0.00000077,-0.00000020 ,-0.02610400,0.01600397,-0.01796956,0.01326111,-0.01600289,0.01796894, 0.01326100,0.00000029,0.00000232,0.05910311,0.00771435,-0.00191070,0.0 0000014,0.00281776,-0.00300692,-0.00000002,-0.00373243,-0.00492460,-0. 00000007,-0.21477435,0.15369243,-0.00000063,-0.00053522,0.00089925,-0. 00010454,-0.00053525,0.00089930,0.00010454,-0.02264127,0.01946256,-0.0 0000003,0.23193255,0.02133562,-0.00295916,0.00000051,0.00120212,-0.003 58529,-0.00000024,-0.00437426,-0.00298257,0.00000007,0.16139722,-0.210 77846,-0.00000012,-0.00017753,0.00050547,-0.00009739,-0.00017751,0.000 50547,0.00009738,-0.01322278,0.01343879,-0.00000001,-0.16554684,0.2062 8765,0.00000059,-0.00000030,-0.00125879,-0.00000060,-0.00000002,0.0085 5594,-0.00000007,0.00000028,0.00180476,-0.00000074,0.00000017,-0.02318 469,0.00055814,-0.00054709,-0.00019405,-0.00055813,0.00054707,-0.00019 401,0.00000021,0.00000010,-0.00162572,0.00000059,-0.00000023,0.0178632 9,-0.21576185,-0.15366623,-0.00000336,-0.02266213,-0.01935097,0.,-0.00 370293,0.00492795,-0.00000041,0.00765290,0.00187664,0.00000010,-0.0005 3744,-0.00089604,-0.00010420,-0.00053748,-0.00089612,0.00010428,0.0028 2431,0.00298706,-0.00000009,-0.00024614,-0.00043605,0.00000002,0.23297 076,-0.16136675,-0.20977620,-0.00000289,0.01333446,0.01345959,0.000000 05,0.00437696,-0.00301247,0.00000018,-0.02137118,-0.00290233,-0.000000 03,0.00018069,0.00050767,0.00009774,0.00018075,0.00050775,-0.00009776, -0.00122423,-0.00359110,-0.00000013,0.00043553,-0.00043191,0.00000001, 0.16545377,0.20523899,-0.00000314,-0.00000234,-0.02319341,-0.00000040, -0.00000035,-0.00162532,-0.00000006,0.,0.00180607,-0.00000027,-0.00000 037,-0.00125436,0.00055990,0.00054554,-0.00019401,-0.00055995,-0.00054 557,-0.00019397,0.00000021,0.00000023,0.00855432,0.00000001,0.00000002 ,-0.00176672,0.00000367,0.00000283,0.01786741||-0.00012223,-0.00001345 ,0.00000198,-0.00016255,0.00017573,-0.00000110,0.00069319,-0.00003122, 0.,-0.00007799,0.00001864,-0.00000208,-0.00004940,0.00000397,-0.000032 39,-0.00004939,0.00000286,0.00003229,-0.00019476,-0.00015292,0.0000013 2,-0.00002101,-0.00004958,-0.00000040,-0.00001586,0.00004598,0.0000003 9|||@ SLITHERY-DITHERY FRIEDRICH A. KEKULE DREAMT ON A BUS OF THINGS FREUD WOULD THINK KEEN. MOST OF THE TIME THEY WERE HERPETOLOGICAL BITING THEIR TAILS IN THE SHAPE OF BENZENE. Job cpu time: 0 days 0 hours 2 minutes 38.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 23 13:06:20 2018.