Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 800. 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 22-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\YEAR 3\Transition states\Exercise 2\dioxole_B3LYP.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultr afine pop=full gfprint ---------------------------------------------------------------------- 1/11=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; 1/11=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; 1/11=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; ------------- dioxole B3LYP ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.00544 0.6728 0.00006 C 1.0055 -0.67272 0.00004 C -1.18326 -0.00005 0.00016 H -1.76103 -0.00012 -0.93294 H -1.76044 -0.00001 0.93361 O -0.30765 1.16657 -0.00017 O -0.30755 -1.16659 -0.00014 H 1.73841 1.45008 0.00014 H 1.73852 -1.44995 0.00009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3455 estimate D2E/DX2 ! ! R2 R(1,6) 1.4029 estimate D2E/DX2 ! ! R3 R(1,8) 1.0684 estimate D2E/DX2 ! ! R4 R(2,7) 1.4029 estimate D2E/DX2 ! ! R5 R(2,9) 1.0684 estimate D2E/DX2 ! ! R6 R(3,4) 1.0975 estimate D2E/DX2 ! ! R7 R(3,5) 1.0975 estimate D2E/DX2 ! ! R8 R(3,6) 1.4587 estimate D2E/DX2 ! ! R9 R(3,7) 1.4587 estimate D2E/DX2 ! ! A1 A(2,1,6) 110.6103 estimate D2E/DX2 ! ! A2 A(2,1,8) 136.6783 estimate D2E/DX2 ! ! A3 A(6,1,8) 112.7114 estimate D2E/DX2 ! ! A4 A(1,2,7) 110.6101 estimate D2E/DX2 ! ! A5 A(1,2,9) 136.6791 estimate D2E/DX2 ! ! A6 A(7,2,9) 112.7108 estimate D2E/DX2 ! ! A7 A(4,3,5) 116.5049 estimate D2E/DX2 ! ! A8 A(4,3,6) 108.4139 estimate D2E/DX2 ! ! A9 A(4,3,7) 108.4109 estimate D2E/DX2 ! ! A10 A(5,3,6) 108.4127 estimate D2E/DX2 ! ! A11 A(5,3,7) 108.417 estimate D2E/DX2 ! ! A12 A(6,3,7) 106.2144 estimate D2E/DX2 ! ! A13 A(1,6,3) 106.2823 estimate D2E/DX2 ! ! A14 A(2,7,3) 106.2828 estimate D2E/DX2 ! ! D1 D(6,1,2,7) -0.0032 estimate D2E/DX2 ! ! D2 D(6,1,2,9) 179.9954 estimate D2E/DX2 ! ! D3 D(8,1,2,7) -179.9981 estimate D2E/DX2 ! ! D4 D(8,1,2,9) 0.0004 estimate D2E/DX2 ! ! D5 D(2,1,6,3) 0.0205 estimate D2E/DX2 ! ! D6 D(8,1,6,3) -179.9832 estimate D2E/DX2 ! ! D7 D(1,2,7,3) -0.0156 estimate D2E/DX2 ! ! D8 D(9,2,7,3) 179.9855 estimate D2E/DX2 ! ! D9 D(4,3,6,1) -116.355 estimate D2E/DX2 ! ! D10 D(5,3,6,1) 116.3034 estimate D2E/DX2 ! ! D11 D(7,3,6,1) -0.0291 estimate D2E/DX2 ! ! D12 D(4,3,7,2) 116.3552 estimate D2E/DX2 ! ! D13 D(5,3,7,2) -116.3022 estimate D2E/DX2 ! ! D14 D(6,3,7,2) 0.0273 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 1.005444 0.672797 0.000061 2 6 0 1.005498 -0.672721 0.000036 3 6 0 -1.183259 -0.000048 0.000157 4 1 0 -1.761025 -0.000119 -0.932940 5 1 0 -1.760438 -0.000012 0.933607 6 8 0 -0.307647 1.166566 -0.000166 7 8 0 -0.307548 -1.166587 -0.000137 8 1 0 1.738413 1.450077 0.000143 9 1 0 1.738516 -1.449951 0.000094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345518 0.000000 3 C 2.289791 2.289792 0.000000 4 H 2.996107 2.996079 1.097490 0.000000 5 H 2.995711 2.995746 1.097481 1.866547 0.000000 6 O 1.402860 2.259939 1.458659 2.084113 2.084092 7 O 2.259930 1.402852 1.458658 2.084074 2.084146 8 H 1.068367 2.245760 3.261753 3.901253 3.900778 9 H 2.245763 1.068364 3.261746 3.901199 3.900827 6 7 8 9 6 O 0.000000 7 O 2.333153 0.000000 8 H 2.065609 3.321579 0.000000 9 H 3.321588 2.065593 2.900028 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 1.005446 0.672794 0.000061 2 6 0 1.005496 -0.672724 0.000036 3 6 0 -1.183259 -0.000044 0.000157 4 1 0 -1.761025 -0.000113 -0.932940 5 1 0 -1.760438 -0.000006 0.933607 6 8 0 -0.307643 1.166567 -0.000166 7 8 0 -0.307552 -1.166586 -0.000137 8 1 0 1.738418 1.450071 0.000143 9 1 0 1.738511 -1.449957 0.000094 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6853399 8.3684335 4.3920244 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.900017765424 1.271396101281 0.000115074376 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 1.900017765424 1.271396101281 0.000115074376 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 1.900017765424 1.271396101281 0.000115074376 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.900017765424 1.271396101281 0.000115074376 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.900111486308 -1.271264425908 0.000067831222 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 1.900111486308 -1.271264425908 0.000067831222 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 1.900111486308 -1.271264425908 0.000067831222 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.900111486308 -1.271264425908 0.000067831222 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.236035653475 -0.000083137728 0.000296488084 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 -2.236035653475 -0.000083137728 0.000296488084 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 -2.236035653475 -0.000083137728 0.000296488084 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.236035653475 -0.000083137728 0.000296488084 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 -3.327855162801 -0.000213733814 -1.763001297333 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 -3.327855162801 -0.000213733814 -1.763001297333 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 -3.326745892899 -0.000011536749 1.764261346826 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 49 - 49 -3.326745892899 -0.000011536749 1.764261346826 0.1612777588D+00 0.1000000000D+01 Atom O6 Shell 17 S 6 bf 50 - 50 -0.581361557316 2.204492407895 -0.000313893457 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 O6 Shell 18 SP 3 bf 51 - 54 -0.581361557316 2.204492407895 -0.000313893457 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 O6 Shell 19 SP 1 bf 55 - 58 -0.581361557316 2.204492407895 -0.000313893457 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O6 Shell 20 D 1 bf 59 - 64 -0.581361557316 2.204492407895 -0.000313893457 0.8000000000D+00 0.1000000000D+01 Atom O7 Shell 21 S 6 bf 65 - 65 -0.581188908964 -2.204527788814 -0.000259091399 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 -0.581188908964 -2.204527788814 -0.000259091399 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 -0.581188908964 -2.204527788814 -0.000259091399 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O7 Shell 24 D 1 bf 74 - 79 -0.581188908964 -2.204527788814 -0.000259091399 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 3.285133248115 2.740237895177 0.000270031918 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 3.285133248115 2.740237895177 0.000270031918 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 27 S 3 bf 82 - 82 3.285309948281 -2.740020803131 0.000177435338 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 3.285309948281 -2.740020803131 0.000177435338 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 175.3574919202 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) = -267.106633327 A.U. after 12 cycles NFock= 12 Conv=0.90D-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 -- -19.17360 -19.17360 -10.29570 -10.23691 -10.23610 Alpha occ. eigenvalues -- -1.09076 -1.00142 -0.76510 -0.64609 -0.61214 Alpha occ. eigenvalues -- -0.53389 -0.50158 -0.44687 -0.43641 -0.38899 Alpha occ. eigenvalues -- -0.35567 -0.34933 -0.34077 -0.19196 Alpha virt. eigenvalues -- 0.03769 0.10295 0.11414 0.12122 0.14662 Alpha virt. eigenvalues -- 0.15794 0.16654 0.17932 0.32460 0.38306 Alpha virt. eigenvalues -- 0.48024 0.51548 0.52298 0.53607 0.58374 Alpha virt. eigenvalues -- 0.59643 0.62277 0.68286 0.73444 0.81361 Alpha virt. eigenvalues -- 0.82008 0.83615 0.87416 0.89748 0.96952 Alpha virt. eigenvalues -- 0.98996 1.02683 1.05114 1.06931 1.14509 Alpha virt. eigenvalues -- 1.20203 1.36136 1.39301 1.41131 1.45095 Alpha virt. eigenvalues -- 1.53333 1.57863 1.67363 1.71423 1.86912 Alpha virt. eigenvalues -- 1.90650 1.90920 1.93915 1.99406 2.03642 Alpha virt. eigenvalues -- 2.17800 2.17853 2.18713 2.21496 2.34548 Alpha virt. eigenvalues -- 2.38414 2.52197 2.52890 2.67727 2.70612 Alpha virt. eigenvalues -- 2.73199 2.82459 2.87584 3.08714 3.91608 Alpha virt. eigenvalues -- 3.97631 4.13500 4.29654 4.34973 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17360 -19.17360 -10.29570 -10.23691 -10.23610 1 1 C 1S -0.00001 -0.00001 -0.00011 0.70171 0.70227 2 2S -0.00012 0.00023 -0.00035 0.03411 0.03484 3 2PX 0.00027 -0.00022 -0.00001 -0.00071 -0.00073 4 2PY -0.00007 0.00014 0.00016 0.00044 -0.00013 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00158 -0.00139 0.00043 -0.00467 -0.01162 7 3PX -0.00144 0.00058 -0.00102 0.00015 0.00023 8 3PY 0.00010 -0.00054 -0.00080 -0.00023 0.00297 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00014 0.00008 0.00014 -0.00653 -0.00619 11 4YY -0.00015 -0.00001 -0.00002 -0.00658 -0.00616 12 4ZZ -0.00004 0.00000 -0.00014 -0.00694 -0.00676 13 4XY 0.00004 -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 C 1S 0.00001 -0.00001 -0.00011 0.70195 -0.70204 17 2S 0.00017 0.00020 -0.00035 0.03412 -0.03482 18 2PX -0.00031 -0.00016 -0.00001 -0.00071 0.00073 19 2PY -0.00010 -0.00013 -0.00016 -0.00044 -0.00013 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00183 -0.00104 0.00043 -0.00468 0.01162 22 3PX 0.00153 0.00028 -0.00102 0.00015 -0.00023 23 3PY 0.00021 0.00051 0.00080 0.00023 0.00297 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00016 0.00005 0.00014 -0.00654 0.00619 26 4YY 0.00014 -0.00004 -0.00002 -0.00658 0.00616 27 4ZZ 0.00004 -0.00001 -0.00014 -0.00695 0.00676 28 4XY 0.00007 0.00011 -0.00002 -0.00001 0.00006 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 0.00003 0.99306 0.00001 0.00000 32 2S 0.00003 0.00028 0.04847 -0.00051 0.00000 33 2PX 0.00003 0.00026 0.00091 0.00014 0.00000 34 2PY -0.00040 0.00004 0.00000 0.00000 -0.00005 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00028 -0.00274 -0.01380 0.00257 0.00000 37 3PX -0.00008 -0.00083 -0.00070 0.00165 0.00000 38 3PY 0.00110 -0.00011 0.00000 0.00000 -0.00040 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00002 0.00023 -0.00874 0.00027 0.00000 41 4YY 0.00004 0.00043 -0.00878 0.00001 0.00000 42 4ZZ 0.00000 0.00005 -0.00871 -0.00014 0.00000 43 4XY -0.00024 0.00002 0.00000 0.00000 0.00003 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S 0.00002 0.00016 -0.00016 -0.00012 0.00000 47 2S 0.00001 0.00005 0.00266 0.00007 0.00000 48 5 H 1S 0.00002 0.00016 -0.00016 -0.00012 0.00000 49 2S 0.00001 0.00005 0.00266 0.00007 0.00000 50 6 O 1S -0.62769 0.76911 -0.00008 0.00004 -0.00006 51 2S -0.01627 0.02002 -0.00008 0.00039 0.00004 52 2PX -0.00018 0.00020 0.00009 -0.00004 -0.00001 53 2PY 0.00057 -0.00067 -0.00001 -0.00007 0.00003 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 3S -0.00817 0.00973 0.00170 -0.00156 0.00090 56 3PX -0.00024 0.00015 -0.00059 -0.00022 -0.00069 57 3PY 0.00018 -0.00035 0.00023 0.00092 0.00005 58 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XX 0.00516 -0.00633 -0.00028 -0.00021 -0.00054 60 4YY 0.00515 -0.00637 -0.00055 0.00013 -0.00016 61 4ZZ 0.00514 -0.00625 0.00004 0.00039 0.00016 62 4XY 0.00002 0.00000 -0.00025 0.00010 0.00027 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 7 O 1S 0.76911 0.62770 -0.00008 0.00004 0.00006 66 2S 0.01995 0.01635 -0.00008 0.00039 -0.00004 67 2PX 0.00022 0.00016 0.00009 -0.00004 0.00001 68 2PY 0.00069 0.00054 0.00001 0.00007 0.00003 69 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 3S 0.00996 0.00790 0.00170 -0.00156 -0.00090 71 3PX 0.00026 0.00010 -0.00059 -0.00022 0.00069 72 3PY 0.00025 0.00031 -0.00023 -0.00092 0.00005 73 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XX -0.00632 -0.00517 -0.00028 -0.00021 0.00054 75 4YY -0.00632 -0.00521 -0.00055 0.00013 0.00016 76 4ZZ -0.00629 -0.00509 0.00004 0.00039 -0.00016 77 4XY 0.00002 0.00000 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 0.00001 0.00012 0.00008 -0.00045 -0.00038 81 2S 0.00024 0.00012 0.00064 0.00120 0.00103 82 9 H 1S 0.00001 0.00012 0.00008 -0.00045 0.00038 83 2S -0.00021 0.00017 0.00064 0.00120 -0.00103 6 7 8 9 10 O O O O O Eigenvalues -- -1.09076 -1.00142 -0.76510 -0.64609 -0.61214 1 1 C 1S -0.05862 -0.04440 -0.12970 -0.07150 0.10017 2 2S 0.10929 0.08614 0.26225 0.14642 -0.20823 3 2PX -0.07356 -0.07300 0.00199 0.11185 -0.00954 4 2PY -0.00822 0.04833 -0.07410 -0.16253 -0.15231 5 2PZ -0.00001 -0.00001 -0.00001 0.00003 0.00001 6 3S 0.03900 -0.01287 0.17503 0.11739 -0.18533 7 3PX 0.00478 0.03371 0.01049 0.03223 -0.01845 8 3PY 0.00226 0.03012 -0.00811 -0.02722 -0.03605 9 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 10 4XX 0.01103 0.01392 -0.00557 -0.01459 -0.00439 11 4YY -0.00084 -0.00763 0.00817 0.00691 0.00132 12 4ZZ -0.00919 -0.00679 -0.01408 -0.00450 0.01110 13 4XY -0.00280 -0.00745 0.00260 0.01164 -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 C 1S -0.05863 0.04440 -0.12970 -0.07150 -0.10017 17 2S 0.10930 -0.08614 0.26225 0.14641 0.20823 18 2PX -0.07356 0.07300 0.00199 0.11184 0.00956 19 2PY 0.00822 0.04834 0.07410 0.16254 -0.15231 20 2PZ -0.00001 0.00001 0.00000 0.00003 -0.00001 21 3S 0.03900 0.01287 0.17503 0.11738 0.18534 22 3PX 0.00478 -0.03371 0.01049 0.03223 0.01846 23 3PY -0.00226 0.03012 0.00811 0.02722 -0.03605 24 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 25 4XX 0.01103 -0.01392 -0.00557 -0.01459 0.00439 26 4YY -0.00084 0.00763 0.00817 0.00691 -0.00132 27 4ZZ -0.00919 0.00679 -0.01408 -0.00450 -0.01110 28 4XY 0.00280 -0.00745 -0.00260 -0.01165 -0.00339 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 -0.07898 0.00000 0.11584 -0.12861 0.00000 32 2S 0.15366 0.00000 -0.24318 0.27132 0.00001 33 2PX 0.08053 0.00000 0.00475 -0.08839 -0.00001 34 2PY 0.00000 0.11708 0.00000 -0.00001 0.20437 35 2PZ -0.00002 0.00000 0.00002 0.00004 0.00000 36 3S 0.02962 0.00000 -0.17464 0.25606 0.00001 37 3PX -0.01301 0.00000 0.01207 -0.03340 0.00000 38 3PY 0.00000 0.00626 0.00000 0.00000 0.05441 39 3PZ 0.00001 0.00000 0.00000 0.00002 0.00000 40 4XX 0.00664 0.00000 0.00739 -0.00444 0.00000 41 4YY 0.00669 0.00000 -0.00296 -0.01387 0.00000 42 4ZZ -0.00846 0.00000 0.00027 0.00800 0.00000 43 4XY 0.00000 0.02291 0.00000 0.00000 0.01884 44 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 45 4YZ 0.00000 -0.00001 0.00000 0.00000 -0.00001 46 4 H 1S 0.02539 0.00000 -0.07534 0.11900 0.00000 47 2S 0.00085 0.00000 -0.01605 0.03654 0.00000 48 5 H 1S 0.02539 0.00000 -0.07533 0.11901 0.00001 49 2S 0.00084 0.00000 -0.01604 0.03653 0.00000 50 6 O 1S -0.13136 -0.15237 0.01935 0.07139 -0.03056 51 2S 0.28481 0.33539 -0.04622 -0.16820 0.07115 52 2PX 0.02430 0.03428 0.15440 -0.10102 -0.24044 53 2PY -0.08416 -0.05925 0.03149 -0.08647 -0.05119 54 2PZ 0.00002 0.00003 -0.00001 0.00003 0.00001 55 3S 0.29005 0.35894 -0.04846 -0.21456 0.09440 56 3PX 0.00832 0.02340 0.07351 -0.03865 -0.11639 57 3PY -0.05293 -0.03849 0.01342 -0.04980 -0.02313 58 3PZ 0.00001 0.00002 0.00000 0.00001 0.00000 59 4XX 0.00377 0.00555 0.00561 0.00021 -0.00920 60 4YY 0.00741 0.00018 -0.00575 0.00989 0.00382 61 4ZZ -0.00983 -0.00905 -0.00122 -0.00106 0.00005 62 4XY 0.00079 -0.00138 -0.01545 0.00299 0.01003 63 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00001 64 4YZ -0.00001 0.00000 0.00000 0.00000 0.00000 65 7 O 1S -0.13137 0.15237 0.01935 0.07139 0.03056 66 2S 0.28482 -0.33538 -0.04622 -0.16820 -0.07116 67 2PX 0.02429 -0.03427 0.15441 -0.10103 0.24045 68 2PY 0.08416 -0.05925 -0.03148 0.08647 -0.05117 69 2PZ 0.00002 -0.00002 -0.00001 0.00003 -0.00001 70 3S 0.29006 -0.35893 -0.04847 -0.21455 -0.09441 71 3PX 0.00832 -0.02339 0.07351 -0.03865 0.11639 72 3PY 0.05293 -0.03849 -0.01341 0.04980 -0.02312 73 3PZ 0.00001 -0.00001 0.00000 0.00001 0.00000 74 4XX 0.00377 -0.00555 0.00561 0.00021 0.00919 75 4YY 0.00741 -0.00018 -0.00575 0.00989 -0.00381 76 4ZZ -0.00983 0.00905 -0.00122 -0.00106 -0.00005 77 4XY -0.00079 -0.00139 0.01546 -0.00300 0.01003 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 0.01603 0.07198 0.04379 -0.13807 81 2S -0.00423 -0.01385 0.01301 0.01002 -0.05918 82 9 H 1S 0.01366 -0.01603 0.07199 0.04378 0.13807 83 2S -0.00423 0.01385 0.01301 0.01002 0.05919 11 12 13 14 15 O O O O O Eigenvalues -- -0.53389 -0.50158 -0.44687 -0.43641 -0.38899 1 1 C 1S -0.01034 0.00000 -0.03667 0.00413 0.01399 2 2S 0.02112 -0.00001 0.07377 -0.01375 -0.03044 3 2PX 0.15785 -0.00008 0.24284 0.23028 -0.01239 4 2PY 0.24411 0.00008 0.07470 -0.04258 0.30069 5 2PZ 0.00001 0.09172 0.00005 0.00010 0.00001 6 3S 0.04915 0.00000 0.11980 -0.01125 -0.05707 7 3PX 0.04327 -0.00003 0.07045 0.08306 -0.01299 8 3PY 0.07029 0.00002 -0.00332 -0.01538 0.06350 9 3PZ 0.00000 0.04372 0.00002 0.00005 0.00000 10 4XX -0.00034 0.00001 -0.00966 -0.00511 0.01880 11 4YY 0.00419 0.00000 0.00696 0.00312 -0.00769 12 4ZZ -0.00015 0.00000 -0.00075 0.00298 -0.00134 13 4XY -0.00305 0.00000 0.02982 0.00832 0.01182 14 4XZ 0.00000 -0.00886 0.00000 -0.00001 0.00000 15 4YZ 0.00000 -0.00171 0.00001 0.00000 0.00000 16 2 C 1S -0.01034 0.00001 0.03666 0.00413 0.01399 17 2S 0.02112 -0.00002 -0.07377 -0.01376 -0.03044 18 2PX 0.15787 -0.00010 -0.24288 0.23023 -0.01237 19 2PY -0.24410 -0.00007 0.07468 0.04260 -0.30069 20 2PZ 0.00001 0.09172 -0.00005 0.00010 -0.00001 21 3S 0.04914 -0.00003 -0.11980 -0.01126 -0.05708 22 3PX 0.04328 -0.00003 -0.07047 0.08304 -0.01299 23 3PY -0.07028 -0.00002 -0.00333 0.01538 -0.06350 24 3PZ 0.00000 0.04372 -0.00002 0.00005 -0.00001 25 4XX -0.00034 0.00001 0.00966 -0.00511 0.01880 26 4YY 0.00419 0.00000 -0.00696 0.00312 -0.00769 27 4ZZ -0.00015 0.00000 0.00075 0.00298 -0.00134 28 4XY 0.00305 0.00000 0.02983 -0.00832 -0.01182 29 4XZ 0.00000 -0.00886 0.00001 -0.00001 0.00000 30 4YZ 0.00000 0.00171 0.00000 0.00000 0.00000 31 3 C 1S -0.01827 -0.00001 0.00000 0.02919 -0.03862 32 2S 0.04104 0.00003 0.00000 -0.06107 0.09521 33 2PX -0.20254 0.00005 -0.00004 0.30234 0.20069 34 2PY -0.00001 0.00002 0.22220 0.00003 0.00001 35 2PZ 0.00003 0.40014 -0.00002 0.00001 -0.00012 36 3S 0.05676 0.00005 0.00001 -0.07832 0.10957 37 3PX -0.07000 0.00003 -0.00001 0.11670 0.08971 38 3PY 0.00000 0.00001 0.10517 0.00001 0.00000 39 3PZ 0.00000 0.16774 -0.00001 0.00001 -0.00005 40 4XX -0.01413 0.00000 0.00000 -0.00966 0.01313 41 4YY -0.00284 -0.00001 0.00000 0.03484 -0.00852 42 4ZZ 0.01292 0.00001 0.00000 -0.02334 -0.00608 43 4XY 0.00000 0.00000 0.01128 0.00000 0.00000 44 4XZ 0.00001 -0.00898 0.00000 -0.00001 0.00000 45 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 46 4 H 1S 0.07046 -0.17432 0.00002 -0.13644 -0.02047 47 2S 0.04560 -0.10644 0.00001 -0.09832 -0.03840 48 5 H 1S 0.07043 0.17439 0.00001 -0.13633 -0.02053 49 2S 0.04560 0.10649 0.00000 -0.09824 -0.03845 50 6 O 1S -0.02594 0.00001 0.01558 -0.02766 0.04777 51 2S 0.05998 -0.00003 -0.03531 0.05967 -0.09514 52 2PX -0.00134 0.00010 -0.27082 -0.29219 0.09840 53 2PY 0.19281 0.00003 -0.02726 -0.02421 -0.27800 54 2PZ -0.00001 0.21625 0.00004 0.00008 0.00004 55 3S 0.08243 -0.00007 -0.07549 0.12502 -0.21994 56 3PX -0.00794 0.00005 -0.13908 -0.16075 0.07084 57 3PY 0.11564 0.00002 -0.00640 -0.01047 -0.17161 58 3PZ 0.00000 0.12649 0.00002 0.00005 0.00002 59 4XX 0.01144 0.00000 0.00306 -0.00974 0.00046 60 4YY -0.01684 0.00000 0.00170 0.00231 0.02048 61 4ZZ 0.00404 0.00001 0.00132 -0.00160 0.00096 62 4XY 0.01062 0.00000 0.01164 0.01154 -0.00030 63 4XZ 0.00000 -0.00003 0.00000 0.00000 0.00000 64 4YZ 0.00000 -0.01568 0.00000 -0.00001 0.00000 65 7 O 1S -0.02594 0.00001 -0.01558 -0.02766 0.04777 66 2S 0.05999 -0.00001 0.03530 0.05967 -0.09513 67 2PX -0.00133 0.00011 0.27087 -0.29214 0.09838 68 2PY -0.19281 -0.00003 -0.02725 0.02418 0.27800 69 2PZ -0.00001 0.21625 -0.00007 0.00010 0.00000 70 3S 0.08243 -0.00005 0.07547 0.12504 -0.21993 71 3PX -0.00794 0.00006 0.13910 -0.16072 0.07083 72 3PY -0.11565 -0.00002 -0.00639 0.01045 0.17161 73 3PZ 0.00000 0.12649 -0.00004 0.00006 -0.00001 74 4XX 0.01144 0.00000 -0.00306 -0.00974 0.00046 75 4YY -0.01684 0.00000 -0.00170 0.00231 0.02048 76 4ZZ 0.00404 0.00001 -0.00132 -0.00161 0.00096 77 4XY -0.01062 0.00000 0.01164 -0.01153 0.00029 78 4XZ 0.00000 -0.00003 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.01568 0.00000 0.00001 0.00000 80 8 H 1S 0.15222 0.00000 0.18820 0.07450 0.12893 81 2S 0.09535 0.00000 0.15373 0.06136 0.13350 82 9 H 1S 0.15222 -0.00002 -0.18821 0.07447 0.12893 83 2S 0.09535 -0.00001 -0.15374 0.06133 0.13350 16 17 18 19 20 O O O O V Eigenvalues -- -0.35567 -0.34933 -0.34077 -0.19196 0.03769 1 1 C 1S -0.00001 0.03258 0.00008 0.00000 0.00000 2 2S 0.00001 -0.07585 -0.00019 0.00001 0.00001 3 2PX -0.00009 0.09182 0.00016 0.00003 0.00004 4 2PY -0.00001 -0.00138 -0.00002 -0.00001 0.00002 5 2PZ 0.27449 -0.00030 0.12445 -0.31408 -0.44633 6 3S 0.00003 -0.11533 -0.00028 0.00000 -0.00009 7 3PX -0.00005 -0.02405 -0.00010 0.00003 0.00007 8 3PY 0.00001 0.05504 0.00013 0.00001 0.00007 9 3PZ 0.16280 -0.00024 0.09560 -0.23114 -0.61286 10 4XX 0.00000 -0.01255 -0.00003 0.00000 0.00000 11 4YY 0.00000 0.01268 0.00003 0.00000 0.00000 12 4ZZ 0.00000 0.00282 0.00000 0.00000 0.00000 13 4XY 0.00000 -0.00409 -0.00002 0.00000 0.00000 14 4XZ -0.00944 0.00003 -0.01419 -0.01516 -0.00794 15 4YZ -0.00766 -0.00003 0.01031 0.01972 -0.02446 16 2 C 1S -0.00001 -0.03258 -0.00008 0.00000 0.00000 17 2S 0.00002 0.07585 0.00019 0.00002 -0.00001 18 2PX -0.00009 -0.09182 -0.00016 0.00002 0.00000 19 2PY 0.00000 -0.00139 0.00002 0.00002 0.00002 20 2PZ 0.27451 0.00028 -0.12441 -0.31408 0.44633 21 3S 0.00003 0.11533 0.00029 0.00000 0.00003 22 3PX -0.00004 0.02405 0.00011 0.00004 -0.00001 23 3PY -0.00001 0.05504 0.00014 -0.00001 0.00008 24 3PZ 0.16281 0.00022 -0.09558 -0.23114 0.61286 25 4XX 0.00000 0.01256 0.00003 0.00000 0.00000 26 4YY 0.00000 -0.01268 -0.00003 0.00000 0.00000 27 4ZZ 0.00000 -0.00282 0.00000 0.00000 0.00000 28 4XY 0.00000 -0.00409 -0.00002 0.00000 0.00000 29 4XZ -0.00945 -0.00003 0.01419 -0.01515 0.00794 30 4YZ 0.00765 -0.00003 0.01032 -0.01972 -0.02446 31 3 C 1S 0.00001 0.00000 0.00000 -0.00001 0.00000 32 2S -0.00002 0.00000 -0.00001 0.00002 0.00001 33 2PX -0.00010 0.00001 0.00000 0.00000 0.00001 34 2PY -0.00002 -0.19437 -0.00045 0.00000 0.00020 35 2PZ -0.26126 0.00002 -0.00002 -0.08388 0.00000 36 3S -0.00003 0.00000 -0.00002 0.00001 0.00000 37 3PX -0.00003 0.00000 0.00000 -0.00004 0.00000 38 3PY 0.00000 -0.01615 -0.00001 0.00001 0.00033 39 3PZ -0.05067 0.00000 0.00000 0.04387 -0.00001 40 4XX 0.00001 0.00000 0.00000 0.00001 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 42 4ZZ -0.00001 0.00000 0.00000 -0.00002 0.00000 43 4XY 0.00000 -0.02532 -0.00006 0.00000 -0.00001 44 4XZ 0.02941 0.00000 0.00000 0.02424 0.00000 45 4YZ 0.00000 -0.00006 0.02599 0.00000 0.01756 46 4 H 1S 0.16323 -0.00001 0.00001 0.09982 0.00000 47 2S 0.17213 -0.00001 0.00002 0.16721 -0.00001 48 5 H 1S -0.16323 0.00001 -0.00001 -0.09986 0.00000 49 2S -0.17212 0.00001 -0.00001 -0.16735 0.00000 50 6 O 1S 0.00000 -0.03950 -0.00009 0.00000 0.00002 51 2S 0.00000 0.08113 0.00017 -0.00001 -0.00003 52 2PX 0.00002 -0.06689 -0.00014 -0.00003 0.00006 53 2PY 0.00007 0.43697 0.00116 0.00003 0.00007 54 2PZ 0.23062 -0.00113 0.44100 0.34698 0.18747 55 3S -0.00002 0.14142 0.00029 0.00000 -0.00025 56 3PX 0.00000 -0.05198 -0.00011 -0.00004 0.00009 57 3PY 0.00005 0.29441 0.00079 0.00001 0.00010 58 3PZ 0.15286 -0.00079 0.31119 0.28499 0.21301 59 4XX 0.00000 -0.00103 -0.00001 0.00000 0.00002 60 4YY 0.00000 -0.02132 -0.00006 0.00000 0.00000 61 4ZZ 0.00001 0.00286 0.00002 0.00000 0.00001 62 4XY 0.00000 0.00819 0.00002 0.00000 0.00000 63 4XZ 0.01447 -0.00002 0.00745 -0.00121 -0.01637 64 4YZ -0.00852 0.00005 -0.01724 -0.00801 -0.00510 65 7 O 1S 0.00001 0.03950 0.00008 0.00000 -0.00003 66 2S -0.00001 -0.08113 -0.00017 -0.00001 0.00004 67 2PX 0.00004 0.06686 0.00011 -0.00001 -0.00004 68 2PY -0.00002 0.43698 0.00112 -0.00002 0.00008 69 2PZ 0.23069 0.00110 -0.44096 0.34698 -0.18747 70 3S -0.00004 -0.14142 -0.00027 0.00002 0.00030 71 3PX 0.00002 0.05196 0.00009 -0.00002 -0.00006 72 3PY -0.00002 0.29441 0.00077 -0.00001 0.00011 73 3PZ 0.15290 0.00077 -0.31117 0.28499 -0.21301 74 4XX 0.00000 0.00103 0.00000 0.00000 -0.00002 75 4YY 0.00000 0.02132 0.00006 0.00000 0.00000 76 4ZZ 0.00000 -0.00286 -0.00002 0.00000 -0.00001 77 4XY 0.00000 0.00819 0.00002 0.00000 0.00000 78 4XZ 0.01447 0.00002 -0.00744 -0.00121 0.01637 79 4YZ 0.00853 0.00005 -0.01724 0.00801 -0.00510 80 8 H 1S -0.00003 0.00160 -0.00004 -0.00001 -0.00001 81 2S -0.00003 0.02369 0.00002 -0.00002 -0.00006 82 9 H 1S -0.00002 -0.00160 0.00002 -0.00001 0.00001 83 2S -0.00003 -0.02368 -0.00004 -0.00003 0.00004 21 22 23 24 25 V V V V V Eigenvalues -- 0.10295 0.11414 0.12122 0.14662 0.15794 1 1 C 1S -0.05004 -0.00926 -0.01196 -0.06504 -0.08798 2 2S 0.12006 0.05551 0.04322 0.08543 0.18146 3 2PX -0.09801 0.07192 -0.30686 0.00056 0.17895 4 2PY 0.10972 0.04061 -0.05789 0.16858 0.04316 5 2PZ 0.00012 0.00006 -0.00005 -0.00003 -0.00003 6 3S 0.22623 0.08732 -0.13353 1.22755 0.94074 7 3PX 0.04362 0.25032 -0.65584 -0.08200 0.91382 8 3PY 0.49938 0.04658 -0.07439 0.63833 0.45045 9 3PZ 0.00021 0.00007 -0.00012 -0.00007 0.00001 10 4XX -0.01399 0.00315 -0.01920 -0.01910 -0.00877 11 4YY 0.00311 0.00106 0.01476 0.00748 -0.02017 12 4ZZ 0.00355 -0.00133 0.00636 0.00802 0.00373 13 4XY -0.00667 -0.00916 0.03473 0.00104 0.01500 14 4XZ 0.00000 0.00001 0.00000 -0.00001 -0.00001 15 4YZ 0.00001 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.05004 -0.00925 -0.01196 -0.06503 0.08799 17 2S -0.12006 0.05550 0.04321 0.08541 -0.18147 18 2PX 0.09798 0.07194 -0.30687 0.00055 -0.17893 19 2PY 0.10972 -0.04059 0.05787 -0.16858 0.04316 20 2PZ -0.00012 0.00004 0.00000 -0.00001 0.00003 21 3S -0.22622 0.08728 -0.13357 1.22745 -0.94088 22 3PX -0.04372 0.25032 -0.65589 -0.08206 -0.91379 23 3PY 0.49937 -0.04649 0.07436 -0.63830 0.45046 24 3PZ -0.00020 0.00004 -0.00003 -0.00002 0.00000 25 4XX 0.01399 0.00315 -0.01919 -0.01910 0.00877 26 4YY -0.00311 0.00106 0.01476 0.00749 0.02017 27 4ZZ -0.00355 -0.00133 0.00636 0.00802 -0.00374 28 4XY -0.00667 0.00916 -0.03473 -0.00104 0.01500 29 4XZ 0.00000 0.00001 0.00000 -0.00001 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00001 -0.10163 -0.02422 -0.07300 0.00001 32 2S -0.00001 0.17478 0.02354 0.12097 -0.00001 33 2PX 0.00000 -0.29625 -0.13468 0.20994 0.00000 34 2PY 0.43078 0.00002 -0.00002 -0.00001 -0.21592 35 2PZ -0.00005 0.00005 0.00001 -0.00014 0.00013 36 3S -0.00010 1.56222 0.48369 0.73688 -0.00008 37 3PX 0.00001 -0.79804 -0.38825 0.61450 -0.00001 38 3PY 0.98475 0.00005 -0.00004 -0.00002 -0.47208 39 3PZ -0.00010 0.00014 0.00000 -0.00033 0.00035 40 4XX 0.00000 -0.00289 -0.00465 -0.02122 0.00000 41 4YY 0.00000 -0.00339 0.01343 -0.00339 0.00000 42 4ZZ 0.00000 -0.02101 -0.01211 0.01299 0.00000 43 4XY -0.03470 0.00000 0.00000 0.00000 0.00783 44 4XZ 0.00000 -0.00001 0.00000 0.00001 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S -0.00001 -0.06466 -0.05787 -0.01005 0.00002 47 2S 0.00000 -1.25993 -0.50239 -0.06590 0.00040 48 5 H 1S 0.00001 -0.06463 -0.05784 -0.01004 -0.00002 49 2S 0.00015 -1.25967 -0.50214 -0.06549 -0.00035 50 6 O 1S 0.07545 -0.01899 0.03904 0.07100 -0.02614 51 2S -0.12150 0.04258 -0.07190 -0.08002 0.00112 52 2PX 0.08952 0.06026 -0.21417 -0.08076 -0.14384 53 2PY 0.13978 -0.04686 0.06608 0.16053 -0.00420 54 2PZ -0.00014 -0.00001 -0.00003 -0.00003 0.00003 55 3S -0.80743 0.23039 -0.42761 -0.96324 0.50572 56 3PX 0.15556 0.15370 -0.31265 -0.21515 -0.13800 57 3PY 0.23179 -0.13339 0.12474 0.31697 -0.15678 58 3PZ -0.00020 0.00000 -0.00003 -0.00007 0.00005 59 4XX 0.04196 0.01430 0.01323 0.02704 -0.01514 60 4YY 0.00767 0.00192 0.00764 0.02104 -0.01738 61 4ZZ 0.02100 -0.01299 0.00604 0.04086 -0.01695 62 4XY -0.00307 0.00174 -0.00203 0.01386 -0.00796 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00001 0.00000 0.00000 0.00000 -0.00001 65 7 O 1S -0.07544 -0.01900 0.03905 0.07100 0.02613 66 2S 0.12149 0.04260 -0.07190 -0.08003 -0.00111 67 2PX -0.08955 0.06024 -0.21415 -0.08072 0.14386 68 2PY 0.13976 0.04688 -0.06610 -0.16054 -0.00416 69 2PZ 0.00015 -0.00002 -0.00004 -0.00003 -0.00007 70 3S 0.80738 0.23052 -0.42767 -0.96333 -0.50556 71 3PX -0.15562 0.15367 -0.31263 -0.21511 0.13806 72 3PY 0.23175 0.13343 -0.12478 -0.31701 -0.15671 73 3PZ 0.00022 -0.00001 -0.00004 -0.00006 -0.00014 74 4XX -0.04196 0.01430 0.01323 0.02705 0.01514 75 4YY -0.00767 0.00192 0.00765 0.02104 0.01737 76 4ZZ -0.02100 -0.01299 0.00604 0.04086 0.01694 77 4XY -0.00307 -0.00174 0.00203 -0.01386 -0.00796 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00001 0.00000 0.00000 0.00000 0.00000 80 8 H 1S -0.07498 -0.02913 0.07949 -0.03652 -0.03456 81 2S -0.67287 -0.37892 0.81515 -1.09530 -1.55790 82 9 H 1S 0.07499 -0.02912 0.07949 -0.03652 0.03456 83 2S 0.67293 -0.37883 0.81521 -1.09514 1.55798 26 27 28 29 30 V V V V V Eigenvalues -- 0.16654 0.17932 0.32460 0.38306 0.48024 1 1 C 1S -0.00006 0.04770 0.00259 0.11731 -0.01030 2 2S 0.00011 -0.09562 0.01768 -0.09158 -0.27174 3 2PX 0.00003 0.02850 -0.22028 0.25750 -0.28886 4 2PY 0.00014 -0.17215 0.18038 0.17707 0.29619 5 2PZ -0.00997 -0.00001 -0.00005 0.00007 -0.00003 6 3S 0.00074 -0.68325 -1.12442 -3.25317 0.18259 7 3PX 0.00014 0.06355 -1.01019 1.31679 0.40971 8 3PY 0.00022 -0.28048 1.80596 2.49277 -0.35052 9 3PZ 0.00837 0.00002 -0.00019 0.00023 -0.00002 10 4XX 0.00000 0.00067 -0.01698 -0.00025 -0.02172 11 4YY -0.00001 0.00337 0.01726 0.03582 -0.07911 12 4ZZ 0.00000 -0.00099 0.01004 -0.01540 0.02731 13 4XY 0.00001 -0.01539 -0.00511 0.00350 0.01084 14 4XZ 0.00195 0.00000 -0.00001 0.00001 -0.00002 15 4YZ 0.00723 0.00000 0.00000 0.00000 0.00000 16 2 C 1S -0.00002 0.04770 -0.00259 -0.11731 -0.01030 17 2S 0.00004 -0.09563 -0.01768 0.09158 -0.27174 18 2PX -0.00007 0.02848 0.22026 -0.25750 -0.28884 19 2PY -0.00013 0.17215 0.18039 0.17706 -0.29620 20 2PZ -0.00997 -0.00002 0.00005 -0.00006 -0.00002 21 3S 0.00027 -0.68326 1.12438 3.25320 0.18262 22 3PX -0.00028 0.06349 1.01007 -1.31700 0.40964 23 3PY -0.00010 0.28051 1.80606 2.49266 0.35053 24 3PZ 0.00837 -0.00001 0.00022 -0.00012 -0.00001 25 4XX 0.00000 0.00066 0.01698 0.00025 -0.02172 26 4YY 0.00000 0.00337 -0.01727 -0.03582 -0.07911 27 4ZZ 0.00000 -0.00099 -0.01003 0.01540 0.02731 28 4XY 0.00000 0.01539 -0.00511 0.00350 -0.01083 29 4XZ 0.00195 0.00000 0.00001 -0.00001 -0.00002 30 4YZ -0.00723 0.00000 0.00000 0.00000 -0.00001 31 3 C 1S 0.00015 -0.13099 0.00000 0.00000 0.00174 32 2S -0.00025 0.23054 0.00000 0.00000 -0.32125 33 2PX -0.00040 0.25202 0.00000 -0.00002 -0.56813 34 2PY -0.00010 0.00001 -0.08469 0.40220 -0.00001 35 2PZ -0.50121 -0.00059 0.00000 -0.00001 0.00015 36 3S -0.00190 1.60750 0.00001 -0.00001 0.89696 37 3PX -0.00120 0.79923 0.00004 0.00002 1.36674 38 3PY -0.00028 0.00004 -0.84252 -0.45053 0.00005 39 3PZ -1.36405 -0.00162 0.00001 0.00000 -0.00037 40 4XX 0.00000 -0.00663 0.00000 0.00000 -0.03386 41 4YY 0.00004 -0.03327 0.00000 0.00000 0.03994 42 4ZZ -0.00002 0.03178 0.00000 0.00000 0.01226 43 4XY 0.00000 0.00000 0.01419 -0.02184 0.00000 44 4XZ -0.00990 0.00001 0.00000 0.00000 0.00002 45 4YZ 0.00000 0.00000 -0.00002 0.00001 0.00000 46 4 H 1S -0.05351 0.04686 0.00000 -0.00001 0.09749 47 2S -1.57101 -0.33857 -0.00002 0.00000 0.07190 48 5 H 1S 0.05344 0.04692 -0.00001 0.00001 0.09749 49 2S 1.57201 -0.33546 0.00003 0.00000 0.07186 50 6 O 1S -0.00005 0.03094 0.03156 -0.03867 0.01659 51 2S 0.00005 -0.03803 -0.05696 0.03087 0.03495 52 2PX -0.00023 0.22915 -0.28302 0.19887 -0.12417 53 2PY -0.00026 0.23225 -0.07315 -0.00985 -0.06140 54 2PZ 0.08674 0.00007 0.00001 0.00000 0.00005 55 3S 0.00072 -0.43281 -0.45970 0.88752 -0.49927 56 3PX -0.00039 0.42111 -0.70384 0.30263 0.05208 57 3PY -0.00051 0.44743 -0.14452 -0.37267 0.35529 58 3PZ 0.19666 0.00016 -0.00001 0.00008 -0.00003 59 4XX -0.00001 0.00008 -0.00085 -0.00929 0.04778 60 4YY -0.00002 0.01416 0.01567 0.00550 -0.05195 61 4ZZ -0.00003 0.01796 0.00712 -0.03286 0.05694 62 4XY -0.00001 0.00795 0.02016 0.03954 -0.04441 63 4XZ 0.00376 0.00001 0.00000 -0.00001 0.00001 64 4YZ 0.01067 0.00001 0.00000 -0.00001 0.00001 65 7 O 1S -0.00003 0.03094 -0.03156 0.03867 0.01659 66 2S 0.00004 -0.03803 0.05695 -0.03087 0.03495 67 2PX -0.00015 0.22916 0.28303 -0.19887 -0.12418 68 2PY 0.00023 -0.23223 -0.07313 -0.00986 0.06140 69 2PZ 0.08674 0.00008 -0.00003 0.00002 0.00004 70 3S 0.00032 -0.43282 0.45972 -0.88756 -0.49931 71 3PX -0.00028 0.42114 0.70387 -0.30262 0.05209 72 3PY 0.00040 -0.44740 -0.14448 -0.37269 -0.35529 73 3PZ 0.19667 0.00016 -0.00002 -0.00007 -0.00003 74 4XX 0.00001 0.00008 0.00085 0.00929 0.04778 75 4YY -0.00001 0.01416 -0.01567 -0.00549 -0.05195 76 4ZZ -0.00001 0.01796 -0.00712 0.03287 0.05694 77 4XY 0.00000 -0.00795 0.02016 0.03954 0.04442 78 4XZ 0.00376 0.00001 0.00000 0.00001 0.00002 79 4YZ -0.01067 -0.00001 0.00000 -0.00001 -0.00001 80 8 H 1S 0.00002 -0.03930 -0.03508 0.13886 -0.16959 81 2S -0.00075 0.59683 -0.24392 -1.32229 -0.01084 82 9 H 1S 0.00003 -0.03930 0.03507 -0.13886 -0.16960 83 2S -0.00008 0.59689 0.24395 1.32230 -0.01082 31 32 33 34 35 V V V V V Eigenvalues -- 0.51548 0.52298 0.53607 0.58374 0.59643 1 1 C 1S 0.03559 -0.00004 0.06127 -0.01942 0.03547 2 2S 0.05120 0.00003 -0.09984 -0.67465 0.27295 3 2PX 0.31164 -0.00051 0.10786 0.25645 -0.51705 4 2PY -0.28870 0.00040 0.14968 -0.04525 0.45605 5 2PZ 0.00089 0.65985 -0.00018 0.00018 -0.00005 6 3S 0.18432 -0.00050 -1.25602 1.19121 -0.94065 7 3PX -0.28126 0.00049 0.31633 -0.58517 1.25629 8 3PY 0.55315 -0.00074 0.90403 0.22125 -0.39631 9 3PZ -0.00087 -0.61577 0.00032 -0.00022 0.00015 10 4XX 0.05180 -0.00006 0.02047 -0.03863 -0.04588 11 4YY 0.02481 -0.00001 0.02816 -0.08194 0.10370 12 4ZZ -0.01445 0.00001 -0.02578 0.00990 -0.01274 13 4XY -0.02059 0.00004 0.02242 -0.10081 0.01189 14 4XZ -0.00001 -0.01352 0.00001 -0.00001 -0.00001 15 4YZ -0.00004 -0.03384 0.00001 -0.00003 0.00001 16 2 C 1S 0.03559 -0.00005 -0.06127 -0.01942 -0.03547 17 2S 0.05121 0.00004 0.09982 -0.67468 -0.27288 18 2PX 0.31163 -0.00051 -0.10788 0.25650 0.51700 19 2PY 0.28872 -0.00039 0.14966 0.04530 0.45608 20 2PZ 0.00091 0.65985 0.00007 0.00021 0.00002 21 3S 0.18433 -0.00037 1.25604 1.19125 0.94053 22 3PX -0.28120 0.00048 -0.31639 -0.58529 -1.25622 23 3PY -0.55314 0.00086 0.90402 -0.22140 -0.39638 24 3PZ -0.00089 -0.61579 -0.00016 -0.00025 -0.00010 25 4XX 0.05180 -0.00006 -0.02048 -0.03863 0.04589 26 4YY 0.02481 -0.00002 -0.02816 -0.08193 -0.10369 27 4ZZ -0.01445 0.00002 0.02578 0.00990 0.01274 28 4XY 0.02059 -0.00003 0.02242 0.10082 0.01189 29 4XZ -0.00001 -0.01353 0.00000 -0.00001 0.00001 30 4YZ 0.00004 0.03383 0.00000 0.00003 0.00000 31 3 C 1S 0.02536 -0.00004 0.00000 0.00212 0.00000 32 2S -0.26528 0.00032 0.00001 -0.06575 0.00000 33 2PX -0.64714 0.00098 0.00005 0.07336 0.00000 34 2PY -0.00005 -0.00007 -0.86762 0.00001 -0.02696 35 2PZ 0.00056 0.23353 0.00003 -0.00014 0.00003 36 3S 0.48951 -0.00059 -0.00001 0.14237 -0.00001 37 3PX 1.27649 -0.00180 -0.00009 -0.65355 0.00002 38 3PY 0.00008 0.00007 1.51285 -0.00003 0.08787 39 3PZ -0.00134 -0.63087 0.00000 0.00060 -0.00007 40 4XX -0.00074 -0.00003 0.00000 0.05236 0.00000 41 4YY 0.02939 -0.00005 0.00000 0.01323 0.00000 42 4ZZ 0.02354 -0.00001 0.00000 -0.05770 0.00000 43 4XY 0.00000 0.00000 0.06480 0.00000 -0.03159 44 4XZ -0.00006 -0.04915 0.00000 0.00000 -0.00001 45 4YZ 0.00000 0.00000 -0.00002 -0.00001 -0.00002 46 4 H 1S 0.16040 -0.16337 0.00001 -0.22792 -0.00001 47 2S 0.10019 -0.16170 0.00002 -0.14126 -0.00001 48 5 H 1S 0.16083 0.16300 -0.00002 -0.22823 0.00003 49 2S 0.10069 0.16153 -0.00003 -0.14140 0.00002 50 6 O 1S -0.00517 0.00001 -0.00809 0.01604 -0.00750 51 2S 0.25798 -0.00038 0.11427 -0.03703 0.01086 52 2PX 0.04367 -0.00006 0.01910 0.10289 -0.14276 53 2PY -0.23595 0.00033 -0.25522 -0.21983 0.15909 54 2PZ 0.00025 0.12562 0.00002 0.00000 0.00000 55 3S -0.95054 0.00129 -0.45790 -0.43770 0.67715 56 3PX -0.07928 0.00017 0.31622 -0.28263 0.29374 57 3PY 0.24543 -0.00031 0.04488 0.17000 -0.13284 58 3PZ 0.00018 0.15214 -0.00010 -0.00010 0.00006 59 4XX 0.01097 -0.00004 -0.02235 -0.06219 0.11042 60 4YY 0.01763 -0.00003 0.00533 -0.01149 -0.01342 61 4ZZ 0.11662 -0.00016 0.04768 0.03666 -0.03921 62 4XY -0.00717 0.00000 -0.06392 0.04253 -0.03960 63 4XZ 0.00002 0.02244 0.00001 -0.00003 0.00003 64 4YZ 0.00001 -0.00385 0.00003 0.00000 0.00000 65 7 O 1S -0.00517 0.00001 0.00809 0.01604 0.00750 66 2S 0.25798 -0.00039 -0.11429 -0.03703 -0.01085 67 2PX 0.04366 -0.00005 -0.01908 0.10290 0.14274 68 2PY 0.23594 -0.00038 -0.25522 0.21987 0.15907 69 2PZ 0.00025 0.12562 -0.00003 -0.00003 0.00002 70 3S -0.95050 0.00136 0.45791 -0.43779 -0.67711 71 3PX -0.07925 0.00016 -0.31623 -0.28265 -0.29370 72 3PY -0.24543 0.00032 0.04486 -0.17004 -0.13284 73 3PZ 0.00019 0.15214 0.00008 -0.00007 -0.00003 74 4XX 0.01097 -0.00003 0.02236 -0.06219 -0.11041 75 4YY 0.01763 -0.00003 -0.00534 -0.01149 0.01342 76 4ZZ 0.11662 -0.00017 -0.04768 0.03667 0.03921 77 4XY 0.00717 -0.00001 -0.06392 -0.04254 -0.03961 78 4XZ 0.00003 0.02244 -0.00002 -0.00002 -0.00002 79 4YZ -0.00001 0.00385 0.00003 0.00000 -0.00001 80 8 H 1S 0.16885 -0.00019 0.17192 -0.36243 0.22955 81 2S -0.24383 0.00032 -0.52049 0.18646 -0.19481 82 9 H 1S 0.16886 -0.00021 -0.17194 -0.36245 -0.22951 83 2S -0.24383 0.00038 0.52051 0.18644 0.19479 36 37 38 39 40 V V V V V Eigenvalues -- 0.62277 0.68286 0.73444 0.81361 0.82008 1 1 C 1S -0.00001 0.00002 -0.00592 0.02459 -0.00005 2 2S 0.00004 -0.00008 0.24834 0.32671 -0.00113 3 2PX 0.00004 0.00004 -0.31269 -0.19855 0.00056 4 2PY -0.00002 0.00014 -0.28523 -0.06632 0.00011 5 2PZ -0.75293 0.28868 0.00009 -0.00001 -0.02279 6 3S -0.00006 -0.00011 0.42309 -0.35592 0.00073 7 3PX 0.00002 -0.00010 0.69834 0.40271 -0.00087 8 3PY 0.00001 -0.00050 1.00628 0.13160 0.00009 9 3PZ 1.25202 -0.38339 -0.00012 -0.00010 0.00648 10 4XX -0.00002 0.00004 -0.06419 0.07995 -0.00018 11 4YY 0.00000 -0.00001 0.06093 0.04105 -0.00017 12 4ZZ 0.00001 -0.00002 0.00467 -0.04400 0.00012 13 4XY 0.00000 0.00010 -0.07022 -0.01986 0.00008 14 4XZ 0.02193 -0.04281 -0.00004 -0.00009 -0.02977 15 4YZ -0.01391 -0.05934 -0.00003 -0.00004 -0.00491 16 2 C 1S 0.00001 0.00001 -0.00592 0.02459 -0.00006 17 2S -0.00001 -0.00005 0.24834 0.32671 -0.00111 18 2PX -0.00005 0.00005 -0.31271 -0.19857 0.00072 19 2PY -0.00004 -0.00004 0.28520 0.06634 -0.00032 20 2PZ 0.75292 0.28868 0.00008 -0.00001 -0.02279 21 3S 0.00002 -0.00034 0.42310 -0.35608 0.00159 22 3PX 0.00003 -0.00001 0.69836 0.40286 -0.00172 23 3PY 0.00004 0.00016 -1.00625 -0.13178 0.00108 24 3PZ -1.25202 -0.38339 -0.00011 -0.00011 0.00648 25 4XX 0.00002 0.00003 -0.06420 0.07995 -0.00018 26 4YY 0.00001 -0.00004 0.06094 0.04105 -0.00012 27 4ZZ -0.00001 0.00000 0.00466 -0.04400 0.00012 28 4XY 0.00000 -0.00009 0.07020 0.01987 -0.00008 29 4XZ -0.02193 -0.04281 -0.00004 -0.00010 -0.02977 30 4YZ -0.01391 0.05934 0.00004 0.00005 0.00491 31 3 C 1S 0.00000 0.00001 0.02314 -0.07611 0.00019 32 2S 0.00001 -0.00006 0.36939 0.16209 -0.00068 33 2PX 0.00000 -0.00021 0.07426 -0.32191 0.00059 34 2PY 0.00015 -0.00001 0.00000 -0.00001 -0.00006 35 2PZ 0.00000 -0.65425 -0.00059 -0.00249 -0.88397 36 3S -0.00002 0.00000 -0.78828 -0.12572 0.00084 37 3PX 0.00000 0.00060 0.49166 0.83030 -0.00198 38 3PY -0.00026 0.00015 0.00001 0.00003 0.00013 39 3PZ 0.00000 1.93926 0.00138 0.00517 1.77438 40 4XX 0.00000 0.00008 -0.06497 -0.07975 0.00015 41 4YY 0.00000 -0.00006 0.11522 0.09939 -0.00034 42 4ZZ 0.00000 -0.00003 0.04644 -0.08204 0.00030 43 4XY -0.00001 0.00000 -0.00001 -0.00001 -0.00001 44 4XZ 0.00000 0.10892 -0.00002 -0.00048 -0.18441 45 4YZ -0.00347 0.00000 0.00000 -0.00002 -0.00001 46 4 H 1S 0.00000 0.35332 0.19664 -0.59832 -0.64411 47 2S 0.00000 0.66684 0.31572 0.68874 1.58984 48 5 H 1S -0.00001 -0.35299 0.19692 -0.59493 0.64721 49 2S 0.00000 -0.66705 0.31378 0.67959 -1.59398 50 6 O 1S 0.00000 -0.00001 0.00238 0.00838 -0.00003 51 2S -0.00002 0.00018 0.06069 -0.28952 0.00078 52 2PX -0.00002 -0.00004 -0.16380 0.28095 -0.00065 53 2PY 0.00007 0.00013 -0.19287 -0.14292 0.00048 54 2PZ -0.07022 -0.25949 -0.00019 0.00020 0.13476 55 3S 0.00022 -0.00020 0.02880 0.40905 -0.00110 56 3PX 0.00003 0.00001 0.06993 -0.19670 0.00041 57 3PY -0.00006 -0.00004 -0.08512 0.22841 -0.00072 58 3PZ -0.11495 -0.03189 0.00001 -0.00071 -0.29075 59 4XX 0.00002 0.00002 0.09135 -0.03079 0.00005 60 4YY 0.00000 0.00008 -0.01610 -0.14158 0.00042 61 4ZZ -0.00002 0.00006 -0.01378 -0.09274 0.00024 62 4XY 0.00000 -0.00002 0.04649 -0.00487 0.00000 63 4XZ -0.02877 -0.00239 0.00003 0.00014 0.04906 64 4YZ 0.03238 -0.03339 -0.00001 0.00012 0.04986 65 7 O 1S 0.00000 -0.00001 0.00238 0.00838 -0.00002 66 2S 0.00001 0.00014 0.06069 -0.28952 0.00079 67 2PX 0.00002 -0.00006 -0.16381 0.28094 -0.00063 68 2PY 0.00005 -0.00015 0.19286 0.14294 -0.00047 69 2PZ 0.07022 -0.25950 -0.00014 0.00016 0.13476 70 3S -0.00014 -0.00004 0.02877 0.40909 -0.00130 71 3PX 0.00000 -0.00003 0.06991 -0.19667 0.00032 72 3PY -0.00004 0.00010 0.08512 -0.22840 0.00059 73 3PZ 0.11495 -0.03189 -0.00003 -0.00066 -0.29075 74 4XX -0.00002 0.00001 0.09135 -0.03079 0.00006 75 4YY 0.00000 0.00007 -0.01610 -0.14158 0.00041 76 4ZZ 0.00002 0.00005 -0.01378 -0.09274 0.00025 77 4XY 0.00000 0.00002 -0.04648 0.00488 -0.00003 78 4XZ 0.02877 -0.00240 0.00003 0.00012 0.04906 79 4YZ 0.03238 0.03339 0.00001 -0.00011 -0.04985 80 8 H 1S -0.00004 0.00037 -0.38373 0.09222 -0.00005 81 2S -0.00001 -0.00002 -0.51314 -0.21300 0.00015 82 9 H 1S 0.00004 0.00030 -0.38372 0.09222 -0.00010 83 2S -0.00001 -0.00011 -0.51315 -0.21313 0.00092 41 42 43 44 45 V V V V V Eigenvalues -- 0.83615 0.87416 0.89748 0.96952 0.98996 1 1 C 1S 0.01180 0.01484 0.01555 -0.00002 -0.01407 2 2S -0.07162 -0.79381 0.06655 -0.00011 -0.78676 3 2PX -0.53059 -0.35129 -0.15974 0.00010 -0.09597 4 2PY -0.66390 -0.42148 -0.05076 -0.00003 0.23284 5 2PZ -0.00003 -0.00005 -0.00005 0.06323 -0.00001 6 3S -2.24060 1.93183 0.00382 -0.00120 1.41574 7 3PX 2.63020 0.81724 0.27425 0.00082 1.69648 8 3PY 3.32929 1.14737 0.06093 0.00103 0.21092 9 3PZ 0.00030 0.00014 0.00005 -0.43371 0.00043 10 4XX 0.01033 -0.02144 0.08666 -0.00014 -0.16573 11 4YY -0.13882 -0.02664 0.00728 -0.00004 -0.00393 12 4ZZ 0.00915 -0.06599 -0.04477 0.00005 0.01270 13 4XY 0.02520 0.12465 0.01926 0.00000 -0.06677 14 4XZ 0.00000 0.00003 0.00000 -0.00122 -0.00002 15 4YZ 0.00000 0.00003 0.00000 -0.01302 0.00000 16 2 C 1S -0.01180 0.01484 0.01555 0.00001 0.01407 17 2S 0.07163 -0.79382 0.06656 0.00005 0.78674 18 2PX 0.53062 -0.35131 -0.15974 -0.00010 0.09594 19 2PY -0.66387 0.42145 0.05075 -0.00005 0.23284 20 2PZ 0.00004 -0.00004 -0.00003 -0.06323 0.00003 21 3S 2.24054 1.93180 0.00380 0.00126 -1.41573 22 3PX -2.63041 0.81735 0.27425 -0.00089 -1.69647 23 3PY 3.32914 -1.14736 -0.06089 0.00111 0.21082 24 3PZ -0.00020 0.00011 -0.00001 0.43371 -0.00042 25 4XX -0.01033 -0.02143 0.08666 0.00016 0.16574 26 4YY 0.13882 -0.02666 0.00728 0.00002 0.00392 27 4ZZ -0.00915 -0.06599 -0.04477 -0.00006 -0.01270 28 4XY 0.02519 -0.12465 -0.01925 -0.00001 -0.06676 29 4XZ 0.00001 0.00002 0.00000 0.00122 0.00002 30 4YZ 0.00001 -0.00002 0.00001 -0.01302 0.00000 31 3 C 1S 0.00000 -0.01073 -0.00970 0.00000 0.00000 32 2S 0.00001 0.06357 -1.22286 0.00003 0.00000 33 2PX -0.00001 -0.03032 0.48363 0.00000 0.00001 34 2PY -0.06800 0.00000 0.00002 -0.00027 -0.15604 35 2PZ 0.00012 0.00021 -0.00014 0.00000 0.00000 36 3S -0.00002 -0.31110 3.10386 -0.00010 0.00001 37 3PX 0.00002 -0.12235 -0.38216 -0.00007 -0.00002 38 3PY 0.15351 -0.00001 0.00000 0.00085 0.57003 39 3PZ -0.00018 -0.00032 0.00011 0.00000 0.00004 40 4XX 0.00000 0.04065 -0.05973 0.00001 0.00000 41 4YY 0.00000 -0.03831 -0.08388 0.00000 0.00000 42 4ZZ 0.00000 -0.03567 0.02130 -0.00001 0.00000 43 4XY -0.02163 0.00000 0.00000 0.00000 0.01750 44 4XZ 0.00003 -0.00001 0.00004 0.00000 0.00001 45 4YZ -0.00002 0.00000 0.00000 0.12604 -0.00010 46 4 H 1S 0.00010 -0.07120 0.36392 0.00000 0.00001 47 2S -0.00019 0.09706 -1.19880 -0.00001 0.00001 48 5 H 1S -0.00014 -0.07131 0.36385 0.00000 -0.00002 49 2S 0.00024 0.09758 -1.19869 -0.00003 -0.00002 50 6 O 1S -0.00748 -0.01254 0.00133 -0.00001 -0.00910 51 2S -0.06973 -0.01049 -0.26348 0.00041 0.14661 52 2PX -0.03811 0.00191 0.13670 -0.00030 -0.17006 53 2PY 0.02331 0.10579 -0.28813 0.00023 0.05770 54 2PZ -0.00003 0.00007 -0.00003 -0.66268 0.00041 55 3S 0.76355 0.14980 0.20614 -0.00058 0.02258 56 3PX 0.20847 -0.03781 -0.01927 0.00070 0.50875 57 3PY -0.31725 -0.39765 0.46743 -0.00050 -0.22961 58 3PZ 0.00009 -0.00003 -0.00002 0.85102 -0.00052 59 4XX -0.02060 -0.05652 -0.11154 0.00015 0.07890 60 4YY 0.02620 0.05000 -0.08486 0.00010 -0.01576 61 4ZZ -0.04565 -0.01020 -0.08545 0.00015 0.05917 62 4XY -0.06367 -0.01449 -0.06621 0.00001 0.05517 63 4XZ 0.00000 -0.00002 0.00002 -0.05575 0.00003 64 4YZ -0.00001 0.00000 0.00000 0.00570 0.00002 65 7 O 1S 0.00748 -0.01255 0.00133 0.00000 0.00910 66 2S 0.06972 -0.01049 -0.26348 -0.00049 -0.14661 67 2PX 0.03812 0.00192 0.13667 0.00038 0.17006 68 2PY 0.02332 -0.10579 0.28814 0.00027 0.05770 69 2PZ -0.00004 0.00006 -0.00008 0.66266 -0.00040 70 3S -0.76352 0.14981 0.20614 0.00076 -0.02259 71 3PX -0.20845 -0.03783 -0.01923 -0.00084 -0.50874 72 3PY -0.31727 0.39766 -0.46743 -0.00054 -0.22964 73 3PZ 0.00002 -0.00002 0.00003 -0.85100 0.00051 74 4XX 0.02061 -0.05652 -0.11155 -0.00018 -0.07890 75 4YY -0.02621 0.05000 -0.08485 -0.00011 0.01576 76 4ZZ 0.04564 -0.01020 -0.08545 -0.00018 -0.05917 77 4XY -0.06367 0.01449 0.06621 0.00002 0.05516 78 4XZ -0.00002 -0.00002 0.00001 0.05575 -0.00004 79 4YZ 0.00000 0.00000 0.00000 0.00570 0.00002 80 8 H 1S 0.21507 0.40003 0.11102 -0.00030 -0.59509 81 2S -2.37029 -1.77531 -0.29619 -0.00032 -0.73162 82 9 H 1S -0.21506 0.40002 0.11101 0.00035 0.59510 83 2S 2.37031 -1.77533 -0.29616 0.00034 0.73161 46 47 48 49 50 V V V V V Eigenvalues -- 1.02683 1.05114 1.06931 1.14509 1.20203 1 1 C 1S 0.00731 -0.02633 0.00001 -0.00198 0.01335 2 2S 0.80083 -0.86560 0.00034 0.11432 0.27820 3 2PX 0.22390 0.04983 -0.00005 0.08119 0.08842 4 2PY -0.26275 -0.00737 -0.00001 0.07369 -0.13970 5 2PZ 0.00002 -0.00002 0.01092 0.00000 0.00001 6 3S -4.17659 4.05091 -0.00117 -1.05468 -0.70034 7 3PX 0.09569 -1.93145 0.00001 0.27439 0.78415 8 3PY 2.22655 -1.75435 -0.00006 -0.64918 0.41667 9 3PZ 0.00031 -0.00023 0.12959 0.00005 0.00007 10 4XX -0.01520 -0.06116 0.00000 0.01494 -0.04489 11 4YY -0.03831 0.01902 0.00002 0.02218 0.08697 12 4ZZ 0.06644 -0.02397 -0.00001 -0.05761 -0.07141 13 4XY -0.00246 0.03056 0.00006 0.14126 0.02933 14 4XZ -0.00001 -0.00003 0.08496 -0.00005 -0.00007 15 4YZ 0.00003 0.00002 -0.12559 0.00012 -0.00008 16 2 C 1S -0.00731 0.02633 0.00001 -0.00198 0.01334 17 2S -0.80083 0.86560 0.00015 0.11430 0.27820 18 2PX -0.22388 -0.04982 -0.00013 0.08119 0.08841 19 2PY -0.26277 -0.00737 -0.00010 -0.07369 0.13970 20 2PZ -0.00001 0.00001 0.01092 0.00000 0.00000 21 3S 4.17660 -4.05090 -0.00015 -1.05457 -0.70038 22 3PX -0.09586 1.93158 0.00034 0.27431 0.78415 23 3PY 2.22655 -1.75423 0.00061 0.64928 -0.41661 24 3PZ -0.00029 0.00014 0.12960 -0.00002 0.00012 25 4XX 0.01521 0.06116 0.00002 0.01496 -0.04489 26 4YY 0.03831 -0.01902 0.00002 0.02216 0.08697 27 4ZZ -0.06645 0.02397 -0.00003 -0.05761 -0.07141 28 4XY -0.00246 0.03057 -0.00005 -0.14126 -0.02934 29 4XZ -0.00001 0.00000 0.08495 -0.00005 -0.00003 30 4YZ -0.00001 -0.00002 0.12560 -0.00011 0.00009 31 3 C 1S 0.00000 0.00000 0.00003 0.02651 -0.09372 32 2S -0.00001 0.00001 0.00052 0.47516 -1.52978 33 2PX 0.00001 0.00000 0.00003 -0.09249 -0.14570 34 2PY -0.22822 -0.05841 -0.00004 -0.00001 -0.00001 35 2PZ 0.00002 0.00003 -0.13679 0.00003 -0.00008 36 3S 0.00001 -0.00003 -0.00050 -0.49895 3.79986 37 3PX -0.00004 0.00001 0.00050 0.15256 0.22246 38 3PY 0.89270 -0.35702 0.00022 0.00003 0.00002 39 3PZ -0.00017 -0.00016 1.13103 -0.00072 0.00054 40 4XX 0.00000 0.00001 0.00017 0.33492 -0.06080 41 4YY 0.00000 -0.00001 0.00014 -0.03303 -0.05813 42 4ZZ 0.00000 0.00000 -0.00014 -0.13321 -0.06027 43 4XY -0.05341 -0.10070 -0.00001 0.00002 0.00000 44 4XZ -0.00002 -0.00001 0.15497 -0.00027 0.00002 45 4YZ -0.00012 0.00011 0.00001 0.00000 -0.00005 46 4 H 1S -0.00003 -0.00003 0.24158 -0.07936 -0.34145 47 2S -0.00004 -0.00005 0.24812 0.31154 -0.61874 48 5 H 1S 0.00002 0.00003 -0.24158 -0.07902 -0.34166 49 2S 0.00003 0.00007 -0.24760 0.31177 -0.61923 50 6 O 1S 0.00751 0.00513 0.00000 -0.02782 -0.01075 51 2S 0.49515 0.08702 -0.00012 -0.45082 -0.23008 52 2PX -0.21265 0.10764 -0.00022 -0.37802 -0.30025 53 2PY 0.32588 0.38793 -0.00016 -0.28548 0.24012 54 2PZ 0.00034 0.00005 0.57433 -0.00025 0.00004 55 3S -0.90691 -1.01137 0.00038 1.35283 0.30808 56 3PX 0.57302 -0.64422 0.00045 0.92455 1.01830 57 3PY -0.63080 -0.38979 0.00026 0.43487 -0.33973 58 3PZ -0.00045 -0.00010 -0.95307 0.00052 -0.00015 59 4XX 0.20899 -0.03943 -0.00002 -0.25762 -0.06759 60 4YY 0.12960 -0.05585 -0.00003 0.03562 -0.14580 61 4ZZ 0.13141 0.16841 -0.00007 -0.20416 0.04442 62 4XY -0.00222 0.02640 0.00000 -0.02862 -0.00205 63 4XZ 0.00006 -0.00002 -0.09345 0.00008 0.00003 64 4YZ 0.00003 -0.00001 -0.10074 0.00006 0.00003 65 7 O 1S -0.00751 -0.00513 -0.00001 -0.02782 -0.01075 66 2S -0.49514 -0.08703 -0.00031 -0.45084 -0.23009 67 2PX 0.21264 -0.10768 -0.00012 -0.37802 -0.30024 68 2PY 0.32589 0.38793 0.00034 0.28545 -0.24014 69 2PZ -0.00058 -0.00012 0.57435 -0.00027 0.00012 70 3S 0.90689 1.01139 0.00093 1.35287 0.30811 71 3PX -0.57300 0.64425 0.00025 0.92455 1.01829 72 3PY -0.63083 -0.38975 -0.00053 -0.43480 0.33980 73 3PZ 0.00081 0.00022 -0.95310 0.00054 -0.00030 74 4XX -0.20899 0.03943 -0.00010 -0.25763 -0.06759 75 4YY -0.12960 0.05585 -0.00006 0.03562 -0.14580 76 4ZZ -0.13141 -0.16841 -0.00015 -0.20416 0.04442 77 4XY -0.00223 0.02639 0.00001 0.02860 0.00205 78 4XZ -0.00004 0.00004 -0.09346 0.00008 -0.00002 79 4YZ 0.00000 -0.00002 0.10074 -0.00006 0.00000 80 8 H 1S -0.11783 0.47079 0.00014 0.07215 -0.22658 81 2S -0.00633 0.36641 0.00013 0.20771 -0.24548 82 9 H 1S 0.11783 -0.47080 0.00006 0.07216 -0.22658 83 2S 0.00633 -0.36642 0.00006 0.20773 -0.24546 51 52 53 54 55 V V V V V Eigenvalues -- 1.36136 1.39301 1.41131 1.45095 1.53333 1 1 C 1S 0.01916 0.00009 0.00000 0.00001 0.00274 2 2S 0.09838 0.00053 -0.00005 0.00020 -0.16863 3 2PX -0.07337 -0.00034 0.00009 0.00004 -0.05874 4 2PY 0.06051 0.00028 0.00003 -0.00009 0.15427 5 2PZ -0.00014 0.04034 0.01331 0.18161 0.00010 6 3S -0.71562 -0.00357 -0.00035 -0.00032 -0.79262 7 3PX -0.20512 -0.00060 0.00003 0.00054 -0.35650 8 3PY 2.04052 0.00890 -0.00018 0.00063 -1.19264 9 3PZ -0.00110 0.21104 -0.06815 -0.04313 -0.00007 10 4XX 0.10988 0.00041 -0.00012 0.00001 -0.20104 11 4YY -0.03201 -0.00015 0.00000 -0.00002 0.06257 12 4ZZ -0.01758 -0.00003 0.00011 0.00002 0.07838 13 4XY -0.09762 -0.00036 0.00008 -0.00002 -0.10300 14 4XZ -0.00074 0.20757 0.40142 0.29297 0.00009 15 4YZ 0.00019 -0.04805 -0.22249 0.54599 0.00030 16 2 C 1S -0.01916 -0.00008 0.00000 0.00000 0.00274 17 2S -0.09838 -0.00047 -0.00004 0.00012 -0.16865 18 2PX 0.07336 0.00037 0.00008 0.00003 -0.05873 19 2PY 0.06051 0.00031 -0.00001 0.00010 -0.15426 20 2PZ 0.00015 -0.04034 0.01331 0.18162 0.00006 21 3S 0.71560 0.00338 -0.00028 0.00034 -0.79249 22 3PX 0.20498 0.00078 0.00006 0.00021 -0.35658 23 3PY 2.04056 0.00882 0.00025 -0.00044 1.19273 24 3PZ 0.00114 -0.21103 -0.06816 -0.04314 -0.00003 25 4XX -0.10987 -0.00043 -0.00010 0.00002 -0.20106 26 4YY 0.03200 0.00016 -0.00001 0.00002 0.06258 27 4ZZ 0.01758 0.00002 0.00010 -0.00002 0.07838 28 4XY -0.09764 -0.00037 -0.00009 0.00002 0.10297 29 4XZ 0.00075 -0.20760 0.40139 0.29301 -0.00001 30 4YZ 0.00016 -0.04807 0.22251 -0.54598 -0.00031 31 3 C 1S 0.00000 -0.00001 0.00001 0.00002 -0.03567 32 2S 0.00002 -0.00011 -0.00002 0.00028 -0.48761 33 2PX 0.00001 -0.00002 -0.00006 -0.00020 0.27922 34 2PY -0.18910 -0.00073 -0.00002 -0.00001 0.00000 35 2PZ 0.00000 0.00000 -0.02553 -0.14786 -0.00008 36 3S -0.00004 0.00021 -0.00027 -0.00196 3.05234 37 3PX 0.00005 -0.00002 0.00003 -0.00020 0.39520 38 3PY -1.07713 -0.00427 -0.00011 0.00006 0.00001 39 3PZ 0.00009 0.00000 -0.15992 0.76001 -0.00048 40 4XX 0.00002 -0.00001 -0.00022 -0.00005 -0.27455 41 4YY -0.00002 0.00002 0.00012 -0.00010 0.37254 42 4ZZ 0.00000 -0.00003 0.00008 0.00010 -0.04178 43 4XY -0.17853 -0.00055 -0.00002 0.00000 -0.00003 44 4XZ 0.00001 -0.00001 -0.13917 0.04588 0.00002 45 4YZ -0.00233 0.58668 0.00001 0.00001 -0.00004 46 4 H 1S 0.00002 -0.00004 -0.04170 0.07573 -0.16226 47 2S 0.00002 -0.00005 0.05827 0.34992 -0.38658 48 5 H 1S -0.00001 -0.00004 0.04184 -0.07552 -0.16216 49 2S -0.00001 -0.00004 -0.05814 -0.34955 -0.38641 50 6 O 1S 0.01081 0.00005 -0.00002 -0.00005 0.04377 51 2S 0.33430 0.00149 -0.00026 -0.00066 0.46678 52 2PX 0.54306 0.00212 -0.00002 0.00004 -0.18232 53 2PY 0.05943 0.00020 0.00001 0.00017 -0.22653 54 2PZ -0.00055 0.11382 -0.11405 0.07334 -0.00004 55 3S -0.65814 -0.00289 0.00071 0.00208 -1.57666 56 3PX -1.69034 -0.00676 0.00013 -0.00021 0.88456 57 3PY -0.39476 -0.00158 -0.00010 -0.00086 1.07005 58 3PZ 0.00120 -0.25094 0.35151 -0.21810 0.00001 59 4XX 0.23246 0.00100 0.00000 -0.00028 0.29993 60 4YY 0.01207 0.00004 -0.00009 -0.00020 -0.04111 61 4ZZ 0.00050 0.00004 -0.00014 -0.00009 0.15806 62 4XY -0.08550 -0.00049 -0.00001 -0.00010 0.24209 63 4XZ 0.00139 -0.35523 -0.30758 -0.02990 -0.00004 64 4YZ 0.00084 -0.20213 0.24184 0.06742 0.00008 65 7 O 1S -0.01081 -0.00006 -0.00001 -0.00004 0.04377 66 2S -0.33430 -0.00164 -0.00015 -0.00051 0.46679 67 2PX -0.54305 -0.00216 -0.00006 0.00008 -0.18234 68 2PY 0.05940 0.00015 0.00002 -0.00015 0.22652 69 2PZ 0.00059 -0.11382 -0.11405 0.07334 -0.00002 70 3S 0.65818 0.00326 0.00040 0.00161 -1.57668 71 3PX 1.69037 0.00695 0.00028 -0.00042 0.88468 72 3PY -0.39464 -0.00142 -0.00002 0.00077 -1.07002 73 3PZ -0.00133 0.25092 0.35152 -0.21809 -0.00006 74 4XX -0.23245 -0.00103 0.00001 -0.00021 0.29995 75 4YY -0.01208 -0.00012 -0.00002 -0.00016 -0.04113 76 4ZZ -0.00051 -0.00005 -0.00011 -0.00007 0.15806 77 4XY -0.08552 -0.00049 0.00000 0.00009 -0.24206 78 4XZ -0.00137 0.35526 -0.30754 -0.02989 0.00003 79 4YZ 0.00086 -0.20208 -0.24187 -0.06744 0.00003 80 8 H 1S -0.32023 -0.00140 0.00003 -0.00024 0.52781 81 2S -0.47933 -0.00215 0.00011 -0.00026 0.49442 82 9 H 1S 0.32022 0.00135 0.00003 -0.00022 0.52782 83 2S 0.47934 0.00210 0.00011 -0.00020 0.49445 56 57 58 59 60 V V V V V Eigenvalues -- 1.57863 1.67363 1.71423 1.86912 1.90650 1 1 C 1S -0.00001 -0.03728 -0.00766 0.00521 0.01595 2 2S -0.00018 -0.65288 -0.02149 0.15401 0.41944 3 2PX 0.00004 -0.01812 -0.07557 0.18986 -0.24106 4 2PY -0.00005 0.06311 0.03150 -0.05378 0.01826 5 2PZ 0.10615 -0.00002 0.00007 0.00002 0.00001 6 3S 0.00170 5.22701 0.71963 -0.20681 -0.15083 7 3PX -0.00063 -2.62228 -0.14290 0.19430 0.39742 8 3PY -0.00120 -2.79124 0.36267 0.13285 0.21841 9 3PZ -0.13181 -0.00032 -0.00013 0.00006 -0.00003 10 4XX -0.00012 0.00124 0.14994 0.09919 -0.41669 11 4YY 0.00002 0.01761 0.03490 -0.13918 0.06576 12 4ZZ 0.00012 0.07061 -0.22352 0.10389 0.36790 13 4XY 0.00005 0.08054 -0.04400 0.57235 0.10536 14 4XZ 0.38780 -0.00003 0.00026 -0.00007 0.00003 15 4YZ 0.02634 -0.00001 0.00012 0.00012 0.00002 16 2 C 1S 0.00001 0.03728 -0.00766 0.00521 0.01594 17 2S 0.00024 0.65288 -0.02150 0.15398 0.41922 18 2PX -0.00002 0.01812 -0.07557 0.18987 -0.24094 19 2PY 0.00000 0.06311 -0.03150 0.05376 -0.01810 20 2PZ -0.10615 0.00003 0.00006 0.00002 0.00001 21 3S -0.00153 -5.22700 0.71969 -0.20691 -0.14902 22 3PX 0.00076 2.62249 -0.14290 0.19431 0.39668 23 3PY -0.00153 -2.79107 -0.36267 -0.13293 -0.21684 24 3PZ 0.13181 0.00017 -0.00011 0.00003 -0.00004 25 4XX 0.00014 -0.00126 0.14993 0.09929 -0.41668 26 4YY -0.00003 -0.01760 0.03491 -0.13927 0.06576 27 4ZZ -0.00011 -0.07060 -0.22352 0.10388 0.36787 28 4XY 0.00000 0.08054 0.04401 -0.57235 -0.10525 29 4XZ -0.38779 0.00010 0.00022 -0.00005 0.00004 30 4YZ 0.02630 -0.00005 -0.00014 -0.00015 -0.00005 31 3 C 1S 0.00000 0.00000 -0.05998 -0.01280 -0.06221 32 2S 0.00003 -0.00001 -0.88346 -0.22158 -0.52011 33 2PX -0.00003 -0.00001 0.00113 0.03782 0.02544 34 2PY 0.00009 0.33063 0.00000 -0.00001 -0.00017 35 2PZ 0.00000 0.00000 -0.00001 -0.00003 -0.00003 36 3S -0.00031 0.00004 3.16785 0.83206 2.13975 37 3PX -0.00004 -0.00002 1.08833 0.06110 0.60818 38 3PY 0.00001 0.61878 0.00005 0.00000 0.00022 39 3PZ 0.00001 -0.00008 -0.00021 -0.00109 0.00045 40 4XX 0.00003 -0.00001 0.27747 -0.42780 0.28200 41 4YY -0.00006 0.00001 0.03414 0.41232 -0.39985 42 4ZZ 0.00002 0.00000 -0.29702 -0.00065 0.14812 43 4XY -0.00013 0.07953 0.00001 -0.00002 0.00042 44 4XZ 0.00001 -0.00001 -0.00011 0.00036 -0.00017 45 4YZ -0.26048 -0.00025 0.00001 -0.00002 -0.00001 46 4 H 1S 0.00002 -0.00001 -0.15336 -0.00935 -0.31953 47 2S 0.00004 -0.00003 -0.23827 -0.11428 -0.13162 48 5 H 1S 0.00002 0.00001 -0.15334 -0.00863 -0.31994 49 2S 0.00003 0.00001 -0.23839 -0.11359 -0.13200 50 6 O 1S 0.00000 0.07366 0.06275 -0.01139 0.00150 51 2S -0.00004 1.15897 0.82216 0.13172 0.57614 52 2PX -0.00007 -0.02934 0.00317 0.09474 0.15820 53 2PY -0.00003 -0.20345 -0.00998 -0.03467 -0.14765 54 2PZ 0.02017 0.00003 0.00001 -0.00009 0.00010 55 3S -0.00008 -3.82174 -2.80843 -0.10863 -1.17435 56 3PX 0.00005 -0.35334 -0.06198 0.31331 0.00734 57 3PY 0.00011 1.09403 0.72535 0.08783 0.40044 58 3PZ 0.12908 -0.00024 -0.00017 0.00028 -0.00023 59 4XX 0.00005 0.27326 0.33470 0.01540 -0.13147 60 4YY 0.00006 0.57704 0.47423 0.07554 0.20486 61 4ZZ -0.00014 -0.00867 -0.23937 -0.07393 0.20177 62 4XY -0.00002 -0.04413 -0.07547 0.09149 -0.05366 63 4XZ -0.22640 0.00002 -0.00001 -0.00020 0.00003 64 4YZ 0.43820 -0.00015 -0.00007 -0.00040 0.00010 65 7 O 1S -0.00001 -0.07366 0.06275 -0.01139 0.00148 66 2S -0.00006 -1.15896 0.82217 0.13172 0.57645 67 2PX 0.00012 0.02936 0.00317 0.09472 0.15791 68 2PY -0.00008 -0.20344 0.00998 0.03466 0.14808 69 2PZ -0.02017 -0.00003 0.00001 -0.00009 0.00011 70 3S 0.00046 3.82170 -2.80847 -0.10864 -1.17469 71 3PX -0.00024 0.35327 -0.06195 0.31334 0.00762 72 3PY 0.00038 1.09403 -0.72535 -0.08778 -0.40106 73 3PZ -0.12908 0.00024 -0.00016 0.00027 -0.00025 74 4XX -0.00011 -0.27325 0.33470 0.01539 -0.13112 75 4YY -0.00003 -0.57704 0.47424 0.07556 0.20434 76 4ZZ 0.00007 0.00867 -0.23937 -0.07393 0.20193 77 4XY 0.00006 -0.04411 0.07545 -0.09145 0.05362 78 4XZ 0.22637 -0.00006 0.00001 -0.00022 0.00006 79 4YZ 0.43821 -0.00016 0.00002 0.00037 -0.00016 80 8 H 1S 0.00011 0.23640 -0.15605 -0.42349 -0.03814 81 2S 0.00038 1.02369 -0.18876 0.07199 -0.18844 82 9 H 1S -0.00028 -0.23641 -0.15605 -0.42352 -0.03783 83 2S -0.00051 -1.02370 -0.18876 0.07197 -0.18800 61 62 63 64 65 V V V V V Eigenvalues -- 1.90920 1.93915 1.99406 2.03642 2.17800 1 1 C 1S 0.00681 -0.01687 -0.00001 0.00867 0.04688 2 2S 0.15417 -0.00269 -0.00003 0.13067 0.39899 3 2PX -0.08593 -0.03710 0.00016 -0.06580 -0.09353 4 2PY 0.14255 -0.29916 0.00021 -0.20039 -0.29709 5 2PZ 0.00000 0.00002 0.02630 0.00002 0.00017 6 3S -1.34944 1.92508 -0.00022 -0.03484 -0.56998 7 3PX 0.54893 -0.84724 0.00024 -0.11206 0.43028 8 3PY 1.17620 -1.46765 0.00019 0.15060 0.37526 9 3PZ 0.00001 -0.00008 0.03510 -0.00001 0.00031 10 4XX 0.00953 -0.18187 -0.00007 0.36982 0.04535 11 4YY -0.01146 0.18065 0.00026 -0.41680 -0.40194 12 4ZZ 0.01707 0.06042 -0.00030 0.15424 0.53493 13 4XY 0.11600 -0.21028 0.00047 -0.13273 -0.12655 14 4XZ 0.00009 0.00002 -0.15326 0.00001 -0.00102 15 4YZ 0.00001 -0.00019 0.01195 -0.00007 0.00039 16 2 C 1S -0.00683 0.01687 -0.00001 0.00867 0.04715 17 2S -0.15471 0.00268 -0.00003 0.13069 0.40301 18 2PX 0.08623 0.03711 0.00014 -0.06582 -0.09518 19 2PY 0.14258 -0.29916 -0.00012 0.20040 0.29686 20 2PZ -0.00001 -0.00002 0.02630 0.00002 0.00016 21 3S 1.34961 -1.92504 0.00040 -0.03485 -0.58752 22 3PX -0.54953 0.84732 -0.00004 -0.11202 0.43801 23 3PY 1.17646 -1.46760 0.00024 -0.15060 -0.38431 24 3PZ 0.00004 0.00002 0.03509 -0.00002 0.00026 25 4XX -0.00901 0.18189 -0.00015 0.36979 0.04222 26 4YY 0.01139 -0.18067 0.00032 -0.41677 -0.40202 27 4ZZ -0.01755 -0.06043 -0.00026 0.15425 0.53852 28 4XY 0.11613 -0.21019 -0.00039 0.13279 0.12607 29 4XZ -0.00009 -0.00004 -0.15326 -0.00001 -0.00100 30 4YZ 0.00003 -0.00023 -0.01198 -0.00002 -0.00051 31 3 C 1S 0.00004 0.00000 0.00005 -0.05770 -0.02077 32 2S 0.00033 0.00001 0.00011 0.04643 -0.57022 33 2PX 0.00000 0.00001 -0.00015 0.25310 -0.04980 34 2PY -0.27573 -0.20859 0.00004 0.00001 -0.00013 35 2PZ 0.00000 0.00002 0.09590 0.00003 0.00002 36 3S -0.00135 -0.00002 -0.00162 1.64333 1.21273 37 3PX -0.00040 -0.00001 0.00023 -0.01585 0.76872 38 3PY 0.28632 0.10475 0.00015 0.00001 0.00018 39 3PZ 0.00004 0.00024 1.55170 0.00103 -0.00024 40 4XX -0.00022 -0.00001 -0.00044 -0.31240 0.36512 41 4YY 0.00030 0.00000 0.00041 -0.18088 0.36639 42 4ZZ -0.00010 0.00001 -0.00003 0.51954 -0.68597 43 4XY 0.60430 0.42795 -0.00008 -0.00001 0.00027 44 4XZ -0.00001 -0.00011 -0.58837 -0.00029 -0.00160 45 4YZ -0.00010 -0.00030 -0.00004 -0.00006 -0.00007 46 4 H 1S 0.00021 0.00010 0.67948 -0.41564 0.22161 47 2S 0.00011 0.00007 0.41199 -0.12613 -0.09818 48 5 H 1S 0.00021 -0.00011 -0.67875 -0.41678 0.22063 49 2S 0.00005 -0.00007 -0.41182 -0.12658 -0.09779 50 6 O 1S 0.02334 0.01825 -0.00003 0.02402 0.02431 51 2S -0.24166 0.08866 -0.00030 0.38042 -0.19329 52 2PX 0.21765 0.12106 0.00029 -0.27846 0.02011 53 2PY 0.32910 -0.04731 0.00009 -0.09972 0.11822 54 2PZ -0.00003 -0.00003 0.18659 0.00014 0.00004 55 3S 0.24702 -0.62220 0.00110 -1.11568 0.00509 56 3PX -0.20990 -0.25211 -0.00038 0.44077 0.28531 57 3PY -0.48412 0.35694 -0.00052 0.47268 0.01306 58 3PZ 0.00001 -0.00002 -0.56872 -0.00046 -0.00027 59 4XX -0.26619 0.37488 0.00002 0.01242 0.04343 60 4YY 0.40946 -0.20448 0.00010 0.06749 0.01651 61 4ZZ -0.13929 -0.10534 -0.00032 0.10665 -0.00448 62 4XY -0.00991 0.41646 0.00026 -0.19698 0.02378 63 4XZ -0.00001 -0.00010 0.19627 0.00021 -0.00151 64 4YZ 0.00004 -0.00015 0.48503 0.00035 -0.00027 65 7 O 1S -0.02334 -0.01825 -0.00003 0.02402 0.02413 66 2S 0.24092 -0.08866 -0.00030 0.38042 -0.19204 67 2PX -0.21788 -0.12107 0.00035 -0.27846 0.02158 68 2PY 0.32889 -0.04732 -0.00007 0.09970 -0.11729 69 2PZ 0.00003 0.00009 0.18659 0.00016 0.00004 70 3S -0.24552 0.62217 0.00108 -1.11566 0.00851 71 3PX 0.20994 0.25206 -0.00058 0.44080 0.28509 72 3PY -0.48360 0.35696 0.00042 -0.47266 -0.01292 73 3PZ -0.00003 -0.00016 -0.56874 -0.00051 -0.00029 74 4XX 0.26635 -0.37493 0.00014 0.01239 0.04157 75 4YY -0.40973 0.20453 0.00000 0.06750 0.01631 76 4ZZ 0.13904 0.10535 -0.00035 0.10666 -0.00247 77 4XY -0.00992 0.41642 -0.00040 0.19696 -0.02406 78 4XZ 0.00000 0.00017 0.19633 0.00029 -0.00148 79 4YZ 0.00005 -0.00031 -0.48504 -0.00045 0.00025 80 8 H 1S -0.23986 0.36767 -0.00047 0.15972 0.22711 81 2S -0.33370 0.43507 0.00006 -0.07322 -0.26768 82 9 H 1S 0.23992 -0.36763 -0.00036 0.15974 0.22722 83 2S 0.33395 -0.43509 0.00018 -0.07322 -0.27081 66 67 68 69 70 V V V V V Eigenvalues -- 2.17853 2.18713 2.21496 2.34548 2.38414 1 1 C 1S -0.04249 -0.00031 0.00013 -0.00001 0.00002 2 2S -0.62549 -0.00427 0.00106 -0.00011 0.00007 3 2PX 0.25286 0.00164 -0.00016 0.00002 0.00004 4 2PY -0.03467 -0.00047 -0.00077 -0.00007 -0.00013 5 2PZ 0.00046 -0.06699 -0.06574 0.09280 0.04328 6 3S 2.73047 0.02074 -0.00212 0.00095 -0.00020 7 3PX -1.19822 -0.00909 0.00136 -0.00043 0.00024 8 3PY -1.41514 -0.01091 0.00112 -0.00050 0.00007 9 3PZ 0.00066 -0.13819 -0.10786 0.39125 0.09884 10 4XX 0.48333 0.00320 -0.00010 0.00016 -0.00006 11 4YY 0.01628 0.00022 -0.00101 0.00011 -0.00004 12 4ZZ -0.55978 -0.00372 0.00159 -0.00024 0.00013 13 4XY -0.07937 -0.00081 -0.00007 -0.00001 -0.00002 14 4XZ 0.00053 -0.02159 0.39754 -0.50176 -0.31268 15 4YZ -0.00347 0.52106 -0.17665 -0.47365 0.05731 16 2 C 1S 0.04219 0.00031 0.00011 0.00001 0.00002 17 2S 0.62291 0.00439 0.00078 0.00015 0.00011 18 2PX -0.25223 -0.00170 -0.00003 -0.00005 0.00001 19 2PY -0.03660 -0.00042 0.00078 -0.00006 0.00011 20 2PZ -0.00049 0.06699 -0.06575 -0.09279 0.04329 21 3S -2.72675 -0.02082 -0.00104 -0.00093 -0.00037 22 3PX 1.19555 0.00914 0.00086 0.00045 0.00032 23 3PY -1.41262 -0.01099 -0.00055 -0.00054 -0.00019 24 3PZ -0.00079 0.13818 -0.10786 -0.39124 0.09889 25 4XX -0.48363 -0.00314 0.00018 -0.00013 -0.00008 26 4YY -0.01369 -0.00038 -0.00104 -0.00010 -0.00007 27 4ZZ 0.55634 0.00385 0.00130 0.00019 0.00017 28 4XY -0.08024 -0.00078 0.00009 -0.00002 0.00002 29 4XZ -0.00026 0.02158 0.39751 0.50177 -0.31274 30 4YZ -0.00339 0.52107 0.17664 -0.47362 -0.05728 31 3 C 1S 0.00007 -0.00002 -0.00003 0.00000 -0.00001 32 2S 0.00183 -0.00008 -0.00139 0.00001 -0.00001 33 2PX 0.00016 0.00003 -0.00021 0.00000 -0.00002 34 2PY -0.03946 -0.00017 0.00001 -0.00007 -0.00002 35 2PZ 0.00001 0.00000 -0.00516 0.00000 -0.04334 36 3S -0.00392 0.00054 0.00236 0.00003 0.00008 37 3PX -0.00248 0.00010 0.00170 -0.00001 -0.00006 38 3PY 0.05031 0.00048 -0.00001 -0.00008 -0.00003 39 3PZ 0.00000 0.00005 0.20960 0.00001 0.14568 40 4XX -0.00118 -0.00003 0.00103 -0.00001 0.00023 41 4YY -0.00117 0.00003 0.00097 -0.00002 0.00011 42 4ZZ 0.00221 0.00000 -0.00185 0.00002 -0.00034 43 4XY 0.08498 0.00092 -0.00002 0.00000 0.00001 44 4XZ 0.00009 -0.00002 0.43963 0.00004 0.84011 45 4YZ -0.00485 0.70745 -0.00001 0.34002 0.00001 46 4 H 1S -0.00074 -0.00006 -0.12655 -0.00005 -0.35223 47 2S 0.00033 -0.00002 0.14130 0.00002 0.19946 48 5 H 1S -0.00068 -0.00010 0.12771 -0.00001 0.35212 49 2S 0.00030 -0.00005 -0.14174 -0.00001 -0.19946 50 6 O 1S 0.02777 0.00021 0.00004 0.00000 -0.00002 51 2S -0.19230 -0.00085 -0.00062 -0.00002 -0.00014 52 2PX -0.22623 -0.00152 0.00014 -0.00003 -0.00002 53 2PY 0.14314 0.00088 0.00025 0.00002 -0.00001 54 2PZ -0.00038 0.04588 -0.01325 0.08619 0.06859 55 3S -0.53291 -0.00512 0.00078 -0.00012 0.00060 56 3PX 0.03573 0.00004 0.00066 -0.00010 0.00027 57 3PY 0.01994 0.00068 -0.00014 -0.00005 -0.00020 58 3PZ 0.00124 -0.17184 0.06871 -0.32619 -0.28454 59 4XX 0.28829 0.00213 0.00009 0.00015 0.00010 60 4YY 0.02937 0.00032 -0.00001 0.00016 0.00015 61 4ZZ -0.31170 -0.00222 -0.00002 -0.00031 -0.00035 62 4XY -0.04454 -0.00012 0.00034 0.00005 -0.00011 63 4XZ -0.00154 0.26467 0.63799 -0.20199 -0.17566 64 4YZ -0.00249 0.35059 0.12048 0.42677 0.51307 65 7 O 1S -0.02793 -0.00020 0.00005 0.00000 -0.00002 66 2S 0.19354 0.00104 -0.00074 0.00006 -0.00009 67 2PX 0.22611 0.00147 0.00003 0.00002 -0.00002 68 2PY 0.14392 0.00090 -0.00032 0.00003 0.00001 69 2PZ 0.00035 -0.04587 -0.01325 -0.08618 0.06860 70 3S 0.53292 0.00455 0.00061 0.00009 0.00050 71 3PX -0.03758 0.00015 0.00073 0.00010 0.00028 72 3PY 0.02004 0.00046 0.00016 -0.00005 0.00017 73 3PZ -0.00117 0.17181 0.06869 0.32616 -0.28459 74 4XX -0.28856 -0.00216 0.00029 -0.00016 0.00004 75 4YY -0.02947 -0.00024 -0.00004 -0.00014 0.00013 76 4ZZ 0.31171 0.00225 -0.00019 0.00029 -0.00026 77 4XY -0.04441 -0.00009 -0.00031 0.00007 0.00012 78 4XZ 0.00189 -0.26463 0.63801 0.20196 -0.17565 79 4YZ -0.00250 0.35054 -0.12047 0.42672 -0.51314 80 8 H 1S -0.01718 0.00016 0.00049 0.00003 0.00007 81 2S 0.48861 0.00371 -0.00068 0.00016 -0.00013 82 9 H 1S 0.01570 -0.00011 0.00047 -0.00003 0.00007 83 2S -0.48688 -0.00376 -0.00048 -0.00019 -0.00017 71 72 73 74 75 V V V V V Eigenvalues -- 2.52197 2.52890 2.67727 2.70612 2.73199 1 1 C 1S 0.00001 0.03641 0.01415 0.02738 0.10682 2 2S 0.00007 -0.27106 -0.01744 -0.17552 -0.30891 3 2PX -0.00006 0.26306 0.28221 0.31190 0.27275 4 2PY 0.00012 -0.11524 -0.35270 -0.17690 0.42567 5 2PZ -0.02494 0.00003 0.00002 0.00009 0.00006 6 3S -0.00065 -0.51277 -0.98989 -0.51611 -3.92738 7 3PX 0.00020 0.39499 0.85285 0.16824 1.20117 8 3PY 0.00041 0.05114 0.18049 -0.19228 1.79202 9 3PZ 0.02905 0.00009 0.00005 0.00004 0.00021 10 4XX 0.00019 -0.34920 -0.51735 -0.10269 0.09309 11 4YY -0.00016 0.13705 0.57636 -0.05177 -0.78864 12 4ZZ -0.00007 0.36460 0.08508 0.21180 0.82512 13 4XY 0.00000 -0.08329 0.03915 0.31822 -0.14453 14 4XZ -0.42297 -0.00011 -0.00009 -0.00017 -0.00014 15 4YZ 0.56188 -0.00003 0.00017 0.00015 -0.00004 16 2 C 1S -0.00001 0.03641 -0.01414 0.02737 -0.10683 17 2S -0.00006 -0.27108 0.01742 -0.17551 0.30894 18 2PX 0.00002 0.26307 -0.28216 0.31189 -0.27282 19 2PY 0.00009 0.11528 -0.35270 0.17698 0.42563 20 2PZ 0.02493 0.00002 -0.00002 0.00008 -0.00003 21 3S 0.00068 -0.51269 0.98984 -0.51581 3.92743 22 3PX -0.00020 0.39497 -0.85284 0.16815 -1.20132 23 3PY 0.00040 -0.05105 0.18046 0.19247 1.79193 24 3PZ -0.02905 0.00006 -0.00002 0.00002 -0.00012 25 4XX -0.00019 -0.34922 0.51733 -0.10269 -0.09306 26 4YY 0.00016 0.13709 -0.57635 -0.05171 0.78863 27 4ZZ 0.00006 0.36458 -0.08506 0.21174 -0.82514 28 4XY 0.00004 0.08326 0.03922 -0.31823 -0.14459 29 4XZ 0.42294 -0.00008 0.00006 -0.00009 0.00010 30 4YZ 0.56192 0.00002 0.00015 -0.00005 0.00002 31 3 C 1S 0.00000 0.08626 0.00000 0.01578 0.00000 32 2S -0.00001 -0.27370 0.00000 0.08620 0.00000 33 2PX 0.00000 -0.55177 0.00001 -0.02459 0.00000 34 2PY -0.00003 -0.00001 -0.60280 0.00002 -0.12459 35 2PZ 0.00000 0.00016 0.00001 0.00004 0.00000 36 3S 0.00001 -2.26051 -0.00006 -0.50910 0.00001 37 3PX 0.00001 -0.88873 0.00001 0.04039 -0.00001 38 3PY 0.00014 -0.00003 -0.67221 0.00003 0.13210 39 3PZ -0.00001 0.00045 0.00000 -0.00007 0.00004 40 4XX -0.00002 -0.45650 0.00007 0.48039 -0.00002 41 4YY 0.00005 -0.02852 -0.00008 -0.67434 0.00002 42 4ZZ -0.00002 0.66325 0.00002 0.20202 -0.00001 43 4XY 0.00007 -0.00001 -0.83717 0.00008 -0.00459 44 4XZ 0.00002 0.00018 -0.00001 -0.00014 0.00000 45 4YZ -0.33583 0.00002 0.00017 0.00002 0.00009 46 4 H 1S 0.00002 -0.03502 0.00001 -0.08022 0.00001 47 2S -0.00001 0.19500 -0.00001 0.15171 0.00001 48 5 H 1S 0.00003 -0.03529 -0.00002 -0.08028 0.00000 49 2S -0.00001 0.19495 0.00003 0.15180 -0.00002 50 6 O 1S 0.00001 -0.06301 -0.05755 -0.04568 -0.01073 51 2S 0.00001 -0.85526 -0.76043 -0.24535 -0.55460 52 2PX 0.00002 0.00526 0.03306 -0.00361 -0.07956 53 2PY 0.00003 0.08127 0.03297 -0.07731 0.06574 54 2PZ 0.01219 0.00000 -0.00001 0.00002 0.00000 55 3S -0.00008 2.75936 2.41424 1.06551 1.60903 56 3PX 0.00010 0.13962 0.11509 0.30589 0.73772 57 3PY 0.00002 -1.15641 -0.94075 -0.07295 -0.51122 58 3PZ -0.09816 0.00023 0.00032 0.00011 0.00010 59 4XX 0.00006 0.00105 0.13805 0.68749 0.28199 60 4YY -0.00005 0.35078 0.31115 -0.55016 -0.02584 61 4ZZ 0.00006 -0.68134 -0.61371 -0.36404 -0.27043 62 4XY -0.00006 -0.00994 0.09234 0.08957 -0.20451 63 4XZ -0.54684 0.00007 -0.00007 -0.00012 0.00014 64 4YZ -0.03490 -0.00036 -0.00034 -0.00007 -0.00004 65 7 O 1S -0.00001 -0.06301 0.05754 -0.04568 0.01074 66 2S 0.00001 -0.85528 0.76038 -0.24535 0.55462 67 2PX -0.00001 0.00527 -0.03306 -0.00361 0.07956 68 2PY 0.00002 -0.08127 0.03297 0.07732 0.06574 69 2PZ -0.01219 -0.00001 0.00000 0.00001 0.00000 70 3S 0.00001 2.75941 -2.41406 1.06554 -1.60912 71 3PX -0.00012 0.13954 -0.11499 0.30583 -0.73772 72 3PY 0.00003 1.15644 -0.94071 0.07299 -0.51127 73 3PZ 0.09817 0.00021 -0.00026 0.00012 -0.00008 74 4XX -0.00011 0.00106 -0.13801 0.68749 -0.28202 75 4YY 0.00011 0.35079 -0.31117 -0.55014 0.02586 76 4ZZ -0.00005 -0.68137 0.61366 -0.36407 0.27046 77 4XY -0.00003 0.00991 0.09235 -0.08949 -0.20454 78 4XZ 0.54686 0.00005 0.00009 -0.00010 -0.00009 79 4YZ -0.03487 0.00033 -0.00028 0.00008 -0.00002 80 8 H 1S -0.00006 0.13972 -0.03810 -0.01698 0.24719 81 2S -0.00010 -0.12918 -0.15470 0.09903 -0.55615 82 9 H 1S 0.00006 0.13972 0.03811 -0.01699 -0.24720 83 2S 0.00009 -0.12916 0.15471 0.09908 0.55616 76 77 78 79 80 V V V V V Eigenvalues -- 2.82459 2.87584 3.08714 3.91608 3.97631 1 1 C 1S 0.01985 -0.00155 -0.02631 0.08030 0.04160 2 2S -0.20603 0.01729 0.17940 -0.50799 -0.41694 3 2PX 0.36577 -0.21408 -0.31705 -0.02878 -0.08872 4 2PY -0.08581 0.33647 0.29439 0.01360 -0.09052 5 2PZ 0.00005 -0.00004 -0.00006 -0.00003 -0.00002 6 3S -0.71371 -0.12938 0.77926 -0.79079 2.72231 7 3PX 0.39594 -0.30960 -0.83065 0.36226 -1.78871 8 3PY -0.24571 0.22006 0.32697 -0.04562 -0.94625 9 3PZ 0.00006 -0.00009 -0.00018 0.00010 -0.00024 10 4XX -0.45737 0.41251 0.37588 0.36379 0.25664 11 4YY 0.19459 -0.50793 -0.35622 0.29150 0.32011 12 4ZZ 0.16987 0.00955 -0.14348 0.37957 0.09281 13 4XY 0.15424 0.59422 -0.81280 -0.13864 0.06811 14 4XZ -0.00006 0.00013 0.00013 0.00000 0.00003 15 4YZ -0.00001 0.00007 -0.00009 -0.00004 0.00001 16 2 C 1S 0.01985 0.00155 0.02631 0.08030 -0.04159 17 2S -0.20604 -0.01731 -0.17941 -0.50801 0.41688 18 2PX 0.36575 0.21410 0.31704 -0.02879 0.08872 19 2PY 0.08581 0.33649 0.29442 -0.01360 -0.09051 20 2PZ 0.00003 0.00005 0.00005 -0.00003 0.00001 21 3S -0.71367 0.12930 -0.77926 -0.79071 -2.72235 22 3PX 0.39588 0.30963 0.83062 0.36220 1.78879 23 3PY 0.24577 0.22010 0.32703 0.04568 -0.94614 24 3PZ 0.00003 0.00009 0.00017 0.00007 0.00016 25 4XX -0.45731 -0.41263 -0.37579 0.36379 -0.25661 26 4YY 0.19453 0.50803 0.35611 0.29153 -0.32007 27 4ZZ 0.16986 -0.00954 0.14347 0.37957 -0.09277 28 4XY -0.15437 0.59413 -0.81287 0.13864 0.06813 29 4XZ -0.00003 -0.00009 -0.00013 -0.00001 -0.00001 30 4YZ -0.00001 0.00009 -0.00006 0.00003 -0.00001 31 3 C 1S -0.09150 -0.00001 0.00000 -0.12466 0.00000 32 2S 0.24697 0.00002 0.00000 1.05797 0.00002 33 2PX 0.41048 0.00004 0.00001 -0.16777 0.00000 34 2PY 0.00004 -0.43576 -0.34239 -0.00001 0.07315 35 2PZ -0.00016 0.00001 0.00001 0.00001 0.00001 36 3S 1.95913 0.00010 -0.00002 -1.82051 0.00000 37 3PX 0.46935 0.00005 0.00002 -0.72003 -0.00002 38 3PY 0.00004 -0.53378 -0.63374 -0.00004 0.51249 39 3PZ -0.00025 -0.00002 0.00000 0.00053 -0.00004 40 4XX -0.20641 0.00002 0.00004 -0.60412 -0.00001 41 4YY 0.56963 -0.00001 -0.00005 -0.44834 -0.00001 42 4ZZ -0.50663 -0.00003 0.00001 -0.57646 -0.00001 43 4XY -0.00001 -0.49863 -0.51155 -0.00001 -0.08108 44 4XZ -0.00026 0.00001 0.00001 0.00001 0.00000 45 4YZ -0.00001 0.00035 0.00009 -0.00002 0.00009 46 4 H 1S 0.01022 0.00000 0.00000 0.22770 0.00000 47 2S -0.17364 -0.00002 0.00000 -0.02119 -0.00002 48 5 H 1S 0.01013 0.00000 0.00000 0.22763 0.00001 49 2S -0.17355 0.00001 0.00001 -0.02145 0.00001 50 6 O 1S -0.00388 -0.02919 0.01034 -0.36464 0.41027 51 2S 0.05996 -0.04055 0.14858 -0.26981 0.45121 52 2PX -0.05831 0.04758 -0.02946 -0.06191 0.05184 53 2PY -0.04595 -0.01873 0.03173 0.14027 -0.18240 54 2PZ 0.00000 0.00000 -0.00002 -0.00003 0.00005 55 3S -0.09646 0.33982 -0.66200 4.14331 -5.08018 56 3PX 1.21634 -0.54181 -1.19824 -0.02591 -0.65851 57 3PY 0.36493 -0.13705 -0.17096 -0.84675 0.86015 58 3PZ 0.00002 0.00009 0.00001 0.00014 -0.00028 59 4XX 0.27428 0.03430 -0.58301 -1.22774 1.17232 60 4YY -0.25461 -0.04682 0.44887 -1.07442 1.27463 61 4ZZ -0.00747 -0.16161 0.07671 -1.26746 1.52170 62 4XY -0.85135 0.64905 0.46634 0.14436 0.12885 63 4XZ 0.00033 0.00000 -0.00026 0.00000 -0.00001 64 4YZ 0.00003 -0.00002 -0.00010 -0.00007 0.00007 65 7 O 1S -0.00388 0.02919 -0.01034 -0.36463 -0.41027 66 2S 0.05996 0.04056 -0.14859 -0.26980 -0.45122 67 2PX -0.05831 -0.04759 0.02947 -0.06190 -0.05183 68 2PY 0.04595 -0.01873 0.03174 -0.14027 -0.18241 69 2PZ -0.00001 0.00000 0.00002 -0.00003 -0.00004 70 3S -0.09641 -0.33983 0.66202 4.14318 5.08025 71 3PX 1.21633 0.54195 1.19825 -0.02599 0.65845 72 3PY -0.36483 -0.13705 -0.17087 0.84672 0.86021 73 3PZ 0.00000 -0.00008 -0.00005 0.00011 0.00023 74 4XX 0.27418 -0.03436 0.58297 -1.22769 -1.17236 75 4YY -0.25451 0.04687 -0.44882 -1.07441 -1.27463 76 4ZZ -0.00749 0.16161 -0.07672 -1.26742 -1.52172 77 4XY 0.85133 0.64913 0.46641 -0.14438 0.12885 78 4XZ 0.00028 0.00000 0.00020 0.00001 0.00000 79 4YZ -0.00003 -0.00003 -0.00010 0.00006 0.00005 80 8 H 1S 0.03125 -0.23803 0.29873 0.04773 -0.02942 81 2S 0.00649 0.14893 -0.08797 0.00760 0.58443 82 9 H 1S 0.03122 0.23803 -0.29873 0.04773 0.02942 83 2S 0.00653 -0.14893 0.08798 0.00763 -0.58444 81 82 83 V V V Eigenvalues -- 4.13500 4.29654 4.34973 1 1 C 1S -0.31638 -0.03540 0.33014 2 2S 2.10130 0.38271 -1.97871 3 2PX 0.13183 0.00747 -0.15036 4 2PY -0.14281 -0.04535 -0.27490 5 2PZ 0.00000 0.00001 -0.00004 6 3S 0.38880 0.25633 -1.82000 7 3PX 0.14897 0.07050 -0.02542 8 3PY -0.04614 0.21838 0.42180 9 3PZ 0.00005 -0.00003 0.00000 10 4XX -1.34933 -0.23838 1.43383 11 4YY -1.19573 -0.18451 1.68600 12 4ZZ -1.18020 -0.14862 1.19177 13 4XY -0.00908 0.00973 -0.05634 14 4XZ -0.00003 0.00001 0.00005 15 4YZ -0.00001 0.00002 0.00000 16 2 C 1S -0.31638 -0.03540 -0.33014 17 2S 2.10131 0.38268 1.97871 18 2PX 0.13182 0.00746 0.15039 19 2PY 0.14281 0.04535 -0.27488 20 2PZ 0.00000 0.00001 0.00001 21 3S 0.38874 0.25631 1.82000 22 3PX 0.14900 0.07050 0.02539 23 3PY 0.04614 -0.21839 0.42180 24 3PZ 0.00004 -0.00002 0.00002 25 4XX -1.34934 -0.23836 -1.43383 26 4YY -1.19574 -0.18449 -1.68601 27 4ZZ -1.18021 -0.14860 -1.19177 28 4XY 0.00907 -0.00973 -0.05632 29 4XZ -0.00003 0.00001 -0.00004 30 4YZ 0.00002 -0.00001 -0.00002 31 3 C 1S 0.05539 -0.46527 0.00000 32 2S -0.02314 2.68630 0.00002 33 2PX -0.06626 -0.15562 0.00000 34 2PY 0.00000 -0.00001 -0.02180 35 2PZ 0.00002 0.00005 0.00000 36 3S -1.37152 2.45068 0.00002 37 3PX -0.51011 0.08810 0.00001 38 3PY -0.00002 0.00001 -0.23871 39 3PZ 0.00002 0.00003 0.00002 40 4XX 0.03448 -1.86578 -0.00001 41 4YY 0.18377 -1.99473 -0.00002 42 4ZZ 0.18001 -1.76195 -0.00001 43 4XY -0.00001 0.00001 0.00445 44 4XZ 0.00002 0.00005 0.00000 45 4YZ -0.00001 0.00000 -0.00001 46 4 H 1S 0.06656 0.09307 0.00000 47 2S 0.08065 -0.53039 0.00000 48 5 H 1S 0.06661 0.09307 0.00000 49 2S 0.08072 -0.53045 -0.00001 50 6 O 1S -0.12886 0.10268 -0.05927 51 2S -0.21655 -0.02300 0.05059 52 2PX 0.04054 -0.01122 -0.03950 53 2PY 0.03552 -0.06636 0.05172 54 2PZ -0.00002 0.00002 -0.00002 55 3S 1.75082 -1.20292 0.62785 56 3PX 0.16681 -0.05429 -0.28659 57 3PY -0.43421 -0.02137 -0.03693 58 3PZ 0.00017 0.00000 0.00001 59 4XX -0.19618 0.43022 -0.45714 60 4YY -0.39185 0.55270 -0.21926 61 4ZZ -0.50222 0.26344 -0.11868 62 4XY -0.07911 0.17705 0.14793 63 4XZ 0.00006 -0.00005 -0.00009 64 4YZ -0.00007 -0.00009 0.00001 65 7 O 1S -0.12887 0.10268 0.05927 66 2S -0.21656 -0.02300 -0.05059 67 2PX 0.04055 -0.01123 0.03950 68 2PY -0.03552 0.06636 0.05172 69 2PZ -0.00002 0.00002 0.00002 70 3S 1.75093 -1.20292 -0.62787 71 3PX 0.16679 -0.05430 0.28660 72 3PY 0.43424 0.02137 -0.03691 73 3PZ 0.00015 -0.00001 -0.00003 74 4XX -0.19621 0.43024 0.45713 75 4YY -0.39187 0.55268 0.21929 76 4ZZ -0.50226 0.26344 0.11868 77 4XY 0.07913 -0.17707 0.14794 78 4XZ 0.00005 -0.00004 0.00007 79 4YZ 0.00006 0.00008 0.00001 80 8 H 1S 0.21071 -0.01030 -0.16769 81 2S -0.25686 -0.15378 0.28628 82 9 H 1S 0.21071 -0.01031 0.16769 83 2S -0.25687 -0.15377 -0.28629 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05138 2 2S -0.06611 0.33614 3 2PX -0.01888 0.03201 0.33769 4 2PY 0.00651 -0.01207 0.04644 0.42982 5 2PZ 0.00000 0.00000 -0.00001 0.00001 0.39578 6 3S -0.14464 0.24957 0.07541 -0.00068 0.00002 7 3PX -0.02135 0.04389 0.08401 0.01360 -0.00004 8 3PY 0.00371 -0.00065 0.01186 0.09707 0.00000 9 3PZ 0.00000 0.00001 -0.00003 0.00001 0.26638 10 4XX -0.01736 -0.00197 -0.01676 0.01823 0.00000 11 4YY -0.01991 0.00304 0.01147 -0.00642 0.00000 12 4ZZ -0.01081 -0.01799 0.00260 -0.00159 0.00000 13 4XY -0.00392 0.00824 0.02049 0.00557 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00082 15 4YZ 0.00000 0.00000 0.00000 0.00000 -0.01434 16 2 C 1S 0.02165 -0.04450 -0.00231 0.08763 0.00000 17 2S -0.04450 0.08339 0.00551 -0.17803 -0.00001 18 2PX -0.00231 0.00550 0.04636 -0.01730 -0.00003 19 2PY -0.08763 0.17803 0.01732 -0.30535 -0.00001 20 2PZ 0.00000 0.00000 -0.00004 -0.00001 0.33385 21 3S -0.00743 0.03092 -0.00947 -0.14755 0.00000 22 3PX 0.00485 -0.01122 0.03354 -0.02534 -0.00003 23 3PY -0.00749 0.02379 -0.00230 -0.07058 0.00000 24 3PZ 0.00000 0.00000 -0.00003 0.00000 0.21880 25 4XX 0.00447 -0.01052 0.00111 0.01568 0.00000 26 4YY -0.00512 0.00943 -0.00215 -0.00615 0.00000 27 4ZZ 0.00204 -0.00439 0.00071 0.00672 0.00000 28 4XY -0.00084 0.00207 0.00928 0.00399 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00624 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.01947 31 3 C 1S -0.00306 0.00591 -0.00807 -0.00838 0.00000 32 2S 0.00685 -0.01696 0.01959 0.02783 -0.00002 33 2PX 0.01446 -0.03487 0.03871 0.02276 0.00001 34 2PY 0.00152 -0.00268 0.05123 -0.01720 0.00002 35 2PZ 0.00000 0.00000 0.00000 -0.00001 -0.01734 36 3S 0.01007 -0.01208 0.03136 0.04243 -0.00002 37 3PX 0.01040 -0.01781 0.02390 0.01912 0.00004 38 3PY 0.00102 -0.00364 0.04617 -0.00021 0.00002 39 3PZ 0.00000 0.00000 -0.00001 -0.00001 -0.02460 40 4XX -0.00110 0.00293 -0.01118 0.00205 0.00000 41 4YY 0.00210 -0.00470 0.01126 -0.00464 0.00000 42 4ZZ -0.00105 0.00219 -0.00348 0.00213 0.00000 43 4XY -0.00070 0.00161 -0.00288 -0.00177 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00073 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00647 46 4 H 1S -0.00378 0.00887 -0.01749 0.00575 -0.00508 47 2S -0.00390 0.00945 -0.02195 -0.00199 -0.03008 48 5 H 1S -0.00378 0.00884 -0.01746 0.00574 0.00508 49 2S -0.00389 0.00942 -0.02190 -0.00198 0.03015 50 6 O 1S 0.00549 -0.00563 0.03572 -0.00817 0.00001 51 2S -0.00780 0.00612 -0.08353 0.02909 -0.00002 52 2PX -0.06386 0.13492 -0.30722 0.12923 -0.00005 53 2PY 0.02753 -0.06067 0.12641 -0.04158 0.00004 54 2PZ -0.00001 0.00003 -0.00007 0.00002 0.05809 55 3S 0.00327 -0.02151 -0.06671 -0.03624 -0.00004 56 3PX -0.03357 0.06864 -0.16616 0.07103 -0.00001 57 3PY 0.02237 -0.04603 0.08966 -0.02923 0.00004 58 3PZ -0.00001 0.00002 -0.00005 0.00001 0.00556 59 4XX -0.00592 0.00989 -0.00070 0.00952 0.00000 60 4YY -0.00066 0.00140 -0.00684 0.00058 0.00000 61 4ZZ 0.00323 -0.00473 0.00421 0.00267 0.00001 62 4XY 0.00569 -0.01082 0.01633 0.00386 0.00000 63 4XZ 0.00000 0.00000 -0.00001 0.00000 0.01055 64 4YZ 0.00000 0.00000 0.00001 0.00000 -0.00681 65 7 O 1S -0.00176 0.00443 -0.00975 -0.00244 0.00000 66 2S 0.00739 -0.01516 0.02164 0.01859 0.00001 67 2PX 0.00758 -0.01752 -0.01871 0.05667 0.00000 68 2PY 0.02352 -0.05773 0.02686 0.05075 0.00002 69 2PZ 0.00000 0.00000 0.00002 0.00000 -0.16140 70 3S -0.00283 -0.00152 0.06309 -0.02479 0.00000 71 3PX 0.00555 -0.01100 -0.00957 0.03686 0.00000 72 3PY 0.01466 -0.03916 0.02438 0.03234 0.00001 73 3PZ 0.00000 0.00000 0.00003 0.00000 -0.14933 74 4XX 0.00086 -0.00082 -0.00204 0.00193 0.00000 75 4YY 0.00131 -0.00243 -0.00048 0.00224 0.00000 76 4ZZ 0.00098 -0.00111 -0.00077 0.00407 0.00000 77 4XY -0.00131 0.00298 -0.00199 -0.00680 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00685 79 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00177 80 8 H 1S -0.06940 0.13782 0.17924 0.19210 0.00002 81 2S -0.01926 0.04455 0.14013 0.15609 0.00002 82 9 H 1S 0.01722 -0.03769 -0.00477 0.04866 0.00000 83 2S 0.01855 -0.03830 -0.02422 0.07690 0.00001 6 7 8 9 10 6 3S 0.22813 7 3PX 0.04387 0.03427 8 3PY -0.01002 0.00022 0.03056 9 3PZ 0.00001 -0.00003 0.00000 0.18196 10 4XX -0.00452 -0.00198 0.00323 0.00000 0.00258 11 4YY 0.00429 0.00149 -0.00023 0.00000 -0.00115 12 4ZZ -0.01118 -0.00127 -0.00078 0.00000 -0.00016 13 4XY 0.01113 0.00561 -0.00072 0.00000 -0.00072 14 4XZ 0.00000 0.00000 0.00000 0.00044 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.00979 0.00000 16 2 C 1S -0.00743 0.00485 0.00749 0.00000 0.00447 17 2S 0.03092 -0.01122 -0.02379 -0.00001 -0.01052 18 2PX -0.00948 0.03354 0.00231 -0.00002 0.00112 19 2PY 0.14755 0.02535 -0.07058 0.00000 -0.01568 20 2PZ 0.00001 -0.00002 0.00000 0.21880 0.00000 21 3S -0.02110 -0.01292 -0.00807 0.00000 -0.00851 22 3PX -0.01292 0.00618 -0.00027 -0.00002 -0.00266 23 3PY 0.00807 0.00027 -0.00953 0.00000 -0.00363 24 3PZ 0.00001 -0.00002 0.00000 0.14541 0.00000 25 4XX -0.00851 -0.00266 0.00363 0.00000 0.00057 26 4YY 0.00711 0.00188 -0.00175 0.00000 0.00005 27 4ZZ -0.00196 0.00095 0.00109 0.00000 0.00035 28 4XY 0.00795 0.00243 -0.00098 0.00000 -0.00058 29 4XZ 0.00000 0.00000 0.00000 0.00587 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.01373 0.00000 31 3 C 1S 0.00701 -0.00436 -0.00520 0.00000 -0.00073 32 2S -0.01486 0.00469 0.00953 -0.00001 0.00238 33 2PX -0.06243 0.02264 -0.00718 0.00000 0.00889 34 2PY 0.01931 0.04102 -0.03056 0.00001 0.00205 35 2PZ 0.00000 0.00000 0.00000 -0.01130 0.00000 36 3S -0.00391 0.00221 0.01335 -0.00002 -0.00003 37 3PX -0.02439 0.00897 -0.00047 0.00002 0.00276 38 3PY 0.00861 0.01401 -0.00603 0.00001 -0.00193 39 3PZ 0.00000 0.00000 0.00000 -0.02211 0.00000 40 4XX -0.00062 -0.00322 0.00014 0.00000 0.00079 41 4YY -0.00387 0.00489 -0.00171 0.00000 -0.00009 42 4ZZ 0.00380 -0.00214 0.00130 0.00000 -0.00042 43 4XY 0.00097 0.00366 -0.00284 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 H 1S 0.01589 -0.00970 0.00636 -0.00825 -0.00150 47 2S 0.01412 -0.00936 0.00283 -0.03057 -0.00134 48 5 H 1S 0.01587 -0.00969 0.00635 0.00825 -0.00150 49 2S 0.01409 -0.00935 0.00282 0.03063 -0.00134 50 6 O 1S 0.02988 -0.00667 -0.01391 0.00000 -0.00607 51 2S -0.08033 0.01966 0.02992 0.00000 0.01483 52 2PX 0.06622 -0.07801 0.03824 0.00000 0.01843 53 2PY -0.05144 -0.01280 0.04477 0.00002 -0.02166 54 2PZ 0.00003 -0.00003 0.00001 0.01792 0.00001 55 3S -0.10931 0.02485 0.02446 -0.00002 0.01068 56 3PX 0.03328 -0.04132 0.01877 0.00001 0.01048 57 3PY -0.03982 -0.00751 0.02884 0.00002 -0.01444 58 3PZ 0.00002 -0.00002 0.00001 -0.01141 0.00001 59 4XX 0.00789 0.00070 0.00275 0.00000 0.00033 60 4YY 0.00079 0.00010 -0.00286 0.00000 0.00117 61 4ZZ -0.00122 -0.00072 0.00054 0.00000 -0.00048 62 4XY -0.00661 0.00350 0.00121 0.00000 -0.00060 63 4XZ 0.00000 0.00000 0.00000 0.00669 0.00000 64 4YZ 0.00000 0.00000 0.00000 -0.00374 0.00000 65 7 O 1S -0.02150 -0.00076 0.00938 0.00000 0.00006 66 2S 0.04416 -0.00266 -0.01855 0.00001 0.00011 67 2PX -0.01133 -0.03047 0.01055 0.00000 -0.00153 68 2PY -0.12222 -0.04115 0.05205 0.00001 -0.00163 69 2PZ 0.00000 0.00003 0.00001 -0.15070 0.00000 70 3S 0.08067 0.01824 -0.03731 0.00000 -0.00344 71 3PX -0.00915 -0.01887 0.00877 0.00000 -0.00087 72 3PY -0.07994 -0.02610 0.03477 0.00001 -0.00184 73 3PZ 0.00000 0.00003 0.00001 -0.13040 0.00000 74 4XX -0.00065 -0.00165 0.00102 0.00000 -0.00008 75 4YY -0.00707 -0.00214 0.00238 0.00000 0.00022 76 4ZZ -0.00100 0.00045 0.00102 0.00000 0.00022 77 4XY 0.00104 -0.00194 -0.00117 0.00000 -0.00052 78 4XZ 0.00000 0.00000 0.00000 0.00385 0.00000 79 4YZ 0.00000 0.00000 0.00000 -0.00285 0.00000 80 8 H 1S 0.13061 0.05928 0.04184 0.00000 0.00020 81 2S 0.05296 0.03763 0.03272 0.00000 0.00034 82 9 H 1S -0.06038 -0.00596 0.02215 0.00000 0.00422 83 2S -0.05433 -0.00593 0.02267 0.00001 0.00723 11 12 13 14 15 11 4YY 0.00110 12 4ZZ 0.00013 0.00117 13 4XY 0.00047 -0.00015 0.00268 14 4XZ 0.00000 0.00000 0.00000 0.00120 15 4YZ 0.00000 0.00000 0.00000 -0.00072 0.00111 16 2 C 1S -0.00512 0.00204 0.00084 0.00000 0.00000 17 2S 0.00942 -0.00439 -0.00207 0.00000 0.00000 18 2PX -0.00215 0.00071 -0.00928 0.00000 0.00000 19 2PY 0.00615 -0.00672 0.00399 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00624 -0.01947 21 3S 0.00711 -0.00196 -0.00795 0.00000 0.00000 22 3PX 0.00188 0.00095 -0.00243 0.00000 0.00000 23 3PY 0.00175 -0.00109 -0.00098 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00587 -0.01373 25 4XX 0.00005 0.00035 0.00058 0.00000 0.00000 26 4YY -0.00012 -0.00042 -0.00036 0.00000 0.00000 27 4ZZ -0.00042 0.00028 -0.00007 0.00000 0.00000 28 4XY 0.00036 0.00007 0.00121 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00039 -0.00013 30 4YZ 0.00000 0.00000 0.00000 0.00013 -0.00069 31 3 C 1S 0.00084 -0.00065 -0.00222 0.00000 0.00000 32 2S -0.00198 0.00095 0.00518 0.00000 0.00000 33 2PX -0.00418 0.00051 0.00852 0.00000 0.00000 34 2PY -0.00308 0.00152 0.01171 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00039 -0.00068 36 3S -0.00109 0.00126 0.00583 0.00000 0.00000 37 3PX -0.00150 0.00065 0.00385 0.00000 0.00000 38 3PY 0.00111 0.00088 0.00594 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 -0.00335 0.00193 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 -0.00038 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 -0.00074 0.00054 46 4 H 1S 0.00043 -0.00020 -0.00095 -0.00302 0.00203 47 2S 0.00060 -0.00039 -0.00206 -0.00643 0.00432 48 5 H 1S 0.00043 -0.00019 -0.00094 0.00302 -0.00204 49 2S 0.00060 -0.00039 -0.00206 0.00644 -0.00433 50 6 O 1S 0.00203 0.00214 0.00682 0.00000 0.00000 51 2S -0.00458 -0.00429 -0.01563 0.00000 0.00000 52 2PX -0.00888 -0.01167 -0.01870 0.00001 0.00000 53 2PY 0.01667 0.00415 -0.01350 -0.00001 0.00000 54 2PZ 0.00000 -0.00001 -0.00001 -0.03122 0.01851 55 3S -0.00207 -0.00258 -0.02214 0.00001 0.00000 56 3PX -0.00541 -0.00599 -0.00895 0.00001 0.00000 57 3PY 0.01105 0.00307 -0.00779 -0.00001 0.00000 58 3PZ 0.00000 -0.00001 -0.00001 -0.02260 0.01489 59 4XX 0.00003 -0.00057 -0.00004 0.00000 0.00000 60 4YY -0.00092 -0.00014 0.00103 0.00000 0.00000 61 4ZZ 0.00021 0.00034 0.00019 0.00000 0.00000 62 4XY 0.00037 0.00073 0.00069 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 -0.00045 -0.00012 64 4YZ 0.00000 0.00000 0.00000 0.00117 -0.00049 65 7 O 1S -0.00130 -0.00027 -0.00049 0.00000 0.00000 66 2S 0.00213 0.00063 0.00087 0.00000 0.00000 67 2PX 0.00437 -0.00011 0.01028 0.00000 0.00000 68 2PY 0.00627 0.00019 0.00556 0.00000 0.00000 69 2PZ 0.00000 0.00000 0.00000 -0.00619 0.00032 70 3S 0.00333 0.00118 0.00115 0.00000 0.00000 71 3PX 0.00241 -0.00004 0.00591 0.00000 0.00000 72 3PY 0.00475 0.00028 0.00367 0.00000 0.00000 73 3PZ 0.00000 0.00000 0.00000 -0.00493 0.00205 74 4XX 0.00021 -0.00001 -0.00038 0.00000 0.00000 75 4YY 0.00010 -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 0.00047 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 -0.00002 -0.00042 79 4YZ 0.00000 0.00000 0.00000 -0.00019 -0.00022 80 8 H 1S 0.00358 -0.00616 0.01659 0.00000 0.00000 81 2S 0.00225 -0.00165 0.01351 0.00000 0.00000 82 9 H 1S -0.00053 0.00094 -0.00723 0.00000 0.00000 83 2S -0.00331 0.00082 -0.00566 0.00000 0.00000 16 17 18 19 20 16 2 C 1S 2.05138 17 2S -0.06611 0.33614 18 2PX -0.01888 0.03200 0.33770 19 2PY -0.00651 0.01208 -0.04645 0.42981 20 2PZ 0.00000 0.00000 -0.00001 -0.00001 0.39578 21 3S -0.14464 0.24957 0.07542 0.00069 0.00002 22 3PX -0.02135 0.04389 0.08401 -0.01360 -0.00004 23 3PY -0.00371 0.00065 -0.01186 0.09706 0.00000 24 3PZ 0.00000 0.00000 -0.00003 -0.00001 0.26638 25 4XX -0.01736 -0.00197 -0.01676 -0.01823 0.00000 26 4YY -0.01991 0.00304 0.01146 0.00642 0.00000 27 4ZZ -0.01081 -0.01799 0.00260 0.00159 0.00000 28 4XY 0.00392 -0.00824 -0.02049 0.00557 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00082 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.01434 31 3 C 1S -0.00306 0.00591 -0.00807 0.00838 0.00000 32 2S 0.00685 -0.01696 0.01959 -0.02783 -0.00002 33 2PX 0.01446 -0.03487 0.03872 -0.02276 0.00000 34 2PY -0.00152 0.00268 -0.05123 -0.01721 -0.00002 35 2PZ 0.00000 0.00000 0.00000 0.00001 -0.01734 36 3S 0.01007 -0.01208 0.03136 -0.04243 -0.00002 37 3PX 0.01040 -0.01781 0.02391 -0.01912 0.00003 38 3PY -0.00102 0.00364 -0.04617 -0.00022 -0.00002 39 3PZ 0.00000 0.00000 -0.00001 0.00002 -0.02460 40 4XX -0.00110 0.00293 -0.01118 -0.00205 0.00000 41 4YY 0.00210 -0.00470 0.01126 0.00464 0.00000 42 4ZZ -0.00105 0.00219 -0.00348 -0.00213 0.00000 43 4XY 0.00070 -0.00161 0.00288 -0.00177 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00073 45 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00647 46 4 H 1S -0.00378 0.00887 -0.01749 -0.00575 -0.00508 47 2S -0.00390 0.00946 -0.02195 0.00199 -0.03008 48 5 H 1S -0.00378 0.00884 -0.01746 -0.00574 0.00508 49 2S -0.00389 0.00942 -0.02190 0.00198 0.03014 50 6 O 1S -0.00176 0.00443 -0.00975 0.00244 0.00000 51 2S 0.00739 -0.01516 0.02164 -0.01859 0.00001 52 2PX 0.00758 -0.01753 -0.01871 -0.05668 0.00000 53 2PY -0.02352 0.05773 -0.02686 0.05074 -0.00002 54 2PZ 0.00000 0.00001 0.00002 0.00000 -0.16140 55 3S -0.00283 -0.00152 0.06309 0.02479 0.00001 56 3PX 0.00555 -0.01100 -0.00956 -0.03687 0.00001 57 3PY -0.01465 0.03916 -0.02438 0.03234 -0.00001 58 3PZ 0.00000 0.00001 0.00002 0.00001 -0.14932 59 4XX 0.00086 -0.00082 -0.00204 -0.00193 0.00000 60 4YY 0.00131 -0.00243 -0.00048 -0.00224 0.00000 61 4ZZ 0.00098 -0.00111 -0.00077 -0.00407 0.00000 62 4XY 0.00131 -0.00298 0.00199 -0.00680 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00685 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00177 65 7 O 1S 0.00549 -0.00563 0.03572 0.00817 0.00001 66 2S -0.00780 0.00612 -0.08353 -0.02909 -0.00001 67 2PX -0.06385 0.13492 -0.30720 -0.12925 -0.00004 68 2PY -0.02754 0.06068 -0.12643 -0.04160 -0.00004 69 2PZ -0.00001 0.00003 -0.00006 -0.00002 0.05809 70 3S 0.00327 -0.02151 -0.06672 0.03624 -0.00005 71 3PX -0.03356 0.06863 -0.16615 -0.07104 -0.00001 72 3PY -0.02237 0.04604 -0.08967 -0.02924 -0.00004 73 3PZ -0.00001 0.00002 -0.00004 -0.00001 0.00556 74 4XX -0.00592 0.00989 -0.00070 -0.00952 0.00000 75 4YY -0.00066 0.00140 -0.00684 -0.00058 0.00000 76 4ZZ 0.00323 -0.00473 0.00421 -0.00267 0.00001 77 4XY -0.00569 0.01082 -0.01633 0.00385 0.00000 78 4XZ 0.00000 0.00000 -0.00001 0.00000 0.01055 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00681 80 8 H 1S 0.01722 -0.03769 -0.00477 -0.04866 0.00000 81 2S 0.01855 -0.03830 -0.02421 -0.07691 0.00000 82 9 H 1S -0.06940 0.13782 0.17925 -0.19209 0.00001 83 2S -0.01926 0.04455 0.14014 -0.15608 0.00002 21 22 23 24 25 21 3S 0.22813 22 3PX 0.04387 0.03427 23 3PY 0.01002 -0.00022 0.03055 24 3PZ 0.00001 -0.00003 0.00000 0.18196 25 4XX -0.00452 -0.00198 -0.00323 0.00000 0.00258 26 4YY 0.00429 0.00149 0.00023 0.00000 -0.00115 27 4ZZ -0.01118 -0.00127 0.00078 0.00000 -0.00016 28 4XY -0.01113 -0.00561 -0.00072 0.00000 0.00072 29 4XZ 0.00000 0.00000 0.00000 0.00044 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00979 0.00000 31 3 C 1S 0.00701 -0.00436 0.00520 0.00000 -0.00073 32 2S -0.01486 0.00469 -0.00953 -0.00001 0.00238 33 2PX -0.06243 0.02265 0.00719 0.00000 0.00889 34 2PY -0.01931 -0.04101 -0.03056 -0.00001 -0.00205 35 2PZ 0.00000 0.00000 0.00001 -0.01130 0.00000 36 3S -0.00391 0.00221 -0.01335 -0.00001 -0.00003 37 3PX -0.02439 0.00897 0.00047 0.00002 0.00276 38 3PY -0.00861 -0.01401 -0.00603 -0.00001 0.00193 39 3PZ 0.00000 0.00000 0.00000 -0.02211 0.00000 40 4XX -0.00062 -0.00322 -0.00014 0.00000 0.00079 41 4YY -0.00387 0.00489 0.00171 0.00000 -0.00009 42 4ZZ 0.00380 -0.00214 -0.00130 0.00000 -0.00042 43 4XY -0.00097 -0.00366 -0.00284 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 H 1S 0.01589 -0.00969 -0.00636 -0.00825 -0.00150 47 2S 0.01412 -0.00936 -0.00283 -0.03057 -0.00134 48 5 H 1S 0.01587 -0.00969 -0.00635 0.00826 -0.00150 49 2S 0.01410 -0.00936 -0.00282 0.03062 -0.00134 50 6 O 1S -0.02150 -0.00076 -0.00938 0.00000 0.00006 51 2S 0.04416 -0.00266 0.01855 0.00001 0.00011 52 2PX -0.01134 -0.03048 -0.01056 0.00001 -0.00153 53 2PY 0.12222 0.04114 0.05205 -0.00001 0.00163 54 2PZ -0.00001 0.00004 -0.00002 -0.15070 0.00000 55 3S 0.08067 0.01824 0.03731 0.00001 -0.00344 56 3PX -0.00916 -0.01887 -0.00877 0.00001 -0.00087 57 3PY 0.07994 0.02610 0.03477 -0.00001 0.00184 58 3PZ 0.00000 0.00004 -0.00001 -0.13040 0.00000 59 4XX -0.00065 -0.00165 -0.00102 0.00000 -0.00008 60 4YY -0.00707 -0.00214 -0.00238 0.00000 0.00022 61 4ZZ -0.00100 0.00045 -0.00102 0.00000 0.00022 62 4XY -0.00104 0.00194 -0.00117 0.00000 0.00052 63 4XZ 0.00000 0.00000 0.00000 0.00385 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00285 0.00000 65 7 O 1S 0.02988 -0.00667 0.01391 0.00000 -0.00607 66 2S -0.08033 0.01966 -0.02992 0.00000 0.01483 67 2PX 0.06621 -0.07800 -0.03824 0.00000 0.01842 68 2PY 0.05144 0.01279 0.04476 -0.00002 0.02167 69 2PZ 0.00002 -0.00001 -0.00001 0.01792 0.00001 70 3S -0.10931 0.02485 -0.02446 -0.00003 0.01068 71 3PX 0.03328 -0.04132 -0.01878 0.00000 0.01048 72 3PY 0.03982 0.00751 0.02884 -0.00002 0.01444 73 3PZ 0.00001 -0.00001 -0.00001 -0.01141 0.00001 74 4XX 0.00788 0.00070 -0.00275 0.00000 0.00033 75 4YY 0.00079 0.00010 0.00286 0.00000 0.00117 76 4ZZ -0.00122 -0.00072 -0.00054 0.00000 -0.00048 77 4XY 0.00662 -0.00350 0.00121 0.00000 0.00060 78 4XZ 0.00000 0.00000 0.00000 0.00669 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00374 0.00000 80 8 H 1S -0.06038 -0.00596 -0.02215 0.00000 0.00422 81 2S -0.05433 -0.00592 -0.02267 0.00000 0.00722 82 9 H 1S 0.13062 0.05928 -0.04183 0.00001 0.00020 83 2S 0.05296 0.03763 -0.03271 0.00001 0.00034 26 27 28 29 30 26 4YY 0.00110 27 4ZZ 0.00013 0.00117 28 4XY -0.00047 0.00015 0.00268 29 4XZ 0.00000 0.00000 0.00000 0.00120 30 4YZ 0.00000 0.00000 0.00000 0.00072 0.00111 31 3 C 1S 0.00084 -0.00065 0.00222 0.00000 0.00000 32 2S -0.00198 0.00095 -0.00518 0.00000 0.00000 33 2PX -0.00418 0.00051 -0.00852 0.00000 0.00000 34 2PY 0.00308 -0.00152 0.01171 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00039 0.00068 36 3S -0.00110 0.00126 -0.00583 0.00000 0.00000 37 3PX -0.00150 0.00065 -0.00385 0.00000 0.00000 38 3PY -0.00111 -0.00088 0.00594 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 -0.00335 -0.00193 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 0.00038 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 0.00074 0.00054 46 4 H 1S 0.00043 -0.00019 0.00095 -0.00302 -0.00203 47 2S 0.00060 -0.00039 0.00206 -0.00643 -0.00432 48 5 H 1S 0.00043 -0.00019 0.00094 0.00302 0.00204 49 2S 0.00060 -0.00039 0.00206 0.00644 0.00433 50 6 O 1S -0.00130 -0.00027 0.00049 0.00000 0.00000 51 2S 0.00213 0.00063 -0.00087 0.00000 0.00000 52 2PX 0.00436 -0.00011 -0.01028 0.00000 0.00000 53 2PY -0.00627 -0.00019 0.00556 0.00000 0.00000 54 2PZ 0.00000 0.00000 0.00000 -0.00619 -0.00032 55 3S 0.00333 0.00118 -0.00115 0.00000 0.00000 56 3PX 0.00241 -0.00004 -0.00592 0.00000 0.00000 57 3PY -0.00475 -0.00028 0.00367 0.00000 0.00000 58 3PZ 0.00000 0.00000 0.00000 -0.00493 -0.00205 59 4XX 0.00021 -0.00001 0.00038 0.00000 0.00000 60 4YY 0.00010 -0.00006 -0.00054 0.00000 0.00000 61 4ZZ -0.00024 0.00007 0.00019 0.00000 0.00000 62 4XY -0.00046 0.00019 0.00048 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 -0.00002 0.00042 64 4YZ 0.00000 0.00000 0.00000 0.00019 -0.00022 65 7 O 1S 0.00203 0.00214 -0.00682 0.00000 0.00000 66 2S -0.00458 -0.00429 0.01563 0.00000 0.00000 67 2PX -0.00888 -0.01166 0.01870 0.00001 0.00000 68 2PY -0.01668 -0.00415 -0.01349 0.00001 0.00000 69 2PZ 0.00000 -0.00001 0.00001 -0.03122 -0.01851 70 3S -0.00207 -0.00258 0.02214 0.00000 0.00000 71 3PX -0.00541 -0.00599 0.00895 0.00000 0.00000 72 3PY -0.01106 -0.00307 -0.00779 0.00000 0.00000 73 3PZ 0.00000 -0.00001 0.00001 -0.02260 -0.01489 74 4XX 0.00003 -0.00057 0.00004 0.00000 0.00000 75 4YY -0.00092 -0.00014 -0.00103 0.00000 0.00000 76 4ZZ 0.00021 0.00034 -0.00019 0.00000 0.00000 77 4XY -0.00037 -0.00073 0.00069 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 -0.00053 0.00094 0.00723 0.00000 0.00000 81 2S -0.00331 0.00082 0.00566 0.00000 0.00000 82 9 H 1S 0.00358 -0.00616 -0.01659 0.00000 0.00000 83 2S 0.00225 -0.00165 -0.01351 0.00000 0.00000 31 32 33 34 35 31 3 C 1S 2.05010 32 2S -0.06656 0.34638 33 2PX 0.02248 -0.04078 0.37407 34 2PY 0.00000 0.00000 0.00000 0.28525 35 2PZ -0.00001 0.00001 0.00003 0.00001 0.47081 36 3S -0.15353 0.26673 -0.06855 0.00000 0.00004 37 3PX 0.01449 -0.03098 0.13885 0.00000 0.00002 38 3PY 0.00000 0.00000 0.00000 0.07672 0.00000 39 3PZ -0.00001 0.00002 0.00001 0.00000 0.15336 40 4XX -0.01662 -0.00229 0.00706 0.00000 -0.00002 41 4YY -0.01282 -0.01099 0.02229 0.00000 -0.00001 42 4ZZ -0.01931 0.00352 -0.02458 0.00000 0.00002 43 4XY 0.00000 0.00000 0.00000 0.02792 0.00000 44 4XZ 0.00000 0.00000 -0.00002 0.00000 -0.02662 45 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 46 4 H 1S -0.06134 0.12754 -0.13698 -0.00001 -0.24153 47 2S -0.01241 0.03658 -0.09985 -0.00001 -0.20317 48 5 H 1S -0.06134 0.12754 -0.13682 0.00000 0.24162 49 2S -0.01240 0.03657 -0.09973 0.00000 0.20324 50 6 O 1S 0.00238 -0.00031 -0.02027 -0.02533 0.00001 51 2S -0.00395 -0.00174 0.04877 0.06040 -0.00002 52 2PX 0.03348 -0.06813 -0.11338 -0.18461 0.00005 53 2PY 0.05583 -0.12226 -0.20229 -0.21680 0.00007 54 2PZ -0.00001 0.00003 0.00004 0.00007 -0.00567 55 3S 0.02280 -0.05392 0.03813 0.03412 -0.00001 56 3PX 0.00992 -0.02175 -0.05667 -0.08370 0.00002 57 3PY 0.03315 -0.07170 -0.12164 -0.13577 0.00005 58 3PZ -0.00001 0.00002 0.00002 0.00004 -0.02647 59 4XX -0.00092 0.00073 -0.00972 -0.00070 0.00000 60 4YY -0.00696 0.01262 0.01582 0.01064 -0.00001 61 4ZZ 0.00130 -0.00229 -0.00364 -0.00263 0.00001 62 4XY -0.00466 0.00877 0.00201 0.00576 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00738 64 4YZ 0.00000 -0.00001 -0.00001 -0.00001 -0.00675 65 7 O 1S 0.00238 -0.00031 -0.02027 0.02533 0.00000 66 2S -0.00395 -0.00174 0.04878 -0.06040 -0.00001 67 2PX 0.03348 -0.06814 -0.11341 0.18462 0.00003 68 2PY -0.05583 0.12225 0.20229 -0.21677 -0.00006 69 2PZ -0.00001 0.00003 0.00003 -0.00006 -0.00567 70 3S 0.02280 -0.05392 0.03813 -0.03412 0.00000 71 3PX 0.00992 -0.02176 -0.05668 0.08370 0.00002 72 3PY -0.03315 0.07170 0.12165 -0.13575 -0.00004 73 3PZ -0.00001 0.00002 0.00002 -0.00004 -0.02646 74 4XX -0.00092 0.00073 -0.00972 0.00070 0.00000 75 4YY -0.00696 0.01262 0.01582 -0.01064 -0.00001 76 4ZZ 0.00130 -0.00229 -0.00364 0.00263 0.00000 77 4XY 0.00466 -0.00877 -0.00201 0.00577 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00738 79 4YZ 0.00000 0.00000 0.00001 -0.00001 0.00675 80 8 H 1S -0.00776 0.02090 0.03027 0.03033 -0.00001 81 2S -0.00785 0.02363 0.04973 0.03168 -0.00001 82 9 H 1S -0.00776 0.02090 0.03027 -0.03033 -0.00001 83 2S -0.00785 0.02363 0.04973 -0.03168 -0.00001 36 37 38 39 40 36 3S 0.23702 37 3PX -0.02862 0.05600 38 3PY 0.00000 0.00000 0.02865 39 3PZ 0.00002 0.00000 0.00000 0.06526 40 4XX -0.00143 0.00239 0.00000 0.00000 0.00132 41 4YY -0.01308 0.00769 0.00000 0.00000 -0.00049 42 4ZZ 0.00753 -0.00864 0.00000 0.00000 -0.00010 43 4XY 0.00000 0.00000 0.00553 0.00000 0.00000 44 4XZ 0.00000 -0.00001 0.00000 -0.00387 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S 0.11363 -0.05584 0.00000 -0.06626 -0.00171 47 2S 0.03644 -0.03910 0.00000 -0.03848 -0.00099 48 5 H 1S 0.11364 -0.05576 0.00000 0.06629 -0.00173 49 2S 0.03644 -0.03903 0.00000 0.03849 -0.00100 50 6 O 1S 0.03001 0.00369 -0.00223 0.00000 0.00076 51 2S -0.07661 -0.00886 0.00185 0.00000 -0.00074 52 2PX -0.03706 -0.04050 -0.08055 0.00001 0.01177 53 2PY -0.09551 -0.07380 -0.02617 0.00003 -0.01216 54 2PZ 0.00001 0.00000 0.00004 0.07961 0.00001 55 3S -0.13429 -0.01623 -0.00570 0.00000 -0.00550 56 3PX -0.00516 -0.01955 -0.03995 0.00000 0.00674 57 3PY -0.05617 -0.04439 -0.01386 0.00002 -0.00764 58 3PZ 0.00001 -0.00001 0.00003 0.05194 0.00001 59 4XX 0.00133 -0.00376 -0.00024 0.00000 0.00001 60 4YY 0.00978 0.00559 0.00148 0.00000 0.00090 61 4ZZ 0.00026 -0.00046 0.00009 0.00000 -0.00020 62 4XY 0.00632 0.00056 0.00326 0.00000 -0.00077 63 4XZ 0.00000 0.00000 0.00000 -0.00158 0.00000 64 4YZ 0.00000 0.00000 0.00000 -0.00510 0.00000 65 7 O 1S 0.03001 0.00369 0.00223 0.00000 0.00076 66 2S -0.07661 -0.00886 -0.00186 0.00000 -0.00074 67 2PX -0.03706 -0.04051 0.08055 0.00001 0.01177 68 2PY 0.09550 0.07379 -0.02616 -0.00002 0.01217 69 2PZ 0.00003 -0.00001 -0.00003 0.07962 0.00001 70 3S -0.13429 -0.01623 0.00570 0.00001 -0.00550 71 3PX -0.00517 -0.01956 0.03995 0.00000 0.00674 72 3PY 0.05617 0.04439 -0.01385 -0.00001 0.00764 73 3PZ 0.00002 -0.00001 -0.00002 0.05194 0.00001 74 4XX 0.00134 -0.00376 0.00024 0.00000 0.00001 75 4YY 0.00978 0.00559 -0.00148 0.00000 0.00090 76 4ZZ 0.00026 -0.00046 -0.00009 0.00000 -0.00020 77 4XY -0.00632 -0.00056 0.00326 0.00000 0.00077 78 4XZ 0.00000 0.00000 0.00000 -0.00158 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00510 0.00000 80 8 H 1S 0.03195 0.01766 0.02471 -0.00001 -0.00150 81 2S 0.03080 0.02468 0.02496 -0.00001 -0.00034 82 9 H 1S 0.03195 0.01766 -0.02471 -0.00001 -0.00150 83 2S 0.03080 0.02468 -0.02496 -0.00001 -0.00034 41 42 43 44 45 41 4YY 0.00324 42 4ZZ -0.00178 0.00192 43 4XY 0.00000 0.00000 0.00330 44 4XZ 0.00000 0.00000 0.00000 0.00307 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00135 46 4 H 1S -0.01207 0.00986 0.00000 0.01758 0.00000 47 2S -0.00740 0.00674 0.00000 0.02015 0.00000 48 5 H 1S -0.01207 0.00988 0.00000 -0.01757 0.00000 49 2S -0.00741 0.00676 0.00000 -0.02014 0.00000 50 6 O 1S -0.00584 0.00348 -0.00544 0.00000 0.00000 51 2S 0.01421 -0.00761 0.01315 0.00000 -0.00001 52 2PX -0.01981 0.01046 -0.01021 0.00000 0.00001 53 2PY 0.00304 0.00955 -0.02739 0.00001 0.00001 54 2PZ 0.00001 -0.00002 0.00001 0.02650 0.02292 55 3S 0.02209 -0.00943 0.01114 -0.00001 -0.00001 56 3PX -0.01160 0.00573 -0.00382 0.00000 0.00000 57 3PY 0.00212 0.00567 -0.01769 0.00001 0.00001 58 3PZ 0.00001 -0.00002 0.00001 0.02053 0.01618 59 4XX -0.00074 0.00069 0.00003 0.00000 0.00000 60 4YY -0.00023 -0.00075 0.00127 0.00000 0.00000 61 4ZZ -0.00025 0.00032 -0.00053 0.00000 0.00000 62 4XY 0.00077 -0.00023 0.00016 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00079 0.00039 64 4YZ 0.00000 0.00000 0.00000 -0.00061 -0.00090 65 7 O 1S -0.00584 0.00348 0.00545 0.00000 0.00000 66 2S 0.01421 -0.00761 -0.01315 0.00000 0.00001 67 2PX -0.01981 0.01046 0.01021 0.00000 -0.00001 68 2PY -0.00304 -0.00955 -0.02739 -0.00001 0.00001 69 2PZ 0.00001 -0.00002 -0.00001 0.02650 -0.02292 70 3S 0.02209 -0.00943 -0.01115 0.00000 0.00001 71 3PX -0.01160 0.00573 0.00382 0.00000 0.00000 72 3PY -0.00213 -0.00567 -0.01769 0.00000 0.00001 73 3PZ 0.00001 -0.00002 -0.00001 0.02054 -0.01617 74 4XX -0.00074 0.00069 -0.00003 0.00000 0.00000 75 4YY -0.00023 -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 -0.00030 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 0.00060 0.00000 0.00000 46 47 48 49 50 46 4 H 1S 0.22296 47 2S 0.17267 0.16748 48 5 H 1S -0.04510 -0.08075 0.22296 49 2S -0.08077 -0.10826 0.17269 0.16755 50 6 O 1S 0.00957 0.00385 0.00956 0.00384 2.07588 51 2S -0.02253 -0.00928 -0.02253 -0.00926 -0.17900 52 2PX 0.02940 0.03745 0.02939 0.03744 0.01244 53 2PY 0.01557 0.03624 0.01556 0.03623 -0.04018 54 2PZ 0.06916 0.14939 -0.06919 -0.14949 0.00001 55 3S -0.04252 -0.01379 -0.04250 -0.01376 -0.24438 56 3PX 0.01997 0.02025 0.01997 0.02026 0.01150 57 3PY 0.00962 0.02164 0.00962 0.02163 -0.02558 58 3PZ 0.06269 0.12100 -0.06272 -0.12108 0.00001 59 4XX 0.00365 0.00277 0.00364 0.00276 -0.01792 60 4YY -0.00025 -0.00265 -0.00025 -0.00265 -0.01287 61 4ZZ 0.00040 0.00056 0.00040 0.00056 -0.01114 62 4XY 0.00144 -0.00056 0.00144 -0.00056 -0.00209 63 4XZ 0.00449 0.00458 -0.00449 -0.00458 0.00000 64 4YZ 0.00109 -0.00227 -0.00109 0.00228 0.00000 65 7 O 1S 0.00957 0.00385 0.00956 0.00384 0.00100 66 2S -0.02253 -0.00928 -0.02252 -0.00926 -0.00197 67 2PX 0.02941 0.03746 0.02939 0.03744 0.00967 68 2PY -0.01556 -0.03624 -0.01556 -0.03622 0.01002 69 2PZ 0.06915 0.14939 -0.06919 -0.14950 0.00000 70 3S -0.04252 -0.01379 -0.04250 -0.01376 -0.01260 71 3PX 0.01997 0.02026 0.01997 0.02025 0.01128 72 3PY -0.00962 -0.02163 -0.00962 -0.02163 0.00435 73 3PZ 0.06269 0.12100 -0.06272 -0.12109 0.00000 74 4XX 0.00365 0.00277 0.00364 0.00276 0.00019 75 4YY -0.00025 -0.00265 -0.00025 -0.00265 0.00042 76 4ZZ 0.00040 0.00056 0.00040 0.00056 -0.00015 77 4XY -0.00144 0.00056 -0.00144 0.00056 0.00109 78 4XZ 0.00449 0.00458 -0.00449 -0.00458 0.00000 79 4YZ -0.00109 0.00228 0.00109 -0.00228 0.00000 80 8 H 1S -0.00389 -0.00976 -0.00388 -0.00975 0.01522 81 2S -0.00857 -0.01332 -0.00855 -0.01330 0.01810 82 9 H 1S -0.00389 -0.00976 -0.00388 -0.00974 -0.00337 83 2S -0.00857 -0.01333 -0.00855 -0.01329 -0.00278 51 52 53 54 55 51 2S 0.50760 52 2PX -0.02314 0.53299 53 2PY 0.07713 -0.04111 0.65684 54 2PZ -0.00002 -0.00001 0.00005 0.82965 55 3S 0.59167 -0.07290 0.20874 -0.00008 0.73385 56 3PX -0.02214 0.27867 -0.05346 -0.00001 -0.05726 57 3PY 0.04973 -0.04377 0.42346 0.00005 0.13352 58 3PZ -0.00002 -0.00001 0.00005 0.59745 -0.00005 59 4XX 0.00329 0.01090 0.00355 0.00000 0.00209 60 4YY -0.00756 -0.00058 -0.04043 0.00000 -0.01624 61 4ZZ -0.01113 -0.00127 0.00638 0.00002 -0.01137 62 4XY 0.00458 -0.02448 0.00773 0.00000 0.00689 63 4XZ 0.00000 0.00001 0.00000 0.01239 0.00000 64 4YZ 0.00000 0.00000 0.00001 -0.03148 0.00000 65 7 O 1S -0.00197 0.00967 -0.01002 0.00000 -0.01260 66 2S 0.00477 -0.01725 0.02557 0.00001 0.02606 67 2PX -0.01724 -0.01427 0.00514 -0.00002 -0.07526 68 2PY -0.02558 -0.00516 0.13445 0.00000 -0.05775 69 2PZ 0.00001 -0.00002 -0.00001 0.05179 0.00003 70 3S 0.02605 -0.07526 0.05774 0.00005 0.07974 71 3PX -0.02319 -0.00107 0.00393 -0.00003 -0.05950 72 3PY -0.01152 -0.01110 0.10569 0.00001 -0.02906 73 3PZ 0.00001 -0.00003 0.00000 0.04855 0.00003 74 4XX -0.00035 0.00434 0.00509 0.00000 -0.00069 75 4YY -0.00131 -0.00079 -0.00218 0.00000 -0.00516 76 4ZZ 0.00068 0.00221 -0.00063 0.00000 0.00060 77 4XY -0.00257 -0.00015 0.00358 0.00000 -0.00398 78 4XZ 0.00000 0.00000 0.00000 -0.00075 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00107 0.00000 80 8 H 1S -0.03291 -0.03918 -0.01856 -0.00001 -0.07335 81 2S -0.03835 -0.06698 -0.02062 -0.00003 -0.07330 82 9 H 1S 0.01095 0.03015 -0.02530 0.00000 0.01169 83 2S 0.01111 0.05089 -0.06065 -0.00001 0.00195 56 57 58 59 60 56 3PX 0.14806 57 3PY -0.04309 0.27426 58 3PZ -0.00001 0.00004 0.43485 59 4XX 0.00554 0.00178 0.00000 0.00093 60 4YY 0.00180 -0.02565 0.00000 -0.00030 0.00287 61 4ZZ -0.00078 0.00413 0.00001 0.00007 -0.00024 62 4XY -0.01290 0.00583 0.00000 -0.00029 -0.00030 63 4XZ 0.00000 0.00000 0.00836 0.00000 0.00000 64 4YZ 0.00000 0.00000 -0.02187 0.00000 0.00000 65 7 O 1S 0.01128 -0.00435 0.00000 0.00019 0.00042 66 2S -0.02319 0.01152 0.00001 -0.00035 -0.00131 67 2PX -0.00107 0.01109 -0.00002 0.00434 -0.00079 68 2PY -0.00394 0.10569 0.00000 -0.00509 0.00218 69 2PZ -0.00004 -0.00001 0.04855 0.00000 0.00000 70 3S -0.05950 0.02905 0.00004 -0.00069 -0.00516 71 3PX 0.00349 0.00739 -0.00003 0.00223 0.00008 72 3PY -0.00740 0.08067 0.00001 -0.00307 0.00013 73 3PZ -0.00003 -0.00001 0.04751 0.00000 0.00000 74 4XX 0.00223 0.00307 0.00000 0.00029 -0.00040 75 4YY 0.00008 -0.00013 0.00000 -0.00040 0.00085 76 4ZZ 0.00143 -0.00061 0.00000 0.00014 -0.00014 77 4XY -0.00008 0.00280 0.00000 0.00000 -0.00017 78 4XZ 0.00000 0.00000 -0.00091 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00041 0.00000 0.00000 80 8 H 1S -0.02030 -0.01079 -0.00001 0.00695 0.00026 81 2S -0.03336 -0.00947 -0.00002 0.00305 0.00158 82 9 H 1S 0.01896 -0.01817 0.00000 -0.00079 0.00121 83 2S 0.03085 -0.04103 -0.00001 -0.00061 0.00346 61 62 63 64 65 61 4ZZ 0.00055 62 4XY 0.00017 0.00160 63 4XZ 0.00000 0.00000 0.00053 64 4YZ 0.00000 0.00000 -0.00048 0.00136 65 7 O 1S -0.00015 -0.00109 0.00000 0.00000 2.07588 66 2S 0.00068 0.00257 0.00000 0.00000 -0.17900 67 2PX 0.00221 0.00015 0.00000 0.00000 0.01243 68 2PY 0.00063 0.00358 0.00000 0.00000 0.04018 69 2PZ 0.00000 0.00000 -0.00075 -0.00107 0.00001 70 3S 0.00060 0.00398 0.00000 0.00000 -0.24437 71 3PX 0.00143 0.00008 0.00000 0.00000 0.01150 72 3PY 0.00061 0.00280 0.00000 0.00000 0.02559 73 3PZ 0.00000 0.00000 -0.00091 -0.00041 0.00001 74 4XX 0.00014 0.00000 0.00000 0.00000 -0.01792 75 4YY -0.00014 0.00017 0.00000 0.00000 -0.01287 76 4ZZ 0.00005 -0.00004 0.00000 0.00000 -0.01114 77 4XY 0.00004 -0.00038 0.00000 0.00000 0.00209 78 4XZ 0.00000 0.00000 0.00031 0.00003 0.00000 79 4YZ 0.00000 0.00000 -0.00003 -0.00017 0.00000 80 8 H 1S 0.00090 0.00453 0.00000 0.00000 -0.00337 81 2S 0.00165 0.00583 0.00000 0.00000 -0.00278 82 9 H 1S 0.00050 0.00134 0.00000 0.00000 0.01522 83 2S 0.00007 0.00019 0.00000 0.00000 0.01810 66 67 68 69 70 66 2S 0.50760 67 2PX -0.02313 0.53299 68 2PY -0.07713 0.04110 0.65685 69 2PZ -0.00002 0.00000 -0.00005 0.82965 70 3S 0.59167 -0.07289 -0.20874 -0.00007 0.73385 71 3PX -0.02213 0.27866 0.05345 0.00000 -0.05725 72 3PY -0.04974 0.04376 0.42347 -0.00004 -0.13353 73 3PZ -0.00002 0.00001 -0.00004 0.59745 -0.00004 74 4XX 0.00329 0.01090 -0.00355 0.00000 0.00209 75 4YY -0.00756 -0.00058 0.04044 0.00000 -0.01625 76 4ZZ -0.01113 -0.00127 -0.00638 0.00001 -0.01137 77 4XY -0.00458 0.02448 0.00773 0.00000 -0.00689 78 4XZ 0.00000 0.00001 0.00000 0.01239 0.00000 79 4YZ 0.00000 0.00000 0.00001 0.03148 0.00000 80 8 H 1S 0.01095 0.03015 0.02530 0.00001 0.01169 81 2S 0.01111 0.05089 0.06065 0.00000 0.00195 82 9 H 1S -0.03291 -0.03918 0.01855 -0.00001 -0.07335 83 2S -0.03835 -0.06698 0.02061 -0.00003 -0.07330 71 72 73 74 75 71 3PX 0.14805 72 3PY 0.04308 0.27427 73 3PZ 0.00000 -0.00003 0.43485 74 4XX 0.00554 -0.00178 0.00000 0.00093 75 4YY 0.00180 0.02566 0.00000 -0.00030 0.00287 76 4ZZ -0.00078 -0.00413 0.00001 0.00007 -0.00024 77 4XY 0.01290 0.00583 0.00000 0.00029 0.00030 78 4XZ 0.00000 0.00000 0.00836 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.02187 0.00000 0.00000 80 8 H 1S 0.01896 0.01817 0.00001 -0.00079 0.00121 81 2S 0.03084 0.04104 0.00000 -0.00061 0.00346 82 9 H 1S -0.02030 0.01079 -0.00001 0.00695 0.00026 83 2S -0.03336 0.00947 -0.00003 0.00305 0.00158 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 0.00050 -0.00134 0.00000 0.00000 0.21474 81 2S 0.00007 -0.00019 0.00000 0.00000 0.14907 82 9 H 1S 0.00090 -0.00453 0.00000 0.00000 -0.00423 83 2S 0.00165 -0.00583 0.00000 0.00000 0.00138 81 82 83 81 2S 0.11772 82 9 H 1S 0.00138 0.21474 83 2S 0.00615 0.14907 0.11772 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05138 2 2S -0.01448 0.33614 3 2PX 0.00000 0.00000 0.33769 4 2PY 0.00000 0.00000 0.00000 0.42982 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.39578 6 3S -0.02665 0.20272 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.04787 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.05530 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.15177 10 4XX -0.00137 -0.00140 0.00000 0.00000 0.00000 11 4YY -0.00158 0.00216 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 C 1S 0.00000 -0.00087 0.00000 -0.00374 0.00000 17 2S -0.00087 0.01696 0.00000 0.05024 0.00000 18 2PX 0.00000 0.00000 0.00537 0.00000 0.00000 19 2PY -0.00374 0.05024 0.00000 0.10186 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.03866 21 3S -0.00048 0.01111 0.00000 0.03741 0.00000 22 3PX 0.00000 0.00000 0.00814 0.00000 0.00000 23 3PY -0.00097 0.01338 0.00000 0.01205 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.05311 25 4XX 0.00001 -0.00098 0.00000 -0.00223 0.00000 26 4YY -0.00027 0.00315 0.00000 0.00255 0.00000 27 4ZZ 0.00000 -0.00041 0.00000 -0.00096 0.00000 28 4XY 0.00000 0.00000 0.00170 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 0.00357 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 -0.00258 -0.00108 0.00000 37 3PX 0.00030 -0.00346 -0.00404 -0.00128 0.00000 38 3PY 0.00001 -0.00022 -0.00309 -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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00015 0.00044 0.00001 0.00020 48 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 2S 0.00000 0.00015 0.00044 0.00001 0.00020 50 6 O 1S 0.00000 -0.00005 -0.00068 -0.00006 0.00000 51 2S -0.00002 0.00058 0.01288 0.00169 0.00000 52 2PX -0.00032 0.01595 0.05095 0.01027 0.00000 53 2PY -0.00005 0.00270 0.01004 -0.00065 0.00000 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.00264 55 3S 0.00014 -0.00588 0.01742 -0.00356 0.00000 56 3PX -0.00346 0.03151 0.04372 0.01243 0.00000 57 3PY -0.00087 0.00795 0.01570 -0.00399 0.00000 58 3PZ 0.00000 0.00000 0.00000 0.00000 0.00113 59 4XX -0.00020 0.00269 0.00022 0.00172 0.00000 60 4YY 0.00000 0.00015 0.00114 0.00000 0.00000 61 4ZZ 0.00000 -0.00037 -0.00048 0.00012 0.00000 62 4XY -0.00012 0.00137 0.00298 0.00022 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00155 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00038 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 -0.00070 0.00031 -0.00297 0.00000 72 3PY 0.00012 -0.00350 -0.00196 -0.00283 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 -0.00250 0.03963 0.04711 0.05354 0.00000 81 2S -0.00182 0.02165 0.02558 0.03022 0.00000 82 9 H 1S 0.00000 -0.00018 -0.00002 -0.00048 0.00000 83 2S 0.00020 -0.00338 -0.00075 -0.00694 0.00000 6 7 8 9 10 6 3S 0.22813 7 3PX 0.00000 0.03427 8 3PY 0.00000 0.00000 0.03056 9 3PZ 0.00000 0.00000 0.00000 0.18196 10 4XX -0.00285 0.00000 0.00000 0.00000 0.00258 11 4YY 0.00270 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 C 1S -0.00048 0.00000 -0.00097 0.00000 0.00001 17 2S 0.01111 0.00000 0.01338 0.00000 -0.00098 18 2PX 0.00000 0.00814 0.00000 0.00000 0.00000 19 2PY 0.03741 0.00000 0.01205 0.00000 -0.00223 20 2PZ 0.00000 0.00000 0.00000 0.05311 0.00000 21 3S -0.01223 0.00000 0.00488 0.00000 -0.00218 22 3PX 0.00000 0.00358 0.00000 0.00000 0.00000 23 3PY 0.00488 0.00000 0.00050 0.00000 -0.00160 24 3PZ 0.00000 0.00000 0.00000 0.08428 0.00000 25 4XX -0.00218 0.00000 -0.00160 0.00000 0.00004 26 4YY 0.00251 0.00000 0.00074 0.00000 0.00001 27 4ZZ -0.00050 0.00000 -0.00048 0.00000 0.00001 28 4XY 0.00000 0.00039 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 0.00221 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 -0.00515 -0.00382 0.00048 0.00000 0.00027 34 2PY 0.00049 -0.00274 -0.00085 0.00000 0.00002 35 2PZ 0.00000 0.00000 0.00000 -0.00055 0.00000 36 3S -0.00080 -0.00077 -0.00144 0.00000 0.00000 37 3PX -0.00854 -0.00349 0.00009 0.00000 0.00057 38 3PY 0.00093 -0.00256 -0.00090 0.00000 -0.00015 39 3PZ 0.00000 0.00000 0.00000 -0.00456 0.00000 40 4XX -0.00006 0.00066 -0.00001 0.00000 0.00002 41 4YY -0.00020 -0.00070 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 H 1S 0.00014 0.00029 -0.00005 0.00008 0.00000 47 2S 0.00100 0.00140 -0.00010 0.00154 -0.00003 48 5 H 1S 0.00014 0.00029 -0.00005 0.00008 0.00000 49 2S 0.00100 0.00140 -0.00010 0.00154 -0.00003 50 6 O 1S 0.00112 0.00050 -0.00039 0.00000 -0.00012 51 2S -0.01795 -0.00761 0.00436 0.00000 0.00277 52 2PX 0.00811 0.00752 0.00311 0.00000 0.00395 53 2PY 0.00237 -0.00104 0.00401 0.00000 0.00253 54 2PZ 0.00000 0.00000 0.00000 0.00215 0.00000 55 3S -0.05057 -0.01442 0.00534 0.00000 0.00332 56 3PX 0.01527 0.00518 0.00406 0.00000 0.00398 57 3PY 0.00687 -0.00163 0.01063 0.00000 0.00326 58 3PZ 0.00000 0.00000 0.00000 -0.00514 0.00000 59 4XX 0.00254 -0.00026 0.00056 0.00000 0.00012 60 4YY 0.00020 -0.00004 -0.00027 0.00000 0.00024 61 4ZZ -0.00029 0.00028 0.00008 0.00000 -0.00006 62 4XY 0.00037 0.00014 0.00013 0.00000 0.00015 63 4XZ 0.00000 0.00000 0.00000 0.00097 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00020 0.00000 65 7 O 1S -0.00013 0.00001 -0.00015 0.00000 0.00000 66 2S 0.00197 0.00021 0.00202 0.00000 0.00000 67 2PX -0.00027 0.00057 -0.00062 0.00000 0.00000 68 2PY -0.00407 0.00242 -0.00307 0.00000 0.00000 69 2PZ 0.00000 0.00000 0.00000 -0.00351 0.00000 70 3S 0.01165 -0.00331 0.00947 0.00000 -0.00011 71 3PX -0.00131 0.00074 -0.00221 0.00000 -0.00003 72 3PY -0.01604 0.00657 -0.00737 0.00000 -0.00016 73 3PZ 0.00000 0.00000 0.00000 -0.01833 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 0.05038 0.02100 0.01572 0.00000 0.00006 81 2S 0.03783 0.01495 0.01378 0.00000 0.00013 82 9 H 1S -0.00351 -0.00032 -0.00341 0.00000 0.00001 83 2S -0.01230 -0.00075 -0.00827 0.00000 0.00044 11 12 13 14 15 11 4YY 0.00110 12 4ZZ 0.00004 0.00117 13 4XY 0.00000 0.00000 0.00268 14 4XZ 0.00000 0.00000 0.00000 0.00120 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00111 16 2 C 1S -0.00027 0.00000 0.00000 0.00000 0.00000 17 2S 0.00315 -0.00041 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00170 0.00000 0.00000 19 2PY 0.00255 -0.00096 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00357 21 3S 0.00251 -0.00050 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00039 0.00000 0.00000 23 3PY 0.00074 -0.00048 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00221 25 4XX 0.00001 0.00001 0.00000 0.00000 0.00000 26 4YY -0.00006 -0.00007 0.00000 0.00000 0.00000 27 4ZZ -0.00007 0.00002 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 -0.00038 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00003 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00022 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 -0.00021 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00001 0.00000 -0.00001 -0.00005 0.00001 48 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 2S 0.00001 0.00000 -0.00001 -0.00005 0.00001 50 6 O 1S 0.00001 0.00000 -0.00009 0.00000 0.00000 51 2S -0.00022 -0.00010 0.00165 0.00000 0.00000 52 2PX -0.00066 -0.00042 0.00276 0.00000 0.00000 53 2PY 0.00014 -0.00006 0.00022 0.00000 0.00000 54 2PZ 0.00000 0.00000 0.00000 0.00260 0.00058 55 3S -0.00039 -0.00044 0.00205 0.00000 0.00000 56 3PX -0.00197 -0.00196 0.00095 0.00000 0.00000 57 3PY -0.00060 -0.00038 0.00096 0.00000 0.00000 58 3PZ 0.00000 0.00000 0.00000 0.00431 0.00107 59 4XX 0.00001 -0.00007 0.00001 0.00000 0.00000 60 4YY -0.00004 0.00000 0.00002 0.00000 0.00000 61 4ZZ 0.00001 0.00002 -0.00001 0.00000 0.00000 62 4XY 0.00001 -0.00005 -0.00005 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00011 -0.00001 64 4YZ 0.00000 0.00000 0.00000 0.00013 -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 0.00003 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 0.00015 0.00002 0.00004 0.00000 0.00000 71 3PX 0.00022 0.00000 0.00024 0.00000 0.00000 72 3PY 0.00045 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 0.00111 -0.00077 0.00499 0.00000 0.00000 81 2S 0.00090 -0.00059 0.00093 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 16 17 18 19 20 16 2 C 1S 2.05138 17 2S -0.01448 0.33614 18 2PX 0.00000 0.00000 0.33770 19 2PY 0.00000 0.00000 0.00000 0.42981 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.39578 21 3S -0.02665 0.20272 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.04787 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.05530 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.15177 25 4XX -0.00137 -0.00140 0.00000 0.00000 0.00000 26 4YY -0.00158 0.00216 0.00000 0.00000 0.00000 27 4ZZ -0.00085 -0.01278 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00013 -0.00031 -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 -0.00258 -0.00107 0.00000 37 3PX 0.00030 -0.00346 -0.00404 -0.00128 0.00000 38 3PY 0.00001 -0.00022 -0.00308 -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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00015 0.00044 0.00001 0.00020 48 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 2S 0.00000 0.00015 0.00044 0.00001 0.00020 50 6 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S 0.00000 -0.00003 -0.00006 -0.00008 0.00000 52 2PX 0.00000 -0.00004 0.00005 -0.00027 0.00000 53 2PY 0.00000 -0.00017 -0.00013 -0.00030 0.00000 54 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00012 55 3S -0.00001 -0.00006 -0.00207 0.00114 0.00000 56 3PX 0.00003 -0.00070 0.00031 -0.00297 0.00000 57 3PY 0.00012 -0.00350 -0.00196 -0.00283 0.00000 58 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00379 59 4XX 0.00000 -0.00001 0.00001 -0.00003 0.00000 60 4YY 0.00000 -0.00003 0.00001 -0.00005 0.00000 61 4ZZ 0.00000 0.00000 0.00000 -0.00002 0.00000 62 4XY 0.00000 0.00004 0.00003 0.00016 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00002 64 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 65 7 O 1S 0.00000 -0.00005 -0.00068 -0.00006 0.00000 66 2S -0.00002 0.00058 0.01288 0.00169 0.00000 67 2PX -0.00032 0.01595 0.05094 0.01027 0.00000 68 2PY -0.00005 0.00270 0.01005 -0.00065 0.00000 69 2PZ 0.00000 0.00000 0.00000 0.00000 0.00264 70 3S 0.00014 -0.00588 0.01742 -0.00356 0.00000 71 3PX -0.00346 0.03151 0.04371 0.01244 0.00000 72 3PY -0.00087 0.00795 0.01570 -0.00399 0.00000 73 3PZ 0.00000 0.00000 0.00000 0.00000 0.00113 74 4XX -0.00020 0.00269 0.00022 0.00172 0.00000 75 4YY 0.00000 0.00015 0.00114 0.00000 0.00000 76 4ZZ 0.00000 -0.00037 -0.00048 0.00012 0.00000 77 4XY -0.00012 0.00137 0.00298 0.00022 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00155 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00038 80 8 H 1S 0.00000 -0.00018 -0.00002 -0.00048 0.00000 81 2S 0.00020 -0.00338 -0.00075 -0.00694 0.00000 82 9 H 1S -0.00250 0.03963 0.04711 0.05354 0.00000 83 2S -0.00182 0.02165 0.02558 0.03021 0.00000 21 22 23 24 25 21 3S 0.22813 22 3PX 0.00000 0.03427 23 3PY 0.00000 0.00000 0.03055 24 3PZ 0.00000 0.00000 0.00000 0.18196 25 4XX -0.00285 0.00000 0.00000 0.00000 0.00258 26 4YY 0.00270 0.00000 0.00000 0.00000 -0.00038 27 4ZZ -0.00704 0.00000 0.00000 0.00000 -0.00005 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00006 0.00013 0.00005 0.00000 0.00000 32 2S -0.00113 -0.00091 -0.00057 0.00000 0.00004 33 2PX -0.00515 -0.00383 0.00048 0.00000 0.00027 34 2PY 0.00049 -0.00274 -0.00085 0.00000 0.00002 35 2PZ 0.00000 0.00000 0.00000 -0.00055 0.00000 36 3S -0.00081 -0.00077 -0.00144 0.00000 0.00000 37 3PX -0.00854 -0.00349 0.00009 0.00000 0.00057 38 3PY 0.00093 -0.00256 -0.00090 0.00000 -0.00015 39 3PZ 0.00000 0.00000 0.00000 -0.00456 0.00000 40 4XX -0.00006 0.00066 -0.00001 0.00000 0.00002 41 4YY -0.00020 -0.00070 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 H 1S 0.00014 0.00029 -0.00005 0.00008 0.00000 47 2S 0.00100 0.00140 -0.00010 0.00154 -0.00003 48 5 H 1S 0.00014 0.00029 -0.00005 0.00008 0.00000 49 2S 0.00100 0.00140 -0.00010 0.00154 -0.00003 50 6 O 1S -0.00013 0.00001 -0.00015 0.00000 0.00000 51 2S 0.00197 0.00021 0.00202 0.00000 0.00000 52 2PX -0.00027 0.00057 -0.00062 0.00000 0.00000 53 2PY -0.00407 0.00242 -0.00307 0.00000 0.00000 54 2PZ 0.00000 0.00000 0.00000 -0.00351 0.00000 55 3S 0.01165 -0.00330 0.00947 0.00000 -0.00011 56 3PX -0.00131 0.00074 -0.00221 0.00000 -0.00003 57 3PY -0.01604 0.00657 -0.00737 0.00000 -0.00016 58 3PZ 0.00000 0.00000 0.00000 -0.01833 0.00000 59 4XX -0.00004 0.00013 -0.00016 0.00000 0.00000 60 4YY -0.00060 0.00031 -0.00036 0.00000 0.00000 61 4ZZ -0.00005 -0.00004 -0.00012 0.00000 0.00000 62 4XY 0.00005 0.00006 0.00008 0.00000 -0.00001 63 4XZ 0.00000 0.00000 0.00000 0.00012 0.00000 64 4YZ 0.00000 0.00000 0.00000 -0.00012 0.00000 65 7 O 1S 0.00112 0.00050 -0.00039 0.00000 -0.00012 66 2S -0.01795 -0.00761 0.00436 0.00000 0.00277 67 2PX 0.00811 0.00752 0.00311 0.00000 0.00394 68 2PY 0.00237 -0.00104 0.00401 0.00000 0.00253 69 2PZ 0.00000 0.00000 0.00000 0.00215 0.00000 70 3S -0.05057 -0.01442 0.00534 0.00000 0.00332 71 3PX 0.01527 0.00518 0.00406 0.00000 0.00398 72 3PY 0.00687 -0.00163 0.01063 0.00000 0.00326 73 3PZ 0.00000 0.00000 0.00000 -0.00514 0.00000 74 4XX 0.00254 -0.00026 0.00056 0.00000 0.00012 75 4YY 0.00020 -0.00004 -0.00027 0.00000 0.00024 76 4ZZ -0.00029 0.00028 0.00008 0.00000 -0.00006 77 4XY 0.00037 0.00014 0.00013 0.00000 0.00015 78 4XZ 0.00000 0.00000 0.00000 0.00097 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00020 0.00000 80 8 H 1S -0.00351 -0.00032 -0.00341 0.00000 0.00001 81 2S -0.01230 -0.00075 -0.00827 0.00000 0.00044 82 9 H 1S 0.05038 0.02101 0.01572 0.00000 0.00006 83 2S 0.03783 0.01495 0.01378 0.00000 0.00013 26 27 28 29 30 26 4YY 0.00110 27 4ZZ 0.00004 0.00117 28 4XY 0.00000 0.00000 0.00268 29 4XZ 0.00000 0.00000 0.00000 0.00120 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00111 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 -0.00021 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00001 0.00000 -0.00001 -0.00005 0.00001 48 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 2S 0.00001 0.00000 -0.00001 -0.00005 0.00001 50 6 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S 0.00001 0.00000 0.00000 0.00000 0.00000 52 2PX 0.00002 0.00000 0.00003 0.00000 0.00000 53 2PY 0.00003 0.00000 0.00003 0.00000 0.00000 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 3S 0.00015 0.00002 0.00004 0.00000 0.00000 56 3PX 0.00022 0.00000 0.00024 0.00000 0.00000 57 3PY 0.00045 0.00001 0.00028 0.00000 0.00000 58 3PZ 0.00000 0.00000 0.00000 0.00010 -0.00006 59 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YY 0.00000 0.00000 0.00001 0.00000 0.00000 61 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 4XY 0.00001 0.00000 0.00001 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 7 O 1S 0.00001 0.00000 -0.00009 0.00000 0.00000 66 2S -0.00022 -0.00010 0.00165 0.00000 0.00000 67 2PX -0.00066 -0.00042 0.00276 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 0.00058 70 3S -0.00039 -0.00044 0.00205 0.00000 0.00000 71 3PX -0.00197 -0.00196 0.00095 0.00000 0.00000 72 3PY -0.00060 -0.00038 0.00096 0.00000 0.00000 73 3PZ 0.00000 0.00000 0.00000 0.00431 0.00107 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 0.00000 0.00000 0.00003 0.00000 0.00000 81 2S -0.00034 0.00005 0.00016 0.00000 0.00000 82 9 H 1S 0.00111 -0.00077 0.00499 0.00000 0.00000 83 2S 0.00090 -0.00059 0.00093 0.00000 0.00000 31 32 33 34 35 31 3 C 1S 2.05010 32 2S -0.01458 0.34638 33 2PX 0.00000 0.00000 0.37407 34 2PY 0.00000 0.00000 0.00000 0.28525 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.47081 36 3S -0.02829 0.21666 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.07911 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.04371 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.08738 40 4XX -0.00131 -0.00163 0.00000 0.00000 0.00000 41 4YY -0.00101 -0.00781 0.00000 0.00000 0.00000 42 4ZZ -0.00153 0.00250 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S -0.00194 0.03431 0.02629 0.00000 0.07487 47 2S -0.00113 0.01729 0.01396 0.00000 0.04588 48 5 H 1S -0.00194 0.03431 0.02624 0.00000 0.07493 49 2S -0.00113 0.01729 0.01393 0.00000 0.04591 50 6 O 1S 0.00000 0.00000 -0.00019 -0.00032 0.00000 51 2S 0.00000 -0.00013 0.00408 0.00673 0.00000 52 2PX -0.00007 0.00439 0.00438 0.01851 0.00000 53 2PY -0.00015 0.01050 0.02029 0.02102 0.00000 54 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00021 55 3S 0.00083 -0.01333 0.00597 0.00712 0.00000 56 3PX -0.00059 0.00603 0.00022 0.02074 0.00000 57 3PY -0.00262 0.02648 0.03014 0.02010 0.00000 58 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00482 59 4XX -0.00001 0.00010 -0.00057 -0.00014 0.00000 60 4YY -0.00013 0.00245 0.00348 0.00180 0.00000 61 4ZZ 0.00000 -0.00015 -0.00023 -0.00022 0.00000 62 4XY -0.00011 0.00147 0.00019 0.00110 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00059 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00072 65 7 O 1S 0.00000 0.00000 -0.00019 -0.00032 0.00000 66 2S 0.00000 -0.00013 0.00408 0.00673 0.00000 67 2PX -0.00007 0.00439 0.00438 0.01852 0.00000 68 2PY -0.00015 0.01049 0.02029 0.02101 0.00000 69 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00021 70 3S 0.00083 -0.01333 0.00597 0.00712 0.00000 71 3PX -0.00059 0.00603 0.00022 0.02074 0.00000 72 3PY -0.00262 0.02648 0.03014 0.02009 0.00000 73 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00482 74 4XX -0.00001 0.00010 -0.00057 -0.00014 0.00000 75 4YY -0.00013 0.00245 0.00348 0.00180 0.00000 76 4ZZ 0.00000 -0.00015 -0.00023 -0.00022 0.00000 77 4XY -0.00011 0.00148 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 0.23702 37 3PX 0.00000 0.05600 38 3PY 0.00000 0.00000 0.02865 39 3PZ 0.00000 0.00000 0.00000 0.06526 40 4XX -0.00090 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 H 1S 0.04250 0.01512 0.00000 0.02898 -0.00036 47 2S 0.02555 0.01202 0.00000 0.01910 -0.00037 48 5 H 1S 0.04251 0.01509 0.00000 0.02900 -0.00036 49 2S 0.02555 0.01198 0.00000 0.01911 -0.00037 50 6 O 1S 0.00102 0.00017 -0.00013 0.00000 0.00000 51 2S -0.01578 -0.00211 0.00059 0.00000 -0.00006 52 2PX 0.00278 -0.00089 0.00951 0.00000 -0.00037 53 2PY 0.00956 0.00871 0.00122 0.00000 0.00131 54 2PZ 0.00000 0.00000 0.00000 0.00880 0.00000 55 3S -0.05856 -0.00592 -0.00277 0.00000 -0.00114 56 3PX 0.00149 -0.00358 0.01284 0.00000 -0.00091 57 3PY 0.02158 0.01427 0.00005 0.00000 0.00271 58 3PZ 0.00000 0.00000 0.00000 0.02204 0.00000 59 4XX 0.00034 -0.00068 -0.00009 0.00000 0.00000 60 4YY 0.00275 0.00176 0.00042 0.00000 0.00022 61 4ZZ 0.00006 -0.00011 0.00003 0.00000 -0.00001 62 4XY 0.00051 -0.00002 0.00010 0.00000 -0.00007 63 4XZ 0.00000 0.00000 0.00000 0.00014 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00061 0.00000 65 7 O 1S 0.00102 0.00017 -0.00013 0.00000 0.00000 66 2S -0.01578 -0.00211 0.00059 0.00000 -0.00006 67 2PX 0.00278 -0.00089 0.00951 0.00000 -0.00037 68 2PY 0.00956 0.00871 0.00122 0.00000 0.00131 69 2PZ 0.00000 0.00000 0.00000 0.00880 0.00000 70 3S -0.05856 -0.00592 -0.00277 0.00000 -0.00114 71 3PX 0.00149 -0.00358 0.01284 0.00000 -0.00091 72 3PY 0.02158 0.01427 0.00005 0.00000 0.00271 73 3PZ 0.00000 0.00000 0.00000 0.02204 0.00000 74 4XX 0.00034 -0.00068 -0.00009 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 0.00013 0.00025 0.00017 0.00000 0.00000 83 2S 0.00134 0.00238 0.00120 0.00000 0.00000 41 42 43 44 45 41 4YY 0.00324 42 4ZZ -0.00059 0.00192 43 4XY 0.00000 0.00000 0.00330 44 4XZ 0.00000 0.00000 0.00000 0.00307 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00135 46 4 H 1S -0.00139 0.00352 0.00000 0.00457 0.00000 47 2S -0.00258 0.00274 0.00000 0.00127 0.00000 48 5 H 1S -0.00139 0.00353 0.00000 0.00456 0.00000 49 2S -0.00258 0.00275 0.00000 0.00127 0.00000 50 6 O 1S -0.00006 0.00000 -0.00007 0.00000 0.00000 51 2S 0.00169 -0.00014 0.00171 0.00000 0.00000 52 2PX 0.00255 -0.00019 0.00089 0.00000 0.00000 53 2PY -0.00032 -0.00023 0.00408 0.00000 0.00000 54 2PZ 0.00000 0.00000 0.00000 0.00113 0.00130 55 3S 0.00554 -0.00142 0.00145 0.00000 0.00000 56 3PX 0.00374 -0.00111 0.00006 0.00000 0.00000 57 3PY -0.00054 -0.00146 0.00193 0.00000 0.00000 58 3PZ 0.00000 0.00000 0.00000 0.00233 0.00244 59 4XX -0.00018 0.00004 0.00000 0.00000 0.00000 60 4YY -0.00004 -0.00006 0.00030 0.00000 0.00000 61 4ZZ -0.00002 0.00002 -0.00004 0.00000 0.00000 62 4XY 0.00018 -0.00002 0.00003 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 -0.00005 -0.00005 64 4YZ 0.00000 0.00000 0.00000 0.00008 0.00012 65 7 O 1S -0.00006 0.00000 -0.00007 0.00000 0.00000 66 2S 0.00169 -0.00014 0.00171 0.00000 0.00000 67 2PX 0.00255 -0.00019 0.00089 0.00000 0.00000 68 2PY -0.00032 -0.00023 0.00408 0.00000 0.00000 69 2PZ 0.00000 0.00000 0.00000 0.00113 0.00130 70 3S 0.00554 -0.00142 0.00145 0.00000 0.00000 71 3PX 0.00374 -0.00111 0.00006 0.00000 0.00000 72 3PY -0.00054 -0.00146 0.00193 0.00000 0.00000 73 3PZ 0.00000 0.00000 0.00000 0.00233 0.00244 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 -0.00005 -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 H 1S 0.22296 47 2S 0.11367 0.16748 48 5 H 1S -0.00057 -0.01039 0.22296 49 2S -0.01039 -0.03970 0.11368 0.16755 50 6 O 1S 0.00000 0.00004 0.00000 0.00004 2.07588 51 2S -0.00004 -0.00065 -0.00004 -0.00065 -0.04183 52 2PX -0.00008 -0.00150 -0.00008 -0.00150 0.00000 53 2PY -0.00004 -0.00117 -0.00004 -0.00117 0.00000 54 2PZ -0.00013 -0.00384 -0.00013 -0.00385 0.00000 55 3S -0.00168 -0.00274 -0.00168 -0.00274 -0.04088 56 3PX -0.00161 -0.00430 -0.00161 -0.00430 0.00000 57 3PY -0.00062 -0.00369 -0.00062 -0.00368 0.00000 58 3PZ -0.00325 -0.01648 -0.00326 -0.01651 0.00000 59 4XX 0.00004 0.00030 0.00004 0.00030 -0.00060 60 4YY 0.00000 -0.00026 0.00000 -0.00026 -0.00043 61 4ZZ 0.00000 0.00005 0.00000 0.00005 -0.00037 62 4XY 0.00002 -0.00002 0.00002 -0.00002 0.00000 63 4XZ 0.00005 0.00016 0.00005 0.00016 0.00000 64 4YZ 0.00001 -0.00006 0.00001 -0.00006 0.00000 65 7 O 1S 0.00000 0.00004 0.00000 0.00004 0.00000 66 2S -0.00005 -0.00065 -0.00004 -0.00065 0.00000 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 -0.00274 -0.00168 -0.00274 -0.00001 71 3PX -0.00161 -0.00430 -0.00161 -0.00430 0.00000 72 3PY -0.00062 -0.00368 -0.00062 -0.00368 0.00002 73 3PZ -0.00325 -0.01648 -0.00326 -0.01651 0.00000 74 4XX 0.00004 0.00030 0.00004 0.00030 0.00000 75 4YY 0.00000 -0.00026 0.00000 -0.00026 0.00000 76 4ZZ 0.00000 0.00005 0.00000 0.00005 0.00000 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 51 52 53 54 55 51 2S 0.50760 52 2PX 0.00000 0.53299 53 2PY 0.00000 0.00000 0.65684 54 2PZ 0.00000 0.00000 0.00000 0.82965 55 3S 0.45183 0.00000 0.00000 0.00000 0.73385 56 3PX 0.00000 0.13976 0.00000 0.00000 0.00000 57 3PY 0.00000 0.00000 0.21237 0.00000 0.00000 58 3PZ 0.00000 0.00000 0.00000 0.29963 0.00000 59 4XX 0.00180 0.00000 0.00000 0.00000 0.00146 60 4YY -0.00413 0.00000 0.00000 0.00000 -0.01136 61 4ZZ -0.00609 0.00000 0.00000 0.00000 -0.00795 62 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 7 O 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 66 2S 0.00000 0.00000 0.00000 0.00000 0.00033 67 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 2PY 0.00000 0.00000 -0.00007 0.00000 -0.00098 69 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 3S 0.00033 0.00000 -0.00098 0.00000 0.00578 71 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 72 3PY -0.00053 0.00000 -0.00578 0.00000 -0.00483 73 3PZ 0.00000 0.00000 0.00000 0.00036 0.00000 74 4XX 0.00000 0.00000 0.00000 0.00000 -0.00001 75 4YY 0.00000 0.00000 0.00001 0.00000 -0.00026 76 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00001 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 -0.01498 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 56 57 58 59 60 56 3PX 0.14806 57 3PY 0.00000 0.27426 58 3PZ 0.00000 0.00000 0.43485 59 4XX 0.00000 0.00000 0.00000 0.00093 60 4YY 0.00000 0.00000 0.00000 -0.00010 0.00287 61 4ZZ 0.00000 0.00000 0.00000 0.00002 -0.00008 62 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 7 O 1S 0.00000 0.00002 0.00000 0.00000 0.00000 66 2S 0.00000 -0.00053 0.00000 0.00000 0.00000 67 2PX -0.00001 0.00000 0.00000 0.00000 0.00000 68 2PY 0.00000 -0.00578 0.00000 0.00000 0.00001 69 2PZ 0.00000 0.00000 0.00036 0.00000 0.00000 70 3S 0.00000 -0.00482 0.00000 -0.00001 -0.00026 71 3PX 0.00025 0.00000 0.00000 0.00000 0.00000 72 3PY 0.00000 -0.02484 0.00000 -0.00015 0.00002 73 3PZ 0.00000 0.00000 0.00344 0.00000 0.00000 74 4XX 0.00000 -0.00015 0.00000 0.00000 0.00000 75 4YY 0.00000 0.00002 0.00000 0.00000 0.00003 76 4ZZ 0.00000 0.00003 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 0.00001 0.00000 0.00000 80 8 H 1S -0.00244 -0.00018 0.00000 0.00015 0.00000 81 2S -0.01024 -0.00040 0.00000 0.00044 0.00013 82 9 H 1S 0.00002 0.00003 0.00000 0.00000 0.00000 83 2S 0.00083 0.00141 0.00000 0.00000 0.00003 61 62 63 64 65 61 4ZZ 0.00055 62 4XY 0.00000 0.00160 63 4XZ 0.00000 0.00000 0.00053 64 4YZ 0.00000 0.00000 0.00000 0.00136 65 7 O 1S 0.00000 0.00000 0.00000 0.00000 2.07588 66 2S 0.00000 0.00000 0.00000 0.00000 -0.04183 67 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 69 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 3S 0.00001 0.00000 0.00000 0.00000 -0.04088 71 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 72 3PY 0.00003 0.00000 0.00000 0.00000 0.00000 73 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 74 4XX 0.00000 0.00000 0.00000 0.00000 -0.00060 75 4YY 0.00000 0.00000 0.00000 0.00000 -0.00043 76 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00037 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 0.00002 0.00000 0.00000 0.00000 81 2S 0.00013 0.00009 0.00000 0.00000 0.00000 82 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00000 0.00000 0.00000 0.00019 66 67 68 69 70 66 2S 0.50760 67 2PX 0.00000 0.53299 68 2PY 0.00000 0.00000 0.65685 69 2PZ 0.00000 0.00000 0.00000 0.82965 70 3S 0.45182 0.00000 0.00000 0.00000 0.73385 71 3PX 0.00000 0.13976 0.00000 0.00000 0.00000 72 3PY 0.00000 0.00000 0.21238 0.00000 0.00000 73 3PZ 0.00000 0.00000 0.00000 0.29963 0.00000 74 4XX 0.00180 0.00000 0.00000 0.00000 0.00146 75 4YY -0.00413 0.00000 0.00000 0.00000 -0.01136 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 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00003 0.00010 0.00015 0.00000 0.00003 82 9 H 1S -0.00007 -0.00017 -0.00001 0.00000 -0.00306 83 2S -0.00280 -0.00393 -0.00017 0.00000 -0.01498 71 72 73 74 75 71 3PX 0.14805 72 3PY 0.00000 0.27427 73 3PZ 0.00000 0.00000 0.43485 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 0.00002 0.00003 0.00000 0.00000 0.00000 81 2S 0.00083 0.00141 0.00000 0.00000 0.00003 82 9 H 1S -0.00244 -0.00018 0.00000 0.00015 0.00000 83 2S -0.01024 -0.00040 0.00000 0.00044 0.00013 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 0.00000 0.00000 0.00000 0.21474 81 2S 0.00000 0.00000 0.00000 0.00000 0.09813 82 9 H 1S 0.00000 0.00002 0.00000 0.00000 0.00000 83 2S 0.00013 0.00009 0.00000 0.00000 0.00002 81 82 83 81 2S 0.11772 82 9 H 1S 0.00002 0.21474 83 2S 0.00055 0.09813 0.11772 Gross orbital populations: 1 1 1 C 1S 1.99165 2 2S 0.70981 3 2PX 0.61226 4 2PY 0.76886 5 2PZ 0.64385 6 3S 0.45721 7 3PX 0.11466 8 3PY 0.15778 9 3PZ 0.44780 10 4XX 0.01078 11 4YY 0.01116 12 4ZZ -0.02645 13 4XY 0.01999 14 4XZ 0.00855 15 4YZ 0.00867 16 2 C 1S 1.99165 17 2S 0.70981 18 2PX 0.61227 19 2PY 0.76885 20 2PZ 0.64385 21 3S 0.45721 22 3PX 0.11466 23 3PY 0.15777 24 3PZ 0.44780 25 4XX 0.01078 26 4YY 0.01116 27 4ZZ -0.02645 28 4XY 0.01999 29 4XZ 0.00854 30 4YZ 0.00867 31 3 C 1S 1.99198 32 2S 0.71445 33 2PX 0.64999 34 2PY 0.51488 35 2PZ 0.79114 36 3S 0.47681 37 3PX 0.17825 38 3PY 0.10647 39 3PZ 0.30076 40 4XX 0.00114 41 4YY 0.00067 42 4ZZ 0.01120 43 4XY 0.02358 44 4XZ 0.02149 45 4YZ 0.00914 46 4 H 1S 0.53836 47 2S 0.30522 48 5 H 1S 0.53837 49 2S 0.30524 50 6 O 1S 1.99242 51 2S 0.90338 52 2PX 0.80774 53 2PY 0.95085 54 2PZ 1.13705 55 3S 1.00784 56 3PX 0.40736 57 3PY 0.56891 58 3PZ 0.70008 59 4XX 0.01066 60 4YY -0.00019 61 4ZZ -0.01525 62 4XY 0.01066 63 4XZ 0.00434 64 4YZ 0.00338 65 7 O 1S 1.99242 66 2S 0.90338 67 2PX 0.80774 68 2PY 0.95086 69 2PZ 1.13705 70 3S 1.00783 71 3PX 0.40735 72 3PY 0.56892 73 3PZ 0.70008 74 4XX 0.01066 75 4YY -0.00019 76 4ZZ -0.01525 77 4XY 0.01066 78 4XZ 0.00434 79 4YZ 0.00338 80 8 H 1S 0.53012 81 2S 0.30451 82 9 H 1S 0.53012 83 2S 0.30451 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.821833 0.621766 -0.055757 0.005025 0.005028 0.246133 2 C 0.621766 4.821823 -0.055758 0.005024 0.005028 -0.041515 3 C -0.055757 -0.055758 4.663750 0.360211 0.360175 0.253372 4 H 0.005025 0.005024 0.360211 0.617767 -0.061059 -0.041516 5 H 0.005028 0.005028 0.360175 -0.061059 0.617880 -0.041549 6 O 0.246133 -0.041515 0.253372 -0.041516 -0.041549 8.187939 7 O -0.041517 0.246135 0.253375 -0.041520 -0.041544 -0.038948 8 H 0.373806 -0.039744 0.006294 -0.000176 -0.000176 -0.037300 9 H -0.039744 0.373807 0.006294 -0.000177 -0.000176 0.002622 7 8 9 1 C -0.041517 0.373806 -0.039744 2 C 0.246135 -0.039744 0.373807 3 C 0.253375 0.006294 0.006294 4 H -0.041520 -0.000176 -0.000177 5 H -0.041544 -0.000176 -0.000176 6 O -0.038948 -0.037300 0.002622 7 O 8.187933 0.002622 -0.037301 8 H 0.002622 0.528716 0.000581 9 H -0.037301 0.000581 0.528716 Mulliken charges: 1 1 C 0.063428 2 C 0.063432 3 C 0.208043 4 H 0.156422 5 H 0.156394 6 O -0.489237 7 O -0.489235 8 H 0.165376 9 H 0.165377 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.228804 2 C 0.228809 3 C 0.520859 6 O -0.489237 7 O -0.489235 Electronic spatial extent (au): = 302.7826 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4471 Y= 0.0000 Z= 0.0007 Tot= 0.4471 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.0998 YY= -30.8894 ZZ= -29.3178 XY= 0.0003 XZ= 0.0002 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.6692 YY= -3.1204 ZZ= -1.5488 XY= 0.0003 XZ= 0.0002 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.4897 YYY= 0.0006 ZZZ= -0.0010 XYY= 6.8254 XXY= -0.0006 XXZ= -0.0006 XZZ= -3.9318 YZZ= -0.0002 YYZ= 0.0007 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -171.3906 YYYY= -158.7091 ZZZZ= -33.6627 XXXY= -0.0008 XXXZ= 0.0051 YYYX= 0.0007 YYYZ= 0.0002 ZZZX= -0.0004 ZZZY= 0.0000 XXYY= -47.7110 XXZZ= -36.4929 YYZZ= -32.9676 XXYZ= 0.0004 YYXZ= 0.0002 ZZXY= -0.0001 N-N= 1.753574919202D+02 E-N=-9.757182488100D+02 KE= 2.646224098010D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.173599 29.027892 2 O -19.173596 29.027820 3 O -10.295699 15.889685 4 O -10.236906 15.875317 5 O -10.236103 15.888010 6 O -1.090757 2.291554 7 O -1.001415 2.777711 8 O -0.765096 1.739565 9 O -0.646095 1.928508 10 O -0.612142 1.724795 11 O -0.533887 1.301936 12 O -0.501580 1.205756 13 O -0.446866 1.660424 14 O -0.436412 1.807169 15 O -0.388988 2.025552 16 O -0.355666 1.398208 17 O -0.349330 2.521895 18 O -0.340773 2.228477 19 O -0.191963 1.990929 20 V 0.037693 1.664318 21 V 0.102949 1.948629 22 V 0.114143 1.028049 23 V 0.121217 1.629855 24 V 0.146616 1.775282 25 V 0.157939 1.346918 26 V 0.166542 1.065481 27 V 0.179324 2.418617 28 V 0.324598 1.871049 29 V 0.383056 2.390660 30 V 0.480237 1.824948 31 V 0.515482 2.419826 32 V 0.522980 1.950874 33 V 0.536068 2.561840 34 V 0.583743 1.890640 35 V 0.596428 2.522716 36 V 0.622775 2.149566 37 V 0.682859 2.093529 38 V 0.734437 2.126192 39 V 0.813605 2.615969 40 V 0.820080 2.622675 41 V 0.836147 2.754843 42 V 0.874155 2.484909 43 V 0.897479 2.613269 44 V 0.969523 3.534499 45 V 0.989956 2.258564 46 V 1.026828 2.788725 47 V 1.051141 2.595795 48 V 1.069312 3.151902 49 V 1.145087 2.830490 50 V 1.202025 2.595151 51 V 1.361357 3.180836 52 V 1.393007 2.542799 53 V 1.411314 2.499984 54 V 1.450952 2.692086 55 V 1.533326 2.854830 56 V 1.578628 2.692757 57 V 1.673634 2.901727 58 V 1.714226 2.723442 59 V 1.869121 3.334761 60 V 1.906500 3.536712 61 V 1.909199 3.936720 62 V 1.939155 3.435609 63 V 1.994062 3.355013 64 V 2.036419 3.788247 65 V 2.178000 3.729111 66 V 2.178525 3.845265 67 V 2.187126 3.416203 68 V 2.214958 3.410373 69 V 2.345476 3.592803 70 V 2.384142 3.668490 71 V 2.521968 3.762751 72 V 2.528903 4.279481 73 V 2.677273 4.351499 74 V 2.706124 4.250569 75 V 2.731995 4.860121 76 V 2.824590 4.584559 77 V 2.875838 4.580818 78 V 3.087137 4.786458 79 V 3.916082 10.587020 80 V 3.976313 10.873086 81 V 4.135002 10.246039 82 V 4.296540 10.180088 83 V 4.349729 9.998682 Total kinetic energy from orbitals= 2.646224098010D+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 -0.019649001 -0.017722447 -0.000004960 2 6 -0.019651837 0.017724875 0.000003665 3 6 0.034760406 0.000003100 -0.000030169 4 1 -0.005488343 0.000003476 0.005653357 5 1 -0.005495000 -0.000005811 -0.005634738 6 8 -0.002198403 -0.012581820 0.000005681 7 8 -0.002206593 0.012578454 0.000006006 8 1 0.009963030 0.000471890 -0.000000089 9 1 0.009965741 -0.000471717 0.000001247 ------------------------------------------------------------------- Cartesian Forces: Max 0.034760406 RMS 0.010984996 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020430086 RMS 0.006507367 Search for a local minimum. Step number 1 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01063 0.02021 0.02411 0.02642 0.07755 Eigenvalues --- 0.10078 0.11300 0.11674 0.16000 0.16000 Eigenvalues --- 0.22530 0.23577 0.33961 0.33962 0.35169 Eigenvalues --- 0.36252 0.37437 0.37438 0.42881 0.44654 Eigenvalues --- 0.53524 RFO step: Lambda=-5.40877063D-03 EMin= 1.06255662D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02518002 RMS(Int)= 0.00068262 Iteration 2 RMS(Cart)= 0.00064430 RMS(Int)= 0.00023340 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00023340 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54266 -0.02043 0.00000 -0.03632 -0.03649 2.50617 R2 2.65102 -0.01019 0.00000 -0.02237 -0.02244 2.62858 R3 2.01892 0.00718 0.00000 0.01890 0.01890 2.03782 R4 2.65101 -0.01018 0.00000 -0.02236 -0.02242 2.62858 R5 2.01892 0.00718 0.00000 0.01891 0.01891 2.03782 R6 2.07395 -0.00192 0.00000 -0.00556 -0.00556 2.06840 R7 2.07394 -0.00190 0.00000 -0.00551 -0.00551 2.06842 R8 2.75647 -0.01466 0.00000 -0.03869 -0.03855 2.71792 R9 2.75646 -0.01466 0.00000 -0.03869 -0.03855 2.71791 A1 1.93051 0.00235 0.00000 0.00731 0.00718 1.93769 A2 2.38549 -0.00816 0.00000 -0.04591 -0.04585 2.33964 A3 1.96718 0.00582 0.00000 0.03861 0.03867 2.00586 A4 1.93051 0.00235 0.00000 0.00731 0.00719 1.93770 A5 2.38550 -0.00817 0.00000 -0.04593 -0.04586 2.33964 A6 1.96717 0.00582 0.00000 0.03861 0.03868 2.00585 A7 2.03339 -0.00756 0.00000 -0.07490 -0.07488 1.95852 A8 1.89218 0.00103 0.00000 0.01397 0.01340 1.90559 A9 1.89213 0.00103 0.00000 0.01402 0.01346 1.90558 A10 1.89216 0.00103 0.00000 0.01399 0.01342 1.90558 A11 1.89223 0.00102 0.00000 0.01391 0.01334 1.90558 A12 1.85379 0.00454 0.00000 0.02786 0.02763 1.88143 A13 1.85498 -0.00462 0.00000 -0.02123 -0.02100 1.83398 A14 1.85499 -0.00462 0.00000 -0.02124 -0.02100 1.83398 D1 -0.00006 0.00000 0.00000 0.00009 0.00009 0.00004 D2 3.14151 0.00000 0.00000 0.00002 0.00002 3.14153 D3 -3.14156 0.00000 0.00000 0.00005 0.00005 -3.14151 D4 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D5 0.00036 0.00000 0.00000 -0.00007 -0.00007 0.00029 D6 -3.14130 0.00000 0.00000 -0.00005 -0.00004 -3.14134 D7 -0.00027 0.00000 0.00000 -0.00007 -0.00007 -0.00035 D8 3.14134 0.00000 0.00000 -0.00002 -0.00002 3.14132 D9 -2.03078 -0.00404 0.00000 -0.03747 -0.03780 -2.06858 D10 2.02988 0.00403 0.00000 0.03738 0.03771 2.06759 D11 -0.00051 0.00000 0.00000 0.00002 0.00002 -0.00049 D12 2.03078 0.00404 0.00000 0.03748 0.03782 2.06860 D13 -2.02986 -0.00404 0.00000 -0.03738 -0.03771 -2.06757 D14 0.00048 0.00000 0.00000 0.00004 0.00004 0.00051 Item Value Threshold Converged? Maximum Force 0.020430 0.000450 NO RMS Force 0.006507 0.000300 NO Maximum Displacement 0.070148 0.001800 NO RMS Displacement 0.025532 0.001200 NO Predicted change in Energy=-2.785760D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.985861 0.663141 0.000044 2 6 0 0.985908 -0.663065 0.000065 3 6 0 -1.159963 -0.000044 0.000127 4 1 0 -1.770644 -0.000065 -0.908227 5 1 0 -1.770014 -0.000074 0.908920 6 8 0 -0.312567 1.162070 -0.000163 7 8 0 -0.312481 -1.162093 -0.000173 8 1 0 1.760877 1.412961 0.000113 9 1 0 1.760978 -1.412830 0.000149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.326206 0.000000 3 C 2.245969 2.245965 0.000000 4 H 2.977099 2.977104 1.094549 0.000000 5 H 2.976702 2.976689 1.094563 1.817148 0.000000 6 O 1.390987 2.239901 1.438260 2.073916 2.073925 7 O 2.239904 1.390986 1.438257 2.073912 2.073919 8 H 1.078369 2.215956 3.244671 3.910673 3.910216 9 H 2.215957 1.078370 3.244667 3.910679 3.910198 6 7 8 9 6 O 0.000000 7 O 2.324163 0.000000 8 H 2.088568 3.306012 0.000000 9 H 3.306010 2.088564 2.825792 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 0.989801 0.663087 0.000052 2 6 0 0.989776 -0.663119 0.000074 3 6 0 -1.156059 0.000018 0.000135 4 1 0 -1.766740 0.000031 -0.908219 5 1 0 -1.766110 0.000021 0.908929 6 8 0 -0.308600 1.162087 -0.000155 7 8 0 -0.308640 -1.162076 -0.000165 8 1 0 1.764858 1.412865 0.000122 9 1 0 1.764805 -1.412926 0.000158 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8931002 8.5022237 4.4747109 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 177.0022441035 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: "H:\YEAR 3\Transition states\Exercise 2\dioxole_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000003 0.000004 0.000026 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) = -267.109880864 A.U. after 11 cycles NFock= 11 Conv=0.59D-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 -0.002490621 0.006097228 0.000003053 2 6 -0.002488612 -0.006098689 -0.000001670 3 6 0.008739258 0.000000742 -0.000003648 4 1 -0.003232880 -0.000000057 -0.000232683 5 1 -0.003233211 0.000000612 0.000237162 6 8 -0.000679629 -0.005514161 -0.000002767 7 8 -0.000679054 0.005513849 0.000000291 8 1 0.002032337 -0.002194356 0.000000458 9 1 0.002032411 0.002194834 -0.000000197 ------------------------------------------------------------------- Cartesian Forces: Max 0.008739258 RMS 0.003125652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003631483 RMS 0.001555177 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= -3.25D-03 DEPred=-2.79D-03 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 1.65D-01 DXNew= 5.0454D-01 4.9351D-01 Trust test= 1.17D+00 RLast= 1.65D-01 DXMaxT set to 4.94D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01058 0.02036 0.02376 0.02620 0.07373 Eigenvalues --- 0.08611 0.11608 0.11962 0.14015 0.16000 Eigenvalues --- 0.22521 0.24559 0.33176 0.33962 0.34721 Eigenvalues --- 0.36271 0.37437 0.38003 0.42862 0.44602 Eigenvalues --- 0.56963 RFO step: Lambda=-3.91267431D-04 EMin= 1.05751097D-02 Quartic linear search produced a step of 0.22491. Iteration 1 RMS(Cart)= 0.01306875 RMS(Int)= 0.00016211 Iteration 2 RMS(Cart)= 0.00014538 RMS(Int)= 0.00006670 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006670 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50617 0.00119 -0.00821 0.00913 0.00087 2.50704 R2 2.62858 -0.00140 -0.00505 0.00013 -0.00494 2.62365 R3 2.03782 -0.00007 0.00425 -0.00327 0.00098 2.03881 R4 2.62858 -0.00140 -0.00504 0.00012 -0.00494 2.62365 R5 2.03782 -0.00007 0.00425 -0.00327 0.00098 2.03881 R6 2.06840 0.00200 -0.00125 0.00810 0.00685 2.07524 R7 2.06842 0.00200 -0.00124 0.00810 0.00686 2.07528 R8 2.71792 -0.00294 -0.00867 -0.00433 -0.01296 2.70496 R9 2.71791 -0.00294 -0.00867 -0.00432 -0.01295 2.70496 A1 1.93769 -0.00117 0.00161 -0.00560 -0.00402 1.93367 A2 2.33964 -0.00246 -0.01031 -0.01320 -0.02350 2.31614 A3 2.00586 0.00363 0.00870 0.01880 0.02752 2.03337 A4 1.93770 -0.00117 0.00162 -0.00561 -0.00403 1.93367 A5 2.33964 -0.00246 -0.01032 -0.01320 -0.02350 2.31614 A6 2.00585 0.00363 0.00870 0.01881 0.02752 2.03338 A7 1.95852 -0.00254 -0.01684 -0.01611 -0.03292 1.92560 A8 1.90559 0.00077 0.00301 0.00585 0.00871 1.91430 A9 1.90558 0.00077 0.00303 0.00584 0.00871 1.91430 A10 1.90558 0.00077 0.00302 0.00585 0.00871 1.91429 A11 1.90558 0.00078 0.00300 0.00588 0.00872 1.91430 A12 1.88143 -0.00050 0.00622 -0.00706 -0.00092 1.88051 A13 1.83398 0.00142 -0.00472 0.00913 0.00448 1.83846 A14 1.83398 0.00142 -0.00472 0.00914 0.00448 1.83846 D1 0.00004 0.00000 0.00002 -0.00011 -0.00008 -0.00005 D2 3.14153 0.00000 0.00000 -0.00006 -0.00005 3.14148 D3 -3.14151 0.00000 0.00001 -0.00002 -0.00001 -3.14152 D4 -0.00001 0.00000 0.00000 0.00003 0.00002 0.00001 D5 0.00029 0.00000 -0.00002 0.00013 0.00011 0.00040 D6 -3.14134 0.00000 -0.00001 0.00006 0.00005 -3.14129 D7 -0.00035 0.00000 -0.00002 0.00003 0.00002 -0.00033 D8 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D9 -2.06858 -0.00107 -0.00850 -0.00630 -0.01491 -2.08349 D10 2.06759 0.00107 0.00848 0.00613 0.01472 2.08231 D11 -0.00049 0.00000 0.00000 -0.00010 -0.00010 -0.00059 D12 2.06860 0.00107 0.00851 0.00625 0.01486 2.08346 D13 -2.06757 -0.00107 -0.00848 -0.00617 -0.01476 -2.08233 D14 0.00051 0.00000 0.00001 0.00004 0.00005 0.00056 Item Value Threshold Converged? Maximum Force 0.003631 0.000450 NO RMS Force 0.001555 0.000300 NO Maximum Displacement 0.033702 0.001800 NO RMS Displacement 0.013081 0.001200 NO Predicted change in Energy=-3.248129D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.984254 0.663369 0.000067 2 6 0 0.984305 -0.663297 0.000055 3 6 0 -1.157613 -0.000044 0.000117 4 1 0 -1.785264 -0.000084 -0.901013 5 1 0 -1.784579 -0.000049 0.901746 6 8 0 -0.313727 1.156144 -0.000230 7 8 0 -0.313639 -1.156169 -0.000190 8 1 0 1.777054 1.395128 0.000161 9 1 0 1.777162 -1.394996 0.000142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.326667 0.000000 3 C 2.242256 2.242258 0.000000 4 H 2.987030 2.987021 1.098172 0.000000 5 H 2.986568 2.986581 1.098191 1.802760 0.000000 6 O 1.388374 2.235006 1.431403 2.076944 2.076957 7 O 2.235004 1.388373 1.431404 2.076944 2.076961 8 H 1.078890 2.205803 3.249428 3.930502 3.929963 9 H 2.205803 1.078890 3.249430 3.930488 3.929983 6 7 8 9 6 O 0.000000 7 O 2.312313 0.000000 8 H 2.104395 3.298502 0.000000 9 H 3.298504 2.104396 2.790124 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 0.988718 0.663341 0.000091 2 6 0 0.988730 -0.663325 0.000078 3 6 0 -1.153169 -0.000010 0.000140 4 1 0 -1.780820 -0.000031 -0.900990 5 1 0 -1.780135 0.000004 0.901770 6 8 0 -0.309249 1.156154 -0.000207 7 8 0 -0.309228 -1.156159 -0.000166 8 1 0 1.781539 1.395077 0.000184 9 1 0 1.781565 -1.395047 0.000165 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8813265 8.5829808 4.4918706 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 177.3271838417 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: "H:\YEAR 3\Transition states\Exercise 2\dioxole_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000005 0.000004 -0.000013 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) = -267.110211021 A.U. after 10 cycles NFock= 10 Conv=0.43D-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 -0.000329841 0.002672650 -0.000002146 2 6 -0.000330046 -0.002672004 0.000003880 3 6 0.001500518 0.000000272 -0.000000333 4 1 -0.000259367 0.000000212 -0.000489339 5 1 -0.000258468 -0.000000801 0.000491139 6 8 0.000069120 -0.000038286 0.000000268 7 8 0.000068157 0.000037878 -0.000003670 8 1 -0.000229895 -0.000452401 -0.000000424 9 1 -0.000230177 0.000452479 0.000000625 ------------------------------------------------------------------- Cartesian Forces: Max 0.002672650 RMS 0.000814095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001993467 RMS 0.000435462 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= -3.30D-04 DEPred=-3.25D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 7.37D-02 DXNew= 8.2998D-01 2.2124D-01 Trust test= 1.02D+00 RLast= 7.37D-02 DXMaxT set to 4.94D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01057 0.02034 0.02357 0.02607 0.07286 Eigenvalues --- 0.08703 0.11653 0.12010 0.13520 0.16000 Eigenvalues --- 0.22526 0.25240 0.32224 0.33962 0.34736 Eigenvalues --- 0.36262 0.37437 0.38090 0.42842 0.44226 Eigenvalues --- 0.58461 RFO step: Lambda=-1.68075211D-05 EMin= 1.05658452D-02 Quartic linear search produced a step of 0.04824. Iteration 1 RMS(Cart)= 0.00114060 RMS(Int)= 0.00000177 Iteration 2 RMS(Cart)= 0.00000129 RMS(Int)= 0.00000109 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000109 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50704 0.00199 0.00004 0.00362 0.00366 2.51070 R2 2.62365 -0.00060 -0.00024 -0.00134 -0.00158 2.62206 R3 2.03881 -0.00048 0.00005 -0.00121 -0.00116 2.03765 R4 2.62365 -0.00060 -0.00024 -0.00134 -0.00158 2.62206 R5 2.03881 -0.00048 0.00005 -0.00121 -0.00116 2.03764 R6 2.07524 0.00055 0.00033 0.00147 0.00180 2.07704 R7 2.07528 0.00055 0.00033 0.00147 0.00180 2.07708 R8 2.70496 -0.00014 -0.00063 -0.00059 -0.00121 2.70375 R9 2.70496 -0.00014 -0.00062 -0.00059 -0.00122 2.70375 A1 1.93367 -0.00010 -0.00019 0.00028 0.00008 1.93376 A2 2.31614 -0.00013 -0.00113 -0.00096 -0.00209 2.31405 A3 2.03337 0.00023 0.00133 0.00068 0.00201 2.03538 A4 1.93367 -0.00010 -0.00019 0.00028 0.00009 1.93376 A5 2.31614 -0.00013 -0.00113 -0.00096 -0.00209 2.31405 A6 2.03338 0.00023 0.00133 0.00068 0.00201 2.03538 A7 1.92560 0.00008 -0.00159 0.00051 -0.00108 1.92452 A8 1.91430 -0.00022 0.00042 -0.00090 -0.00048 1.91381 A9 1.91430 -0.00022 0.00042 -0.00089 -0.00048 1.91382 A10 1.91429 -0.00022 0.00042 -0.00089 -0.00047 1.91382 A11 1.91430 -0.00022 0.00042 -0.00091 -0.00049 1.91381 A12 1.88051 0.00080 -0.00004 0.00313 0.00308 1.88359 A13 1.83846 -0.00030 0.00022 -0.00184 -0.00163 1.83684 A14 1.83846 -0.00030 0.00022 -0.00185 -0.00163 1.83684 D1 -0.00005 0.00000 0.00000 0.00009 0.00009 0.00004 D2 3.14148 0.00000 0.00000 0.00003 0.00002 3.14150 D3 -3.14152 0.00000 0.00000 0.00005 0.00005 -3.14147 D4 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D5 0.00040 0.00000 0.00001 -0.00003 -0.00002 0.00038 D6 -3.14129 0.00000 0.00000 0.00001 0.00001 -3.14128 D7 -0.00033 0.00000 0.00000 -0.00012 -0.00012 -0.00044 D8 3.14132 0.00000 0.00000 -0.00006 -0.00006 3.14126 D9 -2.08349 -0.00009 -0.00072 -0.00031 -0.00103 -2.08451 D10 2.08231 0.00009 0.00071 0.00020 0.00092 2.08322 D11 -0.00059 0.00000 0.00000 -0.00005 -0.00005 -0.00064 D12 2.08346 0.00009 0.00072 0.00035 0.00107 2.08453 D13 -2.08233 -0.00009 -0.00071 -0.00016 -0.00087 -2.08321 D14 0.00056 0.00000 0.00000 0.00010 0.00010 0.00066 Item Value Threshold Converged? Maximum Force 0.001993 0.000450 NO RMS Force 0.000435 0.000300 NO Maximum Displacement 0.003397 0.001800 NO RMS Displacement 0.001140 0.001200 YES Predicted change in Energy=-9.113745D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.983067 0.664338 0.000054 2 6 0 0.983116 -0.664265 0.000078 3 6 0 -1.155815 -0.000044 0.000107 4 1 0 -1.784536 -0.000058 -0.901438 5 1 0 -1.783774 -0.000078 0.902209 6 8 0 -0.314090 1.156925 -0.000247 7 8 0 -0.314004 -1.156949 -0.000260 8 1 0 1.776944 1.394021 0.000155 9 1 0 1.777048 -1.393888 0.000197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328603 0.000000 3 C 2.239692 2.239691 0.000000 4 H 2.985589 2.985599 1.099124 0.000000 5 H 2.985087 2.985074 1.099145 1.803647 0.000000 6 O 1.387537 2.235951 1.430761 2.076769 2.076789 7 O 2.235952 1.387537 1.430760 2.076772 2.076782 8 H 1.078275 2.206061 3.247229 3.929436 3.928858 9 H 2.206060 1.078275 3.247228 3.929452 3.928840 6 7 8 9 6 O 0.000000 7 O 2.313874 0.000000 8 H 2.104433 3.298411 0.000000 9 H 3.298409 2.104433 2.787909 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 0.987750 0.664296 0.000093 2 6 0 0.987742 -0.664307 0.000117 3 6 0 -1.151161 0.000006 0.000146 4 1 0 -1.779882 0.000019 -0.901399 5 1 0 -1.779120 -0.000001 0.902248 6 8 0 -0.309386 1.156938 -0.000207 7 8 0 -0.309399 -1.156935 -0.000220 8 1 0 1.781658 1.393945 0.000194 9 1 0 1.781642 -1.393964 0.000237 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8975183 8.5707541 4.4927803 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 177.3464703710 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: "H:\YEAR 3\Transition states\Exercise 2\dioxole_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000005 0.000004 0.000007 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) = -267.110218589 A.U. after 8 cycles NFock= 8 Conv=0.19D-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 0.000098107 0.000019168 0.000003933 2 6 0.000098375 -0.000019544 -0.000001689 3 6 -0.000694972 -0.000000002 0.000000317 4 1 0.000050120 -0.000000642 -0.000030680 5 1 0.000050292 0.000000917 0.000032791 6 8 0.000179924 -0.000162046 -0.000003968 7 8 0.000180634 0.000162208 -0.000000926 8 1 0.000018752 -0.000048236 0.000000539 9 1 0.000018770 0.000048178 -0.000000317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000694972 RMS 0.000153123 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000367166 RMS 0.000102426 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= -7.57D-06 DEPred=-9.11D-06 R= 8.30D-01 TightC=F SS= 1.41D+00 RLast= 8.25D-03 DXNew= 8.2998D-01 2.4755D-02 Trust test= 8.30D-01 RLast= 8.25D-03 DXMaxT set to 4.94D-01 ITU= 1 1 1 0 Eigenvalues --- 0.01056 0.02035 0.02355 0.02606 0.07265 Eigenvalues --- 0.09038 0.11676 0.12033 0.12621 0.16000 Eigenvalues --- 0.22527 0.28201 0.33690 0.33962 0.35221 Eigenvalues --- 0.36266 0.37437 0.37640 0.42844 0.45219 Eigenvalues --- 0.57559 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-6.87213969D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.85595 0.14405 Iteration 1 RMS(Cart)= 0.00036412 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 2.51070 -0.00014 -0.00053 0.00036 -0.00016 2.51053 R2 2.62206 0.00007 0.00023 -0.00017 0.00006 2.62212 R3 2.03765 -0.00002 0.00017 -0.00023 -0.00007 2.03758 R4 2.62206 0.00007 0.00023 -0.00017 0.00005 2.62212 R5 2.03764 -0.00002 0.00017 -0.00023 -0.00007 2.03758 R6 2.07704 0.00000 -0.00026 0.00026 0.00000 2.07705 R7 2.07708 0.00000 -0.00026 0.00027 0.00001 2.07709 R8 2.70375 0.00013 0.00017 0.00016 0.00034 2.70408 R9 2.70375 0.00013 0.00018 0.00016 0.00034 2.70408 A1 1.93376 -0.00006 -0.00001 -0.00023 -0.00024 1.93352 A2 2.31405 -0.00002 0.00030 -0.00040 -0.00010 2.31395 A3 2.03538 0.00008 -0.00029 0.00063 0.00034 2.03572 A4 1.93376 -0.00006 -0.00001 -0.00023 -0.00024 1.93352 A5 2.31405 -0.00002 0.00030 -0.00040 -0.00010 2.31395 A6 2.03538 0.00008 -0.00029 0.00063 0.00034 2.03572 A7 1.92452 0.00005 0.00016 0.00066 0.00082 1.92533 A8 1.91381 0.00008 0.00007 0.00001 0.00008 1.91389 A9 1.91382 0.00008 0.00007 0.00000 0.00007 1.91389 A10 1.91382 0.00008 0.00007 0.00000 0.00007 1.91389 A11 1.91381 0.00008 0.00007 0.00001 0.00008 1.91389 A12 1.88359 -0.00037 -0.00044 -0.00071 -0.00115 1.88244 A13 1.83684 0.00024 0.00023 0.00058 0.00081 1.83765 A14 1.83684 0.00024 0.00023 0.00058 0.00081 1.83765 D1 0.00004 0.00000 -0.00001 -0.00005 -0.00006 -0.00002 D2 3.14150 0.00000 0.00000 -0.00003 -0.00004 3.14146 D3 -3.14147 0.00000 -0.00001 0.00000 -0.00001 -3.14148 D4 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D5 0.00038 0.00000 0.00000 0.00009 0.00010 0.00048 D6 -3.14128 0.00000 0.00000 0.00006 0.00005 -3.14123 D7 -0.00044 0.00000 0.00002 -0.00002 0.00000 -0.00044 D8 3.14126 0.00000 0.00001 -0.00003 -0.00002 3.14124 D9 -2.08451 0.00008 0.00015 0.00031 0.00046 -2.08405 D10 2.08322 -0.00008 -0.00013 -0.00051 -0.00064 2.08258 D11 -0.00064 0.00000 0.00001 -0.00010 -0.00009 -0.00073 D12 2.08453 -0.00008 -0.00015 -0.00034 -0.00049 2.08404 D13 -2.08321 0.00008 0.00013 0.00049 0.00061 -2.08259 D14 0.00066 0.00000 -0.00001 0.00007 0.00006 0.00072 Item Value Threshold Converged? Maximum Force 0.000367 0.000450 YES RMS Force 0.000102 0.000300 YES Maximum Displacement 0.001268 0.001800 YES RMS Displacement 0.000364 0.001200 YES Predicted change in Energy=-6.343894D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3286 -DE/DX = -0.0001 ! ! R2 R(1,6) 1.3875 -DE/DX = 0.0001 ! ! R3 R(1,8) 1.0783 -DE/DX = 0.0 ! ! R4 R(2,7) 1.3875 -DE/DX = 0.0001 ! ! R5 R(2,9) 1.0783 -DE/DX = 0.0 ! ! R6 R(3,4) 1.0991 -DE/DX = 0.0 ! ! R7 R(3,5) 1.0991 -DE/DX = 0.0 ! ! R8 R(3,6) 1.4308 -DE/DX = 0.0001 ! ! R9 R(3,7) 1.4308 -DE/DX = 0.0001 ! ! A1 A(2,1,6) 110.796 -DE/DX = -0.0001 ! ! A2 A(2,1,8) 132.5852 -DE/DX = 0.0 ! ! A3 A(6,1,8) 116.6188 -DE/DX = 0.0001 ! ! A4 A(1,2,7) 110.7961 -DE/DX = -0.0001 ! ! A5 A(1,2,9) 132.5851 -DE/DX = 0.0 ! ! A6 A(7,2,9) 116.6187 -DE/DX = 0.0001 ! ! A7 A(4,3,5) 110.2668 -DE/DX = 0.0001 ! ! A8 A(4,3,6) 109.6535 -DE/DX = 0.0001 ! ! A9 A(4,3,7) 109.6538 -DE/DX = 0.0001 ! ! A10 A(5,3,6) 109.6538 -DE/DX = 0.0001 ! ! A11 A(5,3,7) 109.6533 -DE/DX = 0.0001 ! ! A12 A(6,3,7) 107.922 -DE/DX = -0.0004 ! ! A13 A(1,6,3) 105.2429 -DE/DX = 0.0002 ! ! A14 A(2,7,3) 105.2429 -DE/DX = 0.0002 ! ! D1 D(6,1,2,7) 0.0024 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.9948 -DE/DX = 0.0 ! ! D3 D(8,1,2,7) -179.993 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.0006 -DE/DX = 0.0 ! ! D5 D(2,1,6,3) 0.0217 -DE/DX = 0.0 ! ! D6 D(8,1,6,3) -179.9821 -DE/DX = 0.0 ! ! D7 D(1,2,7,3) -0.0254 -DE/DX = 0.0 ! ! D8 D(9,2,7,3) 179.9809 -DE/DX = 0.0 ! ! D9 D(4,3,6,1) -119.4338 -DE/DX = 0.0001 ! ! D10 D(5,3,6,1) 119.3599 -DE/DX = -0.0001 ! ! D11 D(7,3,6,1) -0.0367 -DE/DX = 0.0 ! ! D12 D(4,3,7,2) 119.4349 -DE/DX = -0.0001 ! ! D13 D(5,3,7,2) -119.3589 -DE/DX = 0.0001 ! ! D14 D(6,3,7,2) 0.0381 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.983067 0.664338 0.000054 2 6 0 0.983116 -0.664265 0.000078 3 6 0 -1.155815 -0.000044 0.000107 4 1 0 -1.784536 -0.000058 -0.901438 5 1 0 -1.783774 -0.000078 0.902209 6 8 0 -0.314090 1.156925 -0.000247 7 8 0 -0.314004 -1.156949 -0.000260 8 1 0 1.776944 1.394021 0.000155 9 1 0 1.777048 -1.393888 0.000197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328603 0.000000 3 C 2.239692 2.239691 0.000000 4 H 2.985589 2.985599 1.099124 0.000000 5 H 2.985087 2.985074 1.099145 1.803647 0.000000 6 O 1.387537 2.235951 1.430761 2.076769 2.076789 7 O 2.235952 1.387537 1.430760 2.076772 2.076782 8 H 1.078275 2.206061 3.247229 3.929436 3.928858 9 H 2.206060 1.078275 3.247228 3.929452 3.928840 6 7 8 9 6 O 0.000000 7 O 2.313874 0.000000 8 H 2.104433 3.298411 0.000000 9 H 3.298409 2.104433 2.787909 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 0.987750 0.664296 0.000093 2 6 0 0.987742 -0.664307 0.000117 3 6 0 -1.151161 0.000006 0.000146 4 1 0 -1.779882 0.000019 -0.901399 5 1 0 -1.779120 -0.000001 0.902248 6 8 0 -0.309386 1.156938 -0.000207 7 8 0 -0.309399 -1.156935 -0.000220 8 1 0 1.781658 1.393945 0.000194 9 1 0 1.781642 -1.393964 0.000237 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8975183 8.5707541 4.4927803 ********************************************************************** 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 -10.29318 -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 0.11206 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 0.81339 Alpha virt. eigenvalues -- 0.81348 0.82909 0.86855 0.89962 0.97004 Alpha virt. eigenvalues -- 1.00043 1.03209 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 1.69489 1.70470 1.89267 Alpha virt. eigenvalues -- 1.90806 1.93533 1.97312 1.98175 2.04103 Alpha virt. eigenvalues -- 2.18563 2.20268 2.21277 2.21968 2.36803 Alpha virt. eigenvalues -- 2.42629 2.54793 2.55006 2.67393 2.73093 Alpha virt. eigenvalues -- 2.73604 2.85794 2.90601 3.10439 3.92835 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 -10.29318 -10.23437 -10.23346 1 1 C 1S 0.00001 -0.00001 -0.00009 0.70183 -0.70212 2 2S 0.00018 0.00023 -0.00033 0.03424 -0.03498 3 2PX -0.00030 -0.00020 -0.00005 -0.00077 0.00079 4 2PY 0.00008 0.00014 0.00016 0.00045 0.00009 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00181 -0.00120 0.00051 -0.00463 0.01152 7 3PX 0.00166 0.00043 -0.00113 0.00008 0.00015 8 3PY -0.00013 -0.00053 -0.00081 -0.00019 -0.00287 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00012 0.00004 0.00018 -0.00652 0.00616 11 4YY 0.00014 -0.00003 -0.00001 -0.00659 0.00628 12 4ZZ 0.00003 -0.00002 -0.00013 -0.00698 0.00680 13 4XY -0.00004 -0.00011 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 C 1S -0.00001 -0.00001 -0.00009 0.70178 0.70218 17 2S -0.00018 0.00023 -0.00033 0.03424 0.03498 18 2PX 0.00030 -0.00020 -0.00005 -0.00077 -0.00079 19 2PY 0.00008 -0.00014 -0.00016 -0.00045 0.00009 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.00180 -0.00121 0.00051 -0.00463 -0.01152 22 3PX -0.00166 0.00044 -0.00113 0.00008 -0.00015 23 3PY -0.00013 0.00053 0.00081 0.00019 -0.00287 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00012 0.00004 0.00018 -0.00652 -0.00616 26 4YY -0.00014 -0.00003 -0.00001 -0.00659 -0.00628 27 4ZZ -0.00004 -0.00002 -0.00013 -0.00698 -0.00680 28 4XY -0.00004 0.00011 -0.00002 0.00002 -0.00003 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 0.00002 0.99304 0.00001 0.00000 32 2S 0.00000 0.00035 0.04858 -0.00047 0.00000 33 2PX 0.00000 0.00028 0.00103 0.00018 0.00000 34 2PY 0.00042 0.00000 0.00000 0.00000 0.00003 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00001 -0.00279 -0.01331 0.00274 0.00000 37 3PX 0.00000 -0.00082 -0.00030 0.00180 0.00000 38 3PY -0.00121 0.00000 0.00000 0.00000 0.00042 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00000 0.00018 -0.00871 0.00030 0.00000 41 4YY 0.00000 0.00039 -0.00872 0.00005 0.00000 42 4ZZ 0.00000 0.00003 -0.00881 -0.00014 0.00000 43 4XY 0.00020 0.00000 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 H 1S 0.00000 0.00016 -0.00014 -0.00012 0.00000 47 2S 0.00000 0.00005 0.00262 0.00011 0.00000 48 5 H 1S 0.00000 0.00016 -0.00014 -0.00012 0.00000 49 2S 0.00000 0.00005 0.00262 0.00011 0.00000 50 6 O 1S 0.70348 0.70044 -0.00006 0.00005 0.00005 51 2S 0.01822 0.01825 0.00004 0.00046 -0.00009 52 2PX 0.00022 0.00019 0.00010 -0.00004 0.00002 53 2PY -0.00065 -0.00062 -0.00001 -0.00007 -0.00003 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 3S 0.00942 0.00892 0.00105 -0.00194 -0.00059 56 3PX 0.00025 0.00013 -0.00057 -0.00030 0.00082 57 3PY -0.00025 -0.00033 0.00053 0.00107 -0.00015 58 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XX -0.00581 -0.00578 -0.00021 -0.00018 0.00054 60 4YY -0.00581 -0.00583 -0.00053 0.00014 0.00014 61 4ZZ -0.00579 -0.00570 0.00013 0.00045 -0.00019 62 4XY -0.00002 -0.00001 -0.00025 0.00011 -0.00030 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 7 O 1S -0.70043 0.70349 -0.00006 0.00005 -0.00005 66 2S -0.01814 0.01833 0.00004 0.00046 0.00009 67 2PX -0.00022 0.00019 0.00010 -0.00004 -0.00002 68 2PY -0.00065 0.00063 0.00001 0.00007 -0.00003 69 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 3S -0.00938 0.00896 0.00105 -0.00194 0.00059 71 3PX -0.00025 0.00014 -0.00057 -0.00030 -0.00082 72 3PY -0.00024 0.00033 -0.00053 -0.00107 -0.00015 73 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XX 0.00579 -0.00581 -0.00021 -0.00018 -0.00054 75 4YY 0.00579 -0.00586 -0.00053 0.00014 -0.00014 76 4ZZ 0.00577 -0.00573 0.00013 0.00045 0.00019 77 4XY -0.00002 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 -0.00001 0.00012 0.00008 -0.00043 0.00031 81 2S -0.00029 0.00012 0.00067 0.00120 -0.00119 82 9 H 1S 0.00001 0.00012 0.00008 -0.00043 -0.00031 83 2S 0.00029 0.00012 0.00067 0.00120 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 -0.04458 -0.13111 -0.06931 -0.09835 2 2S 0.10914 0.08548 0.26362 0.14010 0.20416 3 2PX -0.07578 -0.07513 0.00200 0.11804 0.00034 4 2PY -0.00911 0.04842 -0.07966 -0.16707 0.14818 5 2PZ -0.00001 -0.00002 -0.00001 0.00005 -0.00001 6 3S 0.03808 -0.01423 0.17369 0.11070 0.17621 7 3PX 0.00570 0.03775 0.01181 0.03340 0.02000 8 3PY 0.00249 0.02816 -0.00845 -0.02820 0.03958 9 3PZ 0.00000 0.00001 0.00000 0.00002 0.00000 10 4XX 0.01164 0.01446 -0.00524 -0.01423 0.00578 11 4YY -0.00124 -0.00828 0.00766 0.00671 -0.00333 12 4ZZ -0.00944 -0.00699 -0.01421 -0.00415 -0.01101 13 4XY -0.00274 -0.00763 0.00259 0.01235 0.00150 14 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00001 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S -0.05906 0.04458 -0.13111 -0.06931 0.09835 17 2S 0.10914 -0.08548 0.26362 0.14010 -0.20416 18 2PX -0.07578 0.07513 0.00200 0.11804 -0.00034 19 2PY 0.00911 0.04842 0.07966 0.16707 0.14817 20 2PZ -0.00002 0.00002 -0.00001 0.00004 0.00001 21 3S 0.03808 0.01423 0.17369 0.11070 -0.17621 22 3PX 0.00570 -0.03775 0.01181 0.03340 -0.01999 23 3PY -0.00249 0.02816 0.00844 0.02820 0.03958 24 3PZ 0.00000 -0.00001 0.00000 0.00002 0.00000 25 4XX 0.01164 -0.01446 -0.00524 -0.01423 -0.00578 26 4YY -0.00124 0.00828 0.00766 0.00671 0.00333 27 4ZZ -0.00944 0.00699 -0.01421 -0.00415 0.01101 28 4XY 0.00274 -0.00763 -0.00259 -0.01235 0.00150 29 4XZ 0.00000 -0.00001 0.00000 -0.00001 -0.00001 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S -0.08182 0.00000 0.11440 -0.12717 0.00000 32 2S 0.15775 0.00000 -0.24027 0.26764 0.00000 33 2PX 0.08487 0.00000 0.00735 -0.08856 0.00000 34 2PY 0.00000 0.12566 0.00000 0.00000 -0.22060 35 2PZ -0.00003 0.00000 0.00003 0.00004 0.00000 36 3S 0.02768 0.00000 -0.16903 0.25061 0.00000 37 3PX -0.01318 0.00000 0.01337 -0.03491 0.00000 38 3PY 0.00000 0.00550 0.00000 0.00000 -0.05691 39 3PZ 0.00001 0.00000 0.00000 0.00003 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 0.00001 0.00000 45 4YZ 0.00000 -0.00001 0.00000 0.00000 0.00001 46 4 H 1S 0.02441 0.00000 -0.07312 0.11670 0.00000 47 2S 0.00032 0.00000 -0.01480 0.03479 0.00000 48 5 H 1S 0.02442 0.00000 -0.07310 0.11669 0.00000 49 2S 0.00031 0.00000 -0.01479 0.03477 0.00000 50 6 O 1S -0.13064 -0.15224 0.02008 0.07014 0.02769 51 2S 0.28333 0.33491 -0.04852 -0.16608 -0.06524 52 2PX 0.02428 0.03386 0.15755 -0.11116 0.25563 53 2PY -0.08796 -0.06286 0.03191 -0.08965 0.05696 54 2PZ 0.00003 0.00003 0.00000 0.00003 0.00000 55 3S 0.28482 0.35730 -0.04868 -0.20787 -0.08187 56 3PX 0.00830 0.02405 0.07440 -0.04170 0.12167 57 3PY -0.05353 -0.03885 0.01258 -0.05194 0.02364 58 3PZ 0.00002 0.00002 0.00000 0.00002 0.00000 59 4XX 0.00331 0.00508 0.00568 -0.00036 0.00903 60 4YY 0.00798 0.00023 -0.00584 0.01012 -0.00426 61 4ZZ -0.00968 -0.00899 -0.00144 -0.00149 -0.00028 62 4XY 0.00054 -0.00170 -0.01578 0.00322 -0.01064 63 4XZ 0.00000 0.00000 0.00001 0.00000 0.00001 64 4YZ -0.00001 0.00000 0.00000 -0.00001 0.00000 65 7 O 1S -0.13064 0.15224 0.02008 0.07014 -0.02769 66 2S 0.28333 -0.33491 -0.04852 -0.16608 0.06524 67 2PX 0.02428 -0.03386 0.15755 -0.11116 -0.25563 68 2PY 0.08796 -0.06286 -0.03191 0.08965 0.05696 69 2PZ 0.00003 -0.00004 0.00000 0.00003 0.00000 70 3S 0.28482 -0.35730 -0.04868 -0.20787 0.08187 71 3PX 0.00830 -0.02405 0.07440 -0.04170 -0.12167 72 3PY 0.05353 -0.03885 -0.01258 0.05194 0.02364 73 3PZ 0.00002 -0.00002 0.00000 0.00002 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 0.00001 0.00000 -0.00001 79 4YZ 0.00001 -0.00001 0.00000 0.00001 0.00000 80 8 H 1S 0.01212 0.01367 0.07080 0.04648 0.12715 81 2S -0.00538 -0.01506 0.01192 0.01194 0.05179 82 9 H 1S 0.01212 -0.01367 0.07080 0.04648 -0.12715 83 2S -0.00538 0.01506 0.01192 0.01194 -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 0.00001 0.04071 0.00695 0.01453 2 2S -0.02393 -0.00002 -0.08205 -0.01998 -0.03141 3 2PX -0.16069 -0.00012 -0.24596 0.22687 -0.00466 4 2PY -0.22568 0.00012 -0.07649 -0.03414 0.31551 5 2PZ -0.00001 0.10490 -0.00006 0.00014 -0.00005 6 3S -0.05559 -0.00001 -0.12845 -0.01810 -0.05112 7 3PX -0.04426 -0.00004 -0.07003 0.08007 -0.01059 8 3PY -0.06723 0.00003 -0.00400 -0.01268 0.07107 9 3PZ 0.00000 0.04913 -0.00003 0.00006 -0.00003 10 4XX 0.00029 0.00001 0.00724 -0.00316 0.02071 11 4YY -0.00339 0.00000 -0.00513 0.00249 -0.00862 12 4ZZ 0.00006 0.00000 0.00091 0.00318 -0.00143 13 4XY 0.00466 -0.00001 -0.03014 0.00828 0.01074 14 4XZ 0.00000 -0.01004 0.00001 -0.00001 0.00001 15 4YZ 0.00000 -0.00212 -0.00001 0.00000 0.00000 16 2 C 1S 0.01161 0.00001 -0.04071 0.00695 0.01453 17 2S -0.02393 -0.00001 0.08205 -0.01998 -0.03141 18 2PX -0.16068 -0.00012 0.24596 0.22687 -0.00466 19 2PY 0.22568 -0.00011 -0.07649 0.03414 -0.31551 20 2PZ -0.00001 0.10490 0.00008 0.00015 -0.00003 21 3S -0.05559 -0.00001 0.12845 -0.01810 -0.05112 22 3PX -0.04426 -0.00004 0.07003 0.08007 -0.01059 23 3PY 0.06723 -0.00003 -0.00400 0.01268 -0.07107 24 3PZ 0.00000 0.04913 0.00003 0.00006 -0.00002 25 4XX 0.00029 0.00001 -0.00724 -0.00316 0.02071 26 4YY -0.00339 0.00000 0.00513 0.00249 -0.00862 27 4ZZ 0.00006 0.00000 -0.00091 0.00318 -0.00143 28 4XY -0.00466 0.00001 -0.03014 -0.00828 -0.01074 29 4XZ 0.00000 -0.01004 -0.00001 -0.00001 0.00001 30 4YZ 0.00000 0.00212 -0.00001 0.00000 0.00000 31 3 C 1S 0.01431 -0.00002 0.00000 0.02873 -0.04144 32 2S -0.03082 0.00004 0.00000 -0.05867 0.10330 33 2PX 0.21682 0.00002 0.00000 0.31060 0.17988 34 2PY 0.00000 -0.00001 -0.21092 0.00000 0.00000 35 2PZ 0.00000 0.38405 -0.00001 0.00003 -0.00011 36 3S -0.05117 0.00008 0.00000 -0.07979 0.11382 37 3PX 0.07203 0.00003 0.00000 0.11733 0.07704 38 3PY 0.00000 0.00000 -0.09707 0.00000 0.00000 39 3PZ 0.00002 0.16583 0.00000 0.00002 -0.00005 40 4XX 0.01445 -0.00001 0.00000 -0.01266 0.01269 41 4YY 0.00207 -0.00001 0.00000 0.03559 -0.01049 42 4ZZ -0.01291 0.00002 0.00000 -0.02311 -0.00488 43 4XY 0.00000 0.00000 -0.00977 0.00000 0.00000 44 4XZ -0.00001 -0.00664 0.00000 -0.00002 -0.00001 45 4YZ 0.00000 0.00000 0.00001 0.00000 0.00000 46 4 H 1S -0.07216 -0.15938 0.00000 -0.14196 -0.01268 47 2S -0.04624 -0.09587 0.00000 -0.10045 -0.03111 48 5 H 1S -0.07209 0.15951 0.00000 -0.14179 -0.01271 49 2S -0.04622 0.09595 0.00000 -0.10033 -0.03114 50 6 O 1S 0.03053 0.00002 -0.01638 -0.02823 0.04715 51 2S -0.07044 -0.00003 0.03639 0.06155 -0.09317 52 2PX 0.00476 0.00014 0.25690 -0.28532 0.10995 53 2PY -0.20523 0.00006 0.02777 -0.02864 -0.26738 54 2PZ 0.00003 0.23594 -0.00006 0.00011 -0.00002 55 3S -0.09881 -0.00008 0.08085 0.12646 -0.22051 56 3PX 0.01055 0.00007 0.13108 -0.15472 0.07546 57 3PY -0.12104 0.00004 0.00649 -0.01218 -0.16403 58 3PZ 0.00001 0.13760 -0.00004 0.00007 -0.00002 59 4XX -0.01190 0.00000 -0.00342 -0.01040 0.00072 60 4YY 0.01811 -0.00001 -0.00180 0.00259 0.01983 61 4ZZ -0.00432 0.00001 -0.00159 -0.00150 0.00121 62 4XY -0.01100 0.00000 -0.01129 0.01136 0.00003 63 4XZ 0.00000 0.00078 0.00000 0.00000 0.00000 64 4YZ -0.00001 -0.01718 0.00000 -0.00001 0.00000 65 7 O 1S 0.03053 0.00002 0.01638 -0.02823 0.04715 66 2S -0.07044 -0.00003 -0.03639 0.06155 -0.09317 67 2PX 0.00476 0.00013 -0.25690 -0.28533 0.10995 68 2PY 0.20523 -0.00006 0.02777 0.02865 0.26738 69 2PZ 0.00003 0.23594 0.00006 0.00010 0.00002 70 3S -0.09881 -0.00009 -0.08085 0.12645 -0.22051 71 3PX 0.01055 0.00006 -0.13108 -0.15473 0.07547 72 3PY 0.12104 -0.00004 0.00649 0.01218 0.16403 73 3PZ 0.00001 0.13760 0.00003 0.00007 0.00001 74 4XX -0.01190 0.00000 0.00342 -0.01040 0.00072 75 4YY 0.01811 -0.00001 0.00180 0.00259 0.01983 76 4ZZ -0.00432 0.00001 0.00159 -0.00150 0.00121 77 4XY 0.01100 0.00000 -0.01129 -0.01136 -0.00003 78 4XZ 0.00000 0.00078 0.00000 0.00000 0.00000 79 4YZ 0.00001 0.01718 0.00000 0.00001 0.00000 80 8 H 1S -0.14338 -0.00001 -0.19665 0.07944 0.13242 81 2S -0.08818 0.00000 -0.15674 0.06494 0.13894 82 9 H 1S -0.14338 -0.00001 0.19665 0.07944 0.13242 83 2S -0.08818 0.00000 0.15674 0.06495 0.13894 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 0.00001 -0.00009 0.00000 0.00000 2 2S -0.07562 -0.00003 0.00022 0.00002 0.00000 3 2PX 0.09197 0.00012 -0.00017 0.00004 -0.00004 4 2PY -0.00251 -0.00003 -0.00001 -0.00003 -0.00002 5 2PZ -0.00031 -0.27475 -0.12440 -0.31038 0.44562 6 3S -0.11501 -0.00004 0.00033 0.00000 0.00006 7 3PX -0.02587 0.00005 0.00014 0.00006 -0.00005 8 3PY 0.05684 -0.00002 -0.00017 0.00000 -0.00006 9 3PZ -0.00025 -0.16205 -0.09336 -0.22912 0.62704 10 4XX -0.01293 -0.00001 0.00003 0.00001 0.00000 11 4YY 0.01293 0.00000 -0.00004 0.00000 -0.00001 12 4ZZ 0.00305 0.00000 0.00000 -0.00001 0.00000 13 4XY -0.00437 0.00000 0.00002 -0.00001 0.00000 14 4XZ 0.00004 0.00889 0.01461 -0.01537 0.00794 15 4YZ -0.00003 0.00820 -0.01031 0.02022 0.02422 16 2 C 1S -0.03267 0.00001 0.00009 0.00000 0.00001 17 2S 0.07562 -0.00002 -0.00021 0.00002 0.00000 18 2PX -0.09197 0.00012 0.00017 0.00005 0.00006 19 2PY -0.00251 0.00002 0.00002 0.00002 -0.00003 20 2PZ 0.00034 -0.27475 0.12441 -0.31038 -0.44562 21 3S 0.11502 -0.00003 -0.00032 0.00000 -0.00011 22 3PX 0.02587 0.00006 -0.00013 0.00005 0.00010 23 3PY 0.05684 0.00002 -0.00016 0.00000 -0.00006 24 3PZ 0.00027 -0.16204 0.09337 -0.22912 -0.62704 25 4XX 0.01293 0.00000 -0.00003 0.00001 0.00000 26 4YY -0.01293 0.00000 0.00004 0.00000 0.00001 27 4ZZ -0.00305 0.00001 0.00000 -0.00001 0.00000 28 4XY -0.00437 0.00000 0.00002 0.00001 0.00000 29 4XZ -0.00004 0.00889 -0.01461 -0.01537 -0.00794 30 4YZ -0.00003 -0.00820 -0.01031 -0.02022 0.02422 31 3 C 1S 0.00000 -0.00001 0.00000 -0.00001 0.00000 32 2S 0.00000 0.00002 0.00000 0.00003 0.00001 33 2PX 0.00000 0.00010 0.00000 -0.00001 0.00000 34 2PY -0.19240 -0.00002 0.00051 0.00000 -0.00022 35 2PZ -0.00002 0.28289 0.00000 -0.08912 0.00000 36 3S 0.00000 0.00004 -0.00001 0.00000 0.00002 37 3PX 0.00000 0.00002 0.00000 -0.00006 -0.00001 38 3PY -0.00872 0.00000 -0.00001 0.00000 -0.00039 39 3PZ -0.00001 0.06792 0.00000 0.03626 0.00000 40 4XX 0.00000 -0.00002 0.00000 0.00001 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00002 0.00000 42 4ZZ 0.00000 0.00002 0.00000 -0.00003 0.00000 43 4XY -0.02625 0.00000 0.00007 0.00000 0.00001 44 4XZ 0.00000 -0.03092 0.00000 0.02569 0.00000 45 4YZ -0.00007 0.00000 -0.02728 0.00000 -0.01826 46 4 H 1S 0.00001 -0.17283 0.00000 0.10767 0.00000 47 2S 0.00001 -0.18292 0.00000 0.18012 -0.00001 48 5 H 1S -0.00001 0.17285 0.00000 -0.10774 0.00000 49 2S -0.00001 0.18293 0.00000 -0.18031 -0.00001 50 6 O 1S -0.04068 -0.00001 0.00010 0.00000 -0.00003 51 2S 0.08409 0.00002 -0.00020 -0.00001 0.00004 52 2PX -0.07172 -0.00003 0.00016 -0.00005 -0.00004 53 2PY 0.43680 0.00002 -0.00131 0.00003 -0.00009 54 2PZ -0.00127 -0.20910 -0.44192 0.34780 -0.18778 55 3S 0.14317 0.00007 -0.00030 0.00004 0.00036 56 3PX -0.05501 -0.00001 0.00012 -0.00005 -0.00006 57 3PY 0.29133 0.00001 -0.00089 0.00000 -0.00014 58 3PZ -0.00089 -0.13859 -0.31024 0.28646 -0.21680 59 4XX -0.00003 0.00000 0.00000 0.00000 -0.00002 60 4YY -0.02165 0.00000 0.00007 0.00000 0.00000 61 4ZZ 0.00320 -0.00001 -0.00002 0.00000 -0.00001 62 4XY 0.00889 0.00000 -0.00002 0.00000 0.00000 63 4XZ -0.00002 -0.01502 -0.00770 -0.00101 0.01699 64 4YZ 0.00006 0.00749 0.01802 -0.00824 0.00536 65 7 O 1S 0.04068 -0.00001 -0.00010 0.00000 0.00003 66 2S -0.08409 0.00001 0.00020 -0.00001 -0.00004 67 2PX 0.07173 -0.00002 -0.00018 -0.00005 0.00006 68 2PY 0.43680 0.00005 -0.00134 -0.00003 -0.00008 69 2PZ 0.00131 -0.20908 0.44192 0.34780 0.18778 70 3S -0.14317 0.00005 0.00032 0.00001 -0.00031 71 3PX 0.05502 -0.00001 -0.00014 -0.00006 0.00009 72 3PY 0.29133 0.00004 -0.00090 -0.00001 -0.00012 73 3PZ 0.00091 -0.13858 0.31024 0.28646 0.21680 74 4XX 0.00003 0.00000 0.00000 0.00000 0.00002 75 4YY 0.02165 0.00000 -0.00007 0.00000 0.00000 76 4ZZ -0.00320 -0.00001 0.00002 0.00000 0.00001 77 4XY 0.00889 0.00000 -0.00002 0.00000 0.00000 78 4XZ 0.00002 -0.01502 0.00770 -0.00101 -0.01699 79 4YZ 0.00006 -0.00749 0.01802 0.00824 0.00536 80 8 H 1S 0.00080 0.00001 0.00004 -0.00001 0.00001 81 2S 0.02063 0.00002 -0.00003 -0.00003 0.00002 82 9 H 1S -0.00080 0.00002 -0.00005 -0.00001 -0.00001 83 2S -0.02063 0.00002 0.00002 -0.00002 -0.00003 21 22 23 24 25 V V V V V Eigenvalues -- 0.11206 0.11862 0.12951 0.14385 0.16597 1 1 C 1S -0.06164 -0.02095 0.00418 -0.06844 0.07852 2 2S 0.14214 0.07111 0.01594 0.08767 -0.15257 3 2PX -0.06970 0.08907 -0.29624 -0.07244 -0.19409 4 2PY 0.12655 0.06954 -0.09442 0.16320 -0.03558 5 2PZ 0.00011 0.00006 -0.00002 -0.00004 0.00005 6 3S 0.33865 0.28495 -0.37465 1.19914 -0.96289 7 3PX 0.18113 0.27843 -0.63545 -0.26665 -0.98605 8 3PY 0.54559 0.13716 -0.18596 0.61046 -0.28328 9 3PZ 0.00021 0.00006 -0.00008 -0.00008 -0.00001 10 4XX -0.01727 -0.00084 -0.01413 -0.02348 0.00782 11 4YY 0.00145 0.00192 0.01208 0.00873 0.01857 12 4ZZ 0.00433 -0.00031 0.00445 0.01036 -0.00223 13 4XY -0.00379 -0.01047 0.03207 0.01276 -0.01582 14 4XZ 0.00000 0.00001 0.00000 -0.00001 0.00001 15 4YZ 0.00000 -0.00001 0.00000 0.00001 0.00000 16 2 C 1S 0.06164 -0.02095 0.00418 -0.06844 -0.07852 17 2S -0.14214 0.07111 0.01594 0.08767 0.15257 18 2PX 0.06971 0.08907 -0.29624 -0.07244 0.19409 19 2PY 0.12655 -0.06954 0.09443 -0.16320 -0.03558 20 2PZ -0.00011 0.00008 -0.00004 -0.00006 -0.00005 21 3S -0.33863 0.28496 -0.37465 1.19915 0.96288 22 3PX -0.18111 0.27843 -0.63545 -0.26665 0.98605 23 3PY 0.54558 -0.13718 0.18597 -0.61046 -0.28329 24 3PZ -0.00023 0.00009 -0.00012 -0.00014 0.00001 25 4XX 0.01727 -0.00084 -0.01413 -0.02348 -0.00782 26 4YY -0.00145 0.00192 0.01208 0.00873 -0.01857 27 4ZZ -0.00433 -0.00031 0.00445 0.01036 0.00223 28 4XY -0.00379 0.01047 -0.03207 -0.01276 -0.01582 29 4XZ 0.00000 0.00001 0.00000 -0.00001 -0.00001 30 4YZ 0.00000 0.00001 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 -0.11020 -0.02665 -0.04138 0.00000 32 2S 0.00000 0.18623 0.02686 0.05835 0.00000 33 2PX 0.00000 -0.25432 -0.18560 0.17354 0.00000 34 2PY 0.38434 0.00000 0.00000 0.00000 0.26061 35 2PZ 0.00001 0.00007 0.00009 -0.00029 0.00028 36 3S 0.00003 1.66279 0.58788 0.36963 0.00000 37 3PX 0.00000 -0.72773 -0.55360 0.55476 0.00001 38 3PY 0.96234 -0.00001 0.00001 0.00000 0.65639 39 3PZ 0.00002 0.00022 0.00017 -0.00071 0.00073 40 4XX 0.00000 -0.00775 -0.00080 -0.01947 0.00000 41 4YY 0.00000 -0.00516 0.01014 0.00408 0.00000 42 4ZZ 0.00000 -0.01636 -0.01213 0.00894 0.00000 43 4XY -0.03309 0.00000 0.00000 0.00000 -0.01290 44 4XZ 0.00000 -0.00001 0.00000 0.00001 0.00001 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S 0.00000 -0.05131 -0.04983 -0.02289 0.00003 47 2S -0.00001 -1.25489 -0.63709 0.08889 0.00084 48 5 H 1S 0.00000 -0.05128 -0.04982 -0.02281 -0.00003 49 2S -0.00003 -1.25460 -0.63699 0.09013 -0.00084 50 6 O 1S 0.07357 -0.00818 0.02530 0.07649 0.03832 51 2S -0.12377 0.02988 -0.05128 -0.09622 -0.01262 52 2PX 0.05793 0.05368 -0.16471 -0.16695 0.15513 53 2PY 0.12562 -0.02163 0.04760 0.13340 0.02395 54 2PZ -0.00017 -0.00003 -0.00006 -0.00001 -0.00013 55 3S -0.77940 0.10007 -0.26728 -1.02711 -0.70190 56 3PX 0.13815 0.14199 -0.22144 -0.36143 0.15157 57 3PY 0.21006 -0.09109 0.08381 0.29403 0.20013 58 3PZ -0.00024 -0.00003 -0.00006 -0.00004 -0.00027 59 4XX 0.04138 0.01846 0.01001 0.02578 0.02285 60 4YY 0.00570 0.00506 0.00521 0.01964 0.02107 61 4ZZ 0.01923 -0.00621 -0.00046 0.04115 0.02283 62 4XY -0.00324 0.00446 -0.00482 0.01221 0.00611 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00001 0.00000 0.00000 0.00001 0.00000 65 7 O 1S -0.07357 -0.00818 0.02530 0.07649 -0.03833 66 2S 0.12377 0.02988 -0.05128 -0.09622 0.01262 67 2PX -0.05792 0.05368 -0.16471 -0.16696 -0.15513 68 2PY 0.12562 0.02163 -0.04760 -0.13340 0.02395 69 2PZ 0.00017 -0.00004 -0.00005 -0.00001 0.00003 70 3S 0.77940 0.10005 -0.26728 -1.02711 0.70190 71 3PX -0.13814 0.14199 -0.22144 -0.36143 -0.15157 72 3PY 0.21006 0.09108 -0.08381 -0.29403 0.20013 73 3PZ 0.00025 -0.00004 -0.00006 -0.00004 0.00005 74 4XX -0.04138 0.01846 0.01001 0.02578 -0.02285 75 4YY -0.00570 0.00506 0.00521 0.01964 -0.02107 76 4ZZ -0.01923 -0.00621 -0.00046 0.04115 -0.02283 77 4XY -0.00324 -0.00446 0.00482 -0.01221 0.00611 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00001 0.00000 0.00000 -0.00001 0.00001 80 8 H 1S -0.08580 -0.03932 0.07323 -0.01734 0.01740 81 2S -0.85900 -0.59587 1.03527 -0.82213 1.46477 82 9 H 1S 0.08580 -0.03932 0.07323 -0.01734 -0.01740 83 2S 0.85897 -0.59590 1.03527 -0.82214 -1.46477 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 0.00004 0.04049 0.00622 -0.11510 -0.01392 2 2S -0.00007 -0.09651 0.00897 0.08847 -0.27935 3 2PX -0.00013 0.04765 -0.18394 -0.26052 -0.28687 4 2PY -0.00003 -0.14427 0.16508 -0.14671 0.33748 5 2PZ -0.00720 -0.00001 -0.00007 -0.00009 -0.00002 6 3S -0.00078 -0.48233 -1.31702 3.33531 0.14122 7 3PX -0.00056 0.08439 -1.02733 -1.46062 0.41904 8 3PY -0.00039 -0.16391 1.89907 -2.35363 -0.45222 9 3PZ 0.00776 -0.00001 -0.00035 -0.00027 -0.00001 10 4XX 0.00001 -0.00101 -0.01607 0.00145 -0.02853 11 4YY 0.00001 0.00266 0.01364 -0.03279 -0.08176 12 4ZZ -0.00001 -0.00027 0.01125 0.01564 0.03106 13 4XY -0.00001 -0.01680 -0.00552 -0.00233 0.00631 14 4XZ 0.00196 0.00000 -0.00001 -0.00001 -0.00003 15 4YZ 0.00791 0.00000 0.00000 0.00000 0.00001 16 2 C 1S -0.00004 0.04050 -0.00622 0.11510 -0.01392 17 2S 0.00010 -0.09651 -0.00897 -0.08847 -0.27935 18 2PX 0.00009 0.04765 0.18394 0.26052 -0.28687 19 2PY -0.00001 0.14427 0.16507 -0.14672 -0.33747 20 2PZ -0.00720 -0.00001 0.00006 0.00010 -0.00003 21 3S 0.00026 -0.48234 1.31702 -3.33531 0.14121 22 3PX 0.00051 0.08438 1.02736 1.46059 0.41905 23 3PY 0.00008 0.16391 1.89906 -2.35365 0.45221 24 3PZ 0.00777 0.00000 0.00031 0.00038 -0.00002 25 4XX 0.00000 -0.00101 0.01607 -0.00145 -0.02854 26 4YY -0.00001 0.00266 -0.01364 0.03279 -0.08176 27 4ZZ -0.00001 -0.00027 -0.01125 -0.01564 0.03106 28 4XY 0.00000 0.01680 -0.00552 -0.00233 -0.00631 29 4XZ 0.00196 0.00000 0.00001 0.00001 -0.00003 30 4YZ -0.00791 0.00000 0.00000 0.00000 -0.00001 31 3 C 1S 0.00011 -0.13647 0.00000 0.00000 0.00211 32 2S -0.00015 0.22885 0.00000 0.00000 -0.33456 33 2PX -0.00042 0.27813 0.00000 0.00000 -0.50359 34 2PY 0.00015 0.00000 -0.05630 -0.43900 0.00000 35 2PZ -0.50837 -0.00043 0.00000 0.00001 0.00020 36 3S -0.00131 1.73383 0.00000 0.00000 0.92956 37 3PX -0.00136 0.98086 -0.00001 0.00000 1.29672 38 3PY 0.00039 -0.00001 -0.97000 0.42996 -0.00001 39 3PZ -1.30617 -0.00114 -0.00002 0.00000 -0.00047 40 4XX 0.00000 -0.00684 0.00000 0.00000 -0.03445 41 4YY 0.00002 -0.03489 0.00000 0.00000 0.04247 42 4ZZ -0.00001 0.03575 0.00000 0.00000 0.00579 43 4XY -0.00001 0.00000 0.01203 0.02725 0.00000 44 4XZ -0.01203 0.00002 0.00000 0.00000 0.00002 45 4YZ 0.00000 0.00000 -0.00002 -0.00001 0.00000 46 4 H 1S -0.06128 0.04667 0.00000 0.00000 0.06115 47 2S -1.52469 -0.25635 -0.00001 0.00001 0.10317 48 5 H 1S 0.06126 0.04669 0.00000 0.00001 0.06117 49 2S 1.52505 -0.25465 0.00001 -0.00001 0.10309 50 6 O 1S -0.00003 0.04058 0.02775 0.03966 0.01682 51 2S 0.00005 -0.04601 -0.05516 -0.02170 0.01980 52 2PX 0.00004 0.22384 -0.27015 -0.21532 -0.11642 53 2PY -0.00018 0.25019 -0.07831 -0.00385 -0.05055 54 2PZ 0.09894 0.00006 0.00002 0.00002 0.00005 55 3S 0.00036 -0.60870 -0.39221 -0.99288 -0.45616 56 3PX 0.00005 0.40095 -0.71795 -0.36378 0.05417 57 3PY -0.00029 0.51215 -0.17476 0.36769 0.36217 58 3PZ 0.20780 0.00009 0.00000 -0.00012 -0.00002 59 4XX 0.00001 0.00126 -0.00479 0.00993 0.04869 60 4YY -0.00001 0.01699 0.01610 -0.00424 -0.05862 61 4ZZ -0.00002 0.02658 0.00455 0.03780 0.05244 62 4XY 0.00000 0.00972 0.02512 -0.04224 -0.04242 63 4XZ 0.00487 0.00001 0.00000 0.00001 0.00002 64 4YZ 0.01230 0.00001 0.00000 0.00001 0.00001 65 7 O 1S -0.00007 0.04058 -0.02775 -0.03966 0.01682 66 2S 0.00007 -0.04601 0.05516 0.02170 0.01980 67 2PX -0.00013 0.22384 0.27015 0.21532 -0.11641 68 2PY 0.00021 -0.25019 -0.07831 -0.00385 0.05055 69 2PZ 0.09894 0.00006 -0.00001 -0.00001 0.00006 70 3S 0.00115 -0.60871 0.39221 0.99287 -0.45616 71 3PX -0.00013 0.40094 0.71794 0.36378 0.05417 72 3PY 0.00051 -0.51216 -0.17476 0.36769 -0.36216 73 3PZ 0.20780 0.00008 0.00002 0.00012 -0.00002 74 4XX -0.00002 0.00126 0.00479 -0.00993 0.04869 75 4YY -0.00003 0.01699 -0.01610 0.00424 -0.05862 76 4ZZ -0.00004 0.02658 -0.00455 -0.03780 0.05244 77 4XY 0.00001 -0.00972 0.02512 -0.04224 0.04242 78 4XZ 0.00487 0.00001 0.00000 -0.00001 0.00002 79 4YZ -0.01230 -0.00001 0.00000 0.00001 -0.00001 80 8 H 1S 0.00003 -0.04552 -0.06555 -0.12629 -0.17685 81 2S 0.00107 0.37124 -0.16096 1.24794 0.00253 82 9 H 1S 0.00001 -0.04552 0.06555 0.12629 -0.17685 83 2S -0.00053 0.37125 0.16096 -1.24794 0.00253 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 0.00006 0.03743 -0.06396 -0.02173 0.04356 2 2S 0.00014 -0.01308 0.12264 -0.64525 0.27356 3 2PX 0.00037 0.27885 -0.15212 0.21951 -0.50905 4 2PY -0.00048 -0.28110 -0.10021 -0.05707 0.48700 5 2PZ 0.64977 -0.00111 0.00018 0.00031 -0.00014 6 3S 0.00017 0.25929 1.52257 1.14463 -1.36678 7 3PX -0.00026 -0.22686 -0.33896 -0.54952 1.35334 8 3PY 0.00094 0.57489 -1.18629 0.21447 -0.03197 9 3PZ -0.60704 0.00099 -0.00035 -0.00037 0.00035 10 4XX 0.00011 0.05045 -0.02683 -0.04738 -0.04953 11 4YY 0.00004 0.00981 -0.01650 -0.07314 0.11094 12 4ZZ -0.00003 -0.01351 0.02538 0.01066 -0.01520 13 4XY -0.00004 -0.02726 -0.02276 -0.10781 0.01416 14 4XZ -0.01339 0.00003 -0.00001 -0.00002 -0.00001 15 4YZ -0.03443 0.00007 0.00000 -0.00005 0.00000 16 2 C 1S 0.00006 0.03743 0.06396 -0.02173 -0.04356 17 2S 0.00014 -0.01308 -0.12264 -0.64525 -0.27356 18 2PX 0.00037 0.27885 0.15212 0.21950 0.50906 19 2PY 0.00049 0.28110 -0.10021 0.05707 0.48700 20 2PZ 0.64977 -0.00113 -0.00020 0.00028 0.00017 21 3S 0.00019 0.25930 -1.52256 1.14462 1.36679 22 3PX -0.00029 -0.22687 0.33895 -0.54951 -1.35335 23 3PY -0.00094 -0.57488 -1.18629 -0.21445 -0.03195 24 3PZ -0.60704 0.00101 0.00042 -0.00035 -0.00042 25 4XX 0.00011 0.05045 0.02683 -0.04738 0.04953 26 4YY 0.00004 0.00981 0.01650 -0.07314 -0.11094 27 4ZZ -0.00004 -0.01351 -0.02538 0.01066 0.01520 28 4XY 0.00004 0.02726 -0.02276 0.10781 0.01416 29 4XZ -0.01339 0.00004 0.00001 -0.00002 0.00001 30 4YZ 0.03443 -0.00007 0.00000 0.00005 0.00001 31 3 C 1S 0.00005 0.02980 0.00000 0.00852 0.00000 32 2S -0.00066 -0.33410 0.00000 0.00765 0.00000 33 2PX -0.00106 -0.68988 0.00000 0.14495 0.00000 34 2PY 0.00001 0.00000 0.85092 0.00000 -0.11335 35 2PZ 0.25391 -0.00008 0.00002 -0.00025 -0.00004 36 3S 0.00117 0.58423 0.00000 -0.04859 0.00000 37 3PX 0.00235 1.42831 0.00000 -0.86590 0.00000 38 3PY -0.00001 0.00000 -1.47144 0.00000 0.20132 39 3PZ -0.63399 0.00045 -0.00002 0.00091 0.00010 40 4XX -0.00004 -0.00361 0.00000 0.04432 0.00000 41 4YY 0.00006 0.04077 0.00000 0.01871 0.00000 42 4ZZ 0.00004 0.01484 0.00000 -0.05075 0.00000 43 4XY 0.00000 0.00000 -0.07921 0.00000 -0.02711 44 4XZ -0.04944 0.00009 0.00000 0.00001 0.00001 45 4YZ 0.00000 0.00000 0.00003 0.00000 -0.00004 46 4 H 1S -0.17289 0.13887 0.00000 -0.19383 0.00002 47 2S -0.13184 0.16803 0.00000 -0.18726 0.00002 48 5 H 1S 0.17343 0.13823 0.00000 -0.19431 -0.00003 49 2S 0.13252 0.16759 0.00000 -0.18737 -0.00002 50 6 O 1S -0.00001 -0.00478 0.01084 0.01216 -0.00691 51 2S 0.00041 0.26281 -0.11748 -0.03049 0.01567 52 2PX 0.00009 0.04610 -0.02697 0.08811 -0.15698 53 2PY -0.00042 -0.26831 0.28196 -0.22087 0.12525 54 2PZ 0.12387 -0.00011 -0.00004 -0.00004 -0.00003 55 3S -0.00171 -1.01994 0.45555 -0.31782 0.65990 56 3PX -0.00010 -0.09938 -0.29626 -0.26162 0.30195 57 3PY 0.00050 0.27605 -0.02070 0.10960 -0.15536 58 3PZ 0.15940 -0.00031 0.00010 -0.00011 0.00004 59 4XX -0.00001 0.01003 0.03550 -0.05306 0.11204 60 4YY 0.00000 0.00616 -0.00507 -0.00915 -0.01284 61 4ZZ 0.00021 0.12456 -0.04927 0.02757 -0.03760 62 4XY -0.00002 -0.00895 0.06227 0.04772 -0.04410 63 4XZ 0.02221 -0.00005 -0.00001 -0.00003 0.00004 64 4YZ -0.00623 0.00003 -0.00004 0.00000 0.00000 65 7 O 1S -0.00001 -0.00478 -0.01084 0.01216 0.00691 66 2S 0.00041 0.26281 0.11748 -0.03049 -0.01567 67 2PX 0.00009 0.04610 0.02697 0.08811 0.15698 68 2PY 0.00043 0.26831 0.28196 0.22087 0.12525 69 2PZ 0.12387 -0.00010 0.00004 -0.00004 0.00001 70 3S -0.00174 -1.01994 -0.45555 -0.31781 -0.65990 71 3PX -0.00011 -0.09939 0.29626 -0.26162 -0.30196 72 3PY -0.00050 -0.27605 -0.02071 -0.10960 -0.15536 73 3PZ 0.15940 -0.00032 -0.00011 -0.00013 -0.00006 74 4XX -0.00001 0.01003 -0.03550 -0.05306 -0.11204 75 4YY 0.00000 0.00616 0.00507 -0.00915 0.01284 76 4ZZ 0.00022 0.12456 0.04928 0.02757 0.03760 77 4XY 0.00002 0.00895 0.06227 -0.04771 -0.04409 78 4XZ 0.02221 -0.00005 0.00001 -0.00004 -0.00005 79 4YZ 0.00623 -0.00004 -0.00005 0.00000 0.00000 80 8 H 1S 0.00029 0.13421 -0.15250 -0.41894 0.23087 81 2S -0.00039 -0.23987 0.59226 0.25966 -0.34407 82 9 H 1S 0.00029 0.13421 0.15250 -0.41894 -0.23087 83 2S -0.00039 -0.23987 -0.59226 0.25966 0.34407 36 37 38 39 40 V V V V V Eigenvalues -- 0.62259 0.67071 0.73050 0.81339 0.81348 1 1 C 1S -0.00002 0.00002 0.00203 0.02215 0.00606 2 2S 0.00001 -0.00013 -0.32018 0.32807 0.09043 3 2PX 0.00012 0.00011 0.34812 -0.17661 -0.04867 4 2PY -0.00011 0.00010 0.26363 -0.04179 -0.01159 5 2PZ -0.75345 0.30242 -0.00012 -0.00500 0.01849 6 3S 0.00019 -0.00024 -0.19455 -0.37687 -0.10402 7 3PX -0.00018 -0.00015 -0.87822 0.34058 0.09413 8 3PY -0.00003 -0.00040 -0.93844 0.08045 0.02264 9 3PZ 1.26249 -0.40082 0.00017 -0.00226 0.00759 10 4XX -0.00002 0.00006 0.06669 0.07866 0.02151 11 4YY -0.00003 -0.00005 -0.06707 0.03559 0.00982 12 4ZZ 0.00002 -0.00001 -0.00220 -0.03882 -0.01064 13 4XY 0.00000 0.00013 0.04952 -0.02996 -0.00825 14 4XZ 0.02246 -0.04362 0.00007 -0.00861 0.03132 15 4YZ -0.01614 -0.05992 0.00005 -0.00104 0.00359 16 2 C 1S 0.00002 0.00003 0.00203 0.02215 0.00606 17 2S -0.00003 -0.00014 -0.32018 0.32807 0.09043 18 2PX -0.00011 0.00008 0.34812 -0.17663 -0.04859 19 2PY -0.00010 -0.00020 -0.26363 0.04181 0.01148 20 2PZ 0.75345 0.30242 -0.00013 -0.00499 0.01849 21 3S -0.00014 -0.00021 -0.19456 -0.37696 -0.10359 22 3PX 0.00014 -0.00015 -0.87821 0.34068 0.09366 23 3PY -0.00005 0.00056 0.93844 -0.08057 -0.02209 24 3PZ -1.26249 -0.40082 0.00017 -0.00226 0.00759 25 4XX 0.00003 0.00006 0.06669 0.07866 0.02150 26 4YY 0.00002 -0.00002 -0.06707 0.03558 0.00984 27 4ZZ -0.00002 -0.00002 -0.00220 -0.03881 -0.01064 28 4XY 0.00000 -0.00013 -0.04952 0.02996 0.00825 29 4XZ -0.02246 -0.04361 0.00007 -0.00861 0.03132 30 4YZ -0.01614 0.05992 -0.00005 0.00104 -0.00359 31 3 C 1S 0.00000 0.00002 -0.01722 -0.07501 -0.02056 32 2S -0.00001 -0.00009 -0.38912 0.11282 0.03156 33 2PX 0.00000 -0.00031 -0.00662 -0.25570 -0.06987 34 2PY 0.00025 0.00001 0.00000 0.00000 -0.00001 35 2PZ 0.00000 -0.63936 0.00092 -0.22957 0.83611 36 3S 0.00001 0.00001 0.79252 0.02248 0.00484 37 3PX 0.00000 0.00090 -0.79739 0.69305 0.19007 38 3PY -0.00043 -0.00004 0.00000 -0.00001 0.00003 39 3PZ 0.00000 1.83963 -0.00212 0.46205 -1.68185 40 4XX 0.00000 0.00013 0.07007 -0.07927 -0.02166 41 4YY 0.00000 -0.00009 -0.11449 0.08683 0.02395 42 4ZZ 0.00000 -0.00004 -0.04809 -0.06888 -0.01899 43 4XY -0.00002 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.10449 0.00004 -0.04948 0.18052 45 4YZ -0.00295 0.00000 0.00000 0.00000 0.00000 46 4 H 1S 0.00000 0.36208 -0.18813 -0.74244 0.46557 47 2S 0.00000 0.57122 -0.44507 0.99942 -1.38114 48 5 H 1S 0.00000 -0.36162 -0.18864 -0.40114 -0.77919 49 2S 0.00000 -0.57142 -0.44191 0.15372 1.69872 50 6 O 1S 0.00000 -0.00001 -0.00067 0.00906 0.00249 51 2S -0.00003 0.00020 -0.05822 -0.29485 -0.08088 52 2PX -0.00001 -0.00005 0.18551 0.28622 0.07829 53 2PY 0.00008 0.00019 0.14032 -0.15185 -0.04172 54 2PZ -0.06949 -0.24435 0.00023 0.03088 -0.11353 55 3S 0.00019 -0.00027 -0.10103 0.40561 0.11159 56 3PX -0.00001 -0.00005 -0.15857 -0.22180 -0.06052 57 3PY -0.00005 -0.00003 0.11039 0.24287 0.06654 58 3PZ -0.11507 -0.04411 0.00003 -0.07203 0.26306 59 4XX 0.00002 0.00000 -0.09747 -0.03422 -0.00932 60 4YY 0.00000 0.00010 0.01510 -0.14132 -0.03880 61 4ZZ -0.00003 0.00008 0.02013 -0.09526 -0.02614 62 4XY 0.00001 -0.00003 -0.03588 -0.00080 -0.00022 63 4XZ -0.03073 0.00120 -0.00005 0.01314 -0.04791 64 4YZ 0.03360 -0.02961 0.00001 0.01383 -0.05052 65 7 O 1S 0.00000 -0.00001 -0.00067 0.00906 0.00249 66 2S 0.00004 0.00023 -0.05822 -0.29485 -0.08087 67 2PX 0.00002 -0.00005 0.18551 0.28622 0.07830 68 2PY 0.00009 -0.00019 -0.14032 0.15185 0.04172 69 2PZ 0.06949 -0.24435 0.00025 0.03088 -0.11353 70 3S -0.00025 -0.00032 -0.10103 0.40564 0.11145 71 3PX -0.00001 -0.00003 -0.15857 -0.22180 -0.06056 72 3PY -0.00007 0.00001 -0.11039 -0.24286 -0.06660 73 3PZ 0.11507 -0.04412 0.00002 -0.07204 0.26306 74 4XX -0.00003 0.00002 -0.09747 -0.03422 -0.00932 75 4YY 0.00000 0.00010 0.01510 -0.14131 -0.03880 76 4ZZ 0.00003 0.00008 0.02013 -0.09526 -0.02613 77 4XY 0.00001 0.00003 0.03588 0.00080 0.00021 78 4XZ 0.03073 0.00120 -0.00006 0.01314 -0.04791 79 4YZ 0.03360 0.02961 -0.00001 -0.01383 0.05052 80 8 H 1S -0.00009 0.00049 0.36610 0.06657 0.01798 81 2S 0.00008 -0.00014 0.51699 -0.13826 -0.03811 82 9 H 1S 0.00009 0.00056 0.36610 0.06657 0.01794 83 2S -0.00006 -0.00012 0.51699 -0.13835 -0.03772 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 0.00614 0.01541 0.01285 0.00002 -0.01372 2 2S -0.03243 -0.78809 0.17325 0.00000 -0.33063 3 2PX -0.53892 -0.39212 -0.13474 -0.00016 0.03545 4 2PY -0.66385 -0.39682 -0.01231 0.00015 0.01366 5 2PZ -0.00005 -0.00006 -0.00004 -0.06550 -0.00003 6 3S -2.13381 1.86650 -0.21200 0.00243 -0.60033 7 3PX 2.65197 0.91035 0.23507 -0.00148 1.55428 8 3PY 3.00662 1.05072 -0.02903 -0.00189 1.12391 9 3PZ 0.00033 0.00018 0.00001 0.44937 0.00079 10 4XX 0.01583 -0.00212 0.08229 0.00022 -0.15944 11 4YY -0.14628 -0.03669 0.01262 0.00006 -0.02600 12 4ZZ 0.01289 -0.06825 -0.03668 -0.00009 0.04557 13 4XY 0.02385 0.12377 0.00526 0.00001 -0.05360 14 4XZ -0.00001 0.00004 0.00000 -0.00193 -0.00003 15 4YZ 0.00001 0.00003 -0.00001 0.01331 0.00001 16 2 C 1S -0.00614 0.01541 0.01285 -0.00002 0.01372 17 2S 0.03243 -0.78809 0.17325 -0.00002 0.33063 18 2PX 0.53892 -0.39212 -0.13474 0.00017 -0.03545 19 2PY -0.66385 0.39683 0.01231 0.00015 0.01366 20 2PZ 0.00004 -0.00007 -0.00005 0.06551 0.00001 21 3S 2.13383 1.86649 -0.21200 -0.00242 0.60032 22 3PX -2.65193 0.91035 0.23508 0.00146 -1.55426 23 3PY 3.00665 -1.05074 0.02902 -0.00187 1.12393 24 3PZ -0.00042 0.00020 0.00003 -0.44937 -0.00081 25 4XX -0.01583 -0.00212 0.08229 -0.00022 0.15944 26 4YY 0.14628 -0.03668 0.01262 -0.00006 0.02600 27 4ZZ -0.01289 -0.06825 -0.03668 0.00009 -0.04557 28 4XY 0.02385 -0.12377 -0.00526 0.00000 -0.05360 29 4XZ 0.00000 0.00004 0.00000 0.00193 0.00003 30 4YZ 0.00000 -0.00003 0.00001 0.01331 0.00001 31 3 C 1S 0.00000 -0.01365 -0.00193 0.00000 0.00000 32 2S 0.00000 -0.03290 -1.19898 0.00000 0.00000 33 2PX 0.00000 0.01964 0.53104 -0.00001 0.00000 34 2PY -0.04426 0.00000 0.00000 0.00045 -0.27283 35 2PZ -0.00006 0.00028 -0.00010 0.00000 0.00000 36 3S 0.00000 -0.04519 3.14311 -0.00002 0.00000 37 3PX 0.00000 -0.16822 -0.41374 -0.00001 0.00001 38 3PY 0.12112 0.00000 0.00000 -0.00138 0.96463 39 3PZ 0.00008 -0.00044 -0.00001 0.00000 -0.00002 40 4XX 0.00000 0.04255 -0.03994 0.00000 0.00000 41 4YY 0.00000 -0.04167 -0.07269 0.00000 0.00000 42 4ZZ 0.00000 -0.04074 0.01994 0.00000 0.00000 43 4XY -0.02379 0.00000 0.00000 0.00004 -0.03179 44 4XZ -0.00002 -0.00001 0.00008 0.00000 0.00000 45 4YZ -0.00002 0.00000 0.00000 -0.11463 -0.00018 46 4 H 1S -0.00006 -0.05548 0.40439 0.00000 -0.00001 47 2S 0.00011 -0.00556 -1.21404 0.00000 -0.00001 48 5 H 1S 0.00007 -0.05565 0.40412 0.00000 0.00001 49 2S -0.00011 -0.00478 -1.21350 0.00000 0.00001 50 6 O 1S -0.00651 -0.01177 0.00282 0.00001 -0.00708 51 2S -0.07903 -0.06180 -0.24490 -0.00070 0.39213 52 2PX -0.03423 0.02958 0.09360 0.00045 -0.22472 53 2PY 0.03162 0.05935 -0.30400 -0.00043 0.25735 54 2PZ 0.00003 0.00007 -0.00011 0.66392 0.00090 55 3S 0.81545 0.25236 0.17036 0.00099 -0.44543 56 3PX 0.19558 -0.05064 0.03639 -0.00115 0.70259 57 3PY -0.29545 -0.33131 0.51048 0.00091 -0.58448 58 3PZ 0.00003 -0.00002 0.00007 -0.86072 -0.00115 59 4XX -0.02017 -0.06865 -0.10027 -0.00027 0.17399 60 4YY 0.02655 0.03796 -0.07853 -0.00016 0.05127 61 4ZZ -0.04973 -0.03085 -0.08222 -0.00025 0.12986 62 4XY -0.06646 -0.02402 -0.06202 -0.00001 0.04040 63 4XZ 0.00002 -0.00003 0.00002 0.05569 0.00008 64 4YZ -0.00001 -0.00001 -0.00001 -0.00774 0.00002 65 7 O 1S 0.00651 -0.01177 0.00282 -0.00001 0.00708 66 2S 0.07903 -0.06180 -0.24490 0.00069 -0.39213 67 2PX 0.03423 0.02958 0.09360 -0.00045 0.22473 68 2PY 0.03161 -0.05935 0.30400 -0.00042 0.25735 69 2PZ 0.00000 0.00008 -0.00011 -0.66393 -0.00088 70 3S -0.81545 0.25236 0.17036 -0.00097 0.44544 71 3PX -0.19558 -0.05064 0.03638 0.00113 -0.70259 72 3PY -0.29544 0.33131 -0.51048 0.00090 -0.58447 73 3PZ -0.00009 -0.00003 0.00007 0.86072 0.00112 74 4XX 0.02017 -0.06865 -0.10027 0.00027 -0.17399 75 4YY -0.02654 0.03796 -0.07854 0.00016 -0.05127 76 4ZZ 0.04974 -0.03085 -0.08222 0.00024 -0.12986 77 4XY -0.06646 0.02402 0.06203 -0.00001 0.04040 78 4XZ -0.00001 -0.00003 0.00002 -0.05569 -0.00008 79 4YZ -0.00002 0.00001 0.00001 -0.00774 0.00003 80 8 H 1S 0.22557 0.40123 0.03956 0.00047 -0.52583 81 2S -2.23712 -1.76299 -0.12474 0.00055 -0.65020 82 9 H 1S -0.22557 0.40124 0.03956 -0.00047 0.52583 83 2S 2.23711 -1.76300 -0.12475 -0.00054 0.65020 46 47 48 49 50 V V V V V Eigenvalues -- 1.03209 1.05835 1.06479 1.13706 1.21242 1 1 C 1S -0.02394 0.00835 0.00001 0.00643 0.01120 2 2S -1.39900 0.10398 0.00025 -0.03899 0.24241 3 2PX -0.20311 -0.16628 -0.00023 -0.07339 0.11970 4 2PY 0.27133 0.15949 0.00020 -0.10835 -0.11108 5 2PZ -0.00004 0.00000 0.01093 0.00001 0.00002 6 3S 6.01625 -0.92508 -0.00077 0.84117 -0.96564 7 3PX -0.29609 2.34507 0.00147 -0.02392 0.85055 8 3PY -2.49101 0.39549 -0.00066 0.72813 0.18333 9 3PZ -0.00020 0.00019 0.13261 0.00004 0.00016 10 4XX -0.09228 -0.00732 0.00002 -0.03281 -0.04208 11 4YY 0.04364 -0.00398 0.00003 0.00247 0.08506 12 4ZZ -0.06060 0.00306 -0.00003 0.03489 -0.08396 13 4XY -0.01298 -0.04976 0.00006 -0.12574 0.07679 14 4XZ -0.00002 -0.00003 0.07658 0.00006 -0.00005 15 4YZ 0.00000 0.00006 -0.11946 -0.00020 -0.00007 16 2 C 1S 0.02394 -0.00835 0.00001 0.00643 0.01120 17 2S 1.39900 -0.10398 0.00047 -0.03899 0.24241 18 2PX 0.20311 0.16629 0.00000 -0.07339 0.11970 19 2PY 0.27133 0.15948 0.00004 0.10835 0.11108 20 2PZ 0.00004 -0.00002 0.01093 0.00001 0.00002 21 3S -6.01625 0.92508 -0.00127 0.84116 -0.96564 22 3PX 0.29606 -2.34507 -0.00107 -0.02393 0.85055 23 3PY -2.49101 0.39551 0.00047 -0.72813 -0.18335 24 3PZ 0.00026 -0.00036 0.13261 0.00000 0.00018 25 4XX 0.09228 0.00732 0.00004 -0.03281 -0.04208 26 4YY -0.04364 0.00398 0.00003 0.00247 0.08506 27 4ZZ 0.06060 -0.00306 -0.00002 0.03489 -0.08396 28 4XY -0.01299 -0.04976 -0.00012 0.12574 -0.07679 29 4XZ 0.00001 -0.00007 0.07658 0.00005 -0.00007 30 4YZ -0.00002 -0.00008 0.11946 0.00020 0.00006 31 3 C 1S 0.00000 0.00000 0.00005 -0.05310 -0.08609 32 2S 0.00000 0.00000 0.00095 -0.87962 -1.36262 33 2PX 0.00000 0.00000 0.00001 0.10015 -0.14912 34 2PY 0.08572 0.10396 0.00007 0.00000 0.00000 35 2PZ 0.00001 0.00009 -0.14517 -0.00011 -0.00014 36 3S 0.00000 0.00000 -0.00115 1.52113 3.63068 37 3PX 0.00000 0.00000 0.00083 -0.17524 0.07975 38 3PY -0.58309 0.19812 0.00000 0.00000 0.00000 39 3PZ -0.00009 -0.00067 1.12568 0.00137 0.00068 40 4XX 0.00000 0.00000 0.00027 -0.33787 0.02669 41 4YY 0.00000 0.00000 0.00021 -0.00900 -0.05104 42 4ZZ 0.00000 0.00000 -0.00020 0.12138 -0.10061 43 4XY 0.00408 0.12269 0.00006 0.00000 0.00000 44 4XZ -0.00002 -0.00008 0.14570 0.00039 -0.00007 45 4YZ 0.00014 -0.00009 0.00000 0.00000 0.00001 46 4 H 1S -0.00002 -0.00013 0.21356 0.00441 -0.39343 47 2S -0.00001 -0.00016 0.25424 -0.50083 -0.55162 48 5 H 1S 0.00002 0.00013 -0.21353 0.00379 -0.39362 49 2S 0.00001 0.00016 -0.25318 -0.50132 -0.55226 50 6 O 1S -0.00566 -0.01043 -0.00001 0.02266 -0.02061 51 2S -0.24734 -0.18878 -0.00049 0.37395 -0.34429 52 2PX 0.11970 -0.05572 -0.00027 0.28754 -0.38280 53 2PY -0.02927 -0.44089 -0.00065 0.33203 0.15538 54 2PZ -0.00032 -0.00055 0.58608 0.00049 0.00004 55 3S 0.12240 1.21735 0.00173 -1.19687 0.71889 56 3PX -0.49664 0.52896 0.00074 -0.63159 1.26078 57 3PY 0.19810 0.55820 0.00102 -0.52562 -0.24427 58 3PZ 0.00042 0.00093 -0.97745 -0.00098 -0.00013 59 4XX -0.13553 -0.01654 -0.00013 0.22572 -0.13409 60 4YY -0.12325 0.00039 -0.00007 -0.05798 -0.13259 61 4ZZ 0.01566 -0.17089 -0.00029 0.20089 -0.00696 62 4XY 0.04489 -0.00622 -0.00001 0.02895 -0.00966 63 4XZ -0.00006 0.00007 -0.08480 -0.00011 -0.00001 64 4YZ 0.00000 0.00008 -0.09786 -0.00011 0.00004 65 7 O 1S 0.00566 0.01043 0.00000 0.02266 -0.02061 66 2S 0.24734 0.18877 -0.00021 0.37395 -0.34429 67 2PX -0.11970 0.05572 -0.00027 0.28754 -0.38280 68 2PY -0.02927 -0.44089 0.00015 -0.33203 -0.15538 69 2PZ 0.00016 -0.00010 0.58607 0.00048 0.00003 70 3S -0.12240 -1.21735 0.00030 -1.19687 0.71888 71 3PX 0.49664 -0.52895 0.00034 -0.63159 1.26078 72 3PY 0.19810 0.55820 -0.00034 0.52562 0.24425 73 3PZ -0.00018 0.00014 -0.97745 -0.00097 -0.00011 74 4XX 0.13553 0.01654 -0.00008 0.22572 -0.13409 75 4YY 0.12325 -0.00039 -0.00004 -0.05798 -0.13259 76 4ZZ -0.01566 0.17089 -0.00010 0.20089 -0.00696 77 4XY 0.04489 -0.00622 0.00001 -0.02895 0.00966 78 4XZ 0.00008 0.00003 -0.08480 -0.00011 0.00001 79 4YZ -0.00002 -0.00003 0.09786 0.00010 -0.00005 80 8 H 1S 0.11236 -0.56906 -0.00017 -0.10967 -0.17866 81 2S -0.22075 -0.56687 -0.00015 -0.28241 -0.19471 82 9 H 1S -0.11236 0.56906 0.00045 -0.10967 -0.17866 83 2S 0.22075 0.56687 0.00052 -0.28241 -0.19471 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 0.00008 0.00000 0.00001 0.00013 2 2S 0.06294 0.00039 -0.00004 0.00026 -0.15919 3 2PX -0.06655 -0.00031 0.00009 0.00005 -0.05439 4 2PY 0.07867 0.00036 0.00001 -0.00016 0.11455 5 2PZ -0.00014 0.04374 0.02823 0.18968 0.00019 6 3S -0.43495 -0.00254 -0.00037 0.00059 -0.72204 7 3PX -0.22753 -0.00052 0.00007 0.00061 -0.39261 8 3PY 1.76225 0.00697 -0.00028 0.00116 -1.10341 9 3PZ -0.00116 0.21521 -0.07221 -0.04645 -0.00008 10 4XX 0.10608 0.00033 -0.00018 0.00011 -0.19964 11 4YY -0.02432 -0.00012 -0.00001 0.00002 0.03597 12 4ZZ -0.02078 -0.00001 0.00018 -0.00007 0.10120 13 4XY -0.09203 -0.00027 0.00010 -0.00001 -0.09755 14 4XZ -0.00056 0.19746 0.41843 0.26496 0.00014 15 4YZ 0.00014 -0.05015 -0.18603 0.55724 0.00068 16 2 C 1S -0.01912 -0.00008 0.00000 0.00001 0.00013 17 2S -0.06294 -0.00041 -0.00004 0.00032 -0.15918 18 2PX 0.06656 0.00031 0.00010 0.00006 -0.05439 19 2PY 0.07867 0.00035 -0.00003 0.00016 -0.11455 20 2PZ 0.00013 -0.04374 0.02823 0.18968 0.00020 21 3S 0.43495 0.00265 -0.00043 0.00010 -0.72204 22 3PX 0.22755 0.00047 0.00003 0.00086 -0.39260 23 3PY 1.76224 0.00694 0.00025 -0.00129 1.10342 24 3PZ 0.00113 -0.21521 -0.07221 -0.04645 -0.00011 25 4XX -0.10608 -0.00031 -0.00020 0.00010 -0.19964 26 4YY 0.02432 0.00011 0.00000 -0.00002 0.03597 27 4ZZ 0.02078 -0.00001 0.00018 -0.00003 0.10120 28 4XY -0.09203 -0.00026 -0.00009 0.00002 0.09755 29 4XZ 0.00056 -0.19746 0.41843 0.26495 0.00015 30 4YZ 0.00016 -0.05015 0.18603 -0.55725 -0.00068 31 3 C 1S 0.00000 0.00000 0.00001 0.00003 -0.02562 32 2S 0.00000 0.00005 0.00001 0.00048 -0.34301 33 2PX 0.00000 -0.00001 -0.00007 -0.00044 0.31220 34 2PY -0.19499 -0.00065 0.00002 0.00000 0.00000 35 2PZ 0.00000 0.00000 -0.03943 -0.13822 -0.00017 36 3S 0.00000 -0.00017 -0.00047 -0.00402 2.80160 37 3PX -0.00001 -0.00001 0.00012 -0.00026 0.20080 38 3PY -1.20854 -0.00407 0.00009 -0.00002 0.00000 39 3PZ -0.00007 0.00000 -0.07005 0.78258 -0.00017 40 4XX 0.00000 0.00002 -0.00031 0.00010 -0.31127 41 4YY 0.00000 -0.00002 0.00016 -0.00034 0.37547 42 4ZZ 0.00000 0.00001 0.00012 0.00016 -0.02074 43 4XY -0.19031 -0.00046 0.00001 0.00000 0.00000 44 4XZ -0.00001 0.00000 -0.14191 0.03635 0.00008 45 4YZ -0.00194 0.58377 0.00000 0.00000 0.00003 46 4 H 1S -0.00001 0.00001 -0.01951 0.08857 -0.14142 47 2S -0.00002 0.00003 0.09406 0.34315 -0.38760 48 5 H 1S 0.00001 0.00001 0.01977 -0.08814 -0.14140 49 2S 0.00002 0.00002 -0.09387 -0.34223 -0.38768 50 6 O 1S 0.00615 0.00003 -0.00002 -0.00008 0.04127 51 2S 0.27349 0.00116 -0.00022 -0.00093 0.41288 52 2PX 0.55746 0.00186 -0.00004 0.00020 -0.18276 53 2PY 0.05844 0.00014 -0.00002 0.00031 -0.22414 54 2PZ -0.00051 0.10619 -0.09612 0.08485 -0.00001 55 3S -0.47094 -0.00196 0.00062 0.00300 -1.44283 56 3PX -1.73995 -0.00605 0.00025 -0.00095 0.86826 57 3PY -0.41009 -0.00137 0.00000 -0.00156 1.01819 58 3PZ 0.00121 -0.25318 0.32021 -0.25466 -0.00014 59 4XX 0.19482 0.00076 0.00003 -0.00044 0.28168 60 4YY 0.00054 0.00004 -0.00006 -0.00018 -0.06763 61 4ZZ -0.00249 0.00002 -0.00017 -0.00018 0.16275 62 4XY -0.08236 -0.00048 -0.00002 -0.00023 0.24218 63 4XZ 0.00114 -0.35086 -0.31037 0.00014 0.00001 64 4YZ 0.00076 -0.21200 0.24069 0.05980 0.00001 65 7 O 1S -0.00615 -0.00003 -0.00002 -0.00009 0.04127 66 2S -0.27349 -0.00115 -0.00033 -0.00104 0.41287 67 2PX -0.55746 -0.00183 -0.00002 0.00018 -0.18276 68 2PY 0.05845 0.00014 0.00000 -0.00033 0.22414 69 2PZ 0.00048 -0.10619 -0.09612 0.08485 -0.00002 70 3S 0.47094 0.00195 0.00089 0.00338 -1.44283 71 3PX 1.73995 0.00593 0.00015 -0.00082 0.86825 72 3PY -0.41011 -0.00135 0.00010 0.00162 -1.01819 73 3PZ -0.00112 0.25318 0.32021 -0.25466 -0.00010 74 4XX -0.19482 -0.00077 0.00002 -0.00050 0.28168 75 4YY -0.00054 -0.00001 -0.00011 -0.00021 -0.06763 76 4ZZ 0.00249 -0.00003 -0.00019 -0.00019 0.16275 77 4XY -0.08236 -0.00047 0.00003 0.00025 -0.24218 78 4XZ -0.00115 0.35086 -0.31037 0.00014 0.00001 79 4YZ 0.00075 -0.21200 -0.24069 -0.05979 -0.00007 80 8 H 1S -0.30623 -0.00117 0.00005 -0.00055 0.53566 81 2S -0.39099 -0.00159 0.00012 -0.00049 0.43867 82 9 H 1S 0.30623 0.00116 0.00006 -0.00057 0.53566 83 2S 0.39098 0.00158 0.00013 -0.00054 0.43867 56 57 58 59 60 V V V V V Eigenvalues -- 1.57588 1.69489 1.70470 1.89267 1.90806 1 1 C 1S -0.00001 0.03366 -0.00618 0.01187 0.01363 2 2S -0.00020 0.60706 -0.01181 0.27214 0.14388 3 2PX 0.00003 0.01135 -0.06886 0.09717 -0.07548 4 2PY -0.00004 -0.06337 0.05518 -0.02214 0.26677 5 2PZ 0.11254 0.00002 0.00010 0.00003 -0.00002 6 3S 0.00153 -5.18022 0.59048 -0.28298 -2.11346 7 3PX -0.00086 2.91857 -0.16723 0.35005 1.09134 8 3PY -0.00141 2.55965 0.23212 0.14103 1.55441 9 3PZ -0.13229 0.00040 -0.00018 0.00002 0.00002 10 4XX -0.00019 -0.02063 0.13902 -0.10340 0.05901 11 4YY 0.00002 -0.01728 0.03911 -0.06779 -0.07113 12 4ZZ 0.00016 -0.05521 -0.21919 0.22949 0.00538 13 4XY 0.00001 -0.08429 -0.02549 0.57812 0.20143 14 4XZ 0.38995 0.00005 0.00033 0.00002 0.00009 15 4YZ 0.02665 0.00006 0.00021 0.00022 0.00019 16 2 C 1S 0.00001 -0.03366 -0.00618 0.01187 -0.01363 17 2S 0.00018 -0.60706 -0.01178 0.27214 -0.14390 18 2PX -0.00004 -0.01136 -0.06886 0.09717 0.07548 19 2PY -0.00005 -0.06337 -0.05518 0.02215 0.26677 20 2PZ -0.11254 -0.00001 0.00010 0.00002 0.00002 21 3S -0.00156 5.18025 0.59028 -0.28290 2.11347 22 3PX 0.00078 -2.91855 -0.16712 0.35000 -1.09134 23 3PY -0.00129 2.55967 -0.23222 -0.14098 1.55443 24 3PZ 0.13229 -0.00053 -0.00019 0.00004 -0.00008 25 4XX 0.00019 0.02063 0.13902 -0.10341 -0.05900 26 4YY -0.00002 0.01728 0.03911 -0.06778 0.07113 27 4ZZ -0.00017 0.05520 -0.21919 0.22949 -0.00540 28 4XY 0.00004 -0.08429 0.02549 -0.57811 0.20145 29 4XZ -0.38995 0.00000 0.00035 0.00001 -0.00007 30 4YZ 0.02666 0.00003 -0.00021 -0.00020 0.00016 31 3 C 1S 0.00000 0.00000 -0.06190 -0.02751 0.00000 32 2S 0.00000 -0.00002 -0.87545 -0.34056 0.00001 33 2PX 0.00002 0.00000 0.03869 0.03307 0.00000 34 2PY 0.00008 -0.31483 0.00001 0.00000 -0.11651 35 2PZ 0.00000 0.00001 -0.00006 -0.00018 0.00000 36 3S 0.00009 0.00007 3.52145 1.34357 -0.00005 37 3PX 0.00000 0.00002 1.09621 0.18317 -0.00001 38 3PY -0.00009 -0.64052 0.00000 0.00000 0.20956 39 3PZ 0.00000 -0.00006 -0.00022 -0.00176 -0.00001 40 4XX -0.00001 0.00000 0.24545 -0.29446 0.00001 41 4YY 0.00002 0.00000 0.07437 0.21066 0.00000 42 4ZZ -0.00001 -0.00001 -0.30734 0.08135 0.00000 43 4XY -0.00018 -0.11251 0.00000 0.00001 0.34721 44 4XZ 0.00000 -0.00001 -0.00012 0.00072 0.00000 45 4YZ -0.24154 0.00034 0.00000 0.00001 0.00007 46 4 H 1S -0.00001 -0.00001 -0.18753 -0.11120 0.00001 47 2S -0.00001 -0.00003 -0.26534 -0.14449 0.00000 48 5 H 1S 0.00000 0.00000 -0.18747 -0.10975 0.00000 49 2S -0.00001 0.00002 -0.26554 -0.14359 0.00001 50 6 O 1S 0.00000 -0.07906 0.06548 -0.01526 0.00715 51 2S -0.00004 -1.19239 0.87814 0.30096 -0.29932 52 2PX -0.00012 0.00586 -0.01092 0.18009 0.14142 53 2PY -0.00007 0.15995 -0.02596 -0.09190 0.31109 54 2PZ 0.03271 -0.00005 0.00001 -0.00017 0.00001 55 3S -0.00022 4.09308 -2.99462 -0.35387 0.72124 56 3PX 0.00017 0.45578 0.02501 0.25636 -0.00233 57 3PY 0.00026 -1.06175 0.83636 0.17798 -0.58906 58 3PZ 0.11683 0.00036 -0.00022 0.00057 0.00000 59 4XX 0.00013 -0.28495 0.35291 -0.05588 -0.44773 60 4YY 0.00001 -0.59207 0.46574 0.14012 0.41843 61 4ZZ -0.00014 0.02144 -0.21597 0.00968 -0.03942 62 4XY 0.00002 0.04613 -0.05729 0.06322 -0.20779 63 4XZ -0.23396 -0.00004 0.00001 -0.00039 0.00009 64 4YZ 0.43399 0.00019 -0.00006 -0.00070 0.00023 65 7 O 1S 0.00000 0.07907 0.06548 -0.01526 -0.00715 66 2S 0.00009 1.19242 0.87810 0.30097 0.29929 67 2PX 0.00010 -0.00586 -0.01092 0.18008 -0.14142 68 2PY -0.00005 0.15995 0.02595 0.09191 0.31109 69 2PZ -0.03271 0.00005 0.00001 -0.00017 0.00000 70 3S 0.00004 -4.09320 -2.99447 -0.35390 -0.72120 71 3PX -0.00012 -0.45579 0.02502 0.25636 0.00231 72 3PY 0.00015 -1.06178 -0.83632 -0.17800 -0.58905 73 3PZ -0.11683 -0.00037 -0.00023 0.00058 -0.00001 74 4XX -0.00011 0.28496 0.35290 -0.05586 0.44773 75 4YY -0.00001 0.59209 0.46572 0.14011 -0.41843 76 4ZZ 0.00017 -0.02145 -0.21597 0.00968 0.03942 77 4XY -0.00001 0.04614 0.05728 -0.06323 -0.20780 78 4XZ 0.23397 0.00001 0.00001 -0.00037 -0.00007 79 4YZ 0.43399 0.00017 0.00008 0.00073 0.00021 80 8 H 1S 0.00028 -0.24307 -0.13474 -0.40350 -0.37443 81 2S 0.00050 -1.04172 -0.09940 0.01694 -0.48946 82 9 H 1S -0.00021 0.24307 -0.13475 -0.40348 0.37444 83 2S -0.00045 1.04171 -0.09944 0.01696 0.48946 61 62 63 64 65 V V V V V Eigenvalues -- 1.93533 1.97312 1.98175 2.04103 2.18563 1 1 C 1S 0.01490 -0.00002 0.00822 0.00999 0.05039 2 2S 0.32544 -0.00033 -0.12433 0.15406 0.44073 3 2PX -0.30116 0.00062 0.07320 -0.03448 -0.09046 4 2PY 0.02807 0.00025 0.21056 -0.21438 -0.28623 5 2PZ 0.00001 0.02019 -0.00004 0.00003 0.00027 6 3S -0.07024 -0.00009 -0.73381 -0.06329 -0.59971 7 3PX 0.28934 0.00010 0.43232 -0.10800 0.51659 8 3PY 0.14114 -0.00016 0.45023 0.19623 0.44792 9 3PZ -0.00001 0.03770 0.00005 0.00000 0.00043 10 4XX -0.40121 0.00022 0.14354 0.40377 0.01980 11 4YY 0.09330 0.00027 -0.15566 -0.45217 -0.38107 12 4ZZ 0.30664 -0.00064 -0.04530 0.16648 0.53865 13 4XY -0.14378 0.00114 0.13938 -0.10127 -0.09130 14 4XZ -0.00015 -0.15904 -0.00006 -0.00006 -0.00162 15 4YZ -0.00004 -0.00355 0.00028 -0.00001 0.00084 16 2 C 1S 0.01490 -0.00003 -0.00822 0.00999 0.05039 17 2S 0.32544 -0.00026 0.12433 0.15405 0.44072 18 2PX -0.30116 0.00058 -0.07320 -0.03448 -0.09046 19 2PY -0.02806 -0.00017 0.21056 0.21437 0.28623 20 2PZ 0.00001 0.02019 0.00002 0.00003 0.00029 21 3S -0.07019 0.00011 0.73381 -0.06328 -0.59969 22 3PX 0.28931 -0.00003 -0.43233 -0.10801 0.51657 23 3PY -0.14110 0.00029 0.45024 -0.19622 -0.44791 24 3PZ -0.00002 0.03770 -0.00009 0.00001 0.00052 25 4XX -0.40121 0.00016 -0.14352 0.40377 0.01981 26 4YY 0.09330 0.00034 0.15566 -0.45218 -0.38107 27 4ZZ 0.30664 -0.00062 0.04530 0.16648 0.53864 28 4XY 0.14379 -0.00109 0.13938 0.10126 0.09130 29 4XZ -0.00015 -0.15904 0.00014 -0.00005 -0.00164 30 4YZ 0.00005 0.00355 0.00027 0.00004 -0.00061 31 3 C 1S -0.05398 0.00011 0.00000 -0.04201 -0.03179 32 2S -0.35368 0.00023 0.00000 0.06667 -0.57974 33 2PX 0.04080 -0.00022 0.00000 0.22920 -0.03696 34 2PY 0.00000 0.00007 0.33523 0.00000 0.00000 35 2PZ 0.00017 0.13904 -0.00003 0.00012 -0.00002 36 3S 1.83424 -0.00339 0.00000 1.42030 1.36849 37 3PX 0.48944 0.00006 -0.00001 -0.17475 0.91176 38 3PY 0.00000 -0.00006 -0.16674 0.00000 0.00000 39 3PZ 0.00277 1.36267 -0.00028 0.00141 -0.00027 40 4XX 0.39958 -0.00117 -0.00001 -0.34633 0.38313 41 4YY -0.54032 0.00133 0.00001 -0.10741 0.37779 42 4ZZ 0.17725 -0.00032 0.00000 0.50434 -0.74358 43 4XY 0.00000 -0.00014 -0.67725 0.00001 0.00000 44 4XZ -0.00108 -0.56357 0.00011 -0.00048 -0.00223 45 4YZ -0.00001 0.00000 0.00037 0.00002 0.00014 46 4 H 1S -0.33758 0.64823 -0.00013 -0.36210 0.21088 47 2S -0.09126 0.31236 -0.00006 -0.14907 -0.06479 48 5 H 1S -0.34007 -0.64649 0.00013 -0.36376 0.20945 49 2S -0.09275 -0.31200 0.00006 -0.14949 -0.06429 50 6 O 1S 0.00900 -0.00006 -0.02420 0.02083 0.02228 51 2S 0.52239 -0.00079 0.08338 0.30162 -0.16846 52 2PX 0.06369 0.00047 -0.21664 -0.27469 0.04885 53 2PY -0.14233 0.00017 -0.13892 -0.07471 0.13028 54 2PZ 0.00042 0.18571 0.00004 0.00021 0.00009 55 3S -1.15670 0.00256 0.31411 -0.90141 -0.05291 56 3PX -0.05302 -0.00037 0.37451 0.43815 0.27597 57 3PY 0.38903 -0.00089 -0.01001 0.37278 0.01611 58 3PZ -0.00113 -0.55111 0.00001 -0.00069 -0.00052 59 4XX -0.12052 0.00021 -0.19997 -0.00220 0.03936 60 4YY 0.17584 -0.00010 0.01766 0.08337 0.00211 61 4ZZ 0.22248 -0.00064 0.16522 0.06256 0.00003 62 4XY -0.10174 0.00055 -0.36048 -0.18545 0.01341 63 4XZ 0.00044 0.20861 0.00011 0.00033 -0.00227 64 4YZ 0.00094 0.49182 0.00012 0.00056 -0.00026 65 7 O 1S 0.00900 -0.00005 0.02420 0.02083 0.02228 66 2S 0.52239 -0.00082 -0.08338 0.30162 -0.16846 67 2PX 0.06369 0.00056 0.21663 -0.27470 0.04885 68 2PY 0.14234 -0.00024 -0.13893 0.07472 -0.13028 69 2PZ 0.00042 0.18571 -0.00011 0.00021 0.00007 70 3S -1.15672 0.00243 -0.31411 -0.90141 -0.05292 71 3PX -0.05303 -0.00051 -0.37451 0.43815 0.27596 72 3PY -0.38905 0.00090 -0.01001 -0.37278 -0.01611 73 3PZ -0.00114 -0.55111 0.00021 -0.00068 -0.00046 74 4XX -0.12051 0.00028 0.19996 -0.00219 0.03936 75 4YY 0.17583 -0.00009 -0.01765 0.08336 0.00211 76 4ZZ 0.22248 -0.00071 -0.16522 0.06256 0.00002 77 4XY 0.10174 -0.00069 -0.36048 0.18545 -0.01341 78 4XZ 0.00044 0.20861 -0.00018 0.00031 -0.00237 79 4YZ -0.00094 -0.49182 0.00032 -0.00054 0.00037 80 8 H 1S 0.17091 -0.00099 -0.19712 0.09044 0.15442 81 2S -0.22123 0.00040 -0.14616 -0.03847 -0.28817 82 9 H 1S 0.17092 -0.00092 0.19712 0.09044 0.15442 83 2S -0.22122 0.00044 0.14616 -0.03846 -0.28816 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 0.04450 -0.00029 0.00018 0.00002 0.00003 2 2S 0.57488 -0.00345 0.00127 0.00016 0.00006 3 2PX -0.24108 0.00135 -0.00001 -0.00005 0.00009 4 2PY 0.02770 -0.00039 -0.00116 0.00010 -0.00017 5 2PZ -0.00052 -0.08017 -0.07439 -0.09893 0.04850 6 3S -2.45694 0.01708 -0.00138 -0.00120 -0.00054 7 3PX 1.04124 -0.00753 0.00153 0.00061 0.00048 8 3PY 1.12745 -0.00813 0.00105 0.00060 0.00019 9 3PZ -0.00066 -0.15630 -0.11433 -0.39307 0.09210 10 4XX -0.49353 0.00266 0.00022 -0.00022 -0.00017 11 4YY -0.01318 0.00043 -0.00150 -0.00014 -0.00005 12 4ZZ 0.58787 -0.00348 0.00195 0.00033 0.00027 13 4XY 0.08045 -0.00081 -0.00007 0.00003 -0.00003 14 4XZ -0.00020 -0.00111 0.41627 0.52880 -0.29341 15 4YZ 0.00298 0.55929 -0.18402 0.42262 0.05529 16 2 C 1S -0.04450 0.00027 0.00022 -0.00002 0.00003 17 2S -0.57489 0.00326 0.00182 -0.00013 0.00004 18 2PX 0.24108 -0.00130 -0.00025 0.00003 0.00011 19 2PY 0.02770 -0.00049 0.00114 0.00011 0.00018 20 2PZ 0.00045 0.08018 -0.07439 0.09893 0.04850 21 3S 2.45695 -0.01686 -0.00358 0.00120 -0.00049 22 3PX -1.04123 0.00735 0.00248 -0.00059 0.00047 23 3PY 1.12747 -0.00795 -0.00207 0.00058 -0.00015 24 3PZ 0.00049 0.15631 -0.11433 0.39307 0.09210 25 4XX 0.49353 -0.00269 -0.00029 0.00024 -0.00015 26 4YY 0.01318 -0.00023 -0.00149 0.00016 -0.00003 27 4ZZ -0.58788 0.00325 0.00253 -0.00036 0.00024 28 4XY 0.08044 -0.00084 0.00000 0.00002 0.00002 29 4XZ 0.00064 0.00111 0.41627 -0.52879 -0.29341 30 4YZ 0.00315 0.55929 0.18402 0.42263 -0.05529 31 3 C 1S 0.00000 0.00001 -0.00009 0.00000 0.00000 32 2S 0.00000 0.00012 -0.00222 0.00001 -0.00009 33 2PX 0.00000 -0.00001 -0.00027 0.00000 -0.00014 34 2PY 0.05695 -0.00019 -0.00004 0.00011 0.00001 35 2PZ 0.00001 0.00000 0.00380 0.00000 -0.03560 36 3S -0.00001 -0.00039 0.00445 -0.00002 -0.00019 37 3PX -0.00001 -0.00019 0.00313 -0.00001 -0.00025 38 3PY -0.02609 0.00033 0.00001 0.00012 0.00001 39 3PZ 0.00006 -0.00001 0.16350 0.00000 0.17066 40 4XX 0.00000 -0.00005 0.00157 0.00000 0.00026 41 4YY 0.00000 -0.00010 0.00148 -0.00001 0.00009 42 4ZZ 0.00000 0.00014 -0.00294 0.00001 -0.00032 43 4XY -0.08315 0.00092 0.00004 0.00001 0.00000 44 4XZ 0.00019 0.00000 0.42556 0.00000 0.88094 45 4YZ 0.00406 0.70161 0.00001 -0.37232 0.00000 46 4 H 1S -0.00006 -0.00003 -0.13761 -0.00001 -0.37943 47 2S 0.00005 0.00002 0.12740 0.00000 0.22995 48 5 H 1S 0.00006 -0.00002 0.13919 0.00000 0.37921 49 2S -0.00005 0.00003 -0.12786 0.00000 -0.22993 50 6 O 1S -0.02501 0.00016 0.00007 0.00000 -0.00004 51 2S 0.23942 -0.00084 -0.00104 0.00006 -0.00030 52 2PX 0.22082 -0.00121 0.00011 0.00004 -0.00002 53 2PY -0.16660 0.00083 0.00056 -0.00003 -0.00001 54 2PZ 0.00027 0.03560 -0.02031 -0.08473 0.06170 55 3S 0.39711 -0.00398 0.00056 0.00015 0.00126 56 3PX -0.02753 -0.00038 0.00111 0.00015 0.00043 57 3PY 0.06374 0.00018 -0.00022 0.00009 -0.00044 58 3PZ -0.00095 -0.16242 0.09633 0.34888 -0.28850 59 4XX -0.24182 0.00163 0.00034 -0.00022 0.00012 60 4YY -0.04342 0.00032 -0.00007 -0.00022 0.00021 61 4ZZ 0.30748 -0.00189 -0.00025 0.00043 -0.00052 62 4XY 0.05993 -0.00009 0.00035 -0.00007 -0.00018 63 4XZ 0.00171 0.26857 0.64158 0.21289 -0.16044 64 4YZ 0.00207 0.32977 0.09404 -0.44786 0.52055 65 7 O 1S 0.02501 -0.00018 0.00005 0.00000 -0.00004 66 2S -0.23942 0.00083 -0.00078 -0.00006 -0.00033 67 2PX -0.22083 0.00120 0.00032 -0.00004 -0.00003 68 2PY -0.16660 0.00087 -0.00040 -0.00003 0.00000 69 2PZ -0.00030 -0.03560 -0.02031 0.08473 0.06170 70 3S -0.39710 0.00420 0.00086 -0.00011 0.00132 71 3PX 0.02753 0.00024 0.00106 -0.00015 0.00045 72 3PY 0.06375 0.00026 0.00014 0.00011 0.00047 73 3PZ 0.00105 0.16242 0.09634 -0.34889 -0.28849 74 4XX 0.24182 -0.00163 0.00006 0.00022 0.00015 75 4YY 0.04342 -0.00036 -0.00008 0.00023 0.00022 76 4ZZ -0.30748 0.00188 0.00007 -0.00045 -0.00057 77 4XY 0.05993 -0.00009 -0.00040 -0.00006 0.00018 78 4XZ -0.00107 -0.26858 0.64157 -0.21289 -0.16044 79 4YZ 0.00200 0.32978 -0.09404 -0.44786 -0.52055 80 8 H 1S 0.08392 -0.00017 0.00044 -0.00002 0.00011 81 2S -0.38858 0.00281 -0.00080 -0.00022 -0.00023 82 9 H 1S -0.08392 0.00011 0.00053 0.00002 0.00010 83 2S 0.38858 -0.00271 -0.00116 0.00020 -0.00022 71 72 73 74 75 V V V V V Eigenvalues -- 2.54793 2.55006 2.67393 2.73093 2.73604 1 1 C 1S 0.03763 -0.00001 -0.01221 -0.09725 0.02374 2 2S -0.32223 0.00024 0.03280 0.34981 -0.17822 3 2PX 0.30599 -0.00020 -0.27271 -0.29374 0.34253 4 2PY -0.13620 0.00022 0.37249 -0.46928 -0.19187 5 2PZ 0.00003 -0.03097 -0.00003 -0.00006 0.00013 6 3S -0.53748 -0.00064 0.87618 3.95047 -0.53788 7 3PX 0.42769 0.00008 -0.83894 -1.21574 0.19230 8 3PY 0.05535 0.00048 -0.09928 -1.77290 -0.20035 9 3PZ 0.00011 0.01494 -0.00005 -0.00021 0.00004 10 4XX -0.36280 0.00048 0.49555 -0.08239 -0.12666 11 4YY 0.13978 -0.00029 -0.57907 0.79163 -0.05054 12 4ZZ 0.38342 -0.00032 -0.06981 -0.79720 0.19374 13 4XY -0.05659 0.00004 -0.12653 0.19100 0.34909 14 4XZ -0.00036 -0.40463 0.00009 0.00016 -0.00014 15 4YZ 0.00029 0.58339 -0.00022 -0.00002 0.00011 16 2 C 1S 0.03763 -0.00003 0.01221 0.09725 0.02374 17 2S -0.32222 0.00010 -0.03280 -0.34980 -0.17823 18 2PX 0.30599 -0.00010 0.27272 0.29371 0.34255 19 2PY 0.13619 0.00010 0.37249 -0.46929 0.19183 20 2PZ 0.00007 0.03097 0.00002 0.00009 0.00013 21 3S -0.53748 0.00120 -0.87619 -3.95044 -0.53809 22 3PX 0.42769 -0.00054 0.83894 1.21571 0.19236 23 3PY -0.05536 0.00055 -0.09929 -1.77293 0.20025 24 3PZ 0.00012 -0.01494 0.00007 0.00030 0.00005 25 4XX -0.36280 -0.00009 -0.49555 0.08240 -0.12666 26 4YY 0.13978 0.00015 0.57908 -0.79163 -0.05058 27 4ZZ 0.38342 -0.00009 0.06982 0.79719 0.19378 28 4XY 0.05660 -0.00005 -0.12652 0.19101 -0.34908 29 4XZ 0.00006 0.40463 -0.00011 -0.00019 -0.00020 30 4YZ 0.00034 0.58338 -0.00025 0.00005 -0.00019 31 3 C 1S 0.08066 -0.00004 0.00000 0.00000 -0.00386 32 2S -0.40784 0.00023 0.00000 0.00000 0.16400 33 2PX -0.59559 0.00032 0.00000 0.00000 0.10814 34 2PY 0.00000 -0.00006 0.67952 0.16704 0.00000 35 2PZ 0.00023 0.00000 0.00000 0.00000 -0.00001 36 3S -2.27283 0.00119 0.00000 0.00000 -0.02100 37 3PX -0.83519 0.00045 0.00000 -0.00001 0.20265 38 3PY 0.00000 0.00019 0.69769 -0.10107 -0.00001 39 3PZ 0.00043 0.00000 0.00001 0.00003 -0.00020 40 4XX -0.36543 0.00022 0.00001 -0.00001 0.50294 41 4YY -0.09427 0.00002 -0.00001 0.00002 -0.59082 42 4ZZ 0.63615 -0.00034 0.00000 0.00000 0.08269 43 4XY 0.00000 0.00011 0.85208 0.03453 -0.00001 44 4XZ -0.00002 0.00000 -0.00001 0.00000 -0.00026 45 4YZ -0.00021 -0.37446 -0.00021 -0.00013 0.00000 46 4 H 1S -0.00787 0.00000 0.00001 0.00001 -0.08561 47 2S 0.17990 -0.00009 0.00000 0.00001 0.12094 48 5 H 1S -0.00836 0.00000 -0.00001 0.00000 -0.08568 49 2S 0.18003 -0.00009 0.00000 -0.00002 0.12107 50 6 O 1S -0.06694 0.00005 0.05766 0.01281 -0.04242 51 2S -0.89016 0.00043 0.74705 0.58405 -0.12493 52 2PX 0.01102 0.00001 -0.03708 0.07837 -0.01339 53 2PY 0.06717 0.00000 -0.00535 -0.07460 -0.09715 54 2PZ -0.00001 0.00702 0.00000 0.00001 0.00002 55 3S 2.90791 -0.00152 -2.44804 -1.69895 0.76776 56 3PX 0.16915 0.00007 -0.09954 -0.70567 0.46418 57 3PY -1.20302 0.00066 0.94691 0.57508 0.10000 58 3PZ 0.00032 -0.08037 -0.00039 -0.00016 0.00015 59 4XX 0.08013 0.00013 -0.14995 -0.26007 0.71921 60 4YY 0.31833 -0.00031 -0.33333 -0.01770 -0.62701 61 4ZZ -0.72698 0.00042 0.61152 0.30170 -0.29774 62 4XY -0.00062 -0.00004 -0.13919 0.19802 -0.03525 63 4XZ -0.00020 -0.54847 0.00005 -0.00016 -0.00003 64 4YZ -0.00059 -0.06303 0.00039 0.00006 -0.00007 65 7 O 1S -0.06694 0.00002 -0.05766 -0.01280 -0.04242 66 2S -0.89016 0.00050 -0.74705 -0.58405 -0.12496 67 2PX 0.01102 -0.00003 0.03708 -0.07837 -0.01339 68 2PY -0.06717 0.00008 -0.00535 -0.07460 0.09715 69 2PZ -0.00001 -0.00702 0.00000 -0.00001 0.00002 70 3S 2.90791 -0.00154 2.44805 1.69891 0.76783 71 3PX 0.16916 -0.00024 0.09956 0.70565 0.46422 72 3PY 1.20301 -0.00063 0.94691 0.57508 -0.09998 73 3PZ 0.00042 0.08037 0.00042 0.00017 0.00015 74 4XX 0.08013 -0.00017 0.14996 0.26004 0.71922 75 4YY 0.31833 -0.00009 0.33333 0.01774 -0.62702 76 4ZZ -0.72698 0.00036 -0.61153 -0.30169 -0.29775 77 4XY 0.00063 -0.00006 -0.13918 0.19801 0.03524 78 4XZ 0.00041 0.54847 -0.00003 0.00019 -0.00005 79 4YZ 0.00054 -0.06304 0.00043 0.00007 0.00006 80 8 H 1S 0.14239 -0.00016 0.05444 -0.23054 -0.03939 81 2S -0.15076 -0.00004 0.13916 0.53603 0.08981 82 9 H 1S 0.14239 0.00000 -0.05444 0.23054 -0.03938 83 2S -0.15076 0.00021 -0.13916 -0.53604 0.08978 76 77 78 79 80 V V V V V Eigenvalues -- 2.85794 2.90601 3.10439 3.92835 4.01696 1 1 C 1S 0.01080 -0.00404 0.03154 0.09759 0.04615 2 2S -0.20953 0.00631 -0.24981 -0.65003 -0.39994 3 2PX 0.33625 -0.27162 0.30555 -0.03832 -0.09178 4 2PY -0.06436 0.42192 -0.25402 0.02902 -0.09327 5 2PZ 0.00005 -0.00008 0.00009 -0.00004 -0.00003 6 3S -0.62013 -0.00578 -0.86020 -0.81228 2.88109 7 3PX 0.36213 -0.40377 0.88529 0.36347 -2.02562 8 3PY -0.23014 0.22773 -0.31115 -0.04106 -0.95985 9 3PZ 0.00006 -0.00015 0.00028 0.00012 -0.00034 10 4XX -0.44953 0.50248 -0.28982 0.44367 0.26908 11 4YY 0.20148 -0.60800 0.24941 0.37154 0.31542 12 4ZZ 0.12214 0.00379 0.18795 0.44495 0.10178 13 4XY 0.10471 0.52438 0.86254 -0.14224 0.04861 14 4XZ -0.00006 0.00018 -0.00020 0.00000 0.00003 15 4YZ -0.00001 0.00011 0.00013 -0.00005 -0.00001 16 2 C 1S 0.01080 0.00404 -0.03154 0.09759 -0.04615 17 2S -0.20952 -0.00631 0.24981 -0.65004 0.39994 18 2PX 0.33625 0.27162 -0.30555 -0.03832 0.09178 19 2PY 0.06435 0.42192 -0.25402 -0.02902 -0.09327 20 2PZ 0.00006 0.00008 -0.00010 -0.00004 0.00004 21 3S -0.62012 0.00579 0.86020 -0.81227 -2.88109 22 3PX 0.36213 0.40377 -0.88529 0.36347 2.02561 23 3PY 0.23014 0.22773 -0.31114 0.04106 -0.95987 24 3PZ 0.00008 0.00015 -0.00029 0.00014 0.00041 25 4XX -0.44954 -0.50247 0.28984 0.44368 -0.26908 26 4YY 0.20149 0.60798 -0.24942 0.37154 -0.31542 27 4ZZ 0.12214 -0.00379 -0.18795 0.44495 -0.10178 28 4XY -0.10470 0.52439 0.86253 0.14224 0.04861 29 4XZ -0.00008 -0.00021 0.00020 0.00001 -0.00005 30 4YZ 0.00003 0.00009 0.00015 0.00006 0.00001 31 3 C 1S -0.08242 0.00000 0.00000 -0.11707 0.00000 32 2S 0.29261 0.00000 0.00000 0.90579 0.00000 33 2PX 0.42691 0.00000 0.00000 -0.15626 0.00000 34 2PY 0.00000 -0.45815 0.36039 0.00000 0.07090 35 2PZ -0.00022 -0.00001 0.00000 0.00000 -0.00001 36 3S 1.99778 -0.00001 0.00000 -1.85700 -0.00001 37 3PX 0.39238 0.00000 0.00000 -0.67109 0.00000 38 3PY 0.00000 -0.53650 0.66658 0.00000 0.55123 39 3PZ -0.00026 0.00000 0.00000 0.00061 0.00004 40 4XX -0.30283 0.00000 0.00001 -0.54610 0.00000 41 4YY 0.70147 0.00000 -0.00001 -0.35930 0.00000 42 4ZZ -0.48513 0.00000 0.00000 -0.51379 0.00000 43 4XY 0.00001 -0.46041 0.51045 0.00000 -0.09150 44 4XZ -0.00030 -0.00001 0.00001 0.00001 0.00000 45 4YZ 0.00001 0.00045 -0.00007 0.00000 0.00013 46 4 H 1S 0.00761 0.00000 0.00000 0.21757 0.00000 47 2S -0.18942 0.00000 0.00000 -0.00505 0.00002 48 5 H 1S 0.00746 0.00000 0.00000 0.21748 0.00000 49 2S -0.18931 0.00000 0.00000 -0.00534 -0.00001 50 6 O 1S 0.00610 -0.02283 -0.00704 -0.36282 0.41880 51 2S 0.08129 0.01436 -0.15601 -0.26859 0.51241 52 2PX -0.04057 0.03312 0.03990 -0.06953 0.04763 53 2PY -0.02918 -0.01921 -0.02625 0.14283 -0.18821 54 2PZ -0.00001 0.00000 0.00003 -0.00004 0.00006 55 3S -0.25152 0.14623 0.66380 4.14618 -5.38590 56 3PX 1.18653 -0.63896 1.22875 -0.01786 -0.71206 57 3PY 0.37778 -0.09250 0.20256 -0.84177 0.91514 58 3PZ 0.00004 0.00006 -0.00002 0.00016 -0.00039 59 4XX 0.18507 -0.02783 0.62365 -1.24815 1.18504 60 4YY -0.16949 -0.01561 -0.47535 -1.07092 1.30133 61 4ZZ 0.05189 -0.10923 -0.06589 -1.25272 1.54835 62 4XY -0.88251 0.68535 -0.42885 0.12658 0.13674 63 4XZ 0.00042 0.00000 0.00032 0.00001 -0.00002 64 4YZ 0.00002 0.00002 0.00014 -0.00008 0.00009 65 7 O 1S 0.00610 0.02283 0.00704 -0.36282 -0.41881 66 2S 0.08129 -0.01436 0.15601 -0.26859 -0.51241 67 2PX -0.04057 -0.03312 -0.03990 -0.06953 -0.04764 68 2PY 0.02918 -0.01921 -0.02625 -0.14283 -0.18821 69 2PZ -0.00001 0.00000 -0.00003 -0.00004 -0.00007 70 3S -0.25152 -0.14623 -0.66380 4.14616 5.38592 71 3PX 1.18653 0.63895 -1.22875 -0.01786 0.71207 72 3PY -0.37779 -0.09251 0.20258 0.84177 0.91513 73 3PZ 0.00005 -0.00005 -0.00002 0.00017 0.00042 74 4XX 0.18508 0.02784 -0.62366 -1.24815 -1.18505 75 4YY -0.16950 0.01560 0.47536 -1.07091 -1.30134 76 4ZZ 0.05189 0.10923 0.06589 -1.25272 -1.54836 77 4XY 0.88251 0.68535 -0.42884 -0.12657 0.13674 78 4XZ 0.00045 0.00000 -0.00037 0.00001 0.00003 79 4YZ -0.00001 0.00003 0.00013 0.00008 0.00010 80 8 H 1S 0.05364 -0.23032 -0.29597 0.03295 0.00221 81 2S -0.02449 0.16143 0.06738 0.00989 0.64174 82 9 H 1S 0.05365 0.23032 0.29596 0.03295 -0.00221 83 2S -0.02449 -0.16143 -0.06738 0.00989 -0.64174 81 82 83 V V V Eigenvalues -- 4.14809 4.29424 4.34226 1 1 C 1S -0.31032 -0.05173 0.33260 2 2S 2.03739 0.48673 -1.95364 3 2PX 0.13208 0.02823 -0.16004 4 2PY -0.14032 -0.05613 -0.29061 5 2PZ 0.00001 0.00001 -0.00003 6 3S 0.34742 0.22859 -1.82734 7 3PX 0.18254 0.11754 -0.08468 8 3PY -0.04791 0.21183 0.41457 9 3PZ 0.00008 -0.00002 -0.00003 10 4XX -1.31734 -0.31571 1.44865 11 4YY -1.16490 -0.24786 1.67977 12 4ZZ -1.14964 -0.20599 1.19101 13 4XY -0.01520 0.00717 -0.07838 14 4XZ -0.00005 0.00000 0.00007 15 4YZ -0.00002 0.00001 -0.00003 16 2 C 1S -0.31032 -0.05173 -0.33260 17 2S 2.03739 0.48673 1.95364 18 2PX 0.13208 0.02823 0.16004 19 2PY 0.14032 0.05613 -0.29061 20 2PZ 0.00001 0.00001 0.00005 21 3S 0.34743 0.22859 1.82734 22 3PX 0.18254 0.11754 0.08469 23 3PY 0.04791 -0.21183 0.41457 24 3PZ 0.00009 -0.00002 0.00002 25 4XX -1.31734 -0.31571 -1.44866 26 4YY -1.16490 -0.24786 -1.67977 27 4ZZ -1.14964 -0.20599 -1.19101 28 4XY 0.01520 -0.00716 -0.07838 29 4XZ -0.00005 0.00000 -0.00008 30 4YZ 0.00002 -0.00002 -0.00002 31 3 C 1S 0.07448 -0.46666 0.00000 32 2S -0.17233 2.71402 0.00000 33 2PX -0.07810 -0.18854 0.00000 34 2PY 0.00000 0.00000 -0.01806 35 2PZ 0.00002 0.00006 0.00000 36 3S -1.65349 2.20720 0.00000 37 3PX -0.55358 -0.05411 0.00000 38 3PY 0.00000 0.00000 -0.26005 39 3PZ 0.00000 0.00015 -0.00002 40 4XX 0.11550 -1.89621 0.00000 41 4YY 0.29098 -2.03449 0.00000 42 4ZZ 0.25946 -1.75968 0.00000 43 4XY 0.00000 0.00000 0.00754 44 4XZ 0.00003 0.00006 0.00000 45 4YZ 0.00000 0.00000 -0.00001 46 4 H 1S 0.07364 0.10424 0.00000 47 2S 0.10678 -0.52578 -0.00001 48 5 H 1S 0.07372 0.10421 0.00000 49 2S 0.10688 -0.52588 0.00001 50 6 O 1S -0.15646 0.07380 -0.06007 51 2S -0.23944 -0.06554 0.04661 52 2PX 0.04533 -0.02002 -0.05109 53 2PY 0.05125 -0.07059 0.05669 54 2PZ -0.00003 0.00003 -0.00003 55 3S 2.10789 -0.79677 0.62160 56 3PX 0.17311 -0.04534 -0.31052 57 3PY -0.50935 -0.14376 -0.02765 58 3PZ 0.00024 0.00002 0.00002 59 4XX -0.30165 0.36160 -0.47158 60 4YY -0.47818 0.49069 -0.22508 61 4ZZ -0.59296 0.15654 -0.12356 62 4XY -0.08747 0.18160 0.15527 63 4XZ 0.00008 -0.00005 -0.00012 64 4YZ -0.00010 -0.00012 0.00002 65 7 O 1S -0.15646 0.07380 0.06007 66 2S -0.23944 -0.06554 -0.04661 67 2PX 0.04533 -0.02002 0.05109 68 2PY -0.05125 0.07059 0.05669 69 2PZ -0.00003 0.00003 0.00003 70 3S 2.10788 -0.79677 -0.62159 71 3PX 0.17312 -0.04534 0.31052 72 3PY 0.50935 0.14376 -0.02765 73 3PZ 0.00025 0.00002 0.00000 74 4XX -0.30164 0.36160 0.47159 75 4YY -0.47818 0.49069 0.22507 76 4ZZ -0.59296 0.15653 0.12356 77 4XY 0.08746 -0.18160 0.15527 78 4XZ 0.00010 -0.00005 0.00013 79 4YZ 0.00010 0.00013 0.00002 80 8 H 1S 0.20249 0.00354 -0.14263 81 2S -0.26590 -0.17194 0.30359 82 9 H 1S 0.20249 0.00354 0.14263 83 2S -0.26590 -0.17194 -0.30359 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05160 2 2S -0.06541 0.33366 3 2PX -0.01823 0.03015 0.34319 4 2PY 0.00922 -0.01672 0.04570 0.43229 5 2PZ 0.00000 0.00000 -0.00002 0.00002 0.39660 6 3S -0.14245 0.24437 0.07550 -0.00022 0.00003 7 3PX -0.02341 0.04643 0.08175 0.01511 -0.00006 8 3PY 0.00301 0.00067 0.01634 0.10156 0.00001 9 3PZ -0.00001 0.00000 -0.00004 0.00002 0.26481 10 4XX -0.01794 -0.00068 -0.01495 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 0.02067 0.00396 0.00001 14 4XZ 0.00000 0.00000 0.00000 0.00001 -0.00108 15 4YZ 0.00000 0.00000 0.00001 0.00000 -0.01494 16 2 C 1S 0.02201 -0.04484 -0.00125 0.08918 0.00000 17 2S -0.04484 0.08300 0.00276 -0.18013 0.00000 18 2PX -0.00125 0.00276 0.04479 -0.01428 -0.00006 19 2PY -0.08918 0.18013 0.01427 -0.31166 0.00001 20 2PZ 0.00000 -0.00001 -0.00005 0.00001 0.33470 21 3S -0.00737 0.02999 -0.01312 -0.14236 0.00002 22 3PX 0.00639 -0.01360 0.03369 -0.02574 -0.00004 23 3PY -0.00877 0.02580 0.00009 -0.07200 0.00000 24 3PZ 0.00000 -0.00001 -0.00003 0.00001 0.21835 25 4XX 0.00472 -0.01101 0.00125 0.01645 0.00000 26 4YY -0.00535 0.01013 -0.00204 -0.00646 0.00000 27 4ZZ 0.00211 -0.00446 0.00067 0.00676 0.00000 28 4XY -0.00076 0.00192 0.00967 0.00472 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00619 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.02007 31 3 C 1S -0.00335 0.00693 -0.00844 -0.00849 0.00001 32 2S 0.00808 -0.01999 0.02063 0.02910 -0.00002 33 2PX 0.01516 -0.03650 0.03583 0.02131 0.00001 34 2PY 0.00240 -0.00488 0.04933 -0.01997 0.00003 35 2PZ 0.00000 0.00000 0.00000 -0.00001 -0.01955 36 3S 0.01117 -0.01417 0.03347 0.04305 -0.00001 37 3PX 0.01096 -0.01846 0.02318 0.01786 0.00006 38 3PY 0.00163 -0.00508 0.04528 -0.00144 0.00003 39 3PZ 0.00000 0.00001 -0.00001 -0.00002 -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 0.00001 0.00000 0.00000 -0.00035 45 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00679 46 4 H 1S -0.00407 0.00941 -0.01754 0.00644 -0.00534 47 2S -0.00421 0.01022 -0.02233 -0.00120 -0.03143 48 5 H 1S -0.00406 0.00938 -0.01750 0.00644 0.00534 49 2S -0.00419 0.01018 -0.02227 -0.00118 0.03152 50 6 O 1S 0.00626 -0.00688 0.03615 -0.00988 0.00001 51 2S -0.00901 0.00847 -0.08373 0.03398 -0.00002 52 2PX -0.06658 0.14034 -0.30579 0.13841 -0.00007 53 2PY 0.02666 -0.05784 0.12392 -0.04331 0.00006 54 2PZ -0.00002 0.00005 -0.00009 0.00003 0.05845 55 3S -0.00073 -0.01556 -0.06844 -0.03390 -0.00008 56 3PX -0.03500 0.07082 -0.16323 0.07396 -0.00002 57 3PY 0.02256 -0.04506 0.08705 -0.03093 0.00006 58 3PZ -0.00001 0.00003 -0.00006 0.00001 0.00439 59 4XX -0.00576 0.00962 -0.00053 0.00938 0.00000 60 4YY -0.00053 0.00115 -0.00681 0.00070 0.00000 61 4ZZ 0.00347 -0.00494 0.00453 0.00299 0.00001 62 4XY 0.00601 -0.01132 0.01674 0.00400 0.00000 63 4XZ 0.00000 0.00001 -0.00001 0.00000 0.01096 64 4YZ 0.00000 0.00000 0.00001 0.00000 -0.00709 65 7 O 1S -0.00189 0.00439 -0.00994 -0.00244 0.00000 66 2S 0.00789 -0.01541 0.02189 0.01975 0.00002 67 2PX 0.00761 -0.01737 -0.01683 0.05822 0.00001 68 2PY 0.02384 -0.05837 0.02843 0.05201 0.00003 69 2PZ 0.00000 0.00001 0.00003 0.00000 -0.16146 70 3S -0.00275 -0.00112 0.06594 -0.02842 0.00001 71 3PX 0.00532 -0.01027 -0.00697 0.03674 0.00002 72 3PY 0.01461 -0.03915 0.02545 0.03250 0.00001 73 3PZ 0.00000 0.00001 0.00004 -0.00001 -0.14999 74 4XX 0.00078 -0.00054 -0.00238 0.00200 0.00000 75 4YY 0.00136 -0.00256 -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 -0.00187 80 8 H 1S -0.06804 0.13472 0.18523 0.18491 0.00002 81 2S -0.01815 0.04269 0.14339 0.15501 0.00003 82 9 H 1S 0.01722 -0.03805 -0.00461 0.04674 0.00000 83 2S 0.01903 -0.03982 -0.02300 0.07949 0.00000 6 7 8 9 10 6 3S 0.22209 7 3PX 0.04494 0.03434 8 3PY -0.00728 0.00169 0.03244 9 3PZ 0.00002 -0.00005 0.00000 0.17977 10 4XX -0.00318 -0.00093 0.00365 0.00000 0.00269 11 4YY 0.00283 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 -0.01021 0.00000 16 2 C 1S -0.00737 0.00639 0.00877 0.00000 0.00472 17 2S 0.02999 -0.01360 -0.02580 0.00000 -0.01101 18 2PX -0.01312 0.03369 -0.00009 -0.00004 0.00125 19 2PY 0.14236 0.02574 -0.07200 0.00000 -0.01645 20 2PZ 0.00001 -0.00004 0.00001 0.21835 0.00000 21 3S -0.02239 -0.01488 -0.00936 0.00001 -0.00894 22 3PX -0.01488 0.00474 -0.00097 -0.00003 -0.00289 23 3PY 0.00936 0.00097 -0.00998 0.00000 -0.00423 24 3PZ 0.00001 -0.00003 0.00000 0.14490 0.00000 25 4XX -0.00894 -0.00289 0.00423 0.00000 0.00069 26 4YY 0.00773 0.00220 -0.00209 0.00000 0.00002 27 4ZZ -0.00203 0.00106 0.00110 0.00000 0.00037 28 4XY 0.00798 0.00239 -0.00050 0.00000 -0.00048 29 4XZ 0.00000 0.00000 0.00000 0.00590 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.01405 0.00000 31 3 C 1S 0.00798 -0.00476 -0.00532 0.00001 -0.00102 32 2S -0.01715 0.00503 0.00998 -0.00002 0.00323 33 2PX -0.06433 0.02196 -0.00617 0.00000 0.01003 34 2PY 0.01712 0.04016 -0.03057 0.00002 0.00301 35 2PZ 0.00000 0.00000 -0.00001 -0.01311 0.00000 36 3S -0.00422 0.00243 0.01396 -0.00001 0.00043 37 3PX -0.02424 0.00862 -0.00003 0.00004 0.00301 38 3PY 0.00674 0.01218 -0.00441 0.00001 -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 0.00001 -0.00048 43 4XY 0.00101 0.00381 -0.00305 0.00000 0.00103 44 4XZ 0.00001 0.00000 0.00000 -0.00240 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00509 0.00000 46 4 H 1S 0.01677 -0.00972 0.00627 -0.00900 -0.00165 47 2S 0.01456 -0.00935 0.00263 -0.03269 -0.00151 48 5 H 1S 0.01674 -0.00972 0.00626 0.00901 -0.00166 49 2S 0.01453 -0.00936 0.00262 0.03276 -0.00151 50 6 O 1S 0.02879 -0.00759 -0.01343 0.00000 -0.00614 51 2S -0.07824 0.02237 0.02921 0.00000 0.01483 52 2PX 0.07015 -0.07136 0.03789 -0.00001 0.01794 53 2PY -0.05002 -0.01595 0.04480 0.00002 -0.02289 54 2PZ 0.00003 -0.00002 0.00002 0.01409 0.00002 55 3S -0.10506 0.02689 0.02196 -0.00004 0.00994 56 3PX 0.03515 -0.03707 0.01805 0.00001 0.01014 57 3PY -0.03980 -0.00952 0.02847 0.00003 -0.01499 58 3PZ 0.00002 -0.00001 0.00001 -0.01490 0.00001 59 4XX 0.00775 0.00072 0.00294 0.00000 0.00033 60 4YY 0.00066 0.00022 -0.00288 0.00000 0.00126 61 4ZZ -0.00130 -0.00078 0.00071 0.00001 -0.00049 62 4XY -0.00677 0.00321 0.00145 0.00000 -0.00056 63 4XZ 0.00000 0.00000 0.00000 0.00684 0.00000 64 4YZ 0.00000 0.00000 0.00000 -0.00371 0.00000 65 7 O 1S -0.02146 -0.00028 0.00868 0.00000 0.00006 66 2S 0.04431 -0.00422 -0.01671 0.00001 0.00025 67 2PX -0.00910 -0.03238 0.01402 0.00001 -0.00107 68 2PY -0.12148 -0.04196 0.05601 0.00002 -0.00121 69 2PZ -0.00002 0.00006 0.00002 -0.15095 0.00000 70 3S 0.08049 0.01688 -0.03657 0.00000 -0.00376 71 3PX -0.00723 -0.01941 0.01069 0.00002 -0.00072 72 3PY -0.07870 -0.02642 0.03703 0.00000 -0.00159 73 3PZ -0.00001 0.00005 0.00001 -0.13076 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 0.13010 0.06114 0.04483 0.00001 0.00212 81 2S 0.05378 0.03810 0.03591 0.00001 0.00203 82 9 H 1S -0.05943 -0.00609 0.01983 0.00000 0.00412 83 2S -0.05456 -0.00554 0.02220 0.00000 0.00734 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 C 1S -0.00535 0.00211 0.00076 0.00000 0.00000 17 2S 0.01013 -0.00446 -0.00192 0.00000 0.00000 18 2PX -0.00204 0.00067 -0.00967 0.00000 0.00000 19 2PY 0.00646 -0.00676 0.00472 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00619 -0.02007 21 3S 0.00773 -0.00203 -0.00798 0.00000 0.00000 22 3PX 0.00220 0.00106 -0.00239 0.00000 0.00000 23 3PY 0.00209 -0.00110 -0.00050 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00590 -0.01406 25 4XX 0.00002 0.00037 0.00048 0.00000 0.00000 26 4YY -0.00014 -0.00046 -0.00028 0.00000 0.00000 27 4ZZ -0.00046 0.00029 -0.00009 0.00000 0.00000 28 4XY 0.00028 0.00009 0.00123 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00041 -0.00013 30 4YZ 0.00000 0.00000 0.00000 0.00013 -0.00075 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 -0.00134 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 H 1S 0.00039 -0.00023 -0.00093 -0.00318 0.00219 47 2S 0.00059 -0.00043 -0.00198 -0.00686 0.00469 48 5 H 1S 0.00039 -0.00022 -0.00092 0.00318 -0.00219 49 2S 0.00059 -0.00043 -0.00198 0.00687 -0.00469 50 6 O 1S 0.00203 0.00227 0.00693 0.00000 0.00000 51 2S -0.00459 -0.00461 -0.01579 0.00001 0.00000 52 2PX -0.00924 -0.01221 -0.01899 0.00001 -0.00001 53 2PY 0.01703 0.00440 -0.01406 -0.00001 0.00000 54 2PZ 0.00000 -0.00002 -0.00001 -0.03206 0.01874 55 3S -0.00161 -0.00300 -0.02234 0.00001 0.00000 56 3PX -0.00554 -0.00622 -0.00896 0.00001 0.00000 57 3PY 0.01115 0.00326 -0.00805 -0.00001 0.00000 58 3PZ 0.00000 -0.00001 -0.00001 -0.02310 0.01512 59 4XX -0.00001 -0.00056 -0.00011 0.00000 0.00000 60 4YY -0.00094 -0.00015 0.00110 0.00000 0.00000 61 4ZZ 0.00022 0.00036 0.00018 0.00000 0.00000 62 4XY 0.00037 0.00077 0.00068 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 -0.00048 -0.00013 64 4YZ 0.00000 0.00000 0.00000 0.00126 -0.00051 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 0.00173 -0.00585 0.01630 0.00000 0.00000 81 2S 0.00089 -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 16 17 18 19 20 16 2 C 1S 2.05160 17 2S -0.06541 0.33366 18 2PX -0.01823 0.03015 0.34319 19 2PY -0.00922 0.01672 -0.04570 0.43229 20 2PZ 0.00000 0.00000 -0.00002 -0.00002 0.39660 21 3S -0.14245 0.24437 0.07550 0.00022 0.00003 22 3PX -0.02341 0.04643 0.08175 -0.01511 -0.00005 23 3PY -0.00301 -0.00067 -0.01634 0.10156 0.00000 24 3PZ -0.00001 0.00001 -0.00005 -0.00001 0.26481 25 4XX -0.01794 -0.00068 -0.01495 -0.02060 0.00000 26 4YY -0.01933 0.00147 0.01026 0.00860 0.00000 27 4ZZ -0.01087 -0.01801 0.00301 0.00142 0.00000 28 4XY 0.00388 -0.00792 -0.02067 0.00396 -0.00001 29 4XZ 0.00000 0.00000 -0.00001 -0.00001 -0.00108 30 4YZ 0.00000 0.00000 -0.00001 0.00000 0.01494 31 3 C 1S -0.00335 0.00693 -0.00844 0.00849 0.00000 32 2S 0.00808 -0.01999 0.02063 -0.02910 -0.00002 33 2PX 0.01516 -0.03650 0.03583 -0.02131 0.00001 34 2PY -0.00240 0.00488 -0.04933 -0.01997 -0.00003 35 2PZ 0.00000 0.00000 0.00000 0.00001 -0.01955 36 3S 0.01117 -0.01417 0.03347 -0.04305 -0.00001 37 3PX 0.01096 -0.01846 0.02318 -0.01786 0.00006 38 3PY -0.00163 0.00508 -0.04528 -0.00144 -0.00002 39 3PZ 0.00000 0.00000 -0.00001 0.00002 -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 0.00001 0.00000 0.00000 -0.00035 45 4YZ 0.00000 0.00000 0.00001 0.00000 -0.00679 46 4 H 1S -0.00407 0.00941 -0.01754 -0.00644 -0.00534 47 2S -0.00421 0.01022 -0.02233 0.00119 -0.03143 48 5 H 1S -0.00406 0.00938 -0.01750 -0.00644 0.00534 49 2S -0.00419 0.01018 -0.02227 0.00119 0.03152 50 6 O 1S -0.00189 0.00439 -0.00994 0.00244 0.00000 51 2S 0.00789 -0.01541 0.02189 -0.01975 0.00001 52 2PX 0.00761 -0.01737 -0.01683 -0.05822 0.00001 53 2PY -0.02384 0.05837 -0.02843 0.05202 -0.00003 54 2PZ 0.00000 0.00000 0.00003 0.00000 -0.16146 55 3S -0.00275 -0.00112 0.06594 0.02842 -0.00001 56 3PX 0.00532 -0.01027 -0.00697 -0.03674 0.00001 57 3PY -0.01461 0.03915 -0.02545 0.03250 -0.00001 58 3PZ 0.00000 0.00001 0.00004 0.00000 -0.14999 59 4XX 0.00078 -0.00054 -0.00238 -0.00200 0.00000 60 4YY 0.00136 -0.00256 -0.00054 -0.00242 0.00000 61 4ZZ 0.00107 -0.00121 -0.00092 -0.00444 0.00000 62 4XY 0.00137 -0.00312 0.00186 -0.00727 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00713 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00187 65 7 O 1S 0.00626 -0.00688 0.03615 0.00988 0.00001 66 2S -0.00901 0.00847 -0.08373 -0.03398 -0.00003 67 2PX -0.06658 0.14034 -0.30579 -0.13840 -0.00007 68 2PY -0.02666 0.05784 -0.12391 -0.04330 -0.00006 69 2PZ -0.00002 0.00005 -0.00010 -0.00004 0.05845 70 3S -0.00073 -0.01556 -0.06844 0.03391 -0.00007 71 3PX -0.03500 0.07082 -0.16323 -0.07396 -0.00002 72 3PY -0.02256 0.04506 -0.08705 -0.03092 -0.00006 73 3PZ -0.00001 0.00003 -0.00006 -0.00002 0.00439 74 4XX -0.00576 0.00962 -0.00053 -0.00938 0.00000 75 4YY -0.00053 0.00115 -0.00681 -0.00070 0.00000 76 4ZZ 0.00347 -0.00494 0.00453 -0.00299 0.00001 77 4XY -0.00601 0.01132 -0.01674 0.00400 0.00000 78 4XZ 0.00000 0.00001 -0.00001 0.00000 0.01096 79 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00709 80 8 H 1S 0.01722 -0.03805 -0.00461 -0.04674 0.00000 81 2S 0.01903 -0.03982 -0.02301 -0.07949 0.00001 82 9 H 1S -0.06804 0.13472 0.18523 -0.18491 0.00003 83 2S -0.01815 0.04269 0.14339 -0.15501 0.00003 21 22 23 24 25 21 3S 0.22209 22 3PX 0.04494 0.03434 23 3PY 0.00728 -0.00169 0.03244 24 3PZ 0.00002 -0.00004 0.00000 0.17977 25 4XX -0.00318 -0.00093 -0.00365 0.00000 0.00269 26 4YY 0.00283 0.00079 0.00060 0.00000 -0.00120 27 4ZZ -0.01095 -0.00144 0.00083 0.00000 -0.00025 28 4XY -0.01101 -0.00547 -0.00063 0.00000 0.00057 29 4XZ 0.00000 0.00000 0.00000 0.00045 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.01021 0.00000 31 3 C 1S 0.00798 -0.00476 0.00532 0.00001 -0.00102 32 2S -0.01715 0.00503 -0.00998 -0.00002 0.00323 33 2PX -0.06433 0.02196 0.00617 0.00000 0.01003 34 2PY -0.01712 -0.04016 -0.03057 -0.00002 -0.00301 35 2PZ 0.00000 0.00000 0.00001 -0.01311 0.00000 36 3S -0.00422 0.00243 -0.01396 -0.00001 0.00043 37 3PX -0.02424 0.00862 0.00003 0.00004 0.00301 38 3PY -0.00674 -0.01218 -0.00441 -0.00001 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 0.00001 -0.00048 43 4XY -0.00101 -0.00381 -0.00305 0.00000 -0.00103 44 4XZ 0.00001 0.00000 0.00000 -0.00240 0.00000 45 4YZ 0.00000 0.00001 0.00000 -0.00509 0.00000 46 4 H 1S 0.01677 -0.00973 -0.00627 -0.00900 -0.00165 47 2S 0.01456 -0.00936 -0.00263 -0.03269 -0.00151 48 5 H 1S 0.01674 -0.00971 -0.00626 0.00901 -0.00166 49 2S 0.01453 -0.00935 -0.00262 0.03276 -0.00151 50 6 O 1S -0.02146 -0.00028 -0.00868 0.00000 0.00006 51 2S 0.04431 -0.00422 0.01671 0.00001 0.00025 52 2PX -0.00910 -0.03238 -0.01402 0.00001 -0.00107 53 2PY 0.12148 0.04196 0.05600 -0.00002 0.00121 54 2PZ -0.00001 0.00005 -0.00002 -0.15095 0.00001 55 3S 0.08049 0.01688 0.03657 -0.00001 -0.00376 56 3PX -0.00723 -0.01941 -0.01069 0.00001 -0.00072 57 3PY 0.07870 0.02642 0.03703 0.00000 0.00159 58 3PZ -0.00001 0.00004 -0.00001 -0.13076 0.00000 59 4XX -0.00017 -0.00169 -0.00089 0.00000 -0.00009 60 4YY -0.00726 -0.00218 -0.00266 0.00000 0.00028 61 4ZZ -0.00099 0.00052 -0.00101 0.00000 0.00026 62 4XY -0.00107 0.00207 -0.00112 0.00000 0.00058 63 4XZ 0.00000 0.00000 0.00000 0.00397 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00302 0.00000 65 7 O 1S 0.02879 -0.00759 0.01343 0.00000 -0.00614 66 2S -0.07824 0.02236 -0.02921 0.00000 0.01483 67 2PX 0.07015 -0.07136 -0.03789 -0.00001 0.01794 68 2PY 0.05002 0.01595 0.04480 -0.00002 0.02289 69 2PZ 0.00004 -0.00003 -0.00001 0.01409 0.00002 70 3S -0.10506 0.02689 -0.02196 -0.00003 0.00995 71 3PX 0.03515 -0.03707 -0.01805 0.00001 0.01014 72 3PY 0.03980 0.00952 0.02847 -0.00003 0.01499 73 3PZ 0.00003 -0.00002 -0.00001 -0.01490 0.00001 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 0.00001 -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 -0.05943 -0.00609 -0.01983 0.00000 0.00412 81 2S -0.05456 -0.00554 -0.02220 0.00001 0.00734 82 9 H 1S 0.13010 0.06114 -0.04483 0.00001 0.00212 83 2S 0.05378 0.03810 -0.03591 0.00001 0.00203 26 27 28 29 30 26 4YY 0.00111 27 4ZZ 0.00023 0.00119 28 4XY -0.00035 0.00011 0.00272 29 4XZ 0.00000 0.00000 0.00000 0.00126 30 4YZ 0.00000 0.00000 0.00000 0.00073 0.00117 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 -0.00134 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 H 1S 0.00039 -0.00023 0.00093 -0.00318 -0.00219 47 2S 0.00059 -0.00044 0.00198 -0.00686 -0.00469 48 5 H 1S 0.00039 -0.00022 0.00092 0.00318 0.00219 49 2S 0.00059 -0.00043 0.00198 0.00687 0.00469 50 6 O 1S -0.00128 -0.00031 0.00046 0.00000 0.00000 51 2S 0.00201 0.00072 -0.00069 0.00000 0.00000 52 2PX 0.00427 -0.00007 -0.01023 0.00000 0.00000 53 2PY -0.00631 -0.00028 0.00534 0.00000 0.00000 54 2PZ 0.00000 0.00000 0.00000 -0.00623 -0.00052 55 3S 0.00339 0.00136 -0.00131 0.00000 0.00000 56 3PX 0.00239 -0.00002 -0.00589 0.00000 0.00000 57 3PY -0.00475 -0.00036 0.00351 0.00000 0.00000 58 3PZ 0.00000 0.00000 0.00000 -0.00497 -0.00233 59 4XX 0.00020 -0.00002 0.00042 0.00000 0.00000 60 4YY 0.00009 -0.00007 -0.00053 0.00000 0.00000 61 4ZZ -0.00027 0.00007 0.00023 0.00000 0.00000 62 4XY -0.00051 0.00019 0.00052 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 -0.00003 0.00045 64 4YZ 0.00000 0.00000 0.00000 0.00020 -0.00023 65 7 O 1S 0.00203 0.00227 -0.00693 0.00000 0.00000 66 2S -0.00460 -0.00461 0.01579 0.00001 0.00000 67 2PX -0.00924 -0.01221 0.01899 0.00001 0.00001 68 2PY -0.01703 -0.00440 -0.01406 0.00001 0.00000 69 2PZ 0.00000 -0.00002 0.00001 -0.03206 -0.01874 70 3S -0.00162 -0.00300 0.02234 0.00001 0.00001 71 3PX -0.00554 -0.00622 0.00896 0.00001 0.00000 72 3PY -0.01115 -0.00326 -0.00805 0.00001 0.00000 73 3PZ 0.00000 -0.00001 0.00001 -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 -0.00020 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 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 0.00000 0.29192 35 2PZ -0.00001 0.00001 0.00005 0.00000 0.47092 36 3S -0.14887 0.25884 -0.07301 0.00000 0.00006 37 3PX 0.01591 -0.03159 0.13598 0.00000 0.00003 38 3PY 0.00000 0.00000 0.00000 0.07080 0.00000 39 3PZ -0.00002 0.00003 0.00002 0.00000 0.15934 40 4XX -0.01723 -0.00085 0.00484 0.00000 -0.00002 41 4YY -0.01311 -0.01014 0.02271 0.00000 -0.00001 42 4ZZ -0.01829 0.00086 -0.02445 0.00000 0.00003 43 4XY 0.00000 0.00000 0.00000 0.02897 0.00000 44 4XZ 0.00000 0.00000 -0.00003 0.00000 -0.02717 45 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 46 4 H 1S -0.05985 0.12377 -0.14168 0.00000 -0.23940 47 2S -0.01159 0.03429 -0.10001 0.00000 -0.20923 48 5 H 1S -0.05985 0.12375 -0.14146 0.00000 0.23951 49 2S -0.01158 0.03427 -0.09984 0.00000 0.20934 50 6 O 1S 0.00338 -0.00166 -0.02125 -0.02732 0.00001 51 2S -0.00591 0.00169 0.05098 0.06526 -0.00002 52 2PX 0.03517 -0.07163 -0.10950 -0.18505 0.00005 53 2PY 0.05911 -0.13030 -0.20156 -0.22072 0.00009 54 2PZ -0.00002 0.00004 0.00004 0.00008 0.00093 55 3S 0.01993 -0.05221 0.04083 0.03673 -0.00001 56 3PX 0.01029 -0.02241 -0.05451 -0.08176 0.00003 57 3PY 0.03533 -0.07568 -0.11876 -0.13503 0.00006 58 3PZ -0.00001 0.00002 0.00002 0.00005 -0.02377 59 4XX -0.00057 0.00020 -0.01066 -0.00126 0.00000 60 4YY -0.00725 0.01336 0.01607 0.01102 -0.00001 61 4ZZ 0.00159 -0.00246 -0.00377 -0.00270 0.00001 62 4XY -0.00467 0.00880 0.00159 0.00561 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00772 64 4YZ 0.00000 -0.00001 -0.00001 -0.00001 -0.00749 65 7 O 1S 0.00338 -0.00166 -0.02125 0.02732 0.00001 66 2S -0.00591 0.00169 0.05098 -0.06526 -0.00002 67 2PX 0.03517 -0.07163 -0.10950 0.18505 0.00005 68 2PY -0.05911 0.13030 0.20156 -0.22073 -0.00009 69 2PZ -0.00002 0.00004 0.00004 -0.00008 0.00093 70 3S 0.01993 -0.05221 0.04083 -0.03673 -0.00001 71 3PX 0.01029 -0.02241 -0.05450 0.08176 0.00003 72 3PY -0.03533 0.07568 0.11876 -0.13503 -0.00006 73 3PZ -0.00001 0.00002 0.00002 -0.00005 -0.02377 74 4XX -0.00057 0.00020 -0.01066 0.00126 0.00000 75 4YY -0.00725 0.01336 0.01607 -0.01102 -0.00001 76 4ZZ 0.00159 -0.00246 -0.00377 0.00270 0.00001 77 4XY 0.00467 -0.00880 -0.00159 0.00561 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00772 79 4YZ 0.00000 0.00001 0.00001 -0.00001 0.00749 80 8 H 1S -0.00796 0.02156 0.02968 0.02999 -0.00001 81 2S -0.00840 0.02555 0.04924 0.03155 -0.00001 82 9 H 1S -0.00796 0.02156 0.02968 -0.02999 -0.00001 83 2S -0.00840 0.02555 0.04924 -0.03155 -0.00001 36 37 38 39 40 36 3S 0.22855 37 3PX -0.03128 0.05293 38 3PY 0.00000 0.00000 0.02554 39 3PZ 0.00003 0.00001 0.00000 0.06686 40 4XX -0.00019 0.00132 0.00000 -0.00001 0.00146 41 4YY -0.01287 0.00766 0.00000 0.00000 -0.00083 42 4ZZ 0.00598 -0.00814 0.00000 0.00001 0.00009 43 4XY 0.00000 0.00000 0.00483 0.00000 0.00000 44 4XZ 0.00000 -0.00001 0.00000 -0.00454 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S 0.11168 -0.05644 0.00000 -0.06853 -0.00034 47 2S 0.03604 -0.03790 0.00000 -0.04358 -0.00007 48 5 H 1S 0.11170 -0.05633 0.00000 0.06857 -0.00037 49 2S 0.03606 -0.03780 0.00000 0.04360 -0.00009 50 6 O 1S 0.02934 0.00297 -0.00264 0.00000 0.00105 51 2S -0.07508 -0.00726 0.00254 0.00000 -0.00161 52 2PX -0.03756 -0.03800 -0.07735 0.00001 0.01368 53 2PY -0.09588 -0.06805 -0.02018 0.00003 -0.01218 54 2PZ 0.00002 -0.00001 0.00005 0.07507 0.00001 55 3S -0.13232 -0.01286 -0.00497 0.00000 -0.00704 56 3PX -0.00479 -0.01848 -0.03807 0.00000 0.00770 57 3PY -0.05627 -0.04019 -0.00946 0.00002 -0.00760 58 3PZ 0.00000 -0.00002 0.00003 0.04758 0.00001 59 4XX 0.00116 -0.00394 -0.00029 0.00000 0.00008 60 4YY 0.00978 0.00521 0.00123 0.00000 0.00093 61 4ZZ 0.00019 -0.00046 0.00020 0.00000 -0.00021 62 4XY 0.00630 0.00043 0.00323 0.00000 -0.00086 63 4XZ 0.00000 0.00000 0.00000 -0.00185 0.00000 64 4YZ 0.00000 0.00000 0.00000 -0.00528 0.00000 65 7 O 1S 0.02934 0.00297 0.00264 0.00000 0.00105 66 2S -0.07508 -0.00726 -0.00253 0.00000 -0.00161 67 2PX -0.03756 -0.03800 0.07735 0.00001 0.01368 68 2PY 0.09588 0.06805 -0.02018 -0.00003 0.01218 69 2PZ 0.00001 -0.00001 -0.00005 0.07507 0.00001 70 3S -0.13232 -0.01286 0.00497 0.00000 -0.00704 71 3PX -0.00479 -0.01848 0.03807 0.00000 0.00770 72 3PY 0.05627 0.04019 -0.00946 -0.00002 0.00760 73 3PZ 0.00000 -0.00002 -0.00003 0.04758 0.00001 74 4XX 0.00116 -0.00394 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 -0.00043 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 0.01672 0.02384 -0.00001 -0.00181 81 2S 0.03194 0.02358 0.02401 -0.00001 -0.00064 82 9 H 1S 0.03217 0.01672 -0.02384 -0.00001 -0.00181 83 2S 0.03194 0.02357 -0.02401 -0.00001 -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 H 1S -0.01225 0.00918 0.00000 0.01834 0.00000 47 2S -0.00751 0.00643 0.00000 0.02184 0.00000 48 5 H 1S -0.01225 0.00921 0.00000 -0.01834 0.00000 49 2S -0.00752 0.00647 0.00000 -0.02185 0.00000 50 6 O 1S -0.00621 0.00360 -0.00584 0.00000 0.00000 51 2S 0.01489 -0.00790 0.01392 0.00000 -0.00001 52 2PX -0.02059 0.01075 -0.00949 0.00000 0.00001 53 2PY 0.00355 0.01002 -0.02878 0.00001 0.00001 54 2PZ 0.00002 -0.00003 0.00001 0.02767 0.02412 55 3S 0.02316 -0.00948 0.01170 -0.00001 -0.00001 56 3PX -0.01192 0.00576 -0.00320 0.00000 0.00001 57 3PY 0.00255 0.00576 -0.01825 0.00001 0.00001 58 3PZ 0.00001 -0.00002 0.00001 0.02146 0.01693 59 4XX -0.00079 0.00073 -0.00003 0.00000 0.00000 60 4YY -0.00026 -0.00083 0.00135 0.00000 0.00000 61 4ZZ -0.00025 0.00033 -0.00057 0.00000 0.00000 62 4XY 0.00082 -0.00027 0.00008 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00087 0.00042 64 4YZ 0.00000 0.00000 0.00000 -0.00066 -0.00098 65 7 O 1S -0.00621 0.00360 0.00584 0.00000 0.00000 66 2S 0.01489 -0.00790 -0.01392 -0.00001 0.00001 67 2PX -0.02059 0.01075 0.00949 0.00000 -0.00001 68 2PY -0.00355 -0.01002 -0.02878 -0.00001 0.00002 69 2PZ 0.00002 -0.00003 -0.00001 0.02767 -0.02412 70 3S 0.02316 -0.00948 -0.01170 -0.00001 0.00001 71 3PX -0.01192 0.00576 0.00320 0.00000 -0.00001 72 3PY -0.00255 -0.00576 -0.01825 -0.00001 0.00001 73 3PZ 0.00001 -0.00002 -0.00001 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 0.00033 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 0.00046 0.00000 0.00000 83 2S 0.00085 -0.00180 0.00077 0.00000 0.00000 46 47 48 49 50 46 4 H 1S 0.22389 47 2S 0.17886 0.17945 48 5 H 1S -0.04370 -0.08639 0.22390 49 2S -0.08641 -0.12103 0.17890 0.17957 50 6 O 1S 0.00968 0.00419 0.00968 0.00418 2.07541 51 2S -0.02277 -0.00999 -0.02276 -0.00997 -0.17825 52 2PX 0.02969 0.03763 0.02968 0.03762 0.01300 53 2PY 0.01464 0.03414 0.01463 0.03413 -0.04039 54 2PZ 0.07194 0.15652 -0.07199 -0.15667 0.00002 55 3S -0.04352 -0.01537 -0.04351 -0.01534 -0.24137 56 3PX 0.02026 0.02028 0.02026 0.02030 0.01161 57 3PY 0.00850 0.01983 0.00851 0.01984 -0.02655 58 3PZ 0.06571 0.12749 -0.06576 -0.12761 0.00001 59 4XX 0.00390 0.00295 0.00389 0.00295 -0.01796 60 4YY -0.00025 -0.00255 -0.00025 -0.00255 -0.01291 61 4ZZ 0.00040 0.00056 0.00041 0.00056 -0.01143 62 4XY 0.00145 -0.00057 0.00145 -0.00058 -0.00209 63 4XZ 0.00472 0.00498 -0.00473 -0.00498 0.00000 64 4YZ 0.00111 -0.00241 -0.00111 0.00242 0.00000 65 7 O 1S 0.00969 0.00419 0.00968 0.00417 0.00098 66 2S -0.02277 -0.00999 -0.02276 -0.00997 -0.00207 67 2PX 0.02969 0.03762 0.02968 0.03762 0.00985 68 2PY -0.01464 -0.03414 -0.01463 -0.03413 0.01025 69 2PZ 0.07194 0.15652 -0.07199 -0.15667 -0.00001 70 3S -0.04353 -0.01538 -0.04350 -0.01534 -0.01252 71 3PX 0.02025 0.02028 0.02026 0.02030 0.01170 72 3PY -0.00850 -0.01983 -0.00850 -0.01983 0.00431 73 3PZ 0.06571 0.12749 -0.06576 -0.12761 -0.00001 74 4XX 0.00390 0.00295 0.00389 0.00295 0.00018 75 4YY -0.00025 -0.00255 -0.00025 -0.00255 0.00035 76 4ZZ 0.00040 0.00056 0.00041 0.00056 -0.00023 77 4XY -0.00145 0.00057 -0.00145 0.00058 0.00119 78 4XZ 0.00472 0.00498 -0.00473 -0.00498 0.00000 79 4YZ -0.00111 0.00241 0.00111 -0.00242 0.00000 80 8 H 1S -0.00414 -0.00980 -0.00413 -0.00978 0.01485 81 2S -0.00847 -0.01308 -0.00844 -0.01304 0.01829 82 9 H 1S -0.00414 -0.00980 -0.00413 -0.00978 -0.00362 83 2S -0.00847 -0.01308 -0.00844 -0.01304 -0.00272 51 52 53 54 55 51 2S 0.50624 52 2PX -0.02492 0.53785 53 2PY 0.07794 -0.04222 0.65997 54 2PZ -0.00003 -0.00002 0.00005 0.83129 55 3S 0.58638 -0.07354 0.21059 -0.00009 0.72531 56 3PX -0.02272 0.27718 -0.05500 -0.00002 -0.05696 57 3PY 0.05216 -0.04636 0.42007 0.00005 0.13588 58 3PZ -0.00002 -0.00002 0.00005 0.59635 -0.00005 59 4XX 0.00325 0.01121 0.00513 0.00000 0.00226 60 4YY -0.00768 -0.00063 -0.04129 -0.00001 -0.01660 61 4ZZ -0.01063 -0.00155 0.00691 0.00002 -0.01074 62 4XY 0.00463 -0.02487 0.00831 0.00000 0.00678 63 4XZ 0.00000 0.00001 0.00000 0.01275 0.00000 64 4YZ 0.00000 0.00000 0.00001 -0.03290 0.00000 65 7 O 1S -0.00207 0.00985 -0.01025 -0.00001 -0.01252 66 2S 0.00567 -0.01684 0.02611 0.00002 0.02576 67 2PX -0.01684 -0.01270 0.00484 -0.00003 -0.08023 68 2PY -0.02611 -0.00484 0.13509 0.00001 -0.05998 69 2PZ 0.00001 -0.00003 -0.00001 0.05012 0.00007 70 3S 0.02576 -0.08023 0.05998 0.00005 0.07936 71 3PX -0.02379 -0.00097 0.00489 -0.00005 -0.06239 72 3PY -0.01146 -0.01165 0.10482 0.00002 -0.03022 73 3PZ 0.00001 -0.00004 0.00000 0.04794 0.00006 74 4XX -0.00027 0.00480 0.00477 0.00000 -0.00070 75 4YY -0.00114 -0.00067 -0.00225 0.00000 -0.00513 76 4ZZ 0.00091 0.00252 -0.00071 0.00000 0.00091 77 4XY -0.00278 -0.00039 0.00397 0.00000 -0.00429 78 4XZ 0.00000 0.00000 0.00000 -0.00085 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00104 0.00000 80 8 H 1S -0.03175 -0.04024 -0.01992 -0.00002 -0.07190 81 2S -0.03843 -0.06454 -0.02515 -0.00004 -0.07530 82 9 H 1S 0.01148 0.03021 -0.02500 0.00001 0.01334 83 2S 0.01115 0.05153 -0.05938 0.00000 0.00207 56 57 58 59 60 56 3PX 0.14536 57 3PY -0.04470 0.26882 58 3PZ -0.00002 0.00004 0.43289 59 4XX 0.00555 0.00270 0.00000 0.00096 60 4YY 0.00188 -0.02586 0.00000 -0.00040 0.00297 61 4ZZ -0.00097 0.00438 0.00001 0.00010 -0.00028 62 4XY -0.01296 0.00625 0.00000 -0.00028 -0.00033 63 4XZ 0.00001 0.00000 0.00858 0.00000 0.00000 64 4YZ 0.00000 0.00001 -0.02271 0.00000 0.00000 65 7 O 1S 0.01170 -0.00431 -0.00001 0.00018 0.00035 66 2S -0.02379 0.01146 0.00001 -0.00027 -0.00114 67 2PX -0.00097 0.01165 -0.00004 0.00480 -0.00067 68 2PY -0.00489 0.10482 0.00001 -0.00477 0.00225 69 2PZ -0.00005 -0.00002 0.04794 0.00000 0.00000 70 3S -0.06239 0.03022 0.00004 -0.00070 -0.00513 71 3PX 0.00299 0.00825 -0.00005 0.00246 0.00011 72 3PY -0.00824 0.07911 0.00002 -0.00276 0.00015 73 3PZ -0.00004 -0.00002 0.04789 0.00000 0.00000 74 4XX 0.00246 0.00276 0.00000 0.00035 -0.00042 75 4YY 0.00011 -0.00015 0.00000 -0.00042 0.00088 76 4ZZ 0.00157 -0.00069 0.00000 0.00014 -0.00015 77 4XY -0.00026 0.00308 0.00000 0.00002 -0.00017 78 4XZ 0.00000 0.00000 -0.00097 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00034 0.00000 0.00000 80 8 H 1S -0.02081 -0.01215 -0.00002 0.00658 0.00037 81 2S -0.03179 -0.01257 -0.00003 0.00289 0.00189 82 9 H 1S 0.01928 -0.01787 0.00001 -0.00098 0.00118 83 2S 0.03119 -0.03979 0.00000 -0.00082 0.00344 61 62 63 64 65 61 4ZZ 0.00056 62 4XY 0.00022 0.00166 63 4XZ 0.00000 0.00000 0.00057 64 4YZ 0.00000 0.00000 -0.00051 0.00149 65 7 O 1S -0.00023 -0.00119 0.00000 0.00000 2.07541 66 2S 0.00091 0.00278 0.00000 0.00000 -0.17825 67 2PX 0.00252 0.00039 0.00000 0.00000 0.01300 68 2PY 0.00071 0.00397 0.00000 0.00000 0.04039 69 2PZ 0.00000 0.00000 -0.00085 -0.00104 0.00002 70 3S 0.00091 0.00429 0.00000 0.00000 -0.24137 71 3PX 0.00157 0.00026 0.00000 0.00000 0.01161 72 3PY 0.00069 0.00308 0.00000 0.00000 0.02655 73 3PZ 0.00000 0.00000 -0.00097 -0.00034 0.00001 74 4XX 0.00014 -0.00002 0.00000 0.00000 -0.01796 75 4YY -0.00015 0.00017 0.00000 0.00000 -0.01291 76 4ZZ 0.00005 -0.00004 0.00000 0.00000 -0.01143 77 4XY 0.00004 -0.00037 0.00000 0.00000 0.00209 78 4XZ 0.00000 0.00000 0.00034 0.00004 0.00000 79 4YZ 0.00000 0.00000 -0.00004 -0.00019 0.00000 80 8 H 1S 0.00105 0.00475 0.00000 0.00000 -0.00362 81 2S 0.00181 0.00598 0.00000 0.00000 -0.00272 82 9 H 1S 0.00043 0.00134 0.00000 0.00000 0.01485 83 2S 0.00006 0.00026 0.00000 0.00000 0.01829 66 67 68 69 70 66 2S 0.50624 67 2PX -0.02492 0.53785 68 2PY -0.07794 0.04222 0.65997 69 2PZ -0.00003 -0.00002 -0.00006 0.83129 70 3S 0.58638 -0.07354 -0.21059 -0.00011 0.72531 71 3PX -0.02272 0.27718 0.05500 -0.00003 -0.05696 72 3PY -0.05216 0.04637 0.42007 -0.00005 -0.13588 73 3PZ -0.00002 -0.00002 -0.00005 0.59635 -0.00007 74 4XX 0.00325 0.01121 -0.00513 0.00000 0.00226 75 4YY -0.00768 -0.00063 0.04129 -0.00001 -0.01660 76 4ZZ -0.01063 -0.00155 -0.00691 0.00002 -0.01074 77 4XY -0.00463 0.02487 0.00831 0.00000 -0.00678 78 4XZ 0.00000 0.00001 0.00000 0.01275 0.00000 79 4YZ 0.00000 0.00000 0.00001 0.03290 0.00000 80 8 H 1S 0.01148 0.03021 0.02500 0.00001 0.01334 81 2S 0.01115 0.05153 0.05938 -0.00001 0.00207 82 9 H 1S -0.03175 -0.04024 0.01992 -0.00002 -0.07190 83 2S -0.03843 -0.06454 0.02515 -0.00003 -0.07530 71 72 73 74 75 71 3PX 0.14537 72 3PY 0.04470 0.26882 73 3PZ -0.00003 -0.00004 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 0.00001 0.00010 -0.00028 77 4XY 0.01296 0.00625 0.00000 0.00028 0.00033 78 4XZ 0.00001 0.00000 0.00858 0.00000 0.00000 79 4YZ 0.00000 0.00001 0.02271 0.00000 0.00000 80 8 H 1S 0.01928 0.01787 0.00001 -0.00098 0.00118 81 2S 0.03119 0.03979 -0.00001 -0.00082 0.00344 82 9 H 1S -0.02081 0.01215 -0.00002 0.00658 0.00037 83 2S -0.03179 0.01257 -0.00003 0.00289 0.00189 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 0.00043 -0.00134 0.00000 0.00000 0.21350 81 2S 0.00006 -0.00026 0.00000 0.00000 0.14951 82 9 H 1S 0.00105 -0.00475 0.00000 0.00000 -0.00660 83 2S 0.00181 -0.00598 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 0.11903 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 0.34319 4 2PY 0.00000 0.00000 0.00000 0.43229 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.39660 6 3S -0.02625 0.19850 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 0.15088 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 C 1S 0.00000 -0.00094 0.00000 -0.00407 0.00000 17 2S -0.00094 0.01759 0.00000 0.05247 0.00000 18 2PX 0.00000 0.00000 0.00544 0.00000 0.00000 19 2PY -0.00407 0.05247 0.00000 0.10579 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.04069 21 3S -0.00049 0.01100 0.00000 0.03640 0.00000 22 3PX 0.00000 0.00000 0.00835 0.00000 0.00000 23 3PY -0.00115 0.01462 0.00000 0.01180 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.05414 25 4XX 0.00001 -0.00108 0.00000 -0.00244 0.00000 26 4YY -0.00031 0.00349 0.00000 0.00272 0.00000 27 4ZZ 0.00000 -0.00044 0.00000 -0.00100 0.00000 28 4XY 0.00000 0.00000 0.00185 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 0.00385 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S -0.00001 0.00016 0.00046 0.00001 0.00021 48 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 2S -0.00001 0.00016 0.00046 0.00001 0.00021 50 6 O 1S 0.00000 -0.00006 -0.00074 -0.00008 0.00000 51 2S -0.00002 0.00084 0.01348 0.00208 0.00000 52 2PX -0.00037 0.01730 0.05221 0.01151 0.00000 53 2PY -0.00006 0.00271 0.01030 -0.00072 0.00000 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.00281 55 3S -0.00003 -0.00437 0.01816 -0.00342 0.00000 56 3PX -0.00370 0.03299 0.04232 0.01313 0.00000 57 3PY -0.00091 0.00797 0.01546 -0.00436 0.00000 58 3PZ 0.00000 0.00000 0.00000 0.00000 0.00091 59 4XX -0.00021 0.00270 0.00017 0.00175 0.00000 60 4YY 0.00000 0.00013 0.00118 0.00000 0.00000 61 4ZZ 0.00000 -0.00040 -0.00054 0.00014 0.00000 62 4XY -0.00014 0.00148 0.00313 0.00024 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00168 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00041 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 -0.00298 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 -0.00235 0.03787 0.05139 0.04715 0.00000 81 2S -0.00170 0.02055 0.02808 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 6 7 8 9 10 6 3S 0.22209 7 3PX 0.00000 0.03434 8 3PY 0.00000 0.00000 0.03244 9 3PZ 0.00000 0.00000 0.00000 0.17977 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 C 1S -0.00049 0.00000 -0.00115 0.00000 0.00001 17 2S 0.01100 0.00000 0.01462 0.00000 -0.00108 18 2PX 0.00000 0.00835 0.00000 0.00000 0.00000 19 2PY 0.03640 0.00000 0.01180 0.00000 -0.00244 20 2PZ 0.00000 0.00000 0.00000 0.05414 0.00000 21 3S -0.01315 0.00000 0.00567 0.00000 -0.00234 22 3PX 0.00000 0.00279 0.00000 0.00000 0.00000 23 3PY 0.00567 0.00000 0.00037 0.00000 -0.00188 24 3PZ 0.00000 0.00000 0.00000 0.08514 0.00000 25 4XX -0.00234 0.00000 -0.00188 0.00000 0.00006 26 4YY 0.00277 0.00000 0.00088 0.00000 0.00000 27 4ZZ -0.00053 0.00000 -0.00049 0.00000 0.00001 28 4XY 0.00000 0.00039 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 0.00229 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 -0.00015 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 -0.00013 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00008 0.00000 46 4 H 1S 0.00015 0.00030 -0.00005 0.00009 0.00000 47 2S 0.00105 0.00142 -0.00010 0.00162 -0.00003 48 5 H 1S 0.00015 0.00030 -0.00005 0.00009 0.00000 49 2S 0.00105 0.00142 -0.00010 0.00163 -0.00003 50 6 O 1S 0.00111 0.00058 -0.00039 0.00000 -0.00013 51 2S -0.01787 -0.00874 0.00434 0.00000 0.00290 52 2PX 0.00868 0.00665 0.00311 0.00000 0.00395 53 2PY 0.00235 -0.00131 0.00411 0.00000 0.00280 54 2PZ 0.00000 0.00000 0.00000 0.00173 0.00000 55 3S -0.04938 -0.01566 0.00486 0.00000 0.00316 56 3PX 0.01619 0.00420 0.00391 0.00000 0.00386 57 3PY 0.00696 -0.00206 0.01068 0.00000 0.00344 58 3PZ 0.00000 0.00000 0.00000 -0.00682 0.00000 59 4XX 0.00253 -0.00027 0.00061 0.00000 0.00011 60 4YY 0.00017 -0.00009 -0.00028 0.00000 0.00026 61 4ZZ -0.00031 0.00032 0.00011 0.00000 -0.00006 62 4XY 0.00038 0.00012 0.00016 0.00000 0.00014 63 4XZ 0.00000 0.00000 0.00000 0.00100 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00021 0.00000 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 -0.00314 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 0.04966 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 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 C 1S -0.00031 0.00000 0.00000 0.00000 0.00000 17 2S 0.00349 -0.00044 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00185 0.00000 0.00000 19 2PY 0.00272 -0.00100 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00385 21 3S 0.00277 -0.00053 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00039 0.00000 0.00000 23 3PY 0.00088 -0.00049 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00229 25 4XX 0.00000 0.00001 0.00000 0.00000 0.00000 26 4YY -0.00007 -0.00007 0.00000 0.00000 0.00000 27 4ZZ -0.00007 0.00002 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 -0.00040 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00003 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00024 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00001 0.00000 -0.00001 -0.00005 0.00001 48 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 2S 0.00001 0.00000 -0.00001 -0.00005 0.00001 50 6 O 1S 0.00001 0.00000 -0.00010 0.00000 0.00000 51 2S -0.00023 -0.00012 0.00176 0.00000 0.00000 52 2PX -0.00073 -0.00046 0.00292 0.00000 0.00000 53 2PY 0.00015 -0.00006 0.00024 0.00000 0.00000 54 2PZ 0.00000 0.00000 0.00000 0.00283 0.00063 55 3S -0.00031 -0.00052 0.00210 0.00000 0.00000 56 3PX -0.00206 -0.00207 0.00094 0.00000 0.00000 57 3PY -0.00062 -0.00041 0.00102 0.00000 0.00000 58 3PZ 0.00000 0.00000 0.00000 0.00449 0.00112 59 4XX 0.00000 -0.00007 0.00003 0.00000 0.00000 60 4YY -0.00004 -0.00001 0.00002 0.00000 0.00000 61 4ZZ 0.00001 0.00002 -0.00001 0.00000 0.00000 62 4XY 0.00001 -0.00005 -0.00005 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00012 -0.00002 64 4YZ 0.00000 0.00000 0.00000 0.00015 -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 0.00048 -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 16 17 18 19 20 16 2 C 1S 2.05160 17 2S -0.01433 0.33366 18 2PX 0.00000 0.00000 0.34319 19 2PY 0.00000 0.00000 0.00000 0.43229 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.39660 21 3S -0.02625 0.19850 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.04658 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.05787 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.15088 25 4XX -0.00142 -0.00048 0.00000 0.00000 0.00000 26 4YY -0.00153 0.00104 0.00000 0.00000 0.00000 27 4ZZ -0.00086 -0.01279 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00020 -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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S -0.00001 0.00016 0.00046 0.00001 0.00021 48 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 2S -0.00001 0.00016 0.00046 0.00001 0.00021 50 6 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S 0.00000 -0.00003 -0.00007 -0.00009 0.00000 52 2PX 0.00000 -0.00004 0.00005 -0.00031 0.00000 53 2PY 0.00000 -0.00020 -0.00015 -0.00034 0.00000 54 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00014 55 3S -0.00001 -0.00005 -0.00229 0.00138 0.00000 56 3PX 0.00003 -0.00069 0.00023 -0.00311 0.00000 57 3PY 0.00013 -0.00371 -0.00215 -0.00298 0.00000 58 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00409 59 4XX 0.00000 0.00000 0.00002 -0.00003 0.00000 60 4YY 0.00000 -0.00004 0.00001 -0.00006 0.00000 61 4ZZ 0.00000 0.00000 0.00000 -0.00002 0.00000 62 4XY 0.00000 0.00005 0.00003 0.00019 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00003 64 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.01151 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 0.04232 0.01313 0.00000 72 3PY -0.00091 0.00797 0.01546 -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 0.00000 -0.00021 -0.00002 -0.00054 0.00000 81 2S 0.00023 -0.00380 -0.00084 -0.00753 0.00000 82 9 H 1S -0.00235 0.03787 0.05139 0.04715 0.00000 83 2S -0.00170 0.02055 0.02808 0.02790 0.00000 21 22 23 24 25 21 3S 0.22209 22 3PX 0.00000 0.03434 23 3PY 0.00000 0.00000 0.03244 24 3PZ 0.00000 0.00000 0.00000 0.17977 25 4XX -0.00200 0.00000 0.00000 0.00000 0.00269 26 4YY 0.00178 0.00000 0.00000 0.00000 -0.00040 27 4ZZ -0.00690 0.00000 0.00000 0.00000 -0.00008 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00008 0.00015 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 -0.00015 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 -0.00013 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00008 0.00000 46 4 H 1S 0.00015 0.00030 -0.00005 0.00009 0.00000 47 2S 0.00105 0.00142 -0.00010 0.00162 -0.00003 48 5 H 1S 0.00015 0.00030 -0.00005 0.00009 0.00000 49 2S 0.00105 0.00142 -0.00010 0.00163 -0.00003 50 6 O 1S -0.00013 0.00000 -0.00015 0.00000 0.00000 51 2S 0.00209 0.00034 0.00190 0.00000 0.00000 52 2PX -0.00023 0.00060 -0.00085 0.00000 0.00000 53 2PY -0.00424 0.00255 -0.00340 0.00000 0.00000 54 2PZ 0.00000 0.00000 0.00000 -0.00372 0.00000 55 3S 0.01210 -0.00314 0.00957 0.00000 -0.00013 56 3PX -0.00107 0.00070 -0.00274 0.00000 -0.00003 57 3PY -0.01627 0.00677 -0.00791 0.00000 -0.00015 58 3PZ 0.00000 0.00000 0.00000 -0.01913 0.00000 59 4XX -0.00001 0.00014 -0.00015 0.00000 0.00000 60 4YY -0.00064 0.00032 -0.00041 0.00000 0.00000 61 4ZZ -0.00005 -0.00005 -0.00012 0.00000 0.00000 62 4XY 0.00005 0.00006 0.00008 0.00000 -0.00001 63 4XZ 0.00000 0.00000 0.00000 0.00013 0.00000 64 4YZ 0.00000 0.00000 0.00000 -0.00013 0.00000 65 7 O 1S 0.00111 0.00058 -0.00039 0.00000 -0.00013 66 2S -0.01787 -0.00874 0.00434 0.00000 0.00290 67 2PX 0.00868 0.00665 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 -0.04938 -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 -0.00376 -0.00038 -0.00322 0.00000 0.00001 81 2S -0.01301 -0.00080 -0.00827 0.00000 0.00050 82 9 H 1S 0.04966 0.02322 0.01565 0.00000 0.00065 83 2S 0.03818 0.01629 0.01411 0.00000 0.00081 26 27 28 29 30 26 4YY 0.00111 27 4ZZ 0.00008 0.00119 28 4XY 0.00000 0.00000 0.00272 29 4XZ 0.00000 0.00000 0.00000 0.00126 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00117 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00001 0.00000 -0.00001 -0.00005 0.00001 48 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 2S 0.00001 0.00000 -0.00001 -0.00005 0.00001 50 6 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S 0.00001 0.00000 0.00000 0.00000 0.00000 52 2PX 0.00002 0.00000 0.00004 0.00000 0.00000 53 2PY 0.00003 0.00000 0.00003 0.00000 0.00000 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 3S 0.00017 0.00003 0.00005 0.00000 0.00000 56 3PX 0.00023 0.00000 0.00025 0.00000 0.00000 57 3PY 0.00047 0.00002 0.00028 0.00000 0.00000 58 3PZ 0.00000 0.00000 0.00000 0.00011 -0.00007 59 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YY 0.00000 0.00000 0.00001 0.00000 0.00000 61 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 4XY 0.00001 0.00000 0.00001 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 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 0.29192 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.47092 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 H 1S -0.00188 0.03317 0.02946 0.00000 0.07139 47 2S -0.00106 0.01619 0.01519 0.00000 0.04558 48 5 H 1S -0.00188 0.03316 0.02938 0.00000 0.07147 49 2S -0.00106 0.01617 0.01515 0.00000 0.04563 50 6 O 1S 0.00000 -0.00001 -0.00022 -0.00040 0.00000 51 2S -0.00001 0.00014 0.00455 0.00801 0.00000 52 2PX -0.00009 0.00491 0.00404 0.01978 0.00000 53 2PY -0.00020 0.01228 0.02155 0.02341 0.00000 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.00004 55 3S 0.00079 -0.01358 0.00648 0.00801 0.00000 56 3PX -0.00063 0.00628 -0.00058 0.02039 0.00000 57 3PY -0.00298 0.02915 0.02961 0.02034 0.00000 58 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00457 59 4XX -0.00001 0.00003 -0.00059 -0.00027 0.00000 60 4YY -0.00016 0.00280 0.00371 0.00201 0.00000 61 4ZZ 0.00000 -0.00017 -0.00025 -0.00025 0.00000 62 4XY -0.00013 0.00154 0.00014 0.00111 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00066 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00088 65 7 O 1S 0.00000 -0.00001 -0.00022 -0.00040 0.00000 66 2S -0.00001 0.00014 0.00455 0.00801 0.00000 67 2PX -0.00009 0.00491 0.00404 0.01978 0.00000 68 2PY -0.00020 0.01228 0.02155 0.02341 0.00000 69 2PZ 0.00000 0.00000 0.00000 0.00000 0.00004 70 3S 0.00079 -0.01358 0.00648 0.00801 0.00000 71 3PX -0.00063 0.00628 -0.00058 0.02039 0.00000 72 3PY -0.00298 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 H 1S 0.04170 0.01660 0.00000 0.02891 -0.00008 47 2S 0.02524 0.01266 0.00000 0.02088 -0.00002 48 5 H 1S 0.04171 0.01655 0.00000 0.02894 -0.00008 49 2S 0.02525 0.01261 0.00000 0.02090 -0.00003 50 6 O 1S 0.00105 0.00014 -0.00017 0.00000 0.00001 51 2S -0.01611 -0.00173 0.00083 0.00000 -0.00013 52 2PX 0.00283 -0.00114 0.00908 0.00000 -0.00040 53 2PY 0.00993 0.00799 0.00093 0.00000 0.00140 54 2PZ 0.00000 0.00000 0.00000 0.00865 0.00000 55 3S -0.05945 -0.00465 -0.00247 0.00000 -0.00151 56 3PX 0.00137 -0.00383 0.01202 0.00000 -0.00102 57 3PY 0.02209 0.01269 -0.00003 0.00000 0.00277 58 3PZ 0.00000 0.00000 0.00000 0.02080 0.00000 59 4XX 0.00030 -0.00070 -0.00011 0.00000 0.00000 60 4YY 0.00285 0.00164 0.00036 0.00000 0.00024 61 4ZZ 0.00004 -0.00011 0.00007 0.00000 -0.00001 62 4XY 0.00051 -0.00002 0.00010 0.00000 -0.00008 63 4XZ 0.00000 0.00000 0.00000 0.00017 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00065 0.00000 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 0.00865 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 H 1S -0.00140 0.00312 0.00000 0.00498 0.00000 47 2S -0.00261 0.00259 0.00000 0.00144 0.00000 48 5 H 1S -0.00140 0.00313 0.00000 0.00498 0.00000 49 2S -0.00262 0.00260 0.00000 0.00144 0.00000 50 6 O 1S -0.00008 0.00000 -0.00009 0.00000 0.00000 51 2S 0.00198 -0.00017 0.00196 0.00000 0.00000 52 2PX 0.00288 -0.00022 0.00082 0.00000 0.00000 53 2PY -0.00042 -0.00028 0.00462 0.00000 0.00000 54 2PZ 0.00000 0.00000 0.00000 0.00129 0.00155 55 3S 0.00611 -0.00151 0.00153 0.00000 0.00000 56 3PX 0.00389 -0.00114 0.00001 0.00000 0.00000 57 3PY -0.00068 -0.00156 0.00196 0.00000 0.00000 58 3PZ 0.00000 0.00000 0.00000 0.00248 0.00269 59 4XX -0.00021 0.00004 0.00000 0.00000 0.00000 60 4YY -0.00005 -0.00007 0.00033 0.00000 0.00000 61 4ZZ -0.00002 0.00002 -0.00005 0.00000 0.00000 62 4XY 0.00020 -0.00002 0.00001 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 -0.00005 -0.00006 64 4YZ 0.00000 0.00000 0.00000 0.00010 0.00015 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 -0.00156 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 H 1S 0.22389 47 2S 0.11774 0.17945 48 5 H 1S -0.00073 -0.01239 0.22390 49 2S -0.01239 -0.04743 0.11777 0.17957 50 6 O 1S 0.00000 0.00004 0.00000 0.00004 2.07541 51 2S -0.00005 -0.00071 -0.00005 -0.00071 -0.04166 52 2PX -0.00009 -0.00155 -0.00009 -0.00155 0.00000 53 2PY -0.00003 -0.00111 -0.00003 -0.00111 0.00000 54 2PZ -0.00013 -0.00395 -0.00013 -0.00396 0.00000 55 3S -0.00176 -0.00309 -0.00176 -0.00308 -0.04038 56 3PX -0.00169 -0.00440 -0.00169 -0.00440 0.00000 57 3PY -0.00056 -0.00339 -0.00056 -0.00339 0.00000 58 3PZ -0.00336 -0.01696 -0.00337 -0.01700 0.00000 59 4XX 0.00005 0.00033 0.00005 0.00033 -0.00060 60 4YY 0.00000 -0.00025 0.00000 -0.00025 -0.00043 61 4ZZ 0.00000 0.00005 0.00000 0.00005 -0.00038 62 4XY 0.00002 -0.00003 0.00002 -0.00003 0.00000 63 4XZ 0.00005 0.00017 0.00005 0.00017 0.00000 64 4YZ 0.00001 -0.00007 0.00001 -0.00007 0.00000 65 7 O 1S 0.00000 0.00004 0.00000 0.00004 0.00000 66 2S -0.00005 -0.00071 -0.00005 -0.00071 0.00000 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 -0.00395 -0.00013 -0.00396 0.00000 70 3S -0.00176 -0.00309 -0.00176 -0.00308 -0.00001 71 3PX -0.00169 -0.00440 -0.00169 -0.00440 0.00000 72 3PY -0.00056 -0.00339 -0.00056 -0.00339 0.00002 73 3PZ -0.00336 -0.01696 -0.00337 -0.01700 0.00000 74 4XX 0.00005 0.00033 0.00005 0.00033 0.00000 75 4YY 0.00000 -0.00025 0.00000 -0.00025 0.00000 76 4ZZ 0.00000 0.00005 0.00000 0.00005 0.00000 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 51 52 53 54 55 51 2S 0.50624 52 2PX 0.00000 0.53785 53 2PY 0.00000 0.00000 0.65997 54 2PZ 0.00000 0.00000 0.00000 0.83129 55 3S 0.44778 0.00000 0.00000 0.00000 0.72531 56 3PX 0.00000 0.13901 0.00000 0.00000 0.00000 57 3PY 0.00000 0.00000 0.21067 0.00000 0.00000 58 3PZ 0.00000 0.00000 0.00000 0.29908 0.00000 59 4XX 0.00178 0.00000 0.00000 0.00000 0.00158 60 4YY -0.00420 0.00000 0.00000 0.00000 -0.01161 61 4ZZ -0.00581 0.00000 0.00000 0.00000 -0.00751 62 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 7 O 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 66 2S 0.00000 0.00000 -0.00001 0.00000 0.00035 67 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 2PY -0.00001 0.00000 -0.00008 0.00000 -0.00108 69 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 3S 0.00035 0.00000 -0.00108 0.00000 0.00601 71 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 72 3PY -0.00055 0.00000 -0.00603 0.00000 -0.00520 73 3PZ 0.00000 0.00000 0.00000 0.00038 0.00000 74 4XX 0.00000 0.00000 0.00000 0.00000 -0.00001 75 4YY 0.00000 0.00000 0.00001 0.00000 -0.00027 76 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00001 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 56 57 58 59 60 56 3PX 0.14536 57 3PY 0.00000 0.26882 58 3PZ 0.00000 0.00000 0.43289 59 4XX 0.00000 0.00000 0.00000 0.00096 60 4YY 0.00000 0.00000 0.00000 -0.00013 0.00297 61 4ZZ 0.00000 0.00000 0.00000 0.00003 -0.00009 62 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 7 O 1S 0.00000 0.00002 0.00000 0.00000 0.00000 66 2S 0.00000 -0.00055 0.00000 0.00000 0.00000 67 2PX -0.00001 0.00000 0.00000 0.00000 0.00000 68 2PY 0.00000 -0.00603 0.00000 0.00000 0.00001 69 2PZ 0.00000 0.00000 0.00038 0.00000 0.00000 70 3S 0.00000 -0.00520 0.00000 -0.00001 -0.00027 71 3PX 0.00023 0.00000 0.00000 0.00000 0.00000 72 3PY 0.00000 -0.02492 0.00000 -0.00014 0.00002 73 3PZ 0.00000 0.00000 0.00362 0.00000 0.00000 74 4XX 0.00000 -0.00014 0.00000 0.00000 0.00000 75 4YY 0.00000 0.00002 0.00000 0.00000 0.00003 76 4ZZ 0.00000 0.00003 0.00000 0.00000 0.00000 77 4XY -0.00001 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 0.00001 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 61 62 63 64 65 61 4ZZ 0.00056 62 4XY 0.00000 0.00166 63 4XZ 0.00000 0.00000 0.00057 64 4YZ 0.00000 0.00000 0.00000 0.00149 65 7 O 1S 0.00000 0.00000 0.00000 0.00000 2.07541 66 2S 0.00000 0.00000 0.00000 0.00000 -0.04166 67 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 69 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 3S 0.00001 0.00000 0.00000 0.00000 -0.04038 71 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 72 3PY 0.00003 0.00000 0.00000 0.00000 0.00000 73 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 74 4XX 0.00000 0.00000 0.00000 0.00000 -0.00060 75 4YY 0.00000 0.00000 0.00000 0.00000 -0.00043 76 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00038 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 0.00002 0.00000 0.00000 0.00000 81 2S 0.00013 0.00007 0.00000 0.00000 0.00000 82 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00000 0.00000 0.00000 0.00017 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 0.83129 70 3S 0.44778 0.00000 0.00000 0.00000 0.72531 71 3PX 0.00000 0.13901 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 0.00000 0.00000 0.00000 0.00000 0.00001 81 2S 0.00003 0.00011 0.00016 0.00000 0.00004 82 9 H 1S -0.00006 -0.00015 -0.00001 0.00000 -0.00268 83 2S -0.00259 -0.00357 -0.00016 0.00000 -0.01452 71 72 73 74 75 71 3PX 0.14537 72 3PY 0.00000 0.26882 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 0.00003 0.00003 0.00000 0.00000 0.00000 81 2S 0.00090 0.00140 0.00000 -0.00001 0.00003 82 9 H 1S -0.00228 -0.00015 0.00000 0.00012 0.00000 83 2S -0.00941 -0.00042 0.00000 0.00040 0.00014 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 0.00000 0.00000 0.00000 0.21350 81 2S 0.00000 0.00000 0.00000 0.00000 0.09842 82 9 H 1S 0.00000 0.00002 0.00000 0.00000 0.00000 83 2S 0.00013 0.00007 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 0.11903 Gross orbital populations: 1 1 1 C 1S 1.99164 2 2S 0.70734 3 2PX 0.62356 4 2PY 0.77073 5 2PZ 0.64676 6 3S 0.44673 7 3PX 0.11215 8 3PY 0.16160 9 3PZ 0.44323 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 C 1S 1.99164 17 2S 0.70734 18 2PX 0.62356 19 2PY 0.77073 20 2PZ 0.64676 21 3S 0.44673 22 3PX 0.11215 23 3PY 0.16160 24 3PZ 0.44323 25 4XX 0.01375 26 4YY 0.00876 27 4ZZ -0.02655 28 4XY 0.02048 29 4XZ 0.00906 30 4YZ 0.00919 31 3 C 1S 1.99192 32 2S 0.71028 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 H 1S 0.54037 47 2S 0.31281 48 5 H 1S 0.54037 49 2S 0.31287 50 6 O 1S 1.99237 51 2S 0.90166 52 2PX 0.81651 53 2PY 0.95715 54 2PZ 1.13825 55 3S 1.00015 56 3PX 0.40190 57 3PY 0.56071 58 3PZ 0.69321 59 4XX 0.01052 60 4YY 0.00015 61 4ZZ -0.01463 62 4XY 0.01100 63 4XZ 0.00467 64 4YZ 0.00377 65 7 O 1S 1.99237 66 2S 0.90166 67 2PX 0.81651 68 2PY 0.95715 69 2PZ 1.13825 70 3S 1.00015 71 3PX 0.40190 72 3PY 0.56071 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 4.815480 0.635540 -0.059904 0.005250 0.005257 0.249932 2 C 0.635540 4.815480 -0.059904 0.005251 0.005256 -0.044222 3 C -0.059904 -0.059904 4.648230 0.362045 0.362004 0.263303 4 H 0.005250 0.005251 0.362045 0.638828 -0.072934 -0.042467 5 H 0.005257 0.005256 0.362004 -0.072934 0.639008 -0.042516 6 O 0.249932 -0.044222 0.263303 -0.042467 -0.042516 8.165643 7 O -0.044222 0.249932 0.263302 -0.042467 -0.042515 -0.040069 8 H 0.372818 -0.041709 0.006326 -0.000162 -0.000162 -0.034933 9 H -0.041709 0.372818 0.006326 -0.000162 -0.000162 0.002725 7 8 9 1 C -0.044222 0.372818 -0.041709 2 C 0.249932 -0.041709 0.372818 3 C 0.263302 0.006326 0.006326 4 H -0.042467 -0.000162 -0.000162 5 H -0.042515 -0.000162 -0.000162 6 O -0.040069 -0.034933 0.002725 7 O 8.165643 0.002725 -0.034933 8 H 0.002725 0.529374 0.000813 9 H -0.034933 0.000813 0.529374 Mulliken charges: 1 1 C 0.061559 2 C 0.061559 3 C 0.208273 4 H 0.146818 5 H 0.146764 6 O -0.477397 7 O -0.477396 8 H 0.164910 9 H 0.164910 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.226469 2 C 0.226468 3 C 0.501856 6 O -0.477397 7 O -0.477396 Electronic spatial extent (au): = 298.1004 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5849 Y= 0.0000 Z= 0.0008 Tot= 0.5849 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.1249 YY= -30.9153 ZZ= -29.4399 XY= 0.0000 XZ= 0.0005 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7018 YY= -3.0886 ZZ= -1.6132 XY= 0.0000 XZ= 0.0005 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.5826 YYY= -0.0001 ZZZ= -0.0022 XYY= 6.3306 XXY= 0.0001 XXZ= -0.0008 XZZ= -3.4844 YZZ= 0.0000 YYZ= 0.0010 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -167.5170 YYYY= -155.9852 ZZZZ= -33.6552 XXXY= 0.0001 XXXZ= 0.0046 YYYX= -0.0001 YYYZ= 0.0000 ZZZX= -0.0031 ZZZY= 0.0002 XXYY= -47.2363 XXZZ= -36.6948 YYZZ= -32.2129 XXYZ= -0.0001 YYXZ= -0.0004 ZZXY= 0.0000 N-N= 1.773464703710D+02 E-N=-9.797045717103D+02 KE= 2.647843059933D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176724 29.026823 2 O -19.176721 29.026993 3 O -10.293185 15.888617 4 O -10.234368 15.873613 5 O -10.233458 15.887531 6 O -1.107626 2.295342 7 O -1.013732 2.786321 8 O -0.770243 1.766523 9 O -0.649675 1.924988 10 O -0.614698 1.770092 11 O -0.538740 1.341621 12 O -0.501862 1.253865 13 O -0.451662 1.616615 14 O -0.443384 1.787928 15 O -0.389208 2.026141 16 O -0.357472 2.535427 17 O -0.353814 1.352000 18 O -0.347465 2.236405 19 O -0.191976 1.995308 20 V 0.042419 1.664939 21 V 0.112055 1.840111 22 V 0.118616 1.008537 23 V 0.129507 1.348584 24 V 0.143845 1.909445 25 V 0.165972 1.422622 26 V 0.167023 1.107923 27 V 0.190028 2.555734 28 V 0.327813 1.716750 29 V 0.391419 2.440672 30 V 0.483860 1.792969 31 V 0.518110 1.930684 32 V 0.526153 2.582189 33 V 0.546606 2.673568 34 V 0.585893 1.861135 35 V 0.605872 2.605319 36 V 0.622588 2.152749 37 V 0.670711 2.040778 38 V 0.730504 2.069405 39 V 0.813395 2.639821 40 V 0.813476 2.564875 41 V 0.829087 2.799633 42 V 0.868553 2.450712 43 V 0.899616 2.675307 44 V 0.970042 3.538363 45 V 1.000432 2.407175 46 V 1.032085 2.468180 47 V 1.058352 2.711879 48 V 1.064793 3.192328 49 V 1.137061 2.683808 50 V 1.212420 2.708585 51 V 1.344269 3.220571 52 V 1.389425 2.541249 53 V 1.401979 2.492497 54 V 1.456335 2.705912 55 V 1.511590 2.854726 56 V 1.575884 2.707608 57 V 1.694893 2.857712 58 V 1.704700 2.715779 59 V 1.892674 3.538114 60 V 1.908060 3.769508 61 V 1.935329 3.487306 62 V 1.973125 3.349176 63 V 1.981749 3.725552 64 V 2.041032 3.725992 65 V 2.185633 3.700329 66 V 2.202676 3.900791 67 V 2.212773 3.449362 68 V 2.219679 3.422868 69 V 2.368026 3.618267 70 V 2.426290 3.728117 71 V 2.547933 4.371564 72 V 2.550060 3.799375 73 V 2.673935 4.398910 74 V 2.730935 4.887190 75 V 2.736044 4.359413 76 V 2.857939 4.565463 77 V 2.906014 4.700550 78 V 3.104386 4.803463 79 V 3.928346 10.624489 80 V 4.016957 11.007284 81 V 4.148086 10.351236 82 V 4.294239 10.115832 83 V 4.342262 10.010257 Total kinetic energy from orbitals= 2.647843059933D+02 1|1| IMPERIAL COLLEGE-CHWS-282|FOpt|RB3LYP|6-31G(d)|C3H4O2|LO915|22-Ma r-2018|0||# opt=noeigen freq b3lyp/6-31g(d) geom=connectivity integral =grid=ultrafine pop=full gfprint||dioxole B3LYP||0,1|C,0.9830668885,0. 6643382575,0.0000536813|C,0.9831161472,-0.6642648043,0.0000779616|C,-1 .1558152978,-0.0000438752,0.0001069753|H,-1.7845364667,-0.0000584343,- 0.9014382173|H,-1.7837742805,-0.0000778047,0.9022087625|O,-0.314090238 7,1.1569246398,-0.0002468212|O,-0.314004194,-1.1569490129,-0.000259550 8|H,1.7769437555,1.3940212065,0.000154844|H,1.7770476864,-1.3938881726 ,0.0001973646||Version=EM64W-G09RevD.01|State=1-A|HF=-267.1102186|RMSD =1.922e-009|RMSF=1.531e-004|Dipole=0.2301225,0.0000086,0.0003106|Quadr upole=3.4956696,-2.2963025,-1.1993671,0.0002218,0.0003975,-0.0000714|P G=C01 [X(C3H4O2)]||@ "WOULD YOU TELL ME PLEASE, WHICH WAY I OUGHT TO WALK FROM HERE?" "THAT DEPENDS A GREAT DEAL ON WHERE YOU WANT TO GO," SAID THE CAT. "I DON'T MUCH CARE WHERE -- ", SAID ALICE. "THEN IT DOESN'T MATTER WHICH WAY YOU WALK," SAID THE CAT. -- LEWIS CARROLL Job cpu time: 0 days 0 hours 1 minutes 46.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 22 11:31:50 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,11=1,29=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=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 2\dioxole_B3LYP.chk" ------------- dioxole B3LYP ------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.9830668885,0.6643382575,0.0000536813 C,0,0.9831161472,-0.6642648043,0.0000779616 C,0,-1.1558152978,-0.0000438752,0.0001069753 H,0,-1.7845364667,-0.0000584343,-0.9014382173 H,0,-1.7837742805,-0.0000778047,0.9022087625 O,0,-0.3140902387,1.1569246398,-0.0002468212 O,0,-0.314004194,-1.1569490129,-0.0002595508 H,0,1.7769437555,1.3940212065,0.000154844 H,0,1.7770476864,-1.3938881726,0.0001973646 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3286 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3875 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0783 calculate D2E/DX2 analytically ! ! R4 R(2,7) 1.3875 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0783 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.0991 calculate D2E/DX2 analytically ! ! R7 R(3,5) 1.0991 calculate D2E/DX2 analytically ! ! R8 R(3,6) 1.4308 calculate D2E/DX2 analytically ! ! R9 R(3,7) 1.4308 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 110.796 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 132.5852 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 116.6188 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 110.7961 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 132.5851 calculate D2E/DX2 analytically ! ! A6 A(7,2,9) 116.6187 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 110.2668 calculate D2E/DX2 analytically ! ! A8 A(4,3,6) 109.6535 calculate D2E/DX2 analytically ! ! A9 A(4,3,7) 109.6538 calculate D2E/DX2 analytically ! ! A10 A(5,3,6) 109.6538 calculate D2E/DX2 analytically ! ! A11 A(5,3,7) 109.6533 calculate D2E/DX2 analytically ! ! A12 A(6,3,7) 107.922 calculate D2E/DX2 analytically ! ! A13 A(1,6,3) 105.2429 calculate D2E/DX2 analytically ! ! A14 A(2,7,3) 105.2429 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,7) 0.0024 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.9948 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,7) -179.993 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.0006 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,3) 0.0217 calculate D2E/DX2 analytically ! ! D6 D(8,1,6,3) -179.9821 calculate D2E/DX2 analytically ! ! D7 D(1,2,7,3) -0.0254 calculate D2E/DX2 analytically ! ! D8 D(9,2,7,3) 179.9809 calculate D2E/DX2 analytically ! ! D9 D(4,3,6,1) -119.4338 calculate D2E/DX2 analytically ! ! D10 D(5,3,6,1) 119.3599 calculate D2E/DX2 analytically ! ! D11 D(7,3,6,1) -0.0367 calculate D2E/DX2 analytically ! ! D12 D(4,3,7,2) 119.4349 calculate D2E/DX2 analytically ! ! D13 D(5,3,7,2) -119.3589 calculate D2E/DX2 analytically ! ! D14 D(6,3,7,2) 0.0381 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 0.983067 0.664338 0.000054 2 6 0 0.983116 -0.664265 0.000078 3 6 0 -1.155815 -0.000044 0.000107 4 1 0 -1.784536 -0.000058 -0.901438 5 1 0 -1.783774 -0.000078 0.902209 6 8 0 -0.314090 1.156925 -0.000247 7 8 0 -0.314004 -1.156949 -0.000260 8 1 0 1.776944 1.394021 0.000155 9 1 0 1.777048 -1.393888 0.000197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328603 0.000000 3 C 2.239692 2.239691 0.000000 4 H 2.985589 2.985599 1.099124 0.000000 5 H 2.985087 2.985074 1.099145 1.803647 0.000000 6 O 1.387537 2.235951 1.430761 2.076769 2.076789 7 O 2.235952 1.387537 1.430760 2.076772 2.076782 8 H 1.078275 2.206061 3.247229 3.929436 3.928858 9 H 2.206060 1.078275 3.247228 3.929452 3.928840 6 7 8 9 6 O 0.000000 7 O 2.313874 0.000000 8 H 2.104433 3.298411 0.000000 9 H 3.298409 2.104433 2.787909 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 0.987750 0.664296 0.000093 2 6 0 0.987742 -0.664307 0.000117 3 6 0 -1.151161 0.000006 0.000146 4 1 0 -1.779882 0.000019 -0.901399 5 1 0 -1.779120 -0.000001 0.902248 6 8 0 -0.309386 1.156938 -0.000207 7 8 0 -0.309399 -1.156935 -0.000220 8 1 0 1.781658 1.393945 0.000194 9 1 0 1.781642 -1.393964 0.000237 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8975183 8.5707541 4.4927803 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.866576671282 1.255338280272 0.000175863932 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 1.866576671282 1.255338280272 0.000175863932 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 1.866576671282 1.255338280272 0.000175863932 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.866576671282 1.255338280272 0.000175863932 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.866561991987 -1.255357647578 0.000221747130 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 1.866561991987 -1.255357647578 0.000221747130 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 1.866561991987 -1.255357647578 0.000221747130 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.866561991987 -1.255357647578 0.000221747130 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.175378776641 0.000011490564 0.000276575103 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 -2.175378776641 0.000011490564 0.000276575103 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 -2.175378776641 0.000011490564 0.000276575103 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.175378776641 0.000011490564 0.000276575103 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 -3.363489599780 0.000034974156 -1.703396935385 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 -3.363489599780 0.000034974156 -1.703396935385 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 -3.362049278203 -0.000001692362 1.705001896937 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 49 - 49 -3.362049278203 -0.000001692362 1.705001896937 0.1612777588D+00 0.1000000000D+01 Atom O6 Shell 17 S 6 bf 50 - 50 -0.584655093985 2.186296852808 -0.000392003375 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 O6 Shell 18 SP 3 bf 51 - 54 -0.584655093985 2.186296852808 -0.000392003375 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 O6 Shell 19 SP 1 bf 55 - 58 -0.584655093985 2.186296852808 -0.000392003375 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O6 Shell 20 D 1 bf 59 - 64 -0.584655093985 2.186296852808 -0.000392003375 0.8000000000D+00 0.1000000000D+01 Atom O7 Shell 21 S 6 bf 65 - 65 -0.584680174289 -2.186290659815 -0.000416058950 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 -0.584680174289 -2.186290659815 -0.000416058950 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 -0.584680174289 -2.186290659815 -0.000416058950 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O7 Shell 24 D 1 bf 74 - 79 -0.584680174289 -2.186290659815 -0.000416058950 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 3.366845717174 2.634174824078 0.000367033915 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 3.366845717174 2.634174824078 0.000367033915 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 27 S 3 bf 82 - 82 3.366815987234 -2.634210389362 0.000447386148 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 3.366815987234 -2.634210389362 0.000447386148 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 177.3464703710 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: "H:\YEAR 3\Transition states\Exercise 2\dioxole_B3LYP.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) = -267.110218589 A.U. after 1 cycles NFock= 1 Conv=0.18D-08 -V/T= 2.0088 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 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. 23 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= 2.76D-13 1.09D-07. 1 vectors produced by pass 7 Test12= 4.05D-15 3.33D-09 XBig12= 1.97D-16 3.52D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 162 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 -10.29318 -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 0.11206 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 0.81339 Alpha virt. eigenvalues -- 0.81348 0.82909 0.86855 0.89962 0.97004 Alpha virt. eigenvalues -- 1.00043 1.03209 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 1.69489 1.70470 1.89267 Alpha virt. eigenvalues -- 1.90806 1.93533 1.97312 1.98175 2.04103 Alpha virt. eigenvalues -- 2.18563 2.20268 2.21277 2.21968 2.36803 Alpha virt. eigenvalues -- 2.42629 2.54793 2.55006 2.67393 2.73093 Alpha virt. eigenvalues -- 2.73604 2.85794 2.90601 3.10439 3.92835 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 -10.29318 -10.23437 -10.23346 1 1 C 1S -0.00001 -0.00001 -0.00009 0.70180 0.70216 2 2S -0.00017 0.00023 -0.00033 0.03424 0.03498 3 2PX 0.00030 -0.00020 -0.00005 -0.00077 -0.00079 4 2PY -0.00007 0.00014 0.00016 0.00045 -0.00009 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00178 -0.00124 0.00051 -0.00463 -0.01152 7 3PX -0.00166 0.00047 -0.00113 0.00008 -0.00015 8 3PY 0.00012 -0.00053 -0.00081 -0.00019 0.00287 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00012 0.00004 0.00018 -0.00652 -0.00616 11 4YY -0.00015 -0.00002 -0.00001 -0.00659 -0.00628 12 4ZZ -0.00004 -0.00002 -0.00013 -0.00698 -0.00680 13 4XY 0.00004 -0.00011 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 C 1S 0.00001 -0.00001 -0.00009 0.70181 -0.70214 17 2S 0.00018 0.00022 -0.00033 0.03424 -0.03498 18 2PX -0.00030 -0.00019 -0.00005 -0.00077 0.00079 19 2PY -0.00008 -0.00014 -0.00016 -0.00045 -0.00009 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00183 -0.00117 0.00051 -0.00463 0.01152 22 3PX 0.00167 0.00041 -0.00113 0.00008 0.00015 23 3PY 0.00014 0.00052 0.00081 0.00019 0.00287 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00012 0.00004 0.00018 -0.00652 0.00616 26 4YY 0.00014 -0.00003 -0.00001 -0.00659 0.00628 27 4ZZ 0.00003 -0.00002 -0.00013 -0.00698 0.00680 28 4XY 0.00004 0.00011 -0.00002 0.00002 0.00003 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 0.00002 0.99304 0.00001 0.00000 32 2S 0.00001 0.00035 0.04858 -0.00047 0.00000 33 2PX 0.00000 0.00028 0.00103 0.00018 0.00000 34 2PY -0.00042 0.00001 0.00000 0.00000 -0.00003 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00005 -0.00279 -0.01331 0.00274 0.00000 37 3PX -0.00001 -0.00082 -0.00030 0.00180 0.00000 38 3PY 0.00121 -0.00002 0.00000 0.00000 -0.00042 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00000 0.00018 -0.00871 0.00030 0.00000 41 4YY 0.00001 0.00039 -0.00872 0.00005 0.00000 42 4ZZ 0.00000 0.00003 -0.00881 -0.00014 0.00000 43 4XY -0.00020 0.00000 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 H 1S 0.00000 0.00016 -0.00014 -0.00012 0.00000 47 2S 0.00000 0.00005 0.00262 0.00011 0.00000 48 5 H 1S 0.00000 0.00016 -0.00014 -0.00012 0.00000 49 2S 0.00000 0.00005 0.00262 0.00011 0.00000 50 6 O 1S -0.68958 0.71413 -0.00006 0.00005 -0.00005 51 2S -0.01786 0.01860 0.00004 0.00046 0.00009 52 2PX -0.00021 0.00019 0.00010 -0.00004 -0.00002 53 2PY 0.00064 -0.00064 -0.00001 -0.00007 0.00003 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 3S -0.00924 0.00911 0.00105 -0.00194 0.00059 56 3PX -0.00025 0.00014 -0.00057 -0.00030 -0.00082 57 3PY 0.00024 -0.00033 0.00053 0.00107 0.00015 58 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XX 0.00570 -0.00589 -0.00021 -0.00018 -0.00054 60 4YY 0.00570 -0.00595 -0.00053 0.00014 -0.00014 61 4ZZ 0.00568 -0.00582 0.00013 0.00045 0.00019 62 4XY 0.00002 -0.00001 -0.00025 0.00011 0.00030 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 7 O 1S 0.71412 0.68959 -0.00006 0.00005 0.00005 66 2S 0.01850 0.01797 0.00004 0.00046 -0.00009 67 2PX 0.00022 0.00019 0.00010 -0.00004 0.00002 68 2PY 0.00066 0.00061 0.00001 0.00007 0.00003 69 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 3S 0.00955 0.00878 0.00105 -0.00194 -0.00059 71 3PX 0.00026 0.00013 -0.00057 -0.00030 0.00082 72 3PY 0.00025 0.00033 -0.00053 -0.00107 0.00015 73 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XX -0.00590 -0.00569 -0.00021 -0.00018 0.00054 75 4YY -0.00590 -0.00574 -0.00053 0.00014 0.00014 76 4ZZ -0.00588 -0.00561 0.00013 0.00045 -0.00019 77 4XY 0.00002 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 0.00002 0.00012 0.00008 -0.00043 -0.00031 81 2S 0.00029 0.00012 0.00067 0.00120 0.00119 82 9 H 1S -0.00001 0.00012 0.00008 -0.00043 0.00031 83 2S -0.00029 0.00013 0.00067 0.00120 -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 -0.04458 -0.13111 -0.06931 -0.09835 2 2S 0.10914 0.08548 0.26362 0.14010 0.20416 3 2PX -0.07578 -0.07513 0.00200 0.11804 0.00034 4 2PY -0.00911 0.04842 -0.07966 -0.16707 0.14818 5 2PZ -0.00001 -0.00002 -0.00001 0.00005 -0.00001 6 3S 0.03808 -0.01423 0.17369 0.11070 0.17621 7 3PX 0.00570 0.03775 0.01181 0.03340 0.02000 8 3PY 0.00249 0.02816 -0.00845 -0.02820 0.03958 9 3PZ 0.00000 0.00001 0.00000 0.00002 0.00000 10 4XX 0.01164 0.01446 -0.00524 -0.01423 0.00578 11 4YY -0.00124 -0.00828 0.00766 0.00671 -0.00333 12 4ZZ -0.00944 -0.00699 -0.01421 -0.00415 -0.01101 13 4XY -0.00274 -0.00763 0.00259 0.01235 0.00150 14 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00001 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S -0.05906 0.04458 -0.13111 -0.06931 0.09835 17 2S 0.10914 -0.08548 0.26362 0.14010 -0.20416 18 2PX -0.07578 0.07513 0.00200 0.11804 -0.00034 19 2PY 0.00911 0.04842 0.07966 0.16707 0.14817 20 2PZ -0.00002 0.00002 -0.00001 0.00004 0.00001 21 3S 0.03808 0.01423 0.17369 0.11070 -0.17621 22 3PX 0.00570 -0.03775 0.01181 0.03340 -0.01999 23 3PY -0.00249 0.02816 0.00844 0.02820 0.03958 24 3PZ 0.00000 -0.00001 0.00000 0.00002 0.00000 25 4XX 0.01164 -0.01446 -0.00524 -0.01423 -0.00578 26 4YY -0.00124 0.00828 0.00766 0.00671 0.00333 27 4ZZ -0.00944 0.00699 -0.01421 -0.00415 0.01101 28 4XY 0.00274 -0.00763 -0.00259 -0.01235 0.00150 29 4XZ 0.00000 -0.00001 0.00000 -0.00001 -0.00001 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S -0.08182 0.00000 0.11440 -0.12717 0.00000 32 2S 0.15775 0.00000 -0.24027 0.26764 0.00000 33 2PX 0.08487 0.00000 0.00735 -0.08856 0.00000 34 2PY 0.00000 0.12566 0.00000 0.00000 -0.22060 35 2PZ -0.00003 0.00000 0.00003 0.00004 0.00000 36 3S 0.02768 0.00000 -0.16903 0.25061 0.00000 37 3PX -0.01318 0.00000 0.01337 -0.03491 0.00000 38 3PY 0.00000 0.00550 0.00000 0.00000 -0.05691 39 3PZ 0.00001 0.00000 0.00000 0.00003 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 0.00001 0.00000 45 4YZ 0.00000 -0.00001 0.00000 0.00000 0.00001 46 4 H 1S 0.02441 0.00000 -0.07312 0.11670 0.00000 47 2S 0.00032 0.00000 -0.01480 0.03479 0.00000 48 5 H 1S 0.02442 0.00000 -0.07310 0.11669 0.00000 49 2S 0.00031 0.00000 -0.01479 0.03477 0.00000 50 6 O 1S -0.13064 -0.15224 0.02008 0.07014 0.02769 51 2S 0.28333 0.33491 -0.04852 -0.16608 -0.06524 52 2PX 0.02428 0.03386 0.15755 -0.11116 0.25563 53 2PY -0.08796 -0.06286 0.03191 -0.08965 0.05696 54 2PZ 0.00003 0.00003 0.00000 0.00003 0.00000 55 3S 0.28482 0.35730 -0.04868 -0.20787 -0.08187 56 3PX 0.00830 0.02405 0.07440 -0.04170 0.12167 57 3PY -0.05353 -0.03885 0.01258 -0.05194 0.02364 58 3PZ 0.00002 0.00002 0.00000 0.00002 0.00000 59 4XX 0.00331 0.00508 0.00568 -0.00036 0.00903 60 4YY 0.00798 0.00023 -0.00584 0.01012 -0.00426 61 4ZZ -0.00968 -0.00899 -0.00144 -0.00149 -0.00028 62 4XY 0.00054 -0.00170 -0.01578 0.00322 -0.01064 63 4XZ 0.00000 0.00000 0.00001 0.00000 0.00001 64 4YZ -0.00001 0.00000 0.00000 -0.00001 0.00000 65 7 O 1S -0.13064 0.15224 0.02008 0.07014 -0.02769 66 2S 0.28333 -0.33490 -0.04852 -0.16608 0.06524 67 2PX 0.02428 -0.03386 0.15755 -0.11116 -0.25563 68 2PY 0.08796 -0.06286 -0.03191 0.08965 0.05696 69 2PZ 0.00003 -0.00004 0.00000 0.00003 0.00000 70 3S 0.28482 -0.35730 -0.04868 -0.20787 0.08187 71 3PX 0.00830 -0.02405 0.07440 -0.04170 -0.12167 72 3PY 0.05353 -0.03885 -0.01258 0.05194 0.02364 73 3PZ 0.00002 -0.00002 0.00000 0.00002 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 0.00001 0.00000 -0.00001 79 4YZ 0.00001 -0.00001 0.00000 0.00001 0.00000 80 8 H 1S 0.01212 0.01367 0.07080 0.04648 0.12715 81 2S -0.00538 -0.01506 0.01192 0.01194 0.05179 82 9 H 1S 0.01212 -0.01367 0.07080 0.04648 -0.12715 83 2S -0.00538 0.01506 0.01192 0.01194 -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 0.00001 0.04071 0.00695 0.01453 2 2S -0.02393 -0.00002 -0.08205 -0.01998 -0.03141 3 2PX -0.16069 -0.00012 -0.24596 0.22687 -0.00466 4 2PY -0.22568 0.00012 -0.07649 -0.03414 0.31551 5 2PZ -0.00001 0.10490 -0.00006 0.00014 -0.00005 6 3S -0.05559 -0.00001 -0.12845 -0.01810 -0.05112 7 3PX -0.04426 -0.00004 -0.07003 0.08007 -0.01059 8 3PY -0.06723 0.00003 -0.00400 -0.01268 0.07107 9 3PZ 0.00000 0.04913 -0.00003 0.00006 -0.00003 10 4XX 0.00029 0.00001 0.00724 -0.00316 0.02071 11 4YY -0.00339 0.00000 -0.00513 0.00249 -0.00862 12 4ZZ 0.00006 0.00000 0.00091 0.00318 -0.00143 13 4XY 0.00466 -0.00001 -0.03014 0.00828 0.01074 14 4XZ 0.00000 -0.01004 0.00001 -0.00001 0.00001 15 4YZ 0.00000 -0.00212 -0.00001 0.00000 0.00000 16 2 C 1S 0.01161 0.00001 -0.04071 0.00695 0.01453 17 2S -0.02393 -0.00001 0.08205 -0.01998 -0.03141 18 2PX -0.16068 -0.00012 0.24596 0.22687 -0.00466 19 2PY 0.22568 -0.00011 -0.07649 0.03414 -0.31551 20 2PZ -0.00001 0.10490 0.00008 0.00015 -0.00003 21 3S -0.05559 -0.00001 0.12845 -0.01810 -0.05112 22 3PX -0.04426 -0.00004 0.07003 0.08007 -0.01059 23 3PY 0.06723 -0.00003 -0.00400 0.01268 -0.07107 24 3PZ 0.00000 0.04913 0.00003 0.00006 -0.00002 25 4XX 0.00029 0.00001 -0.00724 -0.00316 0.02071 26 4YY -0.00339 0.00000 0.00513 0.00249 -0.00862 27 4ZZ 0.00006 0.00000 -0.00091 0.00318 -0.00143 28 4XY -0.00466 0.00001 -0.03014 -0.00828 -0.01074 29 4XZ 0.00000 -0.01004 -0.00001 -0.00001 0.00001 30 4YZ 0.00000 0.00212 -0.00001 0.00000 0.00000 31 3 C 1S 0.01431 -0.00002 0.00000 0.02873 -0.04144 32 2S -0.03082 0.00004 0.00000 -0.05867 0.10330 33 2PX 0.21682 0.00002 0.00000 0.31060 0.17988 34 2PY 0.00000 -0.00001 -0.21092 0.00000 0.00000 35 2PZ 0.00000 0.38405 -0.00001 0.00003 -0.00011 36 3S -0.05117 0.00008 0.00000 -0.07979 0.11382 37 3PX 0.07203 0.00003 0.00000 0.11733 0.07704 38 3PY 0.00000 0.00000 -0.09707 0.00000 0.00000 39 3PZ 0.00002 0.16583 0.00000 0.00002 -0.00005 40 4XX 0.01445 -0.00001 0.00000 -0.01266 0.01269 41 4YY 0.00207 -0.00001 0.00000 0.03559 -0.01049 42 4ZZ -0.01291 0.00002 0.00000 -0.02311 -0.00488 43 4XY 0.00000 0.00000 -0.00977 0.00000 0.00000 44 4XZ -0.00001 -0.00664 0.00000 -0.00002 -0.00001 45 4YZ 0.00000 0.00000 0.00001 0.00000 0.00000 46 4 H 1S -0.07216 -0.15938 0.00000 -0.14196 -0.01268 47 2S -0.04624 -0.09587 0.00000 -0.10045 -0.03111 48 5 H 1S -0.07209 0.15951 0.00000 -0.14179 -0.01271 49 2S -0.04622 0.09595 0.00000 -0.10033 -0.03114 50 6 O 1S 0.03053 0.00002 -0.01638 -0.02823 0.04715 51 2S -0.07044 -0.00003 0.03639 0.06155 -0.09317 52 2PX 0.00476 0.00014 0.25690 -0.28532 0.10995 53 2PY -0.20523 0.00006 0.02777 -0.02864 -0.26738 54 2PZ 0.00003 0.23594 -0.00006 0.00011 -0.00002 55 3S -0.09881 -0.00008 0.08085 0.12646 -0.22051 56 3PX 0.01055 0.00007 0.13108 -0.15472 0.07546 57 3PY -0.12104 0.00004 0.00649 -0.01218 -0.16403 58 3PZ 0.00001 0.13760 -0.00004 0.00007 -0.00002 59 4XX -0.01190 0.00000 -0.00342 -0.01040 0.00072 60 4YY 0.01811 -0.00001 -0.00180 0.00259 0.01983 61 4ZZ -0.00432 0.00001 -0.00159 -0.00150 0.00121 62 4XY -0.01100 0.00000 -0.01129 0.01136 0.00003 63 4XZ 0.00000 0.00078 0.00000 0.00000 0.00000 64 4YZ -0.00001 -0.01718 0.00000 -0.00001 0.00000 65 7 O 1S 0.03053 0.00002 0.01638 -0.02823 0.04715 66 2S -0.07044 -0.00003 -0.03639 0.06155 -0.09317 67 2PX 0.00476 0.00013 -0.25690 -0.28533 0.10995 68 2PY 0.20523 -0.00006 0.02777 0.02865 0.26738 69 2PZ 0.00003 0.23594 0.00006 0.00010 0.00002 70 3S -0.09881 -0.00009 -0.08085 0.12646 -0.22051 71 3PX 0.01055 0.00006 -0.13108 -0.15472 0.07547 72 3PY 0.12104 -0.00004 0.00649 0.01218 0.16403 73 3PZ 0.00001 0.13760 0.00003 0.00007 0.00001 74 4XX -0.01190 0.00000 0.00342 -0.01040 0.00072 75 4YY 0.01811 -0.00001 0.00180 0.00259 0.01983 76 4ZZ -0.00432 0.00001 0.00159 -0.00150 0.00121 77 4XY 0.01100 0.00000 -0.01129 -0.01136 -0.00003 78 4XZ 0.00000 0.00078 0.00000 0.00000 0.00000 79 4YZ 0.00001 0.01718 0.00000 0.00001 0.00000 80 8 H 1S -0.14338 -0.00001 -0.19665 0.07944 0.13242 81 2S -0.08818 0.00000 -0.15674 0.06494 0.13894 82 9 H 1S -0.14338 -0.00001 0.19665 0.07944 0.13242 83 2S -0.08818 0.00000 0.15674 0.06495 0.13894 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 0.00001 -0.00009 0.00000 0.00000 2 2S -0.07562 -0.00003 0.00022 0.00002 0.00000 3 2PX 0.09197 0.00012 -0.00017 0.00004 -0.00004 4 2PY -0.00251 -0.00003 -0.00001 -0.00003 -0.00002 5 2PZ -0.00031 -0.27475 -0.12440 -0.31038 0.44562 6 3S -0.11501 -0.00004 0.00033 0.00000 0.00006 7 3PX -0.02587 0.00005 0.00014 0.00006 -0.00005 8 3PY 0.05684 -0.00002 -0.00017 0.00000 -0.00006 9 3PZ -0.00025 -0.16205 -0.09336 -0.22912 0.62704 10 4XX -0.01293 -0.00001 0.00003 0.00001 0.00000 11 4YY 0.01293 0.00000 -0.00004 0.00000 -0.00001 12 4ZZ 0.00305 0.00000 0.00000 -0.00001 0.00000 13 4XY -0.00437 0.00000 0.00002 -0.00001 0.00000 14 4XZ 0.00004 0.00889 0.01461 -0.01537 0.00794 15 4YZ -0.00003 0.00820 -0.01031 0.02022 0.02422 16 2 C 1S -0.03267 0.00001 0.00009 0.00000 0.00001 17 2S 0.07562 -0.00002 -0.00021 0.00002 0.00000 18 2PX -0.09197 0.00012 0.00017 0.00005 0.00006 19 2PY -0.00251 0.00002 0.00002 0.00002 -0.00003 20 2PZ 0.00034 -0.27475 0.12441 -0.31038 -0.44562 21 3S 0.11502 -0.00003 -0.00032 0.00000 -0.00011 22 3PX 0.02587 0.00006 -0.00013 0.00005 0.00010 23 3PY 0.05684 0.00002 -0.00016 0.00000 -0.00006 24 3PZ 0.00027 -0.16204 0.09337 -0.22912 -0.62704 25 4XX 0.01293 0.00000 -0.00003 0.00001 0.00000 26 4YY -0.01293 0.00000 0.00004 0.00000 0.00001 27 4ZZ -0.00305 0.00001 0.00000 -0.00001 0.00000 28 4XY -0.00437 0.00000 0.00002 0.00001 0.00000 29 4XZ -0.00004 0.00889 -0.01461 -0.01537 -0.00794 30 4YZ -0.00003 -0.00820 -0.01031 -0.02022 0.02422 31 3 C 1S 0.00000 -0.00001 0.00000 -0.00001 0.00000 32 2S 0.00000 0.00002 0.00000 0.00003 0.00001 33 2PX 0.00000 0.00010 0.00000 -0.00001 0.00000 34 2PY -0.19240 -0.00002 0.00051 0.00000 -0.00022 35 2PZ -0.00002 0.28289 0.00000 -0.08912 0.00000 36 3S 0.00000 0.00004 -0.00001 0.00000 0.00002 37 3PX 0.00000 0.00002 0.00000 -0.00006 -0.00001 38 3PY -0.00872 0.00000 -0.00001 0.00000 -0.00039 39 3PZ -0.00001 0.06792 0.00000 0.03626 0.00000 40 4XX 0.00000 -0.00002 0.00000 0.00001 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00002 0.00000 42 4ZZ 0.00000 0.00002 0.00000 -0.00003 0.00000 43 4XY -0.02625 0.00000 0.00007 0.00000 0.00001 44 4XZ 0.00000 -0.03092 0.00000 0.02569 0.00000 45 4YZ -0.00007 0.00000 -0.02728 0.00000 -0.01826 46 4 H 1S 0.00001 -0.17283 0.00000 0.10767 0.00000 47 2S 0.00001 -0.18292 0.00000 0.18012 -0.00001 48 5 H 1S -0.00001 0.17285 0.00000 -0.10774 0.00000 49 2S -0.00001 0.18293 0.00000 -0.18031 -0.00001 50 6 O 1S -0.04068 -0.00001 0.00010 0.00000 -0.00003 51 2S 0.08409 0.00002 -0.00020 -0.00001 0.00004 52 2PX -0.07172 -0.00003 0.00016 -0.00005 -0.00004 53 2PY 0.43680 0.00002 -0.00131 0.00003 -0.00009 54 2PZ -0.00127 -0.20910 -0.44192 0.34780 -0.18778 55 3S 0.14317 0.00007 -0.00030 0.00004 0.00036 56 3PX -0.05501 -0.00001 0.00012 -0.00005 -0.00006 57 3PY 0.29133 0.00001 -0.00089 0.00000 -0.00014 58 3PZ -0.00089 -0.13858 -0.31024 0.28646 -0.21680 59 4XX -0.00003 0.00000 0.00000 0.00000 -0.00002 60 4YY -0.02165 0.00000 0.00007 0.00000 0.00000 61 4ZZ 0.00320 -0.00001 -0.00002 0.00000 -0.00001 62 4XY 0.00889 0.00000 -0.00002 0.00000 0.00000 63 4XZ -0.00002 -0.01502 -0.00770 -0.00101 0.01699 64 4YZ 0.00006 0.00749 0.01802 -0.00824 0.00536 65 7 O 1S 0.04068 -0.00001 -0.00010 0.00000 0.00003 66 2S -0.08409 0.00001 0.00020 -0.00001 -0.00004 67 2PX 0.07173 -0.00002 -0.00018 -0.00005 0.00006 68 2PY 0.43680 0.00005 -0.00134 -0.00003 -0.00008 69 2PZ 0.00131 -0.20909 0.44192 0.34780 0.18778 70 3S -0.14317 0.00005 0.00032 0.00001 -0.00031 71 3PX 0.05502 -0.00001 -0.00014 -0.00006 0.00009 72 3PY 0.29133 0.00004 -0.00090 -0.00001 -0.00012 73 3PZ 0.00091 -0.13858 0.31024 0.28646 0.21680 74 4XX 0.00003 0.00000 0.00000 0.00000 0.00002 75 4YY 0.02165 0.00000 -0.00007 0.00000 0.00000 76 4ZZ -0.00320 -0.00001 0.00002 0.00000 0.00001 77 4XY 0.00889 0.00000 -0.00002 0.00000 0.00000 78 4XZ 0.00002 -0.01502 0.00770 -0.00101 -0.01699 79 4YZ 0.00006 -0.00749 0.01802 0.00824 0.00536 80 8 H 1S 0.00080 0.00001 0.00004 -0.00001 0.00001 81 2S 0.02063 0.00002 -0.00003 -0.00003 0.00002 82 9 H 1S -0.00080 0.00002 -0.00005 -0.00001 -0.00001 83 2S -0.02063 0.00002 0.00002 -0.00002 -0.00003 21 22 23 24 25 V V V V V Eigenvalues -- 0.11206 0.11862 0.12951 0.14385 0.16597 1 1 C 1S -0.06164 -0.02095 0.00418 -0.06844 0.07852 2 2S 0.14214 0.07111 0.01594 0.08767 -0.15257 3 2PX -0.06970 0.08907 -0.29624 -0.07244 -0.19409 4 2PY 0.12655 0.06954 -0.09442 0.16320 -0.03558 5 2PZ 0.00011 0.00006 -0.00002 -0.00004 0.00005 6 3S 0.33865 0.28495 -0.37465 1.19914 -0.96289 7 3PX 0.18113 0.27843 -0.63545 -0.26665 -0.98605 8 3PY 0.54559 0.13716 -0.18596 0.61046 -0.28328 9 3PZ 0.00021 0.00006 -0.00008 -0.00008 -0.00001 10 4XX -0.01727 -0.00084 -0.01413 -0.02348 0.00782 11 4YY 0.00145 0.00192 0.01208 0.00873 0.01857 12 4ZZ 0.00433 -0.00031 0.00445 0.01036 -0.00223 13 4XY -0.00379 -0.01047 0.03207 0.01276 -0.01582 14 4XZ 0.00000 0.00001 0.00000 -0.00001 0.00001 15 4YZ 0.00000 -0.00001 0.00000 0.00001 0.00000 16 2 C 1S 0.06164 -0.02095 0.00418 -0.06844 -0.07852 17 2S -0.14214 0.07111 0.01594 0.08767 0.15257 18 2PX 0.06971 0.08907 -0.29624 -0.07244 0.19409 19 2PY 0.12655 -0.06954 0.09443 -0.16320 -0.03558 20 2PZ -0.00011 0.00008 -0.00004 -0.00006 -0.00005 21 3S -0.33863 0.28496 -0.37465 1.19915 0.96288 22 3PX -0.18111 0.27843 -0.63545 -0.26665 0.98605 23 3PY 0.54558 -0.13718 0.18597 -0.61046 -0.28329 24 3PZ -0.00023 0.00009 -0.00012 -0.00014 0.00001 25 4XX 0.01727 -0.00084 -0.01413 -0.02348 -0.00782 26 4YY -0.00145 0.00192 0.01208 0.00873 -0.01857 27 4ZZ -0.00433 -0.00031 0.00445 0.01036 0.00223 28 4XY -0.00379 0.01047 -0.03207 -0.01276 -0.01582 29 4XZ 0.00000 0.00001 0.00000 -0.00001 -0.00001 30 4YZ 0.00000 0.00001 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 -0.11020 -0.02665 -0.04138 0.00000 32 2S 0.00000 0.18623 0.02686 0.05835 0.00000 33 2PX 0.00000 -0.25432 -0.18560 0.17354 0.00000 34 2PY 0.38434 0.00000 0.00000 0.00000 0.26061 35 2PZ 0.00001 0.00007 0.00009 -0.00029 0.00028 36 3S 0.00003 1.66279 0.58788 0.36963 0.00000 37 3PX 0.00000 -0.72773 -0.55360 0.55476 0.00001 38 3PY 0.96234 -0.00001 0.00001 0.00000 0.65639 39 3PZ 0.00002 0.00022 0.00017 -0.00071 0.00073 40 4XX 0.00000 -0.00775 -0.00080 -0.01947 0.00000 41 4YY 0.00000 -0.00516 0.01014 0.00408 0.00000 42 4ZZ 0.00000 -0.01636 -0.01213 0.00894 0.00000 43 4XY -0.03309 0.00000 0.00000 0.00000 -0.01290 44 4XZ 0.00000 -0.00001 0.00000 0.00001 0.00001 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S 0.00000 -0.05131 -0.04983 -0.02289 0.00003 47 2S -0.00001 -1.25489 -0.63709 0.08889 0.00084 48 5 H 1S 0.00000 -0.05128 -0.04982 -0.02281 -0.00003 49 2S -0.00003 -1.25460 -0.63699 0.09013 -0.00084 50 6 O 1S 0.07357 -0.00818 0.02530 0.07649 0.03832 51 2S -0.12377 0.02988 -0.05128 -0.09622 -0.01262 52 2PX 0.05793 0.05368 -0.16471 -0.16695 0.15513 53 2PY 0.12562 -0.02163 0.04760 0.13340 0.02395 54 2PZ -0.00017 -0.00003 -0.00006 -0.00001 -0.00013 55 3S -0.77940 0.10007 -0.26728 -1.02711 -0.70190 56 3PX 0.13815 0.14199 -0.22144 -0.36143 0.15157 57 3PY 0.21006 -0.09109 0.08381 0.29403 0.20013 58 3PZ -0.00024 -0.00003 -0.00006 -0.00004 -0.00027 59 4XX 0.04138 0.01846 0.01001 0.02578 0.02285 60 4YY 0.00570 0.00506 0.00521 0.01964 0.02107 61 4ZZ 0.01923 -0.00621 -0.00046 0.04115 0.02283 62 4XY -0.00324 0.00446 -0.00482 0.01221 0.00611 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00001 0.00000 0.00000 0.00001 0.00000 65 7 O 1S -0.07357 -0.00818 0.02530 0.07649 -0.03833 66 2S 0.12377 0.02988 -0.05128 -0.09622 0.01262 67 2PX -0.05792 0.05368 -0.16471 -0.16696 -0.15513 68 2PY 0.12562 0.02163 -0.04760 -0.13340 0.02395 69 2PZ 0.00017 -0.00004 -0.00005 -0.00001 0.00003 70 3S 0.77940 0.10005 -0.26728 -1.02711 0.70190 71 3PX -0.13814 0.14199 -0.22144 -0.36143 -0.15157 72 3PY 0.21006 0.09108 -0.08381 -0.29403 0.20013 73 3PZ 0.00025 -0.00004 -0.00006 -0.00004 0.00005 74 4XX -0.04138 0.01846 0.01001 0.02578 -0.02285 75 4YY -0.00570 0.00506 0.00521 0.01964 -0.02107 76 4ZZ -0.01923 -0.00621 -0.00046 0.04115 -0.02283 77 4XY -0.00324 -0.00446 0.00482 -0.01221 0.00611 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00001 0.00000 0.00000 -0.00001 0.00001 80 8 H 1S -0.08580 -0.03932 0.07323 -0.01734 0.01740 81 2S -0.85900 -0.59587 1.03527 -0.82213 1.46477 82 9 H 1S 0.08580 -0.03932 0.07323 -0.01734 -0.01740 83 2S 0.85898 -0.59590 1.03527 -0.82214 -1.46476 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 0.00004 0.04049 0.00622 -0.11510 -0.01392 2 2S -0.00007 -0.09651 0.00897 0.08847 -0.27935 3 2PX -0.00013 0.04765 -0.18394 -0.26052 -0.28687 4 2PY -0.00003 -0.14427 0.16508 -0.14671 0.33748 5 2PZ -0.00720 -0.00001 -0.00007 -0.00009 -0.00002 6 3S -0.00078 -0.48233 -1.31702 3.33531 0.14122 7 3PX -0.00056 0.08439 -1.02733 -1.46062 0.41904 8 3PY -0.00039 -0.16391 1.89907 -2.35363 -0.45222 9 3PZ 0.00776 -0.00001 -0.00035 -0.00027 -0.00001 10 4XX 0.00001 -0.00101 -0.01607 0.00145 -0.02853 11 4YY 0.00001 0.00266 0.01364 -0.03279 -0.08176 12 4ZZ -0.00001 -0.00027 0.01125 0.01564 0.03106 13 4XY -0.00001 -0.01680 -0.00552 -0.00233 0.00631 14 4XZ 0.00196 0.00000 -0.00001 -0.00001 -0.00003 15 4YZ 0.00791 0.00000 0.00000 0.00000 0.00001 16 2 C 1S -0.00004 0.04050 -0.00622 0.11510 -0.01392 17 2S 0.00010 -0.09651 -0.00897 -0.08847 -0.27935 18 2PX 0.00009 0.04765 0.18394 0.26052 -0.28687 19 2PY -0.00001 0.14427 0.16507 -0.14672 -0.33747 20 2PZ -0.00720 -0.00001 0.00006 0.00010 -0.00003 21 3S 0.00026 -0.48234 1.31702 -3.33531 0.14121 22 3PX 0.00051 0.08438 1.02736 1.46059 0.41905 23 3PY 0.00008 0.16391 1.89906 -2.35365 0.45221 24 3PZ 0.00777 0.00000 0.00031 0.00038 -0.00002 25 4XX 0.00000 -0.00101 0.01607 -0.00145 -0.02854 26 4YY -0.00001 0.00266 -0.01364 0.03279 -0.08176 27 4ZZ -0.00001 -0.00027 -0.01125 -0.01564 0.03106 28 4XY 0.00000 0.01680 -0.00552 -0.00233 -0.00631 29 4XZ 0.00196 0.00000 0.00001 0.00001 -0.00003 30 4YZ -0.00791 0.00000 0.00000 0.00000 -0.00001 31 3 C 1S 0.00011 -0.13647 0.00000 0.00000 0.00211 32 2S -0.00015 0.22885 0.00000 0.00000 -0.33456 33 2PX -0.00042 0.27813 0.00000 0.00000 -0.50359 34 2PY 0.00015 0.00000 -0.05630 -0.43900 0.00000 35 2PZ -0.50837 -0.00043 0.00000 0.00001 0.00020 36 3S -0.00131 1.73383 0.00000 0.00000 0.92956 37 3PX -0.00136 0.98086 -0.00001 0.00000 1.29672 38 3PY 0.00039 -0.00001 -0.97000 0.42996 -0.00001 39 3PZ -1.30617 -0.00114 -0.00002 0.00000 -0.00047 40 4XX 0.00000 -0.00684 0.00000 0.00000 -0.03445 41 4YY 0.00002 -0.03489 0.00000 0.00000 0.04247 42 4ZZ -0.00001 0.03575 0.00000 0.00000 0.00579 43 4XY -0.00001 0.00000 0.01203 0.02725 0.00000 44 4XZ -0.01203 0.00002 0.00000 0.00000 0.00002 45 4YZ 0.00000 0.00000 -0.00002 -0.00001 0.00000 46 4 H 1S -0.06128 0.04667 0.00000 0.00000 0.06115 47 2S -1.52469 -0.25635 -0.00001 0.00001 0.10317 48 5 H 1S 0.06126 0.04669 0.00000 0.00001 0.06117 49 2S 1.52505 -0.25465 0.00001 -0.00001 0.10309 50 6 O 1S -0.00003 0.04058 0.02775 0.03966 0.01682 51 2S 0.00005 -0.04601 -0.05516 -0.02170 0.01980 52 2PX 0.00004 0.22384 -0.27015 -0.21532 -0.11642 53 2PY -0.00018 0.25019 -0.07831 -0.00385 -0.05055 54 2PZ 0.09894 0.00006 0.00002 0.00002 0.00005 55 3S 0.00036 -0.60870 -0.39221 -0.99288 -0.45616 56 3PX 0.00005 0.40095 -0.71795 -0.36378 0.05417 57 3PY -0.00029 0.51215 -0.17476 0.36769 0.36217 58 3PZ 0.20780 0.00009 0.00000 -0.00012 -0.00002 59 4XX 0.00001 0.00126 -0.00479 0.00993 0.04869 60 4YY -0.00001 0.01699 0.01610 -0.00424 -0.05862 61 4ZZ -0.00002 0.02658 0.00455 0.03780 0.05244 62 4XY 0.00000 0.00972 0.02512 -0.04224 -0.04242 63 4XZ 0.00487 0.00001 0.00000 0.00001 0.00002 64 4YZ 0.01230 0.00001 0.00000 0.00001 0.00001 65 7 O 1S -0.00007 0.04058 -0.02775 -0.03966 0.01682 66 2S 0.00007 -0.04601 0.05516 0.02170 0.01980 67 2PX -0.00013 0.22384 0.27015 0.21532 -0.11641 68 2PY 0.00021 -0.25019 -0.07831 -0.00385 0.05055 69 2PZ 0.09894 0.00006 -0.00001 -0.00001 0.00006 70 3S 0.00115 -0.60871 0.39221 0.99287 -0.45616 71 3PX -0.00013 0.40094 0.71794 0.36378 0.05417 72 3PY 0.00051 -0.51216 -0.17476 0.36769 -0.36216 73 3PZ 0.20780 0.00008 0.00002 0.00012 -0.00002 74 4XX -0.00002 0.00126 0.00479 -0.00993 0.04869 75 4YY -0.00003 0.01699 -0.01610 0.00424 -0.05862 76 4ZZ -0.00004 0.02658 -0.00455 -0.03780 0.05244 77 4XY 0.00001 -0.00972 0.02512 -0.04224 0.04242 78 4XZ 0.00487 0.00001 0.00000 -0.00001 0.00002 79 4YZ -0.01230 -0.00001 0.00000 0.00001 -0.00001 80 8 H 1S 0.00003 -0.04552 -0.06555 -0.12629 -0.17685 81 2S 0.00107 0.37124 -0.16096 1.24794 0.00253 82 9 H 1S 0.00001 -0.04552 0.06555 0.12629 -0.17685 83 2S -0.00053 0.37125 0.16096 -1.24794 0.00253 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 0.00006 0.03743 -0.06396 -0.02173 0.04356 2 2S 0.00014 -0.01308 0.12264 -0.64525 0.27356 3 2PX 0.00037 0.27885 -0.15212 0.21951 -0.50905 4 2PY -0.00048 -0.28110 -0.10021 -0.05707 0.48700 5 2PZ 0.64977 -0.00111 0.00018 0.00031 -0.00014 6 3S 0.00017 0.25929 1.52257 1.14463 -1.36678 7 3PX -0.00026 -0.22686 -0.33896 -0.54952 1.35334 8 3PY 0.00094 0.57489 -1.18629 0.21447 -0.03197 9 3PZ -0.60704 0.00099 -0.00035 -0.00037 0.00035 10 4XX 0.00011 0.05045 -0.02683 -0.04738 -0.04953 11 4YY 0.00004 0.00981 -0.01650 -0.07314 0.11094 12 4ZZ -0.00003 -0.01351 0.02538 0.01066 -0.01520 13 4XY -0.00004 -0.02726 -0.02276 -0.10781 0.01416 14 4XZ -0.01339 0.00003 -0.00001 -0.00002 -0.00001 15 4YZ -0.03443 0.00007 0.00000 -0.00005 0.00000 16 2 C 1S 0.00006 0.03743 0.06396 -0.02173 -0.04356 17 2S 0.00014 -0.01308 -0.12264 -0.64525 -0.27356 18 2PX 0.00037 0.27885 0.15212 0.21950 0.50906 19 2PY 0.00049 0.28110 -0.10021 0.05707 0.48700 20 2PZ 0.64977 -0.00113 -0.00020 0.00028 0.00017 21 3S 0.00019 0.25930 -1.52256 1.14463 1.36679 22 3PX -0.00029 -0.22687 0.33895 -0.54952 -1.35335 23 3PY -0.00094 -0.57488 -1.18629 -0.21445 -0.03195 24 3PZ -0.60704 0.00101 0.00042 -0.00035 -0.00042 25 4XX 0.00011 0.05045 0.02683 -0.04738 0.04953 26 4YY 0.00004 0.00981 0.01650 -0.07314 -0.11094 27 4ZZ -0.00004 -0.01351 -0.02538 0.01066 0.01520 28 4XY 0.00004 0.02726 -0.02276 0.10781 0.01416 29 4XZ -0.01339 0.00004 0.00001 -0.00002 0.00001 30 4YZ 0.03443 -0.00007 0.00000 0.00005 0.00001 31 3 C 1S 0.00005 0.02980 0.00000 0.00852 0.00000 32 2S -0.00066 -0.33410 0.00000 0.00765 0.00000 33 2PX -0.00106 -0.68988 0.00000 0.14495 0.00000 34 2PY 0.00001 0.00000 0.85092 0.00000 -0.11335 35 2PZ 0.25391 -0.00008 0.00002 -0.00025 -0.00004 36 3S 0.00117 0.58423 0.00000 -0.04859 0.00000 37 3PX 0.00235 1.42831 -0.00001 -0.86590 0.00000 38 3PY -0.00001 0.00000 -1.47144 0.00000 0.20132 39 3PZ -0.63399 0.00045 -0.00002 0.00091 0.00010 40 4XX -0.00004 -0.00361 0.00000 0.04432 0.00000 41 4YY 0.00006 0.04077 0.00000 0.01871 0.00000 42 4ZZ 0.00004 0.01484 0.00000 -0.05075 0.00000 43 4XY 0.00000 0.00000 -0.07921 0.00000 -0.02711 44 4XZ -0.04944 0.00009 0.00000 0.00001 0.00001 45 4YZ 0.00000 0.00000 0.00003 0.00000 -0.00004 46 4 H 1S -0.17289 0.13887 0.00000 -0.19383 0.00002 47 2S -0.13184 0.16803 0.00000 -0.18726 0.00002 48 5 H 1S 0.17343 0.13823 0.00000 -0.19431 -0.00003 49 2S 0.13252 0.16759 0.00000 -0.18737 -0.00002 50 6 O 1S -0.00001 -0.00478 0.01084 0.01216 -0.00691 51 2S 0.00041 0.26281 -0.11748 -0.03049 0.01567 52 2PX 0.00009 0.04610 -0.02697 0.08811 -0.15698 53 2PY -0.00042 -0.26831 0.28196 -0.22087 0.12525 54 2PZ 0.12387 -0.00011 -0.00004 -0.00004 -0.00003 55 3S -0.00171 -1.01994 0.45555 -0.31782 0.65990 56 3PX -0.00010 -0.09938 -0.29626 -0.26162 0.30195 57 3PY 0.00050 0.27605 -0.02070 0.10960 -0.15536 58 3PZ 0.15940 -0.00031 0.00010 -0.00011 0.00004 59 4XX -0.00001 0.01003 0.03550 -0.05306 0.11204 60 4YY 0.00000 0.00616 -0.00507 -0.00915 -0.01284 61 4ZZ 0.00021 0.12456 -0.04927 0.02757 -0.03760 62 4XY -0.00002 -0.00895 0.06227 0.04772 -0.04410 63 4XZ 0.02221 -0.00005 -0.00001 -0.00003 0.00004 64 4YZ -0.00623 0.00003 -0.00004 0.00000 0.00000 65 7 O 1S -0.00001 -0.00478 -0.01084 0.01216 0.00691 66 2S 0.00041 0.26281 0.11748 -0.03049 -0.01567 67 2PX 0.00009 0.04610 0.02697 0.08811 0.15698 68 2PY 0.00043 0.26831 0.28196 0.22087 0.12525 69 2PZ 0.12387 -0.00010 0.00004 -0.00004 0.00001 70 3S -0.00174 -1.01994 -0.45555 -0.31781 -0.65990 71 3PX -0.00011 -0.09939 0.29626 -0.26162 -0.30196 72 3PY -0.00050 -0.27605 -0.02071 -0.10960 -0.15536 73 3PZ 0.15940 -0.00032 -0.00011 -0.00013 -0.00006 74 4XX -0.00001 0.01003 -0.03550 -0.05306 -0.11204 75 4YY 0.00000 0.00616 0.00507 -0.00915 0.01284 76 4ZZ 0.00022 0.12456 0.04928 0.02757 0.03760 77 4XY 0.00002 0.00895 0.06227 -0.04771 -0.04409 78 4XZ 0.02221 -0.00005 0.00001 -0.00004 -0.00005 79 4YZ 0.00623 -0.00004 -0.00005 0.00000 0.00000 80 8 H 1S 0.00029 0.13421 -0.15250 -0.41894 0.23087 81 2S -0.00039 -0.23987 0.59226 0.25966 -0.34407 82 9 H 1S 0.00029 0.13421 0.15250 -0.41894 -0.23087 83 2S -0.00039 -0.23987 -0.59226 0.25966 0.34407 36 37 38 39 40 V V V V V Eigenvalues -- 0.62259 0.67071 0.73050 0.81339 0.81348 1 1 C 1S -0.00002 0.00002 0.00203 0.02215 0.00606 2 2S 0.00001 -0.00013 -0.32018 0.32807 0.09043 3 2PX 0.00012 0.00011 0.34812 -0.17661 -0.04867 4 2PY -0.00011 0.00010 0.26363 -0.04179 -0.01159 5 2PZ -0.75345 0.30242 -0.00012 -0.00500 0.01849 6 3S 0.00019 -0.00024 -0.19455 -0.37687 -0.10402 7 3PX -0.00018 -0.00015 -0.87822 0.34058 0.09413 8 3PY -0.00003 -0.00040 -0.93844 0.08045 0.02264 9 3PZ 1.26249 -0.40082 0.00017 -0.00226 0.00759 10 4XX -0.00002 0.00006 0.06669 0.07866 0.02151 11 4YY -0.00003 -0.00005 -0.06707 0.03559 0.00982 12 4ZZ 0.00002 -0.00001 -0.00220 -0.03882 -0.01064 13 4XY 0.00000 0.00013 0.04952 -0.02996 -0.00825 14 4XZ 0.02246 -0.04362 0.00007 -0.00861 0.03132 15 4YZ -0.01614 -0.05992 0.00005 -0.00104 0.00359 16 2 C 1S 0.00002 0.00003 0.00203 0.02215 0.00606 17 2S -0.00003 -0.00014 -0.32018 0.32807 0.09043 18 2PX -0.00011 0.00008 0.34812 -0.17663 -0.04859 19 2PY -0.00010 -0.00020 -0.26363 0.04181 0.01148 20 2PZ 0.75345 0.30242 -0.00013 -0.00499 0.01849 21 3S -0.00014 -0.00021 -0.19456 -0.37696 -0.10359 22 3PX 0.00014 -0.00015 -0.87821 0.34068 0.09366 23 3PY -0.00005 0.00056 0.93844 -0.08057 -0.02209 24 3PZ -1.26249 -0.40082 0.00017 -0.00226 0.00759 25 4XX 0.00003 0.00006 0.06669 0.07866 0.02150 26 4YY 0.00002 -0.00002 -0.06707 0.03558 0.00984 27 4ZZ -0.00002 -0.00002 -0.00220 -0.03881 -0.01064 28 4XY 0.00000 -0.00013 -0.04952 0.02996 0.00825 29 4XZ -0.02246 -0.04361 0.00007 -0.00861 0.03132 30 4YZ -0.01614 0.05992 -0.00005 0.00104 -0.00359 31 3 C 1S 0.00000 0.00002 -0.01722 -0.07501 -0.02056 32 2S -0.00001 -0.00009 -0.38912 0.11282 0.03156 33 2PX 0.00000 -0.00031 -0.00662 -0.25570 -0.06988 34 2PY 0.00025 0.00001 0.00000 0.00000 -0.00001 35 2PZ 0.00000 -0.63936 0.00092 -0.22957 0.83611 36 3S 0.00001 0.00001 0.79252 0.02248 0.00484 37 3PX 0.00000 0.00090 -0.79739 0.69305 0.19007 38 3PY -0.00043 -0.00004 0.00000 -0.00001 0.00003 39 3PZ 0.00000 1.83963 -0.00212 0.46205 -1.68185 40 4XX 0.00000 0.00013 0.07007 -0.07927 -0.02166 41 4YY 0.00000 -0.00009 -0.11449 0.08683 0.02395 42 4ZZ 0.00000 -0.00004 -0.04809 -0.06888 -0.01899 43 4XY -0.00002 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.10449 0.00004 -0.04948 0.18052 45 4YZ -0.00295 0.00000 0.00000 0.00000 0.00000 46 4 H 1S 0.00000 0.36208 -0.18813 -0.74244 0.46557 47 2S 0.00000 0.57122 -0.44507 0.99943 -1.38113 48 5 H 1S 0.00000 -0.36162 -0.18864 -0.40114 -0.77919 49 2S 0.00000 -0.57142 -0.44191 0.15372 1.69872 50 6 O 1S 0.00000 -0.00001 -0.00067 0.00906 0.00249 51 2S -0.00003 0.00020 -0.05822 -0.29485 -0.08088 52 2PX -0.00001 -0.00005 0.18551 0.28622 0.07829 53 2PY 0.00008 0.00019 0.14032 -0.15185 -0.04172 54 2PZ -0.06949 -0.24435 0.00023 0.03088 -0.11353 55 3S 0.00019 -0.00027 -0.10103 0.40561 0.11159 56 3PX -0.00001 -0.00005 -0.15857 -0.22180 -0.06052 57 3PY -0.00005 -0.00003 0.11039 0.24287 0.06654 58 3PZ -0.11507 -0.04411 0.00003 -0.07203 0.26306 59 4XX 0.00002 0.00000 -0.09747 -0.03422 -0.00932 60 4YY 0.00000 0.00010 0.01510 -0.14132 -0.03880 61 4ZZ -0.00003 0.00008 0.02013 -0.09526 -0.02614 62 4XY 0.00001 -0.00003 -0.03588 -0.00080 -0.00022 63 4XZ -0.03073 0.00120 -0.00005 0.01314 -0.04791 64 4YZ 0.03360 -0.02961 0.00001 0.01383 -0.05052 65 7 O 1S 0.00000 -0.00001 -0.00067 0.00906 0.00249 66 2S 0.00004 0.00023 -0.05822 -0.29485 -0.08087 67 2PX 0.00002 -0.00005 0.18551 0.28622 0.07830 68 2PY 0.00009 -0.00019 -0.14032 0.15185 0.04172 69 2PZ 0.06949 -0.24435 0.00025 0.03088 -0.11353 70 3S -0.00025 -0.00032 -0.10103 0.40564 0.11145 71 3PX -0.00001 -0.00003 -0.15857 -0.22180 -0.06056 72 3PY -0.00007 0.00001 -0.11039 -0.24286 -0.06660 73 3PZ 0.11507 -0.04412 0.00002 -0.07204 0.26306 74 4XX -0.00003 0.00002 -0.09747 -0.03422 -0.00932 75 4YY 0.00000 0.00010 0.01510 -0.14131 -0.03880 76 4ZZ 0.00003 0.00008 0.02013 -0.09526 -0.02613 77 4XY 0.00001 0.00003 0.03588 0.00080 0.00021 78 4XZ 0.03073 0.00120 -0.00006 0.01314 -0.04791 79 4YZ 0.03360 0.02961 -0.00001 -0.01383 0.05052 80 8 H 1S -0.00009 0.00049 0.36610 0.06657 0.01798 81 2S 0.00008 -0.00014 0.51699 -0.13826 -0.03811 82 9 H 1S 0.00009 0.00056 0.36610 0.06657 0.01794 83 2S -0.00006 -0.00012 0.51699 -0.13835 -0.03772 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 0.00614 0.01541 0.01285 0.00002 -0.01372 2 2S -0.03243 -0.78809 0.17325 0.00000 -0.33063 3 2PX -0.53892 -0.39212 -0.13474 -0.00016 0.03545 4 2PY -0.66385 -0.39682 -0.01231 0.00015 0.01366 5 2PZ -0.00005 -0.00006 -0.00004 -0.06550 -0.00003 6 3S -2.13381 1.86650 -0.21200 0.00243 -0.60033 7 3PX 2.65197 0.91035 0.23507 -0.00148 1.55428 8 3PY 3.00662 1.05072 -0.02903 -0.00189 1.12391 9 3PZ 0.00033 0.00018 0.00001 0.44937 0.00079 10 4XX 0.01583 -0.00212 0.08229 0.00022 -0.15944 11 4YY -0.14628 -0.03669 0.01262 0.00006 -0.02600 12 4ZZ 0.01289 -0.06825 -0.03668 -0.00009 0.04557 13 4XY 0.02385 0.12377 0.00526 0.00001 -0.05360 14 4XZ -0.00001 0.00004 0.00000 -0.00193 -0.00003 15 4YZ 0.00001 0.00003 -0.00001 0.01331 0.00001 16 2 C 1S -0.00614 0.01541 0.01285 -0.00002 0.01372 17 2S 0.03243 -0.78809 0.17325 -0.00002 0.33063 18 2PX 0.53892 -0.39212 -0.13474 0.00017 -0.03545 19 2PY -0.66385 0.39683 0.01231 0.00015 0.01366 20 2PZ 0.00004 -0.00007 -0.00005 0.06551 0.00001 21 3S 2.13382 1.86650 -0.21200 -0.00242 0.60032 22 3PX -2.65193 0.91034 0.23508 0.00146 -1.55426 23 3PY 3.00665 -1.05074 0.02902 -0.00187 1.12393 24 3PZ -0.00042 0.00020 0.00003 -0.44937 -0.00081 25 4XX -0.01583 -0.00212 0.08229 -0.00022 0.15944 26 4YY 0.14628 -0.03668 0.01262 -0.00006 0.02600 27 4ZZ -0.01289 -0.06825 -0.03668 0.00009 -0.04557 28 4XY 0.02385 -0.12377 -0.00526 0.00000 -0.05360 29 4XZ 0.00000 0.00004 0.00000 0.00193 0.00003 30 4YZ 0.00000 -0.00003 0.00001 0.01331 0.00001 31 3 C 1S 0.00000 -0.01365 -0.00193 0.00000 0.00000 32 2S 0.00000 -0.03290 -1.19898 0.00000 0.00000 33 2PX 0.00000 0.01964 0.53104 -0.00001 0.00000 34 2PY -0.04426 0.00000 0.00000 0.00045 -0.27283 35 2PZ -0.00006 0.00028 -0.00010 0.00000 0.00000 36 3S 0.00000 -0.04519 3.14311 -0.00002 0.00000 37 3PX 0.00000 -0.16822 -0.41374 -0.00001 0.00001 38 3PY 0.12112 0.00000 0.00000 -0.00138 0.96463 39 3PZ 0.00008 -0.00044 -0.00001 0.00000 -0.00002 40 4XX 0.00000 0.04255 -0.03994 0.00000 0.00000 41 4YY 0.00000 -0.04167 -0.07269 0.00000 0.00000 42 4ZZ 0.00000 -0.04074 0.01994 0.00000 0.00000 43 4XY -0.02379 0.00000 0.00000 0.00004 -0.03179 44 4XZ -0.00002 -0.00001 0.00008 0.00000 0.00000 45 4YZ -0.00002 0.00000 0.00000 -0.11463 -0.00018 46 4 H 1S -0.00006 -0.05548 0.40439 -0.00001 -0.00001 47 2S 0.00011 -0.00556 -1.21404 0.00000 -0.00001 48 5 H 1S 0.00007 -0.05565 0.40412 0.00000 0.00001 49 2S -0.00011 -0.00478 -1.21350 0.00000 0.00001 50 6 O 1S -0.00651 -0.01177 0.00282 0.00001 -0.00708 51 2S -0.07903 -0.06180 -0.24490 -0.00070 0.39213 52 2PX -0.03423 0.02958 0.09360 0.00045 -0.22472 53 2PY 0.03162 0.05935 -0.30400 -0.00043 0.25735 54 2PZ 0.00003 0.00007 -0.00011 0.66392 0.00090 55 3S 0.81545 0.25236 0.17036 0.00099 -0.44543 56 3PX 0.19558 -0.05064 0.03639 -0.00115 0.70259 57 3PY -0.29545 -0.33131 0.51048 0.00091 -0.58448 58 3PZ 0.00003 -0.00002 0.00007 -0.86072 -0.00115 59 4XX -0.02017 -0.06865 -0.10027 -0.00027 0.17399 60 4YY 0.02655 0.03796 -0.07853 -0.00016 0.05127 61 4ZZ -0.04973 -0.03085 -0.08222 -0.00025 0.12986 62 4XY -0.06646 -0.02402 -0.06202 -0.00001 0.04040 63 4XZ 0.00002 -0.00003 0.00002 0.05569 0.00008 64 4YZ -0.00001 -0.00001 -0.00001 -0.00774 0.00002 65 7 O 1S 0.00651 -0.01177 0.00282 -0.00001 0.00708 66 2S 0.07903 -0.06180 -0.24490 0.00069 -0.39213 67 2PX 0.03423 0.02958 0.09360 -0.00045 0.22473 68 2PY 0.03161 -0.05935 0.30400 -0.00042 0.25735 69 2PZ 0.00000 0.00008 -0.00011 -0.66393 -0.00088 70 3S -0.81545 0.25236 0.17036 -0.00097 0.44544 71 3PX -0.19558 -0.05064 0.03638 0.00113 -0.70259 72 3PY -0.29544 0.33131 -0.51048 0.00090 -0.58447 73 3PZ -0.00009 -0.00003 0.00007 0.86072 0.00112 74 4XX 0.02017 -0.06865 -0.10027 0.00027 -0.17399 75 4YY -0.02654 0.03796 -0.07854 0.00016 -0.05127 76 4ZZ 0.04974 -0.03085 -0.08222 0.00024 -0.12986 77 4XY -0.06646 0.02402 0.06203 -0.00001 0.04040 78 4XZ -0.00001 -0.00003 0.00002 -0.05569 -0.00008 79 4YZ -0.00002 0.00001 0.00001 -0.00774 0.00003 80 8 H 1S 0.22557 0.40123 0.03956 0.00047 -0.52583 81 2S -2.23712 -1.76299 -0.12474 0.00055 -0.65020 82 9 H 1S -0.22557 0.40124 0.03956 -0.00047 0.52583 83 2S 2.23711 -1.76300 -0.12475 -0.00054 0.65020 46 47 48 49 50 V V V V V Eigenvalues -- 1.03209 1.05835 1.06479 1.13706 1.21242 1 1 C 1S -0.02394 0.00835 0.00001 0.00643 0.01120 2 2S -1.39900 0.10398 0.00025 -0.03899 0.24241 3 2PX -0.20311 -0.16628 -0.00023 -0.07339 0.11970 4 2PY 0.27133 0.15949 0.00020 -0.10835 -0.11108 5 2PZ -0.00004 0.00000 0.01093 0.00001 0.00002 6 3S 6.01625 -0.92508 -0.00077 0.84117 -0.96564 7 3PX -0.29609 2.34507 0.00147 -0.02392 0.85055 8 3PY -2.49101 0.39549 -0.00066 0.72813 0.18333 9 3PZ -0.00020 0.00019 0.13261 0.00004 0.00016 10 4XX -0.09228 -0.00732 0.00002 -0.03281 -0.04208 11 4YY 0.04364 -0.00398 0.00003 0.00247 0.08506 12 4ZZ -0.06060 0.00306 -0.00003 0.03489 -0.08396 13 4XY -0.01298 -0.04976 0.00006 -0.12574 0.07679 14 4XZ -0.00002 -0.00003 0.07658 0.00006 -0.00005 15 4YZ 0.00000 0.00006 -0.11946 -0.00020 -0.00007 16 2 C 1S 0.02394 -0.00835 0.00001 0.00643 0.01120 17 2S 1.39900 -0.10398 0.00047 -0.03899 0.24241 18 2PX 0.20311 0.16629 0.00000 -0.07339 0.11970 19 2PY 0.27133 0.15948 0.00004 0.10835 0.11108 20 2PZ 0.00004 -0.00002 0.01093 0.00001 0.00002 21 3S -6.01625 0.92508 -0.00127 0.84116 -0.96564 22 3PX 0.29606 -2.34507 -0.00107 -0.02393 0.85055 23 3PY -2.49101 0.39551 0.00047 -0.72813 -0.18335 24 3PZ 0.00026 -0.00036 0.13261 0.00000 0.00018 25 4XX 0.09228 0.00732 0.00004 -0.03281 -0.04208 26 4YY -0.04364 0.00398 0.00003 0.00247 0.08506 27 4ZZ 0.06060 -0.00306 -0.00002 0.03489 -0.08396 28 4XY -0.01299 -0.04976 -0.00012 0.12574 -0.07679 29 4XZ 0.00001 -0.00007 0.07658 0.00005 -0.00007 30 4YZ -0.00002 -0.00008 0.11946 0.00020 0.00006 31 3 C 1S 0.00000 0.00000 0.00005 -0.05310 -0.08609 32 2S 0.00000 0.00000 0.00095 -0.87962 -1.36262 33 2PX 0.00000 0.00000 0.00001 0.10015 -0.14912 34 2PY 0.08572 0.10396 0.00007 0.00000 0.00000 35 2PZ 0.00001 0.00009 -0.14517 -0.00011 -0.00014 36 3S 0.00000 0.00000 -0.00115 1.52113 3.63068 37 3PX 0.00000 0.00000 0.00083 -0.17524 0.07975 38 3PY -0.58309 0.19812 0.00000 0.00000 0.00000 39 3PZ -0.00009 -0.00067 1.12568 0.00137 0.00068 40 4XX 0.00000 0.00000 0.00027 -0.33787 0.02669 41 4YY 0.00000 0.00000 0.00021 -0.00900 -0.05104 42 4ZZ 0.00000 0.00000 -0.00020 0.12138 -0.10061 43 4XY 0.00408 0.12269 0.00006 0.00000 0.00000 44 4XZ -0.00002 -0.00008 0.14570 0.00039 -0.00007 45 4YZ 0.00014 -0.00009 0.00000 0.00000 0.00001 46 4 H 1S -0.00002 -0.00013 0.21356 0.00441 -0.39343 47 2S -0.00001 -0.00016 0.25424 -0.50083 -0.55162 48 5 H 1S 0.00002 0.00013 -0.21353 0.00379 -0.39362 49 2S 0.00001 0.00016 -0.25318 -0.50132 -0.55226 50 6 O 1S -0.00566 -0.01043 -0.00001 0.02266 -0.02061 51 2S -0.24734 -0.18878 -0.00049 0.37395 -0.34429 52 2PX 0.11970 -0.05572 -0.00027 0.28754 -0.38280 53 2PY -0.02927 -0.44089 -0.00065 0.33203 0.15538 54 2PZ -0.00032 -0.00055 0.58608 0.00049 0.00004 55 3S 0.12240 1.21735 0.00173 -1.19687 0.71888 56 3PX -0.49664 0.52896 0.00074 -0.63159 1.26078 57 3PY 0.19810 0.55820 0.00102 -0.52562 -0.24427 58 3PZ 0.00042 0.00093 -0.97745 -0.00098 -0.00013 59 4XX -0.13553 -0.01654 -0.00013 0.22572 -0.13409 60 4YY -0.12325 0.00039 -0.00007 -0.05798 -0.13259 61 4ZZ 0.01566 -0.17089 -0.00029 0.20089 -0.00696 62 4XY 0.04489 -0.00622 -0.00001 0.02895 -0.00966 63 4XZ -0.00006 0.00007 -0.08480 -0.00011 -0.00001 64 4YZ 0.00000 0.00008 -0.09786 -0.00011 0.00004 65 7 O 1S 0.00566 0.01043 0.00000 0.02266 -0.02061 66 2S 0.24734 0.18877 -0.00021 0.37394 -0.34429 67 2PX -0.11970 0.05572 -0.00027 0.28754 -0.38280 68 2PY -0.02927 -0.44089 0.00015 -0.33203 -0.15538 69 2PZ 0.00016 -0.00010 0.58607 0.00048 0.00003 70 3S -0.12240 -1.21735 0.00030 -1.19687 0.71888 71 3PX 0.49664 -0.52895 0.00034 -0.63159 1.26078 72 3PY 0.19810 0.55820 -0.00034 0.52562 0.24425 73 3PZ -0.00018 0.00014 -0.97745 -0.00097 -0.00011 74 4XX 0.13553 0.01654 -0.00008 0.22572 -0.13409 75 4YY 0.12325 -0.00039 -0.00004 -0.05798 -0.13259 76 4ZZ -0.01566 0.17089 -0.00010 0.20089 -0.00696 77 4XY 0.04489 -0.00622 0.00001 -0.02895 0.00966 78 4XZ 0.00008 0.00003 -0.08480 -0.00011 0.00001 79 4YZ -0.00002 -0.00003 0.09786 0.00010 -0.00005 80 8 H 1S 0.11236 -0.56906 -0.00017 -0.10967 -0.17866 81 2S -0.22075 -0.56687 -0.00015 -0.28241 -0.19471 82 9 H 1S -0.11236 0.56906 0.00045 -0.10967 -0.17866 83 2S 0.22075 0.56687 0.00052 -0.28241 -0.19471 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 0.00008 0.00000 0.00001 0.00013 2 2S 0.06294 0.00039 -0.00004 0.00026 -0.15919 3 2PX -0.06655 -0.00031 0.00009 0.00005 -0.05439 4 2PY 0.07867 0.00036 0.00001 -0.00016 0.11455 5 2PZ -0.00014 0.04374 0.02823 0.18968 0.00019 6 3S -0.43495 -0.00254 -0.00037 0.00059 -0.72204 7 3PX -0.22753 -0.00052 0.00007 0.00061 -0.39261 8 3PY 1.76225 0.00697 -0.00028 0.00116 -1.10341 9 3PZ -0.00116 0.21521 -0.07221 -0.04645 -0.00008 10 4XX 0.10608 0.00033 -0.00018 0.00011 -0.19964 11 4YY -0.02432 -0.00012 -0.00001 0.00002 0.03597 12 4ZZ -0.02078 -0.00001 0.00018 -0.00007 0.10120 13 4XY -0.09203 -0.00027 0.00010 -0.00001 -0.09755 14 4XZ -0.00056 0.19746 0.41843 0.26496 0.00014 15 4YZ 0.00014 -0.05015 -0.18603 0.55724 0.00068 16 2 C 1S -0.01912 -0.00008 0.00000 0.00001 0.00013 17 2S -0.06294 -0.00041 -0.00004 0.00032 -0.15918 18 2PX 0.06656 0.00031 0.00010 0.00006 -0.05439 19 2PY 0.07867 0.00035 -0.00003 0.00016 -0.11455 20 2PZ 0.00013 -0.04374 0.02823 0.18968 0.00020 21 3S 0.43495 0.00265 -0.00043 0.00010 -0.72204 22 3PX 0.22755 0.00047 0.00003 0.00086 -0.39260 23 3PY 1.76224 0.00694 0.00025 -0.00129 1.10342 24 3PZ 0.00113 -0.21521 -0.07221 -0.04645 -0.00011 25 4XX -0.10608 -0.00031 -0.00020 0.00010 -0.19964 26 4YY 0.02432 0.00011 0.00000 -0.00002 0.03597 27 4ZZ 0.02078 -0.00001 0.00018 -0.00003 0.10120 28 4XY -0.09203 -0.00026 -0.00009 0.00002 0.09755 29 4XZ 0.00056 -0.19746 0.41843 0.26495 0.00015 30 4YZ 0.00016 -0.05015 0.18603 -0.55725 -0.00068 31 3 C 1S 0.00000 0.00000 0.00001 0.00003 -0.02562 32 2S 0.00000 0.00005 0.00001 0.00048 -0.34301 33 2PX 0.00000 -0.00001 -0.00007 -0.00044 0.31220 34 2PY -0.19499 -0.00065 0.00002 0.00000 0.00000 35 2PZ 0.00000 0.00000 -0.03943 -0.13822 -0.00017 36 3S 0.00000 -0.00017 -0.00047 -0.00402 2.80160 37 3PX -0.00001 -0.00001 0.00012 -0.00026 0.20080 38 3PY -1.20854 -0.00407 0.00009 -0.00002 0.00000 39 3PZ -0.00007 0.00000 -0.07005 0.78258 -0.00017 40 4XX 0.00000 0.00002 -0.00031 0.00010 -0.31127 41 4YY 0.00000 -0.00002 0.00016 -0.00034 0.37547 42 4ZZ 0.00000 0.00001 0.00012 0.00016 -0.02074 43 4XY -0.19031 -0.00046 0.00001 0.00000 0.00000 44 4XZ -0.00001 0.00000 -0.14191 0.03635 0.00008 45 4YZ -0.00194 0.58377 0.00000 0.00000 0.00003 46 4 H 1S -0.00001 0.00001 -0.01951 0.08857 -0.14142 47 2S -0.00002 0.00003 0.09406 0.34315 -0.38760 48 5 H 1S 0.00001 0.00001 0.01977 -0.08814 -0.14140 49 2S 0.00002 0.00002 -0.09387 -0.34223 -0.38768 50 6 O 1S 0.00615 0.00003 -0.00002 -0.00008 0.04127 51 2S 0.27349 0.00116 -0.00022 -0.00093 0.41288 52 2PX 0.55746 0.00186 -0.00004 0.00020 -0.18276 53 2PY 0.05844 0.00014 -0.00002 0.00031 -0.22414 54 2PZ -0.00051 0.10619 -0.09612 0.08485 -0.00001 55 3S -0.47094 -0.00196 0.00062 0.00300 -1.44283 56 3PX -1.73995 -0.00605 0.00025 -0.00095 0.86826 57 3PY -0.41009 -0.00137 0.00000 -0.00156 1.01819 58 3PZ 0.00121 -0.25318 0.32021 -0.25466 -0.00014 59 4XX 0.19482 0.00076 0.00003 -0.00044 0.28168 60 4YY 0.00054 0.00004 -0.00006 -0.00018 -0.06763 61 4ZZ -0.00249 0.00002 -0.00017 -0.00018 0.16275 62 4XY -0.08236 -0.00048 -0.00002 -0.00023 0.24218 63 4XZ 0.00114 -0.35086 -0.31037 0.00014 0.00001 64 4YZ 0.00076 -0.21200 0.24069 0.05980 0.00001 65 7 O 1S -0.00615 -0.00003 -0.00002 -0.00009 0.04127 66 2S -0.27349 -0.00115 -0.00033 -0.00104 0.41287 67 2PX -0.55746 -0.00183 -0.00002 0.00018 -0.18276 68 2PY 0.05845 0.00014 0.00000 -0.00033 0.22414 69 2PZ 0.00048 -0.10619 -0.09612 0.08485 -0.00002 70 3S 0.47094 0.00195 0.00089 0.00338 -1.44283 71 3PX 1.73995 0.00593 0.00015 -0.00082 0.86825 72 3PY -0.41011 -0.00135 0.00010 0.00162 -1.01819 73 3PZ -0.00112 0.25318 0.32021 -0.25466 -0.00010 74 4XX -0.19482 -0.00077 0.00002 -0.00050 0.28168 75 4YY -0.00054 -0.00001 -0.00011 -0.00021 -0.06763 76 4ZZ 0.00249 -0.00003 -0.00019 -0.00019 0.16275 77 4XY -0.08236 -0.00047 0.00003 0.00025 -0.24218 78 4XZ -0.00115 0.35086 -0.31037 0.00014 0.00001 79 4YZ 0.00075 -0.21200 -0.24069 -0.05979 -0.00007 80 8 H 1S -0.30623 -0.00117 0.00005 -0.00055 0.53566 81 2S -0.39099 -0.00159 0.00012 -0.00049 0.43867 82 9 H 1S 0.30623 0.00116 0.00006 -0.00057 0.53566 83 2S 0.39098 0.00158 0.00013 -0.00054 0.43867 56 57 58 59 60 V V V V V Eigenvalues -- 1.57588 1.69489 1.70470 1.89267 1.90806 1 1 C 1S -0.00001 0.03366 -0.00618 0.01187 0.01363 2 2S -0.00020 0.60706 -0.01181 0.27214 0.14388 3 2PX 0.00003 0.01135 -0.06886 0.09717 -0.07548 4 2PY -0.00004 -0.06337 0.05518 -0.02214 0.26677 5 2PZ 0.11254 0.00002 0.00010 0.00003 -0.00002 6 3S 0.00153 -5.18022 0.59049 -0.28298 -2.11346 7 3PX -0.00086 2.91857 -0.16723 0.35005 1.09134 8 3PY -0.00141 2.55965 0.23211 0.14103 1.55441 9 3PZ -0.13229 0.00040 -0.00018 0.00002 0.00002 10 4XX -0.00019 -0.02063 0.13902 -0.10340 0.05901 11 4YY 0.00002 -0.01728 0.03911 -0.06779 -0.07114 12 4ZZ 0.00016 -0.05521 -0.21919 0.22949 0.00538 13 4XY 0.00001 -0.08429 -0.02549 0.57812 0.20143 14 4XZ 0.38995 0.00005 0.00033 0.00002 0.00009 15 4YZ 0.02665 0.00006 0.00021 0.00022 0.00019 16 2 C 1S 0.00001 -0.03366 -0.00618 0.01187 -0.01363 17 2S 0.00018 -0.60706 -0.01178 0.27214 -0.14390 18 2PX -0.00004 -0.01136 -0.06886 0.09717 0.07548 19 2PY -0.00005 -0.06337 -0.05518 0.02215 0.26677 20 2PZ -0.11254 -0.00001 0.00010 0.00002 0.00002 21 3S -0.00156 5.18025 0.59027 -0.28290 2.11347 22 3PX 0.00078 -2.91855 -0.16711 0.35001 -1.09134 23 3PY -0.00129 2.55967 -0.23222 -0.14098 1.55443 24 3PZ 0.13229 -0.00053 -0.00019 0.00004 -0.00008 25 4XX 0.00019 0.02063 0.13902 -0.10341 -0.05900 26 4YY -0.00002 0.01728 0.03911 -0.06778 0.07113 27 4ZZ -0.00017 0.05520 -0.21919 0.22949 -0.00540 28 4XY 0.00004 -0.08429 0.02549 -0.57811 0.20145 29 4XZ -0.38995 0.00000 0.00035 0.00001 -0.00007 30 4YZ 0.02666 0.00003 -0.00021 -0.00020 0.00016 31 3 C 1S 0.00000 0.00000 -0.06190 -0.02751 0.00000 32 2S 0.00000 -0.00002 -0.87545 -0.34056 0.00001 33 2PX 0.00002 0.00000 0.03869 0.03307 0.00000 34 2PY 0.00008 -0.31483 0.00001 0.00000 -0.11651 35 2PZ 0.00000 0.00001 -0.00006 -0.00018 0.00000 36 3S 0.00009 0.00007 3.52145 1.34357 -0.00005 37 3PX 0.00000 0.00002 1.09621 0.18317 -0.00001 38 3PY -0.00009 -0.64052 0.00001 0.00000 0.20956 39 3PZ 0.00000 -0.00006 -0.00022 -0.00176 -0.00001 40 4XX -0.00001 0.00000 0.24545 -0.29446 0.00000 41 4YY 0.00002 0.00000 0.07437 0.21066 0.00000 42 4ZZ -0.00001 -0.00001 -0.30734 0.08135 0.00000 43 4XY -0.00018 -0.11251 0.00000 0.00001 0.34721 44 4XZ 0.00000 -0.00001 -0.00012 0.00072 0.00000 45 4YZ -0.24154 0.00034 0.00000 0.00001 0.00007 46 4 H 1S -0.00001 -0.00001 -0.18753 -0.11120 0.00001 47 2S -0.00001 -0.00003 -0.26534 -0.14449 0.00000 48 5 H 1S 0.00000 0.00000 -0.18747 -0.10975 0.00000 49 2S -0.00001 0.00002 -0.26554 -0.14359 0.00001 50 6 O 1S 0.00000 -0.07906 0.06548 -0.01526 0.00715 51 2S -0.00004 -1.19239 0.87815 0.30096 -0.29932 52 2PX -0.00012 0.00586 -0.01092 0.18009 0.14142 53 2PY -0.00007 0.15995 -0.02596 -0.09191 0.31109 54 2PZ 0.03271 -0.00005 0.00001 -0.00017 0.00001 55 3S -0.00022 4.09307 -2.99463 -0.35387 0.72124 56 3PX 0.00017 0.45578 0.02501 0.25636 -0.00233 57 3PY 0.00026 -1.06175 0.83636 0.17798 -0.58906 58 3PZ 0.11683 0.00036 -0.00022 0.00057 0.00000 59 4XX 0.00013 -0.28495 0.35291 -0.05588 -0.44773 60 4YY 0.00001 -0.59207 0.46575 0.14012 0.41843 61 4ZZ -0.00014 0.02144 -0.21597 0.00968 -0.03942 62 4XY 0.00002 0.04613 -0.05729 0.06322 -0.20779 63 4XZ -0.23396 -0.00004 0.00001 -0.00039 0.00009 64 4YZ 0.43399 0.00019 -0.00006 -0.00070 0.00023 65 7 O 1S 0.00000 0.07907 0.06548 -0.01526 -0.00715 66 2S 0.00009 1.19243 0.87810 0.30097 0.29929 67 2PX 0.00010 -0.00586 -0.01092 0.18008 -0.14142 68 2PY -0.00005 0.15995 0.02595 0.09191 0.31109 69 2PZ -0.03271 0.00005 0.00001 -0.00017 0.00000 70 3S 0.00004 -4.09320 -2.99446 -0.35390 -0.72120 71 3PX -0.00012 -0.45579 0.02502 0.25636 0.00231 72 3PY 0.00015 -1.06178 -0.83632 -0.17800 -0.58905 73 3PZ -0.11683 -0.00037 -0.00023 0.00058 -0.00001 74 4XX -0.00011 0.28496 0.35290 -0.05586 0.44773 75 4YY -0.00001 0.59209 0.46572 0.14011 -0.41843 76 4ZZ 0.00017 -0.02145 -0.21597 0.00968 0.03942 77 4XY -0.00001 0.04614 0.05728 -0.06323 -0.20780 78 4XZ 0.23397 0.00001 0.00001 -0.00037 -0.00007 79 4YZ 0.43399 0.00017 0.00008 0.00073 0.00021 80 8 H 1S 0.00028 -0.24307 -0.13474 -0.40350 -0.37443 81 2S 0.00050 -1.04172 -0.09940 0.01695 -0.48946 82 9 H 1S -0.00021 0.24307 -0.13475 -0.40348 0.37444 83 2S -0.00045 1.04171 -0.09944 0.01696 0.48946 61 62 63 64 65 V V V V V Eigenvalues -- 1.93533 1.97312 1.98175 2.04103 2.18563 1 1 C 1S 0.01490 -0.00002 0.00822 0.00999 0.05039 2 2S 0.32544 -0.00033 -0.12433 0.15406 0.44073 3 2PX -0.30116 0.00062 0.07320 -0.03448 -0.09046 4 2PY 0.02807 0.00025 0.21056 -0.21438 -0.28623 5 2PZ 0.00001 0.02019 -0.00004 0.00003 0.00027 6 3S -0.07024 -0.00009 -0.73381 -0.06329 -0.59971 7 3PX 0.28934 0.00010 0.43232 -0.10800 0.51659 8 3PY 0.14114 -0.00016 0.45023 0.19623 0.44792 9 3PZ -0.00001 0.03770 0.00005 0.00000 0.00043 10 4XX -0.40121 0.00022 0.14354 0.40377 0.01980 11 4YY 0.09330 0.00027 -0.15566 -0.45217 -0.38107 12 4ZZ 0.30664 -0.00064 -0.04530 0.16648 0.53865 13 4XY -0.14378 0.00114 0.13938 -0.10127 -0.09130 14 4XZ -0.00015 -0.15904 -0.00006 -0.00006 -0.00162 15 4YZ -0.00004 -0.00355 0.00028 -0.00001 0.00084 16 2 C 1S 0.01490 -0.00003 -0.00822 0.00999 0.05039 17 2S 0.32544 -0.00026 0.12433 0.15405 0.44072 18 2PX -0.30116 0.00058 -0.07320 -0.03448 -0.09046 19 2PY -0.02806 -0.00017 0.21056 0.21437 0.28623 20 2PZ 0.00001 0.02019 0.00002 0.00003 0.00029 21 3S -0.07019 0.00011 0.73381 -0.06328 -0.59969 22 3PX 0.28931 -0.00003 -0.43233 -0.10801 0.51657 23 3PY -0.14110 0.00029 0.45024 -0.19622 -0.44791 24 3PZ -0.00002 0.03770 -0.00009 0.00001 0.00052 25 4XX -0.40121 0.00016 -0.14353 0.40377 0.01981 26 4YY 0.09330 0.00034 0.15566 -0.45218 -0.38107 27 4ZZ 0.30664 -0.00062 0.04530 0.16648 0.53864 28 4XY 0.14379 -0.00109 0.13938 0.10126 0.09130 29 4XZ -0.00015 -0.15904 0.00014 -0.00005 -0.00164 30 4YZ 0.00005 0.00355 0.00027 0.00004 -0.00061 31 3 C 1S -0.05398 0.00011 0.00000 -0.04201 -0.03179 32 2S -0.35368 0.00023 0.00000 0.06667 -0.57974 33 2PX 0.04080 -0.00022 0.00000 0.22920 -0.03696 34 2PY 0.00000 0.00007 0.33523 0.00000 0.00000 35 2PZ 0.00017 0.13904 -0.00003 0.00012 -0.00002 36 3S 1.83424 -0.00339 -0.00001 1.42030 1.36849 37 3PX 0.48944 0.00006 -0.00001 -0.17475 0.91176 38 3PY 0.00000 -0.00006 -0.16674 0.00000 0.00000 39 3PZ 0.00277 1.36267 -0.00028 0.00141 -0.00027 40 4XX 0.39958 -0.00117 -0.00001 -0.34633 0.38313 41 4YY -0.54032 0.00133 0.00001 -0.10741 0.37779 42 4ZZ 0.17725 -0.00032 0.00000 0.50434 -0.74358 43 4XY 0.00000 -0.00014 -0.67725 0.00001 0.00000 44 4XZ -0.00108 -0.56357 0.00011 -0.00048 -0.00223 45 4YZ -0.00001 0.00000 0.00037 0.00002 0.00014 46 4 H 1S -0.33758 0.64823 -0.00013 -0.36210 0.21088 47 2S -0.09126 0.31236 -0.00006 -0.14907 -0.06479 48 5 H 1S -0.34007 -0.64649 0.00013 -0.36376 0.20945 49 2S -0.09275 -0.31200 0.00006 -0.14949 -0.06429 50 6 O 1S 0.00900 -0.00006 -0.02420 0.02083 0.02228 51 2S 0.52239 -0.00079 0.08338 0.30162 -0.16846 52 2PX 0.06369 0.00047 -0.21664 -0.27469 0.04885 53 2PY -0.14233 0.00017 -0.13892 -0.07471 0.13028 54 2PZ 0.00042 0.18571 0.00004 0.00021 0.00009 55 3S -1.15670 0.00256 0.31411 -0.90141 -0.05291 56 3PX -0.05302 -0.00037 0.37451 0.43815 0.27597 57 3PY 0.38903 -0.00089 -0.01001 0.37278 0.01611 58 3PZ -0.00113 -0.55111 0.00001 -0.00069 -0.00052 59 4XX -0.12052 0.00021 -0.19997 -0.00220 0.03936 60 4YY 0.17584 -0.00010 0.01766 0.08337 0.00211 61 4ZZ 0.22248 -0.00064 0.16522 0.06256 0.00003 62 4XY -0.10174 0.00055 -0.36048 -0.18545 0.01341 63 4XZ 0.00044 0.20861 0.00011 0.00033 -0.00227 64 4YZ 0.00094 0.49182 0.00012 0.00056 -0.00026 65 7 O 1S 0.00900 -0.00005 0.02420 0.02083 0.02228 66 2S 0.52239 -0.00082 -0.08338 0.30162 -0.16846 67 2PX 0.06369 0.00056 0.21663 -0.27470 0.04885 68 2PY 0.14234 -0.00024 -0.13893 0.07472 -0.13028 69 2PZ 0.00042 0.18571 -0.00011 0.00021 0.00007 70 3S -1.15672 0.00243 -0.31411 -0.90141 -0.05292 71 3PX -0.05303 -0.00051 -0.37451 0.43815 0.27596 72 3PY -0.38905 0.00090 -0.01001 -0.37278 -0.01611 73 3PZ -0.00114 -0.55111 0.00021 -0.00068 -0.00046 74 4XX -0.12051 0.00028 0.19996 -0.00219 0.03936 75 4YY 0.17583 -0.00009 -0.01765 0.08336 0.00211 76 4ZZ 0.22248 -0.00071 -0.16522 0.06256 0.00002 77 4XY 0.10174 -0.00069 -0.36048 0.18545 -0.01341 78 4XZ 0.00044 0.20861 -0.00018 0.00031 -0.00237 79 4YZ -0.00094 -0.49182 0.00032 -0.00054 0.00037 80 8 H 1S 0.17091 -0.00099 -0.19712 0.09044 0.15442 81 2S -0.22123 0.00040 -0.14616 -0.03847 -0.28817 82 9 H 1S 0.17092 -0.00092 0.19712 0.09044 0.15442 83 2S -0.22122 0.00044 0.14616 -0.03846 -0.28816 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 0.04450 -0.00029 0.00018 0.00002 0.00003 2 2S 0.57488 -0.00345 0.00127 0.00016 0.00006 3 2PX -0.24108 0.00135 -0.00001 -0.00005 0.00009 4 2PY 0.02770 -0.00039 -0.00116 0.00010 -0.00017 5 2PZ -0.00052 -0.08017 -0.07439 -0.09893 0.04850 6 3S -2.45695 0.01708 -0.00138 -0.00120 -0.00054 7 3PX 1.04124 -0.00753 0.00153 0.00061 0.00048 8 3PY 1.12745 -0.00813 0.00105 0.00060 0.00019 9 3PZ -0.00066 -0.15630 -0.11433 -0.39307 0.09210 10 4XX -0.49353 0.00266 0.00022 -0.00022 -0.00017 11 4YY -0.01318 0.00043 -0.00150 -0.00014 -0.00005 12 4ZZ 0.58787 -0.00348 0.00195 0.00033 0.00027 13 4XY 0.08045 -0.00081 -0.00007 0.00003 -0.00003 14 4XZ -0.00020 -0.00111 0.41627 0.52880 -0.29341 15 4YZ 0.00298 0.55929 -0.18402 0.42262 0.05529 16 2 C 1S -0.04450 0.00027 0.00022 -0.00002 0.00003 17 2S -0.57489 0.00326 0.00182 -0.00013 0.00004 18 2PX 0.24108 -0.00130 -0.00025 0.00003 0.00011 19 2PY 0.02770 -0.00049 0.00114 0.00011 0.00018 20 2PZ 0.00045 0.08018 -0.07439 0.09893 0.04850 21 3S 2.45695 -0.01686 -0.00358 0.00120 -0.00049 22 3PX -1.04123 0.00735 0.00248 -0.00059 0.00047 23 3PY 1.12747 -0.00795 -0.00207 0.00058 -0.00015 24 3PZ 0.00049 0.15631 -0.11433 0.39307 0.09210 25 4XX 0.49353 -0.00269 -0.00029 0.00024 -0.00015 26 4YY 0.01318 -0.00023 -0.00149 0.00016 -0.00003 27 4ZZ -0.58788 0.00325 0.00253 -0.00036 0.00024 28 4XY 0.08044 -0.00084 0.00000 0.00002 0.00002 29 4XZ 0.00064 0.00111 0.41627 -0.52879 -0.29341 30 4YZ 0.00315 0.55929 0.18403 0.42263 -0.05529 31 3 C 1S 0.00000 0.00001 -0.00009 0.00000 0.00000 32 2S 0.00000 0.00012 -0.00222 0.00001 -0.00009 33 2PX 0.00000 -0.00001 -0.00027 0.00000 -0.00014 34 2PY 0.05695 -0.00019 -0.00004 0.00011 0.00001 35 2PZ 0.00001 0.00000 0.00380 0.00000 -0.03560 36 3S -0.00001 -0.00039 0.00445 -0.00002 -0.00019 37 3PX 0.00000 -0.00019 0.00313 -0.00001 -0.00025 38 3PY -0.02609 0.00033 0.00001 0.00012 0.00001 39 3PZ 0.00006 -0.00001 0.16350 0.00000 0.17066 40 4XX 0.00000 -0.00005 0.00157 0.00000 0.00026 41 4YY 0.00000 -0.00010 0.00148 -0.00001 0.00009 42 4ZZ 0.00000 0.00014 -0.00294 0.00001 -0.00032 43 4XY -0.08315 0.00092 0.00004 0.00001 0.00000 44 4XZ 0.00019 0.00000 0.42556 0.00000 0.88094 45 4YZ 0.00406 0.70161 0.00001 -0.37232 0.00000 46 4 H 1S -0.00006 -0.00002 -0.13761 -0.00001 -0.37943 47 2S 0.00005 0.00002 0.12740 0.00000 0.22995 48 5 H 1S 0.00006 -0.00002 0.13919 0.00000 0.37921 49 2S -0.00005 0.00003 -0.12786 0.00000 -0.22993 50 6 O 1S -0.02501 0.00016 0.00007 0.00000 -0.00004 51 2S 0.23942 -0.00084 -0.00104 0.00006 -0.00030 52 2PX 0.22082 -0.00121 0.00011 0.00004 -0.00002 53 2PY -0.16660 0.00083 0.00056 -0.00003 -0.00001 54 2PZ 0.00027 0.03560 -0.02031 -0.08473 0.06170 55 3S 0.39711 -0.00398 0.00056 0.00015 0.00126 56 3PX -0.02753 -0.00038 0.00111 0.00015 0.00043 57 3PY 0.06374 0.00018 -0.00022 0.00009 -0.00044 58 3PZ -0.00095 -0.16242 0.09633 0.34888 -0.28850 59 4XX -0.24182 0.00163 0.00034 -0.00022 0.00012 60 4YY -0.04342 0.00032 -0.00007 -0.00022 0.00021 61 4ZZ 0.30748 -0.00189 -0.00025 0.00043 -0.00052 62 4XY 0.05993 -0.00009 0.00035 -0.00007 -0.00018 63 4XZ 0.00171 0.26857 0.64158 0.21289 -0.16044 64 4YZ 0.00207 0.32977 0.09404 -0.44786 0.52055 65 7 O 1S 0.02501 -0.00018 0.00005 0.00000 -0.00004 66 2S -0.23942 0.00083 -0.00078 -0.00006 -0.00033 67 2PX -0.22083 0.00120 0.00032 -0.00004 -0.00003 68 2PY -0.16660 0.00087 -0.00040 -0.00003 0.00000 69 2PZ -0.00030 -0.03560 -0.02031 0.08473 0.06170 70 3S -0.39710 0.00420 0.00086 -0.00011 0.00132 71 3PX 0.02753 0.00024 0.00106 -0.00015 0.00045 72 3PY 0.06375 0.00026 0.00014 0.00011 0.00047 73 3PZ 0.00105 0.16242 0.09634 -0.34889 -0.28849 74 4XX 0.24182 -0.00163 0.00006 0.00022 0.00015 75 4YY 0.04342 -0.00036 -0.00008 0.00023 0.00022 76 4ZZ -0.30748 0.00188 0.00007 -0.00045 -0.00057 77 4XY 0.05993 -0.00009 -0.00040 -0.00006 0.00018 78 4XZ -0.00107 -0.26858 0.64157 -0.21289 -0.16044 79 4YZ 0.00200 0.32978 -0.09404 -0.44786 -0.52055 80 8 H 1S 0.08392 -0.00017 0.00044 -0.00002 0.00011 81 2S -0.38858 0.00281 -0.00080 -0.00022 -0.00023 82 9 H 1S -0.08392 0.00011 0.00053 0.00002 0.00010 83 2S 0.38858 -0.00271 -0.00116 0.00020 -0.00022 71 72 73 74 75 V V V V V Eigenvalues -- 2.54793 2.55006 2.67393 2.73093 2.73604 1 1 C 1S 0.03763 -0.00001 -0.01221 -0.09725 0.02374 2 2S -0.32223 0.00024 0.03280 0.34981 -0.17822 3 2PX 0.30599 -0.00020 -0.27271 -0.29374 0.34253 4 2PY -0.13620 0.00022 0.37249 -0.46928 -0.19187 5 2PZ 0.00003 -0.03097 -0.00003 -0.00006 0.00013 6 3S -0.53748 -0.00064 0.87618 3.95047 -0.53789 7 3PX 0.42769 0.00008 -0.83894 -1.21574 0.19230 8 3PY 0.05535 0.00048 -0.09928 -1.77290 -0.20035 9 3PZ 0.00011 0.01494 -0.00005 -0.00021 0.00004 10 4XX -0.36280 0.00048 0.49555 -0.08239 -0.12666 11 4YY 0.13978 -0.00029 -0.57907 0.79163 -0.05054 12 4ZZ 0.38342 -0.00032 -0.06981 -0.79720 0.19374 13 4XY -0.05659 0.00004 -0.12653 0.19100 0.34909 14 4XZ -0.00036 -0.40463 0.00009 0.00016 -0.00014 15 4YZ 0.00029 0.58339 -0.00022 -0.00002 0.00011 16 2 C 1S 0.03763 -0.00003 0.01221 0.09725 0.02374 17 2S -0.32222 0.00010 -0.03280 -0.34980 -0.17823 18 2PX 0.30599 -0.00010 0.27272 0.29371 0.34255 19 2PY 0.13619 0.00010 0.37249 -0.46929 0.19183 20 2PZ 0.00007 0.03097 0.00002 0.00009 0.00013 21 3S -0.53748 0.00120 -0.87619 -3.95044 -0.53808 22 3PX 0.42769 -0.00054 0.83894 1.21571 0.19236 23 3PY -0.05536 0.00055 -0.09929 -1.77293 0.20025 24 3PZ 0.00012 -0.01494 0.00007 0.00030 0.00005 25 4XX -0.36280 -0.00009 -0.49555 0.08240 -0.12666 26 4YY 0.13978 0.00015 0.57908 -0.79163 -0.05058 27 4ZZ 0.38342 -0.00009 0.06982 0.79719 0.19378 28 4XY 0.05660 -0.00005 -0.12652 0.19101 -0.34908 29 4XZ 0.00006 0.40463 -0.00011 -0.00019 -0.00020 30 4YZ 0.00034 0.58338 -0.00025 0.00005 -0.00019 31 3 C 1S 0.08066 -0.00004 0.00000 0.00000 -0.00386 32 2S -0.40784 0.00023 0.00000 0.00000 0.16400 33 2PX -0.59559 0.00032 0.00000 0.00000 0.10814 34 2PY 0.00000 -0.00006 0.67952 0.16704 0.00000 35 2PZ 0.00023 0.00000 0.00000 0.00000 -0.00001 36 3S -2.27283 0.00119 0.00000 0.00000 -0.02100 37 3PX -0.83519 0.00045 0.00000 -0.00001 0.20265 38 3PY 0.00000 0.00019 0.69769 -0.10107 -0.00001 39 3PZ 0.00043 0.00000 0.00001 0.00003 -0.00020 40 4XX -0.36543 0.00022 0.00001 -0.00001 0.50294 41 4YY -0.09427 0.00002 -0.00001 0.00002 -0.59082 42 4ZZ 0.63615 -0.00034 0.00000 0.00000 0.08269 43 4XY 0.00000 0.00011 0.85208 0.03453 -0.00001 44 4XZ -0.00002 0.00000 -0.00001 0.00000 -0.00026 45 4YZ -0.00021 -0.37446 -0.00021 -0.00013 0.00000 46 4 H 1S -0.00787 0.00000 0.00001 0.00001 -0.08561 47 2S 0.17990 -0.00009 0.00000 0.00001 0.12094 48 5 H 1S -0.00836 0.00000 -0.00001 0.00000 -0.08568 49 2S 0.18003 -0.00009 0.00000 -0.00002 0.12107 50 6 O 1S -0.06694 0.00005 0.05766 0.01281 -0.04242 51 2S -0.89016 0.00043 0.74705 0.58405 -0.12493 52 2PX 0.01102 0.00001 -0.03708 0.07837 -0.01339 53 2PY 0.06717 0.00000 -0.00535 -0.07460 -0.09715 54 2PZ -0.00001 0.00702 0.00000 0.00001 0.00002 55 3S 2.90791 -0.00152 -2.44804 -1.69895 0.76776 56 3PX 0.16915 0.00007 -0.09954 -0.70567 0.46418 57 3PY -1.20302 0.00066 0.94691 0.57508 0.10000 58 3PZ 0.00032 -0.08037 -0.00039 -0.00016 0.00015 59 4XX 0.08013 0.00013 -0.14995 -0.26007 0.71921 60 4YY 0.31833 -0.00031 -0.33333 -0.01771 -0.62701 61 4ZZ -0.72698 0.00042 0.61152 0.30170 -0.29774 62 4XY -0.00062 -0.00004 -0.13919 0.19802 -0.03525 63 4XZ -0.00020 -0.54847 0.00005 -0.00016 -0.00003 64 4YZ -0.00059 -0.06303 0.00039 0.00006 -0.00007 65 7 O 1S -0.06694 0.00002 -0.05766 -0.01280 -0.04242 66 2S -0.89016 0.00050 -0.74705 -0.58405 -0.12496 67 2PX 0.01102 -0.00003 0.03708 -0.07837 -0.01339 68 2PY -0.06717 0.00008 -0.00535 -0.07460 0.09715 69 2PZ -0.00001 -0.00702 0.00000 -0.00001 0.00002 70 3S 2.90791 -0.00154 2.44805 1.69891 0.76783 71 3PX 0.16916 -0.00024 0.09956 0.70565 0.46422 72 3PY 1.20301 -0.00063 0.94691 0.57508 -0.09998 73 3PZ 0.00042 0.08037 0.00042 0.00017 0.00015 74 4XX 0.08013 -0.00017 0.14996 0.26004 0.71922 75 4YY 0.31833 -0.00009 0.33333 0.01773 -0.62702 76 4ZZ -0.72698 0.00036 -0.61153 -0.30169 -0.29775 77 4XY 0.00063 -0.00006 -0.13918 0.19801 0.03524 78 4XZ 0.00041 0.54847 -0.00003 0.00019 -0.00005 79 4YZ 0.00054 -0.06304 0.00043 0.00007 0.00006 80 8 H 1S 0.14239 -0.00016 0.05444 -0.23054 -0.03939 81 2S -0.15076 -0.00004 0.13916 0.53603 0.08981 82 9 H 1S 0.14239 0.00000 -0.05444 0.23054 -0.03938 83 2S -0.15076 0.00021 -0.13916 -0.53604 0.08978 76 77 78 79 80 V V V V V Eigenvalues -- 2.85794 2.90601 3.10439 3.92835 4.01696 1 1 C 1S 0.01080 -0.00404 0.03154 0.09759 0.04615 2 2S -0.20953 0.00631 -0.24981 -0.65003 -0.39994 3 2PX 0.33625 -0.27162 0.30555 -0.03832 -0.09178 4 2PY -0.06436 0.42192 -0.25402 0.02902 -0.09327 5 2PZ 0.00005 -0.00008 0.00009 -0.00004 -0.00003 6 3S -0.62013 -0.00578 -0.86020 -0.81228 2.88109 7 3PX 0.36213 -0.40377 0.88529 0.36347 -2.02562 8 3PY -0.23014 0.22773 -0.31115 -0.04106 -0.95985 9 3PZ 0.00006 -0.00015 0.00028 0.00012 -0.00034 10 4XX -0.44953 0.50248 -0.28982 0.44367 0.26908 11 4YY 0.20148 -0.60800 0.24941 0.37154 0.31541 12 4ZZ 0.12214 0.00379 0.18795 0.44495 0.10178 13 4XY 0.10471 0.52438 0.86254 -0.14224 0.04861 14 4XZ -0.00006 0.00018 -0.00020 0.00000 0.00003 15 4YZ -0.00001 0.00011 0.00013 -0.00005 -0.00001 16 2 C 1S 0.01080 0.00404 -0.03154 0.09759 -0.04615 17 2S -0.20952 -0.00631 0.24981 -0.65004 0.39994 18 2PX 0.33625 0.27162 -0.30555 -0.03832 0.09178 19 2PY 0.06435 0.42192 -0.25402 -0.02902 -0.09327 20 2PZ 0.00006 0.00008 -0.00010 -0.00004 0.00004 21 3S -0.62012 0.00579 0.86020 -0.81227 -2.88109 22 3PX 0.36213 0.40377 -0.88529 0.36347 2.02561 23 3PY 0.23014 0.22773 -0.31114 0.04106 -0.95987 24 3PZ 0.00008 0.00015 -0.00029 0.00014 0.00041 25 4XX -0.44954 -0.50247 0.28984 0.44368 -0.26908 26 4YY 0.20149 0.60798 -0.24942 0.37154 -0.31542 27 4ZZ 0.12214 -0.00379 -0.18795 0.44495 -0.10178 28 4XY -0.10470 0.52439 0.86253 0.14224 0.04861 29 4XZ -0.00008 -0.00021 0.00020 0.00001 -0.00005 30 4YZ 0.00003 0.00009 0.00015 0.00006 0.00001 31 3 C 1S -0.08242 0.00000 0.00000 -0.11707 0.00000 32 2S 0.29261 0.00000 0.00000 0.90579 0.00000 33 2PX 0.42691 0.00000 0.00000 -0.15626 0.00000 34 2PY 0.00000 -0.45815 0.36039 0.00000 0.07090 35 2PZ -0.00022 -0.00001 0.00000 0.00000 -0.00001 36 3S 1.99778 -0.00001 0.00000 -1.85700 -0.00001 37 3PX 0.39238 0.00000 0.00000 -0.67109 0.00000 38 3PY 0.00000 -0.53650 0.66658 0.00000 0.55123 39 3PZ -0.00026 0.00000 0.00000 0.00061 0.00004 40 4XX -0.30283 0.00000 0.00001 -0.54610 0.00000 41 4YY 0.70147 0.00000 -0.00001 -0.35930 0.00000 42 4ZZ -0.48513 0.00000 0.00000 -0.51379 0.00000 43 4XY 0.00001 -0.46041 0.51045 0.00000 -0.09150 44 4XZ -0.00030 -0.00001 0.00001 0.00001 0.00000 45 4YZ 0.00001 0.00045 -0.00007 0.00000 0.00013 46 4 H 1S 0.00761 0.00000 0.00000 0.21757 0.00000 47 2S -0.18942 0.00000 0.00000 -0.00505 0.00002 48 5 H 1S 0.00746 0.00000 0.00000 0.21748 0.00000 49 2S -0.18931 0.00000 0.00000 -0.00534 -0.00001 50 6 O 1S 0.00610 -0.02283 -0.00704 -0.36282 0.41880 51 2S 0.08129 0.01436 -0.15601 -0.26859 0.51241 52 2PX -0.04057 0.03312 0.03990 -0.06953 0.04763 53 2PY -0.02918 -0.01921 -0.02625 0.14283 -0.18821 54 2PZ -0.00001 0.00000 0.00003 -0.00004 0.00006 55 3S -0.25152 0.14623 0.66380 4.14618 -5.38590 56 3PX 1.18653 -0.63896 1.22875 -0.01786 -0.71206 57 3PY 0.37778 -0.09250 0.20256 -0.84177 0.91514 58 3PZ 0.00004 0.00006 -0.00002 0.00016 -0.00039 59 4XX 0.18507 -0.02783 0.62365 -1.24815 1.18504 60 4YY -0.16949 -0.01561 -0.47535 -1.07092 1.30133 61 4ZZ 0.05189 -0.10923 -0.06589 -1.25272 1.54835 62 4XY -0.88251 0.68535 -0.42885 0.12658 0.13674 63 4XZ 0.00042 0.00000 0.00032 0.00001 -0.00002 64 4YZ 0.00002 0.00002 0.00014 -0.00008 0.00009 65 7 O 1S 0.00610 0.02283 0.00704 -0.36282 -0.41881 66 2S 0.08129 -0.01436 0.15601 -0.26859 -0.51241 67 2PX -0.04057 -0.03312 -0.03990 -0.06953 -0.04764 68 2PY 0.02918 -0.01921 -0.02625 -0.14283 -0.18821 69 2PZ -0.00001 0.00000 -0.00003 -0.00004 -0.00007 70 3S -0.25152 -0.14623 -0.66380 4.14616 5.38592 71 3PX 1.18653 0.63895 -1.22875 -0.01786 0.71207 72 3PY -0.37779 -0.09251 0.20258 0.84177 0.91513 73 3PZ 0.00005 -0.00005 -0.00002 0.00017 0.00042 74 4XX 0.18508 0.02784 -0.62366 -1.24815 -1.18505 75 4YY -0.16950 0.01560 0.47536 -1.07091 -1.30134 76 4ZZ 0.05189 0.10923 0.06589 -1.25272 -1.54836 77 4XY 0.88251 0.68535 -0.42884 -0.12657 0.13674 78 4XZ 0.00045 0.00000 -0.00037 0.00001 0.00003 79 4YZ -0.00001 0.00003 0.00013 0.00008 0.00010 80 8 H 1S 0.05364 -0.23032 -0.29597 0.03295 0.00221 81 2S -0.02449 0.16143 0.06738 0.00989 0.64174 82 9 H 1S 0.05365 0.23032 0.29596 0.03295 -0.00221 83 2S -0.02449 -0.16143 -0.06738 0.00989 -0.64174 81 82 83 V V V Eigenvalues -- 4.14809 4.29424 4.34226 1 1 C 1S -0.31032 -0.05173 -0.33260 2 2S 2.03739 0.48673 1.95364 3 2PX 0.13208 0.02823 0.16004 4 2PY -0.14032 -0.05614 0.29061 5 2PZ 0.00001 0.00001 0.00003 6 3S 0.34742 0.22859 1.82734 7 3PX 0.18254 0.11754 0.08468 8 3PY -0.04791 0.21183 -0.41457 9 3PZ 0.00008 -0.00002 0.00003 10 4XX -1.31734 -0.31571 -1.44865 11 4YY -1.16490 -0.24786 -1.67977 12 4ZZ -1.14964 -0.20599 -1.19101 13 4XY -0.01520 0.00717 0.07838 14 4XZ -0.00005 0.00000 -0.00007 15 4YZ -0.00002 0.00001 0.00003 16 2 C 1S -0.31032 -0.05173 0.33260 17 2S 2.03739 0.48673 -1.95364 18 2PX 0.13208 0.02823 -0.16004 19 2PY 0.14032 0.05613 0.29061 20 2PZ 0.00001 0.00001 -0.00005 21 3S 0.34743 0.22859 -1.82734 22 3PX 0.18254 0.11754 -0.08469 23 3PY 0.04791 -0.21183 -0.41457 24 3PZ 0.00009 -0.00002 -0.00002 25 4XX -1.31734 -0.31571 1.44866 26 4YY -1.16490 -0.24786 1.67977 27 4ZZ -1.14964 -0.20599 1.19101 28 4XY 0.01520 -0.00716 0.07838 29 4XZ -0.00005 0.00000 0.00008 30 4YZ 0.00002 -0.00002 0.00002 31 3 C 1S 0.07448 -0.46666 0.00000 32 2S -0.17233 2.71402 0.00000 33 2PX -0.07810 -0.18854 0.00000 34 2PY 0.00000 0.00000 0.01806 35 2PZ 0.00002 0.00006 0.00000 36 3S -1.65349 2.20720 0.00000 37 3PX -0.55358 -0.05411 0.00000 38 3PY 0.00000 0.00000 0.26005 39 3PZ 0.00000 0.00015 0.00002 40 4XX 0.11550 -1.89621 0.00000 41 4YY 0.29098 -2.03449 0.00000 42 4ZZ 0.25946 -1.75968 0.00000 43 4XY 0.00000 0.00000 -0.00754 44 4XZ 0.00003 0.00006 0.00000 45 4YZ 0.00000 0.00000 0.00001 46 4 H 1S 0.07364 0.10424 0.00000 47 2S 0.10678 -0.52578 0.00001 48 5 H 1S 0.07372 0.10421 0.00000 49 2S 0.10688 -0.52588 -0.00001 50 6 O 1S -0.15646 0.07380 0.06007 51 2S -0.23944 -0.06554 -0.04661 52 2PX 0.04533 -0.02002 0.05109 53 2PY 0.05125 -0.07059 -0.05669 54 2PZ -0.00003 0.00003 0.00003 55 3S 2.10789 -0.79677 -0.62160 56 3PX 0.17311 -0.04534 0.31052 57 3PY -0.50935 -0.14376 0.02765 58 3PZ 0.00024 0.00002 -0.00002 59 4XX -0.30165 0.36160 0.47158 60 4YY -0.47818 0.49069 0.22508 61 4ZZ -0.59296 0.15654 0.12356 62 4XY -0.08747 0.18160 -0.15527 63 4XZ 0.00008 -0.00005 0.00012 64 4YZ -0.00010 -0.00012 -0.00002 65 7 O 1S -0.15646 0.07380 -0.06007 66 2S -0.23944 -0.06554 0.04661 67 2PX 0.04533 -0.02002 -0.05109 68 2PY -0.05125 0.07059 -0.05669 69 2PZ -0.00003 0.00003 -0.00003 70 3S 2.10788 -0.79677 0.62159 71 3PX 0.17312 -0.04534 -0.31052 72 3PY 0.50935 0.14376 0.02765 73 3PZ 0.00025 0.00002 0.00000 74 4XX -0.30164 0.36160 -0.47158 75 4YY -0.47818 0.49069 -0.22507 76 4ZZ -0.59296 0.15653 -0.12356 77 4XY 0.08746 -0.18160 -0.15527 78 4XZ 0.00010 -0.00005 -0.00013 79 4YZ 0.00010 0.00013 -0.00002 80 8 H 1S 0.20249 0.00354 0.14263 81 2S -0.26590 -0.17194 -0.30359 82 9 H 1S 0.20249 0.00354 -0.14263 83 2S -0.26590 -0.17194 0.30359 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05160 2 2S -0.06541 0.33366 3 2PX -0.01823 0.03015 0.34319 4 2PY 0.00922 -0.01672 0.04570 0.43229 5 2PZ 0.00000 0.00000 -0.00002 0.00002 0.39660 6 3S -0.14245 0.24437 0.07550 -0.00022 0.00003 7 3PX -0.02341 0.04643 0.08175 0.01511 -0.00006 8 3PY 0.00301 0.00067 0.01634 0.10156 0.00001 9 3PZ -0.00001 0.00000 -0.00004 0.00002 0.26481 10 4XX -0.01794 -0.00068 -0.01495 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 0.02067 0.00396 0.00001 14 4XZ 0.00000 0.00000 0.00000 0.00001 -0.00108 15 4YZ 0.00000 0.00000 0.00001 0.00000 -0.01494 16 2 C 1S 0.02201 -0.04484 -0.00125 0.08918 0.00000 17 2S -0.04484 0.08300 0.00276 -0.18013 0.00000 18 2PX -0.00125 0.00276 0.04479 -0.01428 -0.00006 19 2PY -0.08918 0.18013 0.01427 -0.31166 0.00001 20 2PZ 0.00000 -0.00001 -0.00005 0.00001 0.33470 21 3S -0.00737 0.02999 -0.01312 -0.14236 0.00002 22 3PX 0.00639 -0.01360 0.03369 -0.02574 -0.00004 23 3PY -0.00877 0.02580 0.00009 -0.07200 0.00000 24 3PZ 0.00000 -0.00001 -0.00003 0.00001 0.21835 25 4XX 0.00472 -0.01101 0.00125 0.01645 0.00000 26 4YY -0.00535 0.01013 -0.00204 -0.00646 0.00000 27 4ZZ 0.00211 -0.00446 0.00067 0.00676 0.00000 28 4XY -0.00076 0.00192 0.00967 0.00472 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00619 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.02007 31 3 C 1S -0.00335 0.00693 -0.00844 -0.00849 0.00001 32 2S 0.00808 -0.01999 0.02063 0.02910 -0.00002 33 2PX 0.01516 -0.03650 0.03583 0.02131 0.00001 34 2PY 0.00240 -0.00488 0.04933 -0.01997 0.00003 35 2PZ 0.00000 0.00000 0.00000 -0.00001 -0.01955 36 3S 0.01117 -0.01417 0.03347 0.04305 -0.00001 37 3PX 0.01096 -0.01846 0.02318 0.01786 0.00006 38 3PY 0.00163 -0.00508 0.04528 -0.00144 0.00003 39 3PZ 0.00000 0.00001 -0.00001 -0.00002 -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 0.00001 0.00000 0.00000 -0.00035 45 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00679 46 4 H 1S -0.00407 0.00941 -0.01754 0.00644 -0.00534 47 2S -0.00421 0.01022 -0.02233 -0.00120 -0.03143 48 5 H 1S -0.00406 0.00938 -0.01750 0.00644 0.00534 49 2S -0.00419 0.01018 -0.02227 -0.00118 0.03152 50 6 O 1S 0.00626 -0.00688 0.03615 -0.00988 0.00001 51 2S -0.00901 0.00847 -0.08373 0.03398 -0.00002 52 2PX -0.06658 0.14034 -0.30579 0.13841 -0.00007 53 2PY 0.02666 -0.05784 0.12392 -0.04331 0.00006 54 2PZ -0.00002 0.00005 -0.00009 0.00003 0.05845 55 3S -0.00073 -0.01556 -0.06844 -0.03390 -0.00008 56 3PX -0.03500 0.07082 -0.16323 0.07396 -0.00002 57 3PY 0.02256 -0.04506 0.08705 -0.03093 0.00006 58 3PZ -0.00001 0.00003 -0.00006 0.00001 0.00439 59 4XX -0.00576 0.00962 -0.00053 0.00938 0.00000 60 4YY -0.00053 0.00115 -0.00681 0.00070 0.00000 61 4ZZ 0.00347 -0.00494 0.00453 0.00299 0.00001 62 4XY 0.00601 -0.01132 0.01674 0.00400 0.00000 63 4XZ 0.00000 0.00001 -0.00001 0.00000 0.01096 64 4YZ 0.00000 0.00000 0.00001 0.00000 -0.00709 65 7 O 1S -0.00189 0.00439 -0.00994 -0.00244 0.00000 66 2S 0.00789 -0.01541 0.02189 0.01975 0.00002 67 2PX 0.00761 -0.01737 -0.01683 0.05822 0.00001 68 2PY 0.02384 -0.05837 0.02843 0.05201 0.00003 69 2PZ 0.00000 0.00001 0.00003 0.00000 -0.16146 70 3S -0.00275 -0.00112 0.06594 -0.02842 0.00001 71 3PX 0.00532 -0.01027 -0.00697 0.03674 0.00002 72 3PY 0.01461 -0.03915 0.02545 0.03250 0.00001 73 3PZ 0.00000 0.00001 0.00004 -0.00001 -0.14999 74 4XX 0.00078 -0.00054 -0.00238 0.00200 0.00000 75 4YY 0.00136 -0.00256 -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 -0.00187 80 8 H 1S -0.06804 0.13472 0.18523 0.18491 0.00002 81 2S -0.01815 0.04269 0.14339 0.15501 0.00003 82 9 H 1S 0.01722 -0.03805 -0.00461 0.04674 0.00000 83 2S 0.01903 -0.03982 -0.02300 0.07949 0.00000 6 7 8 9 10 6 3S 0.22209 7 3PX 0.04494 0.03434 8 3PY -0.00728 0.00169 0.03244 9 3PZ 0.00002 -0.00005 0.00000 0.17977 10 4XX -0.00318 -0.00093 0.00365 0.00000 0.00269 11 4YY 0.00283 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 -0.01021 0.00000 16 2 C 1S -0.00737 0.00639 0.00877 0.00000 0.00472 17 2S 0.02999 -0.01360 -0.02580 0.00000 -0.01101 18 2PX -0.01312 0.03369 -0.00009 -0.00004 0.00125 19 2PY 0.14236 0.02574 -0.07200 0.00000 -0.01645 20 2PZ 0.00001 -0.00004 0.00001 0.21835 0.00000 21 3S -0.02239 -0.01488 -0.00936 0.00001 -0.00894 22 3PX -0.01488 0.00474 -0.00097 -0.00003 -0.00289 23 3PY 0.00936 0.00097 -0.00998 0.00000 -0.00423 24 3PZ 0.00001 -0.00003 0.00000 0.14490 0.00000 25 4XX -0.00894 -0.00289 0.00423 0.00000 0.00069 26 4YY 0.00773 0.00220 -0.00209 0.00000 0.00002 27 4ZZ -0.00203 0.00106 0.00110 0.00000 0.00037 28 4XY 0.00798 0.00239 -0.00050 0.00000 -0.00048 29 4XZ 0.00000 0.00000 0.00000 0.00590 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.01405 0.00000 31 3 C 1S 0.00798 -0.00476 -0.00532 0.00001 -0.00102 32 2S -0.01715 0.00503 0.00998 -0.00002 0.00323 33 2PX -0.06433 0.02196 -0.00617 0.00000 0.01003 34 2PY 0.01712 0.04016 -0.03057 0.00002 0.00301 35 2PZ 0.00000 0.00000 -0.00001 -0.01311 0.00000 36 3S -0.00422 0.00243 0.01396 -0.00001 0.00043 37 3PX -0.02424 0.00862 -0.00003 0.00004 0.00301 38 3PY 0.00674 0.01218 -0.00441 0.00001 -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 0.00001 -0.00048 43 4XY 0.00101 0.00381 -0.00305 0.00000 0.00103 44 4XZ 0.00001 0.00000 0.00000 -0.00240 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00509 0.00000 46 4 H 1S 0.01677 -0.00972 0.00627 -0.00900 -0.00165 47 2S 0.01456 -0.00935 0.00263 -0.03269 -0.00151 48 5 H 1S 0.01674 -0.00972 0.00626 0.00901 -0.00166 49 2S 0.01453 -0.00936 0.00262 0.03276 -0.00151 50 6 O 1S 0.02879 -0.00759 -0.01343 0.00000 -0.00614 51 2S -0.07824 0.02237 0.02921 0.00000 0.01483 52 2PX 0.07015 -0.07136 0.03789 -0.00001 0.01794 53 2PY -0.05002 -0.01595 0.04480 0.00002 -0.02289 54 2PZ 0.00003 -0.00002 0.00002 0.01409 0.00002 55 3S -0.10506 0.02689 0.02196 -0.00004 0.00994 56 3PX 0.03515 -0.03707 0.01805 0.00001 0.01014 57 3PY -0.03980 -0.00952 0.02847 0.00003 -0.01499 58 3PZ 0.00002 -0.00001 0.00001 -0.01490 0.00001 59 4XX 0.00775 0.00072 0.00294 0.00000 0.00033 60 4YY 0.00066 0.00022 -0.00288 0.00000 0.00126 61 4ZZ -0.00130 -0.00078 0.00071 0.00001 -0.00049 62 4XY -0.00677 0.00321 0.00145 0.00000 -0.00056 63 4XZ 0.00000 0.00000 0.00000 0.00684 0.00000 64 4YZ 0.00000 0.00000 0.00000 -0.00371 0.00000 65 7 O 1S -0.02146 -0.00028 0.00868 0.00000 0.00006 66 2S 0.04431 -0.00422 -0.01671 0.00001 0.00025 67 2PX -0.00910 -0.03238 0.01402 0.00001 -0.00107 68 2PY -0.12148 -0.04196 0.05601 0.00002 -0.00121 69 2PZ -0.00002 0.00006 0.00002 -0.15095 0.00000 70 3S 0.08049 0.01688 -0.03657 0.00000 -0.00376 71 3PX -0.00723 -0.01941 0.01069 0.00002 -0.00072 72 3PY -0.07870 -0.02642 0.03703 0.00000 -0.00159 73 3PZ -0.00001 0.00005 0.00001 -0.13076 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 0.13010 0.06114 0.04483 0.00001 0.00212 81 2S 0.05378 0.03810 0.03591 0.00001 0.00203 82 9 H 1S -0.05943 -0.00609 0.01983 0.00000 0.00412 83 2S -0.05456 -0.00554 0.02220 0.00000 0.00734 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 C 1S -0.00535 0.00211 0.00076 0.00000 0.00000 17 2S 0.01013 -0.00446 -0.00192 0.00000 0.00000 18 2PX -0.00204 0.00067 -0.00967 0.00000 0.00000 19 2PY 0.00646 -0.00676 0.00472 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00619 -0.02007 21 3S 0.00773 -0.00203 -0.00798 0.00000 0.00000 22 3PX 0.00220 0.00106 -0.00239 0.00000 0.00000 23 3PY 0.00209 -0.00110 -0.00050 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00590 -0.01406 25 4XX 0.00002 0.00037 0.00048 0.00000 0.00000 26 4YY -0.00014 -0.00046 -0.00028 0.00000 0.00000 27 4ZZ -0.00046 0.00029 -0.00009 0.00000 0.00000 28 4XY 0.00028 0.00009 0.00123 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00041 -0.00013 30 4YZ 0.00000 0.00000 0.00000 0.00013 -0.00075 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 -0.00134 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 H 1S 0.00039 -0.00023 -0.00093 -0.00318 0.00219 47 2S 0.00059 -0.00043 -0.00198 -0.00686 0.00469 48 5 H 1S 0.00039 -0.00022 -0.00092 0.00318 -0.00219 49 2S 0.00059 -0.00043 -0.00198 0.00687 -0.00469 50 6 O 1S 0.00203 0.00227 0.00693 0.00000 0.00000 51 2S -0.00459 -0.00461 -0.01579 0.00001 0.00000 52 2PX -0.00924 -0.01221 -0.01899 0.00001 -0.00001 53 2PY 0.01703 0.00440 -0.01406 -0.00001 0.00000 54 2PZ 0.00000 -0.00002 -0.00001 -0.03206 0.01874 55 3S -0.00161 -0.00300 -0.02234 0.00001 0.00000 56 3PX -0.00554 -0.00622 -0.00896 0.00001 0.00000 57 3PY 0.01115 0.00326 -0.00805 -0.00001 0.00000 58 3PZ 0.00000 -0.00001 -0.00001 -0.02310 0.01512 59 4XX -0.00001 -0.00056 -0.00011 0.00000 0.00000 60 4YY -0.00094 -0.00015 0.00110 0.00000 0.00000 61 4ZZ 0.00022 0.00036 0.00018 0.00000 0.00000 62 4XY 0.00037 0.00077 0.00068 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 -0.00048 -0.00013 64 4YZ 0.00000 0.00000 0.00000 0.00126 -0.00051 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 0.00173 -0.00585 0.01630 0.00000 0.00000 81 2S 0.00089 -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 16 17 18 19 20 16 2 C 1S 2.05160 17 2S -0.06541 0.33366 18 2PX -0.01823 0.03015 0.34319 19 2PY -0.00922 0.01672 -0.04570 0.43229 20 2PZ 0.00000 0.00000 -0.00002 -0.00002 0.39660 21 3S -0.14245 0.24437 0.07550 0.00022 0.00003 22 3PX -0.02341 0.04643 0.08175 -0.01511 -0.00005 23 3PY -0.00301 -0.00067 -0.01634 0.10156 0.00000 24 3PZ -0.00001 0.00001 -0.00005 -0.00001 0.26481 25 4XX -0.01794 -0.00068 -0.01495 -0.02060 0.00000 26 4YY -0.01933 0.00147 0.01026 0.00860 0.00000 27 4ZZ -0.01087 -0.01801 0.00301 0.00142 0.00000 28 4XY 0.00388 -0.00792 -0.02067 0.00396 -0.00001 29 4XZ 0.00000 0.00000 -0.00001 -0.00001 -0.00108 30 4YZ 0.00000 0.00000 -0.00001 0.00000 0.01494 31 3 C 1S -0.00335 0.00693 -0.00844 0.00849 0.00000 32 2S 0.00808 -0.01999 0.02063 -0.02910 -0.00002 33 2PX 0.01516 -0.03650 0.03583 -0.02131 0.00001 34 2PY -0.00240 0.00488 -0.04933 -0.01997 -0.00003 35 2PZ 0.00000 0.00000 0.00000 0.00001 -0.01955 36 3S 0.01117 -0.01417 0.03347 -0.04305 -0.00001 37 3PX 0.01096 -0.01846 0.02318 -0.01786 0.00006 38 3PY -0.00163 0.00508 -0.04528 -0.00144 -0.00002 39 3PZ 0.00000 0.00000 -0.00001 0.00002 -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 0.00001 0.00000 0.00000 -0.00035 45 4YZ 0.00000 0.00000 0.00001 0.00000 -0.00679 46 4 H 1S -0.00407 0.00941 -0.01754 -0.00644 -0.00534 47 2S -0.00421 0.01022 -0.02233 0.00119 -0.03143 48 5 H 1S -0.00406 0.00938 -0.01750 -0.00644 0.00534 49 2S -0.00419 0.01018 -0.02227 0.00119 0.03152 50 6 O 1S -0.00189 0.00439 -0.00994 0.00244 0.00000 51 2S 0.00789 -0.01541 0.02189 -0.01975 0.00001 52 2PX 0.00761 -0.01737 -0.01683 -0.05822 0.00001 53 2PY -0.02384 0.05837 -0.02843 0.05202 -0.00003 54 2PZ 0.00000 0.00000 0.00003 0.00000 -0.16146 55 3S -0.00275 -0.00112 0.06594 0.02842 -0.00001 56 3PX 0.00532 -0.01027 -0.00697 -0.03674 0.00001 57 3PY -0.01461 0.03915 -0.02545 0.03250 -0.00001 58 3PZ 0.00000 0.00001 0.00004 0.00000 -0.14999 59 4XX 0.00078 -0.00054 -0.00238 -0.00200 0.00000 60 4YY 0.00136 -0.00256 -0.00054 -0.00242 0.00000 61 4ZZ 0.00107 -0.00121 -0.00092 -0.00444 0.00000 62 4XY 0.00137 -0.00312 0.00186 -0.00727 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00713 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00187 65 7 O 1S 0.00626 -0.00688 0.03615 0.00988 0.00001 66 2S -0.00901 0.00847 -0.08373 -0.03398 -0.00003 67 2PX -0.06658 0.14034 -0.30579 -0.13840 -0.00007 68 2PY -0.02666 0.05784 -0.12391 -0.04330 -0.00006 69 2PZ -0.00002 0.00005 -0.00010 -0.00004 0.05845 70 3S -0.00073 -0.01556 -0.06844 0.03391 -0.00007 71 3PX -0.03500 0.07082 -0.16323 -0.07396 -0.00002 72 3PY -0.02256 0.04506 -0.08705 -0.03092 -0.00006 73 3PZ -0.00001 0.00003 -0.00006 -0.00002 0.00439 74 4XX -0.00576 0.00962 -0.00053 -0.00938 0.00000 75 4YY -0.00053 0.00115 -0.00681 -0.00070 0.00000 76 4ZZ 0.00347 -0.00494 0.00453 -0.00299 0.00001 77 4XY -0.00601 0.01132 -0.01674 0.00400 0.00000 78 4XZ 0.00000 0.00001 -0.00001 0.00000 0.01096 79 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00709 80 8 H 1S 0.01722 -0.03805 -0.00461 -0.04674 0.00000 81 2S 0.01903 -0.03982 -0.02301 -0.07949 0.00001 82 9 H 1S -0.06804 0.13472 0.18523 -0.18491 0.00003 83 2S -0.01815 0.04269 0.14339 -0.15501 0.00003 21 22 23 24 25 21 3S 0.22209 22 3PX 0.04494 0.03434 23 3PY 0.00728 -0.00169 0.03244 24 3PZ 0.00002 -0.00004 0.00000 0.17977 25 4XX -0.00318 -0.00093 -0.00365 0.00000 0.00269 26 4YY 0.00283 0.00079 0.00060 0.00000 -0.00120 27 4ZZ -0.01095 -0.00144 0.00083 0.00000 -0.00025 28 4XY -0.01101 -0.00547 -0.00063 0.00000 0.00057 29 4XZ 0.00000 0.00000 0.00000 0.00045 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.01021 0.00000 31 3 C 1S 0.00798 -0.00476 0.00532 0.00001 -0.00102 32 2S -0.01715 0.00503 -0.00998 -0.00002 0.00323 33 2PX -0.06433 0.02196 0.00617 0.00000 0.01003 34 2PY -0.01712 -0.04016 -0.03057 -0.00002 -0.00301 35 2PZ 0.00000 0.00000 0.00001 -0.01311 0.00000 36 3S -0.00422 0.00243 -0.01396 -0.00001 0.00043 37 3PX -0.02424 0.00862 0.00003 0.00004 0.00301 38 3PY -0.00674 -0.01218 -0.00441 -0.00001 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 0.00001 -0.00048 43 4XY -0.00101 -0.00381 -0.00305 0.00000 -0.00103 44 4XZ 0.00001 0.00000 0.00000 -0.00240 0.00000 45 4YZ 0.00000 0.00001 0.00000 -0.00509 0.00000 46 4 H 1S 0.01677 -0.00973 -0.00627 -0.00900 -0.00165 47 2S 0.01456 -0.00936 -0.00263 -0.03269 -0.00151 48 5 H 1S 0.01674 -0.00971 -0.00626 0.00901 -0.00166 49 2S 0.01453 -0.00935 -0.00262 0.03276 -0.00151 50 6 O 1S -0.02146 -0.00028 -0.00868 0.00000 0.00006 51 2S 0.04431 -0.00422 0.01671 0.00001 0.00025 52 2PX -0.00910 -0.03238 -0.01402 0.00001 -0.00107 53 2PY 0.12148 0.04196 0.05600 -0.00002 0.00121 54 2PZ -0.00001 0.00005 -0.00002 -0.15095 0.00001 55 3S 0.08049 0.01688 0.03657 -0.00001 -0.00376 56 3PX -0.00723 -0.01941 -0.01069 0.00001 -0.00072 57 3PY 0.07870 0.02642 0.03703 0.00000 0.00159 58 3PZ -0.00001 0.00004 -0.00001 -0.13076 0.00000 59 4XX -0.00017 -0.00169 -0.00089 0.00000 -0.00009 60 4YY -0.00726 -0.00218 -0.00266 0.00000 0.00028 61 4ZZ -0.00099 0.00052 -0.00101 0.00000 0.00026 62 4XY -0.00107 0.00207 -0.00112 0.00000 0.00058 63 4XZ 0.00000 0.00000 0.00000 0.00397 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00302 0.00000 65 7 O 1S 0.02879 -0.00759 0.01343 0.00000 -0.00614 66 2S -0.07824 0.02236 -0.02921 0.00000 0.01483 67 2PX 0.07015 -0.07136 -0.03789 -0.00001 0.01794 68 2PY 0.05002 0.01595 0.04480 -0.00002 0.02289 69 2PZ 0.00004 -0.00003 -0.00001 0.01409 0.00002 70 3S -0.10506 0.02689 -0.02196 -0.00003 0.00995 71 3PX 0.03515 -0.03707 -0.01805 0.00001 0.01014 72 3PY 0.03980 0.00952 0.02847 -0.00003 0.01499 73 3PZ 0.00003 -0.00002 -0.00001 -0.01490 0.00001 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 0.00001 -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 -0.05943 -0.00609 -0.01983 0.00000 0.00412 81 2S -0.05456 -0.00554 -0.02220 0.00001 0.00734 82 9 H 1S 0.13010 0.06114 -0.04483 0.00001 0.00212 83 2S 0.05378 0.03810 -0.03591 0.00001 0.00203 26 27 28 29 30 26 4YY 0.00111 27 4ZZ 0.00023 0.00119 28 4XY -0.00035 0.00011 0.00272 29 4XZ 0.00000 0.00000 0.00000 0.00126 30 4YZ 0.00000 0.00000 0.00000 0.00073 0.00117 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 -0.00134 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 H 1S 0.00039 -0.00023 0.00093 -0.00318 -0.00219 47 2S 0.00059 -0.00044 0.00198 -0.00686 -0.00469 48 5 H 1S 0.00039 -0.00022 0.00092 0.00318 0.00219 49 2S 0.00059 -0.00043 0.00198 0.00687 0.00469 50 6 O 1S -0.00128 -0.00031 0.00046 0.00000 0.00000 51 2S 0.00201 0.00072 -0.00069 0.00000 0.00000 52 2PX 0.00427 -0.00007 -0.01023 0.00000 0.00000 53 2PY -0.00631 -0.00028 0.00534 0.00000 0.00000 54 2PZ 0.00000 0.00000 0.00000 -0.00623 -0.00052 55 3S 0.00339 0.00136 -0.00131 0.00000 0.00000 56 3PX 0.00239 -0.00002 -0.00589 0.00000 0.00000 57 3PY -0.00475 -0.00036 0.00351 0.00000 0.00000 58 3PZ 0.00000 0.00000 0.00000 -0.00497 -0.00233 59 4XX 0.00020 -0.00002 0.00042 0.00000 0.00000 60 4YY 0.00009 -0.00007 -0.00053 0.00000 0.00000 61 4ZZ -0.00027 0.00007 0.00023 0.00000 0.00000 62 4XY -0.00051 0.00019 0.00052 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 -0.00003 0.00045 64 4YZ 0.00000 0.00000 0.00000 0.00020 -0.00023 65 7 O 1S 0.00203 0.00227 -0.00693 0.00000 0.00000 66 2S -0.00460 -0.00461 0.01579 0.00001 0.00000 67 2PX -0.00924 -0.01221 0.01899 0.00001 0.00001 68 2PY -0.01703 -0.00440 -0.01406 0.00001 0.00000 69 2PZ 0.00000 -0.00002 0.00001 -0.03206 -0.01874 70 3S -0.00162 -0.00300 0.02234 0.00001 0.00001 71 3PX -0.00554 -0.00622 0.00896 0.00001 0.00000 72 3PY -0.01115 -0.00326 -0.00805 0.00001 0.00000 73 3PZ 0.00000 -0.00001 0.00001 -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 -0.00020 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 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 0.00000 0.29192 35 2PZ -0.00001 0.00001 0.00005 0.00000 0.47092 36 3S -0.14887 0.25884 -0.07301 0.00000 0.00006 37 3PX 0.01591 -0.03159 0.13598 0.00000 0.00003 38 3PY 0.00000 0.00000 0.00000 0.07080 0.00000 39 3PZ -0.00002 0.00003 0.00002 0.00000 0.15934 40 4XX -0.01723 -0.00085 0.00484 0.00000 -0.00002 41 4YY -0.01311 -0.01014 0.02271 0.00000 -0.00001 42 4ZZ -0.01829 0.00086 -0.02445 0.00000 0.00003 43 4XY 0.00000 0.00000 0.00000 0.02897 0.00000 44 4XZ 0.00000 0.00000 -0.00003 0.00000 -0.02717 45 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 46 4 H 1S -0.05985 0.12377 -0.14168 0.00000 -0.23940 47 2S -0.01159 0.03429 -0.10001 0.00000 -0.20923 48 5 H 1S -0.05985 0.12375 -0.14146 0.00000 0.23951 49 2S -0.01158 0.03427 -0.09984 0.00000 0.20934 50 6 O 1S 0.00338 -0.00166 -0.02125 -0.02732 0.00001 51 2S -0.00591 0.00169 0.05098 0.06526 -0.00002 52 2PX 0.03517 -0.07163 -0.10950 -0.18505 0.00005 53 2PY 0.05911 -0.13030 -0.20156 -0.22072 0.00009 54 2PZ -0.00002 0.00004 0.00004 0.00008 0.00093 55 3S 0.01993 -0.05221 0.04083 0.03673 -0.00001 56 3PX 0.01029 -0.02241 -0.05451 -0.08176 0.00003 57 3PY 0.03533 -0.07568 -0.11876 -0.13503 0.00006 58 3PZ -0.00001 0.00002 0.00002 0.00005 -0.02377 59 4XX -0.00057 0.00020 -0.01066 -0.00126 0.00000 60 4YY -0.00725 0.01336 0.01607 0.01102 -0.00001 61 4ZZ 0.00159 -0.00246 -0.00377 -0.00270 0.00001 62 4XY -0.00467 0.00880 0.00159 0.00561 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00772 64 4YZ 0.00000 -0.00001 -0.00001 -0.00001 -0.00749 65 7 O 1S 0.00338 -0.00166 -0.02125 0.02732 0.00001 66 2S -0.00591 0.00169 0.05098 -0.06526 -0.00002 67 2PX 0.03517 -0.07163 -0.10950 0.18505 0.00005 68 2PY -0.05911 0.13030 0.20156 -0.22073 -0.00009 69 2PZ -0.00002 0.00004 0.00004 -0.00008 0.00093 70 3S 0.01993 -0.05221 0.04083 -0.03673 -0.00001 71 3PX 0.01029 -0.02241 -0.05450 0.08176 0.00003 72 3PY -0.03533 0.07568 0.11876 -0.13503 -0.00006 73 3PZ -0.00001 0.00002 0.00002 -0.00005 -0.02377 74 4XX -0.00057 0.00020 -0.01066 0.00126 0.00000 75 4YY -0.00725 0.01336 0.01607 -0.01102 -0.00001 76 4ZZ 0.00159 -0.00246 -0.00377 0.00270 0.00001 77 4XY 0.00467 -0.00880 -0.00159 0.00561 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00772 79 4YZ 0.00000 0.00001 0.00001 -0.00001 0.00749 80 8 H 1S -0.00796 0.02156 0.02968 0.02999 -0.00001 81 2S -0.00840 0.02555 0.04924 0.03155 -0.00001 82 9 H 1S -0.00796 0.02156 0.02968 -0.02999 -0.00001 83 2S -0.00840 0.02555 0.04924 -0.03155 -0.00001 36 37 38 39 40 36 3S 0.22855 37 3PX -0.03128 0.05293 38 3PY 0.00000 0.00000 0.02554 39 3PZ 0.00003 0.00001 0.00000 0.06686 40 4XX -0.00019 0.00132 0.00000 -0.00001 0.00146 41 4YY -0.01287 0.00766 0.00000 0.00000 -0.00083 42 4ZZ 0.00598 -0.00814 0.00000 0.00001 0.00009 43 4XY 0.00000 0.00000 0.00483 0.00000 0.00000 44 4XZ 0.00000 -0.00001 0.00000 -0.00454 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S 0.11168 -0.05644 0.00000 -0.06853 -0.00034 47 2S 0.03604 -0.03790 0.00000 -0.04358 -0.00007 48 5 H 1S 0.11170 -0.05633 0.00000 0.06857 -0.00037 49 2S 0.03606 -0.03780 0.00000 0.04360 -0.00009 50 6 O 1S 0.02934 0.00297 -0.00264 0.00000 0.00105 51 2S -0.07508 -0.00726 0.00254 0.00000 -0.00161 52 2PX -0.03756 -0.03800 -0.07735 0.00001 0.01368 53 2PY -0.09588 -0.06805 -0.02018 0.00003 -0.01218 54 2PZ 0.00002 -0.00001 0.00005 0.07507 0.00001 55 3S -0.13232 -0.01286 -0.00497 0.00000 -0.00704 56 3PX -0.00479 -0.01848 -0.03807 0.00000 0.00770 57 3PY -0.05627 -0.04019 -0.00946 0.00002 -0.00760 58 3PZ 0.00000 -0.00002 0.00003 0.04758 0.00001 59 4XX 0.00116 -0.00394 -0.00029 0.00000 0.00008 60 4YY 0.00978 0.00521 0.00123 0.00000 0.00093 61 4ZZ 0.00019 -0.00046 0.00020 0.00000 -0.00021 62 4XY 0.00630 0.00043 0.00323 0.00000 -0.00086 63 4XZ 0.00000 0.00000 0.00000 -0.00185 0.00000 64 4YZ 0.00000 0.00000 0.00000 -0.00528 0.00000 65 7 O 1S 0.02934 0.00297 0.00264 0.00000 0.00105 66 2S -0.07508 -0.00726 -0.00253 0.00000 -0.00161 67 2PX -0.03756 -0.03800 0.07735 0.00001 0.01368 68 2PY 0.09588 0.06805 -0.02018 -0.00003 0.01218 69 2PZ 0.00001 -0.00001 -0.00005 0.07507 0.00001 70 3S -0.13232 -0.01286 0.00497 0.00000 -0.00704 71 3PX -0.00479 -0.01848 0.03807 0.00000 0.00770 72 3PY 0.05627 0.04019 -0.00946 -0.00002 0.00760 73 3PZ 0.00000 -0.00002 -0.00003 0.04758 0.00001 74 4XX 0.00116 -0.00394 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 -0.00043 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 0.01672 0.02384 -0.00001 -0.00181 81 2S 0.03194 0.02358 0.02401 -0.00001 -0.00064 82 9 H 1S 0.03217 0.01672 -0.02384 -0.00001 -0.00181 83 2S 0.03194 0.02357 -0.02401 -0.00001 -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 H 1S -0.01225 0.00918 0.00000 0.01834 0.00000 47 2S -0.00751 0.00643 0.00000 0.02184 0.00000 48 5 H 1S -0.01225 0.00921 0.00000 -0.01834 0.00000 49 2S -0.00752 0.00647 0.00000 -0.02185 0.00000 50 6 O 1S -0.00621 0.00360 -0.00584 0.00000 0.00000 51 2S 0.01489 -0.00790 0.01392 0.00000 -0.00001 52 2PX -0.02059 0.01075 -0.00949 0.00000 0.00001 53 2PY 0.00355 0.01002 -0.02878 0.00001 0.00001 54 2PZ 0.00002 -0.00003 0.00001 0.02767 0.02412 55 3S 0.02316 -0.00948 0.01170 -0.00001 -0.00001 56 3PX -0.01192 0.00576 -0.00320 0.00000 0.00001 57 3PY 0.00255 0.00576 -0.01825 0.00001 0.00001 58 3PZ 0.00001 -0.00002 0.00001 0.02146 0.01693 59 4XX -0.00079 0.00073 -0.00003 0.00000 0.00000 60 4YY -0.00026 -0.00083 0.00135 0.00000 0.00000 61 4ZZ -0.00025 0.00033 -0.00057 0.00000 0.00000 62 4XY 0.00082 -0.00027 0.00008 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00087 0.00042 64 4YZ 0.00000 0.00000 0.00000 -0.00066 -0.00098 65 7 O 1S -0.00621 0.00360 0.00584 0.00000 0.00000 66 2S 0.01489 -0.00790 -0.01392 -0.00001 0.00001 67 2PX -0.02059 0.01075 0.00949 0.00000 -0.00001 68 2PY -0.00355 -0.01002 -0.02878 -0.00001 0.00002 69 2PZ 0.00002 -0.00003 -0.00001 0.02767 -0.02412 70 3S 0.02316 -0.00948 -0.01170 -0.00001 0.00001 71 3PX -0.01192 0.00576 0.00320 0.00000 -0.00001 72 3PY -0.00255 -0.00576 -0.01825 -0.00001 0.00001 73 3PZ 0.00001 -0.00002 -0.00001 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 0.00033 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 0.00046 0.00000 0.00000 83 2S 0.00085 -0.00180 0.00077 0.00000 0.00000 46 47 48 49 50 46 4 H 1S 0.22389 47 2S 0.17886 0.17945 48 5 H 1S -0.04370 -0.08639 0.22390 49 2S -0.08641 -0.12103 0.17890 0.17957 50 6 O 1S 0.00968 0.00419 0.00968 0.00418 2.07541 51 2S -0.02277 -0.00999 -0.02276 -0.00997 -0.17825 52 2PX 0.02969 0.03763 0.02968 0.03762 0.01300 53 2PY 0.01464 0.03414 0.01463 0.03413 -0.04039 54 2PZ 0.07194 0.15652 -0.07199 -0.15667 0.00002 55 3S -0.04352 -0.01537 -0.04351 -0.01534 -0.24137 56 3PX 0.02026 0.02028 0.02026 0.02030 0.01161 57 3PY 0.00850 0.01983 0.00851 0.01984 -0.02655 58 3PZ 0.06571 0.12749 -0.06576 -0.12761 0.00001 59 4XX 0.00390 0.00295 0.00389 0.00295 -0.01796 60 4YY -0.00025 -0.00255 -0.00025 -0.00255 -0.01291 61 4ZZ 0.00040 0.00056 0.00041 0.00056 -0.01143 62 4XY 0.00145 -0.00057 0.00145 -0.00058 -0.00209 63 4XZ 0.00472 0.00498 -0.00473 -0.00498 0.00000 64 4YZ 0.00111 -0.00241 -0.00111 0.00242 0.00000 65 7 O 1S 0.00969 0.00419 0.00968 0.00417 0.00098 66 2S -0.02277 -0.00999 -0.02276 -0.00997 -0.00207 67 2PX 0.02969 0.03762 0.02968 0.03762 0.00985 68 2PY -0.01464 -0.03414 -0.01463 -0.03413 0.01025 69 2PZ 0.07194 0.15652 -0.07199 -0.15667 -0.00001 70 3S -0.04353 -0.01538 -0.04350 -0.01534 -0.01252 71 3PX 0.02025 0.02028 0.02026 0.02030 0.01170 72 3PY -0.00850 -0.01983 -0.00850 -0.01983 0.00431 73 3PZ 0.06571 0.12749 -0.06576 -0.12761 -0.00001 74 4XX 0.00390 0.00295 0.00389 0.00295 0.00018 75 4YY -0.00025 -0.00255 -0.00025 -0.00255 0.00035 76 4ZZ 0.00040 0.00056 0.00041 0.00056 -0.00023 77 4XY -0.00145 0.00057 -0.00145 0.00058 0.00119 78 4XZ 0.00472 0.00498 -0.00473 -0.00498 0.00000 79 4YZ -0.00111 0.00241 0.00111 -0.00242 0.00000 80 8 H 1S -0.00414 -0.00980 -0.00413 -0.00978 0.01485 81 2S -0.00847 -0.01308 -0.00844 -0.01304 0.01829 82 9 H 1S -0.00414 -0.00980 -0.00413 -0.00978 -0.00362 83 2S -0.00847 -0.01308 -0.00844 -0.01304 -0.00272 51 52 53 54 55 51 2S 0.50624 52 2PX -0.02492 0.53785 53 2PY 0.07794 -0.04222 0.65997 54 2PZ -0.00003 -0.00002 0.00005 0.83129 55 3S 0.58638 -0.07354 0.21059 -0.00009 0.72531 56 3PX -0.02272 0.27718 -0.05500 -0.00002 -0.05696 57 3PY 0.05216 -0.04636 0.42007 0.00005 0.13588 58 3PZ -0.00002 -0.00002 0.00005 0.59635 -0.00005 59 4XX 0.00325 0.01121 0.00513 0.00000 0.00226 60 4YY -0.00768 -0.00063 -0.04129 -0.00001 -0.01660 61 4ZZ -0.01063 -0.00155 0.00691 0.00002 -0.01074 62 4XY 0.00463 -0.02487 0.00831 0.00000 0.00678 63 4XZ 0.00000 0.00001 0.00000 0.01275 0.00000 64 4YZ 0.00000 0.00000 0.00001 -0.03290 0.00000 65 7 O 1S -0.00207 0.00985 -0.01025 -0.00001 -0.01252 66 2S 0.00567 -0.01684 0.02611 0.00002 0.02576 67 2PX -0.01684 -0.01270 0.00484 -0.00003 -0.08023 68 2PY -0.02611 -0.00484 0.13509 0.00001 -0.05998 69 2PZ 0.00001 -0.00003 -0.00001 0.05012 0.00007 70 3S 0.02576 -0.08023 0.05998 0.00005 0.07936 71 3PX -0.02379 -0.00097 0.00489 -0.00005 -0.06239 72 3PY -0.01146 -0.01165 0.10482 0.00002 -0.03022 73 3PZ 0.00001 -0.00004 0.00000 0.04794 0.00006 74 4XX -0.00027 0.00480 0.00477 0.00000 -0.00070 75 4YY -0.00114 -0.00067 -0.00225 0.00000 -0.00513 76 4ZZ 0.00091 0.00252 -0.00071 0.00000 0.00091 77 4XY -0.00278 -0.00039 0.00397 0.00000 -0.00429 78 4XZ 0.00000 0.00000 0.00000 -0.00085 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00104 0.00000 80 8 H 1S -0.03175 -0.04024 -0.01992 -0.00002 -0.07190 81 2S -0.03843 -0.06454 -0.02515 -0.00004 -0.07530 82 9 H 1S 0.01148 0.03021 -0.02500 0.00001 0.01334 83 2S 0.01115 0.05153 -0.05938 0.00000 0.00207 56 57 58 59 60 56 3PX 0.14536 57 3PY -0.04470 0.26882 58 3PZ -0.00002 0.00004 0.43289 59 4XX 0.00555 0.00270 0.00000 0.00096 60 4YY 0.00188 -0.02586 0.00000 -0.00040 0.00297 61 4ZZ -0.00097 0.00438 0.00001 0.00010 -0.00028 62 4XY -0.01296 0.00625 0.00000 -0.00028 -0.00033 63 4XZ 0.00001 0.00000 0.00858 0.00000 0.00000 64 4YZ 0.00000 0.00001 -0.02271 0.00000 0.00000 65 7 O 1S 0.01170 -0.00431 -0.00001 0.00018 0.00035 66 2S -0.02379 0.01146 0.00001 -0.00027 -0.00114 67 2PX -0.00097 0.01165 -0.00004 0.00480 -0.00067 68 2PY -0.00489 0.10482 0.00001 -0.00477 0.00225 69 2PZ -0.00005 -0.00002 0.04794 0.00000 0.00000 70 3S -0.06239 0.03022 0.00004 -0.00070 -0.00513 71 3PX 0.00299 0.00825 -0.00005 0.00246 0.00011 72 3PY -0.00824 0.07911 0.00002 -0.00276 0.00015 73 3PZ -0.00004 -0.00002 0.04789 0.00000 0.00000 74 4XX 0.00246 0.00276 0.00000 0.00035 -0.00042 75 4YY 0.00011 -0.00015 0.00000 -0.00042 0.00088 76 4ZZ 0.00157 -0.00069 0.00000 0.00014 -0.00015 77 4XY -0.00026 0.00308 0.00000 0.00002 -0.00017 78 4XZ 0.00000 0.00000 -0.00097 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00034 0.00000 0.00000 80 8 H 1S -0.02081 -0.01215 -0.00002 0.00658 0.00037 81 2S -0.03179 -0.01257 -0.00003 0.00289 0.00189 82 9 H 1S 0.01928 -0.01787 0.00001 -0.00098 0.00118 83 2S 0.03119 -0.03979 0.00000 -0.00082 0.00344 61 62 63 64 65 61 4ZZ 0.00056 62 4XY 0.00022 0.00166 63 4XZ 0.00000 0.00000 0.00057 64 4YZ 0.00000 0.00000 -0.00051 0.00149 65 7 O 1S -0.00023 -0.00119 0.00000 0.00000 2.07541 66 2S 0.00091 0.00278 0.00000 0.00000 -0.17825 67 2PX 0.00252 0.00039 0.00000 0.00000 0.01300 68 2PY 0.00071 0.00397 0.00000 0.00000 0.04039 69 2PZ 0.00000 0.00000 -0.00085 -0.00104 0.00002 70 3S 0.00091 0.00429 0.00000 0.00000 -0.24137 71 3PX 0.00157 0.00026 0.00000 0.00000 0.01161 72 3PY 0.00069 0.00308 0.00000 0.00000 0.02655 73 3PZ 0.00000 0.00000 -0.00097 -0.00034 0.00001 74 4XX 0.00014 -0.00002 0.00000 0.00000 -0.01796 75 4YY -0.00015 0.00017 0.00000 0.00000 -0.01291 76 4ZZ 0.00005 -0.00004 0.00000 0.00000 -0.01143 77 4XY 0.00004 -0.00037 0.00000 0.00000 0.00209 78 4XZ 0.00000 0.00000 0.00034 0.00004 0.00000 79 4YZ 0.00000 0.00000 -0.00004 -0.00019 0.00000 80 8 H 1S 0.00105 0.00475 0.00000 0.00000 -0.00362 81 2S 0.00181 0.00598 0.00000 0.00000 -0.00272 82 9 H 1S 0.00043 0.00134 0.00000 0.00000 0.01485 83 2S 0.00006 0.00026 0.00000 0.00000 0.01829 66 67 68 69 70 66 2S 0.50624 67 2PX -0.02492 0.53785 68 2PY -0.07794 0.04222 0.65997 69 2PZ -0.00003 -0.00002 -0.00006 0.83129 70 3S 0.58638 -0.07354 -0.21059 -0.00011 0.72531 71 3PX -0.02272 0.27718 0.05500 -0.00003 -0.05696 72 3PY -0.05216 0.04637 0.42007 -0.00005 -0.13588 73 3PZ -0.00002 -0.00002 -0.00005 0.59635 -0.00007 74 4XX 0.00325 0.01121 -0.00513 0.00000 0.00226 75 4YY -0.00768 -0.00063 0.04129 -0.00001 -0.01660 76 4ZZ -0.01063 -0.00155 -0.00691 0.00002 -0.01074 77 4XY -0.00463 0.02487 0.00831 0.00000 -0.00678 78 4XZ 0.00000 0.00001 0.00000 0.01275 0.00000 79 4YZ 0.00000 0.00000 0.00001 0.03290 0.00000 80 8 H 1S 0.01148 0.03021 0.02500 0.00001 0.01334 81 2S 0.01115 0.05153 0.05938 -0.00001 0.00207 82 9 H 1S -0.03175 -0.04024 0.01992 -0.00002 -0.07190 83 2S -0.03843 -0.06454 0.02515 -0.00003 -0.07530 71 72 73 74 75 71 3PX 0.14537 72 3PY 0.04470 0.26882 73 3PZ -0.00003 -0.00004 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 0.00001 0.00010 -0.00028 77 4XY 0.01296 0.00625 0.00000 0.00028 0.00033 78 4XZ 0.00001 0.00000 0.00858 0.00000 0.00000 79 4YZ 0.00000 0.00001 0.02271 0.00000 0.00000 80 8 H 1S 0.01928 0.01787 0.00001 -0.00098 0.00118 81 2S 0.03119 0.03979 -0.00001 -0.00082 0.00344 82 9 H 1S -0.02081 0.01215 -0.00002 0.00658 0.00037 83 2S -0.03179 0.01257 -0.00003 0.00289 0.00189 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 0.00043 -0.00134 0.00000 0.00000 0.21350 81 2S 0.00006 -0.00026 0.00000 0.00000 0.14951 82 9 H 1S 0.00105 -0.00475 0.00000 0.00000 -0.00660 83 2S 0.00181 -0.00598 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 0.11903 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 0.34319 4 2PY 0.00000 0.00000 0.00000 0.43229 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.39660 6 3S -0.02625 0.19850 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 0.15088 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 C 1S 0.00000 -0.00094 0.00000 -0.00407 0.00000 17 2S -0.00094 0.01759 0.00000 0.05247 0.00000 18 2PX 0.00000 0.00000 0.00544 0.00000 0.00000 19 2PY -0.00407 0.05247 0.00000 0.10579 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.04069 21 3S -0.00049 0.01100 0.00000 0.03640 0.00000 22 3PX 0.00000 0.00000 0.00835 0.00000 0.00000 23 3PY -0.00115 0.01462 0.00000 0.01180 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.05414 25 4XX 0.00001 -0.00108 0.00000 -0.00244 0.00000 26 4YY -0.00031 0.00349 0.00000 0.00272 0.00000 27 4ZZ 0.00000 -0.00044 0.00000 -0.00100 0.00000 28 4XY 0.00000 0.00000 0.00185 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 0.00385 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S -0.00001 0.00016 0.00046 0.00001 0.00021 48 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 2S -0.00001 0.00016 0.00046 0.00001 0.00021 50 6 O 1S 0.00000 -0.00006 -0.00074 -0.00008 0.00000 51 2S -0.00002 0.00084 0.01348 0.00208 0.00000 52 2PX -0.00037 0.01730 0.05221 0.01151 0.00000 53 2PY -0.00006 0.00271 0.01030 -0.00072 0.00000 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.00281 55 3S -0.00003 -0.00437 0.01816 -0.00342 0.00000 56 3PX -0.00370 0.03299 0.04232 0.01313 0.00000 57 3PY -0.00091 0.00797 0.01546 -0.00436 0.00000 58 3PZ 0.00000 0.00000 0.00000 0.00000 0.00091 59 4XX -0.00021 0.00270 0.00017 0.00175 0.00000 60 4YY 0.00000 0.00013 0.00118 0.00000 0.00000 61 4ZZ 0.00000 -0.00040 -0.00054 0.00014 0.00000 62 4XY -0.00014 0.00148 0.00313 0.00024 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00168 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00041 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 -0.00298 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 -0.00235 0.03787 0.05139 0.04715 0.00000 81 2S -0.00170 0.02055 0.02808 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 6 7 8 9 10 6 3S 0.22209 7 3PX 0.00000 0.03434 8 3PY 0.00000 0.00000 0.03244 9 3PZ 0.00000 0.00000 0.00000 0.17977 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 C 1S -0.00049 0.00000 -0.00115 0.00000 0.00001 17 2S 0.01100 0.00000 0.01462 0.00000 -0.00108 18 2PX 0.00000 0.00835 0.00000 0.00000 0.00000 19 2PY 0.03640 0.00000 0.01180 0.00000 -0.00244 20 2PZ 0.00000 0.00000 0.00000 0.05414 0.00000 21 3S -0.01315 0.00000 0.00567 0.00000 -0.00234 22 3PX 0.00000 0.00279 0.00000 0.00000 0.00000 23 3PY 0.00567 0.00000 0.00037 0.00000 -0.00188 24 3PZ 0.00000 0.00000 0.00000 0.08514 0.00000 25 4XX -0.00234 0.00000 -0.00188 0.00000 0.00006 26 4YY 0.00277 0.00000 0.00088 0.00000 0.00000 27 4ZZ -0.00053 0.00000 -0.00049 0.00000 0.00001 28 4XY 0.00000 0.00039 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 0.00229 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 -0.00015 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 -0.00013 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00008 0.00000 46 4 H 1S 0.00015 0.00030 -0.00005 0.00009 0.00000 47 2S 0.00105 0.00142 -0.00010 0.00162 -0.00003 48 5 H 1S 0.00015 0.00030 -0.00005 0.00009 0.00000 49 2S 0.00105 0.00142 -0.00010 0.00163 -0.00003 50 6 O 1S 0.00111 0.00058 -0.00039 0.00000 -0.00013 51 2S -0.01787 -0.00874 0.00434 0.00000 0.00290 52 2PX 0.00868 0.00665 0.00311 0.00000 0.00395 53 2PY 0.00235 -0.00131 0.00411 0.00000 0.00280 54 2PZ 0.00000 0.00000 0.00000 0.00173 0.00000 55 3S -0.04938 -0.01566 0.00486 0.00000 0.00316 56 3PX 0.01619 0.00420 0.00391 0.00000 0.00386 57 3PY 0.00696 -0.00206 0.01068 0.00000 0.00344 58 3PZ 0.00000 0.00000 0.00000 -0.00682 0.00000 59 4XX 0.00253 -0.00027 0.00061 0.00000 0.00011 60 4YY 0.00017 -0.00009 -0.00028 0.00000 0.00026 61 4ZZ -0.00031 0.00032 0.00011 0.00000 -0.00006 62 4XY 0.00038 0.00012 0.00016 0.00000 0.00014 63 4XZ 0.00000 0.00000 0.00000 0.00100 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00021 0.00000 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 -0.00314 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 0.04966 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 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 C 1S -0.00031 0.00000 0.00000 0.00000 0.00000 17 2S 0.00349 -0.00044 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00185 0.00000 0.00000 19 2PY 0.00272 -0.00100 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00385 21 3S 0.00277 -0.00053 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00039 0.00000 0.00000 23 3PY 0.00088 -0.00049 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00229 25 4XX 0.00000 0.00001 0.00000 0.00000 0.00000 26 4YY -0.00007 -0.00007 0.00000 0.00000 0.00000 27 4ZZ -0.00007 0.00002 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 -0.00040 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00003 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00024 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00001 0.00000 -0.00001 -0.00005 0.00001 48 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 2S 0.00001 0.00000 -0.00001 -0.00005 0.00001 50 6 O 1S 0.00001 0.00000 -0.00010 0.00000 0.00000 51 2S -0.00023 -0.00012 0.00176 0.00000 0.00000 52 2PX -0.00073 -0.00046 0.00292 0.00000 0.00000 53 2PY 0.00015 -0.00006 0.00024 0.00000 0.00000 54 2PZ 0.00000 0.00000 0.00000 0.00283 0.00063 55 3S -0.00031 -0.00052 0.00210 0.00000 0.00000 56 3PX -0.00206 -0.00207 0.00094 0.00000 0.00000 57 3PY -0.00062 -0.00041 0.00102 0.00000 0.00000 58 3PZ 0.00000 0.00000 0.00000 0.00449 0.00112 59 4XX 0.00000 -0.00007 0.00003 0.00000 0.00000 60 4YY -0.00004 -0.00001 0.00002 0.00000 0.00000 61 4ZZ 0.00001 0.00002 -0.00001 0.00000 0.00000 62 4XY 0.00001 -0.00005 -0.00005 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00012 -0.00002 64 4YZ 0.00000 0.00000 0.00000 0.00015 -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 0.00048 -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 16 17 18 19 20 16 2 C 1S 2.05160 17 2S -0.01433 0.33366 18 2PX 0.00000 0.00000 0.34319 19 2PY 0.00000 0.00000 0.00000 0.43229 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.39660 21 3S -0.02625 0.19850 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.04658 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.05787 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.15088 25 4XX -0.00142 -0.00048 0.00000 0.00000 0.00000 26 4YY -0.00153 0.00104 0.00000 0.00000 0.00000 27 4ZZ -0.00086 -0.01279 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00020 -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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S -0.00001 0.00016 0.00046 0.00001 0.00021 48 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 2S -0.00001 0.00016 0.00046 0.00001 0.00021 50 6 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S 0.00000 -0.00003 -0.00007 -0.00009 0.00000 52 2PX 0.00000 -0.00004 0.00005 -0.00031 0.00000 53 2PY 0.00000 -0.00020 -0.00015 -0.00034 0.00000 54 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00014 55 3S -0.00001 -0.00005 -0.00229 0.00138 0.00000 56 3PX 0.00003 -0.00069 0.00023 -0.00311 0.00000 57 3PY 0.00013 -0.00371 -0.00215 -0.00298 0.00000 58 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00409 59 4XX 0.00000 0.00000 0.00002 -0.00003 0.00000 60 4YY 0.00000 -0.00004 0.00001 -0.00006 0.00000 61 4ZZ 0.00000 0.00000 0.00000 -0.00002 0.00000 62 4XY 0.00000 0.00005 0.00003 0.00019 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00003 64 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.01151 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 0.04232 0.01313 0.00000 72 3PY -0.00091 0.00797 0.01546 -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 0.00000 -0.00021 -0.00002 -0.00054 0.00000 81 2S 0.00023 -0.00380 -0.00084 -0.00753 0.00000 82 9 H 1S -0.00235 0.03787 0.05139 0.04715 0.00000 83 2S -0.00170 0.02055 0.02808 0.02790 0.00000 21 22 23 24 25 21 3S 0.22209 22 3PX 0.00000 0.03434 23 3PY 0.00000 0.00000 0.03244 24 3PZ 0.00000 0.00000 0.00000 0.17977 25 4XX -0.00200 0.00000 0.00000 0.00000 0.00269 26 4YY 0.00178 0.00000 0.00000 0.00000 -0.00040 27 4ZZ -0.00690 0.00000 0.00000 0.00000 -0.00008 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00008 0.00015 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 -0.00015 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 -0.00013 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00008 0.00000 46 4 H 1S 0.00015 0.00030 -0.00005 0.00009 0.00000 47 2S 0.00105 0.00142 -0.00010 0.00162 -0.00003 48 5 H 1S 0.00015 0.00030 -0.00005 0.00009 0.00000 49 2S 0.00105 0.00142 -0.00010 0.00163 -0.00003 50 6 O 1S -0.00013 0.00000 -0.00015 0.00000 0.00000 51 2S 0.00209 0.00034 0.00190 0.00000 0.00000 52 2PX -0.00023 0.00060 -0.00085 0.00000 0.00000 53 2PY -0.00424 0.00255 -0.00340 0.00000 0.00000 54 2PZ 0.00000 0.00000 0.00000 -0.00372 0.00000 55 3S 0.01210 -0.00314 0.00957 0.00000 -0.00013 56 3PX -0.00107 0.00070 -0.00274 0.00000 -0.00003 57 3PY -0.01627 0.00677 -0.00791 0.00000 -0.00015 58 3PZ 0.00000 0.00000 0.00000 -0.01913 0.00000 59 4XX -0.00001 0.00014 -0.00015 0.00000 0.00000 60 4YY -0.00064 0.00032 -0.00041 0.00000 0.00000 61 4ZZ -0.00005 -0.00005 -0.00012 0.00000 0.00000 62 4XY 0.00005 0.00006 0.00008 0.00000 -0.00001 63 4XZ 0.00000 0.00000 0.00000 0.00013 0.00000 64 4YZ 0.00000 0.00000 0.00000 -0.00013 0.00000 65 7 O 1S 0.00111 0.00058 -0.00039 0.00000 -0.00013 66 2S -0.01787 -0.00874 0.00434 0.00000 0.00290 67 2PX 0.00868 0.00665 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 -0.04938 -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 -0.00376 -0.00038 -0.00322 0.00000 0.00001 81 2S -0.01301 -0.00080 -0.00827 0.00000 0.00050 82 9 H 1S 0.04966 0.02322 0.01565 0.00000 0.00065 83 2S 0.03818 0.01629 0.01411 0.00000 0.00081 26 27 28 29 30 26 4YY 0.00111 27 4ZZ 0.00008 0.00119 28 4XY 0.00000 0.00000 0.00272 29 4XZ 0.00000 0.00000 0.00000 0.00126 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00117 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00001 0.00000 -0.00001 -0.00005 0.00001 48 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 2S 0.00001 0.00000 -0.00001 -0.00005 0.00001 50 6 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S 0.00001 0.00000 0.00000 0.00000 0.00000 52 2PX 0.00002 0.00000 0.00004 0.00000 0.00000 53 2PY 0.00003 0.00000 0.00003 0.00000 0.00000 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 3S 0.00017 0.00003 0.00005 0.00000 0.00000 56 3PX 0.00023 0.00000 0.00025 0.00000 0.00000 57 3PY 0.00047 0.00002 0.00028 0.00000 0.00000 58 3PZ 0.00000 0.00000 0.00000 0.00011 -0.00007 59 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YY 0.00000 0.00000 0.00001 0.00000 0.00000 61 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 4XY 0.00001 0.00000 0.00001 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 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 0.29192 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.47092 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 H 1S -0.00188 0.03317 0.02946 0.00000 0.07139 47 2S -0.00106 0.01619 0.01519 0.00000 0.04558 48 5 H 1S -0.00188 0.03316 0.02938 0.00000 0.07147 49 2S -0.00106 0.01617 0.01515 0.00000 0.04563 50 6 O 1S 0.00000 -0.00001 -0.00022 -0.00040 0.00000 51 2S -0.00001 0.00014 0.00455 0.00801 0.00000 52 2PX -0.00009 0.00491 0.00404 0.01978 0.00000 53 2PY -0.00020 0.01228 0.02155 0.02341 0.00000 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.00004 55 3S 0.00079 -0.01358 0.00648 0.00801 0.00000 56 3PX -0.00063 0.00628 -0.00058 0.02039 0.00000 57 3PY -0.00298 0.02915 0.02961 0.02034 0.00000 58 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00457 59 4XX -0.00001 0.00003 -0.00059 -0.00027 0.00000 60 4YY -0.00016 0.00280 0.00371 0.00201 0.00000 61 4ZZ 0.00000 -0.00017 -0.00025 -0.00025 0.00000 62 4XY -0.00013 0.00154 0.00014 0.00111 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00066 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00088 65 7 O 1S 0.00000 -0.00001 -0.00022 -0.00040 0.00000 66 2S -0.00001 0.00014 0.00455 0.00801 0.00000 67 2PX -0.00009 0.00491 0.00404 0.01978 0.00000 68 2PY -0.00020 0.01228 0.02155 0.02341 0.00000 69 2PZ 0.00000 0.00000 0.00000 0.00000 0.00004 70 3S 0.00079 -0.01358 0.00648 0.00801 0.00000 71 3PX -0.00063 0.00628 -0.00058 0.02039 0.00000 72 3PY -0.00298 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 H 1S 0.04170 0.01660 0.00000 0.02891 -0.00008 47 2S 0.02524 0.01266 0.00000 0.02088 -0.00002 48 5 H 1S 0.04171 0.01655 0.00000 0.02894 -0.00008 49 2S 0.02525 0.01261 0.00000 0.02090 -0.00003 50 6 O 1S 0.00105 0.00014 -0.00017 0.00000 0.00001 51 2S -0.01611 -0.00173 0.00083 0.00000 -0.00013 52 2PX 0.00283 -0.00114 0.00908 0.00000 -0.00040 53 2PY 0.00993 0.00799 0.00093 0.00000 0.00140 54 2PZ 0.00000 0.00000 0.00000 0.00865 0.00000 55 3S -0.05945 -0.00465 -0.00247 0.00000 -0.00151 56 3PX 0.00137 -0.00383 0.01202 0.00000 -0.00102 57 3PY 0.02209 0.01269 -0.00003 0.00000 0.00277 58 3PZ 0.00000 0.00000 0.00000 0.02080 0.00000 59 4XX 0.00030 -0.00070 -0.00011 0.00000 0.00000 60 4YY 0.00285 0.00164 0.00036 0.00000 0.00024 61 4ZZ 0.00004 -0.00011 0.00007 0.00000 -0.00001 62 4XY 0.00051 -0.00002 0.00010 0.00000 -0.00008 63 4XZ 0.00000 0.00000 0.00000 0.00017 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00065 0.00000 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 0.00865 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 H 1S -0.00140 0.00312 0.00000 0.00498 0.00000 47 2S -0.00261 0.00259 0.00000 0.00144 0.00000 48 5 H 1S -0.00140 0.00313 0.00000 0.00498 0.00000 49 2S -0.00262 0.00260 0.00000 0.00144 0.00000 50 6 O 1S -0.00008 0.00000 -0.00009 0.00000 0.00000 51 2S 0.00198 -0.00017 0.00196 0.00000 0.00000 52 2PX 0.00288 -0.00022 0.00082 0.00000 0.00000 53 2PY -0.00042 -0.00028 0.00462 0.00000 0.00000 54 2PZ 0.00000 0.00000 0.00000 0.00129 0.00155 55 3S 0.00611 -0.00151 0.00153 0.00000 0.00000 56 3PX 0.00389 -0.00114 0.00001 0.00000 0.00000 57 3PY -0.00068 -0.00156 0.00196 0.00000 0.00000 58 3PZ 0.00000 0.00000 0.00000 0.00248 0.00269 59 4XX -0.00021 0.00004 0.00000 0.00000 0.00000 60 4YY -0.00005 -0.00007 0.00033 0.00000 0.00000 61 4ZZ -0.00002 0.00002 -0.00005 0.00000 0.00000 62 4XY 0.00020 -0.00002 0.00001 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 -0.00005 -0.00006 64 4YZ 0.00000 0.00000 0.00000 0.00010 0.00015 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 -0.00156 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 H 1S 0.22389 47 2S 0.11774 0.17945 48 5 H 1S -0.00073 -0.01239 0.22390 49 2S -0.01239 -0.04743 0.11777 0.17957 50 6 O 1S 0.00000 0.00004 0.00000 0.00004 2.07541 51 2S -0.00005 -0.00071 -0.00005 -0.00071 -0.04166 52 2PX -0.00009 -0.00155 -0.00009 -0.00155 0.00000 53 2PY -0.00003 -0.00111 -0.00003 -0.00111 0.00000 54 2PZ -0.00013 -0.00395 -0.00013 -0.00396 0.00000 55 3S -0.00176 -0.00309 -0.00176 -0.00308 -0.04038 56 3PX -0.00169 -0.00440 -0.00169 -0.00440 0.00000 57 3PY -0.00056 -0.00339 -0.00056 -0.00339 0.00000 58 3PZ -0.00336 -0.01696 -0.00337 -0.01700 0.00000 59 4XX 0.00005 0.00033 0.00005 0.00033 -0.00060 60 4YY 0.00000 -0.00025 0.00000 -0.00025 -0.00043 61 4ZZ 0.00000 0.00005 0.00000 0.00005 -0.00038 62 4XY 0.00002 -0.00003 0.00002 -0.00003 0.00000 63 4XZ 0.00005 0.00017 0.00005 0.00017 0.00000 64 4YZ 0.00001 -0.00007 0.00001 -0.00007 0.00000 65 7 O 1S 0.00000 0.00004 0.00000 0.00004 0.00000 66 2S -0.00005 -0.00071 -0.00005 -0.00071 0.00000 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 -0.00395 -0.00013 -0.00396 0.00000 70 3S -0.00176 -0.00309 -0.00176 -0.00308 -0.00001 71 3PX -0.00169 -0.00440 -0.00169 -0.00440 0.00000 72 3PY -0.00056 -0.00339 -0.00056 -0.00339 0.00002 73 3PZ -0.00336 -0.01696 -0.00337 -0.01700 0.00000 74 4XX 0.00005 0.00033 0.00005 0.00033 0.00000 75 4YY 0.00000 -0.00025 0.00000 -0.00025 0.00000 76 4ZZ 0.00000 0.00005 0.00000 0.00005 0.00000 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 51 52 53 54 55 51 2S 0.50624 52 2PX 0.00000 0.53785 53 2PY 0.00000 0.00000 0.65997 54 2PZ 0.00000 0.00000 0.00000 0.83129 55 3S 0.44778 0.00000 0.00000 0.00000 0.72531 56 3PX 0.00000 0.13901 0.00000 0.00000 0.00000 57 3PY 0.00000 0.00000 0.21067 0.00000 0.00000 58 3PZ 0.00000 0.00000 0.00000 0.29908 0.00000 59 4XX 0.00178 0.00000 0.00000 0.00000 0.00158 60 4YY -0.00420 0.00000 0.00000 0.00000 -0.01161 61 4ZZ -0.00581 0.00000 0.00000 0.00000 -0.00751 62 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 7 O 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 66 2S 0.00000 0.00000 -0.00001 0.00000 0.00035 67 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 2PY -0.00001 0.00000 -0.00008 0.00000 -0.00108 69 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 3S 0.00035 0.00000 -0.00108 0.00000 0.00601 71 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 72 3PY -0.00055 0.00000 -0.00603 0.00000 -0.00520 73 3PZ 0.00000 0.00000 0.00000 0.00038 0.00000 74 4XX 0.00000 0.00000 0.00000 0.00000 -0.00001 75 4YY 0.00000 0.00000 0.00001 0.00000 -0.00027 76 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00001 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 56 57 58 59 60 56 3PX 0.14536 57 3PY 0.00000 0.26882 58 3PZ 0.00000 0.00000 0.43289 59 4XX 0.00000 0.00000 0.00000 0.00096 60 4YY 0.00000 0.00000 0.00000 -0.00013 0.00297 61 4ZZ 0.00000 0.00000 0.00000 0.00003 -0.00009 62 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 7 O 1S 0.00000 0.00002 0.00000 0.00000 0.00000 66 2S 0.00000 -0.00055 0.00000 0.00000 0.00000 67 2PX -0.00001 0.00000 0.00000 0.00000 0.00000 68 2PY 0.00000 -0.00603 0.00000 0.00000 0.00001 69 2PZ 0.00000 0.00000 0.00038 0.00000 0.00000 70 3S 0.00000 -0.00520 0.00000 -0.00001 -0.00027 71 3PX 0.00023 0.00000 0.00000 0.00000 0.00000 72 3PY 0.00000 -0.02492 0.00000 -0.00014 0.00002 73 3PZ 0.00000 0.00000 0.00362 0.00000 0.00000 74 4XX 0.00000 -0.00014 0.00000 0.00000 0.00000 75 4YY 0.00000 0.00002 0.00000 0.00000 0.00003 76 4ZZ 0.00000 0.00003 0.00000 0.00000 0.00000 77 4XY -0.00001 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 0.00001 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 61 62 63 64 65 61 4ZZ 0.00056 62 4XY 0.00000 0.00166 63 4XZ 0.00000 0.00000 0.00057 64 4YZ 0.00000 0.00000 0.00000 0.00149 65 7 O 1S 0.00000 0.00000 0.00000 0.00000 2.07541 66 2S 0.00000 0.00000 0.00000 0.00000 -0.04166 67 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 69 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 3S 0.00001 0.00000 0.00000 0.00000 -0.04038 71 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 72 3PY 0.00003 0.00000 0.00000 0.00000 0.00000 73 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 74 4XX 0.00000 0.00000 0.00000 0.00000 -0.00060 75 4YY 0.00000 0.00000 0.00000 0.00000 -0.00043 76 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00038 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 0.00002 0.00000 0.00000 0.00000 81 2S 0.00013 0.00007 0.00000 0.00000 0.00000 82 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00000 0.00000 0.00000 0.00017 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 0.83129 70 3S 0.44778 0.00000 0.00000 0.00000 0.72531 71 3PX 0.00000 0.13901 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 0.00000 0.00000 0.00000 0.00000 0.00001 81 2S 0.00003 0.00011 0.00016 0.00000 0.00004 82 9 H 1S -0.00006 -0.00015 -0.00001 0.00000 -0.00268 83 2S -0.00259 -0.00357 -0.00016 0.00000 -0.01452 71 72 73 74 75 71 3PX 0.14537 72 3PY 0.00000 0.26882 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 0.00003 0.00003 0.00000 0.00000 0.00000 81 2S 0.00090 0.00140 0.00000 -0.00001 0.00003 82 9 H 1S -0.00228 -0.00015 0.00000 0.00012 0.00000 83 2S -0.00941 -0.00042 0.00000 0.00040 0.00014 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 0.00000 0.00000 0.00000 0.21350 81 2S 0.00000 0.00000 0.00000 0.00000 0.09842 82 9 H 1S 0.00000 0.00002 0.00000 0.00000 0.00000 83 2S 0.00013 0.00007 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 0.11903 Gross orbital populations: 1 1 1 C 1S 1.99164 2 2S 0.70734 3 2PX 0.62356 4 2PY 0.77073 5 2PZ 0.64676 6 3S 0.44673 7 3PX 0.11215 8 3PY 0.16160 9 3PZ 0.44323 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 C 1S 1.99164 17 2S 0.70734 18 2PX 0.62356 19 2PY 0.77073 20 2PZ 0.64676 21 3S 0.44673 22 3PX 0.11215 23 3PY 0.16160 24 3PZ 0.44323 25 4XX 0.01375 26 4YY 0.00876 27 4ZZ -0.02655 28 4XY 0.02048 29 4XZ 0.00906 30 4YZ 0.00919 31 3 C 1S 1.99192 32 2S 0.71028 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 H 1S 0.54037 47 2S 0.31281 48 5 H 1S 0.54037 49 2S 0.31287 50 6 O 1S 1.99237 51 2S 0.90166 52 2PX 0.81651 53 2PY 0.95715 54 2PZ 1.13825 55 3S 1.00015 56 3PX 0.40190 57 3PY 0.56071 58 3PZ 0.69321 59 4XX 0.01052 60 4YY 0.00015 61 4ZZ -0.01463 62 4XY 0.01100 63 4XZ 0.00467 64 4YZ 0.00377 65 7 O 1S 1.99237 66 2S 0.90166 67 2PX 0.81651 68 2PY 0.95715 69 2PZ 1.13825 70 3S 1.00015 71 3PX 0.40190 72 3PY 0.56071 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 4.815479 0.635540 -0.059904 0.005250 0.005257 0.249932 2 C 0.635540 4.815480 -0.059904 0.005251 0.005256 -0.044222 3 C -0.059904 -0.059904 4.648230 0.362045 0.362004 0.263303 4 H 0.005250 0.005251 0.362045 0.638828 -0.072934 -0.042467 5 H 0.005257 0.005256 0.362004 -0.072934 0.639008 -0.042516 6 O 0.249932 -0.044222 0.263303 -0.042467 -0.042516 8.165643 7 O -0.044222 0.249932 0.263302 -0.042467 -0.042515 -0.040069 8 H 0.372818 -0.041709 0.006326 -0.000162 -0.000162 -0.034933 9 H -0.041709 0.372818 0.006326 -0.000162 -0.000162 0.002725 7 8 9 1 C -0.044222 0.372818 -0.041709 2 C 0.249932 -0.041709 0.372818 3 C 0.263302 0.006326 0.006326 4 H -0.042467 -0.000162 -0.000162 5 H -0.042515 -0.000162 -0.000162 6 O -0.040069 -0.034933 0.002725 7 O 8.165643 0.002725 -0.034933 8 H 0.002725 0.529374 0.000813 9 H -0.034933 0.000813 0.529374 Mulliken charges: 1 1 C 0.061559 2 C 0.061559 3 C 0.208273 4 H 0.146818 5 H 0.146764 6 O -0.477397 7 O -0.477397 8 H 0.164910 9 H 0.164910 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.226469 2 C 0.226468 3 C 0.501856 6 O -0.477397 7 O -0.477397 APT charges: 1 1 C 0.240976 2 C 0.240976 3 C 0.778160 4 H -0.080946 5 H -0.081062 6 O -0.631732 7 O -0.631732 8 H 0.082680 9 H 0.082679 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.323656 2 C 0.323655 3 C 0.616152 6 O -0.631732 7 O -0.631732 Electronic spatial extent (au): = 298.1004 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5849 Y= 0.0000 Z= 0.0008 Tot= 0.5849 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.1249 YY= -30.9153 ZZ= -29.4399 XY= 0.0000 XZ= 0.0005 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7018 YY= -3.0886 ZZ= -1.6132 XY= 0.0000 XZ= 0.0005 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.5826 YYY= -0.0001 ZZZ= -0.0022 XYY= 6.3306 XXY= 0.0001 XXZ= -0.0008 XZZ= -3.4844 YZZ= 0.0000 YYZ= 0.0010 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -167.5170 YYYY= -155.9852 ZZZZ= -33.6552 XXXY= 0.0001 XXXZ= 0.0046 YYYX= -0.0001 YYYZ= 0.0000 ZZZX= -0.0031 ZZZY= 0.0002 XXYY= -47.2363 XXZZ= -36.6948 YYZZ= -32.2129 XXYZ= -0.0001 YYXZ= -0.0004 ZZXY= 0.0000 N-N= 1.773464703710D+02 E-N=-9.797045719442D+02 KE= 2.647843061230D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176724 29.026823 2 O -19.176721 29.026993 3 O -10.293185 15.888617 4 O -10.234368 15.873613 5 O -10.233458 15.887531 6 O -1.107626 2.295342 7 O -1.013732 2.786321 8 O -0.770243 1.766523 9 O -0.649675 1.924988 10 O -0.614698 1.770092 11 O -0.538740 1.341621 12 O -0.501862 1.253865 13 O -0.451662 1.616615 14 O -0.443384 1.787928 15 O -0.389208 2.026141 16 O -0.357472 2.535427 17 O -0.353814 1.352000 18 O -0.347465 2.236405 19 O -0.191976 1.995308 20 V 0.042419 1.664939 21 V 0.112055 1.840111 22 V 0.118616 1.008537 23 V 0.129507 1.348584 24 V 0.143845 1.909445 25 V 0.165972 1.422622 26 V 0.167023 1.107923 27 V 0.190028 2.555734 28 V 0.327813 1.716750 29 V 0.391419 2.440672 30 V 0.483860 1.792969 31 V 0.518110 1.930684 32 V 0.526153 2.582189 33 V 0.546606 2.673568 34 V 0.585893 1.861135 35 V 0.605872 2.605319 36 V 0.622588 2.152749 37 V 0.670711 2.040778 38 V 0.730504 2.069405 39 V 0.813395 2.639821 40 V 0.813476 2.564875 41 V 0.829087 2.799633 42 V 0.868553 2.450712 43 V 0.899616 2.675307 44 V 0.970042 3.538363 45 V 1.000432 2.407175 46 V 1.032085 2.468180 47 V 1.058352 2.711879 48 V 1.064793 3.192328 49 V 1.137061 2.683808 50 V 1.212420 2.708585 51 V 1.344269 3.220571 52 V 1.389425 2.541249 53 V 1.401979 2.492497 54 V 1.456335 2.705912 55 V 1.511590 2.854726 56 V 1.575884 2.707608 57 V 1.694893 2.857712 58 V 1.704700 2.715779 59 V 1.892674 3.538114 60 V 1.908060 3.769508 61 V 1.935329 3.487306 62 V 1.973125 3.349176 63 V 1.981749 3.725552 64 V 2.041032 3.725992 65 V 2.185633 3.700329 66 V 2.202676 3.900791 67 V 2.212773 3.449362 68 V 2.219679 3.422868 69 V 2.368026 3.618267 70 V 2.426290 3.728117 71 V 2.547933 4.371564 72 V 2.550060 3.799375 73 V 2.673935 4.398910 74 V 2.730935 4.887190 75 V 2.736044 4.359413 76 V 2.857939 4.565463 77 V 2.906014 4.700550 78 V 3.104386 4.803463 79 V 3.928346 10.624489 80 V 4.016957 11.007284 81 V 4.148086 10.351236 82 V 4.294239 10.115832 83 V 4.342262 10.010257 Total kinetic energy from orbitals= 2.647843061229D+02 Exact polarizability: 40.348 0.000 37.587 0.000 0.000 21.920 Approx polarizability: 51.772 0.000 68.670 0.002 -0.001 30.047 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 --- -110.4690 -15.3696 -1.4254 -0.0019 -0.0015 -0.0009 Low frequencies --- 10.4073 514.6137 712.6048 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 5.2548491 3.9426048 24.0056461 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 -- -110.4552 514.6137 712.6048 Red. masses -- 2.7311 4.6903 1.1929 Frc consts -- 0.0196 0.7318 0.3569 IR Inten -- 9.3514 0.0000 55.1214 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.10 0.00 0.00 0.34 0.00 0.00 0.09 2 6 0.00 0.00 0.10 0.00 0.00 -0.34 0.00 0.00 0.09 3 6 0.00 0.00 0.19 0.00 0.00 0.00 0.00 0.00 -0.02 4 1 -0.40 0.00 0.48 0.00 -0.08 0.00 -0.02 0.00 -0.01 5 1 0.40 0.00 0.48 0.00 0.08 0.00 0.02 0.00 -0.01 6 8 0.00 0.00 -0.19 0.00 0.00 -0.19 0.00 0.00 -0.02 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 -- 726.1062 777.3086 888.3124 Red. masses -- 8.1048 1.2511 9.0507 Frc consts -- 2.5176 0.4454 4.2079 IR Inten -- 3.7429 0.0000 9.2197 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 6 -0.17 -0.02 0.00 0.00 0.00 -0.10 -0.22 0.34 0.00 3 6 0.21 0.00 0.00 0.00 0.00 0.00 0.00 -0.32 0.00 4 1 0.31 0.00 -0.02 0.00 0.01 0.00 0.00 0.05 0.00 5 1 0.31 0.00 0.02 0.00 -0.01 0.00 0.00 0.05 0.00 6 8 0.01 0.45 0.00 0.00 0.00 0.01 0.29 -0.16 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 0.31 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 -- 943.4998 1014.5051 1018.8760 Red. masses -- 3.3714 5.5103 5.6541 Frc consts -- 1.7683 3.3414 3.4582 IR Inten -- 105.1355 11.5135 8.7414 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.04 0.00 0.35 0.04 0.00 -0.24 -0.01 0.00 2 6 0.06 0.04 0.00 -0.35 0.04 0.00 -0.24 0.01 0.00 3 6 0.00 0.31 0.00 0.00 0.20 0.00 0.49 0.00 0.00 4 1 0.00 0.40 0.00 0.00 -0.24 0.00 0.46 0.00 0.01 5 1 0.00 0.40 0.00 0.00 -0.24 0.00 0.46 0.00 -0.01 6 8 0.01 -0.20 0.00 -0.20 -0.08 0.00 -0.02 -0.16 0.00 7 8 -0.01 -0.20 0.00 0.20 -0.08 0.00 -0.02 0.16 0.00 8 1 -0.35 0.35 0.00 0.49 -0.12 0.00 -0.29 0.03 0.00 9 1 0.35 0.35 0.00 -0.49 -0.12 0.00 -0.29 -0.03 0.00 10 11 12 A A A Frequencies -- 1130.7463 1153.4006 1204.0801 Red. masses -- 1.7067 1.4907 1.0374 Frc consts -- 1.2857 1.1684 0.8861 IR Inten -- 34.9350 10.8208 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.07 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 2 6 0.10 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.01 3 6 0.08 0.00 0.00 0.00 0.00 0.19 0.00 0.00 0.00 4 1 0.07 0.00 0.01 0.65 0.00 -0.25 0.00 0.71 0.00 5 1 0.07 0.00 -0.01 -0.65 0.00 -0.25 0.00 -0.71 0.00 6 8 -0.09 0.05 0.00 0.00 0.00 -0.06 0.00 0.00 -0.03 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 -- 1212.9348 1312.9069 1471.5154 Red. masses -- 2.4571 1.2790 1.3740 Frc consts -- 2.1299 1.2989 1.7530 IR Inten -- 184.7012 2.1016 9.0084 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.01 0.00 0.08 -0.06 0.00 0.06 -0.04 0.00 2 6 -0.12 -0.01 0.00 -0.08 -0.06 0.00 -0.06 -0.04 0.00 3 6 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 4 1 -0.08 0.00 -0.02 0.00 -0.31 0.00 0.00 0.66 0.00 5 1 -0.08 0.00 0.02 0.00 -0.31 0.00 0.00 0.67 0.00 6 8 0.18 0.02 0.00 0.02 0.03 0.00 -0.05 0.02 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 -- 1580.4851 1711.0001 3015.4280 Red. masses -- 1.1006 5.9099 1.0529 Frc consts -- 1.6198 10.1936 5.6408 IR Inten -- 9.6754 33.6410 103.5411 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.07 0.46 0.00 0.00 0.00 0.00 2 6 0.01 0.00 0.00 -0.07 -0.46 0.00 0.00 0.00 0.00 3 6 -0.09 0.00 0.00 -0.03 0.00 0.00 -0.06 0.00 0.00 4 1 0.57 0.00 -0.42 -0.03 0.00 -0.01 0.38 0.00 0.59 5 1 0.57 0.00 0.42 -0.03 0.00 0.01 0.38 0.00 -0.60 6 8 -0.01 -0.01 0.00 0.03 -0.04 0.00 0.00 0.00 0.00 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 -- 3051.9152 3302.3262 3327.8391 Red. masses -- 1.1202 1.0884 1.1131 Frc consts -- 6.1473 6.9933 7.2632 IR Inten -- 82.5838 1.6365 1.4177 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.04 0.04 0.00 -0.05 -0.05 0.00 2 6 0.00 0.00 0.00 -0.04 0.04 0.00 -0.05 0.05 0.00 3 6 0.00 0.00 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.40 0.00 0.58 0.00 0.00 0.00 0.00 0.00 -0.01 5 1 -0.40 0.00 0.58 0.00 0.00 0.00 0.00 0.00 0.01 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 8 and mass 15.99491 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 -- 202.83647 210.56971 401.69808 X 0.00002 1.00000 -0.00005 Y 1.00000 -0.00002 0.00000 Z 0.00000 0.00005 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.42701 0.41133 0.21562 Rotational constants (GHZ): 8.89752 8.57075 4.49278 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: 740.41 1025.28 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 2461.74 4338.52 4391.02 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 0.141877D+13 12.151913 27.980814 Vib (Bot) 0.389011D-31 -31.410038 -72.324286 Vib (Bot) 1 0.315207D+00 -0.501405 -1.154527 Vib (V=0) 0.125951D+01 0.100201 0.230721 Vib (V=0) 1 0.109106D+01 0.037850 0.087152 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.240240D+08 7.380645 16.994563 Rotational 0.468886D+05 4.671067 10.755530 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000098075 0.000019187 0.000003933 2 6 0.000098404 -0.000019518 -0.000001689 3 6 -0.000694969 0.000000027 0.000000318 4 1 0.000050118 -0.000000648 -0.000030682 5 1 0.000050291 0.000000911 0.000032792 6 8 0.000179954 -0.000162068 -0.000003968 7 8 0.000180604 0.000162189 -0.000000926 8 1 0.000018746 -0.000048246 0.000000539 9 1 0.000018776 0.000048166 -0.000000317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000694969 RMS 0.000153122 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000367166 RMS 0.000102425 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 0.02165 0.03452 0.08517 Eigenvalues --- 0.09265 0.10397 0.10545 0.11525 0.12168 Eigenvalues --- 0.20550 0.26112 0.26610 0.29717 0.31850 Eigenvalues --- 0.34472 0.38261 0.38530 0.39284 0.42938 Eigenvalues --- 0.59312 Eigenvalue 1 is -1.39D-03 should be greater than 0.000000 Eigenvector: D11 D14 D13 D10 D9 1 -0.36933 0.36933 0.36919 -0.36919 -0.36914 D12 D7 D5 D6 D8 1 0.36913 -0.23243 0.23243 0.18189 -0.18189 Angle between quadratic step and forces= 46.33 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00042812 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51070 -0.00014 0.00000 -0.00016 -0.00016 2.51054 R2 2.62206 0.00007 0.00000 -0.00003 -0.00003 2.62203 R3 2.03765 -0.00002 0.00000 -0.00006 -0.00006 2.03759 R4 2.62206 0.00007 0.00000 -0.00003 -0.00003 2.62203 R5 2.03764 -0.00002 0.00000 -0.00006 -0.00006 2.03759 R6 2.07704 0.00000 0.00000 -0.00012 -0.00012 2.07693 R7 2.07708 0.00000 0.00000 -0.00007 -0.00007 2.07702 R8 2.70375 0.00013 0.00000 0.00047 0.00047 2.70421 R9 2.70375 0.00013 0.00000 0.00047 0.00047 2.70421 A1 1.93376 -0.00006 0.00000 -0.00019 -0.00019 1.93357 A2 2.31405 -0.00002 0.00000 -0.00019 -0.00019 2.31386 A3 2.03538 0.00008 0.00000 0.00037 0.00037 2.03575 A4 1.93376 -0.00006 0.00000 -0.00019 -0.00019 1.93357 A5 2.31405 -0.00002 0.00000 -0.00019 -0.00019 2.31386 A6 2.03538 0.00008 0.00000 0.00037 0.00037 2.03575 A7 1.92452 0.00005 0.00000 0.00102 0.00102 1.92553 A8 1.91381 0.00008 0.00000 0.00003 0.00003 1.91384 A9 1.91382 0.00008 0.00000 0.00002 0.00002 1.91384 A10 1.91382 0.00008 0.00000 0.00002 0.00002 1.91384 A11 1.91381 0.00008 0.00000 0.00003 0.00003 1.91384 A12 1.88359 -0.00037 0.00000 -0.00117 -0.00117 1.88243 A13 1.83684 0.00024 0.00000 0.00077 0.00077 1.83761 A14 1.83684 0.00024 0.00000 0.00077 0.00077 1.83761 D1 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D2 3.14150 0.00000 0.00000 -0.00012 -0.00012 3.14138 D3 -3.14147 0.00000 0.00000 0.00009 0.00009 -3.14138 D4 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D5 0.00038 0.00000 0.00000 0.00044 0.00044 0.00082 D6 -3.14128 0.00000 0.00000 0.00033 0.00033 -3.14095 D7 -0.00044 0.00000 0.00000 -0.00038 -0.00038 -0.00082 D8 3.14126 0.00000 0.00000 -0.00031 -0.00031 3.14095 D9 -2.08451 0.00008 0.00000 -0.00001 -0.00001 -2.08452 D10 2.08322 -0.00008 0.00000 -0.00130 -0.00130 2.08192 D11 -0.00064 0.00000 0.00000 -0.00066 -0.00066 -0.00130 D12 2.08453 -0.00008 0.00000 -0.00001 -0.00001 2.08452 D13 -2.08321 0.00008 0.00000 0.00128 0.00128 -2.08192 D14 0.00066 0.00000 0.00000 0.00064 0.00064 0.00130 Item Value Threshold Converged? Maximum Force 0.000367 0.000450 YES RMS Force 0.000102 0.000300 YES Maximum Displacement 0.001348 0.001800 YES RMS Displacement 0.000428 0.001200 YES Predicted change in Energy=-6.572226D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3286 -DE/DX = -0.0001 ! ! R2 R(1,6) 1.3875 -DE/DX = 0.0001 ! ! R3 R(1,8) 1.0783 -DE/DX = 0.0 ! ! R4 R(2,7) 1.3875 -DE/DX = 0.0001 ! ! R5 R(2,9) 1.0783 -DE/DX = 0.0 ! ! R6 R(3,4) 1.0991 -DE/DX = 0.0 ! ! R7 R(3,5) 1.0991 -DE/DX = 0.0 ! ! R8 R(3,6) 1.4308 -DE/DX = 0.0001 ! ! R9 R(3,7) 1.4308 -DE/DX = 0.0001 ! ! A1 A(2,1,6) 110.796 -DE/DX = -0.0001 ! ! A2 A(2,1,8) 132.5852 -DE/DX = 0.0 ! ! A3 A(6,1,8) 116.6188 -DE/DX = 0.0001 ! ! A4 A(1,2,7) 110.7961 -DE/DX = -0.0001 ! ! A5 A(1,2,9) 132.5851 -DE/DX = 0.0 ! ! A6 A(7,2,9) 116.6187 -DE/DX = 0.0001 ! ! A7 A(4,3,5) 110.2668 -DE/DX = 0.0001 ! ! A8 A(4,3,6) 109.6535 -DE/DX = 0.0001 ! ! A9 A(4,3,7) 109.6538 -DE/DX = 0.0001 ! ! A10 A(5,3,6) 109.6538 -DE/DX = 0.0001 ! ! A11 A(5,3,7) 109.6533 -DE/DX = 0.0001 ! ! A12 A(6,3,7) 107.922 -DE/DX = -0.0004 ! ! A13 A(1,6,3) 105.2429 -DE/DX = 0.0002 ! ! A14 A(2,7,3) 105.2429 -DE/DX = 0.0002 ! ! D1 D(6,1,2,7) 0.0024 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.9948 -DE/DX = 0.0 ! ! D3 D(8,1,2,7) -179.993 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.0006 -DE/DX = 0.0 ! ! D5 D(2,1,6,3) 0.0217 -DE/DX = 0.0 ! ! D6 D(8,1,6,3) -179.9821 -DE/DX = 0.0 ! ! D7 D(1,2,7,3) -0.0254 -DE/DX = 0.0 ! ! D8 D(9,2,7,3) 179.9809 -DE/DX = 0.0 ! ! D9 D(4,3,6,1) -119.4338 -DE/DX = 0.0001 ! ! D10 D(5,3,6,1) 119.3599 -DE/DX = -0.0001 ! ! D11 D(7,3,6,1) -0.0367 -DE/DX = 0.0 ! ! D12 D(4,3,7,2) 119.4349 -DE/DX = -0.0001 ! ! D13 D(5,3,7,2) -119.3589 -DE/DX = 0.0001 ! ! D14 D(6,3,7,2) 0.0381 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-282|Freq|RB3LYP|6-31G(d)|C3H4O2|LO915|22-Ma r-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G (d) Freq||dioxole B3LYP||0,1|C,0.9830668885,0.6643382575,0.0000536813| C,0.9831161472,-0.6642648043,0.0000779616|C,-1.1558152978,-0.000043875 2,0.0001069753|H,-1.7845364667,-0.0000584343,-0.9014382173|H,-1.783774 2805,-0.0000778047,0.9022087625|O,-0.3140902387,1.1569246398,-0.000246 8212|O,-0.314004194,-1.1569490129,-0.0002595508|H,1.7769437555,1.39402 12065,0.000154844|H,1.7770476864,-1.3938881726,0.0001973646||Version=E M64W-G09RevD.01|State=1-A|HF=-267.1102186|RMSD=1.754e-009|RMSF=1.531e- 004|ZeroPoint=0.0685054|Thermal=0.0721146|Dipole=0.2301225,0.0000093,0 .0003106|DipoleDeriv=0.5833532,-0.3735936,0.0001567,-0.3317862,0.26843 63,-0.0000828,0.0001436,-0.0001999,-0.1288608,0.5833004,0.3736165,0.00 01619,0.3318093,0.2684889,0.0000729,0.0001301,0.0002283,-0.1288612,1.1 178258,0.0000219,-0.0003315,0.0000217,0.5347006,0.0000034,-0.0004806,0 .0000042,0.6819532,-0.1284329,-0.0000059,-0.0720825,-0.0000051,0.04077 61,-0.000002,-0.1416237,-0.0000038,-0.1551807,-0.1284049,-0.0000069,0. 0720486,-0.000008,0.0407426,0.0000037,0.1417968,0.0000066,-0.1555238,- 1.026875,0.3739061,0.0000435,-0.1541888,-0.6433378,0.0001957,0.000051, 0.0002342,-0.2249822,-1.0268582,-0.3739343,0.0000533,0.1541609,-0.6433 545,-0.0001937,0.0000451,-0.0002623,-0.2249823,0.0130486,-0.0304252,-0 .0000236,-0.0406066,0.0667714,0.0000019,-0.000034,-0.0000077,0.1682189 ,0.013043,0.0304214,-0.0000265,0.0406028,0.0667764,0.000001,-0.0000283 ,0.0000005,0.1682189|Polar=40.3477891,0.0001161,37.5874982,0.0004352,- 0.0002997,21.9201789|PG=C01 [X(C3H4O2)]|NImag=1||0.61523066,0.15251913 ,0.93821707,0.00008051,-0.00000629,0.08414985,-0.05912189,-0.02361744, 0.00001472,0.61525335,0.02365421,-0.55610479,0.00001834,-0.15254337,0. 93819425,0.00001596,-0.00000384,-0.04779677,0.00008842,-0.00001208,0.0 8414977,-0.05150680,-0.02895866,-0.00000226,-0.05151356,0.02895415,-0. 00000180,0.62820552,-0.05962280,0.00871234,-0.00002934,0.05961828,0.00 871893,0.00003191,0.00000995,0.35206172,-0.00001803,-0.00000149,0.0004 3422,-0.00001984,0.00000264,0.00043426,0.00009777,-0.00000193,0.634752 15,-0.00017563,-0.00136402,-0.00023563,-0.00017544,0.00136447,-0.00023 609,-0.12278430,-0.00000177,-0.10315754,0.14265288,0.00517650,-0.00436 552,-0.00401596,-0.00517629,-0.00436608,0.00401570,-0.00000175,-0.0478 6260,-0.00000226,0.00000212,0.06054851,0.00091483,0.00070285,-0.001588 70,0.00091490,-0.00070289,-0.00158869,-0.10988514,-0.00000236,-0.24206 028,0.12266776,0.00000300,0.24249359,-0.00016970,-0.00136149,0.0002288 0,-0.00016932,0.00136166,0.00022893,-0.12259169,-0.00000403,0.10302001 ,0.01265868,0.00000032,-0.01413506,0.14242116,0.00519008,-0.00435912,0 .00402162,-0.00518964,-0.00435912,-0.00402186,-0.00000409,-0.04784893, 0.00000575,0.00000012,0.00691968,-0.00000036,0.00000407,0.06055840,-0. 00090425,-0.00070739,-0.00159002,-0.00090430,0.00070720,-0.00159004,0. 10973848,0.00000608,-0.24220198,0.01410327,0.00000071,-0.02339940,-0.1 2255904,-0.00000635,0.24266316,-0.22028847,0.09394479,-0.00002730,-0.0 7640314,0.03558604,-0.00003543,-0.13618453,-0.03477380,0.00004266,-0.0 1554972,-0.03131835,-0.00034357,-0.01553677,-0.03131525,0.00036629,0.4 3672413,0.05007402,-0.12773125,0.00003396,0.03695887,-0.04114166,0.000 00901,-0.02133132,-0.13389503,0.00003822,-0.01428740,-0.00594591,-0.00 587991,-0.01430118,-0.00596311,0.00590429,-0.03066462,0.35597283,-0.00 003487,0.00003459,-0.02610633,-0.00002873,0.00000752,0.01694363,0.0000 2773,0.00005486,-0.07748462,-0.01601123,-0.01793450,0.01326506,0.01604 837,0.01795555,0.01325383,-0.00000522,-0.00010820,0.05910668,-0.076397 56,-0.03558848,-0.00003309,-0.22027717,-0.09395150,-0.00003022,-0.1361 8916,0.03477423,0.00004467,-0.01555304,0.03131749,-0.00034341,-0.01554 042,0.03131482,0.00036743,0.04706918,0.01595669,0.00000354,0.43671942, -0.03696130,-0.04114695,-0.00000999,-0.05008073,-0.12774192,-0.0000351 8,0.02133178,-0.13389152,-0.00004065,0.01428660,-0.00594218,0.00587966 ,0.01430068,-0.00596006,-0.00590454,-0.01594937,-0.05115657,-0.0000084 6,0.03066953,0.35597790,-0.00002954,-0.00000510,0.01694355,-0.00003855 ,-0.00003847,-0.02610636,0.00002724,-0.00005886,-0.07748459,-0.0160121 6,0.01793333,0.01326556,0.01605028,-0.01795443,0.01325333,0.00000601,0 .00000867,-0.00590794,-0.00000363,0.00011305,0.05910679,-0.21525363,-0 .15368052,-0.00002764,0.00768448,0.00189410,0.00000195,-0.00371809,0.0 0492623,-0.00000466,-0.00053669,-0.00089841,0.00010483,-0.00053594,-0. 00089703,-0.00010396,-0.02265175,-0.01940830,0.00000121,0.00282096,0.0 0299724,-0.00000078,0.23243681,-0.16138347,-0.21029176,-0.00001642,-0. 02135280,-0.00293146,-0.00000477,0.00437561,-0.00299711,0.00000069,0.0 0017925,0.00050699,-0.00009765,0.00017891,0.00050613,0.00009747,0.0132 7718,0.01344894,-0.00000031,-0.00121288,-0.00358809,0.00000164,0.16550 244,0.20577828,-0.00002679,-0.00001486,-0.02318925,0.00000362,-0.00000 040,-0.00125655,-0.00000102,-0.00000365,0.00180542,-0.00055916,-0.0005 4628,-0.00019358,0.00055886,0.00054641,-0.00019444,-0.00000016,-0.0000 0337,-0.00162545,-0.00000439,0.00000249,0.00855512,0.00002883,0.000019 53,0.01786545,0.00768303,-0.00189331,0.00000190,-0.21527731,0.15368022 ,-0.00003170,-0.00371739,-0.00492628,-0.00000503,-0.00053675,0.0008983 5,0.00010485,-0.00053599,0.00089693,-0.00010392,0.00282110,-0.00299677 ,-0.00000081,-0.02265221,0.01940557,0.00000112,-0.00024615,0.00043578, 0.00000022,0.23246167,0.02135364,-0.00293002,0.00000409,0.16138312,-0. 21026816,0.00002112,-0.00437566,-0.00299781,-0.00000098,-0.00017937,0. 00050710,0.00009767,-0.00017894,0.00050613,-0.00009747,0.00121337,-0.0 0358825,-0.00000105,-0.01327990,0.01344939,0.00000018,-0.00043576,-0.0 0043192,0.00000012,-0.16550049,0.20575354,0.00000219,0.00000153,-0.001 25655,-0.00003024,0.00001814,-0.02318925,-0.00000101,0.00000329,0.0018 0542,-0.00055923,0.00054627,-0.00019358,0.00055886,-0.00054633,-0.0001 9444,-0.00000327,-0.00000267,0.00855514,-0.00000089,0.00000362,-0.0016 2546,0.00000022,-0.00000017,-0.00176672,0.00003337,-0.00002367,0.01786 544||-0.00009807,-0.00001919,-0.00000393,-0.00009840,0.00001952,0.0000 0169,0.00069497,-0.00000003,-0.00000032,-0.00005012,0.00000065,0.00003 068,-0.00005029,-0.00000091,-0.00003279,-0.00017995,0.00016207,0.00000 397,-0.00018060,-0.00016219,0.00000093,-0.00001875,0.00004825,-0.00000 054,-0.00001878,-0.00004817,0.00000032|||@ HUMANKIND PERIODICALLY GOES THROUGH A SPEEDUP OF ITS AFFAIRS, THEREBY EXPERIENCING THE RACE BETWEEN THE RENEWABLE VITALITY OF THE LIVING, AND THE BECKONING VITIATION OF DECADENCE. IN THIS PERIODIC RACE, ANY PAUSE BECOMES A LUXURY. ONLY THEN CAN ONE REFLECT THAT ALL IS PERMITTED; ALL IS POSSIBLE. -- THE APOCRYPHA OF MUAD'DIB CHILDREN OF DUNE, BY FRANK HERBERT 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 Thu Mar 22 11:34:28 2018.