Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10023572/Gau-18434.inp" -scrdir="/home/scan-user-1/run/10023572/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 18435. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 1-Dec-2016 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.3146610.cx1b/rwf ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine po p=full gfprint ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ----------------------------- DEC1 HLY ex2 dioxole OPT 631G ----------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.0064 -0.6717 0.0002 H 1.74016 -1.44824 -0.00053 C 1.00499 0.67361 -0.00005 H 1.7372 1.45163 0.00027 O -0.30883 1.166 -0.0001 O -0.30646 -1.16666 -0.00012 C -1.18355 -0.00109 0.00007 H -1.76147 -0.00137 -0.93316 H -1.76065 -0.00166 0.93385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0684 estimate D2E/DX2 ! ! R2 R(1,3) 1.3453 estimate D2E/DX2 ! ! R3 R(1,6) 1.4031 estimate D2E/DX2 ! ! R4 R(3,4) 1.0684 estimate D2E/DX2 ! ! R5 R(3,5) 1.4031 estimate D2E/DX2 ! ! R6 R(5,7) 1.4585 estimate D2E/DX2 ! ! R7 R(6,7) 1.4587 estimate D2E/DX2 ! ! R8 R(7,8) 1.0977 estimate D2E/DX2 ! ! R9 R(7,9) 1.0977 estimate D2E/DX2 ! ! A1 A(2,1,3) 136.6828 estimate D2E/DX2 ! ! A2 A(2,1,6) 112.7204 estimate D2E/DX2 ! ! A3 A(3,1,6) 110.5967 estimate D2E/DX2 ! ! A4 A(1,3,4) 136.6773 estimate D2E/DX2 ! ! A5 A(1,3,5) 110.6051 estimate D2E/DX2 ! ! A6 A(4,3,5) 112.7176 estimate D2E/DX2 ! ! A7 A(3,5,7) 106.3062 estimate D2E/DX2 ! ! A8 A(1,6,7) 106.3045 estimate D2E/DX2 ! ! A9 A(5,7,6) 106.1875 estimate D2E/DX2 ! ! A10 A(5,7,8) 108.4126 estimate D2E/DX2 ! ! A11 A(5,7,9) 108.4099 estimate D2E/DX2 ! ! A12 A(6,7,8) 108.4363 estimate D2E/DX2 ! ! A13 A(6,7,9) 108.4093 estimate D2E/DX2 ! ! A14 A(8,7,9) 116.5144 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -0.1043 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 179.9334 estimate D2E/DX2 ! ! D3 D(6,1,3,4) 179.9817 estimate D2E/DX2 ! ! D4 D(6,1,3,5) 0.0195 estimate D2E/DX2 ! ! D5 D(2,1,6,7) -179.9638 estimate D2E/DX2 ! ! D6 D(3,1,6,7) -0.0278 estimate D2E/DX2 ! ! D7 D(1,3,5,7) -0.0026 estimate D2E/DX2 ! ! D8 D(4,3,5,7) -179.9746 estimate D2E/DX2 ! ! D9 D(3,5,7,6) -0.0141 estimate D2E/DX2 ! ! D10 D(3,5,7,8) -116.355 estimate D2E/DX2 ! ! D11 D(3,5,7,9) 116.2941 estimate D2E/DX2 ! ! D12 D(1,6,7,5) 0.0251 estimate D2E/DX2 ! ! D13 D(1,6,7,8) 116.35 estimate D2E/DX2 ! ! D14 D(1,6,7,9) -116.2836 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 1.006405 -0.671701 0.000199 2 1 0 1.740163 -1.448243 -0.000530 3 6 0 1.004991 0.673613 -0.000051 4 1 0 1.737199 1.451633 0.000266 5 8 0 -0.308830 1.166004 -0.000104 6 8 0 -0.306458 -1.166664 -0.000117 7 6 0 -1.183552 -0.001091 0.000074 8 1 0 -1.761472 -0.001373 -0.933158 9 1 0 -1.760647 -0.001659 0.933852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.068372 0.000000 3 C 1.345315 2.245607 0.000000 4 H 2.245575 2.899878 1.068384 0.000000 5 O 2.259868 3.321545 1.403059 2.065870 0.000000 6 O 1.403067 2.065900 2.259761 3.321447 2.332669 7 C 2.290334 3.262263 2.290185 3.262084 1.458509 8 H 2.996938 3.901881 2.996600 3.901693 2.084113 9 H 2.996204 3.901454 2.996151 3.901098 2.084103 6 7 8 9 6 O 0.000000 7 C 1.458717 0.000000 8 H 2.084595 1.097686 0.000000 9 H 2.084275 1.097716 1.867010 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 1.006404 -0.671703 0.000199 2 1 0 1.740160 -1.448247 -0.000530 3 6 0 1.004992 0.673611 -0.000051 4 1 0 1.737202 1.451629 0.000266 5 8 0 -0.308828 1.166005 -0.000104 6 8 0 -0.306460 -1.166663 -0.000117 7 6 0 -1.183552 -0.001089 0.000074 8 1 0 -1.761472 -0.001369 -0.933158 9 1 0 -1.760647 -0.001655 0.933852 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6816173 8.3713296 4.3919360 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.901827053809 -1.269335066266 0.000376353878 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 1.901827053809 -1.269335066266 0.000376353878 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 1.901827053809 -1.269335066266 0.000376353878 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.901827053809 -1.269335066266 0.000376353878 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 3.288425686018 -2.736789645300 -0.001001256473 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 3.288425686018 -2.736789645300 -0.001001256473 0.1612777588D+00 0.1000000000D+01 Atom C3 Shell 7 S 6 bf 18 - 18 1.899160240060 1.272939961993 -0.000096077655 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 8 SP 3 bf 19 - 22 1.899160240060 1.272939961993 -0.000096077655 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 9 SP 1 bf 23 - 26 1.899160240060 1.272939961993 -0.000096077655 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 10 D 1 bf 27 - 32 1.899160240060 1.272939961993 -0.000096077655 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 11 S 3 bf 33 - 33 3.282835873745 2.743181825603 0.000502965529 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 12 S 1 bf 34 - 34 3.282835873745 2.743181825603 0.000502965529 0.1612777588D+00 0.1000000000D+01 Atom O5 Shell 13 S 6 bf 35 - 35 -0.583599712749 2.203429238182 -0.000196233140 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 O5 Shell 14 SP 3 bf 36 - 39 -0.583599712749 2.203429238182 -0.000196233140 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 O5 Shell 15 SP 1 bf 40 - 43 -0.583599712749 2.203429238182 -0.000196233140 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O5 Shell 16 D 1 bf 44 - 49 -0.583599712749 2.203429238182 -0.000196233140 0.8000000000D+00 0.1000000000D+01 Atom O6 Shell 17 S 6 bf 50 - 50 -0.579126401058 -2.204674450027 -0.000220799580 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 -0.579126401058 -2.204674450027 -0.000220799580 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 -0.579126401058 -2.204674450027 -0.000220799580 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O6 Shell 20 D 1 bf 59 - 64 -0.579126401058 -2.204674450027 -0.000220799580 0.8000000000D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 -2.236589297478 -0.002057263474 0.000140138112 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 C7 Shell 22 SP 3 bf 66 - 69 -2.236589297478 -0.002057263474 0.000140138112 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 C7 Shell 23 SP 1 bf 70 - 73 -2.236589297478 -0.002057263474 0.000140138112 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 -2.236589297478 -0.002057263474 0.000140138112 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 -3.328699825296 -0.002587907080 -1.763412760333 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 -3.328699825296 -0.002587907080 -1.763412760333 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 27 S 3 bf 82 - 82 -3.327140802354 -0.003128371979 1.764724827025 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 -3.327140802354 -0.003128371979 1.764724827025 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 175.3528571851 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) = -267.106625443 A.U. after 13 cycles NFock= 13 Conv=0.39D-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 -- -19.17356 -19.17355 -10.29573 -10.23691 -10.23611 Alpha occ. eigenvalues -- -1.09070 -1.00129 -0.76514 -0.64606 -0.61212 Alpha occ. eigenvalues -- -0.53386 -0.50153 -0.44687 -0.43643 -0.38899 Alpha occ. eigenvalues -- -0.35565 -0.34920 -0.34069 -0.19201 Alpha virt. eigenvalues -- 0.03770 0.10287 0.11411 0.12113 0.14657 Alpha virt. eigenvalues -- 0.15794 0.16651 0.17943 0.32452 0.38314 Alpha virt. eigenvalues -- 0.48018 0.51541 0.52299 0.53606 0.58370 Alpha virt. eigenvalues -- 0.59647 0.62279 0.68295 0.73432 0.81350 Alpha virt. eigenvalues -- 0.81994 0.83618 0.87411 0.89742 0.96958 Alpha virt. eigenvalues -- 0.99004 1.02689 1.05118 1.06937 1.14511 Alpha virt. eigenvalues -- 1.20195 1.36145 1.39301 1.41138 1.45089 Alpha virt. eigenvalues -- 1.53326 1.57878 1.67359 1.71439 1.86908 Alpha virt. eigenvalues -- 1.90601 1.90952 1.93909 1.99377 2.03649 Alpha virt. eigenvalues -- 2.17802 2.17834 2.18722 2.21496 2.34543 Alpha virt. eigenvalues -- 2.38398 2.52191 2.52853 2.67742 2.70629 Alpha virt. eigenvalues -- 2.73203 2.82440 2.87609 3.08701 3.91610 Alpha virt. eigenvalues -- 3.97620 4.13497 4.29649 4.34971 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17356 -19.17355 -10.29573 -10.23691 -10.23611 1 1 C 1S -0.00001 0.00000 -0.00011 0.70159 0.70240 2 2S 0.00001 0.00026 -0.00035 0.03410 0.03484 3 2PX 0.00012 -0.00033 -0.00001 -0.00071 -0.00073 4 2PY -0.00001 -0.00016 -0.00016 -0.00044 0.00013 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00063 -0.00200 0.00043 -0.00467 -0.01163 7 3PX -0.00093 0.00124 -0.00101 0.00015 0.00024 8 3PY 0.00019 0.00052 0.00080 0.00024 -0.00297 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00008 0.00015 0.00014 -0.00653 -0.00619 11 4YY -0.00013 0.00007 -0.00002 -0.00658 -0.00617 12 4ZZ -0.00004 0.00002 -0.00014 -0.00694 -0.00676 13 4XY 0.00003 0.00012 -0.00002 -0.00001 -0.00007 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 H 1S 0.00007 0.00010 0.00008 -0.00045 -0.00038 17 2S 0.00027 -0.00002 0.00063 0.00120 0.00103 18 3 C 1S 0.00000 -0.00001 -0.00011 0.70207 -0.70191 19 2S 0.00024 0.00008 -0.00035 0.03413 -0.03482 20 2PX -0.00035 0.00002 -0.00001 -0.00071 0.00073 21 2PY 0.00015 0.00006 0.00016 0.00044 0.00013 22 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 3S -0.00210 0.00005 0.00043 -0.00468 0.01162 24 3PX 0.00145 -0.00055 -0.00101 0.00015 -0.00023 25 3PY -0.00044 -0.00033 -0.00081 -0.00023 -0.00298 26 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 4XX 0.00016 -0.00004 0.00014 -0.00654 0.00619 28 4YY 0.00010 -0.00010 -0.00002 -0.00658 0.00616 29 4ZZ 0.00003 -0.00003 -0.00014 -0.00695 0.00675 30 4XY -0.00011 -0.00006 0.00002 0.00001 -0.00007 31 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 4 H 1S 0.00008 0.00010 0.00008 -0.00045 0.00038 34 2S -0.00010 0.00025 0.00064 0.00120 -0.00103 35 5 O 1S 0.98287 0.13964 -0.00008 0.00004 0.00006 36 2S 0.02553 0.00368 -0.00008 0.00039 -0.00004 37 2PX 0.00027 0.00002 0.00009 -0.00004 0.00001 38 2PY -0.00087 -0.00011 -0.00001 -0.00007 -0.00003 39 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 3S 0.01261 0.00162 0.00170 -0.00156 -0.00090 41 3PX 0.00027 -0.00005 -0.00059 -0.00022 0.00069 42 3PY -0.00037 -0.00014 0.00023 0.00092 -0.00005 43 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XX -0.00808 -0.00115 -0.00027 -0.00021 0.00054 45 4YY -0.00811 -0.00119 -0.00055 0.00013 0.00016 46 4ZZ -0.00801 -0.00111 0.00004 0.00039 -0.00016 47 4XY -0.00001 0.00001 -0.00025 0.00010 -0.00027 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 6 O 1S -0.13964 0.98287 -0.00008 0.00004 -0.00006 51 2S -0.00358 0.02554 -0.00008 0.00039 0.00004 52 2PX -0.00005 0.00026 0.00009 -0.00004 -0.00001 53 2PY -0.00014 0.00087 0.00001 0.00007 -0.00003 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 3S -0.00196 0.01256 0.00170 -0.00156 0.00090 56 3PX -0.00013 0.00025 -0.00059 -0.00022 -0.00069 57 3PY 0.00003 0.00039 -0.00023 -0.00092 -0.00005 58 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XX 0.00114 -0.00808 -0.00028 -0.00021 -0.00054 60 4YY 0.00111 -0.00812 -0.00054 0.00013 -0.00016 61 4ZZ 0.00117 -0.00801 0.00003 0.00039 0.00016 62 4XY -0.00002 0.00001 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 C 1S 0.00002 0.00002 0.99306 0.00001 0.00000 66 2S 0.00017 0.00022 0.04847 -0.00051 0.00000 67 2PX 0.00016 0.00021 0.00091 0.00014 0.00000 68 2PY 0.00032 -0.00024 0.00000 0.00000 0.00005 69 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 3S -0.00166 -0.00221 -0.01380 0.00256 0.00000 71 3PX -0.00050 -0.00067 -0.00070 0.00164 0.00000 72 3PY -0.00088 0.00066 0.00000 0.00000 0.00040 73 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XX 0.00014 0.00019 -0.00874 0.00027 0.00000 75 4YY 0.00026 0.00034 -0.00878 0.00001 0.00000 76 4ZZ 0.00003 0.00004 -0.00871 -0.00014 0.00000 77 4XY 0.00019 -0.00014 0.00000 0.00000 -0.00003 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 0.00010 0.00013 -0.00016 -0.00012 0.00000 81 2S 0.00003 0.00004 0.00266 0.00007 0.00000 82 9 H 1S 0.00010 0.00013 -0.00016 -0.00012 0.00000 83 2S 0.00003 0.00004 0.00266 0.00007 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -1.09070 -1.00129 -0.76514 -0.64606 -0.61212 1 1 C 1S -0.05860 -0.04441 -0.12974 -0.07149 -0.10016 2 2S 0.10925 0.08616 0.26231 0.14640 0.20822 3 2PX -0.07351 -0.07295 0.00195 0.11172 0.00970 4 2PY 0.00819 -0.04838 0.07426 0.16252 -0.15240 5 2PZ -0.00002 -0.00002 -0.00006 -0.00001 -0.00009 6 3S 0.03901 -0.01287 0.17507 0.11736 0.18535 7 3PX 0.00478 0.03374 0.01050 0.03224 0.01849 8 3PY -0.00227 -0.03011 0.00812 0.02721 -0.03607 9 3PZ 0.00000 0.00000 -0.00001 0.00000 -0.00002 10 4XX 0.01101 0.01390 -0.00557 -0.01457 0.00441 11 4YY -0.00083 -0.00761 0.00817 0.00689 -0.00133 12 4ZZ -0.00918 -0.00679 -0.01409 -0.00450 -0.01110 13 4XY 0.00281 0.00747 -0.00262 -0.01166 -0.00339 14 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 15 4YZ 0.00000 0.00001 0.00000 0.00000 0.00001 16 2 H 1S 0.01365 0.01603 0.07198 0.04382 0.13812 17 2S -0.00423 -0.01385 0.01298 0.01003 0.05921 18 3 C 1S -0.05863 0.04435 -0.12977 -0.07140 0.10019 19 2S 0.10930 -0.08604 0.26238 0.14621 -0.20827 20 2PX -0.07354 0.07298 0.00208 0.11207 -0.00944 21 2PY -0.00832 -0.04826 -0.07421 -0.16242 -0.15226 22 2PZ 0.00000 0.00000 0.00003 0.00005 -0.00004 23 3S 0.03901 0.01292 0.17510 0.11722 -0.18540 24 3PX 0.00479 -0.03368 0.01052 0.03228 -0.01843 25 3PY 0.00228 -0.03017 -0.00808 -0.02718 -0.03607 26 3PZ 0.00000 0.00000 0.00001 0.00001 -0.00001 27 4XX 0.01103 -0.01392 -0.00557 -0.01461 -0.00439 28 4YY -0.00084 0.00764 0.00817 0.00693 0.00132 29 4ZZ -0.00918 0.00678 -0.01409 -0.00449 0.01110 30 4XY -0.00278 0.00741 0.00259 0.01161 -0.00341 31 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 4 H 1S 0.01366 -0.01601 0.07200 0.04372 -0.13810 34 2S -0.00424 0.01384 0.01299 0.00999 -0.05920 35 5 O 1S -0.13142 0.15234 0.01936 0.07136 -0.03058 36 2S 0.28493 -0.33531 -0.04625 -0.16813 0.07120 37 2PX 0.02433 -0.03426 0.15436 -0.10119 -0.24029 38 2PY -0.08417 0.05917 0.03163 -0.08656 -0.05134 39 2PZ 0.00001 -0.00001 0.00000 0.00003 -0.00001 40 3S 0.29019 -0.35888 -0.04845 -0.21449 0.09444 41 3PX 0.00836 -0.02342 0.07349 -0.03873 -0.11632 42 3PY -0.05294 0.03844 0.01346 -0.04983 -0.02319 43 3PZ 0.00001 -0.00001 0.00000 0.00001 -0.00001 44 4XX 0.00377 -0.00556 0.00563 0.00021 -0.00921 45 4YY 0.00741 -0.00017 -0.00577 0.00990 0.00382 46 4ZZ -0.00983 0.00905 -0.00123 -0.00105 0.00005 47 4XY 0.00079 0.00137 -0.01544 0.00300 0.01001 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 6 O 1S -0.13132 -0.15243 0.01939 0.07138 0.03052 51 2S 0.28471 0.33550 -0.04632 -0.16816 -0.07106 52 2PX 0.02417 0.03420 0.15432 -0.10112 0.24048 53 2PY 0.08415 0.05928 -0.03130 0.08631 -0.05099 54 2PZ 0.00002 0.00002 0.00000 0.00001 -0.00001 55 3S 0.28997 0.35909 -0.04855 -0.21452 -0.09427 56 3PX 0.00826 0.02337 0.07348 -0.03871 0.11641 57 3PY 0.05293 0.03852 -0.01331 0.04972 -0.02304 58 3PZ 0.00001 0.00002 0.00000 0.00001 -0.00001 59 4XX 0.00377 0.00556 0.00558 0.00022 0.00918 60 4YY 0.00740 0.00018 -0.00571 0.00988 -0.00380 61 4ZZ -0.00983 -0.00906 -0.00123 -0.00105 -0.00004 62 4XY -0.00080 0.00139 0.01546 -0.00301 0.01004 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 C 1S -0.07899 0.00000 0.11577 -0.12867 0.00007 66 2S 0.15368 0.00001 -0.24303 0.27145 -0.00015 67 2PX 0.08055 0.00012 0.00462 -0.08841 -0.00015 68 2PY 0.00014 -0.11710 -0.00003 0.00001 0.20433 69 2PZ -0.00001 0.00000 0.00001 0.00002 -0.00003 70 3S 0.02963 -0.00001 -0.17453 0.25619 -0.00015 71 3PX -0.01302 0.00000 0.01205 -0.03342 -0.00004 72 3PY -0.00001 -0.00628 0.00001 -0.00001 0.05440 73 3PZ 0.00000 0.00001 0.00000 0.00002 0.00000 74 4XX 0.00664 0.00004 0.00738 -0.00445 -0.00003 75 4YY 0.00669 -0.00004 -0.00296 -0.01386 0.00004 76 4ZZ -0.00846 0.00000 0.00028 0.00800 -0.00001 77 4XY 0.00001 -0.02292 0.00001 0.00001 0.01885 78 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 80 8 H 1S 0.02538 0.00000 -0.07525 0.11905 -0.00004 81 2S 0.00084 0.00000 -0.01602 0.03657 -0.00001 82 9 H 1S 0.02539 0.00000 -0.07523 0.11902 -0.00008 83 2S 0.00085 0.00000 -0.01602 0.03654 -0.00004 11 12 13 14 15 O O O O O Eigenvalues -- -0.53386 -0.50153 -0.44687 -0.43643 -0.38899 1 1 C 1S -0.01032 -0.00002 -0.03665 0.00413 0.01399 2 2S 0.02106 0.00003 0.07375 -0.01377 -0.03044 3 2PX 0.15809 -0.00001 0.24281 0.23026 -0.01240 4 2PY -0.24406 -0.00015 -0.07453 0.04251 -0.30066 5 2PZ -0.00008 0.09170 -0.00013 -0.00004 -0.00021 6 3S 0.04912 0.00005 0.11979 -0.01130 -0.05707 7 3PX 0.04333 -0.00002 0.07044 0.08304 -0.01309 8 3PY -0.07024 -0.00003 0.00341 0.01542 -0.06351 9 3PZ -0.00003 0.04372 -0.00005 -0.00002 -0.00009 10 4XX -0.00033 0.00001 -0.00961 -0.00508 0.01881 11 4YY 0.00419 0.00000 0.00690 0.00310 -0.00770 12 4ZZ -0.00015 -0.00001 -0.00075 0.00298 -0.00134 13 4XY 0.00304 0.00001 -0.02984 -0.00833 -0.01177 14 4XZ -0.00001 -0.00886 -0.00002 -0.00001 0.00000 15 4YZ 0.00002 0.00170 0.00000 0.00000 0.00001 16 2 H 1S 0.15225 0.00004 0.18818 0.07463 0.12877 17 2S 0.09540 0.00004 0.15372 0.06148 0.13338 18 3 C 1S -0.01033 0.00002 0.03666 0.00414 0.01395 19 2S 0.02109 -0.00003 -0.07376 -0.01378 -0.03035 20 2PX 0.15760 0.00006 -0.24280 0.23018 -0.01296 21 2PY 0.24441 0.00014 -0.07486 -0.04207 0.30066 22 2PZ -0.00003 0.09172 -0.00013 0.00003 -0.00017 23 3S 0.04912 -0.00003 -0.11981 -0.01134 -0.05691 24 3PX 0.04320 0.00002 -0.07050 0.08303 -0.01316 25 3PY 0.07036 0.00005 0.00330 -0.01526 0.06342 26 3PZ -0.00001 0.04373 -0.00006 0.00001 -0.00010 27 4XX -0.00032 0.00000 0.00972 -0.00510 0.01878 28 4YY 0.00418 0.00000 -0.00701 0.00312 -0.00767 29 4ZZ -0.00015 0.00000 0.00075 0.00297 -0.00134 30 4XY -0.00305 0.00000 -0.02980 0.00830 0.01186 31 4XZ 0.00001 -0.00886 0.00000 0.00000 0.00001 32 4YZ 0.00001 -0.00172 0.00000 0.00000 0.00002 33 4 H 1S 0.15227 0.00007 -0.18817 0.07453 0.12887 34 2S 0.09540 0.00004 -0.15370 0.06140 0.13346 35 5 O 1S -0.02595 -0.00001 -0.01557 -0.02760 0.04784 36 2S 0.06001 0.00002 0.03528 0.05955 -0.09528 37 2PX -0.00152 -0.00001 0.27096 -0.29185 0.09894 38 2PY 0.19280 0.00009 0.02754 -0.02485 -0.27816 39 2PZ -0.00007 0.21633 -0.00004 0.00004 -0.00011 40 3S 0.08242 0.00002 0.07543 0.12471 -0.22018 41 3PX -0.00805 0.00000 0.13916 -0.16055 0.07119 42 3PY 0.11565 0.00006 0.00654 -0.01081 -0.17172 43 3PZ -0.00004 0.12654 -0.00002 0.00003 -0.00007 44 4XX 0.01143 0.00000 -0.00304 -0.00976 0.00046 45 4YY -0.01682 -0.00001 -0.00172 0.00235 0.02049 46 4ZZ 0.00405 0.00001 -0.00132 -0.00160 0.00095 47 4XY 0.01065 0.00000 -0.01164 0.01151 -0.00033 48 4XZ 0.00000 -0.00002 0.00000 0.00000 -0.00001 49 4YZ 0.00001 -0.01569 0.00000 0.00000 0.00000 50 6 O 1S -0.02595 0.00001 0.01561 -0.02760 0.04779 51 2S 0.06003 -0.00002 -0.03537 0.05956 -0.09518 52 2PX -0.00119 0.00010 -0.27079 -0.29210 0.09850 53 2PY -0.19275 -0.00009 0.02714 0.02420 0.27793 54 2PZ -0.00009 0.21619 -0.00004 -0.00010 -0.00011 55 3S 0.08244 -0.00006 -0.07560 0.12472 -0.22000 56 3PX -0.00785 0.00004 -0.13906 -0.16068 0.07089 57 3PY -0.11564 -0.00006 0.00635 0.01045 0.17160 58 3PZ -0.00005 0.12646 -0.00002 -0.00005 -0.00008 59 4XX 0.01146 0.00000 0.00308 -0.00972 0.00046 60 4YY -0.01685 -0.00001 0.00169 0.00231 0.02047 61 4ZZ 0.00405 0.00001 0.00132 -0.00160 0.00096 62 4XY -0.01058 0.00000 -0.01163 -0.01155 0.00029 63 4XZ 0.00000 -0.00005 -0.00001 -0.00001 -0.00001 64 4YZ -0.00001 0.01568 0.00000 0.00000 0.00000 65 7 C 1S -0.01825 -0.00001 -0.00003 0.02918 -0.03863 66 2S 0.04099 0.00002 0.00007 -0.06102 0.09523 67 2PX -0.20237 0.00001 0.00016 0.30264 0.20035 68 2PY -0.00022 0.00001 -0.22228 0.00025 0.00031 69 2PZ -0.00012 0.40012 0.00013 0.00003 0.00005 70 3S 0.05678 0.00005 0.00008 -0.07831 0.10952 71 3PX -0.06992 0.00002 0.00008 0.11682 0.08955 72 3PY -0.00007 0.00001 -0.10517 0.00007 0.00010 73 3PZ -0.00006 0.16775 0.00004 -0.00001 0.00000 74 4XX -0.01413 -0.00002 0.00003 -0.00962 0.01315 75 4YY -0.00283 0.00000 -0.00004 0.03482 -0.00857 76 4ZZ 0.01291 0.00002 0.00001 -0.02336 -0.00606 77 4XY -0.00002 0.00001 -0.01130 -0.00004 0.00004 78 4XZ 0.00001 -0.00898 -0.00001 -0.00002 -0.00002 79 4YZ 0.00000 0.00000 0.00001 0.00001 0.00000 80 8 H 1S 0.07045 -0.17429 -0.00003 -0.13652 -0.02042 81 2S 0.04560 -0.10645 -0.00003 -0.09842 -0.03836 82 9 H 1S 0.07028 0.17440 0.00012 -0.13635 -0.02027 83 2S 0.04552 0.10652 0.00009 -0.09827 -0.03822 16 17 18 19 20 O O O O V Eigenvalues -- -0.35565 -0.34920 -0.34069 -0.19201 0.03770 1 1 C 1S -0.00005 -0.03256 -0.00004 0.00005 -0.00009 2 2S 0.00011 0.07579 0.00009 -0.00011 0.00015 3 2PX 0.00009 -0.09185 -0.00018 -0.00004 0.00015 4 2PY -0.00021 -0.00161 0.00003 0.00005 -0.00023 5 2PZ 0.27463 0.00017 -0.12429 -0.31402 0.44633 6 3S 0.00007 0.11533 0.00017 -0.00001 0.00085 7 3PX 0.00006 0.02397 0.00002 -0.00020 0.00050 8 3PY -0.00009 0.05505 0.00012 0.00022 -0.00060 9 3PZ 0.16289 0.00014 -0.09554 -0.23104 0.61294 10 4XX 0.00001 0.01257 0.00002 0.00001 -0.00001 11 4YY 0.00000 -0.01269 -0.00002 0.00000 -0.00003 12 4ZZ -0.00001 -0.00281 0.00000 0.00000 0.00001 13 4XY -0.00002 -0.00406 -0.00001 0.00001 0.00001 14 4XZ -0.00945 -0.00002 0.01417 -0.01514 0.00797 15 4YZ 0.00765 -0.00002 0.01033 -0.01973 -0.02446 16 2 H 1S 0.00012 -0.00158 0.00000 0.00005 -0.00025 17 2S 0.00013 -0.02366 -0.00004 0.00016 -0.00110 18 3 C 1S 0.00005 0.03258 0.00006 -0.00003 -0.00001 19 2S -0.00010 -0.07584 -0.00015 0.00011 -0.00005 20 2PX -0.00009 0.09187 0.00010 0.00005 0.00014 21 2PY 0.00016 -0.00118 -0.00001 -0.00007 0.00015 22 2PZ 0.27453 -0.00025 0.12449 -0.31403 -0.44632 23 3S -0.00008 -0.11540 -0.00024 -0.00011 0.00062 24 3PX -0.00007 -0.02409 -0.00009 0.00021 0.00008 25 3PY 0.00001 0.05506 0.00011 0.00015 -0.00002 26 3PZ 0.16281 -0.00020 0.09566 -0.23104 -0.61293 27 4XX 0.00001 -0.01254 -0.00002 0.00000 0.00000 28 4YY -0.00001 0.01267 0.00002 0.00000 -0.00001 29 4ZZ 0.00001 0.00281 0.00000 -0.00001 0.00000 30 4XY -0.00001 -0.00410 -0.00001 0.00000 -0.00002 31 4XZ -0.00942 0.00003 -0.01420 -0.01518 -0.00791 32 4YZ -0.00768 -0.00002 0.01029 0.01970 -0.02447 33 4 H 1S 0.00002 0.00170 -0.00001 -0.00002 -0.00011 34 2S 0.00004 0.02380 0.00003 -0.00013 -0.00033 35 5 O 1S 0.00001 -0.03946 -0.00006 0.00000 0.00001 36 2S -0.00001 0.08102 0.00013 -0.00002 0.00001 37 2PX 0.00010 -0.06735 -0.00006 -0.00004 0.00007 38 2PY -0.00011 0.43681 0.00085 0.00001 0.00001 39 2PZ 0.23035 -0.00085 0.44108 0.34699 0.18743 40 3S -0.00007 0.14126 0.00020 0.00012 -0.00024 41 3PX 0.00005 -0.05230 -0.00005 -0.00001 0.00006 42 3PY -0.00006 0.29432 0.00058 -0.00003 0.00007 43 3PZ 0.15269 -0.00060 0.31128 0.28497 0.21296 44 4XX 0.00000 -0.00105 0.00000 0.00000 0.00001 45 4YY 0.00001 -0.02129 -0.00004 -0.00001 0.00001 46 4ZZ 0.00000 0.00286 0.00001 -0.00001 0.00002 47 4XY 0.00000 0.00821 0.00001 0.00000 0.00001 48 4XZ 0.01447 -0.00001 0.00746 -0.00120 -0.01636 49 4YZ -0.00850 0.00004 -0.01723 -0.00802 -0.00512 50 6 O 1S 0.00003 0.03949 0.00006 -0.00001 0.00002 51 2S -0.00006 -0.08109 -0.00012 0.00004 -0.00005 52 2PX -0.00012 0.06650 0.00019 -0.00005 -0.00003 53 2PY 0.00019 0.43723 0.00085 0.00000 0.00001 54 2PZ 0.23075 0.00081 -0.44092 0.34701 -0.18742 55 3S -0.00015 -0.14142 -0.00022 -0.00003 -0.00006 56 3PX -0.00005 0.05172 0.00013 -0.00008 0.00001 57 3PY 0.00012 0.29461 0.00058 -0.00003 0.00004 58 3PZ 0.15296 0.00057 -0.31115 0.28499 -0.21293 59 4XX 0.00000 0.00102 0.00001 0.00000 0.00000 60 4YY 0.00001 0.02134 0.00004 0.00001 -0.00001 61 4ZZ 0.00001 -0.00286 -0.00001 0.00001 0.00001 62 4XY -0.00001 0.00816 0.00002 0.00000 0.00000 63 4XZ 0.01446 0.00001 -0.00741 -0.00122 0.01637 64 4YZ 0.00855 0.00004 -0.01724 0.00802 -0.00509 65 7 C 1S -0.00001 -0.00001 0.00000 0.00001 -0.00003 66 2S 0.00003 0.00003 0.00000 -0.00001 0.00004 67 2PX 0.00011 0.00030 -0.00005 -0.00002 0.00007 68 2PY -0.00008 -0.19432 -0.00032 0.00002 0.00004 69 2PZ -0.26120 0.00000 -0.00018 -0.08391 0.00000 70 3S 0.00002 0.00006 0.00003 -0.00006 0.00029 71 3PX 0.00010 0.00008 -0.00004 -0.00002 0.00022 72 3PY -0.00006 -0.01613 0.00000 0.00002 0.00004 73 3PZ -0.05069 0.00000 -0.00009 0.04389 -0.00005 74 4XX 0.00002 0.00005 0.00000 0.00001 -0.00001 75 4YY 0.00001 -0.00004 -0.00001 0.00001 0.00000 76 4ZZ -0.00003 0.00000 0.00000 -0.00002 0.00000 77 4XY -0.00001 -0.02532 -0.00004 -0.00001 0.00000 78 4XZ 0.02940 0.00000 0.00000 0.02426 -0.00002 79 4YZ 0.00001 -0.00004 0.02599 0.00002 0.01756 80 8 H 1S 0.16314 -0.00004 0.00013 0.09988 -0.00001 81 2S 0.17205 -0.00003 0.00010 0.16735 -0.00002 82 9 H 1S -0.16327 -0.00002 -0.00009 -0.09993 -0.00001 83 2S -0.17215 -0.00003 -0.00010 -0.16745 -0.00001 21 22 23 24 25 V V V V V Eigenvalues -- 0.10287 0.11411 0.12113 0.14657 0.15794 1 1 C 1S 0.05009 -0.00925 -0.01204 -0.06502 0.08807 2 2S -0.12019 0.05549 0.04318 0.08532 -0.18161 3 2PX 0.09790 0.07090 -0.30730 0.00094 -0.17890 4 2PY 0.10987 -0.04023 0.05733 -0.16896 0.04340 5 2PZ 0.00015 -0.00005 0.00024 -0.00033 0.00029 6 3S -0.22667 0.08708 -0.13192 1.22786 -0.94219 7 3PX -0.04437 0.24766 -0.65695 -0.08142 -0.91414 8 3PY 0.49950 -0.04573 0.07275 -0.63812 0.45081 9 3PZ 0.00028 -0.00021 0.00051 -0.00091 0.00064 10 4XX 0.01401 0.00308 -0.01919 -0.01906 0.00877 11 4YY -0.00311 0.00113 0.01471 0.00746 0.02018 12 4ZZ -0.00355 -0.00131 0.00638 0.00800 -0.00374 13 4XY -0.00668 0.00903 -0.03481 -0.00102 0.01500 14 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00001 15 4YZ 0.00000 0.00001 -0.00001 0.00001 0.00000 16 2 H 1S 0.07510 -0.02877 0.07954 -0.03653 0.03455 17 2S 0.67358 -0.37530 0.81465 -1.09561 1.55959 18 3 C 1S -0.05004 -0.00938 -0.01208 -0.06526 -0.08786 19 2S 0.12006 0.05580 0.04325 0.08583 0.18126 20 2PX -0.09837 0.07062 -0.30712 0.00084 0.17896 21 2PY 0.10958 0.04067 -0.05801 0.16916 0.04315 22 2PZ 0.00001 0.00011 -0.00020 0.00019 0.00001 23 3S 0.22575 0.08771 -0.13159 1.22991 0.93858 24 3PX 0.04272 0.24783 -0.65649 -0.08080 0.91367 25 3PY 0.49907 0.04754 -0.07409 0.63954 0.45091 26 3PZ -0.00008 0.00022 -0.00048 0.00064 -0.00009 27 4XX -0.01397 0.00307 -0.01931 -0.01910 -0.00878 28 4YY 0.00308 0.00111 0.01482 0.00742 -0.02014 29 4ZZ 0.00355 -0.00130 0.00638 0.00802 0.00372 30 4XY -0.00667 -0.00904 0.03473 0.00098 0.01499 31 4XZ 0.00000 0.00001 -0.00001 0.00000 -0.00001 32 4YZ -0.00001 0.00000 -0.00001 0.00003 -0.00001 33 4 H 1S -0.07493 -0.02895 0.07953 -0.03670 -0.03455 34 2S -0.67196 -0.37719 0.81429 -1.09952 -1.55659 35 5 O 1S 0.07542 -0.01869 0.03922 0.07090 -0.02619 36 2S -0.12150 0.04206 -0.07218 -0.07991 0.00117 37 2PX 0.08911 0.05965 -0.21476 -0.08120 -0.14357 38 2PY 0.13965 -0.04614 0.06625 0.15985 -0.00430 39 2PZ -0.00009 -0.00006 0.00004 0.00004 0.00006 40 3S -0.80695 0.22709 -0.42969 -0.96170 0.50644 41 3PX 0.15502 0.15282 -0.31389 -0.21583 -0.13733 42 3PY 0.23158 -0.13213 0.12528 0.31562 -0.15686 43 3PZ -0.00013 -0.00011 0.00009 0.00009 0.00013 44 4XX 0.04193 0.01441 0.01323 0.02701 -0.01516 45 4YY 0.00764 0.00198 0.00765 0.02100 -0.01740 46 4ZZ 0.02099 -0.01292 0.00615 0.04082 -0.01698 47 4XY -0.00305 0.00176 -0.00201 0.01384 -0.00795 48 4XZ -0.00001 0.00000 -0.00001 0.00001 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00002 0.00000 50 6 O 1S -0.07547 -0.01886 0.03924 0.07086 0.02608 51 2S 0.12155 0.04232 -0.07221 -0.07976 -0.00107 52 2PX -0.08974 0.05940 -0.21458 -0.08068 0.14417 53 2PY 0.13985 0.04658 -0.06670 -0.15986 -0.00408 54 2PZ 0.00000 0.00003 -0.00012 0.00018 -0.00006 55 3S 0.80745 0.22901 -0.43003 -0.96157 -0.50486 56 3PX -0.15599 0.15218 -0.31361 -0.21512 0.13878 57 3PY 0.23170 0.13295 -0.12599 -0.31604 -0.15658 58 3PZ 0.00000 0.00006 -0.00019 0.00033 -0.00013 59 4XX -0.04198 0.01431 0.01323 0.02704 0.01512 60 4YY -0.00768 0.00195 0.00767 0.02098 0.01735 61 4ZZ -0.02100 -0.01297 0.00616 0.04083 0.01692 62 4XY -0.00310 -0.00174 0.00202 -0.01385 -0.00794 63 4XZ 0.00000 0.00000 0.00001 0.00000 0.00001 64 4YZ 0.00001 0.00000 0.00000 -0.00002 0.00000 65 7 C 1S 0.00023 -0.10185 -0.02393 -0.07258 -0.00002 66 2S -0.00044 0.17517 0.02306 0.12028 0.00005 67 2PX -0.00037 -0.29649 -0.13317 0.20985 0.00026 68 2PY 0.43074 0.00021 -0.00018 0.00019 -0.21590 69 2PZ 0.00016 0.00016 0.00003 -0.00068 -0.00021 70 3S -0.00261 1.56437 0.47808 0.73124 0.00011 71 3PX -0.00063 -0.79863 -0.38397 0.61422 0.00055 72 3PY 0.98435 0.00051 -0.00048 0.00079 -0.47218 73 3PZ 0.00032 0.00046 0.00004 -0.00176 -0.00055 74 4XX 0.00008 -0.00292 -0.00471 -0.02120 0.00000 75 4YY -0.00003 -0.00337 0.01347 -0.00332 -0.00001 76 4ZZ 0.00001 -0.02103 -0.01202 0.01295 0.00001 77 4XY -0.03469 -0.00004 -0.00002 -0.00003 0.00784 78 4XZ 0.00001 -0.00001 0.00000 -0.00001 0.00000 79 4YZ 0.00000 0.00000 0.00001 -0.00001 0.00000 80 8 H 1S 0.00014 -0.06494 -0.05769 -0.01009 0.00001 81 2S 0.00181 -1.26137 -0.49719 -0.06485 -0.00051 82 9 H 1S 0.00007 -0.06497 -0.05768 -0.00989 0.00006 83 2S 0.00122 -1.26155 -0.49694 -0.06121 0.00065 26 27 28 29 30 V V V V V Eigenvalues -- 0.16651 0.17943 0.32452 0.38314 0.48018 1 1 C 1S -0.00010 0.04750 -0.00254 -0.11731 -0.01032 2 2S 0.00018 -0.09537 -0.01777 0.09160 -0.27198 3 2PX -0.00012 0.02837 0.22029 -0.25765 -0.28851 4 2PY -0.00036 0.17191 0.18043 0.17672 -0.29677 5 2PZ 0.01000 0.00010 0.00009 0.00024 -0.00014 6 3S 0.00191 -0.67950 1.12418 3.25573 0.18235 7 3PX -0.00046 0.06331 1.00869 -1.31882 0.40887 8 3PY -0.00103 0.27912 1.80534 2.49380 0.35192 9 3PZ -0.00828 0.00031 0.00003 -0.00052 -0.00011 10 4XX -0.00002 0.00059 0.01701 0.00022 -0.02168 11 4YY 0.00002 0.00339 -0.01726 -0.03579 -0.07913 12 4ZZ 0.00002 -0.00097 -0.01004 0.01540 0.02729 13 4XY -0.00002 0.01537 -0.00509 0.00356 -0.01079 14 4XZ -0.00195 0.00000 0.00000 -0.00004 0.00000 15 4YZ 0.00723 0.00000 0.00000 0.00002 0.00000 16 2 H 1S 0.00000 -0.03935 0.03519 -0.13888 -0.16965 17 2S -0.00154 0.59401 0.24272 1.32279 -0.01020 18 3 C 1S -0.00013 0.04758 0.00253 0.11731 -0.01034 19 2S 0.00023 -0.09552 0.01777 -0.09162 -0.27189 20 2PX 0.00006 0.02829 -0.22069 0.25733 -0.28918 21 2PY 0.00035 -0.17177 0.18003 0.17716 0.29614 22 2PZ 0.01000 -0.00004 -0.00003 0.00022 0.00016 23 3S 0.00234 -0.68101 -1.12395 -3.25572 0.18235 24 3PX 0.00016 0.06231 -1.01259 1.31341 0.40976 25 3PY 0.00119 -0.27884 1.80333 2.49658 -0.35113 26 3PZ -0.00832 -0.00026 -0.00044 -0.00048 0.00000 27 4XX -0.00002 0.00064 -0.01699 -0.00023 -0.02173 28 4YY 0.00000 0.00338 0.01723 0.03581 -0.07910 29 4ZZ 0.00002 -0.00096 0.01005 -0.01540 0.02730 30 4XY 0.00003 -0.01541 -0.00516 0.00345 0.01092 31 4XZ -0.00193 -0.00001 -0.00001 -0.00002 -0.00001 32 4YZ -0.00723 -0.00002 -0.00001 -0.00003 0.00003 33 4 H 1S 0.00002 -0.03938 -0.03519 0.13883 -0.16966 34 2S -0.00228 0.59570 -0.24269 -1.32259 -0.01022 35 5 O 1S 0.00003 0.03123 0.03156 -0.03862 0.01657 36 2S -0.00003 -0.03829 -0.05699 0.03084 0.03488 37 2PX -0.00040 0.22880 -0.28308 0.19888 -0.12418 38 2PY -0.00004 0.23282 -0.07335 -0.00975 -0.06140 39 2PZ -0.08678 -0.00005 0.00006 -0.00003 0.00001 40 3S -0.00052 -0.43727 -0.45934 0.88634 -0.49888 41 3PX -0.00081 0.42026 -0.70385 0.30266 0.05185 42 3PY -0.00006 0.44916 -0.14507 -0.37210 0.35524 43 3PZ -0.19673 -0.00015 0.00009 0.00008 0.00002 44 4XX 0.00002 0.00019 -0.00087 -0.00936 0.04784 45 4YY 0.00001 0.01425 0.01568 0.00558 -0.05203 46 4ZZ 0.00003 0.01815 0.00710 -0.03281 0.05688 47 4XY 0.00001 0.00796 0.02014 0.03953 -0.04430 48 4XZ -0.00375 0.00000 0.00000 0.00000 0.00002 49 4YZ -0.01067 -0.00001 0.00000 -0.00003 0.00000 50 6 O 1S 0.00010 0.03109 -0.03157 0.03864 0.01659 51 2S -0.00008 -0.03815 0.05696 -0.03081 0.03490 52 2PX -0.00026 0.22902 0.28318 -0.19883 -0.12425 53 2PY -0.00006 -0.23226 -0.07279 -0.01009 0.06126 54 2PZ -0.08681 -0.00005 0.00005 -0.00003 0.00009 55 3S -0.00147 -0.43511 0.45955 -0.88684 -0.49930 56 3PX -0.00056 0.42079 0.70389 -0.30198 0.05275 57 3PY -0.00024 -0.44778 -0.14359 -0.37283 -0.35530 58 3PZ -0.19673 -0.00019 0.00012 -0.00008 0.00004 59 4XX 0.00005 0.00016 0.00080 0.00924 0.04769 60 4YY 0.00003 0.01418 -0.01562 -0.00544 -0.05187 61 4ZZ 0.00005 0.01809 -0.00712 0.03285 0.05691 62 4XY -0.00001 -0.00799 0.02017 0.03955 0.04454 63 4XZ -0.00378 0.00000 0.00000 0.00002 -0.00001 64 4YZ 0.01066 0.00001 0.00001 0.00002 0.00000 65 7 C 1S 0.00003 -0.13111 0.00001 -0.00001 0.00174 66 2S -0.00010 0.23067 0.00001 0.00002 -0.32122 67 2PX 0.00025 0.25248 0.00009 -0.00039 -0.56773 68 2PY -0.00023 0.00054 -0.08476 0.40219 -0.00038 69 2PZ 0.50131 0.00036 -0.00002 -0.00006 0.00031 70 3S -0.00049 1.60904 -0.00055 0.00007 0.89716 71 3PX 0.00091 0.80167 0.00061 0.00068 1.36557 72 3PY -0.00071 0.00192 -0.84250 -0.45041 0.00085 73 3PZ 1.36374 0.00109 -0.00004 -0.00001 -0.00046 74 4XX -0.00001 -0.00668 -0.00003 0.00003 -0.03378 75 4YY 0.00003 -0.03324 0.00002 -0.00005 0.03994 76 4ZZ -0.00002 0.03183 -0.00001 0.00001 0.01221 77 4XY 0.00001 0.00001 0.01420 -0.02185 -0.00008 78 4XZ 0.00989 0.00003 0.00000 0.00002 0.00002 79 4YZ 0.00001 0.00000 -0.00001 0.00001 -0.00001 80 8 H 1S 0.05344 0.04693 -0.00006 0.00010 0.09728 81 2S 1.57133 -0.33510 0.00017 -0.00003 0.07168 82 9 H 1S -0.05352 0.04686 -0.00004 0.00000 0.09735 83 2S -1.57059 -0.33815 0.00012 0.00012 0.07143 31 32 33 34 35 V V V V V Eigenvalues -- 0.51541 0.52299 0.53606 0.58370 0.59647 1 1 C 1S 0.03561 -0.00011 -0.06119 -0.01946 -0.03560 2 2S 0.05061 0.00024 0.10001 -0.67481 -0.27234 3 2PX 0.31155 0.00007 -0.10828 0.25676 0.51629 4 2PY 0.28850 -0.00010 0.14915 0.04567 0.45669 5 2PZ 0.00032 0.65991 -0.00093 -0.00033 -0.00017 6 3S 0.18383 0.00215 1.25646 1.19107 0.94286 7 3PX -0.28097 -0.00119 -0.31591 -0.58578 -1.25665 8 3PY -0.55344 0.00182 0.90492 -0.22175 -0.39509 9 3PZ -0.00030 -0.61593 0.00060 0.00013 -0.00001 10 4XX 0.05176 -0.00002 -0.02049 -0.03884 0.04583 11 4YY 0.02477 0.00005 -0.02801 -0.08179 -0.10373 12 4ZZ -0.01446 0.00001 0.02574 0.00991 0.01280 13 4XY 0.02056 0.00005 0.02244 0.10082 0.01200 14 4XZ -0.00001 -0.01358 0.00000 0.00004 0.00003 15 4YZ 0.00001 0.03387 -0.00005 0.00001 0.00000 16 2 H 1S 0.16891 -0.00030 -0.17155 -0.36254 -0.22968 17 2S -0.24389 0.00085 0.52032 0.18686 0.19602 18 3 C 1S 0.03549 0.00006 0.06124 -0.01943 0.03562 19 2S 0.05076 -0.00003 -0.09998 -0.67448 0.27317 20 2PX 0.31189 -0.00025 0.10831 0.25623 -0.51745 21 2PY -0.28816 0.00024 0.14905 -0.04461 0.45569 22 2PZ 0.00026 0.65994 -0.00122 0.00044 0.00000 23 3S 0.18594 -0.00260 -1.25615 1.19018 -0.94446 24 3PX -0.28267 0.00121 0.31373 -0.58477 1.25801 25 3PY 0.55151 0.00114 0.90629 0.21985 -0.39288 26 3PZ -0.00030 -0.61595 0.00109 -0.00037 -0.00003 27 4XX 0.05179 0.00000 0.02050 -0.03854 -0.04581 28 4YY 0.02463 -0.00004 0.02810 -0.08204 0.10386 29 4ZZ -0.01441 0.00000 -0.02575 0.00990 -0.01282 30 4XY -0.02055 0.00003 0.02240 -0.10071 0.01177 31 4XZ 0.00000 -0.01350 0.00001 -0.00001 0.00000 32 4YZ -0.00003 -0.03390 0.00004 0.00002 0.00000 33 4 H 1S 0.16860 0.00016 0.17179 -0.36230 0.23014 34 2S -0.24299 -0.00050 -0.52068 0.18676 -0.19611 35 5 O 1S -0.00515 -0.00001 -0.00807 0.01604 -0.00754 36 2S 0.25789 -0.00001 0.11442 -0.03720 0.01108 37 2PX 0.04374 -0.00002 0.01932 0.10298 -0.14281 38 2PY -0.23578 -0.00029 -0.25557 -0.21945 0.15879 39 2PZ 0.00013 0.12557 -0.00025 -0.00009 -0.00006 40 3S -0.95086 -0.00007 -0.45957 -0.43671 0.67706 41 3PX -0.08000 0.00071 0.31567 -0.28259 0.29467 42 3PY 0.24558 -0.00005 0.04539 0.16952 -0.13272 43 3PZ 0.00008 0.15214 -0.00034 0.00001 -0.00002 44 4XX 0.01099 -0.00005 -0.02239 -0.06223 0.11048 45 4YY 0.01758 -0.00003 0.00529 -0.01143 -0.01346 46 4ZZ 0.11663 0.00000 0.04781 0.03656 -0.03918 47 4XY -0.00721 -0.00015 -0.06396 0.04243 -0.03952 48 4XZ 0.00000 0.02241 -0.00003 0.00001 0.00001 49 4YZ 0.00000 -0.00384 0.00002 -0.00001 -0.00001 50 6 O 1S -0.00515 0.00001 0.00806 0.01604 0.00752 51 2S 0.25808 -0.00026 -0.11395 -0.03720 -0.01105 52 2PX 0.04341 0.00007 -0.01887 0.10272 0.14239 53 2PY 0.23623 -0.00048 -0.25512 0.21982 0.15877 54 2PZ 0.00006 0.12562 -0.00026 0.00010 -0.00001 55 3S -0.95164 0.00100 0.45780 -0.43740 -0.67652 56 3PX -0.07877 -0.00067 -0.31594 -0.28273 -0.29408 57 3PY -0.24588 0.00018 0.04438 -0.17015 -0.13304 58 3PZ 0.00006 0.15210 -0.00022 -0.00017 -0.00014 59 4XX 0.01096 0.00000 0.02263 -0.06222 -0.11027 60 4YY 0.01764 -0.00001 -0.00551 -0.01156 0.01335 61 4ZZ 0.11671 -0.00010 -0.04760 0.03661 0.03912 62 4XY 0.00729 -0.00017 -0.06383 -0.04262 -0.03975 63 4XZ 0.00000 0.02242 -0.00005 -0.00007 -0.00006 64 4YZ 0.00000 0.00387 0.00003 -0.00003 -0.00001 65 7 C 1S 0.02536 -0.00001 0.00003 0.00211 0.00000 66 2S -0.26573 0.00001 -0.00033 -0.06579 0.00003 67 2PX -0.64753 0.00043 0.00015 0.07372 0.00001 68 2PY -0.00001 -0.00163 -0.86764 0.00006 -0.02779 69 2PZ 0.00039 0.23338 -0.00063 0.00001 -0.00012 70 3S 0.49088 -0.00014 0.00070 0.14206 -0.00009 71 3PX 1.27641 -0.00102 -0.00024 -0.65400 0.00030 72 3PY -0.00016 0.00297 1.51254 -0.00039 0.08945 73 3PZ -0.00069 -0.63033 0.00145 0.00029 0.00035 74 4XX -0.00064 -0.00003 -0.00010 0.05243 0.00001 75 4YY 0.02937 -0.00002 0.00018 0.01314 -0.00006 76 4ZZ 0.02348 0.00000 0.00000 -0.05777 0.00003 77 4XY -0.00005 0.00010 0.06484 0.00003 -0.03148 78 4XZ 0.00001 -0.04910 0.00010 0.00000 0.00004 79 4YZ -0.00001 -0.00003 -0.00001 0.00000 -0.00002 80 8 H 1S 0.16044 -0.16310 0.00044 -0.22807 0.00026 81 2S 0.09992 -0.16154 0.00034 -0.14124 0.00017 82 9 H 1S 0.16052 0.16288 -0.00024 -0.22843 0.00000 83 2S 0.09996 0.16145 -0.00026 -0.14098 0.00004 36 37 38 39 40 V V V V V Eigenvalues -- 0.62279 0.68295 0.73432 0.81350 0.81994 1 1 C 1S 0.00003 0.00002 -0.00591 0.02457 -0.00012 2 2S 0.00037 -0.00044 0.24784 0.32664 -0.00196 3 2PX -0.00062 0.00106 -0.31272 -0.19873 0.00126 4 2PY 0.00049 -0.00131 0.28491 0.06645 -0.00038 5 2PZ -0.75300 0.28837 0.00074 0.00010 -0.02270 6 3S -0.00093 0.00348 0.42332 -0.35630 0.00231 7 3PX 0.00185 -0.00474 0.69911 0.40364 -0.00298 8 3PY -0.00138 0.00552 -1.00595 -0.13276 0.00106 9 3PZ 1.25212 -0.38296 -0.00181 -0.00036 0.00644 10 4XX -0.00006 0.00008 -0.06429 0.07979 -0.00035 11 4YY 0.00004 0.00019 0.06094 0.04105 -0.00026 12 4ZZ -0.00002 -0.00007 0.00467 -0.04396 0.00024 13 4XY -0.00006 -0.00012 0.07009 0.01990 -0.00012 14 4XZ 0.02191 -0.04282 0.00000 -0.00021 -0.02976 15 4YZ 0.01394 0.05927 -0.00002 0.00008 0.00487 16 2 H 1S -0.00011 0.00078 -0.38376 0.09200 -0.00025 17 2S -0.00071 0.00272 -0.51323 -0.21380 0.00133 18 3 C 1S 0.00004 -0.00003 -0.00592 0.02456 -0.00012 19 2S 0.00022 -0.00026 0.24790 0.32665 -0.00204 20 2PX -0.00016 -0.00034 -0.31217 -0.19838 0.00108 21 2PY -0.00016 -0.00052 -0.28544 -0.06650 0.00042 22 2PZ 0.75293 0.28847 -0.00016 -0.00005 -0.02276 23 3S 0.00070 -0.00400 0.42400 -0.35490 0.00199 24 3PX -0.00010 0.00327 0.69676 0.40233 -0.00181 25 3PY 0.00009 0.00339 1.00660 0.13170 -0.00061 26 3PZ -1.25204 -0.38317 0.00086 -0.00014 0.00648 27 4XX 0.00001 -0.00002 -0.06406 0.07985 -0.00040 28 4YY 0.00014 -0.00036 0.06071 0.04105 -0.00027 29 4ZZ -0.00007 0.00012 0.00468 -0.04397 0.00024 30 4XY 0.00006 0.00006 -0.07039 -0.01984 0.00011 31 4XZ -0.02194 -0.04273 -0.00006 -0.00020 -0.02975 32 4YZ 0.01391 -0.05935 -0.00006 -0.00010 -0.00493 33 4 H 1S 0.00010 -0.00007 -0.38384 0.09189 -0.00045 34 2S -0.00017 -0.00188 -0.51279 -0.21269 0.00090 35 5 O 1S -0.00001 -0.00002 0.00235 0.00838 -0.00004 36 2S 0.00005 -0.00006 0.06110 -0.28910 0.00155 37 2PX -0.00004 -0.00025 -0.16372 0.28076 -0.00137 38 2PY -0.00004 0.00028 -0.19323 -0.14258 0.00072 39 2PZ 0.07023 -0.25956 -0.00037 0.00034 0.13474 40 3S -0.00002 0.00119 0.02815 0.40850 -0.00238 41 3PX 0.00005 0.00041 0.07008 -0.19642 0.00098 42 3PY -0.00021 -0.00039 -0.08495 0.22781 -0.00103 43 3PZ 0.11494 -0.03190 -0.00008 -0.00136 -0.29068 44 4XX 0.00002 -0.00008 0.09131 -0.03055 0.00015 45 4YY 0.00001 0.00007 -0.01598 -0.14152 0.00075 46 4ZZ -0.00002 -0.00002 -0.01362 -0.09261 0.00050 47 4XY 0.00001 -0.00012 0.04659 -0.00468 0.00000 48 4XZ 0.02879 -0.00235 0.00002 0.00023 0.04903 49 4YZ -0.03233 -0.03338 0.00001 0.00022 0.04991 50 6 O 1S -0.00002 0.00002 0.00235 0.00836 -0.00004 51 2S -0.00010 0.00046 0.06115 -0.28909 0.00160 52 2PX -0.00017 0.00008 -0.16405 0.28040 -0.00136 53 2PY -0.00015 -0.00015 0.19292 0.14308 -0.00072 54 2PZ -0.07018 -0.25980 -0.00018 0.00042 0.13471 55 3S 0.00118 -0.00236 0.02820 0.40893 -0.00289 56 3PX 0.00034 -0.00036 0.07000 -0.19594 0.00079 57 3PY 0.00053 -0.00081 0.08521 -0.22788 0.00097 58 3PZ -0.11494 -0.03167 0.00011 -0.00145 -0.29070 59 4XX 0.00007 0.00004 0.09149 -0.03060 0.00011 60 4YY -0.00001 0.00015 -0.01610 -0.14149 0.00076 61 4ZZ -0.00011 0.00021 -0.01362 -0.09262 0.00054 62 4XY 0.00004 -0.00006 -0.04636 0.00497 -0.00001 63 4XZ -0.02873 -0.00248 0.00002 0.00030 0.04912 64 4YZ -0.03239 0.03339 0.00004 -0.00023 -0.04980 65 7 C 1S 0.00000 0.00003 0.02322 -0.07608 0.00039 66 2S 0.00019 -0.00004 0.36901 0.16321 -0.00160 67 2PX 0.00004 -0.00018 0.07381 -0.32234 0.00150 68 2PY -0.00010 -0.00013 0.00001 -0.00015 0.00010 69 2PZ 0.00002 -0.65441 -0.00091 -0.00511 -0.88379 70 3S -0.00050 0.00014 -0.78784 -0.12890 0.00249 71 3PX 0.00029 0.00065 0.49136 0.83088 -0.00399 72 3PY 0.00017 -0.00017 0.00036 0.00075 -0.00018 73 3PZ -0.00010 1.93911 0.00228 0.01080 1.77413 74 4XX -0.00005 0.00018 -0.06481 -0.07976 0.00031 75 4YY 0.00002 -0.00010 0.11517 0.09956 -0.00061 76 4ZZ 0.00003 -0.00002 0.04647 -0.08209 0.00054 77 4XY 0.00002 -0.00004 -0.00019 -0.00019 0.00001 78 4XZ -0.00002 0.10894 0.00005 -0.00094 -0.18436 79 4YZ 0.00348 0.00004 -0.00003 0.00006 -0.00014 80 8 H 1S 0.00007 0.35349 0.19715 -0.60028 -0.64245 81 2S 0.00018 0.66645 0.31545 0.69490 1.58739 82 9 H 1S 0.00016 -0.35287 0.19709 -0.59369 0.64891 83 2S 0.00022 -0.66706 0.31285 0.67637 -1.59593 41 42 43 44 45 V V V V V Eigenvalues -- 0.83618 0.87411 0.89742 0.96958 0.99004 1 1 C 1S -0.01176 0.01483 0.01557 0.00001 -0.01403 2 2S 0.07225 -0.79391 0.06640 -0.00062 -0.78563 3 2PX 0.53132 -0.35150 -0.16013 -0.00004 -0.09534 4 2PY -0.66328 0.42100 0.05089 -0.00062 -0.23320 5 2PZ -0.00099 0.00051 0.00001 -0.06318 0.00060 6 3S 2.23930 1.93176 0.00450 0.00091 1.41142 7 3PX -2.63419 0.81826 0.27520 0.00292 1.69737 8 3PY 3.32618 -1.14645 -0.06135 -0.00004 -0.21021 9 3PZ 0.00158 -0.00130 -0.00007 0.43352 -0.00175 10 4XX -0.01031 -0.02130 0.08670 -0.00016 -0.16584 11 4YY 0.13897 -0.02690 0.00729 0.00006 -0.00369 12 4ZZ -0.00918 -0.06594 -0.04485 -0.00001 0.01272 13 4XY 0.02498 -0.12464 -0.01920 0.00012 0.06663 14 4XZ 0.00000 -0.00002 0.00000 0.00124 0.00024 15 4YZ -0.00004 0.00002 0.00001 -0.01300 -0.00029 16 2 H 1S -0.21483 0.39983 0.11125 -0.00129 -0.59560 17 2S 2.37052 -1.77503 -0.29725 -0.00040 -0.73094 18 3 C 1S 0.01177 0.01484 0.01557 0.00002 0.01404 19 2S -0.07193 -0.79395 0.06645 0.00128 0.78586 20 2PX -0.53006 -0.35075 -0.16005 0.00028 0.09594 21 2PY -0.66435 -0.42182 -0.05126 -0.00054 -0.23300 22 2PZ -0.00048 -0.00022 -0.00003 0.06322 0.00019 23 3S -2.23993 1.93199 0.00440 -0.00223 -1.41178 24 3PX 2.62747 0.81591 0.27496 -0.00301 -1.69694 25 3PY 3.33145 1.14822 0.06199 -0.00023 -0.21364 26 3PZ 0.00025 0.00083 0.00001 -0.43370 0.00041 27 4XX 0.01026 -0.02171 0.08664 0.00021 0.16560 28 4YY -0.13886 -0.02645 0.00735 0.00001 0.00396 29 4ZZ 0.00917 -0.06596 -0.04485 -0.00001 -0.01272 30 4XY 0.02530 0.12467 0.01940 0.00016 0.06701 31 4XZ -0.00001 0.00004 0.00001 -0.00126 0.00016 32 4YZ 0.00005 0.00001 -0.00002 -0.01298 0.00030 33 4 H 1S 0.21475 0.40003 0.11134 0.00107 0.59546 34 2S -2.37025 -1.77528 -0.29730 0.00122 0.73110 35 5 O 1S -0.00748 -0.01255 0.00133 0.00002 0.00910 36 2S -0.06985 -0.01049 -0.26379 0.00012 -0.14690 37 2PX -0.03814 0.00170 0.13724 0.00007 0.17024 38 2PY 0.02321 0.10595 -0.28806 0.00031 -0.05750 39 2PZ 0.00051 -0.00011 -0.00017 -0.66293 0.00086 40 3S 0.76370 0.15020 0.20651 -0.00101 -0.02243 41 3PX 0.20887 -0.03755 -0.01975 -0.00046 -0.50977 42 3PY -0.31683 -0.39799 0.46724 -0.00012 0.22908 43 3PZ -0.00021 0.00003 0.00017 0.85132 -0.00132 44 4XX -0.02047 -0.05651 -0.11145 -0.00003 -0.07891 45 4YY 0.02597 0.05000 -0.08511 0.00010 0.01554 46 4ZZ -0.04567 -0.01020 -0.08554 0.00009 -0.05915 47 4XY -0.06369 -0.01458 -0.06625 -0.00010 -0.05531 48 4XZ 0.00004 -0.00003 -0.00002 -0.05573 0.00008 49 4YZ -0.00002 0.00002 -0.00001 0.00571 0.00003 50 6 O 1S 0.00748 -0.01256 0.00133 -0.00002 -0.00911 51 2S 0.06972 -0.01050 -0.26385 0.00007 0.14683 52 2PX 0.03823 0.00186 0.13674 -0.00021 -0.17023 53 2PY 0.02336 -0.10594 0.28833 0.00001 -0.05783 54 2PZ 0.00023 0.00017 -0.00008 0.66243 -0.00108 55 3S -0.76348 0.15031 0.20687 0.00058 0.02266 56 3PX -0.20834 -0.03817 -0.01888 0.00089 0.50955 57 3PY -0.31723 0.39795 -0.46724 0.00015 0.23004 58 3PZ -0.00022 -0.00004 0.00008 -0.85068 0.00145 59 4XX 0.02069 -0.05656 -0.11167 0.00010 0.07907 60 4YY -0.02626 0.05004 -0.08493 -0.00007 -0.01573 61 4ZZ 0.04561 -0.01021 -0.08557 0.00001 0.05912 62 4XY -0.06360 0.01435 0.06618 -0.00007 -0.05510 63 4XZ 0.00001 0.00001 0.00001 0.05574 -0.00019 64 4YZ -0.00002 0.00001 0.00003 0.00580 -0.00008 65 7 C 1S -0.00002 -0.01071 -0.00979 -0.00002 0.00000 66 2S 0.00008 0.06430 -1.22285 -0.00041 -0.00004 67 2PX 0.00000 -0.03069 0.48316 -0.00005 -0.00019 68 2PY -0.06794 0.00000 0.00045 0.00014 0.15608 69 2PZ 0.00093 0.00004 0.00004 -0.00012 -0.00059 70 3S -0.00011 -0.31347 3.10335 0.00092 0.00001 71 3PX 0.00011 -0.12228 -0.38124 0.00014 0.00060 72 3PY 0.15338 -0.00019 -0.00017 -0.00065 -0.57083 73 3PZ -0.00305 0.00012 -0.00007 0.00010 0.00191 74 4XX 0.00001 0.04062 -0.05990 -0.00004 0.00006 75 4YY 0.00001 -0.03828 -0.08374 -0.00005 -0.00004 76 4ZZ -0.00003 -0.03562 0.02117 0.00002 -0.00001 77 4XY -0.02161 0.00008 0.00005 -0.00006 -0.01760 78 4XZ -0.00010 -0.00002 0.00014 -0.00013 0.00004 79 4YZ -0.00001 0.00002 -0.00001 0.12601 -0.00023 80 8 H 1S -0.00051 -0.07125 0.36338 -0.00007 0.00007 81 2S -0.00111 0.09793 -1.19824 0.00009 0.00103 82 9 H 1S 0.00023 -0.07137 0.36288 -0.00001 -0.00014 83 2S 0.00154 0.09800 -1.19742 -0.00031 -0.00096 46 47 48 49 50 V V V V V Eigenvalues -- 1.02689 1.05118 1.06937 1.14511 1.20195 1 1 C 1S -0.00733 0.02635 0.00003 -0.00195 0.01334 2 2S -0.80138 0.86622 0.00117 0.11486 0.27803 3 2PX -0.22354 -0.04978 0.00002 0.08142 0.08807 4 2PY -0.26319 -0.00731 0.00027 -0.07343 0.13983 5 2PZ -0.00008 0.00036 0.01088 -0.00008 0.00016 6 3S 4.17900 -4.05318 -0.00621 -1.05560 -0.69731 7 3PX -0.09762 1.93281 0.00127 0.27456 0.78357 8 3PY 2.22750 -1.75288 -0.00245 0.64848 -0.41634 9 3PZ -0.00025 -0.00051 0.12975 0.00044 -0.00056 10 4XX 0.01503 0.06122 -0.00001 0.01509 -0.04481 11 4YY 0.03838 -0.01897 0.00002 0.02203 0.08688 12 4ZZ -0.06644 0.02396 0.00000 -0.05767 -0.07138 13 4XY -0.00248 0.03066 -0.00010 -0.14122 -0.02928 14 4XZ 0.00000 0.00030 0.08508 -0.00013 0.00006 15 4YZ 0.00015 -0.00026 0.12566 -0.00018 -0.00005 16 2 H 1S 0.11757 -0.47045 0.00001 0.07184 -0.22662 17 2S 0.00642 -0.36612 -0.00043 0.20744 -0.24568 18 3 C 1S 0.00732 -0.02635 -0.00001 -0.00196 0.01336 19 2S 0.80128 -0.86606 -0.00063 0.11465 0.27827 20 2PX 0.22406 0.04985 -0.00020 0.08125 0.08837 21 2PY -0.26276 -0.00725 0.00041 0.07360 -0.13969 22 2PZ -0.00001 0.00016 0.01093 0.00002 -0.00003 23 3S -4.17875 4.05324 0.00436 -1.05466 -0.69941 24 3PX 0.09283 -1.92907 -0.00068 0.27585 0.78384 25 3PY 2.22774 -1.75652 -0.00349 -0.64838 0.41936 26 3PZ -0.00009 0.00026 0.12944 -0.00037 0.00054 27 4XX -0.01501 -0.06133 0.00008 0.01458 -0.04491 28 4YY -0.03840 0.01910 0.00003 0.02254 0.08695 29 4ZZ 0.06644 -0.02397 -0.00008 -0.05768 -0.07137 30 4XY -0.00242 0.03043 0.00010 0.14123 0.02895 31 4XZ 0.00002 0.00016 0.08531 -0.00007 0.00002 32 4YZ -0.00013 0.00023 -0.12549 0.00015 -0.00009 33 4 H 1S -0.11750 0.47028 0.00027 0.07184 -0.22691 34 2S -0.00643 0.36609 0.00061 0.20740 -0.24614 35 5 O 1S 0.00752 0.00512 -0.00002 -0.02785 -0.01070 36 2S 0.49517 0.08707 -0.00091 -0.45138 -0.22927 37 2PX -0.21274 0.10715 0.00017 -0.37803 -0.30022 38 2PY 0.32567 0.38809 -0.00056 -0.28544 0.24029 39 2PZ 0.00084 0.00008 0.57401 -0.00047 0.00030 40 3S -0.90704 -1.01115 0.00190 1.35386 0.30572 41 3PX 0.57299 -0.64391 -0.00061 0.92494 1.01765 42 3PY -0.63024 -0.39088 0.00107 0.43501 -0.33952 43 3PZ -0.00120 -0.00026 -0.95278 0.00092 -0.00071 44 4XX 0.20897 -0.03942 -0.00041 -0.25784 -0.06726 45 4YY 0.12967 -0.05586 -0.00019 0.03540 -0.14564 46 4ZZ 0.13137 0.16843 -0.00028 -0.20423 0.04468 47 4XY -0.00218 0.02648 -0.00003 -0.02895 -0.00198 48 4XZ -0.00004 -0.00001 -0.09348 0.00010 -0.00004 49 4YZ -0.00010 0.00008 -0.10076 0.00014 -0.00006 50 6 O 1S -0.00752 -0.00512 0.00000 -0.02786 -0.01072 51 2S -0.49521 -0.08716 0.00006 -0.45156 -0.22954 52 2PX 0.21224 -0.10793 -0.00063 -0.37853 -0.29967 53 2PY 0.32611 0.38782 0.00018 0.28478 -0.24091 54 2PZ 0.00038 -0.00053 0.57446 -0.00035 -0.00012 55 3S 0.90712 1.01146 0.00037 1.35434 0.30639 56 3PX -0.57209 0.64462 0.00165 0.92558 1.01652 57 3PY -0.63118 -0.38944 -0.00017 -0.43310 0.34143 58 3PZ -0.00061 0.00081 -0.95333 0.00072 0.00012 59 4XX -0.20898 0.03933 0.00008 -0.25800 -0.06743 60 4YY -0.12969 0.05593 0.00011 0.03547 -0.14570 61 4ZZ -0.13140 -0.16844 -0.00013 -0.20428 0.04463 62 4XY -0.00238 0.02642 0.00001 0.02830 0.00216 63 4XZ -0.00008 -0.00009 -0.09367 0.00018 -0.00008 64 4YZ 0.00012 -0.00010 0.10059 -0.00014 -0.00001 65 7 C 1S 0.00001 -0.00001 0.00003 0.02644 -0.09370 66 2S 0.00023 -0.00013 0.00086 0.47373 -1.52981 67 2PX 0.00019 0.00001 -0.00008 -0.09257 -0.14561 68 2PY -0.22803 -0.05859 0.00019 -0.00005 -0.00011 69 2PZ -0.00001 -0.00046 -0.13715 0.00015 -0.00024 70 3S -0.00057 -0.00003 -0.00127 -0.49594 3.79828 71 3PX -0.00089 0.00021 0.00092 0.15228 0.22249 72 3PY 0.89217 -0.35661 -0.00144 0.00023 0.00079 73 3PZ 0.00054 0.00145 1.13189 -0.00128 0.00133 74 4XX 0.00007 0.00014 0.00028 0.33487 -0.06105 75 4YY -0.00006 -0.00019 0.00011 -0.03331 -0.05818 76 4ZZ -0.00001 0.00001 -0.00018 -0.13315 -0.06012 77 4XY -0.05338 -0.10074 -0.00002 0.00045 0.00001 78 4XZ 0.00011 -0.00001 0.15500 -0.00039 0.00007 79 4YZ -0.00006 -0.00003 0.00016 0.00006 0.00001 80 8 H 1S 0.00015 0.00001 0.24161 -0.07962 -0.34113 81 2S 0.00012 0.00077 0.24891 0.31051 -0.61820 82 9 H 1S -0.00015 -0.00012 -0.24166 -0.07898 -0.34157 83 2S 0.00014 -0.00083 -0.24764 0.31104 -0.61924 51 52 53 54 55 V V V V V Eigenvalues -- 1.36145 1.39301 1.41138 1.45089 1.53326 1 1 C 1S -0.01915 -0.00005 -0.00001 0.00002 0.00273 2 2S -0.09818 -0.00062 0.00007 0.00134 -0.16862 3 2PX 0.07338 -0.00002 0.00024 0.00062 -0.05853 4 2PY 0.06077 0.00005 -0.00007 0.00031 -0.15421 5 2PZ -0.00060 -0.04044 0.01358 0.18163 0.00018 6 3S 0.71612 0.00181 -0.00044 -0.00346 -0.79279 7 3PX 0.20232 0.00007 -0.00012 0.00248 -0.35763 8 3PY 2.04025 0.00432 0.00153 0.00089 1.19241 9 3PZ 0.00113 -0.21101 -0.06804 -0.04315 0.00152 10 4XX -0.10974 -0.00034 -0.00023 0.00031 -0.20117 11 4YY 0.03185 0.00008 0.00008 -0.00020 0.06266 12 4ZZ 0.01758 0.00008 0.00010 -0.00011 0.07846 13 4XY -0.09769 0.00017 -0.00015 -0.00081 0.10265 14 4XZ -0.00091 -0.20754 0.40190 0.29256 -0.00006 15 4YZ 0.00141 -0.04770 0.22183 -0.54617 -0.00110 16 2 H 1S 0.32041 0.00090 0.00027 0.00002 0.52785 17 2S 0.47935 0.00088 0.00077 0.00051 0.49448 18 3 C 1S 0.01915 0.00003 0.00001 -0.00002 0.00273 19 2S 0.09814 0.00005 -0.00006 -0.00037 -0.16851 20 2PX -0.07353 -0.00026 -0.00007 -0.00024 -0.05882 21 2PY 0.06066 0.00026 -0.00003 -0.00033 0.15401 22 2PZ -0.00059 0.04027 0.01353 0.18166 0.00071 23 3S -0.71604 -0.00222 0.00013 0.00673 -0.79338 24 3PX -0.20665 -0.00077 0.00013 -0.00082 -0.35504 25 3PY 2.03976 0.00266 0.00141 0.00639 -1.19324 26 3PZ -0.00067 0.21093 -0.06839 -0.04289 -0.00151 27 4XX 0.11006 -0.00002 0.00010 0.00067 -0.20086 28 4YY -0.03218 -0.00004 -0.00011 -0.00002 0.06229 29 4ZZ -0.01758 0.00008 0.00007 -0.00029 0.07847 30 4XY -0.09737 -0.00034 0.00006 -0.00016 -0.10329 31 4XZ -0.00125 0.20797 0.40204 0.29166 0.00162 32 4YZ -0.00122 -0.04830 -0.22091 0.54670 0.00177 33 4 H 1S -0.32033 0.00002 -0.00037 -0.00248 0.52799 34 2S -0.47928 -0.00044 -0.00058 -0.00260 0.49448 35 5 O 1S 0.01081 0.00006 0.00003 0.00004 0.04375 36 2S 0.33414 0.00090 0.00073 0.00186 0.46669 37 2PX 0.54305 0.00065 0.00025 0.00180 -0.18243 38 2PY 0.05986 -0.00006 -0.00015 0.00008 -0.22668 39 2PZ -0.00052 0.11359 -0.11420 0.07348 0.00002 40 3S -0.65742 -0.00236 -0.00159 -0.00367 -1.57685 41 3PX -1.68983 -0.00209 -0.00081 -0.00696 0.88469 42 3PY -0.39614 0.00015 0.00019 -0.00181 1.07093 43 3PZ 0.00133 -0.25040 0.35167 -0.21865 0.00029 44 4XX 0.23258 0.00057 0.00033 0.00087 0.29932 45 4YY 0.01205 -0.00006 0.00034 0.00081 -0.04100 46 4ZZ 0.00040 0.00023 -0.00009 -0.00044 0.15838 47 4XY -0.08537 -0.00006 -0.00007 -0.00059 0.24243 48 4XZ 0.00075 -0.35545 -0.30748 -0.02954 -0.00034 49 4YZ 0.00012 -0.20213 0.24204 0.06681 0.00144 50 6 O 1S -0.01081 0.00004 -0.00007 -0.00028 0.04376 51 2S -0.33415 0.00012 -0.00111 -0.00450 0.46681 52 2PX -0.54319 -0.00104 -0.00022 -0.00066 -0.18285 53 2PY 0.05891 0.00035 -0.00017 -0.00110 0.22639 54 2PZ 0.00003 -0.11392 -0.11406 0.07338 0.00023 55 3S 0.65758 -0.00106 0.00280 0.01241 -1.57682 56 3PX 1.69042 0.00329 0.00072 0.00231 0.88624 57 3PY -0.39292 -0.00167 0.00047 0.00357 -1.06919 58 3PZ 0.00004 0.25118 0.35128 -0.21835 -0.00124 59 4XX -0.23227 -0.00003 -0.00039 -0.00245 0.30017 60 4YY -0.01229 0.00003 -0.00034 -0.00073 -0.04167 61 4ZZ -0.00044 0.00021 -0.00020 -0.00047 0.15833 62 4XY -0.08591 -0.00044 0.00005 0.00055 -0.24168 63 4XZ -0.00022 0.35527 -0.30760 -0.02902 0.00001 64 4YZ 0.00068 -0.20164 -0.24223 -0.06721 0.00108 65 7 C 1S 0.00000 -0.00002 0.00002 0.00009 -0.03568 66 2S 0.00000 -0.00031 0.00014 0.00132 -0.48753 67 2PX 0.00022 0.00029 -0.00009 -0.00080 0.27950 68 2PY -0.18927 -0.00030 0.00003 -0.00015 0.00030 69 2PZ 0.00059 -0.00005 -0.02567 -0.14772 -0.00038 70 3S -0.00040 0.00235 -0.00080 -0.00810 3.05307 71 3PX 0.00101 0.00035 -0.00004 -0.00065 0.39588 72 3PY -1.07667 -0.00184 0.00009 -0.00144 0.00077 73 3PZ -0.00279 -0.00041 -0.15931 0.75966 0.00146 74 4XX 0.00029 -0.00020 -0.00009 0.00054 -0.27408 75 4YY -0.00031 0.00022 0.00002 -0.00080 0.37232 76 4ZZ 0.00001 0.00005 0.00006 0.00009 -0.04194 77 4XY -0.17847 -0.00019 -0.00002 -0.00027 -0.00067 78 4XZ -0.00010 -0.00059 -0.13917 0.04613 0.00016 79 4YZ -0.00091 0.58660 -0.00062 0.00041 -0.00115 80 8 H 1S -0.00023 -0.00016 -0.04164 0.07612 -0.16218 81 2S -0.00125 -0.00036 0.05864 0.35031 -0.38554 82 9 H 1S 0.00030 0.00003 0.04183 -0.07521 -0.16249 83 2S 0.00136 -0.00024 -0.05840 -0.34819 -0.38704 56 57 58 59 60 V V V V V Eigenvalues -- 1.57878 1.67359 1.71439 1.86908 1.90601 1 1 C 1S -0.00002 0.03730 -0.00771 0.00522 0.01581 2 2S 0.00024 0.65301 -0.02229 0.15386 0.41683 3 2PX 0.00004 0.01799 -0.07560 0.19000 -0.23951 4 2PY 0.00043 0.06295 -0.03172 0.05354 -0.01667 5 2PZ -0.10604 -0.00016 0.00002 -0.00015 0.00001 6 3S 0.00324 -5.22852 0.72301 -0.20943 -0.13117 7 3PX 0.00045 2.62539 -0.14494 0.19514 0.38963 8 3PY -0.00325 -2.79027 -0.35936 -0.13462 -0.20037 9 3PZ 0.13183 -0.00004 -0.00053 -0.00041 -0.00025 10 4XX 0.00063 -0.00118 0.14967 0.10062 -0.41644 11 4YY -0.00021 -0.01750 0.03505 -0.14029 0.06569 12 4ZZ -0.00026 -0.07082 -0.22335 0.10348 0.36734 13 4XY 0.00008 0.08066 0.04417 -0.57227 -0.10471 14 4XZ -0.38776 -0.00094 0.00008 -0.00017 0.00003 15 4YZ 0.02590 0.00084 -0.00007 -0.00015 0.00005 16 2 H 1S -0.00144 -0.23664 -0.15537 -0.42403 -0.03503 17 2S -0.00139 -1.02416 -0.18741 0.07160 -0.18324 18 3 C 1S 0.00000 -0.03730 -0.00765 0.00519 0.01597 19 2S 0.00057 -0.65308 -0.02130 0.15356 0.42155 20 2PX 0.00015 -0.01818 -0.07559 0.19021 -0.24233 21 2PY -0.00047 0.06296 0.03145 -0.05384 0.02002 22 2PZ 0.10607 -0.00019 0.00003 0.00006 0.00001 23 3S 0.00077 5.22969 0.71465 -0.20419 -0.16841 24 3PX 0.00147 -2.61979 -0.14154 0.19287 0.40413 25 3PY 0.00298 -2.79505 0.36361 0.13069 0.23443 26 3PZ -0.13183 0.00044 0.00022 0.00038 0.00009 27 4XX 0.00042 0.00108 0.14988 0.09832 -0.41688 28 4YY -0.00018 0.01787 0.03486 -0.13797 0.06610 29 4ZZ -0.00014 0.07049 -0.22352 0.10351 0.36799 30 4XY 0.00006 0.08048 -0.04403 0.57236 0.10673 31 4XZ 0.38769 -0.00056 0.00022 0.00008 0.00012 32 4YZ 0.02680 -0.00097 -0.00004 -0.00023 0.00014 33 4 H 1S -0.00111 0.23645 -0.15576 -0.42311 -0.04170 34 2S -0.00126 1.02379 -0.18906 0.07278 -0.19261 35 5 O 1S -0.00016 0.07371 0.06269 -0.01139 0.00185 36 2S -0.00222 1.15943 0.82130 0.13215 0.57223 37 2PX 0.00025 -0.02913 0.00310 0.09426 0.16201 38 2PY 0.00075 -0.20355 -0.00992 -0.03503 -0.14238 39 2PZ 0.02016 -0.00002 0.00004 -0.00010 -0.00001 40 3S 0.00681 -3.82314 -2.80580 -0.10993 -1.17056 41 3PX -0.00180 -0.35443 -0.06161 0.31399 0.00319 42 3PY -0.00347 1.09414 0.72476 0.08918 0.39302 43 3PZ 0.12905 -0.00003 -0.00015 0.00034 0.00003 44 4XX -0.00110 0.27368 0.33466 0.01586 -0.13500 45 4YY -0.00031 0.57720 0.47375 0.07503 0.21071 46 4ZZ -0.00036 -0.00883 -0.23949 -0.07386 0.19941 47 4XY -0.00063 -0.04444 -0.07557 0.09154 -0.05339 48 4XZ -0.22664 0.00005 -0.00013 -0.00053 -0.00015 49 4YZ 0.43814 -0.00025 0.00004 -0.00033 -0.00014 50 6 O 1S -0.00009 -0.07360 0.06280 -0.01137 0.00105 51 2S -0.00086 -1.15822 0.82288 0.13144 0.57929 52 2PX 0.00048 0.02958 0.00314 0.09442 0.15471 53 2PY -0.00054 -0.20354 0.01021 0.03443 0.15293 54 2PZ -0.02009 -0.00020 -0.00009 -0.00027 -0.00007 55 3S 0.00313 3.81875 -2.81088 -0.10839 -1.17559 56 3PX -0.00276 0.35233 -0.06102 0.31393 0.01102 57 3PY 0.00275 1.09360 -0.72642 -0.08705 -0.40715 58 3PZ -0.12921 0.00057 0.00003 0.00079 0.00024 59 4XX -0.00070 -0.27291 0.33472 0.01522 -0.12775 60 4YY 0.00011 -0.57676 0.47493 0.07581 0.19829 61 4ZZ -0.00020 0.00849 -0.23956 -0.07412 0.20402 62 4XY 0.00060 -0.04375 0.07528 -0.09117 0.05318 63 4XZ 0.22584 0.00039 0.00011 0.00005 -0.00016 64 4YZ 0.43852 0.00041 0.00034 0.00081 0.00042 65 7 C 1S 0.00011 -0.00001 -0.05998 -0.01282 -0.06210 66 2S 0.00152 -0.00054 -0.88341 -0.22137 -0.52007 67 2PX -0.00074 -0.00032 0.00125 0.03800 0.02523 68 2PY -0.00005 0.33058 -0.00015 0.00023 -0.00444 69 2PZ 0.00001 -0.00002 -0.00009 -0.00006 -0.00014 70 3S -0.00894 0.00243 3.16812 0.83274 2.13686 71 3PX -0.00139 0.00026 1.08872 0.06116 0.60801 72 3PY -0.00020 0.61827 0.00085 -0.00003 0.00550 73 3PZ 0.00023 -0.00018 0.00002 -0.00171 -0.00025 74 4XX 0.00074 0.00005 0.27753 -0.42802 0.28215 75 4YY -0.00105 0.00026 0.03416 0.41253 -0.39948 76 4ZZ 0.00016 -0.00033 -0.29714 -0.00067 0.14758 77 4XY -0.00010 0.07941 0.00015 -0.00127 0.01071 78 4XZ 0.00017 0.00013 0.00000 0.00062 0.00021 79 4YZ -0.26078 -0.00021 -0.00007 0.00007 0.00006 80 8 H 1S 0.00050 -0.00009 -0.15339 -0.00970 -0.31931 81 2S 0.00119 -0.00035 -0.23807 -0.11452 -0.13148 82 9 H 1S 0.00037 0.00005 -0.15323 -0.00849 -0.31891 83 2S 0.00099 -0.00009 -0.23844 -0.11341 -0.13158 61 62 63 64 65 V V V V V Eigenvalues -- 1.90952 1.93909 1.99377 2.03649 2.17802 1 1 C 1S -0.00699 0.01686 0.00004 0.00869 0.04790 2 2S -0.16104 0.00281 0.00049 0.13077 0.41369 3 2PX 0.09028 0.03702 0.00010 -0.06619 -0.09973 4 2PY 0.14188 -0.29966 -0.00088 0.20020 0.29623 5 2PZ 0.00006 -0.00011 0.02626 0.00015 0.00069 6 3S 1.34429 -1.93019 -0.00450 -0.03501 -0.63409 7 3PX -0.55317 0.85054 0.00301 -0.11158 0.45880 8 3PY 1.17241 -1.47085 -0.00353 -0.15129 -0.40857 9 3PZ 0.00025 -0.00032 0.03515 0.00030 0.00155 10 4XX -0.00150 0.18252 -0.00071 0.36916 0.03417 11 4YY 0.00958 -0.18099 0.00065 -0.41603 -0.40247 12 4ZZ -0.02360 -0.06069 -0.00029 0.15430 0.54817 13 4XY 0.11650 -0.20986 -0.00123 0.13347 0.12487 14 4XZ 0.00012 -0.00015 -0.15345 -0.00031 -0.00079 15 4YZ -0.00023 0.00023 -0.01240 0.00031 0.00404 16 2 H 1S 0.23838 -0.36821 -0.00163 0.15946 0.22727 17 2S 0.33488 -0.43623 -0.00116 -0.07339 -0.27926 18 3 C 1S 0.00649 -0.01691 -0.00003 0.00869 0.04617 19 2S 0.14824 -0.00391 0.00012 0.13034 0.38830 20 2PX -0.08270 -0.03616 0.00008 -0.06555 -0.08879 21 2PY 0.14084 -0.29976 -0.00002 -0.20019 -0.29802 22 2PZ 0.00005 -0.00006 0.02630 0.00008 -0.00043 23 3S -1.33969 1.93136 0.00426 -0.03384 -0.52265 24 3PX 0.53825 -0.84883 -0.00122 -0.11248 0.40924 25 3PY 1.16710 -1.47294 -0.00319 0.15011 0.35164 26 3PZ -0.00027 0.00032 0.03526 -0.00016 -0.00119 27 4XX 0.01501 -0.18064 -0.00134 0.36991 0.05430 28 4YY -0.01201 0.18007 0.00120 -0.41676 -0.40217 29 4ZZ 0.01220 0.05963 0.00001 0.15418 0.52533 30 4XY 0.11430 -0.21173 0.00063 -0.13157 -0.12722 31 4XZ 0.00017 -0.00005 -0.15348 -0.00035 -0.00051 32 4YZ 0.00045 -0.00084 0.01169 0.00052 0.00469 33 4 H 1S -0.23794 0.36873 -0.00016 0.15946 0.22665 34 2S -0.32881 0.43640 0.00107 -0.07305 -0.25935 35 5 O 1S 0.02339 0.01818 -0.00003 0.02399 0.02478 36 2S -0.24918 0.08930 0.00006 0.38145 -0.19661 37 2PX 0.21539 0.11994 0.00111 -0.27849 0.01604 38 2PY 0.33106 -0.04831 -0.00006 -0.10049 0.12073 39 2PZ 0.00004 -0.00029 0.18658 0.00052 0.00026 40 3S 0.26046 -0.62302 -0.00032 -1.11730 -0.00418 41 3PX -0.20961 -0.25194 -0.00143 0.44038 0.28617 42 3PY -0.48796 0.35831 0.00030 0.47367 0.01361 43 3PZ -0.00015 0.00082 -0.56869 -0.00164 -0.00113 44 4XX -0.26293 0.37546 0.00073 0.01274 0.04841 45 4YY 0.40576 -0.20576 -0.00033 0.06720 0.01691 46 4ZZ -0.14247 -0.10486 -0.00047 0.10693 -0.00989 47 4XY -0.00816 0.41688 0.00128 -0.19740 0.02293 48 4XZ 0.00014 -0.00048 0.19529 0.00074 0.00109 49 4YZ 0.00024 -0.00086 0.48454 0.00137 0.00207 50 6 O 1S -0.02341 -0.01815 -0.00006 0.02401 0.02363 51 2S 0.23230 -0.08999 -0.00056 0.38081 -0.18846 52 2PX -0.22121 -0.12056 0.00088 -0.27814 0.02533 53 2PY 0.32620 -0.04876 -0.00039 0.09949 -0.11463 54 2PZ 0.00012 -0.00031 0.18668 0.00047 -0.00026 55 3S -0.22671 0.62388 0.00219 -1.11611 0.01738 56 3PX 0.21155 0.25106 -0.00046 0.44042 0.28490 57 3PY -0.47617 0.35912 0.00140 -0.47209 -0.01238 58 3PZ -0.00032 0.00097 -0.56887 -0.00157 0.00094 59 4XX 0.26726 -0.37661 -0.00053 0.01195 0.03659 60 4YY -0.41200 0.20670 0.00049 0.06807 0.01572 61 4ZZ 0.13617 0.10471 -0.00023 0.10664 0.00302 62 4XY -0.00817 0.41595 -0.00005 0.19681 -0.02447 63 4XZ -0.00001 -0.00010 0.19668 0.00016 -0.00313 64 4YZ -0.00025 0.00070 -0.48479 -0.00109 0.00246 65 7 C 1S 0.00087 0.00002 0.00006 -0.05770 -0.02078 66 2S 0.00791 0.00086 -0.00120 0.04649 -0.56968 67 2PX 0.00016 0.00039 -0.00058 0.25333 -0.04970 68 2PY -0.27618 -0.20763 -0.00015 0.00066 -0.00094 69 2PZ 0.00006 -0.00014 0.09560 0.00022 -0.00006 70 3S -0.03080 -0.00182 -0.00046 1.64333 1.21248 71 3PX -0.00969 -0.00092 0.00200 -0.01539 0.76809 72 3PY 0.28690 0.10364 -0.00035 0.00010 0.00180 73 3PZ 0.00044 -0.00221 1.55176 0.00427 -0.00029 74 4XX -0.00615 -0.00099 0.00030 -0.31188 0.36474 75 4YY 0.00753 0.00061 0.00078 -0.18195 0.36620 76 4ZZ -0.00194 0.00025 -0.00113 0.52017 -0.68539 77 4XY 0.60587 0.42565 0.00041 -0.00088 0.00205 78 4XZ -0.00017 0.00081 -0.58880 -0.00152 -0.00085 79 4YZ -0.00003 -0.00021 -0.00079 0.00035 0.00508 80 8 H 1S 0.00485 -0.00085 0.68011 -0.41450 0.22084 81 2S 0.00184 -0.00054 0.41185 -0.12502 -0.09801 82 9 H 1S 0.00437 0.00099 -0.67829 -0.41849 0.22067 83 2S 0.00168 0.00072 -0.41167 -0.12710 -0.09797 66 67 68 69 70 V V V V V Eigenvalues -- 2.17834 2.18722 2.21496 2.34543 2.38398 1 1 C 1S 0.04130 -0.00016 0.00014 0.00003 0.00001 2 2S 0.61586 -0.00027 0.00161 0.00008 -0.00014 3 2PX -0.25057 -0.00012 -0.00054 -0.00031 0.00019 4 2PY -0.04165 -0.00264 0.00053 0.00022 0.00003 5 2PZ -0.00014 0.06707 -0.06561 -0.09293 0.04312 6 3S -2.71480 -0.00989 -0.00487 0.00028 -0.00024 7 3PX 1.18848 0.00333 0.00263 -0.00029 0.00012 8 3PY -1.40326 -0.00518 -0.00268 0.00064 0.00007 9 3PZ -0.00026 0.13788 -0.10757 -0.39149 0.09867 10 4XX -0.48424 -0.00252 -0.00090 -0.00004 -0.00001 11 4YY -0.00667 0.00314 -0.00058 -0.00033 -0.00003 12 4ZZ 0.54674 -0.00189 0.00192 0.00062 0.00004 13 4XY -0.08274 -0.00170 -0.00001 0.00025 0.00009 14 4XZ -0.00123 0.02120 0.39736 0.50263 -0.31215 15 4YZ -0.00238 0.52037 0.17784 -0.47355 -0.05751 16 2 H 1S 0.01204 -0.00244 0.00042 0.00090 -0.00001 17 2S -0.48171 -0.00060 -0.00127 -0.00014 0.00006 18 3 C 1S -0.04323 -0.00057 0.00002 0.00003 0.00001 19 2S -0.63236 -0.00592 -0.00037 -0.00005 0.00014 20 2PX 0.25458 0.00199 0.00037 -0.00016 -0.00007 21 2PY -0.02897 0.00190 -0.00052 -0.00002 -0.00010 22 2PZ 0.00044 -0.06687 -0.06583 0.09287 0.04316 23 3S 2.73854 0.01884 0.00279 -0.00076 -0.00035 24 3PX -1.20328 -0.00942 -0.00112 0.00007 0.00036 25 3PY -1.42127 -0.01048 -0.00154 0.00027 0.00020 26 3PZ 0.00089 -0.13760 -0.10822 0.39135 0.09887 27 4XX 0.48266 0.00144 0.00094 0.00033 -0.00024 28 4YY 0.02291 0.00367 -0.00084 -0.00051 0.00007 29 4ZZ -0.56874 -0.00672 0.00009 0.00034 0.00020 30 4XY -0.07642 0.00065 -0.00014 -0.00044 -0.00002 31 4XZ -0.00054 -0.02335 0.39803 -0.50117 -0.31243 32 4YZ -0.00209 0.52078 -0.17534 -0.47472 0.05656 33 4 H 1S -0.02139 -0.00189 0.00029 0.00057 0.00010 34 2S 0.49271 0.00471 0.00041 -0.00027 -0.00022 35 5 O 1S 0.02738 -0.00009 0.00007 0.00007 -0.00003 36 2S -0.18917 0.00041 -0.00070 0.00004 -0.00002 37 2PX -0.22652 -0.00092 -0.00038 -0.00014 0.00000 38 2PY 0.14109 -0.00025 0.00039 0.00008 -0.00004 39 2PZ -0.00017 0.04613 -0.01320 0.08616 0.06869 40 3S -0.53241 -0.00177 -0.00051 -0.00112 0.00062 41 3PX 0.03078 -0.00265 0.00077 0.00029 0.00019 42 3PY 0.01913 -0.00034 0.00003 0.00048 -0.00024 43 3PZ 0.00054 -0.17272 0.06838 -0.32595 -0.28488 44 4XX 0.28730 0.00118 0.00071 0.00015 -0.00019 45 4YY 0.02944 -0.00009 -0.00002 0.00002 0.00020 46 4ZZ -0.31159 -0.00166 -0.00064 0.00018 -0.00016 47 4XY -0.04502 -0.00008 0.00013 -0.00004 -0.00007 48 4XZ -0.00220 0.26348 0.63858 -0.20263 -0.17520 49 4YZ -0.00174 0.35146 0.12112 0.42598 0.51344 50 6 O 1S -0.02838 -0.00036 -0.00002 0.00007 -0.00004 51 2S 0.19688 0.00133 0.00008 0.00036 -0.00038 52 2PX 0.22543 0.00099 0.00037 -0.00006 -0.00009 53 2PY 0.14632 0.00126 0.00009 0.00007 -0.00005 54 2PZ 0.00031 -0.04591 -0.01324 -0.08617 0.06865 55 3S 0.53266 0.00532 0.00082 -0.00178 0.00128 56 3PX -0.04248 -0.00251 0.00041 0.00025 0.00033 57 3PY 0.01970 0.00154 -0.00002 -0.00102 0.00052 58 3PZ -0.00100 0.17179 0.06858 0.32601 -0.28466 59 4XX -0.28889 -0.00172 -0.00060 0.00005 0.00011 60 4YY -0.03032 -0.00034 0.00009 -0.00031 0.00024 61 4ZZ 0.31171 0.00115 0.00056 0.00067 -0.00060 62 4XY -0.04462 0.00010 -0.00022 -0.00015 0.00018 63 4XZ 0.00001 -0.26535 0.63812 0.20249 -0.17430 64 4YZ -0.00158 0.35075 -0.11939 0.42646 -0.51339 65 7 C 1S 0.00043 0.00023 -0.00004 -0.00004 0.00000 66 2S 0.01175 0.00440 -0.00101 -0.00023 -0.00002 67 2PX 0.00105 0.00008 -0.00013 0.00026 -0.00018 68 2PY -0.03949 -0.00007 -0.00010 -0.00006 0.00009 69 2PZ -0.00006 0.00012 -0.00492 0.00007 -0.04320 70 3S -0.02518 -0.01163 0.00226 0.00197 -0.00026 71 3PX -0.01590 -0.00612 0.00110 0.00086 -0.00044 72 3PY 0.05066 0.00034 0.00010 -0.00005 0.00010 73 3PZ 0.00014 0.00079 0.21061 0.00018 0.14687 74 4XX -0.00769 -0.00259 0.00059 0.00045 -0.00001 75 4YY -0.00724 -0.00274 0.00053 0.00025 0.00000 76 4ZZ 0.01399 0.00498 -0.00103 -0.00065 -0.00002 77 4XY 0.08546 0.00059 0.00017 0.00000 0.00000 78 4XZ -0.00054 -0.00155 0.43829 -0.00040 0.84032 79 4YZ -0.00320 0.70779 0.00113 0.33890 0.00098 80 8 H 1S -0.00422 -0.00060 -0.12599 0.00028 -0.35206 81 2S 0.00198 0.00100 0.14135 -0.00018 0.19990 82 9 H 1S -0.00467 -0.00191 0.12629 0.00001 0.35159 83 2S 0.00203 0.00088 -0.14176 -0.00019 -0.19984 71 72 73 74 75 V V V V V Eigenvalues -- 2.52191 2.52853 2.67742 2.70629 2.73203 1 1 C 1S 0.00012 0.03647 -0.01409 0.02755 0.10680 2 2S -0.00099 -0.27057 0.01645 -0.17582 -0.30868 3 2PX 0.00110 0.26272 -0.28111 0.31217 0.27269 4 2PY 0.00056 0.11548 -0.35335 0.17673 -0.42604 5 2PZ 0.02512 -0.00006 -0.00001 0.00006 0.00026 6 3S -0.00174 -0.51301 0.98768 -0.52225 -3.92871 7 3PX 0.00155 0.39537 -0.85238 0.17056 1.20368 8 3PY -0.00033 -0.05081 0.17966 0.18922 -1.79228 9 3PZ -0.02877 0.00009 -0.00001 0.00015 0.00022 10 4XX -0.00139 -0.34957 0.51726 -0.10247 0.09270 11 4YY 0.00064 0.13720 -0.57709 -0.05256 -0.78817 12 4ZZ 0.00127 0.36487 -0.08433 0.21286 0.82502 13 4XY 0.00018 0.08282 0.03901 -0.31810 0.14594 14 4XZ 0.42206 -0.00134 0.00021 -0.00032 -0.00007 15 4YZ 0.56252 -0.00214 0.00017 -0.00037 0.00018 16 2 H 1S 0.00030 0.13984 0.03779 -0.01691 0.24707 17 2S -0.00051 -0.12933 0.15495 0.09803 -0.55668 18 3 C 1S 0.00013 0.03647 0.01417 0.02720 -0.10689 19 2S -0.00094 -0.27053 -0.01705 -0.17497 0.30932 20 2PX 0.00103 0.26288 0.28289 0.31102 -0.27292 21 2PY -0.00045 -0.11494 -0.35332 -0.17650 -0.42603 22 2PZ -0.02510 0.00012 0.00006 0.00008 0.00016 23 3S -0.00181 -0.51297 -0.98947 -0.50765 3.93075 24 3PX 0.00134 0.39523 0.85263 0.16504 -1.20063 25 3PY 0.00023 0.05171 0.18071 -0.19483 -1.79393 26 3PZ 0.02880 0.00000 -0.00003 -0.00006 0.00025 27 4XX -0.00108 -0.34923 -0.51790 -0.10248 -0.09267 28 4YY 0.00047 0.13689 0.57716 -0.05058 0.78874 29 4ZZ 0.00110 0.36488 0.08499 0.21020 -0.82570 30 4XY -0.00011 -0.08387 0.03736 0.31798 0.14271 31 4XZ -0.42332 0.00128 0.00002 0.00010 -0.00001 32 4YZ 0.56170 -0.00215 0.00002 -0.00020 -0.00041 33 4 H 1S 0.00032 0.13978 -0.03778 -0.01739 -0.24699 34 2S -0.00038 -0.12935 -0.15465 0.10005 0.55627 35 5 O 1S -0.00023 -0.06300 -0.05757 -0.04556 0.01083 36 2S -0.00300 -0.85473 -0.76069 -0.24391 0.55522 37 2PX 0.00001 0.00510 0.03279 -0.00344 0.07961 38 2PY 0.00027 0.08114 0.03297 -0.07726 -0.06556 39 2PZ 0.01217 -0.00006 0.00000 -0.00001 0.00001 40 3S 0.00976 2.75832 2.41473 1.06030 -1.61148 41 3PX 0.00055 0.14093 0.11623 0.30313 -0.73928 42 3PY -0.00402 -1.15544 -0.94054 -0.07132 0.51082 43 3PZ -0.09786 0.00047 0.00012 0.00013 -0.00008 44 4XX 0.00026 0.00103 0.13871 0.68655 -0.28350 45 4YY 0.00094 0.35053 0.31067 -0.55001 0.02703 46 4ZZ -0.00242 -0.68109 -0.61404 -0.36286 0.27114 47 4XY 0.00000 -0.01035 0.09210 0.09187 0.20432 48 4XZ -0.54677 0.00181 -0.00007 0.00003 0.00004 49 4YZ -0.03569 -0.00011 -0.00010 -0.00004 -0.00001 50 6 O 1S -0.00024 -0.06300 0.05744 -0.04576 -0.01068 51 2S -0.00309 -0.85482 0.75994 -0.24765 -0.55445 52 2PX -0.00001 0.00524 -0.03299 -0.00366 -0.07945 53 2PY -0.00027 -0.08117 0.03326 0.07695 -0.06593 54 2PZ -0.01219 0.00002 0.00001 0.00002 -0.00002 55 3S 0.01011 2.75833 -2.41126 1.07175 1.60817 56 3PX 0.00046 0.13882 -0.11317 0.30547 0.73671 57 3PY 0.00421 1.15568 -0.94040 0.07603 0.51207 58 3PZ 0.09796 -0.00001 -0.00031 0.00006 0.00019 59 4XX 0.00003 0.00104 -0.13701 0.68799 0.28066 60 4YY 0.00109 0.35048 -0.31175 -0.54955 -0.02464 61 4ZZ -0.00241 -0.68114 0.61291 -0.36538 -0.26997 62 4XY 0.00003 0.00965 0.09246 -0.08890 0.20486 63 4XZ 0.54661 -0.00164 -0.00003 -0.00013 0.00028 64 4YZ -0.03462 0.00062 -0.00031 0.00001 0.00016 65 7 C 1S 0.00030 0.08618 -0.00002 0.01591 0.00001 66 2S -0.00087 -0.27367 -0.00011 0.08564 -0.00009 67 2PX -0.00193 -0.55157 0.00041 -0.02524 -0.00015 68 2PY -0.00003 -0.00064 -0.60250 0.00096 0.12464 69 2PZ -0.00005 0.00017 0.00001 0.00002 -0.00005 70 3S -0.00812 -2.25833 -0.00057 -0.51168 0.00023 71 3PX -0.00314 -0.88850 0.00075 0.03956 -0.00006 72 3PY 0.00009 -0.00084 -0.67179 0.00075 -0.13202 73 3PZ -0.00022 0.00002 -0.00007 -0.00014 0.00039 74 4XX -0.00145 -0.45719 0.00191 0.48064 -0.00065 75 4YY -0.00039 -0.02776 -0.00223 -0.67504 0.00082 76 4ZZ 0.00242 0.66302 0.00019 0.20264 -0.00016 77 4XY 0.00005 -0.00033 -0.83681 0.00248 0.00474 78 4XZ 0.00046 -0.00014 0.00009 0.00003 -0.00006 79 4YZ -0.33613 0.00117 0.00010 0.00000 -0.00003 80 8 H 1S -0.00037 -0.03494 -0.00019 -0.08024 0.00020 81 2S 0.00073 0.19443 0.00023 0.15182 -0.00003 82 9 H 1S -0.00005 -0.03545 -0.00004 -0.08009 0.00002 83 2S 0.00077 0.19493 0.00020 0.15187 -0.00033 76 77 78 79 80 V V V V V Eigenvalues -- 2.82440 2.87609 3.08701 3.91610 3.97620 1 1 C 1S 0.01992 0.00159 0.02634 0.08009 0.04173 2 2S -0.20596 -0.01701 -0.17876 -0.50602 -0.41796 3 2PX 0.36585 0.21326 0.31647 -0.02866 -0.08893 4 2PY 0.08632 0.33649 0.29497 -0.01355 0.09050 5 2PZ 0.00010 0.00004 0.00003 -0.00004 -0.00013 6 3S -0.71491 0.13050 -0.78000 -0.79230 2.72161 7 3PX 0.39628 0.30832 0.83111 0.36385 -1.78941 8 3PY 0.24598 0.22041 0.32699 0.04472 0.94507 9 3PZ 0.00014 0.00005 0.00009 0.00020 -0.00009 10 4XX -0.45740 -0.41275 -0.37481 0.36245 0.25751 11 4YY 0.19453 0.50847 0.35551 0.29058 0.32060 12 4ZZ 0.17021 -0.00951 0.14334 0.37875 0.09342 13 4XY -0.15488 0.59334 -0.81361 0.13865 -0.06806 14 4XZ -0.00011 -0.00014 -0.00024 0.00005 0.00012 15 4YZ -0.00003 -0.00021 0.00002 0.00005 -0.00011 16 2 H 1S 0.03141 0.23810 -0.29889 0.04780 -0.02939 17 2S 0.00640 -0.14872 0.08763 0.00670 0.58469 18 3 C 1S 0.01985 -0.00159 -0.02635 0.08017 -0.04155 19 2S -0.20570 0.01721 0.17885 -0.50680 0.41668 20 2PX 0.36546 -0.21430 -0.31714 -0.02882 0.08868 21 2PY -0.08524 0.33606 0.29440 0.01331 0.09075 22 2PZ 0.00000 -0.00003 -0.00008 -0.00001 -0.00004 23 3S -0.71286 -0.12993 0.78029 -0.78754 -2.72327 24 3PX 0.39562 -0.30911 -0.83182 0.36089 1.78796 25 3PY -0.24583 0.22007 0.32547 -0.04561 0.94837 26 3PZ -0.00005 -0.00008 -0.00013 -0.00003 -0.00008 27 4XX -0.45730 0.41111 0.37770 0.36337 -0.25643 28 4YY 0.19458 -0.50658 -0.35840 0.29074 -0.32013 29 4ZZ 0.16978 0.00948 -0.14341 0.37893 -0.09261 30 4XY 0.15404 0.59547 -0.81194 -0.13847 -0.06810 31 4XZ 0.00001 -0.00005 0.00011 -0.00003 0.00008 32 4YZ 0.00000 0.00015 0.00001 -0.00001 0.00011 33 4 H 1S 0.03105 -0.23815 0.29885 0.04776 0.02945 34 2S 0.00683 0.14873 -0.08769 0.00766 -0.58445 35 5 O 1S -0.00391 -0.02928 0.01037 -0.36430 -0.41057 36 2S 0.06051 -0.04139 0.14893 -0.26936 -0.45147 37 2PX -0.05838 0.04759 -0.02939 -0.06186 -0.05206 38 2PY -0.04609 -0.01874 0.03161 0.13998 0.18252 39 2PZ 0.00000 0.00000 -0.00002 -0.00003 -0.00002 40 3S -0.09797 0.34288 -0.66282 4.13918 5.08322 41 3PX 1.21592 -0.54232 -1.19821 -0.02617 0.65944 42 3PY 0.36697 -0.13883 -0.17182 -0.84606 -0.86020 43 3PZ -0.00004 0.00003 0.00012 0.00015 0.00015 44 4XX 0.27593 0.03342 -0.58352 -1.22674 -1.17308 45 4YY -0.25674 -0.04550 0.44955 -1.07329 -1.27567 46 4ZZ -0.00741 -0.16243 0.07686 -1.26615 -1.52285 47 4XY -0.85022 0.64977 0.46515 0.14442 -0.12874 48 4XZ 0.00016 -0.00005 -0.00004 0.00000 -0.00003 49 4YZ 0.00004 -0.00003 -0.00009 -0.00007 -0.00001 50 6 O 1S -0.00391 0.02925 -0.01036 -0.36499 0.40992 51 2S 0.05990 0.04132 -0.14898 -0.27003 0.45091 52 2PX -0.05859 -0.04748 0.02927 -0.06168 0.05161 53 2PY 0.04595 -0.01876 0.03170 -0.14043 0.18233 54 2PZ 0.00000 0.00000 0.00000 -0.00003 0.00007 55 3S -0.09613 -0.34217 0.66289 4.14734 -5.07556 56 3PX 1.21749 0.54117 1.19824 -0.02649 -0.65784 57 3PY -0.36398 -0.13729 -0.16931 0.84735 -0.85995 58 3PZ 0.00007 -0.00005 0.00018 0.00017 -0.00034 59 4XX 0.27340 -0.03566 0.58190 -1.22820 1.17129 60 4YY -0.25378 0.04776 -0.44775 -1.07595 1.27326 61 4ZZ -0.00772 0.16225 -0.07685 -1.26875 1.52059 62 4XY 0.85214 0.64847 0.46725 -0.14457 -0.12918 63 4XZ 0.00030 -0.00009 0.00034 -0.00002 -0.00009 64 4YZ 0.00002 0.00008 -0.00005 0.00009 -0.00010 65 7 C 1S -0.09151 0.00003 -0.00002 -0.12480 -0.00010 66 2S 0.24743 -0.00025 -0.00012 1.05905 0.00064 67 2PX 0.41101 0.00010 0.00017 -0.16789 -0.00004 68 2PY 0.00051 -0.43643 -0.34208 -0.00010 -0.07302 69 2PZ -0.00012 -0.00004 -0.00001 0.00003 0.00007 70 3S 1.95960 -0.00125 -0.00020 -1.82054 -0.00188 71 3PX 0.47009 0.00029 0.00056 -0.72055 -0.00015 72 3PY 0.00037 -0.53431 -0.63330 -0.00045 -0.51206 73 3PZ 0.00002 0.00010 0.00002 0.00004 -0.00039 74 4XX -0.20532 0.00103 0.00074 -0.60467 -0.00050 75 4YY 0.56856 -0.00136 -0.00090 -0.44902 -0.00004 76 4ZZ -0.50657 0.00026 -0.00004 -0.57696 -0.00041 77 4XY -0.00102 -0.49964 -0.51125 -0.00020 0.08122 78 4XZ -0.00019 -0.00005 -0.00001 -0.00003 0.00002 79 4YZ 0.00000 0.00025 0.00004 0.00005 -0.00007 80 8 H 1S 0.01006 0.00002 0.00000 0.22767 0.00013 81 2S -0.17335 0.00019 0.00003 -0.02157 -0.00013 82 9 H 1S 0.00992 -0.00002 0.00001 0.22768 0.00024 83 2S -0.17344 0.00006 -0.00003 -0.02143 0.00021 81 82 83 V V V Eigenvalues -- 4.13497 4.29649 4.34971 1 1 C 1S -0.31639 -0.03546 0.33014 2 2S 2.10191 0.38301 -1.97841 3 2PX 0.13154 0.00734 -0.15053 4 2PY 0.14297 0.04538 0.27506 5 2PZ 0.00004 0.00002 -0.00016 6 3S 0.38956 0.25716 -1.82120 7 3PX 0.14870 0.07025 -0.02453 8 3PY 0.04597 -0.21803 -0.42215 9 3PZ -0.00003 -0.00020 0.00020 10 4XX -1.34947 -0.23851 1.43362 11 4YY -1.19602 -0.18473 1.68602 12 4ZZ -1.18038 -0.14884 1.19173 13 4XY 0.00885 -0.00984 0.05590 14 4XZ 0.00004 -0.00001 0.00001 15 4YZ -0.00010 -0.00002 -0.00003 16 2 H 1S 0.21066 -0.01029 -0.16769 17 2S -0.25702 -0.15367 0.28618 18 3 C 1S -0.31638 -0.03546 -0.33016 19 2S 2.10184 0.38312 1.97850 20 2PX 0.13184 0.00748 0.14998 21 2PY -0.14271 -0.04537 0.27534 22 2PZ 0.00000 -0.00001 -0.00009 23 3S 0.38931 0.25622 1.82114 24 3PX 0.14898 0.07033 0.02546 25 3PY -0.04565 0.21863 -0.42214 26 3PZ 0.00007 0.00012 0.00011 27 4XX -1.34940 -0.23863 -1.43388 28 4YY -1.19600 -0.18475 -1.68589 29 4ZZ -1.18034 -0.14884 -1.19178 30 4XY -0.00921 0.00976 0.05655 31 4XZ -0.00006 0.00001 -0.00003 32 4YZ -0.00009 -0.00001 0.00011 33 4 H 1S 0.21065 -0.01032 0.16768 34 2S -0.25706 -0.15386 -0.28617 35 5 O 1S -0.12866 0.10278 0.05935 36 2S -0.21628 -0.02285 -0.05053 37 2PX 0.04048 -0.01124 0.03946 38 2PY 0.03551 -0.06648 -0.05166 39 2PZ -0.00003 0.00003 0.00002 40 3S 1.74823 -1.20428 -0.62890 41 3PX 0.16703 -0.05412 0.28635 42 3PY -0.43328 -0.02116 0.03738 43 3PZ 0.00013 -0.00008 -0.00005 44 4XX -0.19536 0.43044 0.45756 45 4YY -0.39158 0.55327 0.21920 46 4ZZ -0.50147 0.26383 0.11898 47 4XY -0.07893 0.17690 -0.14764 48 4XZ -0.00001 -0.00002 0.00002 49 4YZ -0.00004 -0.00003 0.00000 50 6 O 1S -0.12860 0.10285 -0.05937 51 2S -0.21619 -0.02283 0.05048 52 2PX 0.04054 -0.01129 -0.03937 53 2PY -0.03541 0.06638 -0.05175 54 2PZ -0.00002 0.00001 -0.00002 55 3S 1.74730 -1.20501 0.62924 56 3PX 0.16616 -0.05434 -0.28635 57 3PY 0.43347 0.02083 0.03690 58 3PZ 0.00022 0.00002 -0.00006 59 4XX -0.19543 0.43112 -0.45709 60 4YY -0.39111 0.55282 -0.21977 61 4ZZ -0.50126 0.26405 -0.11908 62 4XY 0.07936 -0.17718 -0.14819 63 4XZ 0.00008 -0.00001 -0.00012 64 4YZ 0.00011 0.00006 -0.00004 65 7 C 1S 0.05549 -0.46520 0.00001 66 2S -0.02403 2.68596 0.00003 67 2PX -0.06604 -0.15566 -0.00004 68 2PY -0.00007 -0.00027 0.02188 69 2PZ 0.00003 0.00000 0.00000 70 3S -1.37006 2.45091 -0.00008 71 3PX -0.50954 0.08853 -0.00029 72 3PY -0.00062 0.00021 0.23876 73 3PZ -0.00024 0.00030 0.00006 74 4XX 0.03511 -1.86565 0.00000 75 4YY 0.18418 -1.99444 -0.00003 76 4ZZ 0.18056 -1.76162 0.00002 77 4XY -0.00013 0.00010 -0.00439 78 4XZ 0.00002 -0.00001 0.00001 79 4YZ 0.00003 0.00000 0.00000 80 8 H 1S 0.06632 0.09295 0.00001 81 2S 0.08058 -0.53005 0.00001 82 9 H 1S 0.06645 0.09282 0.00000 83 2S 0.08084 -0.53028 -0.00002 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05138 2 2S -0.06611 0.33615 3 2PX -0.01888 0.03201 0.33773 4 2PY -0.00653 0.01212 -0.04653 0.42977 5 2PZ -0.00002 0.00005 -0.00001 0.00002 0.39578 6 3S -0.14465 0.24957 0.07540 0.00069 -0.00002 7 3PX -0.02135 0.04390 0.08404 -0.01358 0.00012 8 3PY -0.00372 0.00066 -0.01185 0.09702 -0.00016 9 3PZ -0.00003 0.00007 0.00002 -0.00003 0.26634 10 4XX -0.01737 -0.00196 -0.01671 -0.01826 -0.00001 11 4YY -0.01991 0.00303 0.01142 0.00645 0.00000 12 4ZZ -0.01081 -0.01799 0.00259 0.00159 -0.00001 13 4XY 0.00392 -0.00825 -0.02051 0.00553 0.00000 14 4XZ 0.00000 -0.00001 -0.00002 0.00001 -0.00083 15 4YZ -0.00001 0.00001 0.00001 -0.00002 0.01434 16 2 H 1S -0.06941 0.13783 0.17940 -0.19194 -0.00013 17 2S -0.01926 0.04454 0.14024 -0.15597 -0.00015 18 3 C 1S 0.02166 -0.04451 -0.00222 -0.08765 0.00003 19 2S -0.04451 0.08342 0.00533 0.17808 -0.00009 20 2PX -0.00240 0.00569 0.04640 0.01768 -0.00004 21 2PY 0.08764 -0.17806 -0.01696 -0.30538 0.00006 22 2PZ -0.00005 0.00012 0.00003 0.00000 0.33389 23 3S -0.00742 0.03090 -0.00962 0.14753 0.00009 24 3PX 0.00483 -0.01118 0.03351 0.02548 -0.00014 25 3PY 0.00749 -0.02379 0.00240 -0.07053 -0.00012 26 3PZ -0.00003 0.00008 0.00003 -0.00001 0.21877 27 4XX 0.00447 -0.01052 0.00115 -0.01569 0.00000 28 4YY -0.00512 0.00942 -0.00217 0.00616 0.00000 29 4ZZ 0.00204 -0.00440 0.00072 -0.00672 0.00001 30 4XY 0.00085 -0.00209 -0.00929 0.00395 0.00000 31 4XZ 0.00000 0.00000 0.00000 0.00000 0.00626 32 4YZ 0.00000 -0.00001 0.00000 -0.00001 -0.01947 33 4 H 1S 0.01722 -0.03770 -0.00472 -0.04867 0.00003 34 2S 0.01856 -0.03830 -0.02415 -0.07695 0.00009 35 5 O 1S -0.00176 0.00443 -0.00975 0.00243 0.00000 36 2S 0.00739 -0.01517 0.02167 -0.01856 0.00002 37 2PX 0.00761 -0.01759 -0.01863 -0.05675 0.00001 38 2PY -0.02351 0.05769 -0.02692 0.05064 -0.00002 39 2PZ 0.00002 -0.00006 -0.00002 0.00002 -0.16137 40 3S -0.00282 -0.00151 0.06305 0.02485 -0.00006 41 3PX 0.00557 -0.01105 -0.00949 -0.03691 -0.00001 42 3PY -0.01464 0.03913 -0.02440 0.03225 0.00001 43 3PZ 0.00002 -0.00005 -0.00001 0.00002 -0.14928 44 4XX 0.00086 -0.00081 -0.00203 -0.00191 0.00000 45 4YY 0.00132 -0.00243 -0.00047 -0.00225 0.00001 46 4ZZ 0.00098 -0.00111 -0.00076 -0.00407 0.00001 47 4XY 0.00131 -0.00298 0.00200 -0.00680 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00685 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00177 50 6 O 1S 0.00548 -0.00563 0.03570 0.00820 0.00001 51 2S -0.00780 0.00611 -0.08348 -0.02915 -0.00003 52 2PX -0.06380 0.13480 -0.30693 -0.12949 -0.00005 53 2PY -0.02759 0.06079 -0.12668 -0.04185 -0.00005 54 2PZ -0.00002 0.00004 -0.00008 -0.00005 0.05805 55 3S 0.00327 -0.02149 -0.06676 0.03618 0.00002 56 3PX -0.03353 0.06856 -0.16599 -0.07117 0.00001 57 3PY -0.02240 0.04611 -0.08983 -0.02939 -0.00003 58 3PZ -0.00001 0.00002 -0.00004 -0.00003 0.00556 59 4XX -0.00591 0.00987 -0.00067 -0.00953 -0.00001 60 4YY -0.00067 0.00142 -0.00687 -0.00058 -0.00001 61 4ZZ 0.00323 -0.00473 0.00421 -0.00267 0.00000 62 4XY -0.00570 0.01082 -0.01632 0.00383 0.00000 63 4XZ 0.00000 0.00001 -0.00001 0.00000 0.01054 64 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00682 65 7 C 1S -0.00306 0.00591 -0.00809 0.00837 0.00000 66 2S 0.00684 -0.01695 0.01963 -0.02778 -0.00001 67 2PX 0.01447 -0.03488 0.03884 -0.02269 0.00001 68 2PY -0.00151 0.00265 -0.05119 -0.01725 -0.00002 69 2PZ 0.00000 0.00000 -0.00001 0.00001 -0.01734 70 3S 0.01005 -0.01206 0.03140 -0.04235 0.00001 71 3PX 0.01040 -0.01780 0.02398 -0.01908 0.00005 72 3PY -0.00102 0.00363 -0.04613 -0.00027 -0.00003 73 3PZ 0.00000 0.00000 -0.00002 0.00001 -0.02463 74 4XX -0.00109 0.00292 -0.01117 -0.00207 0.00000 75 4YY 0.00210 -0.00470 0.01126 0.00466 0.00000 76 4ZZ -0.00105 0.00219 -0.00349 -0.00214 0.00000 77 4XY 0.00069 -0.00160 0.00285 -0.00177 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00073 79 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00647 80 8 H 1S -0.00378 0.00886 -0.01750 -0.00577 -0.00511 81 2S -0.00389 0.00944 -0.02196 0.00194 -0.03014 82 9 H 1S -0.00378 0.00885 -0.01746 -0.00576 0.00510 83 2S -0.00389 0.00943 -0.02191 0.00194 0.03019 6 7 8 9 10 6 3S 0.22815 7 3PX 0.04387 0.03427 8 3PY 0.01004 -0.00021 0.03055 9 3PZ 0.00001 0.00010 -0.00013 0.18190 10 4XX -0.00449 -0.00197 -0.00324 0.00000 0.00258 11 4YY 0.00427 0.00148 0.00023 0.00000 -0.00115 12 4ZZ -0.01118 -0.00127 0.00078 -0.00001 -0.00016 13 4XY -0.01114 -0.00561 -0.00073 0.00000 0.00072 14 4XZ -0.00001 0.00000 0.00000 0.00043 0.00000 15 4YZ 0.00001 0.00001 -0.00001 0.00979 0.00000 16 2 H 1S 0.13065 0.05931 -0.04177 -0.00004 0.00023 17 2S 0.05297 0.03764 -0.03267 -0.00008 0.00036 18 3 C 1S -0.00742 0.00484 -0.00747 0.00002 0.00448 19 2S 0.03089 -0.01123 0.02376 -0.00006 -0.01052 20 2PX -0.00931 0.03357 -0.00219 -0.00003 0.00108 21 2PY -0.14753 -0.02528 -0.07058 0.00005 0.01567 22 2PZ 0.00003 0.00014 -0.00016 0.21877 -0.00001 23 3S -0.02117 -0.01292 0.00802 0.00006 -0.00852 24 3PX -0.01290 0.00618 0.00029 -0.00010 -0.00267 25 3PY -0.00805 -0.00026 -0.00951 -0.00008 0.00363 26 3PZ 0.00001 0.00010 -0.00012 0.14534 -0.00001 27 4XX -0.00849 -0.00265 -0.00363 0.00000 0.00057 28 4YY 0.00709 0.00188 0.00175 0.00000 0.00005 29 4ZZ -0.00196 0.00095 -0.00109 0.00001 0.00035 30 4XY -0.00797 -0.00244 -0.00099 0.00000 0.00058 31 4XZ 0.00000 0.00001 -0.00001 0.00588 0.00000 32 4YZ -0.00001 -0.00001 0.00001 -0.01372 0.00000 33 4 H 1S -0.06037 -0.00595 -0.02215 0.00002 0.00421 34 2S -0.05431 -0.00592 -0.02267 0.00007 0.00722 35 5 O 1S -0.02151 -0.00075 -0.00938 0.00000 0.00006 36 2S 0.04417 -0.00268 0.01855 0.00001 0.00011 37 2PX -0.01146 -0.03050 -0.01064 0.00002 -0.00151 38 2PY 0.12224 0.04106 0.05209 -0.00004 0.00162 39 2PZ 0.00000 -0.00013 0.00014 -0.15066 0.00001 40 3S 0.08068 0.01819 0.03734 -0.00005 -0.00344 41 3PX -0.00924 -0.01888 -0.00883 0.00000 -0.00086 42 3PY 0.07995 0.02605 0.03479 -0.00001 0.00184 43 3PZ -0.00001 -0.00011 0.00012 -0.13035 0.00001 44 4XX -0.00065 -0.00166 -0.00102 0.00000 -0.00008 45 4YY -0.00708 -0.00214 -0.00238 0.00001 0.00022 46 4ZZ -0.00100 0.00045 -0.00102 0.00000 0.00022 47 4XY -0.00103 0.00194 -0.00117 0.00000 0.00052 48 4XZ 0.00000 0.00000 0.00000 0.00384 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00286 0.00000 50 6 O 1S 0.02989 -0.00669 0.01391 0.00001 -0.00606 51 2S -0.08033 0.01970 -0.02992 -0.00002 0.01481 52 2PX 0.06615 -0.07800 -0.03839 -0.00002 0.01838 53 2PY 0.05158 0.01265 0.04476 -0.00002 0.02170 54 2PZ 0.00008 -0.00012 0.00010 0.01798 0.00002 55 3S -0.10931 0.02489 -0.02446 0.00001 0.01064 56 3PX 0.03324 -0.04132 -0.01886 0.00001 0.01046 57 3PY 0.03991 0.00742 0.02884 -0.00001 0.01446 58 3PZ 0.00006 -0.00010 0.00009 -0.01134 0.00001 59 4XX 0.00787 0.00071 -0.00275 0.00000 0.00033 60 4YY 0.00080 0.00009 0.00287 -0.00001 0.00117 61 4ZZ -0.00122 -0.00071 -0.00054 0.00000 -0.00048 62 4XY 0.00662 -0.00350 0.00120 0.00000 0.00059 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 C 1S 0.00700 -0.00436 0.00519 0.00000 -0.00073 66 2S -0.01484 0.00470 -0.00951 0.00000 0.00238 67 2PX -0.06239 0.02268 0.00725 0.00002 0.00890 68 2PY -0.01938 -0.04096 -0.03060 -0.00002 -0.00206 69 2PZ 0.00002 0.00000 0.00000 -0.01130 0.00000 70 3S -0.00387 0.00222 -0.01333 0.00001 -0.00003 71 3PX -0.02436 0.00899 0.00050 0.00004 0.00276 72 3PY -0.00863 -0.01400 -0.00604 -0.00002 0.00192 73 3PZ 0.00002 -0.00003 0.00003 -0.02211 0.00000 74 4XX -0.00062 -0.00321 -0.00014 0.00000 0.00079 75 4YY -0.00387 0.00488 0.00171 0.00000 -0.00009 76 4ZZ 0.00380 -0.00214 -0.00130 0.00000 -0.00042 77 4XY -0.00097 -0.00367 -0.00285 0.00000 -0.00089 78 4XZ 0.00000 -0.00001 0.00001 -0.00242 0.00000 79 4YZ 0.00000 0.00000 0.00000 -0.00497 0.00000 80 8 H 1S 0.01588 -0.00972 -0.00635 -0.00827 -0.00149 81 2S 0.01411 -0.00941 -0.00279 -0.03060 -0.00134 82 9 H 1S 0.01587 -0.00966 -0.00638 0.00826 -0.00150 83 2S 0.01409 -0.00930 -0.00289 0.03063 -0.00135 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 H 1S 0.00355 -0.00616 -0.01659 -0.00002 0.00001 17 2S 0.00223 -0.00165 -0.01350 -0.00002 0.00000 18 3 C 1S -0.00512 0.00204 -0.00083 0.00000 0.00000 19 2S 0.00943 -0.00440 0.00205 0.00000 -0.00001 20 2PX -0.00212 0.00071 0.00929 0.00000 0.00000 21 2PY -0.00615 0.00672 0.00402 0.00000 0.00001 22 2PZ 0.00000 -0.00001 0.00000 0.00622 0.01948 23 3S 0.00712 -0.00196 0.00793 0.00001 0.00000 24 3PX 0.00189 0.00095 0.00243 -0.00001 -0.00001 25 3PY -0.00175 0.00109 -0.00097 0.00000 0.00000 26 3PZ 0.00000 0.00000 0.00000 0.00586 0.01373 27 4XX 0.00005 0.00035 -0.00058 0.00000 0.00000 28 4YY -0.00012 -0.00042 0.00036 0.00000 0.00000 29 4ZZ -0.00042 0.00028 0.00007 0.00000 0.00000 30 4XY -0.00036 -0.00006 0.00121 0.00000 0.00000 31 4XZ 0.00000 0.00000 0.00000 0.00039 0.00013 32 4YZ 0.00000 0.00000 0.00000 -0.00013 -0.00069 33 4 H 1S -0.00052 0.00094 0.00724 0.00000 0.00000 34 2S -0.00330 0.00082 0.00568 0.00001 0.00001 35 5 O 1S -0.00129 -0.00027 0.00049 0.00000 0.00000 36 2S 0.00213 0.00063 -0.00087 0.00000 0.00000 37 2PX 0.00435 -0.00011 -0.01030 0.00000 0.00000 38 2PY -0.00626 -0.00019 0.00556 0.00000 0.00000 39 2PZ 0.00000 0.00000 0.00000 -0.00619 -0.00032 40 3S 0.00333 0.00117 -0.00115 -0.00001 -0.00001 41 3PX 0.00240 -0.00004 -0.00593 0.00000 0.00000 42 3PY -0.00474 -0.00028 0.00367 0.00000 0.00000 43 3PZ 0.00000 0.00000 0.00000 -0.00493 -0.00205 44 4XX 0.00021 -0.00001 0.00038 0.00000 0.00000 45 4YY 0.00009 -0.00006 -0.00054 0.00000 0.00000 46 4ZZ -0.00024 0.00007 0.00019 0.00000 0.00000 47 4XY -0.00046 0.00019 0.00048 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 -0.00003 0.00042 49 4YZ 0.00000 0.00000 0.00000 0.00019 -0.00022 50 6 O 1S 0.00202 0.00213 -0.00682 0.00000 0.00000 51 2S -0.00456 -0.00429 0.01564 0.00001 0.00000 52 2PX -0.00884 -0.01165 0.01873 0.00002 0.00001 53 2PY -0.01670 -0.00416 -0.01343 0.00001 0.00000 54 2PZ 0.00000 -0.00002 0.00001 -0.03120 -0.01853 55 3S -0.00203 -0.00258 0.02215 0.00001 0.00000 56 3PX -0.00539 -0.00599 0.00896 0.00001 0.00001 57 3PY -0.01107 -0.00307 -0.00775 0.00001 0.00000 58 3PZ 0.00000 -0.00001 0.00001 -0.02258 -0.01490 59 4XX 0.00003 -0.00057 0.00003 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 -0.00036 -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 C 1S 0.00084 -0.00066 0.00222 0.00000 0.00000 66 2S -0.00198 0.00095 -0.00517 0.00000 0.00000 67 2PX -0.00419 0.00051 -0.00851 0.00000 0.00000 68 2PY 0.00309 -0.00152 0.01170 0.00000 0.00000 69 2PZ 0.00000 0.00000 0.00000 0.00039 0.00067 70 3S -0.00110 0.00126 -0.00582 0.00000 0.00000 71 3PX -0.00151 0.00065 -0.00384 0.00000 0.00000 72 3PY -0.00110 -0.00088 0.00594 0.00000 0.00000 73 3PZ 0.00000 0.00000 0.00000 -0.00334 -0.00194 74 4XX -0.00034 -0.00038 -0.00013 0.00000 0.00000 75 4YY 0.00007 0.00032 -0.00002 0.00000 0.00000 76 4ZZ 0.00019 -0.00005 0.00037 0.00000 0.00000 77 4XY 0.00078 0.00005 0.00041 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 -0.00113 -0.00054 79 4YZ 0.00000 0.00000 0.00000 0.00074 0.00054 80 8 H 1S 0.00043 -0.00020 0.00094 -0.00302 -0.00204 81 2S 0.00060 -0.00039 0.00205 -0.00643 -0.00433 82 9 H 1S 0.00043 -0.00019 0.00094 0.00302 0.00204 83 2S 0.00060 -0.00039 0.00205 0.00643 0.00433 16 17 18 19 20 16 2 H 1S 0.21473 17 2S 0.14905 0.11770 18 3 C 1S 0.01722 0.01856 2.05138 19 2S -0.03770 -0.03831 -0.06611 0.33614 20 2PX -0.00481 -0.02429 -0.01889 0.03203 0.33754 21 2PY 0.04865 0.07689 0.00650 -0.01207 0.04635 22 2PZ -0.00005 -0.00011 0.00001 -0.00006 -0.00001 23 3S -0.06038 -0.05431 -0.14465 0.24958 0.07539 24 3PX -0.00600 -0.00597 -0.02135 0.04390 0.08399 25 3PY 0.02213 0.02266 0.00368 -0.00058 0.01184 26 3PZ -0.00003 -0.00007 0.00002 -0.00006 -0.00003 27 4XX 0.00424 0.00724 -0.01736 -0.00198 -0.01681 28 4YY -0.00055 -0.00332 -0.01992 0.00306 0.01151 29 4ZZ 0.00094 0.00082 -0.01081 -0.01799 0.00260 30 4XY -0.00723 -0.00565 -0.00392 0.00823 0.02044 31 4XZ 0.00000 -0.00001 0.00000 0.00000 0.00001 32 4YZ 0.00001 0.00001 0.00000 0.00001 0.00001 33 4 H 1S -0.00423 0.00138 -0.06940 0.13782 0.17901 34 2S 0.00138 0.00615 -0.01925 0.04454 0.13994 35 5 O 1S -0.00338 -0.00278 0.00548 -0.00563 0.03572 36 2S 0.01095 0.01112 -0.00780 0.00612 -0.08354 37 2PX 0.03019 0.05097 -0.06386 0.13493 -0.30743 38 2PY -0.02527 -0.06059 0.02747 -0.06053 0.12614 39 2PZ 0.00005 0.00014 -0.00001 0.00003 -0.00003 40 3S 0.01169 0.00195 0.00326 -0.02148 -0.06671 41 3PX 0.01899 0.03090 -0.03358 0.06866 -0.16631 42 3PY -0.01814 -0.04100 0.02234 -0.04598 0.08955 43 3PZ 0.00004 0.00011 -0.00001 0.00003 -0.00002 44 4XX -0.00079 -0.00060 -0.00593 0.00991 -0.00074 45 4YY 0.00121 0.00346 -0.00065 0.00139 -0.00681 46 4ZZ 0.00050 0.00007 0.00323 -0.00473 0.00421 47 4XY 0.00134 0.00019 0.00568 -0.01081 0.01633 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 6 O 1S 0.01522 0.01810 -0.00176 0.00443 -0.00975 51 2S -0.03290 -0.03835 0.00739 -0.01517 0.02164 52 2PX -0.03918 -0.06696 0.00756 -0.01748 -0.01881 53 2PY 0.01850 0.02052 0.02352 -0.05773 0.02679 54 2PZ 0.00001 0.00011 -0.00001 0.00004 0.00003 55 3S -0.07334 -0.07330 -0.00282 -0.00152 0.06310 56 3PX -0.02030 -0.03335 0.00554 -0.01097 -0.00962 57 3PY 0.01076 0.00941 0.01466 -0.03917 0.02433 58 3PZ 0.00002 0.00009 -0.00001 0.00004 0.00003 59 4XX 0.00695 0.00306 0.00086 -0.00082 -0.00203 60 4YY 0.00026 0.00157 0.00131 -0.00242 -0.00048 61 4ZZ 0.00090 0.00165 0.00098 -0.00111 -0.00077 62 4XY -0.00452 -0.00583 -0.00131 0.00298 -0.00199 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 C 1S -0.00776 -0.00784 -0.00306 0.00591 -0.00807 66 2S 0.02089 0.02361 0.00684 -0.01695 0.01957 67 2PX 0.03029 0.04973 0.01446 -0.03488 0.03869 68 2PY -0.03031 -0.03163 0.00154 -0.00272 0.05130 69 2PZ -0.00001 -0.00003 0.00000 0.00000 0.00000 70 3S 0.03192 0.03076 0.01005 -0.01206 0.03132 71 3PX 0.01768 0.02469 0.01040 -0.01780 0.02386 72 3PY -0.02469 -0.02493 0.00103 -0.00366 0.04617 73 3PZ 0.00000 0.00001 0.00000 0.00001 -0.00001 74 4XX -0.00150 -0.00033 -0.00109 0.00292 -0.01117 75 4YY 0.00066 0.00103 0.00210 -0.00470 0.01126 76 4ZZ -0.00060 -0.00179 -0.00105 0.00219 -0.00349 77 4XY 0.00030 0.00059 -0.00070 0.00161 -0.00289 78 4XZ 0.00000 0.00001 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S -0.00388 -0.00853 -0.00378 0.00887 -0.01751 81 2S -0.00973 -0.01324 -0.00390 0.00946 -0.02195 82 9 H 1S -0.00389 -0.00857 -0.00378 0.00884 -0.01748 83 2S -0.00975 -0.01334 -0.00389 0.00942 -0.02192 21 22 23 24 25 21 2PY 0.42996 22 2PZ 0.00005 0.39579 23 3S -0.00055 0.00010 0.22815 24 3PX 0.01357 -0.00014 0.04389 0.03427 25 3PY 0.09707 -0.00011 -0.00995 0.00022 0.03056 26 3PZ 0.00004 0.26634 0.00006 -0.00011 -0.00008 27 4XX 0.01821 0.00000 -0.00453 -0.00200 0.00323 28 4YY -0.00640 0.00000 0.00430 0.00150 -0.00023 29 4ZZ -0.00158 0.00001 -0.01118 -0.00127 -0.00078 30 4XY 0.00563 0.00000 0.01112 0.00561 -0.00071 31 4XZ 0.00001 -0.00080 0.00001 0.00000 0.00000 32 4YZ 0.00001 -0.01434 0.00000 0.00001 0.00001 33 4 H 1S 0.19231 0.00006 0.13063 0.05923 0.04189 34 2S 0.15626 0.00011 0.05296 0.03758 0.03275 35 5 O 1S -0.00813 0.00001 0.02988 -0.00666 -0.01392 36 2S 0.02899 0.00001 -0.08032 0.01964 0.02995 37 2PX 0.12894 0.00000 0.06626 -0.07804 0.03813 38 2PY -0.04133 0.00001 -0.05147 -0.01290 0.04483 39 2PZ -0.00002 0.05806 -0.00011 0.00010 0.00011 40 3S -0.03631 -0.00010 -0.10931 0.02482 0.02451 41 3PX 0.07088 -0.00001 0.03332 -0.04134 0.01871 42 3PY -0.02907 0.00004 -0.03986 -0.00756 0.02888 43 3PZ -0.00002 0.00557 -0.00009 0.00009 0.00009 44 4XX 0.00951 0.00000 0.00790 0.00069 0.00275 45 4YY 0.00058 0.00000 0.00078 0.00010 -0.00286 46 4ZZ 0.00267 0.00001 -0.00122 -0.00071 0.00054 47 4XY 0.00388 0.00000 -0.00660 0.00350 0.00122 48 4XZ 0.00000 0.01055 0.00000 0.00000 0.00000 49 4YZ 0.00000 -0.00680 0.00000 0.00000 0.00000 50 6 O 1S -0.00245 0.00000 -0.02151 -0.00077 0.00938 51 2S 0.01861 -0.00002 0.04418 -0.00264 -0.01855 52 2PX 0.05662 -0.00001 -0.01122 -0.03044 0.01048 53 2PY 0.05079 0.00001 -0.12226 -0.04124 0.05202 54 2PZ 0.00000 -0.16137 -0.00008 0.00015 0.00010 55 3S -0.02471 0.00003 0.08068 0.01827 -0.03729 56 3PX 0.03683 0.00003 -0.00908 -0.01885 0.00872 57 3PY 0.03237 0.00002 -0.07997 -0.02617 0.03475 58 3PZ -0.00001 -0.14928 -0.00006 0.00012 0.00008 59 4XX 0.00194 0.00000 -0.00066 -0.00165 0.00103 60 4YY 0.00223 0.00000 -0.00707 -0.00215 0.00237 61 4ZZ 0.00407 0.00000 -0.00100 0.00045 0.00102 62 4XY -0.00680 0.00000 0.00105 -0.00193 -0.00118 63 4XZ 0.00000 0.00685 0.00000 0.00000 0.00000 64 4YZ 0.00000 -0.00176 0.00000 0.00000 0.00000 65 7 C 1S -0.00838 0.00000 0.00700 -0.00435 -0.00521 66 2S 0.02782 0.00000 -0.01483 0.00468 0.00952 67 2PX 0.02279 0.00002 -0.06242 0.02261 -0.00717 68 2PY -0.01713 0.00000 0.01927 0.04108 -0.03054 69 2PZ -0.00001 -0.01736 0.00001 0.00000 0.00000 70 3S 0.04242 0.00003 -0.00387 0.00218 0.01335 71 3PX 0.01913 0.00004 -0.02438 0.00896 -0.00047 72 3PY -0.00015 -0.00001 0.00859 0.01402 -0.00601 73 3PZ -0.00002 -0.02465 -0.00002 0.00002 0.00002 74 4XX 0.00205 0.00000 -0.00062 -0.00322 0.00015 75 4YY -0.00464 0.00000 -0.00387 0.00490 -0.00171 76 4ZZ 0.00213 0.00000 0.00380 -0.00214 0.00130 77 4XY -0.00176 0.00000 0.00097 0.00365 -0.00284 78 4XZ 0.00000 -0.00074 0.00000 0.00001 0.00001 79 4YZ 0.00000 0.00646 0.00000 0.00000 0.00000 80 8 H 1S 0.00573 -0.00510 0.01587 -0.00968 0.00637 81 2S -0.00199 -0.03014 0.01407 -0.00932 0.00287 82 9 H 1S 0.00573 0.00509 0.01588 -0.00972 0.00633 83 2S -0.00198 0.03017 0.01413 -0.00941 0.00279 26 27 28 29 30 26 3PZ 0.18190 27 4XX 0.00000 0.00258 28 4YY 0.00000 -0.00115 0.00111 29 4ZZ 0.00001 -0.00016 0.00013 0.00117 30 4XY 0.00000 -0.00072 0.00047 -0.00015 0.00268 31 4XZ 0.00045 0.00000 0.00000 0.00000 0.00000 32 4YZ -0.00979 0.00000 0.00000 0.00000 0.00000 33 4 H 1S 0.00002 0.00017 0.00361 -0.00616 0.01658 34 2S 0.00006 0.00032 0.00228 -0.00165 0.01350 35 5 O 1S 0.00000 -0.00608 0.00204 0.00213 0.00681 36 2S 0.00001 0.01486 -0.00461 -0.00429 -0.01560 37 2PX 0.00002 0.01849 -0.00893 -0.01166 -0.01864 38 2PY 0.00000 -0.02162 0.01663 0.00413 -0.01356 39 2PZ 0.01798 0.00000 0.00000 0.00000 0.00000 40 3S -0.00007 0.01072 -0.00211 -0.00258 -0.02212 41 3PX 0.00000 0.01052 -0.00544 -0.00599 -0.00891 42 3PY 0.00002 -0.01441 0.01103 0.00306 -0.00782 43 3PZ -0.01134 0.00000 0.00000 0.00000 0.00000 44 4XX 0.00000 0.00033 0.00003 -0.00057 -0.00004 45 4YY 0.00000 0.00116 -0.00092 -0.00014 0.00104 46 4ZZ 0.00001 -0.00048 0.00021 0.00034 0.00019 47 4XY 0.00000 -0.00060 0.00037 0.00072 0.00068 48 4XZ 0.00669 0.00000 0.00000 0.00000 0.00000 49 4YZ -0.00373 0.00000 0.00000 0.00000 0.00000 50 6 O 1S 0.00000 0.00007 -0.00130 -0.00027 -0.00048 51 2S -0.00001 0.00011 0.00213 0.00063 0.00087 52 2PX 0.00000 -0.00155 0.00438 -0.00011 0.01027 53 2PY -0.00001 -0.00164 0.00628 0.00019 0.00556 54 2PZ -0.15066 0.00000 0.00000 0.00000 0.00000 55 3S 0.00003 -0.00345 0.00333 0.00117 0.00114 56 3PX 0.00002 -0.00088 0.00241 -0.00004 0.00591 57 3PY 0.00001 -0.00185 0.00476 0.00028 0.00367 58 3PZ -0.13035 0.00000 0.00000 0.00000 0.00000 59 4XX 0.00000 -0.00008 0.00021 -0.00001 -0.00038 60 4YY 0.00000 0.00022 0.00010 -0.00006 0.00054 61 4ZZ 0.00000 0.00023 -0.00024 0.00007 -0.00019 62 4XY 0.00000 -0.00053 0.00046 -0.00019 0.00047 63 4XZ 0.00385 0.00000 0.00000 0.00000 0.00000 64 4YZ -0.00285 0.00000 0.00000 0.00000 0.00000 65 7 C 1S 0.00000 -0.00072 0.00083 -0.00066 -0.00223 66 2S 0.00000 0.00236 -0.00197 0.00095 0.00518 67 2PX 0.00000 0.00887 -0.00416 0.00051 0.00852 68 2PY 0.00000 0.00203 -0.00306 0.00152 0.01172 69 2PZ -0.01131 0.00000 0.00000 0.00000 0.00000 70 3S 0.00002 -0.00005 -0.00108 0.00126 0.00583 71 3PX 0.00002 0.00275 -0.00149 0.00065 0.00384 72 3PY -0.00001 -0.00194 0.00112 0.00088 0.00594 73 3PZ -0.02213 0.00000 0.00000 0.00000 0.00000 74 4XX 0.00000 0.00079 -0.00033 -0.00038 0.00013 75 4YY 0.00000 -0.00009 0.00007 0.00032 0.00002 76 4ZZ 0.00000 -0.00042 0.00019 -0.00005 -0.00038 77 4XY 0.00000 0.00089 -0.00078 -0.00005 0.00041 78 4XZ -0.00242 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00497 0.00000 0.00000 0.00000 0.00000 80 8 H 1S -0.00825 -0.00149 0.00043 -0.00019 -0.00094 81 2S -0.03059 -0.00133 0.00060 -0.00039 -0.00206 82 9 H 1S 0.00825 -0.00149 0.00043 -0.00019 -0.00094 83 2S 0.03063 -0.00133 0.00060 -0.00039 -0.00206 31 32 33 34 35 31 4XZ 0.00120 32 4YZ -0.00072 0.00111 33 4 H 1S 0.00001 0.00001 0.21474 34 2S 0.00001 0.00000 0.14906 0.11771 35 5 O 1S 0.00000 0.00000 0.01522 0.01810 2.07588 36 2S 0.00000 0.00000 -0.03290 -0.03835 -0.17899 37 2PX 0.00000 0.00000 -0.03916 -0.06693 0.01247 38 2PY 0.00000 0.00000 -0.01858 -0.02066 -0.04016 39 2PZ -0.03123 0.01847 -0.00001 -0.00010 0.00000 40 3S 0.00000 0.00000 -0.07335 -0.07332 -0.24437 41 3PX 0.00000 0.00000 -0.02028 -0.03333 0.01151 42 3PY 0.00000 0.00000 -0.01080 -0.00948 -0.02557 43 3PZ -0.02261 0.01486 -0.00001 -0.00008 0.00000 44 4XX 0.00000 0.00000 0.00693 0.00304 -0.01792 45 4YY 0.00000 0.00000 0.00027 0.00159 -0.01288 46 4ZZ 0.00000 0.00000 0.00090 0.00165 -0.01114 47 4XY 0.00000 0.00000 0.00453 0.00583 -0.00210 48 4XZ -0.00045 -0.00012 0.00000 0.00000 0.00000 49 4YZ 0.00117 -0.00049 0.00000 0.00000 0.00000 50 6 O 1S 0.00000 0.00000 -0.00338 -0.00278 0.00100 51 2S 0.00000 0.00000 0.01095 0.01111 -0.00196 52 2PX 0.00000 0.00000 0.03015 0.05086 0.00966 53 2PY 0.00000 0.00000 0.02534 0.06073 0.01004 54 2PZ -0.00619 0.00031 -0.00001 -0.00009 -0.00001 55 3S 0.00000 0.00000 0.01168 0.00193 -0.01258 56 3PX 0.00000 0.00000 0.01896 0.03083 0.01128 57 3PY 0.00000 0.00000 0.01819 0.04109 0.00437 58 3PZ -0.00494 0.00204 -0.00001 -0.00007 -0.00001 59 4XX 0.00000 0.00000 -0.00079 -0.00060 0.00019 60 4YY 0.00000 0.00000 0.00121 0.00346 0.00042 61 4ZZ 0.00000 0.00000 0.00050 0.00007 -0.00015 62 4XY 0.00000 0.00000 -0.00134 -0.00020 0.00109 63 4XZ -0.00002 -0.00042 0.00000 0.00000 0.00000 64 4YZ -0.00019 -0.00022 0.00000 0.00000 0.00000 65 7 C 1S 0.00000 0.00000 -0.00776 -0.00784 0.00239 66 2S 0.00000 0.00000 0.02089 0.02362 -0.00032 67 2PX 0.00000 0.00000 0.03023 0.04968 -0.02026 68 2PY 0.00000 0.00000 0.03036 0.03171 -0.02536 69 2PZ 0.00039 -0.00067 -0.00001 0.00000 0.00000 70 3S 0.00000 0.00000 0.03193 0.03077 0.03001 71 3PX 0.00000 0.00000 0.01763 0.02465 0.00369 72 3PY 0.00000 0.00000 0.02472 0.02497 -0.00223 73 3PZ -0.00335 0.00193 -0.00001 -0.00002 0.00000 74 4XX 0.00000 0.00000 -0.00150 -0.00033 0.00076 75 4YY 0.00000 0.00000 0.00067 0.00103 -0.00585 76 4ZZ 0.00000 0.00000 -0.00060 -0.00180 0.00348 77 4XY 0.00000 0.00000 -0.00030 -0.00060 -0.00544 78 4XZ -0.00113 0.00054 0.00000 -0.00001 0.00000 79 4YZ -0.00074 0.00054 0.00000 0.00000 0.00000 80 8 H 1S -0.00302 0.00203 -0.00389 -0.00858 0.00957 81 2S -0.00644 0.00432 -0.00976 -0.01334 0.00386 82 9 H 1S 0.00302 -0.00203 -0.00388 -0.00853 0.00957 83 2S 0.00644 -0.00432 -0.00973 -0.01326 0.00385 36 37 38 39 40 36 2S 0.50758 37 2PX -0.02320 0.53299 38 2PY 0.07709 -0.04123 0.65689 39 2PZ -0.00002 0.00000 0.00002 0.82963 40 3S 0.59165 -0.07297 0.20867 0.00003 0.73381 41 3PX -0.02216 0.27872 -0.05363 0.00002 -0.05731 42 3PY 0.04971 -0.04395 0.42347 0.00000 0.13348 43 3PZ -0.00001 0.00000 0.00002 0.59746 0.00003 44 4XX 0.00329 0.01093 0.00354 0.00000 0.00209 45 4YY -0.00755 -0.00058 -0.04042 -0.00001 -0.01624 46 4ZZ -0.01113 -0.00128 0.00638 0.00000 -0.01137 47 4XY 0.00459 -0.02447 0.00775 0.00000 0.00690 48 4XZ 0.00000 0.00000 0.00000 0.01240 0.00000 49 4YZ 0.00000 0.00000 0.00000 -0.03147 0.00000 50 6 O 1S -0.00196 0.00968 -0.01003 -0.00001 -0.01258 51 2S 0.00476 -0.01728 0.02561 0.00004 0.02604 52 2PX -0.01723 -0.01434 0.00499 -0.00002 -0.07517 53 2PY -0.02563 -0.00532 0.13449 0.00002 -0.05784 54 2PZ 0.00000 -0.00002 -0.00002 0.05170 0.00010 55 3S 0.02604 -0.07527 0.05770 -0.00003 0.07969 56 3PX -0.02319 -0.00111 0.00382 -0.00006 -0.05946 57 3PY -0.01158 -0.01120 0.10572 0.00000 -0.02915 58 3PZ 0.00000 -0.00003 0.00000 0.04848 0.00009 59 4XX -0.00035 0.00433 0.00510 0.00001 -0.00068 60 4YY -0.00131 -0.00079 -0.00218 0.00001 -0.00517 61 4ZZ 0.00068 0.00221 -0.00063 0.00000 0.00060 62 4XY -0.00257 -0.00015 0.00358 0.00000 -0.00397 63 4XZ 0.00000 0.00000 0.00000 -0.00074 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00108 0.00000 65 7 C 1S -0.00396 0.03344 0.05586 0.00000 0.02280 66 2S -0.00172 -0.06804 -0.12233 0.00001 -0.05394 67 2PX 0.04875 -0.11304 -0.20219 0.00000 0.03813 68 2PY 0.06049 -0.18455 -0.21714 0.00005 0.03419 69 2PZ -0.00001 0.00002 0.00006 -0.00561 -0.00001 70 3S -0.07660 -0.03697 -0.09545 -0.00001 -0.13429 71 3PX -0.00886 -0.04035 -0.07376 0.00000 -0.01621 72 3PY 0.00185 -0.08055 -0.02629 0.00003 -0.00571 73 3PZ -0.00001 0.00001 0.00002 0.07961 0.00000 74 4XX -0.00076 0.01179 -0.01212 0.00001 -0.00551 75 4YY 0.01423 -0.01983 0.00299 0.00001 0.02211 76 4ZZ -0.00762 0.01046 0.00956 -0.00002 -0.00943 77 4XY 0.01315 -0.01016 -0.02742 0.00000 0.01112 78 4XZ 0.00000 0.00000 0.00000 0.02649 0.00000 79 4YZ 0.00000 0.00001 0.00001 0.02295 0.00000 80 8 H 1S -0.02254 0.02938 0.01557 0.06917 -0.04251 81 2S -0.00930 0.03743 0.03625 0.14943 -0.01378 82 9 H 1S -0.02253 0.02936 0.01557 -0.06920 -0.04253 83 2S -0.00927 0.03741 0.03626 -0.14952 -0.01381 41 42 43 44 45 41 3PX 0.14812 42 3PY -0.04326 0.27426 43 3PZ 0.00002 0.00000 0.43486 44 4XX 0.00555 0.00178 0.00000 0.00093 45 4YY 0.00181 -0.02564 0.00000 -0.00030 0.00287 46 4ZZ -0.00078 0.00412 0.00000 0.00007 -0.00024 47 4XY -0.01290 0.00585 0.00000 -0.00029 -0.00030 48 4XZ 0.00000 0.00000 0.00837 0.00000 0.00000 49 4YZ 0.00000 0.00000 -0.02186 0.00000 0.00000 50 6 O 1S 0.01128 -0.00435 -0.00001 0.00019 0.00042 51 2S -0.02322 0.01154 0.00003 -0.00036 -0.00130 52 2PX -0.00112 0.01096 -0.00002 0.00434 -0.00079 53 2PY -0.00407 0.10574 0.00002 -0.00511 0.00219 54 2PZ -0.00001 -0.00004 0.04846 0.00000 0.00000 55 3S -0.05951 0.02904 -0.00002 -0.00069 -0.00516 56 3PX 0.00346 0.00730 -0.00005 0.00223 0.00008 57 3PY -0.00748 0.08071 0.00000 -0.00308 0.00014 58 3PZ -0.00001 -0.00002 0.04744 0.00000 0.00000 59 4XX 0.00222 0.00308 0.00000 0.00029 -0.00040 60 4YY 0.00008 -0.00013 0.00001 -0.00040 0.00085 61 4ZZ 0.00142 -0.00060 0.00000 0.00014 -0.00014 62 4XY -0.00008 0.00279 0.00000 0.00000 -0.00017 63 4XZ 0.00000 0.00000 -0.00091 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00042 0.00000 0.00000 65 7 C 1S 0.00989 0.03316 0.00000 -0.00091 -0.00697 66 2S -0.02169 -0.07172 0.00000 0.00072 0.01263 67 2PX -0.05648 -0.12156 0.00000 -0.00973 0.01581 68 2PY -0.08363 -0.13595 0.00003 -0.00072 0.01066 69 2PZ 0.00001 0.00004 -0.02644 0.00000 0.00000 70 3S -0.00511 -0.05611 -0.00002 0.00133 0.00978 71 3PX -0.01947 -0.04436 0.00000 -0.00376 0.00558 72 3PY -0.03995 -0.01392 0.00002 -0.00025 0.00149 73 3PZ 0.00001 0.00001 0.05194 0.00000 0.00000 74 4XX 0.00675 -0.00761 0.00001 0.00001 0.00090 75 4YY -0.01161 0.00210 0.00001 -0.00074 -0.00023 76 4ZZ 0.00572 0.00567 -0.00001 0.00069 -0.00075 77 4XY -0.00379 -0.01771 0.00000 0.00003 0.00127 78 4XZ 0.00000 0.00000 0.02053 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.01620 0.00000 0.00000 80 8 H 1S 0.01996 0.00962 0.06271 0.00365 -0.00024 81 2S 0.02025 0.02162 0.12104 0.00277 -0.00265 82 9 H 1S 0.01995 0.00963 -0.06274 0.00364 -0.00024 83 2S 0.02023 0.02165 -0.12111 0.00276 -0.00264 46 47 48 49 50 46 4ZZ 0.00055 47 4XY 0.00017 0.00160 48 4XZ 0.00000 0.00000 0.00053 49 4YZ 0.00000 0.00000 -0.00048 0.00136 50 6 O 1S -0.00015 -0.00109 0.00000 0.00000 2.07588 51 2S 0.00068 0.00258 0.00000 0.00000 -0.17899 52 2PX 0.00221 0.00015 0.00000 0.00000 0.01239 53 2PY 0.00063 0.00357 0.00000 0.00000 0.04019 54 2PZ -0.00001 0.00000 -0.00074 -0.00108 0.00001 55 3S 0.00060 0.00398 0.00000 0.00000 -0.24438 56 3PX 0.00142 0.00008 0.00000 0.00000 0.01146 57 3PY 0.00061 0.00279 0.00000 0.00000 0.02559 58 3PZ -0.00001 0.00000 -0.00090 -0.00042 0.00001 59 4XX 0.00014 0.00000 0.00000 0.00000 -0.01793 60 4YY -0.00014 0.00016 0.00000 0.00000 -0.01287 61 4ZZ 0.00005 -0.00004 0.00000 0.00000 -0.01114 62 4XY 0.00004 -0.00038 0.00000 0.00000 0.00209 63 4XZ 0.00000 0.00000 0.00031 0.00003 0.00000 64 4YZ 0.00000 0.00000 -0.00003 -0.00017 0.00000 65 7 C 1S 0.00129 -0.00465 0.00000 0.00000 0.00239 66 2S -0.00229 0.00875 0.00000 0.00000 -0.00032 67 2PX -0.00363 0.00198 0.00000 0.00000 -0.02030 68 2PY -0.00264 0.00576 0.00000 0.00000 0.02531 69 2PZ 0.00000 0.00000 -0.00738 -0.00676 0.00001 70 3S 0.00026 0.00631 0.00000 0.00000 0.03000 71 3PX -0.00046 0.00055 0.00000 0.00000 0.00369 72 3PY 0.00009 0.00326 0.00000 0.00000 0.00224 73 3PZ 0.00000 0.00000 -0.00158 -0.00510 0.00001 74 4XX -0.00020 -0.00077 0.00000 0.00000 0.00075 75 4YY -0.00025 0.00077 0.00000 0.00000 -0.00583 76 4ZZ 0.00032 -0.00023 0.00000 0.00000 0.00348 77 4XY -0.00053 0.00016 0.00000 0.00000 0.00545 78 4XZ 0.00000 0.00000 0.00079 -0.00061 0.00000 79 4YZ 0.00000 0.00000 0.00039 -0.00090 0.00000 80 8 H 1S 0.00040 0.00145 0.00449 0.00109 0.00957 81 2S 0.00055 -0.00056 0.00458 -0.00227 0.00385 82 9 H 1S 0.00040 0.00145 -0.00449 -0.00109 0.00957 83 2S 0.00056 -0.00055 -0.00459 0.00228 0.00385 51 52 53 54 55 51 2S 0.50759 52 2PX -0.02305 0.53281 53 2PY -0.07714 0.04101 0.65703 54 2PZ -0.00001 -0.00006 -0.00002 0.82962 55 3S 0.59167 -0.07262 -0.20878 -0.00011 0.73384 56 3PX -0.02206 0.27854 0.05334 -0.00007 -0.05707 57 3PY -0.04974 0.04366 0.42368 -0.00004 -0.13357 58 3PZ 0.00000 -0.00006 -0.00001 0.59744 -0.00007 59 4XX 0.00331 0.01086 -0.00354 0.00000 0.00211 60 4YY -0.00757 -0.00058 0.04044 0.00000 -0.01626 61 4ZZ -0.01113 -0.00127 -0.00638 0.00002 -0.01137 62 4XY -0.00457 0.02448 0.00770 0.00000 -0.00687 63 4XZ 0.00000 0.00001 0.00000 0.01235 0.00000 64 4YZ 0.00000 0.00000 0.00001 0.03149 0.00000 65 7 C 1S -0.00395 0.03354 -0.05578 0.00000 0.02280 66 2S -0.00173 -0.06826 0.12216 0.00001 -0.05392 67 2PX 0.04884 -0.11376 0.20234 0.00002 0.03818 68 2PY -0.06036 0.18472 -0.21642 -0.00004 -0.03409 69 2PZ -0.00003 0.00006 -0.00008 -0.00562 -0.00003 70 3S -0.07658 -0.03717 0.09540 -0.00005 -0.13425 71 3PX -0.00886 -0.04064 0.07375 0.00004 -0.01622 72 3PY -0.00187 0.08053 -0.02602 -0.00003 0.00568 73 3PZ -0.00001 0.00002 -0.00002 0.07968 -0.00003 74 4XX -0.00072 0.01172 0.01223 0.00001 -0.00548 75 4YY 0.01418 -0.01978 -0.00311 0.00001 0.02206 76 4ZZ -0.00761 0.01047 -0.00954 -0.00002 -0.00943 77 4XY -0.01317 0.01028 -0.02736 -0.00001 -0.01118 78 4XZ 0.00000 0.00000 -0.00001 0.02653 -0.00001 79 4YZ 0.00001 0.00000 0.00001 -0.02289 0.00001 80 8 H 1S -0.02252 0.02940 -0.01553 0.06916 -0.04251 81 2S -0.00927 0.03746 -0.03615 0.14945 -0.01382 82 9 H 1S -0.02253 0.02941 -0.01553 -0.06919 -0.04250 83 2S -0.00928 0.03749 -0.03620 -0.14950 -0.01376 56 57 58 59 60 56 3PX 0.14796 57 3PY 0.04300 0.27446 58 3PZ -0.00006 -0.00003 0.43485 59 4XX 0.00552 -0.00178 0.00000 0.00093 60 4YY 0.00180 0.02567 0.00000 -0.00030 0.00287 61 4ZZ -0.00078 -0.00412 0.00001 0.00007 -0.00024 62 4XY 0.01289 0.00581 0.00000 0.00029 0.00030 63 4XZ 0.00000 0.00000 0.00833 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.02188 0.00000 0.00000 65 7 C 1S 0.00996 -0.03313 0.00000 -0.00093 -0.00695 66 2S -0.02183 0.07166 0.00000 0.00075 0.01260 67 2PX -0.05686 0.12170 0.00001 -0.00972 0.01582 68 2PY 0.08378 -0.13558 -0.00002 0.00068 -0.01061 69 2PZ 0.00003 -0.00006 -0.02643 0.00000 -0.00001 70 3S -0.00523 0.05612 -0.00004 0.00135 0.00976 71 3PX -0.01963 0.04437 0.00002 -0.00376 0.00559 72 3PY 0.03995 -0.01378 -0.00002 0.00023 -0.00147 73 3PZ 0.00001 -0.00002 0.05199 0.00000 0.00000 74 4XX 0.00672 0.00768 0.00001 0.00001 0.00091 75 4YY -0.01159 -0.00217 0.00001 -0.00074 -0.00023 76 4ZZ 0.00573 -0.00566 -0.00002 0.00069 -0.00075 77 4XY 0.00386 -0.01768 -0.00001 -0.00003 -0.00127 78 4XZ 0.00000 0.00000 0.02055 0.00000 0.00000 79 4YZ 0.00000 0.00001 -0.01615 0.00000 0.00000 80 8 H 1S 0.01996 -0.00960 0.06269 0.00365 -0.00025 81 2S 0.02025 -0.02159 0.12105 0.00276 -0.00264 82 9 H 1S 0.01998 -0.00960 -0.06273 0.00364 -0.00025 83 2S 0.02029 -0.02161 -0.12110 0.00276 -0.00265 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 C 1S 0.00129 0.00466 0.00000 0.00000 2.05010 66 2S -0.00229 -0.00878 0.00000 0.00000 -0.06656 67 2PX -0.00364 -0.00205 0.00000 0.00000 0.02248 68 2PY 0.00263 0.00578 0.00000 0.00000 0.00002 69 2PZ 0.00000 0.00000 -0.00739 0.00674 -0.00001 70 3S 0.00026 -0.00633 0.00000 0.00000 -0.15353 71 3PX -0.00046 -0.00057 0.00000 0.00000 0.01451 72 3PY -0.00009 0.00326 0.00000 0.00000 0.00002 73 3PZ 0.00000 0.00000 -0.00159 0.00510 -0.00001 74 4XX -0.00020 0.00077 0.00000 0.00000 -0.01662 75 4YY -0.00025 -0.00077 0.00000 0.00000 -0.01282 76 4ZZ 0.00032 0.00023 0.00000 0.00000 -0.01931 77 4XY 0.00053 0.00017 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00079 0.00061 0.00000 79 4YZ 0.00000 0.00000 -0.00039 -0.00090 0.00000 80 8 H 1S 0.00040 -0.00144 0.00449 -0.00108 -0.06134 81 2S 0.00056 0.00057 0.00458 0.00228 -0.01242 82 9 H 1S 0.00040 -0.00144 -0.00449 0.00108 -0.06133 83 2S 0.00055 0.00057 -0.00458 -0.00228 -0.01241 66 67 68 69 70 66 2S 0.34637 67 2PX -0.04077 0.37402 68 2PY -0.00003 0.00010 0.28527 69 2PZ 0.00001 0.00004 -0.00002 0.47072 70 3S 0.26675 -0.06867 -0.00009 0.00004 0.23706 71 3PX -0.03101 0.13881 0.00005 0.00000 -0.02869 72 3PY -0.00004 0.00005 0.07672 0.00001 -0.00004 73 3PZ 0.00001 0.00000 0.00000 0.15335 0.00002 74 4XX -0.00229 0.00707 -0.00004 -0.00002 -0.00144 75 4YY -0.01099 0.02227 0.00007 -0.00001 -0.01308 76 4ZZ 0.00352 -0.02458 -0.00003 0.00003 0.00754 77 4XY 0.00001 -0.00003 0.02793 0.00001 0.00001 78 4XZ 0.00001 -0.00002 0.00000 -0.02661 0.00000 79 4YZ 0.00000 0.00000 -0.00001 -0.00002 0.00000 80 8 H 1S 0.12754 -0.13696 -0.00011 -0.24148 0.11366 81 2S 0.03660 -0.09984 -0.00009 -0.20316 0.03648 82 9 H 1S 0.12751 -0.13678 -0.00015 0.24160 0.11367 83 2S 0.03658 -0.09972 -0.00011 0.20326 0.03650 71 72 73 74 75 71 3PX 0.05598 72 3PY 0.00002 0.02864 73 3PZ 0.00000 0.00000 0.06527 74 4XX 0.00240 -0.00001 -0.00001 0.00132 75 4YY 0.00769 0.00002 0.00000 -0.00049 0.00323 76 4ZZ -0.00864 -0.00001 0.00001 -0.00010 -0.00178 77 4XY -0.00001 0.00553 0.00000 0.00000 0.00000 78 4XZ -0.00001 0.00000 -0.00386 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S -0.05582 -0.00005 -0.06625 -0.00172 -0.01206 81 2S -0.03907 -0.00004 -0.03847 -0.00099 -0.00740 82 9 H 1S -0.05577 -0.00005 0.06629 -0.00174 -0.01206 83 2S -0.03905 -0.00003 0.03849 -0.00101 -0.00741 76 77 78 79 80 76 4ZZ 0.00192 77 4XY 0.00000 0.00330 78 4XZ 0.00000 0.00000 0.00307 79 4YZ 0.00000 0.00000 0.00000 0.00135 80 8 H 1S 0.00986 0.00001 0.01758 0.00001 0.22293 81 2S 0.00673 0.00000 0.02015 0.00002 0.17270 82 9 H 1S 0.00989 0.00001 -0.01757 -0.00002 -0.04512 83 2S 0.00677 0.00001 -0.02015 -0.00002 -0.08079 81 82 83 81 2S 0.16756 82 9 H 1S -0.08079 0.22294 83 2S -0.10833 0.17273 0.16763 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05138 2 2S -0.01448 0.33615 3 2PX 0.00000 0.00000 0.33773 4 2PY 0.00000 0.00000 0.00000 0.42977 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 0.04788 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.05528 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.15175 10 4XX -0.00137 -0.00139 0.00000 0.00000 0.00000 11 4YY -0.00157 0.00215 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 H 1S -0.00250 0.03963 0.04720 0.05344 0.00000 17 2S -0.00182 0.02165 0.02563 0.03016 0.00000 18 3 C 1S 0.00000 -0.00087 0.00000 -0.00374 0.00000 19 2S -0.00087 0.01697 0.00000 0.05027 0.00000 20 2PX 0.00000 0.00000 0.00538 0.00001 0.00000 21 2PY -0.00374 0.05027 -0.00001 0.10189 0.00000 22 2PZ 0.00000 0.00000 0.00000 0.00000 0.03869 23 3S -0.00048 0.01111 0.00000 0.03740 0.00000 24 3PX 0.00000 -0.00001 0.00814 0.00001 0.00000 25 3PY -0.00097 0.01338 0.00000 0.01204 0.00000 26 3PZ 0.00000 0.00000 0.00000 0.00000 0.05312 27 4XX 0.00001 -0.00098 0.00000 -0.00223 0.00000 28 4YY -0.00027 0.00315 0.00000 0.00255 0.00000 29 4ZZ 0.00000 -0.00041 0.00000 -0.00096 0.00000 30 4XY 0.00000 0.00000 0.00170 0.00000 0.00000 31 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 4YZ 0.00000 0.00000 0.00000 0.00000 0.00357 33 4 H 1S 0.00000 -0.00018 -0.00002 -0.00048 0.00000 34 2S 0.00020 -0.00338 -0.00075 -0.00695 0.00000 35 5 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 2S 0.00000 -0.00003 -0.00006 -0.00008 0.00000 37 2PX 0.00000 -0.00004 0.00005 -0.00027 0.00000 38 2PY 0.00000 -0.00017 -0.00013 -0.00030 0.00000 39 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00012 40 3S -0.00001 -0.00006 -0.00207 0.00114 0.00000 41 3PX 0.00003 -0.00071 0.00031 -0.00298 0.00000 42 3PY 0.00012 -0.00349 -0.00197 -0.00281 0.00000 43 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00379 44 4XX 0.00000 -0.00001 0.00001 -0.00003 0.00000 45 4YY 0.00000 -0.00003 0.00001 -0.00005 0.00000 46 4ZZ 0.00000 0.00000 0.00000 -0.00002 0.00000 47 4XY 0.00000 0.00004 0.00003 0.00016 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00002 49 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 50 6 O 1S 0.00000 -0.00005 -0.00068 -0.00006 0.00000 51 2S -0.00002 0.00057 0.01286 0.00169 0.00000 52 2PX -0.00031 0.01593 0.05083 0.01030 0.00000 53 2PY -0.00005 0.00271 0.01008 -0.00065 0.00000 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.00264 55 3S 0.00014 -0.00587 0.01742 -0.00356 0.00000 56 3PX -0.00345 0.03146 0.04363 0.01248 0.00000 57 3PY -0.00087 0.00798 0.01576 -0.00401 0.00000 58 3PZ 0.00000 0.00000 0.00000 0.00000 0.00113 59 4XX -0.00020 0.00268 0.00021 0.00172 0.00000 60 4YY 0.00000 0.00015 0.00115 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 -0.00013 -0.00031 -0.00014 0.00000 67 2PX 0.00000 -0.00056 -0.00115 -0.00023 0.00000 68 2PY 0.00000 -0.00001 -0.00052 -0.00001 0.00000 69 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00006 70 3S 0.00009 -0.00091 -0.00259 -0.00107 0.00000 71 3PX 0.00030 -0.00346 -0.00405 -0.00127 0.00000 72 3PY 0.00001 -0.00022 -0.00307 -0.00001 0.00000 73 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00119 74 4XX 0.00000 0.00004 0.00034 -0.00002 0.00000 75 4YY 0.00000 -0.00001 -0.00008 0.00000 0.00000 76 4ZZ 0.00000 0.00000 0.00001 0.00000 0.00000 77 4XY 0.00000 0.00001 0.00004 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 0.00001 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 0.00015 0.00044 0.00001 0.00020 82 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00015 0.00044 0.00001 0.00020 6 7 8 9 10 6 3S 0.22815 7 3PX 0.00000 0.03427 8 3PY 0.00000 0.00000 0.03055 9 3PZ 0.00000 0.00000 0.00000 0.18190 10 4XX -0.00283 0.00000 0.00000 0.00000 0.00258 11 4YY 0.00269 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 H 1S 0.05039 0.02104 0.01568 0.00000 0.00007 17 2S 0.03784 0.01497 0.01375 0.00000 0.00014 18 3 C 1S -0.00048 0.00000 -0.00097 0.00000 0.00001 19 2S 0.01110 0.00001 0.01336 0.00000 -0.00098 20 2PX 0.00000 0.00815 0.00000 0.00000 0.00000 21 2PY 0.03740 -0.00001 0.01205 0.00000 -0.00223 22 2PZ 0.00000 0.00000 0.00000 0.05312 0.00000 23 3S -0.01227 0.00001 0.00486 0.00000 -0.00218 24 3PX -0.00001 0.00358 0.00000 0.00000 0.00000 25 3PY 0.00487 0.00000 0.00050 0.00000 -0.00160 26 3PZ 0.00000 0.00000 0.00000 0.08426 0.00000 27 4XX -0.00217 0.00000 -0.00160 0.00000 0.00004 28 4YY 0.00250 0.00000 0.00074 0.00000 0.00001 29 4ZZ -0.00050 0.00000 -0.00048 0.00000 0.00001 30 4XY 0.00000 0.00039 0.00000 0.00000 0.00000 31 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 4YZ 0.00000 0.00000 0.00000 0.00221 0.00000 33 4 H 1S -0.00351 -0.00032 -0.00341 0.00000 0.00001 34 2S -0.01230 -0.00074 -0.00827 0.00000 0.00044 35 5 O 1S -0.00013 0.00001 -0.00015 0.00000 0.00000 36 2S 0.00198 0.00021 0.00201 0.00000 0.00000 37 2PX -0.00027 0.00057 -0.00063 0.00000 0.00000 38 2PY -0.00407 0.00242 -0.00307 0.00000 0.00000 39 2PZ 0.00000 0.00000 0.00000 -0.00351 0.00000 40 3S 0.01166 -0.00330 0.00947 0.00000 -0.00011 41 3PX -0.00133 0.00075 -0.00222 0.00000 -0.00003 42 3PY -0.01603 0.00656 -0.00736 0.00000 -0.00016 43 3PZ 0.00000 0.00000 0.00000 -0.01832 0.00000 44 4XX -0.00004 0.00013 -0.00016 0.00000 0.00000 45 4YY -0.00060 0.00031 -0.00036 0.00000 0.00000 46 4ZZ -0.00005 -0.00004 -0.00012 0.00000 0.00000 47 4XY 0.00005 0.00006 0.00008 0.00000 -0.00001 48 4XZ 0.00000 0.00000 0.00000 0.00012 0.00000 49 4YZ 0.00000 0.00000 0.00000 -0.00012 0.00000 50 6 O 1S 0.00112 0.00050 -0.00039 0.00000 -0.00012 51 2S -0.01795 -0.00763 0.00436 0.00000 0.00276 52 2PX 0.00810 0.00751 0.00313 0.00000 0.00393 53 2PY 0.00238 -0.00103 0.00400 0.00000 0.00253 54 2PZ 0.00000 0.00000 0.00000 0.00216 0.00000 55 3S -0.05056 -0.01444 0.00535 0.00000 0.00331 56 3PX 0.01524 0.00517 0.00409 0.00000 0.00397 57 3PY 0.00690 -0.00161 0.01062 0.00000 0.00327 58 3PZ 0.00000 0.00000 0.00000 -0.00510 0.00000 59 4XX 0.00254 -0.00027 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 0.00021 0.00000 65 7 C 1S 0.00006 0.00013 0.00005 0.00000 0.00000 66 2S -0.00113 -0.00091 -0.00057 0.00000 0.00004 67 2PX -0.00514 -0.00383 0.00048 0.00000 0.00027 68 2PY 0.00049 -0.00273 -0.00086 0.00000 0.00002 69 2PZ 0.00000 0.00000 0.00000 -0.00055 0.00000 70 3S -0.00080 -0.00078 -0.00143 0.00000 0.00000 71 3PX -0.00853 -0.00350 0.00009 0.00000 0.00057 72 3PY 0.00092 -0.00255 -0.00091 0.00000 -0.00015 73 3PZ 0.00000 0.00000 0.00000 -0.00455 0.00000 74 4XX -0.00006 0.00066 -0.00001 0.00000 0.00002 75 4YY -0.00020 -0.00069 0.00005 0.00000 0.00000 76 4ZZ 0.00018 0.00028 -0.00005 0.00000 0.00000 77 4XY 0.00002 -0.00020 -0.00007 0.00000 0.00002 78 4XZ 0.00000 0.00000 0.00000 -0.00011 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00007 0.00000 80 8 H 1S 0.00014 0.00029 -0.00005 0.00008 0.00000 81 2S 0.00100 0.00140 -0.00010 0.00154 -0.00003 82 9 H 1S 0.00014 0.00029 -0.00005 0.00008 0.00000 83 2S 0.00100 0.00139 -0.00010 0.00154 -0.00003 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 H 1S 0.00110 -0.00077 0.00499 0.00000 0.00000 17 2S 0.00089 -0.00059 0.00093 0.00000 0.00000 18 3 C 1S -0.00027 0.00000 0.00000 0.00000 0.00000 19 2S 0.00315 -0.00041 0.00000 0.00000 0.00000 20 2PX 0.00000 0.00000 0.00170 0.00000 0.00000 21 2PY 0.00255 -0.00096 0.00000 0.00000 0.00000 22 2PZ 0.00000 0.00000 0.00000 0.00000 0.00357 23 3S 0.00251 -0.00050 0.00000 0.00000 0.00000 24 3PX 0.00000 0.00000 0.00039 0.00000 0.00000 25 3PY 0.00074 -0.00048 0.00000 0.00000 0.00000 26 3PZ 0.00000 0.00000 0.00000 0.00000 0.00222 27 4XX 0.00001 0.00001 0.00000 0.00000 0.00000 28 4YY -0.00006 -0.00007 0.00000 0.00000 0.00000 29 4ZZ -0.00007 0.00002 0.00000 0.00000 0.00000 30 4XY 0.00000 0.00000 -0.00038 0.00000 0.00000 31 4XZ 0.00000 0.00000 0.00000 0.00003 0.00000 32 4YZ 0.00000 0.00000 0.00000 0.00000 0.00022 33 4 H 1S 0.00000 0.00000 0.00003 0.00000 0.00000 34 2S -0.00034 0.00005 0.00016 0.00000 0.00000 35 5 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 2S 0.00001 0.00000 0.00000 0.00000 0.00000 37 2PX 0.00002 0.00000 0.00003 0.00000 0.00000 38 2PY 0.00002 0.00000 0.00003 0.00000 0.00000 39 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 3S 0.00015 0.00002 0.00004 0.00000 0.00000 41 3PX 0.00022 0.00000 0.00025 0.00000 0.00000 42 3PY 0.00044 0.00001 0.00028 0.00000 0.00000 43 3PZ 0.00000 0.00000 0.00000 0.00010 -0.00006 44 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YY 0.00000 0.00000 0.00001 0.00000 0.00000 46 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 4XY 0.00001 0.00000 0.00001 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 6 O 1S 0.00001 0.00000 -0.00009 0.00000 0.00000 51 2S -0.00022 -0.00010 0.00166 0.00000 0.00000 52 2PX -0.00066 -0.00042 0.00276 0.00000 0.00000 53 2PY 0.00013 -0.00006 0.00021 0.00000 0.00000 54 2PZ 0.00000 0.00000 0.00000 0.00259 0.00058 55 3S -0.00039 -0.00044 0.00205 0.00000 0.00000 56 3PX -0.00197 -0.00195 0.00096 0.00000 0.00000 57 3PY -0.00060 -0.00038 0.00096 0.00000 0.00000 58 3PZ 0.00000 0.00000 0.00000 0.00430 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S -0.00001 0.00000 0.00004 0.00000 0.00000 67 2PX -0.00003 0.00000 0.00013 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 -0.00006 0.00006 0.00014 0.00000 0.00000 71 3PX -0.00021 0.00009 0.00021 0.00000 0.00000 72 3PY 0.00003 0.00003 -0.00016 0.00000 0.00000 73 3PZ 0.00000 0.00000 0.00000 0.00016 -0.00003 74 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 76 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00001 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 0.00001 0.00000 -0.00001 -0.00005 0.00001 82 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00001 0.00000 -0.00001 -0.00005 0.00001 16 17 18 19 20 16 2 H 1S 0.21473 17 2S 0.09812 0.11770 18 3 C 1S 0.00000 0.00020 2.05138 19 2S -0.00018 -0.00338 -0.01448 0.33614 20 2PX -0.00002 -0.00076 0.00000 0.00000 0.33754 21 2PY -0.00048 -0.00694 0.00000 0.00000 0.00000 22 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 3S -0.00351 -0.01230 -0.02665 0.20273 0.00000 24 3PX -0.00032 -0.00075 0.00000 0.00000 0.04786 25 3PY -0.00340 -0.00826 0.00000 0.00000 0.00000 26 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 4XX 0.00001 0.00044 -0.00137 -0.00141 0.00000 28 4YY 0.00000 -0.00034 -0.00158 0.00217 0.00000 29 4ZZ 0.00000 0.00005 -0.00085 -0.01278 0.00000 30 4XY 0.00003 0.00016 0.00000 0.00000 0.00000 31 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 4 H 1S 0.00000 0.00002 -0.00250 0.03962 0.04700 34 2S 0.00002 0.00055 -0.00182 0.02164 0.02552 35 5 O 1S 0.00000 0.00000 0.00000 -0.00005 -0.00068 36 2S 0.00000 0.00003 -0.00002 0.00058 0.01288 37 2PX 0.00000 0.00010 -0.00032 0.01595 0.05101 38 2PY 0.00000 0.00015 -0.00005 0.00268 0.00999 39 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 3S 0.00000 0.00003 0.00014 -0.00587 0.01742 41 3PX 0.00002 0.00083 -0.00346 0.03153 0.04382 42 3PY 0.00003 0.00140 -0.00086 0.00791 0.01564 43 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XX 0.00000 0.00000 -0.00020 0.00270 0.00023 45 4YY 0.00000 0.00003 0.00000 0.00015 0.00113 46 4ZZ 0.00000 0.00000 0.00000 -0.00037 -0.00048 47 4XY 0.00000 0.00000 -0.00012 0.00137 0.00298 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 6 O 1S 0.00000 0.00019 0.00000 0.00000 0.00000 51 2S -0.00007 -0.00280 0.00000 -0.00003 -0.00006 52 2PX -0.00017 -0.00393 0.00000 -0.00004 0.00005 53 2PY -0.00001 -0.00017 0.00000 -0.00018 -0.00013 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 3S -0.00306 -0.01498 -0.00001 -0.00006 -0.00206 56 3PX -0.00244 -0.01024 0.00003 -0.00070 0.00031 57 3PY -0.00018 -0.00040 0.00012 -0.00350 -0.00196 58 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XX 0.00015 0.00044 0.00000 -0.00001 0.00001 60 4YY 0.00000 0.00013 0.00000 -0.00003 0.00001 61 4ZZ 0.00000 0.00013 0.00000 0.00000 0.00000 62 4XY 0.00002 0.00009 0.00000 0.00004 0.00003 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00018 0.00000 -0.00013 -0.00031 67 2PX 0.00000 0.00050 0.00000 -0.00056 -0.00115 68 2PY 0.00000 0.00016 0.00000 -0.00001 -0.00052 69 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 3S 0.00012 0.00134 0.00009 -0.00091 -0.00258 71 3PX 0.00025 0.00238 0.00030 -0.00346 -0.00403 72 3PY 0.00017 0.00119 0.00001 -0.00022 -0.00309 73 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XX 0.00000 0.00000 0.00000 0.00004 0.00034 75 4YY 0.00000 0.00001 0.00000 -0.00001 -0.00008 76 4ZZ 0.00000 -0.00001 0.00000 0.00000 0.00001 77 4XY 0.00000 0.00000 0.00000 0.00001 0.00004 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 -0.00001 -0.00017 0.00000 0.00015 0.00044 82 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S -0.00001 -0.00017 0.00000 0.00015 0.00044 21 22 23 24 25 21 2PY 0.42996 22 2PZ 0.00000 0.39579 23 3S 0.00000 0.00000 0.22815 24 3PX 0.00000 0.00000 0.00000 0.03427 25 3PY 0.05531 0.00000 0.00000 0.00000 0.03056 26 3PZ 0.00000 0.15175 0.00000 0.00000 0.00000 27 4XX 0.00000 0.00000 -0.00286 0.00000 0.00000 28 4YY 0.00000 0.00000 0.00271 0.00000 0.00000 29 4ZZ 0.00000 0.00000 -0.00704 0.00000 0.00000 30 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 31 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 4 H 1S 0.05365 0.00000 0.05038 0.02096 0.01576 34 2S 0.03028 0.00000 0.03783 0.01491 0.01381 35 5 O 1S -0.00006 0.00000 0.00112 0.00050 -0.00039 36 2S 0.00167 0.00000 -0.01794 -0.00760 0.00435 37 2PX 0.01021 0.00000 0.00812 0.00754 0.00310 38 2PY -0.00065 0.00000 0.00236 -0.00105 0.00402 39 2PZ 0.00000 0.00264 0.00000 0.00000 0.00000 40 3S -0.00355 0.00000 -0.05056 -0.01441 0.00533 41 3PX 0.01238 0.00000 0.01529 0.00521 0.00404 42 3PY -0.00398 0.00000 0.00686 -0.00163 0.01066 43 3PZ 0.00000 0.00113 0.00000 0.00000 0.00000 44 4XX 0.00171 0.00000 0.00254 -0.00026 0.00056 45 4YY 0.00000 0.00000 0.00019 -0.00004 -0.00027 46 4ZZ 0.00012 0.00000 -0.00029 0.00028 0.00008 47 4XY 0.00022 0.00000 0.00037 0.00014 0.00013 48 4XZ 0.00000 0.00155 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00037 0.00000 0.00000 0.00000 50 6 O 1S 0.00000 0.00000 -0.00013 0.00001 -0.00015 51 2S -0.00008 0.00000 0.00198 0.00020 0.00202 52 2PX -0.00027 0.00000 -0.00027 0.00056 -0.00062 53 2PY -0.00030 0.00000 -0.00407 0.00242 -0.00307 54 2PZ 0.00000 -0.00012 0.00000 0.00000 0.00000 55 3S 0.00113 0.00000 0.01166 -0.00331 0.00947 56 3PX -0.00297 0.00000 -0.00130 0.00073 -0.00219 57 3PY -0.00284 0.00000 -0.01606 0.00658 -0.00738 58 3PZ 0.00000 -0.00379 0.00000 0.00000 0.00000 59 4XX -0.00003 0.00000 -0.00004 0.00013 -0.00016 60 4YY -0.00005 0.00000 -0.00060 0.00031 -0.00036 61 4ZZ -0.00002 0.00000 -0.00005 -0.00004 -0.00012 62 4XY 0.00016 0.00000 0.00005 0.00006 0.00008 63 4XZ 0.00000 0.00002 0.00000 0.00000 0.00000 64 4YZ 0.00000 -0.00001 0.00000 0.00000 0.00000 65 7 C 1S 0.00000 0.00000 0.00006 0.00012 0.00005 66 2S -0.00014 0.00000 -0.00113 -0.00091 -0.00057 67 2PX -0.00023 0.00000 -0.00514 -0.00382 0.00048 68 2PY -0.00001 0.00000 0.00049 -0.00275 -0.00085 69 2PZ 0.00000 -0.00006 0.00000 0.00000 0.00000 70 3S -0.00108 0.00000 -0.00080 -0.00076 -0.00144 71 3PX -0.00128 0.00000 -0.00853 -0.00348 0.00009 72 3PY 0.00000 0.00000 0.00093 -0.00257 -0.00090 73 3PZ 0.00000 -0.00119 0.00000 0.00000 0.00000 74 4XX -0.00002 0.00000 -0.00006 0.00066 -0.00001 75 4YY 0.00000 0.00000 -0.00020 -0.00070 0.00005 76 4ZZ 0.00000 0.00000 0.00018 0.00028 -0.00005 77 4XY 0.00000 0.00000 0.00002 -0.00020 -0.00007 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00001 0.00000 0.00000 0.00000 80 8 H 1S 0.00000 0.00000 0.00014 0.00029 -0.00005 81 2S 0.00001 0.00020 0.00100 0.00139 -0.00010 82 9 H 1S 0.00000 0.00000 0.00014 0.00029 -0.00005 83 2S 0.00001 0.00020 0.00100 0.00140 -0.00010 26 27 28 29 30 26 3PZ 0.18190 27 4XX 0.00000 0.00258 28 4YY 0.00000 -0.00038 0.00111 29 4ZZ 0.00000 -0.00005 0.00004 0.00117 30 4XY 0.00000 0.00000 0.00000 0.00000 0.00268 31 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 4 H 1S 0.00000 0.00005 0.00112 -0.00077 0.00499 34 2S 0.00000 0.00013 0.00091 -0.00059 0.00092 35 5 O 1S 0.00000 -0.00012 0.00001 0.00000 -0.00009 36 2S 0.00000 0.00278 -0.00022 -0.00010 0.00165 37 2PX 0.00000 0.00396 -0.00066 -0.00042 0.00274 38 2PY 0.00000 0.00251 0.00014 -0.00006 0.00022 39 2PZ 0.00216 0.00000 0.00000 0.00000 0.00000 40 3S 0.00000 0.00333 -0.00040 -0.00044 0.00204 41 3PX 0.00000 0.00400 -0.00198 -0.00196 0.00095 42 3PY 0.00000 0.00324 -0.00060 -0.00037 0.00097 43 3PZ -0.00510 0.00000 0.00000 0.00000 0.00000 44 4XX 0.00000 0.00012 0.00001 -0.00007 0.00001 45 4YY 0.00000 0.00023 -0.00004 0.00000 0.00002 46 4ZZ 0.00000 -0.00006 0.00001 0.00002 -0.00001 47 4XY 0.00000 0.00015 0.00001 -0.00005 -0.00005 48 4XZ 0.00097 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00020 0.00000 0.00000 0.00000 0.00000 50 6 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S 0.00000 0.00000 0.00001 0.00000 0.00000 52 2PX 0.00000 0.00000 0.00002 0.00000 0.00003 53 2PY 0.00000 0.00000 0.00003 0.00000 0.00003 54 2PZ -0.00351 0.00000 0.00000 0.00000 0.00000 55 3S 0.00000 -0.00011 0.00016 0.00002 0.00004 56 3PX 0.00000 -0.00003 0.00022 0.00000 0.00024 57 3PY 0.00000 -0.00016 0.00045 0.00001 0.00028 58 3PZ -0.01833 0.00000 0.00000 0.00000 0.00000 59 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YY 0.00000 0.00000 0.00000 0.00000 0.00001 61 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 4XY 0.00000 -0.00001 0.00001 0.00000 0.00001 63 4XZ 0.00012 0.00000 0.00000 0.00000 0.00000 64 4YZ -0.00012 0.00000 0.00000 0.00000 0.00000 65 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00004 -0.00001 0.00000 0.00004 67 2PX 0.00000 0.00027 -0.00003 0.00000 0.00013 68 2PY 0.00000 0.00002 0.00000 0.00000 0.00000 69 2PZ -0.00055 0.00000 0.00000 0.00000 0.00000 70 3S 0.00000 0.00000 -0.00005 0.00006 0.00014 71 3PX 0.00000 0.00057 -0.00021 0.00008 0.00021 72 3PY 0.00000 -0.00016 0.00003 0.00004 -0.00015 73 3PZ -0.00456 0.00000 0.00000 0.00000 0.00000 74 4XX 0.00000 0.00002 0.00000 0.00000 0.00000 75 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 76 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 4XY 0.00000 0.00002 0.00000 0.00000 0.00000 78 4XZ -0.00012 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00007 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.00008 0.00000 0.00000 0.00000 0.00000 81 2S 0.00154 -0.00003 0.00001 0.00000 -0.00001 82 9 H 1S 0.00008 0.00000 0.00000 0.00000 0.00000 83 2S 0.00154 -0.00003 0.00001 0.00000 -0.00001 31 32 33 34 35 31 4XZ 0.00120 32 4YZ 0.00000 0.00111 33 4 H 1S 0.00000 0.00000 0.21474 34 2S 0.00000 0.00000 0.09812 0.11771 35 5 O 1S 0.00000 0.00000 0.00000 0.00019 2.07588 36 2S 0.00000 0.00000 -0.00007 -0.00280 -0.04183 37 2PX 0.00000 0.00000 -0.00017 -0.00393 0.00000 38 2PY 0.00000 0.00000 -0.00001 -0.00017 0.00000 39 2PZ 0.00260 0.00058 0.00000 0.00000 0.00000 40 3S 0.00000 0.00000 -0.00306 -0.01498 -0.04088 41 3PX 0.00000 0.00000 -0.00243 -0.01023 0.00000 42 3PY 0.00000 0.00000 -0.00018 -0.00041 0.00000 43 3PZ 0.00431 0.00106 0.00000 0.00000 0.00000 44 4XX 0.00000 0.00000 0.00015 0.00044 -0.00060 45 4YY 0.00000 0.00000 0.00000 0.00013 -0.00043 46 4ZZ 0.00000 0.00000 0.00000 0.00013 -0.00037 47 4XY 0.00000 0.00000 0.00002 0.00009 0.00000 48 4XZ 0.00011 -0.00001 0.00000 0.00000 0.00000 49 4YZ 0.00013 -0.00001 0.00000 0.00000 0.00000 50 6 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S 0.00000 0.00000 0.00000 0.00003 0.00000 52 2PX 0.00000 0.00000 0.00000 0.00010 0.00000 53 2PY 0.00000 0.00000 0.00000 0.00015 0.00000 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 3S 0.00000 0.00000 0.00000 0.00003 -0.00001 56 3PX 0.00000 0.00000 0.00002 0.00082 0.00000 57 3PY 0.00000 0.00000 0.00003 0.00141 0.00002 58 3PZ 0.00010 -0.00006 0.00000 0.00000 0.00000 59 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YY 0.00000 0.00000 0.00000 0.00003 0.00000 61 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00000 0.00000 0.00018 0.00000 67 2PX 0.00000 0.00000 0.00000 0.00050 -0.00019 68 2PY 0.00000 0.00000 0.00000 0.00016 -0.00032 69 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 3S 0.00000 0.00000 0.00012 0.00134 0.00102 71 3PX 0.00000 0.00000 0.00025 0.00238 0.00017 72 3PY 0.00000 0.00000 0.00017 0.00120 -0.00013 73 3PZ 0.00016 -0.00003 0.00000 0.00000 0.00000 74 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YY 0.00000 0.00000 0.00000 0.00001 -0.00006 76 4ZZ 0.00000 0.00000 0.00000 -0.00001 0.00000 77 4XY 0.00000 0.00000 0.00000 0.00000 -0.00007 78 4XZ 0.00001 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 -0.00005 0.00001 -0.00001 -0.00017 0.00004 82 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S -0.00005 0.00001 -0.00001 -0.00017 0.00004 36 37 38 39 40 36 2S 0.50758 37 2PX 0.00000 0.53299 38 2PY 0.00000 0.00000 0.65689 39 2PZ 0.00000 0.00000 0.00000 0.82963 40 3S 0.45181 0.00000 0.00000 0.00000 0.73381 41 3PX 0.00000 0.13979 0.00000 0.00000 0.00000 42 3PY 0.00000 0.00000 0.21238 0.00000 0.00000 43 3PZ 0.00000 0.00000 0.00000 0.29964 0.00000 44 4XX 0.00180 0.00000 0.00000 0.00000 0.00146 45 4YY -0.00413 0.00000 0.00000 0.00000 -0.01135 46 4ZZ -0.00609 0.00000 0.00000 0.00000 -0.00795 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 6 O 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 51 2S 0.00000 0.00000 0.00000 0.00000 0.00033 52 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 2PY 0.00000 0.00000 -0.00007 0.00000 -0.00098 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 3S 0.00033 0.00000 -0.00098 0.00000 0.00578 56 3PX 0.00000 -0.00001 0.00000 0.00000 0.00001 57 3PY -0.00053 0.00000 -0.00579 0.00000 -0.00484 58 3PZ 0.00000 0.00000 0.00000 0.00036 0.00000 59 4XX 0.00000 0.00000 0.00000 0.00000 -0.00001 60 4YY 0.00000 0.00000 0.00001 0.00000 -0.00026 61 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00001 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 C 1S 0.00000 -0.00007 -0.00015 0.00000 0.00084 66 2S -0.00013 0.00438 0.01051 0.00000 -0.01334 67 2PX 0.00408 0.00435 0.02028 0.00000 0.00596 68 2PY 0.00675 0.01851 0.02109 0.00000 0.00713 69 2PZ 0.00000 0.00000 0.00000 -0.00021 0.00000 70 3S -0.01578 0.00277 0.00956 0.00000 -0.05857 71 3PX -0.00211 -0.00089 0.00870 0.00000 -0.00591 72 3PY 0.00059 0.00950 0.00123 0.00000 -0.00278 73 3PZ 0.00000 0.00000 0.00000 0.00880 0.00000 74 4XX -0.00006 -0.00037 0.00130 0.00000 -0.00114 75 4YY 0.00170 0.00256 -0.00032 0.00000 0.00554 76 4ZZ -0.00014 -0.00019 -0.00023 0.00000 -0.00142 77 4XY 0.00171 0.00088 0.00408 0.00000 0.00144 78 4XZ 0.00000 0.00000 0.00000 0.00113 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00130 0.00000 80 8 H 1S -0.00005 -0.00008 -0.00004 -0.00013 -0.00168 81 2S -0.00065 -0.00150 -0.00117 -0.00385 -0.00274 82 9 H 1S -0.00004 -0.00008 -0.00004 -0.00013 -0.00168 83 2S -0.00065 -0.00150 -0.00117 -0.00385 -0.00275 41 42 43 44 45 41 3PX 0.14812 42 3PY 0.00000 0.27426 43 3PZ 0.00000 0.00000 0.43486 44 4XX 0.00000 0.00000 0.00000 0.00093 45 4YY 0.00000 0.00000 0.00000 -0.00010 0.00287 46 4ZZ 0.00000 0.00000 0.00000 0.00002 -0.00008 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 6 O 1S 0.00000 0.00002 0.00000 0.00000 0.00000 51 2S 0.00000 -0.00053 0.00000 0.00000 0.00000 52 2PX -0.00001 0.00000 0.00000 0.00000 0.00000 53 2PY 0.00000 -0.00579 0.00000 0.00000 0.00001 54 2PZ 0.00000 0.00000 0.00036 0.00000 0.00000 55 3S -0.00001 -0.00483 0.00000 -0.00001 -0.00026 56 3PX 0.00025 0.00000 0.00000 0.00000 0.00000 57 3PY 0.00000 -0.02487 0.00000 -0.00015 0.00002 58 3PZ 0.00000 0.00000 0.00344 0.00000 0.00000 59 4XX 0.00000 -0.00015 0.00000 0.00000 0.00000 60 4YY 0.00000 0.00002 0.00000 0.00000 0.00003 61 4ZZ 0.00000 0.00003 0.00000 0.00000 0.00000 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 0.00001 0.00000 0.00000 65 7 C 1S -0.00059 -0.00263 0.00000 -0.00001 -0.00013 66 2S 0.00601 0.02651 0.00000 0.00010 0.00245 67 2PX 0.00020 0.03011 0.00000 -0.00057 0.00348 68 2PY 0.02071 0.02017 0.00000 -0.00014 0.00181 69 2PZ 0.00000 0.00000 -0.00481 0.00000 0.00000 70 3S 0.00147 0.02157 0.00000 0.00034 0.00275 71 3PX -0.00357 0.01425 0.00000 -0.00068 0.00176 72 3PY 0.01283 0.00006 0.00000 -0.00009 0.00042 73 3PZ 0.00000 0.00000 0.02204 0.00000 0.00000 74 4XX -0.00091 0.00270 0.00000 0.00000 0.00022 75 4YY 0.00374 -0.00054 0.00000 -0.00018 -0.00004 76 4ZZ -0.00111 -0.00147 0.00000 0.00004 -0.00006 77 4XY 0.00006 0.00193 0.00000 0.00000 0.00030 78 4XZ 0.00000 0.00000 0.00232 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00245 0.00000 0.00000 80 8 H 1S -0.00161 -0.00062 -0.00325 0.00004 0.00000 81 2S -0.00429 -0.00369 -0.01649 0.00030 -0.00026 82 9 H 1S -0.00161 -0.00063 -0.00326 0.00004 0.00000 83 2S -0.00429 -0.00369 -0.01652 0.00030 -0.00026 46 47 48 49 50 46 4ZZ 0.00055 47 4XY 0.00000 0.00160 48 4XZ 0.00000 0.00000 0.00053 49 4YZ 0.00000 0.00000 0.00000 0.00136 50 6 O 1S 0.00000 0.00000 0.00000 0.00000 2.07588 51 2S 0.00000 0.00000 0.00000 0.00000 -0.04183 52 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 3S 0.00001 0.00000 0.00000 0.00000 -0.04088 56 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 3PY 0.00003 0.00000 0.00000 0.00000 0.00000 58 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 59 4XX 0.00000 0.00000 0.00000 0.00000 -0.00060 60 4YY 0.00000 0.00000 0.00000 0.00000 -0.00043 61 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00037 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 C 1S 0.00000 -0.00011 0.00000 0.00000 0.00000 66 2S -0.00015 0.00147 0.00000 0.00000 0.00000 67 2PX -0.00023 0.00019 0.00000 0.00000 -0.00019 68 2PY -0.00022 0.00110 0.00000 0.00000 -0.00032 69 2PZ 0.00000 0.00000 0.00059 0.00072 0.00000 70 3S 0.00006 0.00051 0.00000 0.00000 0.00102 71 3PX -0.00011 -0.00002 0.00000 0.00000 0.00017 72 3PY 0.00003 0.00010 0.00000 0.00000 -0.00014 73 3PZ 0.00000 0.00000 0.00014 0.00061 0.00000 74 4XX -0.00001 -0.00007 0.00000 0.00000 0.00000 75 4YY -0.00002 0.00018 0.00000 0.00000 -0.00006 76 4ZZ 0.00002 -0.00002 0.00000 0.00000 0.00000 77 4XY -0.00004 0.00003 0.00000 0.00000 -0.00007 78 4XZ 0.00000 0.00000 -0.00005 0.00008 0.00000 79 4YZ 0.00000 0.00000 -0.00005 0.00012 0.00000 80 8 H 1S 0.00000 0.00002 0.00005 0.00001 0.00000 81 2S 0.00005 -0.00002 0.00016 -0.00006 0.00004 82 9 H 1S 0.00000 0.00002 0.00005 0.00001 0.00000 83 2S 0.00005 -0.00002 0.00016 -0.00006 0.00004 51 52 53 54 55 51 2S 0.50759 52 2PX 0.00000 0.53281 53 2PY 0.00000 0.00000 0.65703 54 2PZ 0.00000 0.00000 0.00000 0.82962 55 3S 0.45183 0.00000 0.00000 0.00000 0.73384 56 3PX 0.00000 0.13969 0.00000 0.00000 0.00000 57 3PY 0.00000 0.00000 0.21249 0.00000 0.00000 58 3PZ 0.00000 0.00000 0.00000 0.29963 0.00000 59 4XX 0.00181 0.00000 0.00000 0.00000 0.00147 60 4YY -0.00414 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 C 1S 0.00000 -0.00007 -0.00015 0.00000 0.00083 66 2S -0.00013 0.00440 0.01048 0.00000 -0.01333 67 2PX 0.00409 0.00442 0.02030 0.00000 0.00599 68 2PY 0.00672 0.01854 0.02092 0.00000 0.00710 69 2PZ 0.00000 0.00000 0.00000 -0.00021 0.00000 70 3S -0.01577 0.00280 0.00954 0.00000 -0.05854 71 3PX -0.00211 -0.00088 0.00871 0.00000 -0.00593 72 3PY 0.00059 0.00951 0.00121 0.00000 -0.00276 73 3PZ 0.00000 0.00000 0.00000 0.00881 0.00000 74 4XX -0.00005 -0.00037 0.00132 0.00000 -0.00113 75 4YY 0.00168 0.00255 -0.00033 0.00000 0.00553 76 4ZZ -0.00014 -0.00019 -0.00023 0.00000 -0.00142 77 4XY 0.00171 0.00090 0.00407 0.00000 0.00145 78 4XZ 0.00000 0.00000 0.00000 0.00113 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00130 0.00000 80 8 H 1S -0.00004 -0.00008 -0.00004 -0.00013 -0.00168 81 2S -0.00065 -0.00150 -0.00116 -0.00384 -0.00275 82 9 H 1S -0.00004 -0.00008 -0.00004 -0.00013 -0.00168 83 2S -0.00065 -0.00150 -0.00116 -0.00385 -0.00274 56 57 58 59 60 56 3PX 0.14796 57 3PY 0.00000 0.27446 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 C 1S -0.00059 -0.00262 0.00000 -0.00001 -0.00013 66 2S 0.00606 0.02644 0.00000 0.00010 0.00244 67 2PX 0.00026 0.03017 0.00000 -0.00058 0.00348 68 2PY 0.02077 0.01999 0.00000 -0.00014 0.00179 69 2PZ 0.00000 0.00000 -0.00481 0.00000 0.00000 70 3S 0.00151 0.02154 0.00000 0.00034 0.00274 71 3PX -0.00358 0.01427 0.00000 -0.00068 0.00176 72 3PY 0.01285 0.00004 0.00000 -0.00009 0.00041 73 3PZ 0.00000 0.00000 0.02206 0.00000 0.00000 74 4XX -0.00091 0.00272 0.00000 0.00000 0.00023 75 4YY 0.00374 -0.00055 0.00000 -0.00018 -0.00004 76 4ZZ -0.00111 -0.00146 0.00000 0.00004 -0.00006 77 4XY 0.00006 0.00192 0.00000 0.00000 0.00029 78 4XZ 0.00000 0.00000 0.00233 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00244 0.00000 0.00000 80 8 H 1S -0.00161 -0.00062 -0.00325 0.00004 0.00000 81 2S -0.00430 -0.00367 -0.01648 0.00030 -0.00026 82 9 H 1S -0.00162 -0.00062 -0.00326 0.00004 0.00000 83 2S -0.00431 -0.00368 -0.01651 0.00030 -0.00026 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 C 1S 0.00000 -0.00011 0.00000 0.00000 2.05010 66 2S -0.00015 0.00148 0.00000 0.00000 -0.01458 67 2PX -0.00023 0.00020 0.00000 0.00000 0.00000 68 2PY -0.00022 0.00110 0.00000 0.00000 0.00000 69 2PZ 0.00000 0.00000 0.00059 0.00072 0.00000 70 3S 0.00006 0.00051 0.00000 0.00000 -0.02829 71 3PX -0.00011 -0.00002 0.00000 0.00000 0.00000 72 3PY 0.00003 0.00010 0.00000 0.00000 0.00000 73 3PZ 0.00000 0.00000 0.00014 0.00061 0.00000 74 4XX -0.00001 -0.00007 0.00000 0.00000 -0.00131 75 4YY -0.00002 0.00018 0.00000 0.00000 -0.00101 76 4ZZ 0.00002 -0.00002 0.00000 0.00000 -0.00153 77 4XY -0.00004 0.00003 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 -0.00005 0.00009 0.00000 79 4YZ 0.00000 0.00000 -0.00005 0.00012 0.00000 80 8 H 1S 0.00000 0.00002 0.00005 0.00001 -0.00194 81 2S 0.00005 -0.00002 0.00016 -0.00006 -0.00113 82 9 H 1S 0.00000 0.00002 0.00005 0.00001 -0.00194 83 2S 0.00005 -0.00002 0.00016 -0.00006 -0.00113 66 67 68 69 70 66 2S 0.34637 67 2PX 0.00000 0.37402 68 2PY 0.00000 0.00000 0.28527 69 2PZ 0.00000 0.00000 0.00000 0.47072 70 3S 0.21668 0.00000 0.00000 0.00000 0.23706 71 3PX 0.00000 0.07909 0.00000 0.00000 0.00000 72 3PY 0.00000 0.00000 0.04371 0.00000 0.00000 73 3PZ 0.00000 0.00000 0.00000 0.08737 0.00000 74 4XX -0.00163 0.00000 0.00000 0.00000 -0.00091 75 4YY -0.00781 0.00000 0.00000 0.00000 -0.00824 76 4ZZ 0.00250 0.00000 0.00000 0.00000 0.00475 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 0.03429 0.02628 0.00000 0.07483 0.04250 81 2S 0.01730 0.01396 0.00000 0.04587 0.02557 82 9 H 1S 0.03428 0.02621 0.00000 0.07490 0.04251 83 2S 0.01729 0.01392 0.00000 0.04592 0.02559 71 72 73 74 75 71 3PX 0.05598 72 3PY 0.00000 0.02864 73 3PZ 0.00000 0.00000 0.06527 74 4XX 0.00000 0.00000 0.00000 0.00132 75 4YY 0.00000 0.00000 0.00000 -0.00016 0.00323 76 4ZZ 0.00000 0.00000 0.00000 -0.00003 -0.00059 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 0.01512 0.00000 0.02897 -0.00036 -0.00139 81 2S 0.01201 0.00000 0.01909 -0.00037 -0.00258 82 9 H 1S 0.01508 0.00000 0.02901 -0.00036 -0.00139 83 2S 0.01199 0.00000 0.01912 -0.00038 -0.00258 76 77 78 79 80 76 4ZZ 0.00192 77 4XY 0.00000 0.00330 78 4XZ 0.00000 0.00000 0.00307 79 4YZ 0.00000 0.00000 0.00000 0.00135 80 8 H 1S 0.00352 0.00000 0.00457 0.00000 0.22293 81 2S 0.00274 0.00000 0.00127 0.00000 0.11369 82 9 H 1S 0.00353 0.00000 0.00456 0.00000 -0.00057 83 2S 0.00275 0.00000 0.00127 0.00000 -0.01039 81 82 83 81 2S 0.16756 82 9 H 1S -0.01039 0.22294 83 2S -0.03970 0.11371 0.16763 Gross orbital populations: 1 1 1 C 1S 1.99165 2 2S 0.70983 3 2PX 0.61233 4 2PY 0.76878 5 2PZ 0.64385 6 3S 0.45722 7 3PX 0.11475 8 3PY 0.15767 9 3PZ 0.44773 10 4XX 0.01078 11 4YY 0.01113 12 4ZZ -0.02645 13 4XY 0.01999 14 4XZ 0.00853 15 4YZ 0.00868 16 2 H 1S 0.53010 17 2S 0.30448 18 3 C 1S 1.99165 19 2S 0.70983 20 2PX 0.61203 21 2PY 0.76907 22 2PZ 0.64386 23 3S 0.45723 24 3PX 0.11463 25 3PY 0.15783 26 3PZ 0.44773 27 4XX 0.01076 28 4YY 0.01118 29 4ZZ -0.02645 30 4XY 0.01996 31 4XZ 0.00855 32 4YZ 0.00866 33 4 H 1S 0.53010 34 2S 0.30449 35 5 O 1S 1.99242 36 2S 0.90336 37 2PX 0.80773 38 2PY 0.95090 39 2PZ 1.13704 40 3S 1.00782 41 3PX 0.40746 42 3PY 0.56886 43 3PZ 0.70012 44 4XX 0.01066 45 4YY -0.00018 46 4ZZ -0.01525 47 4XY 0.01064 48 4XZ 0.00434 49 4YZ 0.00337 50 6 O 1S 1.99242 51 2S 0.90337 52 2PX 0.80749 53 2PY 0.95107 54 2PZ 1.13703 55 3S 1.00788 56 3PX 0.40727 57 3PY 0.56913 58 3PZ 0.70013 59 4XX 0.01067 60 4YY -0.00021 61 4ZZ -0.01525 62 4XY 0.01067 63 4XZ 0.00433 64 4YZ 0.00338 65 7 C 1S 1.99198 66 2S 0.71443 67 2PX 0.64994 68 2PY 0.51489 69 2PZ 0.79099 70 3S 0.47693 71 3PX 0.17821 72 3PY 0.10647 73 3PZ 0.30080 74 4XX 0.00114 75 4YY 0.00066 76 4ZZ 0.01120 77 4XY 0.02359 78 4XZ 0.02150 79 4YZ 0.00914 80 8 H 1S 0.53829 81 2S 0.30533 82 9 H 1S 0.53829 83 2S 0.30537 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.821706 0.373799 0.621758 -0.039753 -0.041499 0.246117 2 H 0.373799 0.528667 -0.039750 0.000582 0.002623 -0.037274 3 C 0.621758 -0.039750 4.821745 0.373791 0.246157 -0.041509 4 H -0.039753 0.000582 0.373791 0.528699 -0.037281 0.002624 5 O -0.041499 0.002623 0.246157 -0.037281 8.188036 -0.039023 6 O 0.246117 -0.037274 -0.041509 0.002624 -0.039023 8.188083 7 C -0.055698 0.006284 -0.055708 0.006287 0.253389 0.253390 8 H 0.005029 -0.000175 0.005009 -0.000177 -0.041526 -0.041489 9 H 0.005013 -0.000177 0.005036 -0.000176 -0.041563 -0.041549 7 8 9 1 C -0.055698 0.005029 0.005013 2 H 0.006284 -0.000175 -0.000177 3 C -0.055708 0.005009 0.005036 4 H 0.006287 -0.000177 -0.000176 5 O 0.253389 -0.041526 -0.041563 6 O 0.253390 -0.041489 -0.041549 7 C 4.663632 0.360140 0.360149 8 H 0.360140 0.617863 -0.061056 9 H 0.360149 -0.061056 0.617979 Mulliken charges: 1 1 C 0.063527 2 H 0.165422 3 C 0.063472 4 H 0.165402 5 O -0.489313 6 O -0.489370 7 C 0.208135 8 H 0.156382 9 H 0.156343 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.228949 3 C 0.228874 5 O -0.489313 6 O -0.489370 7 C 0.520859 Electronic spatial extent (au): = 302.7934 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4486 Y= 0.0008 Z= 0.0000 Tot= 0.4486 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.0961 YY= -30.8900 ZZ= -29.3175 XY= 0.0064 XZ= -0.0002 YZ= 0.0010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.6718 YY= -3.1221 ZZ= -1.5497 XY= 0.0064 XZ= -0.0002 YZ= 0.0010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.4826 YYY= 0.0203 ZZZ= -0.0012 XYY= 6.8278 XXY= -0.0160 XXZ= -0.0036 XZZ= -3.9311 YZZ= -0.0033 YYZ= -0.0005 XYZ= 0.0027 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -171.4466 YYYY= -158.6682 ZZZZ= -33.6668 XXXY= -0.0258 XXXZ= 0.0040 YYYX= 0.0193 YYYZ= 0.0036 ZZZX= -0.0010 ZZZY= 0.0008 XXYY= -47.7114 XXZZ= -36.5035 YYZZ= -32.9613 XXYZ= 0.0041 YYXZ= -0.0017 ZZXY= -0.0022 N-N= 1.753528571851D+02 E-N=-9.757091694390D+02 KE= 2.646215558598D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.173560 29.027867 2 O -19.173551 29.027850 3 O -10.295733 15.889698 4 O -10.236913 15.875305 5 O -10.236110 15.888015 6 O -1.090696 2.291484 7 O -1.001294 2.777843 8 O -0.765140 1.739744 9 O -0.646061 1.928315 10 O -0.612115 1.724541 11 O -0.533856 1.301975 12 O -0.501529 1.205689 13 O -0.446873 1.660575 14 O -0.436429 1.806142 15 O -0.388994 2.026308 16 O -0.355647 1.397823 17 O -0.349196 2.521999 18 O -0.340694 2.228596 19 O -0.192007 1.991009 20 V 0.037696 1.664131 21 V 0.102871 1.948667 22 V 0.114108 1.026612 23 V 0.121133 1.633737 24 V 0.146569 1.771590 25 V 0.157940 1.346791 26 V 0.166511 1.065781 27 V 0.179425 2.420231 28 V 0.324516 1.871640 29 V 0.383137 2.390251 30 V 0.480177 1.824794 31 V 0.515413 2.420155 32 V 0.522985 1.950861 33 V 0.536058 2.561590 34 V 0.583699 1.889943 35 V 0.596466 2.522016 36 V 0.622791 2.149718 37 V 0.682948 2.094014 38 V 0.734317 2.126189 39 V 0.813503 2.615485 40 V 0.819939 2.622232 41 V 0.836183 2.754685 42 V 0.874108 2.484760 43 V 0.897424 2.612907 44 V 0.969579 3.534564 45 V 0.990038 2.259283 46 V 1.026888 2.788859 47 V 1.051180 2.595589 48 V 1.069365 3.151608 49 V 1.145113 2.830712 50 V 1.201947 2.595158 51 V 1.361446 3.181186 52 V 1.393013 2.542751 53 V 1.411384 2.499978 54 V 1.450895 2.692153 55 V 1.533259 2.855025 56 V 1.578780 2.692798 57 V 1.673586 2.901706 58 V 1.714388 2.723557 59 V 1.869084 3.334468 60 V 1.906010 3.536438 61 V 1.909524 3.937216 62 V 1.939094 3.434877 63 V 1.993766 3.354783 64 V 2.036485 3.788394 65 V 2.178019 3.729031 66 V 2.178338 3.845401 67 V 2.187223 3.416248 68 V 2.214959 3.410196 69 V 2.345432 3.592775 70 V 2.383975 3.668253 71 V 2.521908 3.762727 72 V 2.528533 4.278510 73 V 2.677416 4.351762 74 V 2.706294 4.250255 75 V 2.732030 4.860465 76 V 2.824404 4.584778 77 V 2.876087 4.581089 78 V 3.087011 4.786182 79 V 3.916102 10.587267 80 V 3.976198 10.872478 81 V 4.134965 10.245232 82 V 4.296493 10.180230 83 V 4.349710 9.998943 Total kinetic energy from orbitals= 2.646215558598D+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 -0.019852406 0.017536625 -0.000059692 2 1 0.009936241 -0.000473145 0.000022780 3 6 -0.019747877 -0.017535054 0.000034848 4 1 0.009930250 0.000488984 -0.000008257 5 8 -0.002068385 -0.012452896 -0.000008824 6 8 -0.002179984 0.012486469 -0.000019487 7 6 0.034845972 0.000009702 0.000056837 8 1 -0.005418649 -0.000045380 0.005756134 9 1 -0.005445162 -0.000015306 -0.005774339 ------------------------------------------------------------------- Cartesian Forces: Max 0.034845972 RMS 0.010982592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020210263 RMS 0.006511301 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 0.02412 0.02644 0.07759 Eigenvalues --- 0.10080 0.11297 0.11670 0.16000 0.16000 Eigenvalues --- 0.22530 0.23577 0.33936 0.33939 0.35175 Eigenvalues --- 0.36255 0.37435 0.37437 0.42852 0.44622 Eigenvalues --- 0.53564 RFO step: Lambda=-5.42799360D-03 EMin= 1.06261239D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02515103 RMS(Int)= 0.00068561 Iteration 2 RMS(Cart)= 0.00064519 RMS(Int)= 0.00023841 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00023841 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01893 0.00717 0.00000 0.01887 0.01887 2.03780 R2 2.54228 -0.02021 0.00000 -0.03588 -0.03606 2.50621 R3 2.65141 -0.01034 0.00000 -0.02272 -0.02278 2.62863 R4 2.01895 0.00716 0.00000 0.01886 0.01886 2.03781 R5 2.65140 -0.01035 0.00000 -0.02274 -0.02281 2.62859 R6 2.75618 -0.01459 0.00000 -0.03852 -0.03838 2.71781 R7 2.75658 -0.01470 0.00000 -0.03885 -0.03870 2.71787 R8 2.07433 -0.00204 0.00000 -0.00592 -0.00592 2.06841 R9 2.07438 -0.00205 0.00000 -0.00594 -0.00594 2.06844 A1 2.38557 -0.00817 0.00000 -0.04590 -0.04584 2.33973 A2 1.96734 0.00575 0.00000 0.03827 0.03834 2.00568 A3 1.93028 0.00242 0.00000 0.00763 0.00750 1.93778 A4 2.38547 -0.00814 0.00000 -0.04578 -0.04572 2.33975 A5 1.93042 0.00236 0.00000 0.00740 0.00727 1.93769 A6 1.96729 0.00578 0.00000 0.03838 0.03845 2.00574 A7 1.85539 -0.00474 0.00000 -0.02178 -0.02153 1.83386 A8 1.85536 -0.00475 0.00000 -0.02183 -0.02159 1.83377 A9 1.85332 0.00472 0.00000 0.02858 0.02835 1.88167 A10 1.89216 0.00101 0.00000 0.01401 0.01345 1.90560 A11 1.89211 0.00102 0.00000 0.01412 0.01354 1.90565 A12 1.89257 0.00094 0.00000 0.01343 0.01285 1.90542 A13 1.89210 0.00100 0.00000 0.01396 0.01338 1.90548 A14 2.03356 -0.00758 0.00000 -0.07512 -0.07510 1.95846 D1 -0.00182 0.00002 0.00000 0.00064 0.00063 -0.00119 D2 3.14043 0.00001 0.00000 0.00043 0.00042 3.14085 D3 3.14127 0.00000 0.00000 -0.00005 -0.00005 3.14122 D4 0.00034 -0.00001 0.00000 -0.00027 -0.00027 0.00007 D5 -3.14096 0.00000 0.00000 -0.00032 -0.00035 -3.14131 D6 -0.00049 0.00000 0.00000 0.00012 0.00013 -0.00036 D7 -0.00005 0.00001 0.00000 0.00030 0.00030 0.00025 D8 -3.14115 0.00001 0.00000 0.00017 0.00016 -3.14099 D9 -0.00025 -0.00002 0.00000 -0.00022 -0.00022 -0.00047 D10 -2.03078 -0.00404 0.00000 -0.03739 -0.03773 -2.06851 D11 2.02972 0.00407 0.00000 0.03761 0.03795 2.06767 D12 0.00044 0.00001 0.00000 0.00006 0.00007 0.00050 D13 2.03069 0.00408 0.00000 0.03764 0.03798 2.06867 D14 -2.02953 -0.00409 0.00000 -0.03787 -0.03821 -2.06774 Item Value Threshold Converged? Maximum Force 0.020210 0.000450 NO RMS Force 0.006511 0.000300 NO Maximum Displacement 0.069905 0.001800 NO RMS Displacement 0.025504 0.001200 NO Predicted change in Energy=-2.796212D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.986445 -0.662112 0.000002 2 1 0 1.762106 -1.411251 -0.000494 3 6 0 0.985219 0.664119 -0.000035 4 1 0 1.759478 1.414711 0.000345 5 8 0 -0.313654 1.161897 -0.000150 6 8 0 -0.311483 -1.162410 -0.000174 7 6 0 -1.159842 -0.001025 0.000169 8 1 0 -1.770541 -0.001697 -0.908178 9 1 0 -1.769931 -0.001712 0.908946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078360 0.000000 3 C 1.326231 2.216013 0.000000 4 H 2.216026 2.825963 1.078363 0.000000 5 O 2.239925 3.306035 1.390990 2.088490 0.000000 6 O 1.391013 2.088467 2.240009 3.306120 2.324307 7 C 2.245793 3.244460 2.245819 3.244494 1.438201 8 H 2.976896 3.910285 2.976952 3.910583 2.073882 9 H 2.976561 3.910136 2.976647 3.910056 2.073929 6 7 8 9 6 O 0.000000 7 C 1.438237 0.000000 8 H 2.073782 1.094554 0.000000 9 H 2.073834 1.094571 1.817124 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 0.989529 -0.663412 0.000033 2 1 0 1.764242 -1.413532 -0.000464 3 6 0 0.989980 0.662819 -0.000005 4 1 0 1.765188 1.412431 0.000376 5 8 0 -0.308262 1.162239 -0.000119 6 8 0 -0.309031 -1.162068 -0.000144 7 6 0 -1.155920 0.000388 0.000199 8 1 0 -1.766619 0.000489 -0.908147 9 1 0 -1.766009 0.000474 0.908977 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8941302 8.5013366 4.4747226 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 177.0028198359 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000012 -0.000018 0.000647 Ang= -0.07 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=7023057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -267.109879313 A.U. after 11 cycles NFock= 11 Conv=0.66D-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 -0.002476069 -0.006112361 -0.000027309 2 1 0.002049798 0.002203740 0.000019323 3 6 -0.002494867 0.006075698 0.000019930 4 1 0.002048889 -0.002200446 -0.000013540 5 8 -0.000652879 -0.005541808 0.000009738 6 8 -0.000623783 0.005575456 -0.000000480 7 6 0.008616332 -0.000021079 -0.000012766 8 1 -0.003237549 0.000010954 -0.000230421 9 1 -0.003229872 0.000009846 0.000235526 ------------------------------------------------------------------- Cartesian Forces: Max 0.008616332 RMS 0.003118685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003662624 RMS 0.001559750 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=-2.80D-03 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 1.65D-01 DXNew= 5.0454D-01 4.9468D-01 Trust test= 1.16D+00 RLast= 1.65D-01 DXMaxT set to 4.95D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01058 0.02037 0.02377 0.02622 0.07372 Eigenvalues --- 0.08612 0.11610 0.11964 0.14014 0.16000 Eigenvalues --- 0.22521 0.24635 0.33195 0.33938 0.34730 Eigenvalues --- 0.36276 0.37436 0.38000 0.42834 0.44590 Eigenvalues --- 0.56871 RFO step: Lambda=-3.99676176D-04 EMin= 1.05750096D-02 Quartic linear search produced a step of 0.22217. Iteration 1 RMS(Cart)= 0.01317290 RMS(Int)= 0.00016300 Iteration 2 RMS(Cart)= 0.00014668 RMS(Int)= 0.00006647 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006647 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03780 -0.00006 0.00419 -0.00316 0.00104 2.03884 R2 2.50621 0.00115 -0.00801 0.00880 0.00074 2.50696 R3 2.62863 -0.00140 -0.00506 0.00008 -0.00500 2.62363 R4 2.03781 -0.00006 0.00419 -0.00317 0.00102 2.03883 R5 2.62859 -0.00138 -0.00507 0.00015 -0.00493 2.62366 R6 2.71781 -0.00292 -0.00853 -0.00441 -0.01290 2.70491 R7 2.71787 -0.00291 -0.00860 -0.00433 -0.01289 2.70499 R8 2.06841 0.00200 -0.00131 0.00812 0.00681 2.07521 R9 2.06844 0.00200 -0.00132 0.00812 0.00680 2.07524 A1 2.33973 -0.00247 -0.01018 -0.01342 -0.02358 2.31614 A2 2.00568 0.00366 0.00852 0.01919 0.02773 2.03340 A3 1.93778 -0.00119 0.00167 -0.00578 -0.00414 1.93364 A4 2.33975 -0.00248 -0.01016 -0.01349 -0.02363 2.31612 A5 1.93769 -0.00117 0.00162 -0.00559 -0.00401 1.93368 A6 2.00574 0.00365 0.00854 0.01908 0.02764 2.03338 A7 1.83386 0.00146 -0.00478 0.00936 0.00464 1.83850 A8 1.83377 0.00148 -0.00480 0.00947 0.00475 1.83852 A9 1.88167 -0.00058 0.00630 -0.00746 -0.00124 1.88044 A10 1.90560 0.00079 0.00299 0.00589 0.00873 1.91433 A11 1.90565 0.00078 0.00301 0.00578 0.00863 1.91429 A12 1.90542 0.00081 0.00286 0.00625 0.00895 1.91437 A13 1.90548 0.00080 0.00297 0.00604 0.00886 1.91433 A14 1.95846 -0.00254 -0.01668 -0.01627 -0.03293 1.92553 D1 -0.00119 0.00001 0.00014 0.00042 0.00056 -0.00063 D2 3.14085 0.00001 0.00009 0.00035 0.00044 3.14129 D3 3.14122 0.00000 -0.00001 0.00025 0.00023 3.14145 D4 0.00007 0.00000 -0.00006 0.00018 0.00012 0.00018 D5 -3.14131 0.00000 -0.00008 -0.00026 -0.00035 3.14153 D6 -0.00036 0.00000 0.00003 -0.00014 -0.00011 -0.00047 D7 0.00025 0.00000 0.00007 -0.00014 -0.00007 0.00018 D8 -3.14099 0.00000 0.00004 -0.00018 -0.00016 -3.14115 D9 -0.00047 0.00000 -0.00005 0.00005 0.00000 -0.00046 D10 -2.06851 -0.00107 -0.00838 -0.00643 -0.01492 -2.08343 D11 2.06767 0.00107 0.00843 0.00622 0.01476 2.08243 D12 0.00050 0.00000 0.00001 0.00005 0.00006 0.00057 D13 2.06867 0.00106 0.00844 0.00630 0.01484 2.08350 D14 -2.06774 -0.00105 -0.00849 -0.00596 -0.01455 -2.08230 Item Value Threshold Converged? Maximum Force 0.003663 0.000450 NO RMS Force 0.001560 0.000300 NO Maximum Displacement 0.033898 0.001800 NO RMS Displacement 0.013184 0.001200 NO Predicted change in Energy=-3.266912D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.984928 -0.662344 -0.000047 2 1 0 1.778481 -1.393313 -0.000263 3 6 0 0.983630 0.664279 -0.000041 4 1 0 1.775763 1.396781 0.000248 5 8 0 -0.314815 1.155851 -0.000086 6 8 0 -0.312563 -1.156388 -0.000336 7 6 0 -1.157657 -0.001065 0.000129 8 1 0 -1.785380 -0.001546 -0.900930 9 1 0 -1.784588 -0.001736 0.901756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078908 0.000000 3 C 1.326624 2.205782 0.000000 4 H 2.205769 2.790095 1.078904 0.000000 5 O 2.234986 3.298503 1.388381 2.104415 0.000000 6 O 1.388366 2.104423 2.234937 3.298450 2.312239 7 C 2.242311 3.249502 2.242275 3.249451 1.431376 8 H 2.987114 3.930562 2.987029 3.930544 2.076933 9 H 2.986615 3.930087 2.986611 3.929970 2.076911 6 7 8 9 6 O 0.000000 7 C 1.431417 0.000000 8 H 2.076998 1.098155 0.000000 9 H 2.076981 1.098168 1.802687 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 0.988909 -0.663081 0.000014 2 1 0 1.781940 -1.394618 -0.000202 3 6 0 0.988562 0.663542 0.000020 4 1 0 1.781219 1.395477 0.000308 5 8 0 -0.309531 1.156043 -0.000025 6 8 0 -0.308934 -1.156196 -0.000275 7 6 0 -1.153201 -0.000269 0.000190 8 1 0 -1.780924 -0.000301 -0.900870 9 1 0 -1.780133 -0.000491 0.901817 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8810504 8.5835057 4.4919331 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 177.3283793484 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000031 0.000002 -0.000282 Ang= -0.03 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) = -267.110210676 A.U. after 11 cycles NFock= 11 Conv=0.23D-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 -0.000328173 -0.002716341 -0.000020738 2 1 -0.000242627 0.000459254 0.000006865 3 6 -0.000322756 0.002731742 0.000022710 4 1 -0.000238819 -0.000457279 -0.000006898 5 8 0.000077101 -0.000017129 -0.000008854 6 8 0.000045232 0.000016389 -0.000001288 7 6 0.001531574 -0.000004672 0.000006988 8 1 -0.000258126 -0.000006536 -0.000505214 9 1 -0.000263406 -0.000005428 0.000506429 ------------------------------------------------------------------- Cartesian Forces: Max 0.002731742 RMS 0.000829814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002045190 RMS 0.000446218 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= -3.31D-04 DEPred=-3.27D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 7.40D-02 DXNew= 8.3195D-01 2.2187D-01 Trust test= 1.01D+00 RLast= 7.40D-02 DXMaxT set to 4.95D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01057 0.02035 0.02357 0.02609 0.07286 Eigenvalues --- 0.08696 0.11653 0.12009 0.13512 0.16000 Eigenvalues --- 0.22526 0.25379 0.32234 0.33938 0.34743 Eigenvalues --- 0.36266 0.37436 0.38089 0.42814 0.44213 Eigenvalues --- 0.58427 RFO step: Lambda=-1.78037552D-05 EMin= 1.05662442D-02 Quartic linear search produced a step of 0.04519. Iteration 1 RMS(Cart)= 0.00116924 RMS(Int)= 0.00000179 Iteration 2 RMS(Cart)= 0.00000133 RMS(Int)= 0.00000106 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000106 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03884 -0.00049 0.00005 -0.00124 -0.00120 2.03764 R2 2.50696 0.00205 0.00003 0.00372 0.00375 2.51071 R3 2.62363 -0.00060 -0.00023 -0.00135 -0.00157 2.62206 R4 2.03883 -0.00049 0.00005 -0.00123 -0.00119 2.03765 R5 2.62366 -0.00061 -0.00022 -0.00138 -0.00161 2.62205 R6 2.70491 -0.00012 -0.00058 -0.00059 -0.00117 2.70374 R7 2.70499 -0.00015 -0.00058 -0.00067 -0.00125 2.70373 R8 2.07521 0.00056 0.00031 0.00153 0.00184 2.07705 R9 2.07524 0.00057 0.00031 0.00154 0.00185 2.07709 A1 2.31614 -0.00013 -0.00107 -0.00105 -0.00212 2.31402 A2 2.03340 0.00022 0.00125 0.00073 0.00198 2.03538 A3 1.93364 -0.00009 -0.00019 0.00033 0.00014 1.93378 A4 2.31612 -0.00012 -0.00107 -0.00101 -0.00208 2.31405 A5 1.93368 -0.00011 -0.00018 0.00024 0.00006 1.93374 A6 2.03338 0.00023 0.00125 0.00077 0.00202 2.03540 A7 1.83850 -0.00031 0.00021 -0.00188 -0.00167 1.83683 A8 1.83852 -0.00032 0.00021 -0.00192 -0.00171 1.83681 A9 1.88044 0.00083 -0.00006 0.00324 0.00318 1.88362 A10 1.91433 -0.00022 0.00039 -0.00088 -0.00049 1.91384 A11 1.91429 -0.00022 0.00039 -0.00083 -0.00044 1.91384 A12 1.91437 -0.00024 0.00040 -0.00099 -0.00059 1.91378 A13 1.91433 -0.00023 0.00040 -0.00091 -0.00051 1.91382 A14 1.92553 0.00009 -0.00149 0.00044 -0.00105 1.92448 D1 -0.00063 0.00001 0.00003 0.00031 0.00033 -0.00030 D2 3.14129 0.00000 0.00002 0.00001 0.00003 3.14132 D3 3.14145 0.00000 0.00001 0.00005 0.00006 3.14152 D4 0.00018 -0.00001 0.00001 -0.00024 -0.00024 -0.00005 D5 3.14153 0.00000 -0.00002 -0.00008 -0.00009 3.14143 D6 -0.00047 0.00000 0.00000 0.00013 0.00012 -0.00034 D7 0.00018 0.00001 0.00000 0.00025 0.00024 0.00042 D8 -3.14115 0.00000 -0.00001 0.00000 0.00000 -3.14115 D9 -0.00046 0.00000 0.00000 -0.00016 -0.00016 -0.00062 D10 -2.08343 -0.00009 -0.00067 -0.00037 -0.00105 -2.08448 D11 2.08243 0.00009 0.00067 0.00018 0.00085 2.08328 D12 0.00057 0.00000 0.00000 0.00003 0.00003 0.00060 D13 2.08350 0.00009 0.00067 0.00031 0.00098 2.08449 D14 -2.08230 -0.00010 -0.00066 -0.00036 -0.00102 -2.08332 Item Value Threshold Converged? Maximum Force 0.002045 0.000450 NO RMS Force 0.000446 0.000300 NO Maximum Displacement 0.003478 0.001800 NO RMS Displacement 0.001169 0.001200 YES Predicted change in Energy=-9.531137D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.983693 -0.663319 -0.000114 2 1 0 1.778301 -1.392205 -0.000263 3 6 0 0.982443 0.665291 0.000031 4 1 0 1.775661 1.395691 0.000278 5 8 0 -0.315162 1.156682 -0.000159 6 8 0 -0.312967 -1.157200 -0.000345 7 6 0 -1.155817 -0.001059 0.000141 8 1 0 -1.784574 -0.001621 -0.901383 9 1 0 -1.783778 -0.001741 0.902245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078275 0.000000 3 C 1.328611 2.206055 0.000000 4 H 2.206067 2.787897 1.078276 0.000000 5 O 2.235940 3.298395 1.387532 2.104440 0.000000 6 O 1.387533 2.104431 2.235970 3.298427 2.313882 7 C 2.239663 3.247204 2.239682 3.247225 1.430756 8 H 2.985537 3.929353 2.985582 3.929472 2.076786 9 H 2.985102 3.928907 2.985113 3.928863 2.076802 6 7 8 9 6 O 0.000000 7 C 1.430754 0.000000 8 H 2.076742 1.099128 0.000000 9 H 2.076785 1.099148 1.803628 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 0.987655 -0.664414 -0.000040 2 1 0 1.781482 -1.394149 -0.000189 3 6 0 0.987825 0.664197 0.000105 4 1 0 1.781824 1.393748 0.000352 5 8 0 -0.309254 1.156974 -0.000085 6 8 0 -0.309533 -1.156908 -0.000271 7 6 0 -1.151146 0.000134 0.000215 8 1 0 -1.779903 0.000243 -0.901309 9 1 0 -1.779107 0.000123 0.902319 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8976228 8.5707000 4.4927893 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 177.3466995102 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000002 0.000181 Ang= 0.02 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) = -267.110218561 A.U. after 9 cycles NFock= 9 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 0.000107901 -0.000014967 -0.000000635 2 1 0.000018927 0.000047031 0.000005244 3 6 0.000097828 0.000005667 0.000002597 4 1 0.000017947 -0.000048090 -0.000004982 5 8 0.000175423 -0.000159308 0.000003279 6 8 0.000187159 0.000166701 -0.000004237 7 6 -0.000711645 -0.000004280 -0.000004279 8 1 0.000051858 0.000005481 -0.000030841 9 1 0.000054603 0.000001764 0.000033854 ------------------------------------------------------------------- Cartesian Forces: Max 0.000711645 RMS 0.000156348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000374085 RMS 0.000104545 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= -7.88D-06 DEPred=-9.53D-06 R= 8.27D-01 TightC=F SS= 1.41D+00 RLast= 8.41D-03 DXNew= 8.3195D-01 2.5218D-02 Trust test= 8.27D-01 RLast= 8.41D-03 DXMaxT set to 4.95D-01 ITU= 1 1 1 0 Eigenvalues --- 0.01056 0.02036 0.02356 0.02607 0.07265 Eigenvalues --- 0.09044 0.11677 0.12033 0.12645 0.16000 Eigenvalues --- 0.22527 0.28327 0.33672 0.33938 0.35240 Eigenvalues --- 0.36272 0.37436 0.37633 0.42816 0.45221 Eigenvalues --- 0.57578 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-7.13780603D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.85366 0.14634 Iteration 1 RMS(Cart)= 0.00036847 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03764 -0.00002 0.00018 -0.00024 -0.00006 2.03758 R2 2.51071 -0.00015 -0.00055 0.00037 -0.00018 2.51053 R3 2.62206 0.00007 0.00023 -0.00017 0.00006 2.62212 R4 2.03765 -0.00002 0.00017 -0.00024 -0.00007 2.03758 R5 2.62205 0.00008 0.00023 -0.00017 0.00007 2.62212 R6 2.70374 0.00013 0.00017 0.00017 0.00034 2.70408 R7 2.70373 0.00014 0.00018 0.00017 0.00036 2.70409 R8 2.07705 0.00000 -0.00027 0.00027 0.00000 2.07705 R9 2.07709 0.00000 -0.00027 0.00027 0.00000 2.07709 A1 2.31402 -0.00002 0.00031 -0.00038 -0.00007 2.31395 A2 2.03538 0.00008 -0.00029 0.00062 0.00033 2.03571 A3 1.93378 -0.00006 -0.00002 -0.00024 -0.00026 1.93352 A4 2.31405 -0.00002 0.00030 -0.00040 -0.00009 2.31395 A5 1.93374 -0.00005 -0.00001 -0.00021 -0.00022 1.93352 A6 2.03540 0.00007 -0.00030 0.00061 0.00031 2.03571 A7 1.83683 0.00024 0.00024 0.00057 0.00081 1.83765 A8 1.83681 0.00025 0.00025 0.00058 0.00083 1.83765 A9 1.88362 -0.00037 -0.00047 -0.00070 -0.00117 1.88245 A10 1.91384 0.00007 0.00007 -0.00002 0.00005 1.91389 A11 1.91384 0.00008 0.00006 -0.00002 0.00005 1.91389 A12 1.91378 0.00008 0.00009 0.00003 0.00011 1.91389 A13 1.91382 0.00008 0.00008 -0.00001 0.00006 1.91388 A14 1.92448 0.00006 0.00015 0.00070 0.00085 1.92533 D1 -0.00030 0.00000 -0.00005 0.00014 0.00009 -0.00020 D2 3.14132 0.00000 0.00000 0.00010 0.00010 3.14142 D3 3.14152 0.00000 -0.00001 0.00013 0.00012 -3.14155 D4 -0.00005 0.00000 0.00003 0.00009 0.00012 0.00007 D5 3.14143 0.00000 0.00001 -0.00013 -0.00011 3.14132 D6 -0.00034 0.00000 -0.00002 -0.00011 -0.00013 -0.00048 D7 0.00042 0.00000 -0.00004 -0.00002 -0.00006 0.00037 D8 -3.14115 0.00000 0.00000 -0.00005 -0.00005 -3.14120 D9 -0.00062 0.00000 0.00002 -0.00005 -0.00003 -0.00065 D10 -2.08448 0.00008 0.00015 0.00035 0.00050 -2.08397 D11 2.08328 -0.00008 -0.00012 -0.00049 -0.00061 2.08266 D12 0.00060 0.00000 0.00000 0.00010 0.00009 0.00069 D13 2.08449 -0.00008 -0.00014 -0.00033 -0.00048 2.08401 D14 -2.08332 0.00009 0.00015 0.00054 0.00069 -2.08263 Item Value Threshold Converged? Maximum Force 0.000374 0.000450 YES RMS Force 0.000105 0.000300 YES Maximum Displacement 0.001291 0.001800 YES RMS Displacement 0.000368 0.001200 YES Predicted change in Energy=-6.582104D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0783 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3286 -DE/DX = -0.0001 ! ! R3 R(1,6) 1.3875 -DE/DX = 0.0001 ! ! R4 R(3,4) 1.0783 -DE/DX = 0.0 ! ! R5 R(3,5) 1.3875 -DE/DX = 0.0001 ! ! R6 R(5,7) 1.4308 -DE/DX = 0.0001 ! ! R7 R(6,7) 1.4308 -DE/DX = 0.0001 ! ! R8 R(7,8) 1.0991 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0991 -DE/DX = 0.0 ! ! A1 A(2,1,3) 132.5838 -DE/DX = 0.0 ! ! A2 A(2,1,6) 116.6189 -DE/DX = 0.0001 ! ! A3 A(3,1,6) 110.7973 -DE/DX = -0.0001 ! ! A4 A(1,3,4) 132.5851 -DE/DX = 0.0 ! ! A5 A(1,3,5) 110.7951 -DE/DX = -0.0001 ! ! A6 A(4,3,5) 116.6198 -DE/DX = 0.0001 ! ! A7 A(3,5,7) 105.2428 -DE/DX = 0.0002 ! ! A8 A(1,6,7) 105.2416 -DE/DX = 0.0002 ! ! A9 A(5,7,6) 107.9232 -DE/DX = -0.0004 ! ! A10 A(5,7,8) 109.655 -DE/DX = 0.0001 ! ! A11 A(5,7,9) 109.6551 -DE/DX = 0.0001 ! ! A12 A(6,7,8) 109.6516 -DE/DX = 0.0001 ! ! A13 A(6,7,9) 109.6538 -DE/DX = 0.0001 ! ! A14 A(8,7,9) 110.2645 -DE/DX = 0.0001 ! ! D1 D(2,1,3,4) -0.0171 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 179.9843 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) -180.0043 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) -0.0029 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) 179.9908 -DE/DX = 0.0 ! ! D6 D(3,1,6,7) -0.0197 -DE/DX = 0.0 ! ! D7 D(1,3,5,7) 0.0243 -DE/DX = 0.0 ! ! D8 D(4,3,5,7) -179.9746 -DE/DX = 0.0 ! ! D9 D(3,5,7,6) -0.0358 -DE/DX = 0.0 ! ! D10 D(3,5,7,8) -119.4317 -DE/DX = 0.0001 ! ! D11 D(3,5,7,9) 119.3629 -DE/DX = -0.0001 ! ! D12 D(1,6,7,5) 0.0341 -DE/DX = 0.0 ! ! D13 D(1,6,7,8) 119.4323 -DE/DX = -0.0001 ! ! D14 D(1,6,7,9) -119.3654 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.983693 -0.663319 -0.000114 2 1 0 1.778301 -1.392205 -0.000263 3 6 0 0.982443 0.665291 0.000031 4 1 0 1.775661 1.395691 0.000278 5 8 0 -0.315162 1.156682 -0.000159 6 8 0 -0.312967 -1.157200 -0.000345 7 6 0 -1.155817 -0.001059 0.000141 8 1 0 -1.784574 -0.001621 -0.901383 9 1 0 -1.783778 -0.001741 0.902245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078275 0.000000 3 C 1.328611 2.206055 0.000000 4 H 2.206067 2.787897 1.078276 0.000000 5 O 2.235940 3.298395 1.387532 2.104440 0.000000 6 O 1.387533 2.104431 2.235970 3.298427 2.313882 7 C 2.239663 3.247204 2.239682 3.247225 1.430756 8 H 2.985537 3.929353 2.985582 3.929472 2.076786 9 H 2.985102 3.928907 2.985113 3.928863 2.076802 6 7 8 9 6 O 0.000000 7 C 1.430754 0.000000 8 H 2.076742 1.099128 0.000000 9 H 2.076785 1.099148 1.803628 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 0.987655 -0.664414 -0.000040 2 1 0 1.781482 -1.394149 -0.000189 3 6 0 0.987825 0.664197 0.000105 4 1 0 1.781824 1.393748 0.000352 5 8 0 -0.309254 1.156974 -0.000085 6 8 0 -0.309533 -1.156908 -0.000271 7 6 0 -1.151146 0.000134 0.000215 8 1 0 -1.779903 0.000243 -0.901309 9 1 0 -1.779107 0.000123 0.902319 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8976228 8.5707000 4.4927893 ********************************************************************** 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 -- -19.17673 -19.17672 -10.29318 -10.23437 -10.23346 Alpha occ. eigenvalues -- -1.10763 -1.01374 -0.77024 -0.64968 -0.61470 Alpha occ. eigenvalues -- -0.53874 -0.50186 -0.45166 -0.44338 -0.38921 Alpha occ. eigenvalues -- -0.35748 -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 0.52616 0.54661 0.58590 Alpha virt. eigenvalues -- 0.60587 0.62259 0.67071 0.73051 0.81340 Alpha virt. eigenvalues -- 0.81347 0.82908 0.86855 0.89962 0.97004 Alpha virt. eigenvalues -- 1.00043 1.03208 1.05835 1.06479 1.13706 Alpha virt. eigenvalues -- 1.21243 1.34426 1.38942 1.40198 1.45633 Alpha virt. eigenvalues -- 1.51159 1.57588 1.69490 1.70469 1.89268 Alpha virt. eigenvalues -- 1.90805 1.93534 1.97312 1.98176 2.04103 Alpha virt. eigenvalues -- 2.18563 2.20268 2.21278 2.21968 2.36803 Alpha virt. eigenvalues -- 2.42630 2.54795 2.55006 2.67393 2.73093 Alpha virt. eigenvalues -- 2.73604 2.85795 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 -- -19.17673 -19.17672 -10.29318 -10.23437 -10.23346 1 1 C 1S 0.00001 -0.00001 -0.00009 0.70153 0.70242 2 2S 0.00019 0.00021 -0.00033 0.03423 0.03499 3 2PX -0.00032 -0.00017 -0.00005 -0.00077 -0.00079 4 2PY -0.00009 -0.00013 -0.00016 -0.00045 0.00009 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00189 -0.00106 0.00051 -0.00462 -0.01152 7 3PX 0.00169 0.00030 -0.00113 0.00008 -0.00015 8 3PY 0.00017 0.00052 0.00081 0.00019 -0.00287 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00012 0.00003 0.00018 -0.00652 -0.00616 11 4YY 0.00014 -0.00004 -0.00001 -0.00659 -0.00628 12 4ZZ 0.00003 -0.00002 -0.00013 -0.00698 -0.00681 13 4XY 0.00005 0.00010 -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 H 1S 0.00000 0.00012 0.00008 -0.00042 -0.00031 17 2S -0.00028 0.00015 0.00067 0.00120 0.00119 18 3 C 1S -0.00001 -0.00001 -0.00009 0.70208 -0.70187 19 2S -0.00016 0.00024 -0.00033 0.03425 -0.03496 20 2PX 0.00029 -0.00022 -0.00005 -0.00077 0.00079 21 2PY -0.00007 0.00014 0.00016 0.00045 0.00009 22 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 3S 0.00171 -0.00134 0.00051 -0.00463 0.01151 24 3PX -0.00162 0.00057 -0.00113 0.00008 0.00015 25 3PY 0.00009 -0.00054 -0.00081 -0.00019 -0.00287 26 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 4XX -0.00012 0.00005 0.00018 -0.00652 0.00616 28 4YY -0.00015 -0.00001 -0.00001 -0.00660 0.00627 29 4ZZ -0.00004 -0.00002 -0.00013 -0.00699 0.00680 30 4XY 0.00003 -0.00011 0.00002 -0.00002 -0.00003 31 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 4 H 1S 0.00002 0.00012 0.00008 -0.00043 0.00031 34 2S 0.00030 0.00010 0.00067 0.00120 -0.00119 35 5 O 1S -0.64465 0.75494 -0.00006 0.00005 0.00005 36 2S -0.01669 0.01966 0.00004 0.00046 -0.00009 37 2PX -0.00020 0.00021 0.00010 -0.00004 0.00002 38 2PY 0.00060 -0.00067 -0.00001 -0.00007 -0.00003 39 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 3S -0.00867 0.00965 0.00105 -0.00194 -0.00059 41 3PX -0.00024 0.00015 -0.00057 -0.00030 0.00082 42 3PY 0.00022 -0.00035 0.00053 0.00107 -0.00015 43 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XX 0.00533 -0.00623 -0.00021 -0.00018 0.00054 45 4YY 0.00532 -0.00628 -0.00053 0.00014 0.00014 46 4ZZ 0.00531 -0.00615 0.00013 0.00045 -0.00019 47 4XY 0.00002 -0.00001 -0.00025 0.00011 -0.00030 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 6 O 1S 0.75493 0.64466 -0.00006 0.00005 -0.00005 51 2S 0.01956 0.01680 0.00004 0.00046 0.00009 52 2PX 0.00023 0.00017 0.00010 -0.00004 -0.00002 53 2PY 0.00070 0.00057 0.00001 0.00007 -0.00003 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 3S 0.01007 0.00818 0.00105 -0.00194 0.00059 56 3PX 0.00026 0.00011 -0.00057 -0.00030 -0.00082 57 3PY 0.00027 0.00031 -0.00053 -0.00107 -0.00015 58 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XX -0.00624 -0.00532 -0.00021 -0.00018 -0.00054 60 4YY -0.00624 -0.00537 -0.00053 0.00014 -0.00014 61 4ZZ -0.00621 -0.00525 0.00013 0.00045 0.00019 62 4XY 0.00002 0.00000 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 C 1S 0.00000 0.00002 0.99304 0.00001 0.00000 66 2S 0.00003 0.00035 0.04858 -0.00047 0.00000 67 2PX 0.00002 0.00027 0.00103 0.00018 0.00000 68 2PY -0.00042 0.00003 0.00000 0.00000 0.00003 69 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 3S -0.00022 -0.00278 -0.01331 0.00274 0.00000 71 3PX -0.00006 -0.00082 -0.00030 0.00180 0.00000 72 3PY 0.00121 -0.00009 0.00000 0.00000 0.00042 73 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XX 0.00001 0.00018 -0.00871 0.00030 0.00000 75 4YY 0.00003 0.00039 -0.00872 0.00005 0.00000 76 4ZZ 0.00000 0.00003 -0.00881 -0.00014 0.00000 77 4XY -0.00020 0.00002 0.00000 0.00000 -0.00004 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 0.00015 -0.00014 -0.00012 0.00000 81 2S 0.00000 0.00005 0.00262 0.00011 0.00000 82 9 H 1S 0.00001 0.00015 -0.00014 -0.00012 0.00000 83 2S 0.00000 0.00005 0.00262 0.00011 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -1.10763 -1.01374 -0.77024 -0.64968 -0.61470 1 1 C 1S -0.05906 0.04458 -0.13111 -0.06930 0.09835 2 2S 0.10914 -0.08548 0.26362 0.14010 -0.20417 3 2PX -0.07578 0.07514 0.00201 0.11806 -0.00033 4 2PY 0.00912 0.04842 0.07966 0.16706 0.14817 5 2PZ -0.00001 0.00001 0.00000 0.00005 0.00004 6 3S 0.03808 0.01423 0.17369 0.11070 -0.17621 7 3PX 0.00570 -0.03775 0.01181 0.03340 -0.01999 8 3PY -0.00249 0.02816 0.00844 0.02820 0.03958 9 3PZ 0.00000 0.00000 0.00000 0.00001 0.00001 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 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.01212 -0.01367 0.07080 0.04647 -0.12714 17 2S -0.00538 0.01506 0.01192 0.01194 -0.05178 18 3 C 1S -0.05906 -0.04458 -0.13111 -0.06931 -0.09835 19 2S 0.10914 0.08548 0.26362 0.14011 0.20416 20 2PX -0.07578 -0.07513 0.00199 0.11802 0.00036 21 2PY -0.00910 0.04843 -0.07966 -0.16708 0.14818 22 2PZ -0.00001 -0.00001 -0.00001 0.00002 0.00002 23 3S 0.03808 -0.01422 0.17368 0.11070 0.17621 24 3PX 0.00570 0.03776 0.01181 0.03339 0.02000 25 3PY 0.00249 0.02815 -0.00845 -0.02821 0.03958 26 3PZ 0.00000 0.00001 0.00000 0.00001 0.00001 27 4XX 0.01164 0.01446 -0.00524 -0.01423 0.00578 28 4YY -0.00124 -0.00828 0.00766 0.00670 -0.00334 29 4ZZ -0.00944 -0.00699 -0.01421 -0.00415 -0.01101 30 4XY -0.00274 -0.00764 0.00260 0.01236 0.00150 31 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 32 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 4 H 1S 0.01212 0.01367 0.07080 0.04648 0.12714 34 2S -0.00538 -0.01507 0.01192 0.01194 0.05179 35 5 O 1S -0.13064 -0.15224 0.02008 0.07014 0.02769 36 2S 0.28333 0.33491 -0.04853 -0.16608 -0.06523 37 2PX 0.02427 0.03385 0.15755 -0.11116 0.25564 38 2PY -0.08796 -0.06287 0.03189 -0.08964 0.05694 39 2PZ 0.00002 0.00003 -0.00001 0.00003 -0.00001 40 3S 0.28482 0.35730 -0.04868 -0.20787 -0.08186 41 3PX 0.00830 0.02405 0.07440 -0.04170 0.12168 42 3PY -0.05353 -0.03886 0.01257 -0.05194 0.02363 43 3PZ 0.00001 0.00001 0.00000 0.00001 0.00000 44 4XX 0.00331 0.00508 0.00568 -0.00036 0.00903 45 4YY 0.00798 0.00023 -0.00583 0.01012 -0.00426 46 4ZZ -0.00968 -0.00899 -0.00144 -0.00149 -0.00028 47 4XY 0.00054 -0.00170 -0.01578 0.00322 -0.01064 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 6 O 1S -0.13064 0.15224 0.02007 0.07014 -0.02769 51 2S 0.28333 -0.33490 -0.04852 -0.16608 0.06524 52 2PX 0.02429 -0.03386 0.15754 -0.11115 -0.25562 53 2PY 0.08795 -0.06286 -0.03193 0.08967 0.05699 54 2PZ 0.00003 -0.00003 -0.00002 0.00004 0.00003 55 3S 0.28482 -0.35730 -0.04867 -0.20787 0.08187 56 3PX 0.00831 -0.02406 0.07440 -0.04170 -0.12167 57 3PY 0.05353 -0.03885 -0.01259 0.05195 0.02365 58 3PZ 0.00002 -0.00002 -0.00001 0.00002 0.00001 59 4XX 0.00331 -0.00508 0.00568 -0.00036 -0.00904 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 0.01577 -0.00322 -0.01064 63 4XZ 0.00000 0.00000 0.00001 0.00000 -0.00001 64 4YZ 0.00001 -0.00001 0.00000 0.00001 0.00000 65 7 C 1S -0.08182 0.00000 0.11440 -0.12717 0.00000 66 2S 0.15775 0.00000 -0.24027 0.26763 -0.00001 67 2PX 0.08487 0.00002 0.00735 -0.08856 -0.00003 68 2PY -0.00001 0.12566 0.00000 0.00000 -0.22060 69 2PZ -0.00003 0.00001 0.00003 0.00004 -0.00001 70 3S 0.02768 0.00000 -0.16903 0.25061 -0.00001 71 3PX -0.01318 0.00000 0.01337 -0.03491 -0.00001 72 3PY 0.00000 0.00550 0.00000 0.00000 -0.05691 73 3PZ 0.00001 0.00000 0.00000 0.00003 0.00000 74 4XX 0.00714 0.00001 0.00784 -0.00319 0.00000 75 4YY 0.00721 -0.00001 -0.00401 -0.01312 0.00000 76 4ZZ -0.00992 0.00000 0.00180 0.00599 0.00000 77 4XY 0.00000 0.02465 0.00000 0.00000 -0.01938 78 4XZ -0.00001 0.00000 0.00000 0.00001 0.00000 79 4YZ 0.00000 -0.00001 0.00000 0.00000 0.00001 80 8 H 1S 0.02441 0.00000 -0.07312 0.11670 0.00000 81 2S 0.00032 0.00000 -0.01480 0.03479 0.00000 82 9 H 1S 0.02442 0.00000 -0.07310 0.11669 0.00000 83 2S 0.00031 0.00000 -0.01479 0.03477 0.00000 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 0.01162 0.00001 -0.04072 0.00694 -0.01453 2 2S -0.02393 -0.00002 0.08206 -0.01996 0.03140 3 2PX -0.16066 -0.00012 0.24589 0.22694 0.00469 4 2PY 0.22570 -0.00011 -0.07652 0.03410 0.31552 5 2PZ 0.00003 0.10490 0.00001 0.00012 0.00009 6 3S -0.05559 -0.00002 0.12846 -0.01807 0.05111 7 3PX -0.04425 -0.00004 0.07001 0.08009 0.01059 8 3PY 0.06724 -0.00004 -0.00401 0.01267 0.07106 9 3PZ 0.00001 0.04913 0.00001 0.00005 0.00004 10 4XX 0.00029 0.00001 -0.00724 -0.00316 -0.02071 11 4YY -0.00338 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 -0.00829 0.01075 14 4XZ 0.00000 -0.01004 -0.00001 -0.00001 0.00000 15 4YZ 0.00000 0.00212 0.00000 0.00000 0.00000 16 2 H 1S -0.14338 -0.00002 0.19663 0.07949 -0.13243 17 2S -0.08817 -0.00001 0.15672 0.06499 -0.13895 18 3 C 1S 0.01161 0.00001 0.04071 0.00696 -0.01453 19 2S -0.02393 -0.00001 -0.08205 -0.02000 0.03142 20 2PX -0.16071 -0.00009 -0.24603 0.22680 0.00462 21 2PY -0.22565 0.00010 -0.07646 -0.03419 -0.31552 22 2PZ -0.00004 0.10490 -0.00009 0.00013 -0.00003 23 3S -0.05559 0.00000 -0.12845 -0.01813 0.05114 24 3PX -0.04427 -0.00003 -0.07005 0.08005 0.01058 25 3PY -0.06722 0.00002 -0.00399 -0.01269 -0.07108 26 3PZ -0.00001 0.04913 -0.00003 0.00006 0.00000 27 4XX 0.00029 0.00001 0.00723 -0.00316 -0.02071 28 4YY -0.00339 0.00000 -0.00512 0.00248 0.00863 29 4ZZ 0.00006 0.00000 0.00091 0.00318 0.00143 30 4XY 0.00466 0.00000 -0.03015 0.00827 -0.01074 31 4XZ 0.00000 -0.01004 0.00000 -0.00001 0.00000 32 4YZ 0.00000 -0.00211 -0.00001 0.00000 0.00000 33 4 H 1S -0.14338 0.00001 -0.19668 0.07939 -0.13242 34 2S -0.08817 0.00001 -0.15676 0.06490 -0.13894 35 5 O 1S 0.03053 0.00002 -0.01637 -0.02823 -0.04715 36 2S -0.07045 -0.00003 0.03638 0.06156 0.09316 37 2PX 0.00475 0.00011 0.25697 -0.28526 -0.10992 38 2PY -0.20523 0.00003 0.02776 -0.02860 0.26736 39 2PZ 0.00000 0.23594 -0.00006 0.00012 -0.00002 40 3S -0.09882 -0.00009 0.08083 0.12648 0.22049 41 3PX 0.01054 0.00006 0.13112 -0.15469 -0.07545 42 3PY -0.12104 0.00002 0.00648 -0.01216 0.16402 43 3PZ 0.00000 0.13760 -0.00003 0.00008 -0.00001 44 4XX -0.01191 0.00000 -0.00342 -0.01039 -0.00072 45 4YY 0.01811 0.00000 -0.00179 0.00259 -0.01982 46 4ZZ -0.00432 0.00001 -0.00159 -0.00150 -0.00121 47 4XY -0.01099 0.00000 -0.01130 0.01135 -0.00003 48 4XZ 0.00000 0.00078 0.00000 0.00000 0.00000 49 4YZ 0.00000 -0.01718 0.00000 -0.00001 0.00000 50 6 O 1S 0.03053 0.00001 0.01638 -0.02823 -0.04716 51 2S -0.07044 -0.00002 -0.03640 0.06154 0.09317 52 2PX 0.00478 0.00017 -0.25682 -0.28539 -0.10997 53 2PY 0.20523 -0.00007 0.02778 0.02868 -0.26739 54 2PZ 0.00005 0.23595 0.00009 0.00013 0.00003 55 3S -0.09882 -0.00007 -0.08088 0.12644 0.22053 56 3PX 0.01056 0.00008 -0.13104 -0.15476 -0.07548 57 3PY 0.12104 -0.00005 0.00649 0.01220 -0.16404 58 3PZ 0.00002 0.13761 0.00005 0.00008 0.00003 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 0.00001 -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 C 1S 0.01431 -0.00002 -0.00001 0.02873 0.04144 66 2S -0.03082 0.00004 0.00001 -0.05867 -0.10330 67 2PX 0.21682 0.00004 -0.00012 0.31060 -0.17988 68 2PY -0.00003 -0.00001 -0.21092 -0.00009 0.00004 69 2PZ -0.00002 0.38404 0.00004 0.00001 0.00012 70 3S -0.05117 0.00007 0.00002 -0.07979 -0.11383 71 3PX 0.07203 0.00004 -0.00005 0.11733 -0.07703 72 3PY -0.00001 0.00000 -0.09707 -0.00004 0.00002 73 3PZ 0.00001 0.16583 0.00001 0.00001 0.00005 74 4XX 0.01445 -0.00001 0.00000 -0.01267 -0.01269 75 4YY 0.00207 -0.00001 -0.00001 0.03559 0.01049 76 4ZZ -0.01291 0.00001 0.00001 -0.02311 0.00488 77 4XY 0.00000 0.00000 -0.00977 0.00000 0.00001 78 4XZ -0.00001 -0.00664 0.00000 -0.00002 0.00001 79 4YZ 0.00000 0.00000 0.00001 0.00001 0.00000 80 8 H 1S -0.07215 -0.15938 0.00001 -0.14195 0.01268 81 2S -0.04624 -0.09587 0.00001 -0.10044 0.03111 82 9 H 1S -0.07209 0.15950 0.00006 -0.14180 0.01272 83 2S -0.04622 0.09594 0.00005 -0.10033 0.03115 16 17 18 19 20 O O O O V Eigenvalues -- -0.35748 -0.35381 -0.34747 -0.19198 0.04242 1 1 C 1S -0.03267 0.00002 0.00009 0.00000 -0.00001 2 2S 0.07562 -0.00005 -0.00020 0.00001 0.00001 3 2PX -0.09197 0.00007 0.00017 0.00000 0.00004 4 2PY -0.00247 0.00006 -0.00005 0.00007 -0.00006 5 2PZ 0.00029 -0.27473 0.12445 -0.31038 0.44562 6 3S 0.11502 -0.00005 -0.00031 0.00001 0.00016 7 3PX 0.02587 0.00002 -0.00012 0.00001 0.00010 8 3PY 0.05684 0.00004 -0.00017 0.00006 -0.00006 9 3PZ 0.00023 -0.16203 0.09339 -0.22912 0.62704 10 4XX 0.01292 0.00000 -0.00003 0.00000 0.00000 11 4YY -0.01293 0.00000 0.00004 0.00001 0.00000 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 0.00888 -0.01461 -0.01537 0.00793 15 4YZ -0.00003 -0.00821 -0.01031 -0.02021 -0.02422 16 2 H 1S -0.00081 0.00000 -0.00002 -0.00001 -0.00003 17 2S -0.02064 0.00001 0.00004 -0.00001 -0.00013 18 3 C 1S 0.03267 0.00000 -0.00008 -0.00001 0.00000 19 2S -0.07562 0.00000 0.00020 0.00003 0.00001 20 2PX 0.09197 0.00012 -0.00015 0.00004 0.00008 21 2PY -0.00254 0.00002 0.00006 0.00002 0.00011 22 2PZ -0.00033 -0.27477 -0.12436 -0.31038 -0.44562 23 3S -0.11501 -0.00002 0.00030 -0.00001 0.00000 24 3PX -0.02586 0.00007 0.00012 0.00007 0.00015 25 3PY 0.05684 0.00001 -0.00013 0.00007 0.00017 26 3PZ -0.00025 -0.16206 -0.09334 -0.22913 -0.62704 27 4XX -0.01293 0.00000 0.00003 0.00000 0.00000 28 4YY 0.01293 0.00000 -0.00003 0.00000 0.00001 29 4ZZ 0.00305 0.00000 0.00000 0.00000 -0.00001 30 4XY -0.00436 0.00000 0.00002 0.00000 -0.00001 31 4XZ 0.00004 0.00889 0.01461 -0.01537 -0.00794 32 4YZ -0.00003 0.00820 -0.01031 0.02022 -0.02422 33 4 H 1S 0.00079 0.00003 0.00006 -0.00001 -0.00004 34 2S 0.02062 0.00004 0.00000 -0.00004 -0.00018 35 5 O 1S -0.04068 0.00000 0.00009 0.00001 0.00003 36 2S 0.08409 0.00000 -0.00019 -0.00001 -0.00003 37 2PX -0.07169 -0.00005 0.00014 -0.00004 0.00008 38 2PY 0.43683 -0.00004 -0.00123 0.00000 0.00005 39 2PZ -0.00118 -0.20916 -0.44188 0.34780 0.18778 40 3S 0.14319 0.00003 -0.00032 0.00001 -0.00029 41 3PX -0.05499 -0.00002 0.00011 -0.00004 0.00013 42 3PY 0.29134 -0.00003 -0.00083 -0.00002 0.00008 43 3PZ -0.00083 -0.13863 -0.31022 0.28646 0.21680 44 4XX -0.00003 0.00000 0.00000 0.00000 0.00002 45 4YY -0.02165 0.00000 0.00006 0.00000 0.00001 46 4ZZ 0.00320 0.00000 -0.00002 0.00000 0.00001 47 4XY 0.00889 0.00000 -0.00002 0.00000 0.00000 48 4XZ -0.00002 -0.01502 -0.00769 -0.00101 -0.01699 49 4YZ 0.00005 0.00750 0.01802 -0.00824 -0.00536 50 6 O 1S 0.04068 -0.00001 -0.00009 0.00000 -0.00003 51 2S -0.08408 0.00003 0.00018 0.00000 0.00004 52 2PX 0.07177 -0.00003 -0.00011 -0.00001 -0.00003 53 2PY 0.43677 0.00000 -0.00124 -0.00006 0.00011 54 2PZ 0.00122 -0.20901 0.44195 0.34780 -0.18779 55 3S -0.14315 0.00007 0.00027 0.00003 0.00033 56 3PX 0.05504 -0.00002 -0.00009 -0.00002 -0.00005 57 3PY 0.29131 0.00001 -0.00084 -0.00003 0.00016 58 3PZ 0.00085 -0.13853 0.31026 0.28645 -0.21681 59 4XX 0.00003 -0.00001 0.00000 0.00000 -0.00002 60 4YY 0.02165 0.00000 -0.00006 0.00000 0.00000 61 4ZZ -0.00320 0.00000 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 -0.00100 0.01699 64 4YZ 0.00006 -0.00749 0.01802 0.00824 -0.00536 65 7 C 1S 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 66 2S -0.00001 0.00002 0.00001 0.00002 0.00002 67 2PX -0.00003 0.00012 0.00002 -0.00001 0.00002 68 2PY -0.19240 0.00001 0.00048 0.00002 0.00021 69 2PZ 0.00001 0.28290 -0.00005 -0.08912 0.00000 70 3S -0.00001 0.00004 0.00002 0.00000 0.00010 71 3PX 0.00000 0.00003 0.00001 -0.00006 0.00003 72 3PY -0.00872 0.00001 -0.00001 0.00001 0.00037 73 3PZ 0.00001 0.06793 -0.00002 0.03625 0.00001 74 4XX -0.00001 -0.00002 0.00000 0.00001 0.00000 75 4YY 0.00001 0.00000 0.00000 0.00002 0.00000 76 4ZZ 0.00000 0.00002 0.00000 -0.00003 0.00000 77 4XY -0.02625 0.00000 0.00006 0.00000 -0.00001 78 4XZ 0.00000 -0.03092 0.00000 0.02569 0.00000 79 4YZ -0.00006 0.00000 -0.02729 0.00000 0.01826 80 8 H 1S -0.00001 -0.17283 0.00003 0.10768 0.00000 81 2S -0.00001 -0.18293 0.00002 0.18013 -0.00002 82 9 H 1S 0.00001 0.17285 -0.00003 -0.10774 0.00000 83 2S 0.00002 0.18293 -0.00003 -0.18031 -0.00005 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 0.06163 -0.02098 0.00418 -0.06845 0.07852 2 2S -0.14212 0.07117 0.01595 0.08768 -0.15256 3 2PX 0.06973 0.08904 -0.29622 -0.07246 -0.19411 4 2PY 0.12651 -0.06961 0.09447 -0.16319 0.03559 5 2PZ -0.00008 0.00000 0.00008 -0.00006 0.00010 6 3S -0.33853 0.28514 -0.37463 1.19919 -0.96286 7 3PX -0.18101 0.27851 -0.63536 -0.26669 -0.98607 8 3PY 0.54555 -0.13745 0.18603 -0.61045 0.28332 9 3PZ -0.00010 -0.00007 0.00015 -0.00020 0.00013 10 4XX 0.01727 -0.00084 -0.01414 -0.02348 0.00782 11 4YY -0.00145 0.00192 0.01209 0.00873 0.01857 12 4ZZ -0.00433 -0.00031 0.00445 0.01036 -0.00223 13 4XY -0.00378 0.01047 -0.03207 -0.01276 0.01582 14 4XZ -0.00001 0.00001 0.00000 -0.00001 0.00000 15 4YZ 0.00001 0.00001 0.00000 0.00000 0.00002 16 2 H 1S 0.08578 -0.03936 0.07323 -0.01734 0.01739 17 2S 0.85880 -0.59631 1.03520 -0.82217 1.46475 18 3 C 1S -0.06165 -0.02092 0.00419 -0.06843 -0.07852 19 2S 0.14218 0.07105 0.01591 0.08765 0.15257 20 2PX -0.06966 0.08911 -0.29626 -0.07244 0.19407 21 2PY 0.12659 0.06948 -0.09440 0.16320 0.03555 22 2PZ 0.00014 0.00012 -0.00010 -0.00002 -0.00002 23 3S 0.33884 0.28485 -0.37478 1.19906 0.96295 24 3PX 0.18131 0.27836 -0.63553 -0.26668 0.98603 25 3PY 0.54565 0.13691 -0.18595 0.61044 0.28312 26 3PZ 0.00029 0.00018 -0.00026 0.00003 0.00002 27 4XX -0.01727 -0.00083 -0.01413 -0.02347 -0.00782 28 4YY 0.00145 0.00192 0.01208 0.00873 -0.01858 29 4ZZ 0.00433 -0.00031 0.00444 0.01036 0.00223 30 4XY -0.00379 -0.01047 0.03207 0.01277 0.01582 31 4XZ 0.00000 0.00001 0.00000 -0.00001 -0.00001 32 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00002 33 4 H 1S -0.08582 -0.03928 0.07324 -0.01733 -0.01739 34 2S -0.85930 -0.59555 1.03544 -0.82196 -1.46470 35 5 O 1S 0.07357 -0.00821 0.02530 0.07649 -0.03832 36 2S -0.12376 0.02993 -0.05127 -0.09622 0.01262 37 2PX 0.05794 0.05366 -0.16468 -0.16695 -0.15516 38 2PY 0.12561 -0.02169 0.04762 0.13341 -0.02393 39 2PZ -0.00016 -0.00005 -0.00001 0.00000 -0.00011 40 3S -0.77941 0.10037 -0.26726 -1.02714 0.70188 41 3PX 0.13820 0.14191 -0.22140 -0.36142 -0.15163 42 3PY 0.21002 -0.09118 0.08383 0.29408 -0.20010 43 3PZ -0.00023 -0.00007 0.00000 -0.00002 -0.00026 44 4XX 0.04139 0.01845 0.01001 0.02578 -0.02285 45 4YY 0.00570 0.00506 0.00521 0.01964 -0.02107 46 4ZZ 0.01923 -0.00622 -0.00046 0.04115 -0.02283 47 4XY -0.00324 0.00446 -0.00482 0.01221 -0.00610 48 4XZ 0.00000 0.00000 -0.00001 0.00000 -0.00001 49 4YZ 0.00001 0.00000 0.00000 0.00001 -0.00003 50 6 O 1S -0.07356 -0.00815 0.02529 0.07649 0.03833 51 2S 0.12377 0.02983 -0.05128 -0.09623 -0.01263 52 2PX -0.05789 0.05371 -0.16471 -0.16699 0.15511 53 2PY 0.12562 0.02157 -0.04758 -0.13339 -0.02398 54 2PZ 0.00016 -0.00002 -0.00007 -0.00001 -0.00028 55 3S 0.77938 0.09970 -0.26723 -1.02713 -0.70203 56 3PX -0.13807 0.14206 -0.22142 -0.36148 0.15151 57 3PY 0.21009 0.09097 -0.08377 -0.29400 -0.20018 58 3PZ 0.00025 -0.00001 -0.00009 -0.00003 -0.00058 59 4XX -0.04137 0.01848 0.01001 0.02578 0.02286 60 4YY -0.00570 0.00507 0.00521 0.01964 0.02108 61 4ZZ -0.01923 -0.00620 -0.00046 0.04115 0.02283 62 4XY -0.00324 -0.00446 0.00482 -0.01221 -0.00611 63 4XZ 0.00000 -0.00001 0.00000 0.00000 -0.00001 64 4YZ 0.00001 0.00000 0.00000 -0.00001 0.00002 65 7 C 1S -0.00005 -0.11020 -0.02665 -0.04137 0.00000 66 2S 0.00009 0.18623 0.02686 0.05835 0.00001 67 2PX -0.00006 -0.25432 -0.18561 0.17354 -0.00004 68 2PY 0.38432 -0.00013 0.00003 -0.00003 -0.26062 69 2PZ 0.00002 0.00008 0.00009 -0.00025 0.00094 70 3S 0.00072 1.66279 0.58792 0.36961 0.00008 71 3PX -0.00018 -0.72772 -0.55365 0.55475 -0.00010 72 3PY 0.96233 -0.00035 0.00005 -0.00009 -0.65644 73 3PZ 0.00006 0.00024 0.00019 -0.00060 0.00243 74 4XX -0.00001 -0.00775 -0.00079 -0.01947 0.00000 75 4YY 0.00000 -0.00516 0.01014 0.00408 0.00000 76 4ZZ -0.00001 -0.01636 -0.01213 0.00894 0.00000 77 4XY -0.03309 0.00001 0.00000 0.00000 0.01290 78 4XZ 0.00000 -0.00001 0.00000 0.00001 0.00003 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S -0.00003 -0.05131 -0.04983 -0.02288 0.00012 81 2S -0.00055 -1.25487 -0.63712 0.08904 0.00282 82 9 H 1S -0.00003 -0.05128 -0.04981 -0.02283 -0.00012 83 2S -0.00050 -1.25460 -0.63704 0.09000 -0.00295 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 0.00014 0.04050 -0.00622 0.11510 -0.01392 2 2S -0.00026 -0.09652 -0.00896 -0.08847 -0.27934 3 2PX -0.00040 0.04768 0.18396 0.26051 -0.28692 4 2PY 0.00005 0.14426 0.16506 -0.14674 -0.33745 5 2PZ -0.00719 0.00000 0.00008 0.00000 -0.00006 6 3S -0.00196 -0.48236 1.31701 -3.33519 0.14115 7 3PX -0.00190 0.08444 1.02756 1.46030 0.41918 8 3PY 0.00067 0.16387 1.89897 -2.35372 0.45214 9 3PZ 0.00778 0.00002 0.00044 -0.00007 0.00001 10 4XX 0.00002 -0.00101 0.01607 -0.00145 -0.02854 11 4YY 0.00003 0.00266 -0.01364 0.03279 -0.08176 12 4ZZ -0.00001 -0.00027 -0.01125 -0.01564 0.03107 13 4XY 0.00003 0.01680 -0.00553 -0.00232 -0.00632 14 4XZ 0.00196 0.00000 0.00000 0.00001 -0.00002 15 4YZ -0.00791 0.00000 0.00000 0.00000 -0.00002 16 2 H 1S 0.00005 -0.04552 0.06555 0.12629 -0.17685 17 2S 0.00292 0.37120 0.16098 -1.24790 0.00248 18 3 C 1S -0.00016 0.04050 0.00622 -0.11510 -0.01392 19 2S 0.00032 -0.09652 0.00897 0.08847 -0.27936 20 2PX 0.00034 0.04764 -0.18391 -0.26053 -0.28684 21 2PY 0.00008 -0.14427 0.16509 -0.14669 0.33751 22 2PZ -0.00720 -0.00002 -0.00002 -0.00014 0.00005 23 3S 0.00173 -0.48230 -1.31705 3.33520 0.14128 24 3PX 0.00180 0.08437 -1.02707 -1.46097 0.41894 25 3PY 0.00036 -0.16394 1.89921 -2.35334 -0.45229 26 3PZ 0.00776 -0.00004 -0.00004 -0.00047 -0.00009 27 4XX -0.00001 -0.00102 -0.01607 0.00144 -0.02854 28 4YY -0.00004 0.00266 0.01364 -0.03278 -0.08176 29 4ZZ 0.00000 -0.00027 0.01125 0.01564 0.03107 30 4XY 0.00003 -0.01680 -0.00552 -0.00233 0.00630 31 4XZ 0.00196 -0.00001 -0.00001 -0.00001 -0.00002 32 4YZ 0.00791 0.00000 0.00000 0.00000 -0.00001 33 4 H 1S -0.00001 -0.04552 -0.06555 -0.12629 -0.17687 34 2S -0.00261 0.37123 -0.16098 1.24795 0.00255 35 5 O 1S -0.00012 0.04058 0.02775 0.03967 0.01682 36 2S 0.00008 -0.04601 -0.05516 -0.02170 0.01979 37 2PX -0.00037 0.22387 -0.27015 -0.21533 -0.11642 38 2PY -0.00025 0.25016 -0.07828 -0.00383 -0.05054 39 2PZ 0.09895 0.00007 0.00001 0.00002 0.00005 40 3S 0.00201 -0.60870 -0.39215 -0.99294 -0.45619 41 3PX -0.00038 0.40100 -0.71795 -0.36378 0.05419 42 3PY -0.00079 0.51211 -0.17470 0.36772 0.36217 43 3PZ 0.20781 0.00012 0.00001 -0.00006 0.00000 44 4XX -0.00005 0.00126 -0.00479 0.00992 0.04868 45 4YY -0.00006 0.01698 0.01609 -0.00423 -0.05861 46 4ZZ -0.00007 0.02658 0.00455 0.03780 0.05244 47 4XY -0.00002 0.00972 0.02512 -0.04224 -0.04243 48 4XZ 0.00487 0.00001 0.00000 0.00001 0.00002 49 4YZ 0.01230 0.00001 0.00000 0.00001 0.00000 50 6 O 1S 0.00003 0.04058 -0.02775 -0.03966 0.01682 51 2S 0.00003 -0.04601 0.05516 0.02171 0.01979 52 2PX 0.00023 0.22382 0.27014 0.21532 -0.11640 53 2PY 0.00014 -0.25022 -0.07834 -0.00386 0.05055 54 2PZ 0.09894 0.00003 -0.00005 -0.00003 0.00006 55 3S -0.00067 -0.60869 0.39221 0.99285 -0.45609 56 3PX 0.00022 0.40089 0.71793 0.36383 0.05414 57 3PY -0.00001 -0.51220 -0.17484 0.36765 -0.36215 58 3PZ 0.20779 0.00002 -0.00007 0.00011 -0.00006 59 4XX 0.00004 0.00126 0.00480 -0.00994 0.04870 60 4YY 0.00003 0.01699 -0.01610 0.00425 -0.05863 61 4ZZ 0.00001 0.02658 -0.00455 -0.03779 0.05243 62 4XY -0.00001 -0.00972 0.02511 -0.04224 0.04240 63 4XZ 0.00487 0.00001 0.00000 -0.00002 0.00002 64 4YZ -0.01230 -0.00001 0.00000 0.00002 -0.00003 65 7 C 1S 0.00011 -0.13647 0.00000 0.00000 0.00211 66 2S -0.00016 0.22885 0.00000 0.00000 -0.33456 67 2PX -0.00043 0.27813 0.00000 -0.00005 -0.50357 68 2PY -0.00046 -0.00004 -0.05630 -0.43900 0.00005 69 2PZ -0.50837 -0.00046 -0.00001 -0.00004 0.00021 70 3S -0.00134 1.73382 0.00000 -0.00002 0.92956 71 3PX -0.00137 0.98086 -0.00014 0.00007 1.29670 72 3PY -0.00118 -0.00013 -0.97004 0.42994 -0.00014 73 3PZ -1.30615 -0.00125 -0.00007 0.00004 -0.00051 74 4XX 0.00000 -0.00684 0.00000 0.00000 -0.03445 75 4YY 0.00002 -0.03489 0.00000 0.00000 0.04247 76 4ZZ -0.00001 0.03575 0.00000 0.00000 0.00579 77 4XY 0.00003 0.00000 0.01203 0.02725 0.00001 78 4XZ -0.01203 0.00002 0.00000 0.00000 0.00002 79 4YZ 0.00000 -0.00001 -0.00002 -0.00002 0.00000 80 8 H 1S -0.06129 0.04667 0.00001 0.00001 0.06115 81 2S -1.52465 -0.25642 -0.00001 0.00001 0.10317 82 9 H 1S 0.06126 0.04669 0.00000 -0.00001 0.06115 83 2S 1.52504 -0.25453 -0.00001 0.00002 0.10311 31 32 33 34 35 V V V V V Eigenvalues -- 0.51811 0.52616 0.54661 0.58590 0.60587 1 1 C 1S 0.00005 0.03743 0.06396 -0.02173 -0.04355 2 2S 0.00014 -0.01310 -0.12264 -0.64521 -0.27363 3 2PX 0.00043 0.27886 0.15209 0.21944 0.50913 4 2PY 0.00036 0.28107 -0.10024 0.05700 0.48695 5 2PZ 0.64977 -0.00100 -0.00006 0.00021 0.00011 6 3S 0.00046 0.25932 -1.52252 1.14455 1.36685 7 3PX -0.00044 -0.22689 0.33882 -0.54940 -1.35336 8 3PY -0.00060 -0.57487 -1.18631 -0.21435 -0.03189 9 3PZ -0.60702 0.00085 0.00005 -0.00028 -0.00020 10 4XX 0.00009 0.05045 0.02683 -0.04736 0.04953 11 4YY 0.00004 0.00980 0.01650 -0.07315 -0.11095 12 4ZZ -0.00002 -0.01351 -0.02538 0.01066 0.01520 13 4XY 0.00004 0.02726 -0.02276 0.10781 0.01415 14 4XZ -0.01338 0.00003 0.00000 0.00001 0.00002 15 4YZ 0.03443 -0.00006 0.00001 0.00003 -0.00002 16 2 H 1S 0.00024 0.13419 0.15248 -0.41894 -0.23090 17 2S -0.00030 -0.23987 -0.59225 0.25966 0.34405 18 3 C 1S 0.00007 0.03743 -0.06397 -0.02174 0.04355 19 2S 0.00012 -0.01310 0.12263 -0.64527 0.27348 20 2PX 0.00033 0.27882 -0.15213 0.21954 -0.50898 21 2PY -0.00053 -0.28114 -0.10021 -0.05715 0.48706 22 2PZ 0.64977 -0.00110 0.00032 0.00030 -0.00011 23 3S -0.00012 0.25933 1.52255 1.14471 -1.36655 24 3PX -0.00013 -0.22679 -0.33913 -0.54960 1.35328 25 3PY 0.00112 0.57492 -1.18620 0.21459 -0.03214 26 3PZ -0.60704 0.00101 -0.00062 -0.00030 0.00033 27 4XX 0.00010 0.05045 -0.02684 -0.04740 -0.04953 28 4YY 0.00004 0.00982 -0.01649 -0.07313 0.11093 29 4ZZ -0.00004 -0.01351 0.02538 0.01066 -0.01520 30 4XY -0.00003 -0.02727 -0.02276 -0.10782 0.01417 31 4XZ -0.01339 0.00003 -0.00001 -0.00003 0.00000 32 4YZ -0.03443 0.00007 -0.00001 -0.00005 0.00003 33 4 H 1S 0.00029 0.13420 -0.15252 -0.41897 0.23081 34 2S -0.00042 -0.23988 0.59227 0.25967 -0.34404 35 5 O 1S -0.00001 -0.00478 0.01084 0.01216 -0.00691 36 2S 0.00039 0.26282 -0.11748 -0.03049 0.01566 37 2PX 0.00007 0.04608 -0.02693 0.08810 -0.15696 38 2PY -0.00046 -0.26832 0.28195 -0.22090 0.12524 39 2PZ 0.12387 -0.00012 0.00002 -0.00007 0.00001 40 3S -0.00169 -1.01998 0.45552 -0.31784 0.65986 41 3PX -0.00002 -0.09935 -0.29627 -0.26163 0.30190 42 3PY 0.00047 0.27608 -0.02067 0.10962 -0.15537 43 3PZ 0.15940 -0.00027 0.00016 -0.00008 0.00002 44 4XX -0.00002 0.01002 0.03551 -0.05306 0.11203 45 4YY 0.00000 0.00616 -0.00508 -0.00915 -0.01284 46 4ZZ 0.00020 0.12457 -0.04927 0.02757 -0.03759 47 4XY -0.00004 -0.00895 0.06227 0.04773 -0.04411 48 4XZ 0.02221 -0.00004 -0.00001 -0.00002 0.00003 49 4YZ -0.00624 0.00002 -0.00004 -0.00001 0.00001 50 6 O 1S 0.00000 -0.00478 -0.01084 0.01216 0.00691 51 2S 0.00037 0.26281 0.11749 -0.03050 -0.01566 52 2PX 0.00010 0.04613 0.02700 0.08811 0.15701 53 2PY 0.00033 0.26831 0.28196 0.22084 0.12527 54 2PZ 0.12386 -0.00008 0.00009 -0.00002 0.00003 55 3S -0.00153 -1.01995 -0.45557 -0.31771 -0.65995 56 3PX -0.00015 -0.09943 0.29624 -0.26160 -0.30199 57 3PY -0.00048 -0.27605 -0.02074 -0.10954 -0.15535 58 3PZ 0.15940 -0.00030 -0.00008 -0.00010 -0.00004 59 4XX 0.00000 0.01003 -0.03548 -0.05305 -0.11205 60 4YY 0.00000 0.00615 0.00505 -0.00914 0.01285 61 4ZZ 0.00019 0.12456 0.04928 0.02756 0.03760 62 4XY -0.00001 0.00895 0.06227 -0.04771 -0.04408 63 4XZ 0.02221 -0.00003 0.00003 -0.00003 -0.00003 64 4YZ 0.00623 -0.00004 -0.00005 0.00000 0.00000 65 7 C 1S 0.00004 0.02980 0.00000 0.00852 0.00000 66 2S -0.00061 -0.33412 0.00001 0.00768 0.00000 67 2PX -0.00097 -0.68989 0.00010 0.14497 -0.00001 68 2PY -0.00025 0.00010 0.85092 -0.00002 -0.11334 69 2PZ 0.25392 -0.00004 0.00013 -0.00024 0.00003 70 3S 0.00109 0.58427 0.00000 -0.04866 0.00001 71 3PX 0.00216 1.42837 -0.00016 -0.86596 -0.00004 72 3PY 0.00042 -0.00015 -1.47144 0.00008 0.20130 73 3PZ -0.63399 0.00033 -0.00030 0.00090 -0.00008 74 4XX -0.00004 -0.00361 -0.00002 0.04432 0.00000 75 4YY 0.00006 0.04077 0.00002 0.01871 0.00001 76 4ZZ 0.00005 0.01484 0.00000 -0.05075 -0.00001 77 4XY 0.00002 0.00001 -0.07921 0.00000 -0.02711 78 4XZ -0.04944 0.00009 -0.00002 0.00000 -0.00001 79 4YZ 0.00000 0.00000 0.00003 0.00000 -0.00004 80 8 H 1S -0.17291 0.13884 -0.00005 -0.19385 -0.00004 81 2S -0.13185 0.16804 -0.00005 -0.18727 -0.00004 82 9 H 1S 0.17342 0.13825 0.00004 -0.19428 0.00000 83 2S 0.13248 0.16763 0.00004 -0.18739 0.00001 36 37 38 39 40 V V V V V Eigenvalues -- 0.62259 0.67071 0.73051 0.81340 0.81347 1 1 C 1S 0.00001 0.00002 0.00204 0.02234 -0.00534 2 2S -0.00006 -0.00011 -0.32022 0.33085 -0.07966 3 2PX 0.00001 0.00025 0.34810 -0.17800 0.04299 4 2PY -0.00025 -0.00023 -0.26366 0.04203 -0.01034 5 2PZ 0.75345 0.30244 -0.00025 -0.00438 -0.01865 6 3S -0.00015 0.00019 -0.19458 -0.37960 0.09216 7 3PX -0.00007 -0.00081 -0.87812 0.34293 -0.08358 8 3PY 0.00025 0.00089 0.93846 -0.08055 0.02063 9 3PZ -1.26248 -0.40085 0.00056 -0.00204 -0.00765 10 4XX 0.00002 0.00006 0.06669 0.07932 -0.01895 11 4YY 0.00002 -0.00002 -0.06706 0.03591 -0.00862 12 4ZZ -0.00001 0.00000 -0.00220 -0.03914 0.00937 13 4XY 0.00001 -0.00011 -0.04953 0.03022 -0.00726 14 4XZ -0.02246 -0.04361 0.00005 -0.00759 -0.03159 15 4YZ -0.01613 0.05993 -0.00005 0.00092 0.00362 16 2 H 1S 0.00008 0.00049 0.36610 0.06708 -0.01584 17 2S 0.00001 0.00018 0.51697 -0.13898 0.03404 18 3 C 1S -0.00002 0.00002 0.00203 0.02234 -0.00534 19 2S -0.00002 -0.00012 -0.32020 0.33085 -0.07967 20 2PX 0.00013 -0.00004 0.34816 -0.17821 0.04268 21 2PY 0.00005 0.00004 0.26359 -0.04226 0.00998 22 2PZ -0.75345 0.30242 -0.00004 -0.00440 -0.01863 23 3S 0.00016 -0.00063 -0.19440 -0.38063 0.09074 24 3PX -0.00021 0.00047 -0.87842 0.34404 -0.08185 25 3PY -0.00032 -0.00001 -0.93839 0.08180 -0.01878 26 3PZ 1.26249 -0.40081 -0.00013 -0.00199 -0.00768 27 4XX -0.00002 0.00005 0.06670 0.07931 -0.01894 28 4YY -0.00003 -0.00004 -0.06708 0.03586 -0.00870 29 4ZZ 0.00002 -0.00002 -0.00220 -0.03913 0.00938 30 4XY -0.00002 0.00012 0.04950 -0.03022 0.00728 31 4XZ 0.02246 -0.04362 0.00007 -0.00759 -0.03159 32 4YZ -0.01614 -0.05992 0.00004 -0.00090 -0.00362 33 4 H 1S -0.00009 0.00048 0.36607 0.06715 -0.01578 34 2S 0.00013 -0.00040 0.51706 -0.13989 0.03273 35 5 O 1S 0.00000 -0.00001 -0.00067 0.00914 -0.00219 36 2S -0.00004 0.00018 -0.05822 -0.29734 0.07122 37 2PX 0.00000 -0.00007 0.18552 0.28858 -0.06896 38 2PY 0.00009 0.00021 0.14029 -0.15315 0.03676 39 2PZ -0.06948 -0.24436 0.00028 0.02717 0.11446 40 3S 0.00017 -0.00003 -0.10104 0.40923 -0.09796 41 3PX -0.00003 0.00003 -0.15860 -0.22359 0.05338 42 3PY 0.00000 -0.00009 0.11041 0.24485 -0.05873 43 3PZ -0.11507 -0.04411 0.00003 -0.06342 -0.26526 44 4XX 0.00002 0.00002 -0.09748 -0.03451 0.00821 45 4YY -0.00001 0.00009 0.01511 -0.14250 0.03418 46 4ZZ -0.00001 0.00006 0.02014 -0.09607 0.02300 47 4XY 0.00001 -0.00005 -0.03586 -0.00083 0.00017 48 4XZ -0.03072 0.00119 -0.00005 0.01158 0.04832 49 4YZ 0.03360 -0.02961 0.00000 0.01218 0.05094 50 6 O 1S 0.00000 -0.00001 -0.00067 0.00914 -0.00219 51 2S 0.00003 0.00021 -0.05821 -0.29732 0.07125 52 2PX 0.00003 -0.00004 0.18550 0.28865 -0.06894 53 2PY 0.00007 -0.00013 -0.14032 0.15309 -0.03675 54 2PZ 0.06949 -0.24433 0.00014 0.02719 0.11447 55 3S -0.00024 -0.00046 -0.10106 0.40889 -0.09848 56 3PX -0.00001 -0.00013 -0.15858 -0.22375 0.05322 57 3PY -0.00011 -0.00003 -0.11037 -0.24494 0.05856 58 3PZ 0.11507 -0.04413 0.00003 -0.06344 -0.26525 59 4XX -0.00002 0.00000 -0.09746 -0.03450 0.00821 60 4YY -0.00001 0.00008 0.01510 -0.14251 0.03418 61 4ZZ 0.00003 0.00009 0.02014 -0.09606 0.02302 62 4XY 0.00000 0.00002 0.03590 0.00077 -0.00021 63 4XZ 0.03073 0.00121 -0.00004 0.01157 0.04831 64 4YZ 0.03359 0.02961 -0.00001 -0.01219 -0.05095 65 7 C 1S 0.00000 0.00002 -0.01722 -0.07564 0.01811 66 2S -0.00001 -0.00010 -0.38913 0.11381 -0.02780 67 2PX 0.00001 -0.00032 -0.00661 -0.25783 0.06149 68 2PY 0.00023 0.00003 0.00002 0.00001 0.00003 69 2PZ 0.00000 -0.63936 0.00084 -0.20220 -0.84314 70 3S 0.00005 0.00001 0.79250 0.02258 -0.00427 71 3PX -0.00011 0.00090 -0.79750 0.69884 -0.16732 72 3PY -0.00040 -0.00006 0.00002 -0.00008 -0.00003 73 3PZ -0.00001 1.83959 -0.00190 0.40693 1.69601 74 4XX 0.00000 0.00012 0.07007 -0.07993 0.01906 75 4YY 0.00000 -0.00008 -0.11449 0.08756 -0.02110 76 4ZZ 0.00000 -0.00005 -0.04809 -0.06945 0.01675 77 4XY -0.00002 -0.00001 -0.00003 0.00002 0.00000 78 4XZ 0.00000 0.10449 0.00003 -0.04359 -0.18203 79 4YZ -0.00295 -0.00001 0.00000 0.00001 0.00001 80 8 H 1S -0.00004 0.36205 -0.18815 -0.72692 -0.48947 81 2S -0.00004 0.57119 -0.44498 0.95390 1.41299 82 9 H 1S -0.00002 -0.36165 -0.18860 -0.42627 0.76573 83 2S -0.00005 -0.57137 -0.44209 0.20897 -1.69276 41 42 43 44 45 V V V V V Eigenvalues -- 0.82908 0.86855 0.89962 0.97004 1.00043 1 1 C 1S -0.00615 0.01541 0.01285 -0.00002 0.01373 2 2S 0.03232 -0.78809 0.17328 -0.00003 0.33065 3 2PX 0.53885 -0.39211 -0.13475 0.00012 -0.03543 4 2PY -0.66390 0.39690 0.01233 0.00016 0.01365 5 2PZ -0.00018 0.00008 -0.00002 0.06551 -0.00002 6 3S 2.13402 1.86644 -0.21205 -0.00217 0.60024 7 3PX -2.65159 0.91033 0.23508 0.00141 -1.55408 8 3PY 3.00690 -1.05093 0.02899 -0.00178 1.12409 9 3PZ 0.00041 -0.00021 -0.00002 -0.44939 -0.00041 10 4XX -0.01584 -0.00214 0.08229 -0.00022 0.15943 11 4YY 0.14627 -0.03666 0.01262 -0.00005 0.02601 12 4ZZ -0.01289 -0.06825 -0.03668 0.00009 -0.04557 13 4XY 0.02386 -0.12378 -0.00527 0.00002 -0.05361 14 4XZ 0.00002 0.00001 -0.00001 0.00192 -0.00003 15 4YZ 0.00002 -0.00002 0.00002 0.01331 0.00007 16 2 H 1S -0.22557 0.40127 0.03956 -0.00044 0.52579 17 2S 2.23703 -1.76310 -0.12474 -0.00061 0.65021 18 3 C 1S 0.00614 0.01540 0.01285 0.00002 -0.01373 19 2S -0.03249 -0.78808 0.17329 -0.00001 -0.33061 20 2PX -0.53899 -0.39215 -0.13473 -0.00019 0.03547 21 2PY -0.66380 -0.39674 -0.01228 0.00013 0.01364 22 2PZ -0.00020 -0.00015 -0.00005 -0.06550 -0.00006 23 3S -2.13371 1.86654 -0.21207 0.00236 -0.60032 24 3PX 2.65232 0.91038 0.23507 -0.00128 1.55437 25 3PY 3.00634 1.05048 -0.02909 -0.00174 1.12372 26 3PZ 0.00075 0.00044 0.00003 0.44936 0.00088 27 4XX 0.01583 -0.00210 0.08229 0.00019 -0.15946 28 4YY -0.14629 -0.03671 0.01262 0.00005 -0.02599 29 4ZZ 0.01289 -0.06825 -0.03668 -0.00008 0.04557 30 4XY 0.02384 0.12376 0.00525 -0.00001 -0.05358 31 4XZ 0.00001 0.00005 -0.00001 -0.00193 -0.00006 32 4YZ -0.00001 0.00003 0.00000 0.01331 -0.00004 33 4 H 1S 0.22560 0.40121 0.03953 0.00044 -0.52582 34 2S -2.23718 -1.76288 -0.12469 0.00041 -0.65018 35 5 O 1S -0.00651 -0.01177 0.00283 0.00001 -0.00708 36 2S -0.07899 -0.06181 -0.24490 -0.00063 0.39213 37 2PX -0.03426 0.02959 0.09355 0.00044 -0.22471 38 2PY 0.03164 0.05934 -0.30402 -0.00048 0.25739 39 2PZ 0.00002 0.00005 -0.00014 0.66389 0.00086 40 3S 0.81541 0.25236 0.17037 0.00088 -0.44544 41 3PX 0.19558 -0.05068 0.03647 -0.00110 0.70254 42 3PY -0.29550 -0.33129 0.51049 0.00095 -0.58457 43 3PZ 0.00008 -0.00005 0.00010 -0.86068 -0.00112 44 4XX -0.02018 -0.06865 -0.10028 -0.00023 0.17399 45 4YY 0.02658 0.03796 -0.07852 -0.00015 0.05127 46 4ZZ -0.04972 -0.03085 -0.08222 -0.00023 0.12986 47 4XY -0.06646 -0.02401 -0.06202 0.00000 0.04038 48 4XZ -0.00001 -0.00003 0.00002 0.05569 0.00008 49 4YZ -0.00002 0.00000 -0.00001 -0.00775 0.00001 50 6 O 1S 0.00651 -0.01176 0.00282 -0.00001 0.00708 51 2S 0.07906 -0.06181 -0.24490 0.00067 -0.39214 52 2PX 0.03420 0.02958 0.09362 -0.00049 0.22473 53 2PY 0.03159 -0.05934 0.30400 -0.00032 0.25734 54 2PZ -0.00001 0.00008 -0.00008 -0.66396 -0.00083 55 3S -0.81551 0.25238 0.17034 -0.00095 0.44549 56 3PX -0.19559 -0.05062 0.03633 0.00115 -0.70260 57 3PY -0.29540 0.33130 -0.51050 0.00074 -0.58443 58 3PZ 0.00000 0.00002 0.00001 0.86077 0.00109 59 4XX 0.02015 -0.06864 -0.10026 0.00026 -0.17399 60 4YY -0.02651 0.03796 -0.07855 0.00015 -0.05128 61 4ZZ 0.04975 -0.03085 -0.08222 0.00024 -0.12987 62 4XY -0.06647 0.02404 0.06203 -0.00001 0.04042 63 4XZ -0.00003 -0.00001 0.00003 -0.05569 -0.00006 64 4YZ 0.00000 0.00002 0.00001 -0.00773 0.00003 65 7 C 1S 0.00001 -0.01365 -0.00193 0.00000 0.00000 66 2S -0.00004 -0.03292 -1.19896 0.00005 0.00000 67 2PX 0.00003 0.01965 0.53104 0.00002 -0.00004 68 2PY -0.04426 0.00000 -0.00005 0.00042 -0.27284 69 2PZ 0.00037 0.00026 -0.00013 -0.00001 0.00007 70 3S 0.00004 -0.04513 3.14311 -0.00005 0.00000 71 3PX -0.00010 -0.16824 -0.41374 0.00005 0.00013 72 3PY 0.12113 0.00002 0.00002 -0.00129 0.96463 73 3PZ -0.00086 -0.00039 0.00001 0.00002 -0.00019 74 4XX 0.00001 0.04255 -0.03993 -0.00001 0.00000 75 4YY -0.00001 -0.04167 -0.07269 0.00003 0.00001 76 4ZZ 0.00001 -0.04075 0.01994 -0.00001 0.00000 77 4XY -0.02379 -0.00001 0.00000 0.00003 -0.03180 78 4XZ 0.00004 -0.00001 0.00008 -0.00001 -0.00001 79 4YZ -0.00002 0.00000 -0.00001 -0.11463 -0.00017 80 8 H 1S 0.00024 -0.05548 0.40438 0.00001 0.00000 81 2S -0.00073 -0.00555 -1.21400 0.00006 -0.00013 82 9 H 1S -0.00008 -0.05565 0.40414 0.00003 0.00000 83 2S 0.00053 -0.00484 -1.21351 0.00000 0.00015 46 47 48 49 50 V V V V V Eigenvalues -- 1.03208 1.05835 1.06479 1.13706 1.21243 1 1 C 1S -0.02394 -0.00834 0.00001 0.00644 0.01120 2 2S -1.39900 -0.10391 0.00017 -0.03895 0.24240 3 2PX -0.20315 0.16632 -0.00026 -0.07336 0.11972 4 2PY -0.27129 0.15947 -0.00022 0.10837 0.11106 5 2PZ -0.00005 -0.00005 0.01093 0.00003 0.00004 6 3S 6.01621 0.92481 -0.00048 0.84102 -0.96575 7 3PX -0.29577 -2.34507 0.00173 -0.02399 0.85062 8 3PY 2.49098 0.39569 0.00064 -0.72817 -0.18340 9 3PZ 0.00005 0.00015 0.13258 -0.00009 0.00000 10 4XX -0.09228 0.00732 0.00002 -0.03279 -0.04209 11 4YY 0.04363 0.00399 0.00001 0.00245 0.08507 12 4ZZ -0.06059 -0.00306 -0.00002 0.03489 -0.08396 13 4XY 0.01300 -0.04976 -0.00004 0.12574 -0.07679 14 4XZ -0.00002 -0.00001 0.07659 0.00008 -0.00003 15 4YZ 0.00002 0.00014 0.11945 0.00016 0.00008 16 2 H 1S 0.11238 0.56907 -0.00023 -0.10967 -0.17867 17 2S -0.22079 0.56691 -0.00027 -0.28241 -0.19472 18 3 C 1S 0.02394 0.00834 0.00001 0.00644 0.01120 19 2S 1.39901 0.10394 0.00049 -0.03899 0.24240 20 2PX 0.20309 -0.16626 0.00004 -0.07340 0.11970 21 2PY -0.27134 0.15950 -0.00007 -0.10834 -0.11109 22 2PZ 0.00000 -0.00001 0.01093 -0.00001 -0.00001 23 3S -6.01620 -0.92485 -0.00133 0.84117 -0.96567 24 3PX 0.29642 2.34518 -0.00135 -0.02372 0.85048 25 3PY 2.49092 0.39515 -0.00036 0.72812 0.18313 26 3PZ 0.00044 0.00035 0.13263 0.00013 0.00020 27 4XX 0.09228 -0.00734 0.00005 -0.03284 -0.04206 28 4YY -0.04364 -0.00397 0.00004 0.00250 0.08504 29 4ZZ 0.06060 0.00306 -0.00004 0.03488 -0.08396 30 4XY 0.01296 -0.04976 0.00010 -0.12573 0.07682 31 4XZ 0.00000 0.00002 0.07656 0.00003 -0.00008 32 4YZ 0.00000 -0.00015 -0.11947 -0.00017 -0.00004 33 4 H 1S -0.11239 -0.56909 0.00049 -0.10969 -0.17862 34 2S 0.22078 -0.56690 0.00060 -0.28245 -0.19465 35 5 O 1S 0.00566 -0.01043 0.00000 0.02265 -0.02061 36 2S 0.24733 -0.18878 -0.00013 0.37393 -0.34434 37 2PX -0.11970 -0.05578 -0.00021 0.28754 -0.38280 38 2PY 0.02927 -0.44088 -0.00010 0.33200 0.15540 39 2PZ 0.00013 0.00015 0.58611 0.00045 0.00007 40 3S -0.12237 1.21737 0.00003 -1.19680 0.71904 41 3PX 0.49664 0.52905 0.00020 -0.63153 1.26078 42 3PY -0.19814 0.55813 0.00028 -0.52557 -0.24438 43 3PZ -0.00016 -0.00024 -0.97750 -0.00090 -0.00022 44 4XX 0.13552 -0.01654 -0.00006 0.22572 -0.13412 45 4YY 0.12325 0.00039 -0.00002 -0.05798 -0.13260 46 4ZZ -0.01566 -0.17089 -0.00006 0.20089 -0.00697 47 4XY -0.04489 -0.00622 -0.00001 0.02891 -0.00966 48 4XZ 0.00006 -0.00004 -0.08481 -0.00008 0.00005 49 4YZ 0.00004 -0.00003 -0.09785 -0.00011 0.00004 50 6 O 1S -0.00566 0.01043 -0.00001 0.02265 -0.02061 51 2S -0.24732 0.18875 -0.00048 0.37390 -0.34430 52 2PX 0.11969 0.05566 -0.00020 0.28749 -0.38284 53 2PY 0.02924 -0.44089 0.00061 -0.33208 -0.15530 54 2PZ -0.00034 0.00056 0.58605 0.00038 0.00005 55 3S 0.12235 -1.21728 0.00178 -1.19677 0.71895 56 3PX -0.49666 -0.52888 0.00065 -0.63148 1.26090 57 3PY -0.19803 0.55825 -0.00093 0.52573 0.24407 58 3PZ 0.00046 -0.00091 -0.97741 -0.00076 -0.00017 59 4XX -0.13553 0.01652 -0.00014 0.22570 -0.13409 60 4YY -0.12323 -0.00039 -0.00008 -0.05798 -0.13259 61 4ZZ 0.01567 0.17088 -0.00026 0.20088 -0.00697 62 4XY -0.04489 -0.00622 0.00002 -0.02898 0.00966 63 4XZ -0.00005 -0.00006 -0.08478 -0.00011 -0.00003 64 4YZ -0.00002 0.00008 0.09787 0.00007 -0.00005 65 7 C 1S 0.00000 0.00000 0.00005 -0.05310 -0.08609 66 2S -0.00001 0.00001 0.00085 -0.87972 -1.36257 67 2PX -0.00001 0.00000 0.00001 0.10015 -0.14912 68 2PY -0.08572 0.10396 -0.00007 -0.00001 0.00002 69 2PZ 0.00001 -0.00002 -0.14517 -0.00010 -0.00012 70 3S 0.00002 -0.00004 -0.00100 1.52138 3.63060 71 3PX 0.00007 0.00002 0.00079 -0.17526 0.07968 72 3PY 0.58310 0.19815 -0.00007 0.00004 -0.00011 73 3PZ -0.00010 0.00054 1.12565 0.00123 0.00059 74 4XX 0.00000 0.00003 0.00025 -0.33787 0.02671 75 4YY 0.00000 -0.00003 0.00019 -0.00901 -0.05104 76 4ZZ 0.00000 -0.00001 -0.00020 0.12138 -0.10063 77 4XY -0.00408 0.12269 -0.00009 0.00005 -0.00001 78 4XZ -0.00002 0.00010 0.14570 0.00038 -0.00008 79 4YZ -0.00013 -0.00009 -0.00002 -0.00003 -0.00004 80 8 H 1S -0.00002 0.00013 0.21355 0.00435 -0.39346 81 2S -0.00003 0.00006 0.25416 -0.50090 -0.55163 82 9 H 1S 0.00003 -0.00015 -0.21352 0.00381 -0.39363 83 2S 0.00002 -0.00003 -0.25324 -0.50134 -0.55220 51 52 53 54 55 V V V V V Eigenvalues -- 1.34426 1.38942 1.40198 1.45633 1.51159 1 1 C 1S -0.01912 -0.00007 0.00000 0.00001 0.00013 2 2S -0.06293 -0.00039 -0.00001 0.00036 -0.15917 3 2PX 0.06656 0.00027 0.00011 0.00011 -0.05441 4 2PY 0.07867 0.00034 -0.00001 0.00013 -0.11454 5 2PZ 0.00005 -0.04372 0.02823 0.18968 0.00011 6 3S 0.43485 0.00220 -0.00044 -0.00017 -0.72211 7 3PX 0.22780 0.00049 0.00002 0.00057 -0.39246 8 3PY 1.76214 0.00670 0.00061 -0.00062 1.10344 9 3PZ 0.00131 -0.21522 -0.07218 -0.04643 0.00036 10 4XX -0.10609 -0.00039 -0.00013 0.00012 -0.19963 11 4YY 0.02434 0.00013 -0.00003 0.00011 0.03595 12 4ZZ 0.02078 0.00004 0.00014 -0.00020 0.10120 13 4XY -0.09202 -0.00019 -0.00015 -0.00013 0.09758 14 4XZ 0.00036 -0.19739 0.41847 0.26491 0.00001 15 4YZ 0.00028 -0.05016 0.18600 -0.55727 -0.00059 16 2 H 1S 0.30621 0.00119 0.00013 -0.00029 0.53567 17 2S 0.39096 0.00151 0.00026 -0.00021 0.43867 18 3 C 1S 0.01912 0.00007 0.00000 0.00001 0.00013 19 2S 0.06294 0.00036 -0.00007 0.00017 -0.15920 20 2PX -0.06654 -0.00030 0.00006 0.00000 -0.05438 21 2PY 0.07868 0.00033 0.00003 -0.00016 0.11456 22 2PZ -0.00019 0.04376 0.02822 0.18968 0.00025 23 3S -0.43483 -0.00264 -0.00031 0.00079 -0.72190 24 3PX -0.22735 -0.00041 0.00006 0.00075 -0.39280 25 3PY 1.76222 0.00629 0.00011 0.00159 -1.10335 26 3PZ -0.00079 0.21520 -0.07223 -0.04648 -0.00048 27 4XX 0.10606 0.00025 -0.00013 0.00013 -0.19965 28 4YY -0.02430 -0.00009 0.00003 -0.00012 0.03599 29 4ZZ -0.02078 0.00000 0.00010 0.00005 0.10120 30 4XY -0.09205 -0.00030 0.00001 -0.00008 -0.09751 31 4XZ -0.00070 0.19752 0.41837 0.26503 0.00029 32 4YZ 0.00001 -0.05014 -0.18610 0.55721 0.00066 33 4 H 1S -0.30623 -0.00100 -0.00003 -0.00072 0.53564 34 2S -0.39097 -0.00145 -0.00002 -0.00072 0.43867 35 5 O 1S 0.00615 0.00003 -0.00002 -0.00006 0.04127 36 2S 0.27348 0.00112 -0.00019 -0.00054 0.41292 37 2PX 0.55748 0.00165 0.00007 0.00031 -0.18277 38 2PY 0.05839 0.00009 0.00000 0.00020 -0.22413 39 2PZ -0.00048 0.10618 -0.09613 0.08484 -0.00006 40 3S -0.47090 -0.00203 0.00058 0.00210 -1.44293 41 3PX -1.74003 -0.00529 -0.00015 -0.00127 0.86830 42 3PY -0.40992 -0.00108 -0.00015 -0.00131 1.01811 43 3PZ 0.00113 -0.25316 0.32024 -0.25463 0.00013 44 4XX 0.19480 0.00074 0.00005 -0.00024 0.28174 45 4YY 0.00055 -0.00001 -0.00012 -0.00009 -0.06766 46 4ZZ -0.00249 0.00008 -0.00011 -0.00017 0.16274 47 4XY -0.08238 -0.00037 0.00001 -0.00022 0.24213 48 4XZ 0.00112 -0.35091 -0.31030 0.00016 0.00000 49 4YZ 0.00065 -0.21192 0.24074 0.05984 0.00027 50 6 O 1S -0.00615 -0.00002 -0.00002 -0.00009 0.04127 51 2S -0.27349 -0.00104 -0.00033 -0.00125 0.41283 52 2PX -0.55745 -0.00181 -0.00014 0.00004 -0.18273 53 2PY 0.05850 0.00017 0.00002 -0.00037 0.22416 54 2PZ 0.00052 -0.10619 -0.09611 0.08485 0.00006 55 3S 0.47093 0.00163 0.00082 0.00372 -1.44269 56 3PX 1.73990 0.00594 0.00056 -0.00036 0.86814 57 3PY -0.41028 -0.00146 -0.00005 0.00158 -1.01825 58 3PZ -0.00128 0.25320 0.32018 -0.25468 -0.00046 59 4XX -0.19483 -0.00061 -0.00007 -0.00061 0.28162 60 4YY -0.00052 -0.00005 -0.00004 -0.00027 -0.06759 61 4ZZ 0.00249 -0.00005 -0.00016 -0.00016 0.16274 62 4XY -0.08232 -0.00055 0.00001 0.00020 -0.24223 63 4XZ -0.00100 0.35080 -0.31045 0.00009 0.00000 64 4YZ 0.00078 -0.21209 -0.24063 -0.05977 0.00022 65 7 C 1S 0.00000 -0.00001 0.00001 0.00003 -0.02562 66 2S -0.00002 -0.00022 0.00001 0.00045 -0.34298 67 2PX -0.00003 0.00007 -0.00007 -0.00040 0.31220 68 2PY -0.19499 -0.00061 -0.00004 -0.00001 -0.00003 69 2PZ 0.00006 -0.00001 -0.03943 -0.13822 -0.00017 70 3S 0.00000 0.00097 -0.00044 -0.00368 2.80151 71 3PX -0.00015 0.00003 0.00010 -0.00020 0.20073 72 3PY -1.20859 -0.00381 -0.00024 -0.00016 -0.00005 73 3PZ -0.00034 0.00005 -0.07006 0.78258 -0.00022 74 4XX -0.00004 -0.00009 -0.00030 0.00009 -0.31129 75 4YY 0.00004 0.00001 0.00015 -0.00031 0.37548 76 4ZZ 0.00000 0.00008 0.00013 0.00014 -0.02073 77 4XY -0.19031 -0.00039 -0.00003 -0.00004 0.00010 78 4XZ 0.00000 0.00004 -0.14191 0.03634 0.00009 79 4YZ -0.00180 0.58377 -0.00005 -0.00007 -0.00024 80 8 H 1S -0.00001 -0.00007 -0.01951 0.08856 -0.14142 81 2S -0.00016 -0.00011 0.09405 0.34311 -0.38762 82 9 H 1S 0.00001 -0.00007 0.01976 -0.08816 -0.14139 83 2S 0.00014 -0.00019 -0.09387 -0.34228 -0.38766 56 57 58 59 60 V V V V V Eigenvalues -- 1.57588 1.69490 1.70469 1.89268 1.90805 1 1 C 1S 0.00001 -0.03366 -0.00617 0.01186 -0.01364 2 2S 0.00027 -0.60705 -0.01153 0.27210 -0.14406 3 2PX -0.00001 -0.01139 -0.06886 0.09718 0.07547 4 2PY 0.00004 -0.06340 -0.05514 0.02229 0.26674 5 2PZ -0.11255 0.00000 0.00008 0.00001 0.00005 6 3S -0.00111 5.18035 0.58815 -0.28177 2.11366 7 3PX 0.00104 -2.91832 -0.16595 0.34943 -1.09140 8 3PY -0.00189 2.55980 -0.23326 -0.14020 1.55466 9 3PZ 0.13229 0.00015 -0.00022 -0.00012 0.00026 10 4XX 0.00021 0.02067 0.13903 -0.10359 -0.05892 11 4YY -0.00005 0.01731 0.03910 -0.06760 0.07115 12 4ZZ -0.00014 0.05511 -0.21922 0.22951 -0.00552 13 4XY 0.00003 -0.08427 0.02551 -0.57799 0.20174 14 4XZ -0.38996 0.00003 0.00025 -0.00003 -0.00003 15 4YZ 0.02672 -0.00008 -0.00018 -0.00024 0.00010 16 2 H 1S -0.00053 0.24302 -0.13485 -0.40327 0.37463 17 2S -0.00069 1.04166 -0.09987 0.01720 0.48948 18 3 C 1S -0.00001 0.03366 -0.00620 0.01187 0.01363 19 2S -0.00008 0.60704 -0.01204 0.27220 0.14372 20 2PX 0.00007 0.01132 -0.06886 0.09713 -0.07547 21 2PY -0.00013 -0.06336 0.05522 -0.02200 0.26681 22 2PZ 0.11254 0.00003 0.00011 0.00003 0.00003 23 3S 0.00178 -5.17981 0.59259 -0.28412 -2.11333 24 3PX -0.00050 2.91882 -0.16838 0.35065 1.09142 25 3PY -0.00064 2.55930 0.23108 0.14181 1.55420 26 3PZ -0.13229 0.00062 -0.00010 0.00013 0.00021 27 4XX -0.00005 -0.02060 0.13903 -0.10324 0.05909 28 4YY 0.00000 -0.01724 0.03912 -0.06797 -0.07111 29 4ZZ 0.00008 -0.05529 -0.21917 0.22950 0.00524 30 4XY 0.00002 -0.08431 -0.02546 0.57824 0.20113 31 4XZ 0.38996 0.00007 0.00032 0.00009 0.00011 32 4YZ 0.02658 0.00017 0.00020 0.00007 0.00020 33 4 H 1S -0.00007 -0.24312 -0.13464 -0.40369 -0.37425 34 2S 0.00019 -1.04176 -0.09897 0.01668 -0.48947 35 5 O 1S -0.00003 -0.07904 0.06551 -0.01526 0.00715 36 2S -0.00034 -1.19203 0.87862 0.30082 -0.29952 37 2PX -0.00002 0.00587 -0.01093 0.18012 0.14137 38 2PY 0.00007 0.15992 -0.02602 -0.09179 0.31113 39 2PZ 0.03270 -0.00001 0.00001 -0.00015 0.00006 40 3S 0.00084 4.09188 -2.99626 -0.35345 0.72161 41 3PX -0.00028 0.45569 0.02491 0.25642 -0.00253 42 3PY -0.00043 -1.06142 0.83679 0.17765 -0.58920 43 3PZ 0.11685 0.00014 -0.00016 0.00047 -0.00016 44 4XX -0.00007 -0.28478 0.35300 -0.05611 -0.44774 45 4YY -0.00006 -0.59190 0.46599 0.14032 0.41836 46 4ZZ -0.00013 0.02136 -0.21597 0.00967 -0.03943 47 4XY -0.00008 0.04608 -0.05729 0.06310 -0.20771 48 4XZ -0.23393 0.00001 -0.00006 -0.00037 0.00009 49 4YZ 0.43401 0.00014 0.00003 -0.00061 0.00035 50 6 O 1S -0.00003 0.07910 0.06545 -0.01526 -0.00714 51 2S -0.00023 1.19280 0.87764 0.30113 0.29913 52 2PX 0.00017 -0.00584 -0.01092 0.18006 -0.14146 53 2PY -0.00018 0.15995 0.02589 0.09204 0.31106 54 2PZ -0.03272 0.00009 0.00000 -0.00016 0.00007 55 3S 0.00108 -4.09448 -2.99287 -0.35431 -0.72098 56 3PX -0.00056 -0.45590 0.02512 0.25627 0.00208 57 3PY 0.00081 -1.06210 -0.83592 -0.17833 -0.58894 58 3PZ -0.11681 -0.00047 -0.00026 0.00050 -0.00017 59 4XX -0.00025 0.28512 0.35281 -0.05565 0.44772 60 4YY -0.00008 0.59227 0.46546 0.13993 -0.41846 61 4ZZ 0.00010 -0.02153 -0.21595 0.00970 0.03940 62 4XY 0.00015 0.04619 0.05728 -0.06334 -0.20790 63 4XZ 0.23401 0.00001 0.00001 -0.00030 -0.00012 64 4YZ 0.43396 0.00018 0.00014 0.00066 0.00009 65 7 C 1S 0.00001 -0.00002 -0.06190 -0.02751 0.00002 66 2S 0.00017 -0.00037 -0.87545 -0.34056 0.00022 67 2PX -0.00017 -0.00001 0.03869 0.03307 -0.00004 68 2PY 0.00007 -0.31482 0.00013 -0.00003 -0.11651 69 2PZ 0.00001 -0.00004 -0.00005 -0.00016 0.00000 70 3S -0.00154 0.00152 3.52148 1.34358 -0.00093 71 3PX -0.00015 0.00037 1.09619 0.18315 -0.00011 72 3PY -0.00008 -0.64055 0.00010 0.00005 0.20955 73 3PZ -0.00006 0.00015 -0.00031 -0.00158 0.00027 74 4XX 0.00016 0.00006 0.24545 -0.29446 0.00021 75 4YY -0.00018 0.00007 0.07438 0.21064 -0.00016 76 4ZZ 0.00000 -0.00013 -0.30734 0.08137 -0.00005 77 4XY -0.00018 -0.11253 0.00002 0.00018 0.34721 78 4XZ -0.00002 -0.00002 -0.00016 0.00066 -0.00004 79 4YZ -0.24153 0.00033 0.00004 -0.00001 0.00005 80 8 H 1S 0.00007 -0.00003 -0.18754 -0.11112 0.00018 81 2S 0.00017 -0.00006 -0.26536 -0.14445 0.00017 82 9 H 1S 0.00008 -0.00012 -0.18749 -0.10984 -0.00001 83 2S 0.00023 -0.00020 -0.26551 -0.14364 0.00003 61 62 63 64 65 V V V V V Eigenvalues -- 1.93534 1.97312 1.98176 2.04103 2.18563 1 1 C 1S 0.01490 -0.00002 -0.00822 0.00999 0.05038 2 2S 0.32542 -0.00027 0.12430 0.15404 0.44065 3 2PX -0.30115 0.00056 -0.07318 -0.03443 -0.09039 4 2PY -0.02801 -0.00018 0.21056 0.21440 0.28625 5 2PZ 0.00004 0.02019 0.00006 0.00005 0.00032 6 3S -0.07009 -0.00038 0.73374 -0.06321 -0.59930 7 3PX 0.28923 0.00022 -0.43227 -0.10809 0.51637 8 3PY -0.14107 -0.00011 0.45023 -0.19615 -0.44777 9 3PZ -0.00003 0.03770 0.00003 0.00000 0.00037 10 4XX -0.40115 0.00024 -0.14348 0.40382 0.01986 11 4YY 0.09326 0.00024 0.15564 -0.45222 -0.38106 12 4ZZ 0.30663 -0.00059 0.04526 0.16647 0.53856 13 4XY 0.14389 -0.00098 0.13948 0.10115 0.09127 14 4XZ -0.00009 -0.15904 0.00016 -0.00005 -0.00150 15 4YZ 0.00003 0.00360 0.00024 -0.00005 -0.00075 16 2 H 1S 0.17096 -0.00092 0.19715 0.09045 0.15441 17 2S -0.22120 0.00029 0.14614 -0.03843 -0.28810 18 3 C 1S 0.01490 -0.00003 0.00821 0.00999 0.05039 19 2S 0.32545 -0.00038 -0.12439 0.15406 0.44081 20 2PX -0.30117 0.00061 0.07323 -0.03450 -0.09054 21 2PY 0.02810 0.00016 0.21055 -0.21437 -0.28620 22 2PZ 0.00002 0.02019 -0.00001 0.00000 0.00022 23 3S -0.07033 0.00046 -0.73364 -0.06339 -0.60012 24 3PX 0.28939 -0.00031 0.43227 -0.10794 0.51683 25 3PY 0.14116 -0.00055 0.45007 0.19631 0.44806 26 3PZ -0.00003 0.03770 0.00011 0.00001 0.00045 27 4XX -0.40122 0.00027 0.14359 0.40377 0.01970 28 4YY 0.09332 0.00023 -0.15569 -0.45217 -0.38104 29 4ZZ 0.30665 -0.00061 -0.04533 0.16648 0.53872 30 4XY -0.14373 0.00102 0.13927 -0.10137 -0.09133 31 4XZ -0.00011 -0.15905 -0.00006 -0.00005 -0.00148 32 4YZ -0.00003 -0.00351 0.00026 -0.00009 0.00062 33 4 H 1S 0.17091 -0.00081 -0.19707 0.09042 0.15441 34 2S -0.22125 0.00055 -0.14613 -0.03848 -0.28824 35 5 O 1S 0.00900 -0.00006 -0.02419 0.02083 0.02227 36 2S 0.52240 -0.00071 0.08337 0.30154 -0.16841 37 2PX 0.06366 0.00039 -0.21668 -0.27469 0.04891 38 2PY -0.14235 0.00012 -0.13891 -0.07465 0.13026 39 2PZ 0.00039 0.18572 0.00005 0.00018 0.00008 40 3S -1.15668 0.00222 0.31409 -0.90123 -0.05289 41 3PX -0.05297 -0.00036 0.37450 0.43817 0.27597 42 3PY 0.38904 -0.00070 -0.01004 0.37265 0.01610 43 3PZ -0.00106 -0.55112 -0.00005 -0.00054 -0.00047 44 4XX -0.12056 0.00029 -0.20002 -0.00225 0.03931 45 4YY 0.17587 -0.00021 0.01771 0.08341 0.00211 46 4ZZ 0.22249 -0.00057 0.16522 0.06253 0.00008 47 4XY -0.10172 0.00055 -0.36046 -0.18543 0.01340 48 4XZ 0.00046 0.20870 0.00009 0.00026 -0.00215 49 4YZ 0.00091 0.49184 0.00015 0.00045 -0.00031 50 6 O 1S 0.00901 -0.00005 0.02420 0.02083 0.02228 51 2S 0.52242 -0.00091 -0.08343 0.30159 -0.16849 52 2PX 0.06366 0.00050 0.21659 -0.27470 0.04882 53 2PY 0.14234 -0.00029 -0.13896 0.07474 -0.13031 54 2PZ 0.00042 0.18570 -0.00012 0.00020 0.00007 55 3S -1.15683 0.00269 -0.31401 -0.90136 -0.05300 56 3PX -0.05302 -0.00048 -0.37455 0.43812 0.27593 57 3PY -0.38909 0.00105 -0.00992 -0.37282 -0.01616 58 3PZ -0.00114 -0.55107 0.00019 -0.00064 -0.00051 59 4XX -0.12047 0.00022 0.19989 -0.00213 0.03941 60 4YY 0.17581 0.00000 -0.01760 0.08330 0.00211 61 4ZZ 0.22248 -0.00077 -0.16523 0.06254 -0.00003 62 4XY 0.10179 -0.00064 -0.36049 0.18545 -0.01343 63 4XZ 0.00045 0.20854 -0.00024 0.00030 -0.00219 64 4YZ -0.00096 -0.49181 0.00031 -0.00049 0.00026 65 7 C 1S -0.05398 0.00011 0.00000 -0.04200 -0.03179 66 2S -0.35365 0.00033 0.00007 0.06667 -0.57975 67 2PX 0.04082 -0.00018 0.00005 0.22919 -0.03696 68 2PY -0.00001 0.00007 0.33524 -0.00004 0.00003 69 2PZ 0.00017 0.13905 0.00001 0.00007 -0.00001 70 3S 1.83430 -0.00344 -0.00018 1.42017 1.36854 71 3PX 0.48939 -0.00004 -0.00008 -0.17482 0.91182 72 3PY -0.00011 -0.00010 -0.16672 -0.00001 -0.00009 73 3PZ 0.00264 1.36259 -0.00021 0.00114 -0.00030 74 4XX 0.39955 -0.00121 -0.00013 -0.34635 0.38314 75 4YY -0.54033 0.00125 0.00010 -0.10736 0.37779 76 4ZZ 0.17728 -0.00019 0.00003 0.50431 -0.74361 77 4XY -0.00013 -0.00010 -0.67725 0.00007 -0.00002 78 4XZ -0.00107 -0.56357 0.00004 -0.00031 -0.00218 79 4YZ -0.00006 0.00010 0.00039 -0.00009 0.00009 80 8 H 1S -0.33764 0.64815 -0.00009 -0.36221 0.21085 81 2S -0.09131 0.31231 -0.00004 -0.14913 -0.06477 82 9 H 1S -0.34007 -0.64653 0.00011 -0.36358 0.20948 83 2S -0.09272 -0.31197 0.00005 -0.14944 -0.06429 66 67 68 69 70 V V V V V Eigenvalues -- 2.20268 2.21278 2.21968 2.36803 2.42630 1 1 C 1S -0.04451 0.00026 0.00016 -0.00002 0.00003 2 2S -0.57495 0.00315 0.00116 -0.00018 0.00007 3 2PX 0.24111 -0.00122 0.00000 0.00011 0.00009 4 2PY 0.02764 -0.00042 0.00110 0.00007 0.00013 5 2PZ 0.00047 0.08026 -0.07430 0.09893 0.04850 6 3S 2.45699 -0.01585 -0.00114 0.00112 -0.00059 7 3PX -1.04115 0.00698 0.00138 -0.00054 0.00048 8 3PY 1.12762 -0.00757 -0.00092 0.00052 -0.00024 9 3PZ 0.00083 0.15645 -0.11416 0.39306 0.09207 10 4XX 0.49354 -0.00250 0.00029 0.00011 -0.00018 11 4YY 0.01322 -0.00042 -0.00143 0.00010 -0.00006 12 4ZZ -0.58796 0.00324 0.00175 -0.00021 0.00028 13 4XY 0.08036 -0.00077 0.00004 0.00006 0.00006 14 4XZ 0.00007 0.00069 0.41631 -0.52875 -0.29336 15 4YZ 0.00284 0.55911 0.18461 0.42265 -0.05525 16 2 H 1S -0.08396 0.00006 0.00041 -0.00008 0.00008 17 2S 0.38861 -0.00257 -0.00075 0.00026 -0.00021 18 3 C 1S 0.04450 -0.00026 0.00021 0.00001 0.00003 19 2S 0.57480 -0.00312 0.00174 0.00010 0.00005 20 2PX -0.24105 0.00125 -0.00025 0.00002 0.00009 21 2PY 0.02777 -0.00040 -0.00105 0.00013 -0.00019 22 2PZ -0.00041 -0.08010 -0.07448 -0.09892 0.04851 23 3S -2.45682 0.01588 -0.00349 -0.00112 -0.00035 24 3PX 1.04129 -0.00695 0.00235 0.00054 0.00041 25 3PY 1.12723 -0.00746 0.00200 0.00058 0.00008 26 3PZ -0.00039 -0.15620 -0.11450 -0.39305 0.09213 27 4XX -0.49352 0.00251 -0.00026 -0.00020 -0.00017 28 4YY -0.01314 0.00020 -0.00137 -0.00018 -0.00002 29 4ZZ 0.58781 -0.00305 0.00233 0.00032 0.00025 30 4XY 0.08055 -0.00070 -0.00005 0.00004 0.00003 31 4XZ -0.00054 -0.00149 0.41624 0.52884 -0.29347 32 4YZ 0.00289 0.55953 -0.18343 0.42253 0.05534 33 4 H 1S 0.08389 -0.00020 0.00049 -0.00012 0.00010 34 2S -0.38853 0.00259 -0.00109 -0.00014 -0.00020 35 5 O 1S -0.02502 0.00016 0.00005 -0.00001 -0.00004 36 2S 0.23944 -0.00075 -0.00071 -0.00001 -0.00028 37 2PX 0.22080 -0.00112 0.00031 0.00005 -0.00002 38 2PY -0.16664 0.00079 0.00037 -0.00001 -0.00002 39 2PZ 0.00025 0.03560 -0.02026 -0.08472 0.06170 40 3S 0.39717 -0.00386 0.00082 0.00037 0.00115 41 3PX -0.02755 -0.00028 0.00098 0.00015 0.00038 42 3PY 0.06374 0.00021 -0.00014 -0.00005 -0.00037 43 3PZ -0.00099 -0.16247 0.09614 0.34887 -0.28853 44 4XX -0.24181 0.00153 0.00012 -0.00019 0.00013 45 4YY -0.04343 0.00030 -0.00009 -0.00012 0.00011 46 4ZZ 0.30748 -0.00176 0.00003 0.00026 -0.00042 47 4XY 0.05995 -0.00010 0.00033 -0.00012 -0.00011 48 4XZ 0.00100 0.26786 0.64189 0.21284 -0.16045 49 4YZ 0.00182 0.32957 0.09437 -0.44785 0.52060 50 6 O 1S 0.02501 -0.00016 0.00007 -0.00001 -0.00003 51 2S -0.23942 0.00081 -0.00099 -0.00011 -0.00026 52 2PX -0.22085 0.00113 0.00009 -0.00002 -0.00002 53 2PY -0.16656 0.00079 -0.00053 -0.00005 0.00000 54 2PZ -0.00025 -0.03558 -0.02035 0.08474 0.06169 55 3S -0.39702 0.00378 0.00052 0.00013 0.00112 56 3PX 0.02750 0.00032 0.00105 -0.00018 0.00039 57 3PY 0.06376 0.00020 0.00021 0.00025 0.00042 58 3PZ 0.00088 0.16234 0.09654 -0.34892 -0.28847 59 4XX 0.24183 -0.00157 0.00042 0.00018 0.00009 60 4YY 0.04340 -0.00034 -0.00006 0.00029 0.00026 61 4ZZ -0.30750 0.00182 -0.00034 -0.00051 -0.00052 62 4XY 0.05989 -0.00003 -0.00039 -0.00006 0.00016 63 4XZ -0.00169 -0.26929 0.64126 -0.21292 -0.16047 64 4YZ 0.00198 0.32992 -0.09373 -0.44790 -0.52051 65 7 C 1S 0.00001 0.00000 -0.00009 0.00001 0.00000 66 2S 0.00009 -0.00003 -0.00207 -0.00001 -0.00007 67 2PX 0.00000 0.00000 -0.00025 -0.00005 -0.00011 68 2PY 0.05695 -0.00018 0.00004 0.00011 -0.00001 69 2PZ 0.00000 -0.00001 0.00380 0.00000 -0.03560 70 3S -0.00028 0.00010 0.00413 -0.00030 -0.00014 71 3PX -0.00017 -0.00001 0.00295 -0.00011 -0.00020 72 3PY -0.02608 0.00031 -0.00002 0.00011 -0.00003 73 3PZ -0.00008 -0.00029 0.16349 0.00003 0.17067 74 4XX -0.00010 -0.00006 0.00151 -0.00006 0.00035 75 4YY -0.00001 -0.00007 0.00139 0.00006 0.00009 76 4ZZ 0.00012 0.00013 -0.00280 0.00001 -0.00040 77 4XY -0.08314 0.00091 -0.00008 -0.00002 -0.00008 78 4XZ -0.00022 -0.00038 0.42557 0.00002 0.88093 79 4YZ 0.00381 0.70159 0.00077 -0.37237 -0.00009 80 8 H 1S 0.00005 0.00008 -0.13766 -0.00001 -0.37941 81 2S -0.00005 -0.00018 0.12742 0.00004 0.22995 82 9 H 1S -0.00009 -0.00013 0.13917 0.00002 0.37923 83 2S 0.00008 0.00015 -0.12784 0.00000 -0.22993 71 72 73 74 75 V V V V V Eigenvalues -- 2.54795 2.55006 2.67393 2.73093 2.73604 1 1 C 1S 0.03763 -0.00004 0.01221 0.09722 0.02386 2 2S -0.32223 0.00021 -0.03285 -0.34958 -0.17867 3 2PX 0.30600 -0.00022 0.27280 0.29325 0.34291 4 2PY 0.13616 0.00002 0.37248 -0.46954 0.19119 5 2PZ 0.00006 0.03097 0.00004 0.00000 0.00012 6 3S -0.53749 0.00133 -0.87616 -3.94978 -0.54286 7 3PX 0.42769 -0.00064 0.83893 1.21527 0.19382 8 3PY -0.05542 0.00051 -0.09930 -1.77328 0.19809 9 3PZ 0.00002 -0.01495 -0.00003 -0.00008 0.00005 10 4XX -0.36278 0.00008 -0.49559 0.08258 -0.12659 11 4YY 0.13976 0.00000 0.57910 -0.79160 -0.05153 12 4ZZ 0.38342 -0.00018 0.06983 0.79695 0.19475 13 4XY 0.05664 -0.00004 -0.12645 0.19130 -0.34882 14 4XZ 0.00031 0.40472 -0.00006 -0.00006 -0.00013 15 4YZ 0.00043 0.58333 -0.00014 -0.00020 -0.00009 16 2 H 1S 0.14238 -0.00006 -0.05445 0.23058 -0.03909 17 2S -0.15076 0.00024 -0.13913 -0.53613 0.08913 18 3 C 1S 0.03763 -0.00002 -0.01220 -0.09728 0.02362 19 2S -0.32226 0.00034 0.03278 0.35001 -0.17778 20 2PX 0.30601 -0.00032 -0.27261 -0.29420 0.34217 21 2PY -0.13625 0.00028 0.37249 -0.46899 -0.19251 22 2PZ 0.00000 -0.03097 0.00003 -0.00010 0.00009 23 3S -0.53748 -0.00039 0.87602 3.95106 -0.53314 24 3PX 0.42770 -0.00006 -0.83891 -1.21619 0.19086 25 3PY 0.05528 0.00045 -0.09916 -1.77252 -0.20253 26 3PZ 0.00014 0.01494 -0.00003 -0.00039 0.00001 27 4XX -0.36283 0.00052 0.49549 -0.08220 -0.12675 28 4YY 0.13981 -0.00042 -0.57905 0.79165 -0.04959 29 4ZZ 0.38342 -0.00030 -0.06978 -0.79743 0.19276 30 4XY -0.05653 0.00011 -0.12667 0.19071 0.34937 31 4XZ -0.00048 -0.40454 0.00004 0.00016 -0.00014 32 4YZ 0.00040 0.58342 -0.00028 0.00020 0.00015 33 4 H 1S 0.14240 -0.00021 0.05445 -0.23049 -0.03969 34 2S -0.15075 0.00000 0.13916 0.53593 0.09046 35 5 O 1S -0.06694 0.00007 0.05766 0.01286 -0.04241 36 2S -0.89021 0.00072 0.74699 0.58421 -0.12425 37 2PX 0.01103 0.00002 -0.03709 0.07838 -0.01330 38 2PY 0.06717 -0.00001 -0.00535 -0.07448 -0.09725 39 2PZ 0.00001 0.00702 0.00000 0.00000 0.00001 40 3S 2.90803 -0.00245 -2.44783 -1.69992 0.76586 41 3PX 0.16904 0.00000 -0.09940 -0.70613 0.46335 42 3PY -1.20309 0.00102 0.94687 0.57505 0.10061 43 3PZ 0.00014 -0.08036 -0.00031 -0.00005 0.00012 44 4XX 0.08017 -0.00002 -0.14990 -0.26091 0.71890 45 4YY 0.31833 -0.00032 -0.33336 -0.01698 -0.62701 46 4ZZ -0.72702 0.00069 0.61146 0.30207 -0.29742 47 4XY -0.00060 -0.00002 -0.13922 0.19806 -0.03516 48 4XZ -0.00043 -0.54847 0.00008 -0.00011 -0.00013 49 4YZ -0.00045 -0.06301 0.00033 0.00001 -0.00009 50 6 O 1S -0.06694 0.00004 -0.05767 -0.01275 -0.04243 51 2S -0.89015 0.00078 -0.74709 -0.58392 -0.12555 52 2PX 0.01102 -0.00003 0.03708 -0.07836 -0.01349 53 2PY -0.06717 0.00009 -0.00534 -0.07472 0.09707 54 2PZ -0.00003 -0.00702 0.00000 -0.00001 0.00003 55 3S 2.90789 -0.00246 2.44823 1.69806 0.76954 56 3PX 0.16929 -0.00028 0.09969 0.70516 0.46516 57 3PY 1.20299 -0.00099 0.94694 0.57517 -0.09949 58 3PZ 0.00051 0.08038 0.00044 0.00016 0.00010 59 4XX 0.08014 -0.00017 0.15000 0.25919 0.71954 60 4YY 0.31831 -0.00012 0.33331 0.01849 -0.62706 61 4ZZ -0.72697 0.00050 -0.61159 -0.30135 -0.29803 62 4XY 0.00066 -0.00008 -0.13918 0.19794 0.03540 63 4XZ 0.00050 0.54848 -0.00012 0.00013 -0.00010 64 4YZ 0.00058 -0.06308 0.00046 0.00009 0.00003 65 7 C 1S 0.08066 -0.00007 0.00000 0.00000 -0.00387 66 2S -0.40787 0.00033 0.00001 -0.00021 0.16403 67 2PX -0.59560 0.00050 0.00006 -0.00012 0.10818 68 2PY 0.00005 -0.00006 0.67954 0.16707 0.00009 69 2PZ 0.00025 0.00000 0.00005 0.00001 -0.00002 70 3S -2.27286 0.00193 -0.00014 0.00005 -0.02085 71 3PX -0.83517 0.00070 0.00007 -0.00026 0.20270 72 3PY 0.00009 0.00018 0.69770 -0.10105 -0.00026 73 3PZ 0.00048 0.00001 0.00006 -0.00003 -0.00020 74 4XX -0.36539 0.00026 0.00023 -0.00064 0.50294 75 4YY -0.09430 0.00019 -0.00027 0.00075 -0.59078 76 4ZZ 0.63614 -0.00060 0.00004 -0.00011 0.08265 77 4XY 0.00001 0.00008 0.85209 0.03455 -0.00023 78 4XZ 0.00009 -0.00011 0.00009 -0.00001 -0.00028 79 4YZ -0.00036 -0.37447 -0.00025 -0.00012 -0.00007 80 8 H 1S -0.00789 0.00006 -0.00002 0.00011 -0.08561 81 2S 0.17992 -0.00018 0.00004 -0.00016 0.12093 82 9 H 1S -0.00832 -0.00002 -0.00001 0.00011 -0.08569 83 2S 0.18000 -0.00015 0.00003 -0.00015 0.12106 76 77 78 79 80 V V V V V Eigenvalues -- 2.85795 2.90601 3.10439 3.92835 4.01696 1 1 C 1S 0.01079 0.00404 0.03154 0.09760 -0.04615 2 2S -0.20950 -0.00630 -0.24984 -0.65010 0.39990 3 2PX 0.33626 0.27164 0.30560 -0.03833 0.09177 4 2PY 0.06437 0.42187 0.25398 -0.02901 -0.09328 5 2PZ 0.00002 0.00011 0.00007 -0.00004 0.00002 6 3S -0.62000 0.00582 -0.86023 -0.81222 -2.88113 7 3PX 0.36215 0.40378 0.88533 0.36343 2.02552 8 3PY 0.23013 0.22763 0.31107 0.04105 -0.96006 9 3PZ 0.00005 0.00013 0.00022 0.00009 0.00004 10 4XX -0.44961 -0.50232 -0.29000 0.44374 -0.26905 11 4YY 0.20159 0.60786 0.24958 0.37155 -0.31540 12 4ZZ 0.12211 -0.00380 0.18797 0.44498 -0.10177 13 4XY -0.10452 0.52456 -0.86246 0.14224 0.04860 14 4XZ -0.00002 -0.00006 -0.00025 0.00001 -0.00001 15 4YZ 0.00001 0.00012 -0.00004 0.00002 -0.00002 16 2 H 1S 0.05368 0.23033 -0.29595 0.03296 -0.00221 17 2S -0.02451 -0.16145 0.06738 0.00991 -0.64172 18 3 C 1S 0.01080 -0.00405 -0.03153 0.09759 0.04616 19 2S -0.20955 0.00635 0.24982 -0.65005 -0.39997 20 2PX 0.33623 -0.27162 -0.30552 -0.03832 -0.09179 21 2PY -0.06433 0.42196 0.25404 0.02904 -0.09326 22 2PZ 0.00003 -0.00001 -0.00006 -0.00003 -0.00003 23 3S -0.62020 -0.00563 0.86016 -0.81235 2.88103 24 3PX 0.36209 -0.40382 -0.88523 0.36350 -2.02577 25 3PY -0.23013 0.22779 0.31124 -0.04108 -0.95963 26 3PZ 0.00003 -0.00010 -0.00019 0.00010 -0.00039 27 4XX -0.44945 0.50265 0.28963 0.44365 0.26910 28 4YY 0.20138 -0.60813 -0.24920 0.37156 0.31541 29 4ZZ 0.12215 0.00375 -0.18794 0.44495 0.10179 30 4XY 0.10487 0.52420 -0.86260 -0.14224 0.04862 31 4XZ -0.00003 0.00023 0.00005 -0.00001 0.00003 32 4YZ -0.00004 -0.00001 -0.00011 -0.00006 0.00001 33 4 H 1S 0.05362 -0.23033 0.29596 0.03295 0.00221 34 2S -0.02448 0.16144 -0.06737 0.00988 0.64177 35 5 O 1S 0.00610 -0.02282 0.00703 -0.36283 0.41880 36 2S 0.08128 0.01436 0.15601 -0.26860 0.51240 37 2PX -0.04056 0.03312 -0.03990 -0.06952 0.04761 38 2PY -0.02917 -0.01920 0.02625 0.14284 -0.18821 39 2PZ -0.00001 0.00000 -0.00002 -0.00002 0.00005 40 3S -0.25149 0.14617 -0.66379 4.14629 -5.38584 41 3PX 1.18655 -0.63913 -1.22874 -0.01792 -0.71196 42 3PY 0.37764 -0.09247 -0.20243 -0.84179 0.91519 43 3PZ 0.00000 0.00008 0.00005 0.00008 -0.00026 44 4XX 0.18491 -0.02776 -0.62359 -1.24816 1.18504 45 4YY -0.16932 -0.01568 0.47527 -1.07097 1.30129 46 4ZZ 0.05189 -0.10921 0.06589 -1.25276 1.54832 47 4XY -0.88251 0.68546 0.42895 0.12659 0.13675 48 4XZ 0.00034 0.00006 -0.00026 0.00002 0.00002 49 4YZ 0.00005 -0.00001 -0.00011 -0.00006 0.00006 50 6 O 1S 0.00610 0.02283 -0.00703 -0.36281 -0.41882 51 2S 0.08129 -0.01440 -0.15598 -0.26859 -0.51243 52 2PX -0.04056 -0.03312 0.03991 -0.06955 -0.04766 53 2PY 0.02918 -0.01922 0.02625 -0.14282 -0.18821 54 2PZ -0.00001 0.00000 0.00003 -0.00004 -0.00007 55 3S -0.25159 -0.14613 0.66373 4.14605 5.38610 56 3PX 1.18647 0.63880 1.22878 -0.01777 0.71217 57 3PY -0.37791 -0.09248 -0.20275 0.84176 0.91510 58 3PZ -0.00008 -0.00010 -0.00012 0.00021 0.00040 59 4XX 0.18520 0.02794 0.62375 -1.24816 -1.18506 60 4YY -0.16962 0.01552 -0.47546 -1.07085 -1.30140 61 4ZZ 0.05192 0.10921 -0.06588 -1.25268 -1.54840 62 4XY 0.88252 0.68525 0.42874 -0.12655 0.13672 63 4XZ 0.00045 0.00007 0.00028 0.00000 0.00000 64 4YZ -0.00009 -0.00003 -0.00021 0.00010 0.00010 65 7 C 1S -0.08242 0.00001 0.00000 -0.11707 0.00000 66 2S 0.29261 -0.00006 0.00001 0.90573 0.00002 67 2PX 0.42690 -0.00012 -0.00002 -0.15626 0.00000 68 2PY -0.00008 -0.45814 -0.36041 0.00002 0.07090 69 2PZ -0.00023 -0.00003 -0.00003 0.00001 0.00001 70 3S 1.99778 -0.00024 0.00011 -1.85701 -0.00006 71 3PX 0.39235 -0.00013 -0.00006 -0.67107 0.00006 72 3PY -0.00008 -0.53649 -0.66660 0.00009 0.55126 73 3PZ -0.00028 -0.00005 -0.00005 0.00064 0.00004 74 4XX -0.30287 -0.00008 -0.00013 -0.54607 -0.00003 75 4YY 0.70151 0.00004 0.00015 -0.35927 0.00001 76 4ZZ -0.48512 0.00006 -0.00003 -0.51376 -0.00001 77 4XY 0.00012 -0.46038 -0.51047 0.00003 -0.09150 78 4XZ -0.00029 -0.00004 -0.00004 0.00001 -0.00001 79 4YZ 0.00012 0.00046 0.00010 0.00001 0.00013 80 8 H 1S 0.00761 0.00000 0.00000 0.21756 0.00000 81 2S -0.18942 0.00001 -0.00001 -0.00504 0.00000 82 9 H 1S 0.00747 0.00000 0.00000 0.21748 0.00001 83 2S -0.18932 0.00002 -0.00001 -0.00533 0.00001 81 82 83 V V V Eigenvalues -- 4.14809 4.29424 4.34226 1 1 C 1S -0.31032 -0.05174 -0.33260 2 2S 2.03734 0.48679 1.95367 3 2PX 0.13209 0.02825 0.16000 4 2PY 0.14031 0.05612 -0.29062 5 2PZ 0.00001 0.00002 0.00000 6 3S 0.34738 0.22861 1.82729 7 3PX 0.18256 0.11754 0.08477 8 3PY 0.04789 -0.21184 0.41456 9 3PZ 0.00005 -0.00006 0.00005 10 4XX -1.31731 -0.31576 -1.44869 11 4YY -1.16486 -0.24790 -1.67977 12 4ZZ -1.14961 -0.20603 -1.19102 13 4XY 0.01522 -0.00716 -0.07842 14 4XZ -0.00002 0.00001 -0.00005 15 4YZ 0.00000 -0.00001 -0.00008 16 2 H 1S 0.20249 0.00354 0.14263 17 2S -0.26589 -0.17196 -0.30360 18 3 C 1S -0.31033 -0.05172 0.33260 19 2S 2.03740 0.48668 -1.95363 20 2PX 0.13206 0.02823 -0.16007 21 2PY -0.14033 -0.05615 -0.29059 22 2PZ -0.00002 0.00000 -0.00006 23 3S 0.34744 0.22854 -1.82731 24 3PX 0.18253 0.11756 -0.08465 25 3PY -0.04794 0.21182 0.41456 26 3PZ 0.00008 0.00001 0.00001 27 4XX -1.31736 -0.31567 1.44863 28 4YY -1.16491 -0.24782 1.67977 29 4ZZ -1.14966 -0.20596 1.19100 30 4XY -0.01518 0.00717 -0.07835 31 4XZ -0.00005 0.00001 0.00005 32 4YZ -0.00004 0.00001 0.00004 33 4 H 1S 0.20249 0.00354 -0.14263 34 2S -0.26590 -0.17193 0.30360 35 5 O 1S -0.15646 0.07379 -0.06008 36 2S -0.23944 -0.06555 0.04660 37 2PX 0.04533 -0.02003 -0.05109 38 2PY 0.05125 -0.07058 0.05670 39 2PZ -0.00003 0.00002 -0.00002 40 3S 2.10793 -0.79661 0.62169 41 3PX 0.17307 -0.04537 -0.31052 42 3PY -0.50939 -0.14380 -0.02763 43 3PZ 0.00017 0.00001 0.00002 44 4XX -0.30167 0.36160 -0.47158 45 4YY -0.47816 0.49063 -0.22513 46 4ZZ -0.59298 0.15650 -0.12359 47 4XY -0.08749 0.18163 0.15530 48 4XZ 0.00006 -0.00005 -0.00008 49 4YZ -0.00007 -0.00010 0.00000 50 6 O 1S -0.15647 0.07379 0.06006 51 2S -0.23945 -0.06555 -0.04662 52 2PX 0.04532 -0.02001 0.05110 53 2PY -0.05126 0.07059 0.05668 54 2PZ -0.00003 0.00003 0.00003 55 3S 2.10800 -0.79666 -0.62145 56 3PX 0.17318 -0.04530 0.31053 57 3PY 0.50936 0.14380 -0.02766 58 3PZ 0.00025 0.00004 -0.00004 59 4XX -0.30166 0.36155 0.47158 60 4YY -0.47822 0.49072 0.22500 61 4ZZ -0.59299 0.15650 0.12352 62 4XY 0.08744 -0.18158 0.15525 63 4XZ 0.00006 -0.00007 0.00009 64 4YZ 0.00010 0.00016 0.00002 65 7 C 1S 0.07448 -0.46666 0.00001 66 2S -0.17235 2.71403 -0.00007 67 2PX -0.07811 -0.18854 0.00000 68 2PY 0.00001 0.00002 -0.01806 69 2PZ 0.00003 0.00007 -0.00001 70 3S -1.65354 2.20712 -0.00012 71 3PX -0.55359 -0.05415 -0.00005 72 3PY 0.00009 -0.00003 -0.26005 73 3PZ 0.00006 0.00012 0.00001 74 4XX 0.11550 -1.89621 0.00005 75 4YY 0.29099 -2.03451 0.00005 76 4ZZ 0.25947 -1.75968 0.00005 77 4XY 0.00002 -0.00002 0.00755 78 4XZ 0.00004 0.00007 0.00000 79 4YZ 0.00000 -0.00003 -0.00001 80 8 H 1S 0.07365 0.10424 0.00001 81 2S 0.10680 -0.52578 0.00003 82 9 H 1S 0.07371 0.10421 0.00000 83 2S 0.10687 -0.52587 0.00000 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 0.34318 4 2PY -0.00922 0.01672 -0.04569 0.43230 5 2PZ 0.00000 0.00000 -0.00002 -0.00001 0.39660 6 3S -0.14245 0.24437 0.07550 0.00021 0.00000 7 3PX -0.02341 0.04643 0.08175 -0.01511 -0.00002 8 3PY -0.00300 -0.00068 -0.01634 0.10157 -0.00005 9 3PZ -0.00001 0.00001 -0.00002 -0.00004 0.26481 10 4XX -0.01794 -0.00068 -0.01496 -0.02059 -0.00001 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 0.00000 14 4XZ 0.00000 0.00000 -0.00001 0.00000 -0.00108 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.01494 16 2 H 1S -0.06804 0.13472 0.18521 -0.18493 -0.00003 17 2S -0.01815 0.04269 0.14337 -0.15503 -0.00002 18 3 C 1S 0.02201 -0.04484 -0.00126 -0.08918 -0.00001 19 2S -0.04484 0.08300 0.00278 0.18013 0.00001 20 2PX -0.00124 0.00274 0.04478 0.01423 -0.00004 21 2PY 0.08918 -0.18013 -0.01432 -0.31166 -0.00008 22 2PZ 0.00000 -0.00001 -0.00002 -0.00009 0.33470 23 3S -0.00737 0.02999 -0.01310 0.14236 0.00005 24 3PX 0.00639 -0.01360 0.03370 0.02573 -0.00005 25 3PY 0.00877 -0.02580 -0.00011 -0.07200 -0.00006 26 3PZ 0.00000 0.00000 -0.00001 -0.00004 0.21835 27 4XX 0.00472 -0.01101 0.00124 -0.01645 0.00000 28 4YY -0.00535 0.01013 -0.00204 0.00646 0.00000 29 4ZZ 0.00211 -0.00446 0.00067 -0.00676 0.00000 30 4XY 0.00075 -0.00191 -0.00967 0.00472 0.00000 31 4XZ 0.00000 0.00000 0.00000 0.00000 0.00618 32 4YZ 0.00000 0.00000 0.00000 0.00000 -0.02007 33 4 H 1S 0.01722 -0.03805 -0.00461 -0.04674 0.00000 34 2S 0.01903 -0.03982 -0.02301 -0.07949 0.00000 35 5 O 1S -0.00189 0.00439 -0.00994 0.00244 -0.00001 36 2S 0.00789 -0.01541 0.02189 -0.01976 0.00002 37 2PX 0.00761 -0.01737 -0.01684 -0.05821 0.00000 38 2PY -0.02384 0.05837 -0.02842 0.05203 0.00000 39 2PZ 0.00000 0.00001 0.00001 0.00004 -0.16146 40 3S -0.00275 -0.00112 0.06595 0.02841 0.00000 41 3PX 0.00531 -0.01027 -0.00698 -0.03674 0.00000 42 3PY -0.01461 0.03916 -0.02545 0.03251 0.00001 43 3PZ 0.00000 0.00001 0.00002 0.00004 -0.15000 44 4XX 0.00078 -0.00054 -0.00238 -0.00200 0.00000 45 4YY 0.00136 -0.00256 -0.00054 -0.00242 0.00000 46 4ZZ 0.00107 -0.00121 -0.00092 -0.00444 0.00000 47 4XY 0.00137 -0.00312 0.00186 -0.00727 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00713 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00187 50 6 O 1S 0.00626 -0.00688 0.03615 0.00987 0.00001 51 2S -0.00901 0.00847 -0.08374 -0.03397 -0.00002 52 2PX -0.06659 0.14035 -0.30582 -0.13838 -0.00005 53 2PY -0.02666 0.05783 -0.12388 -0.04327 -0.00006 54 2PZ -0.00001 0.00004 -0.00007 -0.00003 0.05845 55 3S -0.00073 -0.01556 -0.06843 0.03391 -0.00006 56 3PX -0.03500 0.07083 -0.16325 -0.07395 -0.00002 57 3PY -0.02256 0.04505 -0.08703 -0.03091 -0.00005 58 3PZ -0.00001 0.00003 -0.00005 -0.00001 0.00439 59 4XX -0.00576 0.00963 -0.00054 -0.00938 0.00000 60 4YY -0.00053 0.00115 -0.00680 -0.00070 0.00000 61 4ZZ 0.00347 -0.00494 0.00453 -0.00299 0.00001 62 4XY -0.00601 0.01132 -0.01674 0.00401 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 C 1S -0.00335 0.00693 -0.00844 0.00849 0.00001 66 2S 0.00808 -0.01999 0.02063 -0.02910 -0.00003 67 2PX 0.01516 -0.03649 0.03582 -0.02132 0.00000 68 2PY -0.00240 0.00489 -0.04934 -0.01997 -0.00003 69 2PZ 0.00000 0.00000 -0.00001 0.00001 -0.01955 70 3S 0.01117 -0.01417 0.03347 -0.04306 -0.00002 71 3PX 0.01096 -0.01846 0.02317 -0.01787 0.00005 72 3PY -0.00164 0.00508 -0.04529 -0.00143 -0.00002 73 3PZ 0.00000 0.00001 -0.00001 0.00002 -0.02504 74 4XX -0.00151 0.00384 -0.01231 -0.00203 0.00000 75 4YY 0.00233 -0.00507 0.01137 0.00509 0.00000 76 4ZZ -0.00108 0.00231 -0.00337 -0.00222 0.00000 77 4XY 0.00084 -0.00188 0.00375 -0.00173 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00035 79 4YZ 0.00000 0.00000 0.00001 0.00000 -0.00679 80 8 H 1S -0.00407 0.00941 -0.01754 -0.00644 -0.00534 81 2S -0.00420 0.01022 -0.02233 0.00120 -0.03143 82 9 H 1S -0.00406 0.00938 -0.01750 -0.00644 0.00534 83 2S -0.00419 0.01018 -0.02227 0.00118 0.03152 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 0.00001 -0.00001 -0.00004 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 0.01020 0.00000 16 2 H 1S 0.13010 0.06114 -0.04484 -0.00001 0.00212 17 2S 0.05378 0.03809 -0.03592 0.00000 0.00203 18 3 C 1S -0.00737 0.00639 -0.00878 0.00000 0.00472 19 2S 0.03000 -0.01359 0.02580 -0.00001 -0.01101 20 2PX -0.01314 0.03369 0.00008 -0.00003 0.00125 21 2PY -0.14236 -0.02575 -0.07200 -0.00003 0.01645 22 2PZ -0.00002 0.00000 -0.00006 0.21835 0.00000 23 3S -0.02238 -0.01488 0.00936 0.00002 -0.00894 24 3PX -0.01488 0.00474 0.00096 -0.00004 -0.00289 25 3PY -0.00936 -0.00097 -0.00998 -0.00004 0.00423 26 3PZ 0.00000 0.00000 -0.00004 0.14491 0.00000 27 4XX -0.00894 -0.00289 -0.00423 0.00000 0.00069 28 4YY 0.00773 0.00220 0.00209 0.00000 0.00002 29 4ZZ -0.00203 0.00106 -0.00110 0.00000 0.00037 30 4XY -0.00798 -0.00239 -0.00050 0.00000 0.00048 31 4XZ 0.00000 0.00000 0.00000 0.00590 0.00000 32 4YZ 0.00000 0.00000 0.00000 -0.01406 0.00000 33 4 H 1S -0.05943 -0.00609 -0.01983 0.00000 0.00412 34 2S -0.05456 -0.00554 -0.02220 0.00001 0.00734 35 5 O 1S -0.02145 -0.00029 -0.00868 -0.00001 0.00006 36 2S 0.04431 -0.00422 0.01671 0.00001 0.00025 37 2PX -0.00909 -0.03238 -0.01401 0.00001 -0.00107 38 2PY 0.12148 0.04197 0.05600 0.00000 0.00121 39 2PZ 0.00000 0.00003 0.00003 -0.15095 0.00000 40 3S 0.08048 0.01688 0.03657 0.00001 -0.00376 41 3PX -0.00722 -0.01941 -0.01068 0.00001 -0.00072 42 3PY 0.07870 0.02643 0.03703 0.00001 0.00159 43 3PZ 0.00001 0.00003 0.00003 -0.13076 0.00000 44 4XX -0.00017 -0.00169 -0.00089 0.00000 -0.00009 45 4YY -0.00726 -0.00218 -0.00266 0.00000 0.00028 46 4ZZ -0.00099 0.00052 -0.00101 0.00000 0.00026 47 4XY -0.00107 0.00207 -0.00112 0.00000 0.00058 48 4XZ 0.00000 0.00000 0.00000 0.00397 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00302 0.00000 50 6 O 1S 0.02879 -0.00759 0.01343 0.00001 -0.00614 51 2S -0.07824 0.02236 -0.02921 -0.00001 0.01483 52 2PX 0.07016 -0.07136 -0.03787 -0.00001 0.01795 53 2PY 0.05001 0.01597 0.04481 -0.00002 0.02289 54 2PZ 0.00004 -0.00002 0.00001 0.01409 0.00001 55 3S -0.10506 0.02689 -0.02196 -0.00004 0.00995 56 3PX 0.03516 -0.03707 -0.01804 0.00001 0.01015 57 3PY 0.03979 0.00952 0.02847 -0.00002 0.01499 58 3PZ 0.00003 -0.00002 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 0.00000 -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 C 1S 0.00798 -0.00476 0.00532 0.00001 -0.00102 66 2S -0.01715 0.00503 -0.00998 -0.00002 0.00323 67 2PX -0.06433 0.02196 0.00617 0.00000 0.01003 68 2PY -0.01711 -0.04017 -0.03057 -0.00002 -0.00300 69 2PZ 0.00000 -0.00001 0.00000 -0.01311 0.00000 70 3S -0.00422 0.00243 -0.01396 -0.00001 0.00043 71 3PX -0.02424 0.00862 0.00003 0.00003 0.00301 72 3PY -0.00674 -0.01218 -0.00441 -0.00002 0.00167 73 3PZ 0.00000 0.00000 0.00001 -0.02233 0.00000 74 4XX 0.00010 -0.00350 -0.00028 0.00000 0.00078 75 4YY -0.00420 0.00487 0.00181 0.00000 -0.00008 76 4ZZ 0.00396 -0.00211 -0.00123 0.00000 -0.00048 77 4XY -0.00101 -0.00381 -0.00305 0.00000 -0.00103 78 4XZ 0.00001 0.00000 0.00000 -0.00240 0.00000 79 4YZ 0.00000 0.00000 0.00000 -0.00509 0.00000 80 8 H 1S 0.01677 -0.00973 -0.00626 -0.00900 -0.00166 81 2S 0.01456 -0.00936 -0.00262 -0.03269 -0.00151 82 9 H 1S 0.01674 -0.00972 -0.00626 0.00901 -0.00166 83 2S 0.01452 -0.00935 -0.00263 0.03276 -0.00151 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 H 1S 0.00173 -0.00585 -0.01630 0.00000 0.00000 17 2S 0.00090 -0.00145 -0.01328 0.00000 0.00000 18 3 C 1S -0.00535 0.00211 -0.00076 0.00000 0.00000 19 2S 0.01013 -0.00446 0.00192 0.00000 0.00000 20 2PX -0.00205 0.00068 0.00967 0.00000 0.00000 21 2PY -0.00646 0.00676 0.00472 0.00000 0.00000 22 2PZ -0.00001 0.00001 0.00000 0.00619 0.02006 23 3S 0.00773 -0.00203 0.00799 0.00000 0.00000 24 3PX 0.00220 0.00106 0.00239 0.00000 0.00000 25 3PY -0.00209 0.00110 -0.00050 0.00000 0.00000 26 3PZ 0.00000 0.00000 0.00000 0.00591 0.01405 27 4XX 0.00002 0.00037 -0.00048 0.00000 0.00000 28 4YY -0.00014 -0.00046 0.00028 0.00000 0.00000 29 4ZZ -0.00046 0.00029 0.00009 0.00000 0.00000 30 4XY -0.00028 -0.00009 0.00123 0.00000 0.00000 31 4XZ 0.00000 0.00000 0.00000 0.00041 0.00013 32 4YZ 0.00000 0.00000 0.00000 -0.00013 -0.00075 33 4 H 1S -0.00020 0.00083 0.00775 0.00000 0.00000 34 2S -0.00317 0.00076 0.00603 0.00000 0.00000 35 5 O 1S -0.00128 -0.00031 0.00046 0.00000 0.00000 36 2S 0.00202 0.00072 -0.00069 0.00000 0.00000 37 2PX 0.00427 -0.00007 -0.01023 0.00000 0.00000 38 2PY -0.00631 -0.00028 0.00534 0.00000 0.00000 39 2PZ 0.00000 0.00000 0.00000 -0.00623 -0.00052 40 3S 0.00339 0.00136 -0.00131 0.00000 0.00000 41 3PX 0.00239 -0.00002 -0.00589 0.00000 0.00000 42 3PY -0.00475 -0.00036 0.00351 0.00000 0.00000 43 3PZ 0.00000 0.00000 0.00000 -0.00497 -0.00233 44 4XX 0.00020 -0.00002 0.00042 0.00000 0.00000 45 4YY 0.00009 -0.00007 -0.00053 0.00000 0.00000 46 4ZZ -0.00027 0.00007 0.00023 0.00000 0.00000 47 4XY -0.00051 0.00019 0.00052 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 -0.00003 0.00045 49 4YZ 0.00000 0.00000 0.00000 0.00020 -0.00023 50 6 O 1S 0.00203 0.00227 -0.00692 0.00000 0.00000 51 2S -0.00460 -0.00461 0.01579 0.00001 0.00000 52 2PX -0.00924 -0.01222 0.01898 0.00001 0.00000 53 2PY -0.01703 -0.00439 -0.01406 0.00001 0.00000 54 2PZ 0.00000 -0.00001 0.00001 -0.03206 -0.01874 55 3S -0.00162 -0.00300 0.02234 0.00001 0.00000 56 3PX -0.00555 -0.00622 0.00895 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 C 1S 0.00099 -0.00061 0.00235 0.00000 0.00000 66 2S -0.00234 0.00095 -0.00546 0.00000 0.00000 67 2PX -0.00431 0.00041 -0.00841 0.00000 0.00000 68 2PY 0.00342 -0.00154 0.01182 0.00000 0.00000 69 2PZ 0.00000 0.00000 0.00000 0.00005 0.00059 70 3S -0.00134 0.00133 -0.00581 0.00000 0.00000 71 3PX -0.00149 0.00067 -0.00355 0.00000 0.00000 72 3PY -0.00106 -0.00095 0.00567 0.00000 0.00000 73 3PZ 0.00000 0.00000 0.00000 -0.00324 -0.00188 74 4XX -0.00032 -0.00045 -0.00012 0.00000 0.00000 75 4YY 0.00009 0.00034 0.00000 0.00000 0.00000 76 4ZZ 0.00019 -0.00004 0.00040 0.00000 0.00000 77 4XY 0.00086 0.00010 0.00038 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 -0.00121 -0.00056 79 4YZ 0.00000 0.00000 0.00000 0.00080 0.00056 80 8 H 1S 0.00039 -0.00023 0.00093 -0.00318 -0.00219 81 2S 0.00059 -0.00043 0.00198 -0.00686 -0.00469 82 9 H 1S 0.00039 -0.00022 0.00092 0.00318 0.00219 83 2S 0.00059 -0.00043 0.00198 0.00687 0.00469 16 17 18 19 20 16 2 H 1S 0.21350 17 2S 0.14951 0.11904 18 3 C 1S 0.01722 0.01903 2.05160 19 2S -0.03805 -0.03982 -0.06541 0.33366 20 2PX -0.00460 -0.02300 -0.01823 0.03014 0.34320 21 2PY 0.04674 0.07949 0.00922 -0.01672 0.04571 22 2PZ 0.00000 0.00000 0.00000 -0.00001 -0.00001 23 3S -0.05943 -0.05457 -0.14245 0.24437 0.07550 24 3PX -0.00609 -0.00553 -0.02341 0.04643 0.08175 25 3PY 0.01983 0.02220 0.00301 0.00067 0.01634 26 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 27 4XX 0.00412 0.00734 -0.01794 -0.00068 -0.01494 28 4YY -0.00020 -0.00316 -0.01933 0.00147 0.01025 29 4ZZ 0.00083 0.00076 -0.01087 -0.01801 0.00301 30 4XY -0.00775 -0.00603 -0.00388 0.00792 0.02068 31 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 33 4 H 1S -0.00660 0.00063 -0.06804 0.13472 0.18525 34 2S 0.00063 0.00742 -0.01815 0.04269 0.14341 35 5 O 1S -0.00362 -0.00272 0.00626 -0.00688 0.03615 36 2S 0.01148 0.01115 -0.00901 0.00847 -0.08373 37 2PX 0.03021 0.05152 -0.06658 0.14034 -0.30576 38 2PY -0.02500 -0.05939 0.02667 -0.05786 0.12394 39 2PZ 0.00001 0.00000 -0.00001 0.00003 -0.00007 40 3S 0.01335 0.00207 -0.00073 -0.01556 -0.06844 41 3PX 0.01928 0.03118 -0.03499 0.07081 -0.16322 42 3PY -0.01788 -0.03979 0.02257 -0.04506 0.08706 43 3PZ 0.00001 0.00000 -0.00001 0.00003 -0.00004 44 4XX -0.00098 -0.00082 -0.00576 0.00962 -0.00053 45 4YY 0.00118 0.00344 -0.00053 0.00115 -0.00681 46 4ZZ 0.00043 0.00006 0.00347 -0.00494 0.00453 47 4XY 0.00134 0.00026 0.00601 -0.01133 0.01674 48 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00001 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 50 6 O 1S 0.01485 0.01829 -0.00189 0.00439 -0.00994 51 2S -0.03175 -0.03843 0.00789 -0.01541 0.02189 52 2PX -0.04024 -0.06454 0.00761 -0.01738 -0.01682 53 2PY 0.01992 0.02516 0.02384 -0.05837 0.02844 54 2PZ -0.00001 -0.00001 0.00000 0.00000 0.00003 55 3S -0.07190 -0.07531 -0.00275 -0.00112 0.06594 56 3PX -0.02081 -0.03179 0.00532 -0.01028 -0.00696 57 3PY 0.01215 0.01258 0.01461 -0.03915 0.02546 58 3PZ -0.00001 -0.00001 0.00000 0.00001 0.00003 59 4XX 0.00658 0.00289 0.00078 -0.00054 -0.00238 60 4YY 0.00037 0.00189 0.00136 -0.00257 -0.00054 61 4ZZ 0.00105 0.00181 0.00107 -0.00121 -0.00092 62 4XY -0.00475 -0.00598 -0.00137 0.00312 -0.00186 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 C 1S -0.00796 -0.00840 -0.00335 0.00693 -0.00844 66 2S 0.02156 0.02555 0.00808 -0.01999 0.02063 67 2PX 0.02967 0.04924 0.01516 -0.03650 0.03584 68 2PY -0.02999 -0.03155 0.00240 -0.00488 0.04933 69 2PZ -0.00001 -0.00002 0.00000 0.00000 0.00000 70 3S 0.03217 0.03194 0.01117 -0.01417 0.03348 71 3PX 0.01671 0.02357 0.01096 -0.01846 0.02319 72 3PY -0.02385 -0.02401 0.00163 -0.00508 0.04528 73 3PZ -0.00001 -0.00001 0.00000 0.00001 -0.00001 74 4XX -0.00181 -0.00064 -0.00151 0.00384 -0.01231 75 4YY 0.00067 0.00085 0.00233 -0.00507 0.01137 76 4ZZ -0.00069 -0.00180 -0.00108 0.00231 -0.00337 77 4XY 0.00046 0.00077 -0.00084 0.00188 -0.00374 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 -0.00414 -0.00846 -0.00407 0.00941 -0.01754 81 2S -0.00980 -0.01307 -0.00421 0.01022 -0.02233 82 9 H 1S -0.00413 -0.00845 -0.00406 0.00938 -0.01750 83 2S -0.00978 -0.01305 -0.00419 0.01018 -0.02227 21 22 23 24 25 21 2PY 0.43228 22 2PZ 0.00002 0.39661 23 3S -0.00023 0.00004 0.22209 24 3PX 0.01511 -0.00006 0.04494 0.03434 25 3PY 0.10156 -0.00004 -0.00729 0.00169 0.03244 26 3PZ -0.00001 0.26481 0.00003 -0.00005 -0.00003 27 4XX 0.02060 0.00000 -0.00318 -0.00093 0.00365 28 4YY -0.00860 0.00000 0.00282 0.00079 -0.00060 29 4ZZ -0.00142 0.00000 -0.01095 -0.00144 -0.00083 30 4XY 0.00395 0.00000 0.01101 0.00547 -0.00063 31 4XZ 0.00001 -0.00109 0.00000 0.00000 0.00000 32 4YZ 0.00000 -0.01494 0.00000 0.00000 0.00000 33 4 H 1S 0.18488 0.00005 0.13010 0.06115 0.04482 34 2S 0.15499 0.00005 0.05378 0.03810 0.03591 35 5 O 1S -0.00988 0.00001 0.02879 -0.00759 -0.01343 36 2S 0.03400 -0.00001 -0.07824 0.02237 0.02920 37 2PX 0.13844 -0.00003 0.07015 -0.07135 0.03790 38 2PY -0.04334 0.00003 -0.05002 -0.01594 0.04480 39 2PZ 0.00001 0.05845 0.00002 -0.00002 0.00003 40 3S -0.03389 -0.00007 -0.10505 0.02689 0.02196 41 3PX 0.07398 -0.00001 0.03515 -0.03707 0.01806 42 3PY -0.03094 0.00005 -0.03980 -0.00951 0.02847 43 3PZ 0.00001 0.00439 0.00001 -0.00001 0.00003 44 4XX 0.00938 0.00000 0.00774 0.00072 0.00294 45 4YY 0.00070 0.00000 0.00066 0.00022 -0.00288 46 4ZZ 0.00299 0.00001 -0.00130 -0.00078 0.00071 47 4XY 0.00400 0.00000 -0.00677 0.00321 0.00145 48 4XZ 0.00000 0.01096 0.00000 0.00000 0.00000 49 4YZ 0.00000 -0.00709 0.00000 0.00000 0.00000 50 6 O 1S -0.00244 0.00000 -0.02146 -0.00028 0.00868 51 2S 0.01975 0.00001 0.04432 -0.00423 -0.01671 52 2PX 0.05822 0.00000 -0.00912 -0.03238 0.01403 53 2PY 0.05201 0.00005 -0.12148 -0.04195 0.05601 54 2PZ 0.00002 -0.16146 -0.00003 0.00005 0.00006 55 3S -0.02843 -0.00001 0.08049 0.01687 -0.03658 56 3PX 0.03674 0.00001 -0.00724 -0.01941 0.01070 57 3PY 0.03250 0.00003 -0.07870 -0.02641 0.03703 58 3PZ 0.00002 -0.15000 -0.00002 0.00005 0.00004 59 4XX 0.00200 0.00000 -0.00017 -0.00169 0.00089 60 4YY 0.00242 0.00000 -0.00726 -0.00218 0.00266 61 4ZZ 0.00444 0.00000 -0.00099 0.00052 0.00101 62 4XY -0.00727 0.00000 0.00107 -0.00207 -0.00112 63 4XZ 0.00000 0.00713 0.00000 0.00000 0.00000 64 4YZ 0.00000 -0.00188 0.00000 0.00000 0.00000 65 7 C 1S -0.00849 0.00000 0.00798 -0.00477 -0.00532 66 2S 0.02910 -0.00002 -0.01715 0.00504 0.00998 67 2PX 0.02130 0.00001 -0.06433 0.02197 -0.00617 68 2PY -0.01998 0.00002 0.01713 0.04015 -0.03058 69 2PZ -0.00001 -0.01955 0.00001 0.00000 -0.00001 70 3S 0.04305 -0.00001 -0.00422 0.00243 0.01396 71 3PX 0.01786 0.00006 -0.02424 0.00862 -0.00003 72 3PY -0.00145 0.00001 0.00675 0.01218 -0.00441 73 3PZ -0.00002 -0.02504 0.00000 0.00000 0.00000 74 4XX 0.00204 0.00000 0.00010 -0.00350 0.00028 75 4YY -0.00509 0.00000 -0.00420 0.00487 -0.00181 76 4ZZ 0.00222 0.00001 0.00396 -0.00211 0.00123 77 4XY -0.00173 0.00000 0.00101 0.00381 -0.00305 78 4XZ 0.00000 -0.00035 0.00001 0.00000 0.00000 79 4YZ 0.00000 0.00679 0.00000 0.00000 0.00000 80 8 H 1S 0.00645 -0.00534 0.01677 -0.00972 0.00628 81 2S -0.00119 -0.03144 0.01456 -0.00935 0.00264 82 9 H 1S 0.00644 0.00534 0.01674 -0.00972 0.00625 83 2S -0.00119 0.03152 0.01453 -0.00936 0.00260 26 27 28 29 30 26 3PZ 0.17977 27 4XX 0.00000 0.00269 28 4YY 0.00000 -0.00120 0.00111 29 4ZZ 0.00000 -0.00025 0.00023 0.00119 30 4XY 0.00000 -0.00057 0.00035 -0.00011 0.00272 31 4XZ 0.00045 0.00000 0.00000 0.00000 0.00000 32 4YZ -0.01021 0.00000 0.00000 0.00000 0.00000 33 4 H 1S 0.00001 0.00213 0.00173 -0.00585 0.01630 34 2S 0.00002 0.00204 0.00089 -0.00145 0.01328 35 5 O 1S 0.00000 -0.00614 0.00203 0.00227 0.00693 36 2S 0.00001 0.01482 -0.00459 -0.00461 -0.01579 37 2PX 0.00001 0.01794 -0.00923 -0.01221 -0.01899 38 2PY 0.00002 -0.02289 0.01704 0.00440 -0.01405 39 2PZ 0.01408 0.00001 0.00000 -0.00001 -0.00001 40 3S -0.00003 0.00994 -0.00161 -0.00300 -0.02234 41 3PX 0.00001 0.01014 -0.00554 -0.00622 -0.00896 42 3PY 0.00003 -0.01499 0.01116 0.00326 -0.00804 43 3PZ -0.01491 0.00001 0.00000 -0.00001 -0.00001 44 4XX 0.00000 0.00033 -0.00001 -0.00056 -0.00011 45 4YY 0.00000 0.00126 -0.00094 -0.00015 0.00110 46 4ZZ 0.00000 -0.00049 0.00022 0.00036 0.00018 47 4XY 0.00000 -0.00056 0.00037 0.00077 0.00068 48 4XZ 0.00684 0.00000 0.00000 0.00000 0.00000 49 4YZ -0.00371 0.00000 0.00000 0.00000 0.00000 50 6 O 1S 0.00000 0.00006 -0.00128 -0.00031 -0.00046 51 2S 0.00000 0.00025 0.00201 0.00072 0.00069 52 2PX -0.00001 -0.00107 0.00427 -0.00007 0.01023 53 2PY 0.00003 -0.00121 0.00630 0.00028 0.00534 54 2PZ -0.15095 0.00000 0.00000 0.00000 0.00000 55 3S -0.00001 -0.00376 0.00339 0.00136 0.00131 56 3PX 0.00000 -0.00072 0.00239 -0.00002 0.00589 57 3PY 0.00002 -0.00159 0.00475 0.00036 0.00351 58 3PZ -0.13077 0.00000 0.00000 0.00000 0.00000 59 4XX 0.00000 -0.00009 0.00020 -0.00002 -0.00042 60 4YY 0.00000 0.00028 0.00009 -0.00007 0.00053 61 4ZZ 0.00000 0.00026 -0.00027 0.00007 -0.00023 62 4XY 0.00000 -0.00058 0.00051 -0.00019 0.00052 63 4XZ 0.00397 0.00000 0.00000 0.00000 0.00000 64 4YZ -0.00302 0.00000 0.00000 0.00000 0.00000 65 7 C 1S 0.00000 -0.00102 0.00099 -0.00061 -0.00235 66 2S -0.00002 0.00323 -0.00234 0.00095 0.00546 67 2PX 0.00000 0.01003 -0.00432 0.00041 0.00841 68 2PY 0.00001 0.00301 -0.00342 0.00154 0.01181 69 2PZ -0.01311 0.00000 0.00000 0.00000 0.00000 70 3S -0.00001 0.00043 -0.00135 0.00133 0.00581 71 3PX 0.00003 0.00301 -0.00149 0.00067 0.00355 72 3PY 0.00001 -0.00167 0.00106 0.00095 0.00567 73 3PZ -0.02233 0.00000 0.00000 0.00000 0.00000 74 4XX 0.00000 0.00078 -0.00032 -0.00045 0.00012 75 4YY 0.00000 -0.00008 0.00009 0.00034 0.00000 76 4ZZ 0.00001 -0.00049 0.00019 -0.00004 -0.00040 77 4XY 0.00000 0.00103 -0.00086 -0.00010 0.00038 78 4XZ -0.00240 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00510 0.00000 0.00000 0.00000 0.00000 80 8 H 1S -0.00900 -0.00166 0.00039 -0.00023 -0.00092 81 2S -0.03269 -0.00151 0.00059 -0.00043 -0.00198 82 9 H 1S 0.00901 -0.00166 0.00039 -0.00022 -0.00092 83 2S 0.03276 -0.00151 0.00059 -0.00043 -0.00198 31 32 33 34 35 31 4XZ 0.00126 32 4YZ -0.00073 0.00117 33 4 H 1S 0.00000 0.00000 0.21350 34 2S 0.00000 0.00000 0.14950 0.11903 35 5 O 1S 0.00000 0.00000 0.01485 0.01829 2.07541 36 2S 0.00000 0.00000 -0.03175 -0.03843 -0.17825 37 2PX 0.00001 0.00000 -0.04024 -0.06455 0.01299 38 2PY -0.00001 0.00000 -0.01991 -0.02514 -0.04039 39 2PZ -0.03206 0.01875 -0.00002 -0.00005 0.00001 40 3S 0.00000 0.00000 -0.07190 -0.07530 -0.24137 41 3PX 0.00000 0.00000 -0.02081 -0.03179 0.01161 42 3PY 0.00000 0.00000 -0.01215 -0.01257 -0.02655 43 3PZ -0.02310 0.01512 -0.00002 -0.00004 0.00001 44 4XX 0.00000 0.00000 0.00659 0.00289 -0.01796 45 4YY 0.00000 0.00000 0.00037 0.00189 -0.01291 46 4ZZ 0.00000 0.00000 0.00105 0.00181 -0.01143 47 4XY 0.00000 0.00000 0.00475 0.00598 -0.00209 48 4XZ -0.00048 -0.00013 0.00000 0.00000 0.00000 49 4YZ 0.00126 -0.00051 0.00000 0.00000 0.00000 50 6 O 1S 0.00000 0.00000 -0.00362 -0.00272 0.00098 51 2S 0.00000 0.00000 0.01148 0.01115 -0.00207 52 2PX 0.00000 0.00000 0.03021 0.05153 0.00985 53 2PY 0.00000 0.00000 0.02499 0.05937 0.01025 54 2PZ -0.00623 0.00052 0.00001 -0.00001 0.00000 55 3S 0.00000 0.00000 0.01334 0.00207 -0.01252 56 3PX 0.00000 0.00000 0.01929 0.03119 0.01170 57 3PY 0.00000 0.00000 0.01787 0.03978 0.00431 58 3PZ -0.00497 0.00233 0.00001 -0.00001 0.00000 59 4XX 0.00000 0.00000 -0.00098 -0.00082 0.00018 60 4YY 0.00000 0.00000 0.00118 0.00344 0.00035 61 4ZZ 0.00000 0.00000 0.00043 0.00006 -0.00023 62 4XY 0.00000 0.00000 -0.00134 -0.00026 0.00119 63 4XZ -0.00003 -0.00045 0.00000 0.00000 0.00000 64 4YZ -0.00020 -0.00023 0.00000 0.00000 0.00000 65 7 C 1S 0.00000 0.00000 -0.00796 -0.00840 0.00338 66 2S 0.00000 0.00000 0.02156 0.02555 -0.00166 67 2PX 0.00000 0.00000 0.02968 0.04924 -0.02125 68 2PY 0.00000 0.00000 0.02999 0.03154 -0.02732 69 2PZ 0.00005 -0.00059 -0.00001 -0.00001 0.00001 70 3S 0.00000 0.00000 0.03217 0.03194 0.02934 71 3PX 0.00000 0.00000 0.01672 0.02358 0.00297 72 3PY 0.00000 0.00000 0.02384 0.02401 -0.00264 73 3PZ -0.00324 0.00188 -0.00001 -0.00001 0.00000 74 4XX 0.00000 0.00000 -0.00181 -0.00064 0.00105 75 4YY 0.00000 0.00000 0.00067 0.00085 -0.00621 76 4ZZ 0.00000 0.00000 -0.00069 -0.00180 0.00360 77 4XY 0.00000 0.00000 -0.00045 -0.00077 -0.00584 78 4XZ -0.00121 0.00056 0.00000 -0.00001 0.00000 79 4YZ -0.00080 0.00056 0.00000 0.00000 0.00000 80 8 H 1S -0.00318 0.00219 -0.00414 -0.00847 0.00968 81 2S -0.00686 0.00469 -0.00980 -0.01308 0.00419 82 9 H 1S 0.00318 -0.00219 -0.00413 -0.00844 0.00968 83 2S 0.00687 -0.00470 -0.00978 -0.01303 0.00417 36 37 38 39 40 36 2S 0.50624 37 2PX -0.02491 0.53784 38 2PY 0.07795 -0.04221 0.65998 39 2PZ -0.00002 -0.00001 0.00005 0.83129 40 3S 0.58637 -0.07351 0.21060 -0.00008 0.72531 41 3PX -0.02272 0.27717 -0.05499 -0.00001 -0.05694 42 3PY 0.05216 -0.04635 0.42008 0.00004 0.13589 43 3PZ -0.00002 -0.00001 0.00004 0.59635 -0.00005 44 4XX 0.00325 0.01121 0.00513 0.00000 0.00227 45 4YY -0.00769 -0.00063 -0.04129 0.00000 -0.01660 46 4ZZ -0.01063 -0.00155 0.00691 0.00001 -0.01074 47 4XY 0.00463 -0.02487 0.00831 0.00000 0.00678 48 4XZ 0.00000 0.00001 0.00000 0.01275 0.00000 49 4YZ 0.00000 0.00000 0.00001 -0.03290 0.00000 50 6 O 1S -0.00207 0.00985 -0.01025 -0.00001 -0.01252 51 2S 0.00567 -0.01684 0.02611 0.00002 0.02576 52 2PX -0.01685 -0.01270 0.00485 -0.00002 -0.08024 53 2PY -0.02611 -0.00482 0.13509 0.00001 -0.05997 54 2PZ 0.00001 -0.00003 0.00000 0.05012 0.00005 55 3S 0.02576 -0.08022 0.05999 0.00007 0.07936 56 3PX -0.02379 -0.00097 0.00490 -0.00004 -0.06239 57 3PY -0.01146 -0.01163 0.10482 0.00002 -0.03021 58 3PZ 0.00001 -0.00003 0.00000 0.04794 0.00004 59 4XX -0.00027 0.00480 0.00477 0.00000 -0.00070 60 4YY -0.00114 -0.00067 -0.00225 0.00000 -0.00513 61 4ZZ 0.00091 0.00252 -0.00071 0.00000 0.00091 62 4XY -0.00278 -0.00039 0.00397 0.00000 -0.00429 63 4XZ 0.00000 0.00000 0.00000 -0.00085 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00104 0.00000 65 7 C 1S -0.00591 0.03517 0.05911 -0.00001 0.01993 66 2S 0.00170 -0.07165 -0.13029 0.00003 -0.05221 67 2PX 0.05099 -0.10954 -0.20157 0.00003 0.04084 68 2PY 0.06526 -0.18506 -0.22068 0.00007 0.03672 69 2PZ -0.00002 0.00004 0.00008 0.00093 -0.00001 70 3S -0.07507 -0.03757 -0.09588 0.00000 -0.13231 71 3PX -0.00726 -0.03801 -0.06805 -0.00001 -0.01286 72 3PY 0.00254 -0.07735 -0.02016 0.00005 -0.00497 73 3PZ 0.00000 0.00001 0.00002 0.07507 0.00000 74 4XX -0.00161 0.01368 -0.01218 0.00001 -0.00704 75 4YY 0.01489 -0.02059 0.00355 0.00001 0.02316 76 4ZZ -0.00790 0.01075 0.01002 -0.00003 -0.00948 77 4XY 0.01393 -0.00950 -0.02878 0.00001 0.01170 78 4XZ 0.00000 0.00000 0.00001 0.02767 -0.00001 79 4YZ -0.00001 0.00001 0.00001 0.02411 -0.00001 80 8 H 1S -0.02277 0.02970 0.01463 0.07194 -0.04353 81 2S -0.00999 0.03764 0.03412 0.15653 -0.01538 82 9 H 1S -0.02276 0.02968 0.01464 -0.07199 -0.04350 83 2S -0.00997 0.03762 0.03414 -0.15666 -0.01534 41 42 43 44 45 41 3PX 0.14535 42 3PY -0.04469 0.26883 43 3PZ -0.00001 0.00003 0.43289 44 4XX 0.00555 0.00270 0.00000 0.00096 45 4YY 0.00188 -0.02586 0.00000 -0.00040 0.00297 46 4ZZ -0.00097 0.00438 0.00001 0.00010 -0.00028 47 4XY -0.01296 0.00625 0.00000 -0.00028 -0.00033 48 4XZ 0.00000 0.00000 0.00857 0.00000 0.00000 49 4YZ 0.00000 0.00000 -0.02271 0.00000 0.00000 50 6 O 1S 0.01170 -0.00431 -0.00001 0.00018 0.00035 51 2S -0.02379 0.01146 0.00002 -0.00027 -0.00114 52 2PX -0.00097 0.01166 -0.00003 0.00480 -0.00067 53 2PY -0.00488 0.10482 0.00001 -0.00477 0.00225 54 2PZ -0.00005 -0.00002 0.04794 0.00000 0.00000 55 3S -0.06239 0.03023 0.00006 -0.00070 -0.00513 56 3PX 0.00299 0.00825 -0.00004 0.00246 0.00011 57 3PY -0.00824 0.07911 0.00002 -0.00276 0.00015 58 3PZ -0.00004 -0.00001 0.04789 0.00000 0.00000 59 4XX 0.00246 0.00276 0.00000 0.00035 -0.00042 60 4YY 0.00011 -0.00015 0.00000 -0.00042 0.00088 61 4ZZ 0.00157 -0.00069 0.00000 0.00014 -0.00015 62 4XY -0.00026 0.00308 0.00000 0.00002 -0.00017 63 4XZ 0.00000 0.00000 -0.00097 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00034 0.00000 0.00000 65 7 C 1S 0.01030 0.03533 -0.00001 -0.00057 -0.00725 66 2S -0.02242 -0.07568 0.00002 0.00020 0.01336 67 2PX -0.05453 -0.11877 0.00001 -0.01066 0.01607 68 2PY -0.08177 -0.13501 0.00004 -0.00125 0.01102 69 2PZ 0.00002 0.00005 -0.02377 0.00000 -0.00001 70 3S -0.00480 -0.05627 -0.00001 0.00116 0.00978 71 3PX -0.01849 -0.04019 -0.00002 -0.00394 0.00521 72 3PY -0.03807 -0.00945 0.00003 -0.00029 0.00123 73 3PZ 0.00000 0.00002 0.04758 0.00000 0.00000 74 4XX 0.00770 -0.00760 0.00001 0.00008 0.00093 75 4YY -0.01192 0.00256 0.00001 -0.00079 -0.00026 76 4ZZ 0.00576 0.00576 -0.00002 0.00073 -0.00083 77 4XY -0.00321 -0.01825 0.00001 -0.00003 0.00135 78 4XZ 0.00000 0.00000 0.02146 0.00000 0.00000 79 4YZ 0.00000 0.00001 0.01693 0.00000 0.00000 80 8 H 1S 0.02026 0.00849 0.06571 0.00390 -0.00025 81 2S 0.02029 0.01982 0.12750 0.00295 -0.00255 82 9 H 1S 0.02026 0.00851 -0.06576 0.00389 -0.00025 83 2S 0.02029 0.01984 -0.12761 0.00295 -0.00255 46 47 48 49 50 46 4ZZ 0.00056 47 4XY 0.00022 0.00166 48 4XZ 0.00000 0.00000 0.00057 49 4YZ 0.00000 0.00000 -0.00051 0.00149 50 6 O 1S -0.00023 -0.00119 0.00000 0.00000 2.07541 51 2S 0.00091 0.00278 0.00000 0.00000 -0.17825 52 2PX 0.00252 0.00039 0.00000 0.00000 0.01300 53 2PY 0.00071 0.00397 0.00000 0.00000 0.04039 54 2PZ 0.00000 0.00000 -0.00085 -0.00104 0.00002 55 3S 0.00091 0.00429 0.00000 0.00000 -0.24137 56 3PX 0.00158 0.00026 0.00000 0.00000 0.01161 57 3PY 0.00068 0.00308 0.00000 0.00000 0.02655 58 3PZ 0.00000 0.00000 -0.00097 -0.00034 0.00001 59 4XX 0.00014 -0.00002 0.00000 0.00000 -0.01796 60 4YY -0.00015 0.00017 0.00000 0.00000 -0.01291 61 4ZZ 0.00005 -0.00004 0.00000 0.00000 -0.01143 62 4XY 0.00004 -0.00037 0.00000 0.00000 0.00209 63 4XZ 0.00000 0.00000 0.00034 0.00004 0.00000 64 4YZ 0.00000 0.00000 -0.00004 -0.00019 0.00000 65 7 C 1S 0.00159 -0.00467 0.00000 0.00000 0.00338 66 2S -0.00246 0.00880 0.00000 0.00000 -0.00166 67 2PX -0.00377 0.00159 0.00000 -0.00001 -0.02125 68 2PY -0.00270 0.00561 0.00000 -0.00001 0.02732 69 2PZ 0.00001 0.00000 -0.00772 -0.00749 0.00001 70 3S 0.00019 0.00630 0.00000 0.00000 0.02934 71 3PX -0.00046 0.00043 0.00000 0.00000 0.00297 72 3PY 0.00020 0.00323 0.00000 0.00000 0.00264 73 3PZ 0.00000 0.00000 -0.00185 -0.00528 0.00000 74 4XX -0.00021 -0.00086 0.00000 0.00000 0.00105 75 4YY -0.00025 0.00082 0.00000 0.00000 -0.00621 76 4ZZ 0.00033 -0.00027 0.00000 0.00000 0.00360 77 4XY -0.00057 0.00008 0.00000 0.00000 0.00584 78 4XZ 0.00000 0.00000 0.00087 -0.00066 0.00000 79 4YZ 0.00000 0.00000 0.00042 -0.00098 0.00000 80 8 H 1S 0.00040 0.00145 0.00472 0.00111 0.00968 81 2S 0.00056 -0.00058 0.00498 -0.00241 0.00418 82 9 H 1S 0.00041 0.00145 -0.00473 -0.00111 0.00968 83 2S 0.00056 -0.00058 -0.00498 0.00242 0.00418 51 52 53 54 55 51 2S 0.50625 52 2PX -0.02493 0.53786 53 2PY -0.07794 0.04223 0.65996 54 2PZ -0.00003 0.00001 -0.00007 0.83129 55 3S 0.58638 -0.07356 -0.21058 -0.00010 0.72531 56 3PX -0.02273 0.27720 0.05502 0.00001 -0.05698 57 3PY -0.05215 0.04638 0.42005 -0.00006 -0.13587 58 3PZ -0.00002 0.00001 -0.00006 0.59635 -0.00006 59 4XX 0.00325 0.01122 -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 0.01276 -0.00001 64 4YZ 0.00000 0.00000 0.00001 0.03290 0.00000 65 7 C 1S -0.00591 0.03516 -0.05911 -0.00002 0.01993 66 2S 0.00169 -0.07161 0.13031 0.00006 -0.05221 67 2PX 0.05097 -0.10945 0.20154 0.00007 0.04083 68 2PY -0.06527 0.18503 -0.22077 -0.00010 -0.03673 69 2PZ -0.00003 0.00007 -0.00011 0.00093 -0.00002 70 3S -0.07508 -0.03755 0.09589 0.00003 -0.13232 71 3PX -0.00726 -0.03798 0.06805 0.00000 -0.01286 72 3PY -0.00253 0.07735 -0.02020 -0.00005 0.00497 73 3PZ 0.00000 0.00002 -0.00004 0.07506 0.00000 74 4XX -0.00161 0.01368 0.01217 0.00001 -0.00704 75 4YY 0.01490 -0.02060 -0.00354 0.00002 0.02316 76 4ZZ -0.00790 0.01075 -0.01002 -0.00003 -0.00948 77 4XY -0.01392 0.00949 -0.02879 -0.00002 -0.01170 78 4XZ -0.00001 0.00001 -0.00002 0.02766 -0.00001 79 4YZ 0.00001 -0.00002 0.00002 -0.02412 0.00001 80 8 H 1S -0.02277 0.02969 -0.01465 0.07194 -0.04352 81 2S -0.00999 0.03764 -0.03416 0.15652 -0.01537 82 9 H 1S -0.02276 0.02967 -0.01463 -0.07199 -0.04351 83 2S -0.00997 0.03761 -0.03413 -0.15667 -0.01535 56 57 58 59 60 56 3PX 0.14538 57 3PY 0.04471 0.26880 58 3PZ 0.00001 -0.00005 0.43289 59 4XX 0.00555 -0.00270 0.00000 0.00096 60 4YY 0.00188 0.02585 -0.00001 -0.00040 0.00297 61 4ZZ -0.00097 -0.00438 0.00001 0.00010 -0.00028 62 4XY 0.01296 0.00625 0.00000 0.00029 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 C 1S 0.01029 -0.03533 -0.00001 -0.00057 -0.00725 66 2S -0.02240 0.07569 0.00003 0.00020 0.01336 67 2PX -0.05448 0.11875 0.00003 -0.01066 0.01607 68 2PY 0.08175 -0.13505 -0.00006 0.00126 -0.01102 69 2PZ 0.00003 -0.00007 -0.02378 0.00000 -0.00001 70 3S -0.00478 0.05627 0.00001 0.00116 0.00978 71 3PX -0.01847 0.04019 -0.00001 -0.00394 0.00521 72 3PY 0.03808 -0.00947 -0.00003 0.00029 -0.00123 73 3PZ 0.00001 -0.00003 0.04758 0.00000 0.00000 74 4XX 0.00770 0.00759 0.00001 0.00008 0.00093 75 4YY -0.01193 -0.00255 0.00002 -0.00079 -0.00025 76 4ZZ 0.00576 -0.00576 -0.00003 0.00074 -0.00083 77 4XY 0.00320 -0.01826 -0.00001 0.00003 -0.00135 78 4XZ 0.00000 -0.00001 0.02146 0.00000 0.00000 79 4YZ -0.00001 0.00001 -0.01693 0.00000 0.00000 80 8 H 1S 0.02026 -0.00851 0.06571 0.00390 -0.00025 81 2S 0.02029 -0.01985 0.12749 0.00295 -0.00255 82 9 H 1S 0.02025 -0.00850 -0.06576 0.00389 -0.00025 83 2S 0.02029 -0.01983 -0.12761 0.00295 -0.00255 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 C 1S 0.00159 0.00467 0.00000 0.00000 2.04964 66 2S -0.00246 -0.00880 0.00000 0.00001 -0.06519 67 2PX -0.00377 -0.00158 0.00000 0.00001 0.02151 68 2PY 0.00270 0.00561 0.00000 -0.00001 0.00000 69 2PZ 0.00001 0.00001 -0.00772 0.00749 -0.00001 70 3S 0.00019 -0.00630 0.00000 0.00001 -0.14886 71 3PX -0.00046 -0.00042 0.00000 0.00000 0.01591 72 3PY -0.00020 0.00323 0.00000 0.00000 0.00000 73 3PZ 0.00000 0.00000 -0.00185 0.00528 -0.00002 74 4XX -0.00021 0.00086 0.00000 0.00000 -0.01723 75 4YY -0.00025 -0.00082 0.00000 0.00000 -0.01311 76 4ZZ 0.00033 0.00027 0.00000 0.00000 -0.01829 77 4XY 0.00057 0.00008 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00087 0.00066 0.00000 79 4YZ 0.00000 0.00000 -0.00042 -0.00098 0.00000 80 8 H 1S 0.00040 -0.00145 0.00472 -0.00111 -0.05985 81 2S 0.00056 0.00057 0.00498 0.00241 -0.01159 82 9 H 1S 0.00041 -0.00145 -0.00473 0.00111 -0.05985 83 2S 0.00056 0.00058 -0.00498 -0.00242 -0.01158 66 67 68 69 70 66 2S 0.34333 67 2PX -0.03671 0.38188 68 2PY 0.00000 -0.00001 0.29192 69 2PZ 0.00001 0.00005 -0.00001 0.47092 70 3S 0.25884 -0.07301 0.00001 0.00006 0.22855 71 3PX -0.03159 0.13598 -0.00001 0.00003 -0.03128 72 3PY 0.00000 -0.00001 0.07079 -0.00001 0.00000 73 3PZ 0.00003 0.00002 -0.00001 0.15935 0.00003 74 4XX -0.00085 0.00484 0.00001 -0.00002 -0.00019 75 4YY -0.01014 0.02271 -0.00001 -0.00001 -0.01287 76 4ZZ 0.00086 -0.02445 0.00000 0.00003 0.00598 77 4XY 0.00000 0.00001 0.02897 0.00000 0.00000 78 4XZ 0.00000 -0.00003 0.00000 -0.02717 0.00000 79 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 80 8 H 1S 0.12376 -0.14169 0.00003 -0.23939 0.11168 81 2S 0.03429 -0.10002 0.00003 -0.20923 0.03604 82 9 H 1S 0.12375 -0.14146 0.00000 0.23952 0.11170 83 2S 0.03427 -0.09984 -0.00001 0.20934 0.03606 71 72 73 74 75 71 3PX 0.05293 72 3PY 0.00000 0.02554 73 3PZ 0.00001 0.00000 0.06686 74 4XX 0.00132 0.00000 -0.00001 0.00146 75 4YY 0.00766 0.00000 0.00000 -0.00083 0.00339 76 4ZZ -0.00814 0.00000 0.00001 0.00009 -0.00176 77 4XY 0.00000 0.00483 0.00000 0.00000 0.00000 78 4XZ -0.00001 0.00000 -0.00454 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S -0.05644 0.00001 -0.06853 -0.00034 -0.01225 81 2S -0.03790 0.00001 -0.04359 -0.00006 -0.00751 82 9 H 1S -0.05633 0.00000 0.06858 -0.00037 -0.01225 83 2S -0.03780 0.00000 0.04360 -0.00009 -0.00752 76 77 78 79 80 76 4ZZ 0.00188 77 4XY 0.00000 0.00354 78 4XZ 0.00000 0.00000 0.00332 79 4YZ 0.00000 0.00000 0.00000 0.00149 80 8 H 1S 0.00918 0.00000 0.01834 0.00000 0.22389 81 2S 0.00643 0.00000 0.02185 0.00000 0.17886 82 9 H 1S 0.00921 0.00000 -0.01833 0.00000 -0.04369 83 2S 0.00647 0.00000 -0.02185 0.00000 -0.08641 81 82 83 81 2S 0.17946 82 9 H 1S -0.08639 0.22389 83 2S -0.12104 0.17890 0.17957 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 0.34318 4 2PY 0.00000 0.00000 0.00000 0.43230 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 H 1S -0.00235 0.03787 0.05138 0.04716 0.00000 17 2S -0.00170 0.02055 0.02807 0.02790 0.00000 18 3 C 1S 0.00000 -0.00094 0.00000 -0.00407 0.00000 19 2S -0.00094 0.01759 0.00000 0.05247 0.00000 20 2PX 0.00000 0.00000 0.00544 0.00000 0.00000 21 2PY -0.00407 0.05247 0.00000 0.10579 0.00000 22 2PZ 0.00000 0.00000 0.00000 0.00000 0.04069 23 3S -0.00049 0.01100 0.00000 0.03640 0.00000 24 3PX 0.00000 0.00000 0.00835 0.00000 0.00000 25 3PY -0.00115 0.01462 0.00000 0.01180 0.00000 26 3PZ 0.00000 0.00000 0.00000 0.00000 0.05414 27 4XX 0.00001 -0.00108 0.00000 -0.00244 0.00000 28 4YY -0.00031 0.00349 0.00000 0.00272 0.00000 29 4ZZ 0.00000 -0.00044 0.00000 -0.00100 0.00000 30 4XY 0.00000 0.00000 0.00185 0.00000 0.00000 31 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 4YZ 0.00000 0.00000 0.00000 0.00000 0.00385 33 4 H 1S 0.00000 -0.00021 -0.00002 -0.00054 0.00000 34 2S 0.00023 -0.00380 -0.00084 -0.00753 0.00000 35 5 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 2S 0.00000 -0.00003 -0.00007 -0.00009 0.00000 37 2PX 0.00000 -0.00004 0.00005 -0.00031 0.00000 38 2PY 0.00000 -0.00020 -0.00015 -0.00034 0.00000 39 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00014 40 3S -0.00001 -0.00005 -0.00229 0.00138 0.00000 41 3PX 0.00003 -0.00069 0.00023 -0.00311 0.00000 42 3PY 0.00013 -0.00371 -0.00215 -0.00298 0.00000 43 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00409 44 4XX 0.00000 0.00000 0.00002 -0.00003 0.00000 45 4YY 0.00000 -0.00004 0.00001 -0.00006 0.00000 46 4ZZ 0.00000 0.00000 0.00000 -0.00002 0.00000 47 4XY 0.00000 0.00005 0.00003 0.00019 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00003 49 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.05222 0.01150 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 0.04233 0.01313 0.00000 57 3PY -0.00091 0.00797 0.01545 -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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 -0.00020 -0.00040 -0.00018 0.00000 67 2PX 0.00000 -0.00071 -0.00127 -0.00026 0.00000 68 2PY 0.00000 -0.00003 -0.00061 -0.00001 0.00000 69 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00009 70 3S 0.00011 -0.00119 -0.00300 -0.00120 0.00000 71 3PX 0.00035 -0.00389 -0.00410 -0.00128 0.00000 72 3PY 0.00002 -0.00033 -0.00325 -0.00005 0.00000 73 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00135 74 4XX 0.00000 0.00007 0.00046 -0.00003 0.00000 75 4YY 0.00000 -0.00002 -0.00010 0.00000 0.00000 76 4ZZ 0.00000 0.00001 0.00002 0.00000 0.00000 77 4XY 0.00000 0.00002 0.00007 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 0.00001 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S -0.00001 0.00016 0.00046 0.00001 0.00021 82 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S -0.00001 0.00016 0.00046 0.00001 0.00021 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 H 1S 0.04966 0.02322 0.01565 0.00000 0.00065 17 2S 0.03818 0.01629 0.01412 0.00000 0.00081 18 3 C 1S -0.00049 0.00000 -0.00115 0.00000 0.00001 19 2S 0.01100 0.00000 0.01462 0.00000 -0.00108 20 2PX 0.00000 0.00835 0.00000 0.00000 0.00000 21 2PY 0.03640 0.00000 0.01180 0.00000 -0.00244 22 2PZ 0.00000 0.00000 0.00000 0.05414 0.00000 23 3S -0.01315 0.00000 0.00567 0.00000 -0.00234 24 3PX 0.00000 0.00279 0.00000 0.00000 0.00000 25 3PY 0.00567 0.00000 0.00037 0.00000 -0.00188 26 3PZ 0.00000 0.00000 0.00000 0.08514 0.00000 27 4XX -0.00234 0.00000 -0.00188 0.00000 0.00006 28 4YY 0.00277 0.00000 0.00088 0.00000 0.00000 29 4ZZ -0.00053 0.00000 -0.00049 0.00000 0.00001 30 4XY 0.00000 0.00039 0.00000 0.00000 0.00000 31 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 4YZ 0.00000 0.00000 0.00000 0.00229 0.00000 33 4 H 1S -0.00376 -0.00038 -0.00322 0.00000 0.00001 34 2S -0.01301 -0.00080 -0.00827 0.00000 0.00050 35 5 O 1S -0.00013 0.00000 -0.00015 0.00000 0.00000 36 2S 0.00209 0.00034 0.00190 0.00000 0.00000 37 2PX -0.00023 0.00060 -0.00085 0.00000 0.00000 38 2PY -0.00424 0.00255 -0.00340 0.00000 0.00000 39 2PZ 0.00000 0.00000 0.00000 -0.00372 0.00000 40 3S 0.01210 -0.00315 0.00957 0.00000 -0.00013 41 3PX -0.00106 0.00070 -0.00274 0.00000 -0.00003 42 3PY -0.01628 0.00677 -0.00791 0.00000 -0.00015 43 3PZ 0.00000 0.00000 0.00000 -0.01913 0.00000 44 4XX -0.00001 0.00014 -0.00015 0.00000 0.00000 45 4YY -0.00064 0.00032 -0.00041 0.00000 0.00000 46 4ZZ -0.00005 -0.00005 -0.00012 0.00000 0.00000 47 4XY 0.00005 0.00006 0.00008 0.00000 -0.00001 48 4XZ 0.00000 0.00000 0.00000 0.00013 0.00000 49 4YZ 0.00000 0.00000 0.00000 -0.00013 0.00000 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 0.00666 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 C 1S 0.00008 0.00015 0.00005 0.00000 0.00000 66 2S -0.00144 -0.00106 -0.00065 0.00000 0.00006 67 2PX -0.00576 -0.00389 0.00044 0.00000 0.00037 68 2PY 0.00048 -0.00288 -0.00097 0.00000 0.00004 69 2PZ 0.00000 0.00000 0.00000 -0.00071 0.00000 70 3S -0.00093 -0.00089 -0.00159 0.00000 0.00004 71 3PX -0.00888 -0.00334 0.00001 0.00000 0.00066 72 3PY 0.00077 -0.00230 -0.00071 0.00000 -0.00015 73 3PZ 0.00000 0.00000 0.00000 -0.00493 0.00000 74 4XX 0.00001 0.00077 -0.00002 0.00000 0.00003 75 4YY -0.00024 -0.00076 0.00005 0.00000 0.00000 76 4ZZ 0.00021 0.00030 -0.00005 0.00000 0.00000 77 4XY 0.00003 -0.00022 -0.00009 0.00000 0.00002 78 4XZ 0.00000 0.00000 0.00000 -0.00013 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00008 0.00000 80 8 H 1S 0.00015 0.00030 -0.00005 0.00009 0.00000 81 2S 0.00105 0.00142 -0.00010 0.00162 -0.00003 82 9 H 1S 0.00015 0.00030 -0.00005 0.00009 0.00000 83 2S 0.00105 0.00142 -0.00010 0.00163 -0.00003 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 H 1S 0.00048 -0.00071 0.00483 0.00000 0.00000 17 2S 0.00035 -0.00052 0.00092 0.00000 0.00000 18 3 C 1S -0.00031 0.00000 0.00000 0.00000 0.00000 19 2S 0.00349 -0.00044 0.00000 0.00000 0.00000 20 2PX 0.00000 0.00000 0.00185 0.00000 0.00000 21 2PY 0.00272 -0.00100 0.00000 0.00000 0.00000 22 2PZ 0.00000 0.00000 0.00000 0.00000 0.00385 23 3S 0.00277 -0.00053 0.00000 0.00000 0.00000 24 3PX 0.00000 0.00000 0.00039 0.00000 0.00000 25 3PY 0.00088 -0.00049 0.00000 0.00000 0.00000 26 3PZ 0.00000 0.00000 0.00000 0.00000 0.00229 27 4XX 0.00000 0.00001 0.00000 0.00000 0.00000 28 4YY -0.00007 -0.00007 0.00000 0.00000 0.00000 29 4ZZ -0.00007 0.00002 0.00000 0.00000 0.00000 30 4XY 0.00000 0.00000 -0.00040 0.00000 0.00000 31 4XZ 0.00000 0.00000 0.00000 0.00003 0.00000 32 4YZ 0.00000 0.00000 0.00000 0.00000 0.00024 33 4 H 1S 0.00000 0.00000 0.00005 0.00000 0.00000 34 2S -0.00035 0.00005 0.00020 0.00000 0.00000 35 5 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 2S 0.00001 0.00000 0.00000 0.00000 0.00000 37 2PX 0.00002 0.00000 0.00004 0.00000 0.00000 38 2PY 0.00003 0.00000 0.00003 0.00000 0.00000 39 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 3S 0.00017 0.00003 0.00005 0.00000 0.00000 41 3PX 0.00023 0.00000 0.00025 0.00000 0.00000 42 3PY 0.00047 0.00002 0.00028 0.00000 0.00000 43 3PZ 0.00000 0.00000 0.00000 0.00011 -0.00007 44 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YY 0.00000 0.00000 0.00001 0.00000 0.00000 46 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 4XY 0.00001 0.00000 0.00001 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00291 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 -0.00032 -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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S -0.00001 0.00000 0.00005 0.00000 0.00000 67 2PX -0.00004 0.00000 0.00016 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 -0.00008 0.00007 0.00016 0.00000 0.00000 71 3PX -0.00023 0.00010 0.00020 0.00000 0.00000 72 3PY 0.00003 0.00004 -0.00017 0.00000 0.00000 73 3PZ 0.00000 0.00000 0.00000 0.00017 -0.00003 74 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 76 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00001 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 0.00001 0.00000 -0.00001 -0.00005 0.00001 82 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00001 0.00000 -0.00001 -0.00005 0.00001 16 17 18 19 20 16 2 H 1S 0.21350 17 2S 0.09842 0.11904 18 3 C 1S 0.00000 0.00023 2.05160 19 2S -0.00021 -0.00380 -0.01433 0.33366 20 2PX -0.00002 -0.00084 0.00000 0.00000 0.34320 21 2PY -0.00054 -0.00753 0.00000 0.00000 0.00000 22 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 3S -0.00376 -0.01301 -0.02625 0.19849 0.00000 24 3PX -0.00038 -0.00079 0.00000 0.00000 0.04658 25 3PY -0.00322 -0.00827 0.00000 0.00000 0.00000 26 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 4XX 0.00001 0.00050 -0.00142 -0.00048 0.00000 28 4YY 0.00000 -0.00035 -0.00153 0.00104 0.00000 29 4ZZ 0.00000 0.00005 -0.00086 -0.01279 0.00000 30 4XY 0.00005 0.00020 0.00000 0.00000 0.00000 31 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 4 H 1S 0.00000 0.00001 -0.00235 0.03787 0.05140 34 2S 0.00001 0.00079 -0.00170 0.02055 0.02808 35 5 O 1S 0.00000 0.00000 0.00000 -0.00006 -0.00074 36 2S 0.00000 0.00003 -0.00002 0.00084 0.01348 37 2PX 0.00000 0.00011 -0.00037 0.01730 0.05220 38 2PY 0.00000 0.00016 -0.00006 0.00271 0.01031 39 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 3S 0.00001 0.00004 -0.00003 -0.00437 0.01816 41 3PX 0.00003 0.00090 -0.00370 0.03298 0.04231 42 3PY 0.00003 0.00140 -0.00091 0.00797 0.01546 43 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XX 0.00000 -0.00001 -0.00021 0.00270 0.00017 45 4YY 0.00000 0.00003 0.00000 0.00013 0.00118 46 4ZZ 0.00000 0.00000 0.00000 -0.00040 -0.00054 47 4XY 0.00000 0.00000 -0.00014 0.00148 0.00313 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 6 O 1S 0.00000 0.00017 0.00000 0.00000 0.00000 51 2S -0.00006 -0.00259 0.00000 -0.00003 -0.00007 52 2PX -0.00015 -0.00357 0.00000 -0.00004 0.00005 53 2PY -0.00001 -0.00016 0.00000 -0.00020 -0.00015 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 3S -0.00268 -0.01452 -0.00001 -0.00004 -0.00229 56 3PX -0.00228 -0.00941 0.00003 -0.00069 0.00023 57 3PY -0.00015 -0.00042 0.00013 -0.00371 -0.00215 58 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XX 0.00012 0.00040 0.00000 0.00000 0.00002 60 4YY 0.00000 0.00014 0.00000 -0.00004 0.00001 61 4ZZ 0.00000 0.00013 0.00000 0.00000 0.00000 62 4XY 0.00002 0.00007 0.00000 0.00005 0.00003 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00020 0.00000 -0.00020 -0.00040 67 2PX 0.00000 0.00052 0.00000 -0.00071 -0.00127 68 2PY 0.00000 0.00016 0.00000 -0.00003 -0.00061 69 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 3S 0.00013 0.00143 0.00011 -0.00119 -0.00300 71 3PX 0.00025 0.00235 0.00035 -0.00389 -0.00410 72 3PY 0.00017 0.00114 0.00002 -0.00033 -0.00325 73 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XX 0.00000 -0.00001 0.00000 0.00007 0.00046 75 4YY 0.00000 0.00000 0.00000 -0.00002 -0.00010 76 4ZZ 0.00000 -0.00001 0.00000 0.00001 0.00002 77 4XY 0.00000 0.00000 0.00000 0.00002 0.00007 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 -0.00015 -0.00001 0.00016 0.00046 82 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 -0.00015 -0.00001 0.00016 0.00046 21 22 23 24 25 21 2PY 0.43228 22 2PZ 0.00000 0.39661 23 3S 0.00000 0.00000 0.22209 24 3PX 0.00000 0.00000 0.00000 0.03434 25 3PY 0.05787 0.00000 0.00000 0.00000 0.03244 26 3PZ 0.00000 0.15088 0.00000 0.00000 0.00000 27 4XX 0.00000 0.00000 -0.00200 0.00000 0.00000 28 4YY 0.00000 0.00000 0.00178 0.00000 0.00000 29 4ZZ 0.00000 0.00000 -0.00690 0.00000 0.00000 30 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 31 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 4 H 1S 0.04713 0.00000 0.04966 0.02323 0.01564 34 2S 0.02789 0.00000 0.03818 0.01629 0.01411 35 5 O 1S -0.00008 0.00000 0.00111 0.00058 -0.00039 36 2S 0.00208 0.00000 -0.01787 -0.00874 0.00434 37 2PX 0.01151 0.00000 0.00868 0.00665 0.00311 38 2PY -0.00072 0.00000 0.00235 -0.00131 0.00411 39 2PZ 0.00000 0.00281 0.00000 0.00000 0.00000 40 3S -0.00342 0.00000 -0.04938 -0.01566 0.00486 41 3PX 0.01314 0.00000 0.01618 0.00420 0.00391 42 3PY -0.00436 0.00000 0.00696 -0.00206 0.01067 43 3PZ 0.00000 0.00091 0.00000 0.00000 0.00000 44 4XX 0.00175 0.00000 0.00253 -0.00027 0.00061 45 4YY 0.00000 0.00000 0.00017 -0.00009 -0.00028 46 4ZZ 0.00014 0.00000 -0.00031 0.00032 0.00011 47 4XY 0.00024 0.00000 0.00038 0.00012 0.00016 48 4XZ 0.00000 0.00168 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00041 0.00000 0.00000 0.00000 50 6 O 1S 0.00000 0.00000 -0.00013 0.00000 -0.00015 51 2S -0.00009 0.00000 0.00209 0.00034 0.00190 52 2PX -0.00031 0.00000 -0.00023 0.00060 -0.00085 53 2PY -0.00034 0.00000 -0.00424 0.00255 -0.00340 54 2PZ 0.00000 -0.00014 0.00000 0.00000 0.00000 55 3S 0.00139 0.00000 0.01210 -0.00314 0.00957 56 3PX -0.00311 0.00000 -0.00107 0.00070 -0.00274 57 3PY -0.00297 0.00000 -0.01627 0.00677 -0.00791 58 3PZ 0.00000 -0.00409 0.00000 0.00000 0.00000 59 4XX -0.00003 0.00000 -0.00001 0.00014 -0.00015 60 4YY -0.00006 0.00000 -0.00064 0.00032 -0.00041 61 4ZZ -0.00002 0.00000 -0.00005 -0.00005 -0.00012 62 4XY 0.00019 0.00000 0.00005 0.00006 0.00008 63 4XZ 0.00000 0.00003 0.00000 0.00000 0.00000 64 4YZ 0.00000 -0.00001 0.00000 0.00000 0.00000 65 7 C 1S 0.00000 0.00000 0.00008 0.00015 0.00005 66 2S -0.00018 0.00000 -0.00144 -0.00106 -0.00065 67 2PX -0.00026 0.00000 -0.00576 -0.00389 0.00044 68 2PY -0.00001 0.00000 0.00048 -0.00288 -0.00097 69 2PZ 0.00000 -0.00009 0.00000 0.00000 0.00000 70 3S -0.00120 0.00000 -0.00093 -0.00089 -0.00159 71 3PX -0.00128 0.00000 -0.00888 -0.00334 0.00001 72 3PY -0.00005 0.00000 0.00077 -0.00230 -0.00072 73 3PZ 0.00000 -0.00135 0.00000 0.00000 0.00000 74 4XX -0.00003 0.00000 0.00001 0.00077 -0.00002 75 4YY 0.00000 0.00000 -0.00024 -0.00076 0.00005 76 4ZZ 0.00000 0.00000 0.00021 0.00030 -0.00005 77 4XY 0.00000 0.00000 0.00003 -0.00022 -0.00009 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00001 0.00000 0.00000 0.00000 80 8 H 1S 0.00000 0.00000 0.00015 0.00030 -0.00005 81 2S 0.00001 0.00021 0.00105 0.00142 -0.00010 82 9 H 1S 0.00000 0.00000 0.00015 0.00030 -0.00005 83 2S 0.00001 0.00021 0.00105 0.00142 -0.00010 26 27 28 29 30 26 3PZ 0.17977 27 4XX 0.00000 0.00269 28 4YY 0.00000 -0.00040 0.00111 29 4ZZ 0.00000 -0.00008 0.00008 0.00119 30 4XY 0.00000 0.00000 0.00000 0.00000 0.00272 31 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 4 H 1S 0.00000 0.00065 0.00048 -0.00071 0.00483 34 2S 0.00000 0.00081 0.00035 -0.00052 0.00092 35 5 O 1S 0.00000 -0.00013 0.00001 0.00000 -0.00010 36 2S 0.00000 0.00290 -0.00023 -0.00012 0.00176 37 2PX 0.00000 0.00395 -0.00073 -0.00046 0.00292 38 2PY 0.00000 0.00280 0.00015 -0.00006 0.00024 39 2PZ 0.00173 0.00000 0.00000 0.00000 0.00000 40 3S 0.00000 0.00315 -0.00031 -0.00052 0.00210 41 3PX 0.00000 0.00385 -0.00206 -0.00207 0.00094 42 3PY 0.00000 0.00344 -0.00062 -0.00041 0.00102 43 3PZ -0.00682 0.00000 0.00000 0.00000 0.00000 44 4XX 0.00000 0.00011 0.00000 -0.00007 0.00003 45 4YY 0.00000 0.00026 -0.00004 -0.00001 0.00002 46 4ZZ 0.00000 -0.00006 0.00001 0.00002 -0.00001 47 4XY 0.00000 0.00014 0.00001 -0.00005 -0.00005 48 4XZ 0.00100 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00021 0.00000 0.00000 0.00000 0.00000 50 6 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S 0.00000 0.00000 0.00001 0.00000 0.00000 52 2PX 0.00000 0.00000 0.00002 0.00000 0.00004 53 2PY 0.00000 0.00000 0.00003 0.00000 0.00003 54 2PZ -0.00372 0.00000 0.00000 0.00000 0.00000 55 3S 0.00000 -0.00013 0.00017 0.00003 0.00005 56 3PX 0.00000 -0.00003 0.00023 0.00000 0.00025 57 3PY 0.00000 -0.00015 0.00047 0.00002 0.00028 58 3PZ -0.01913 0.00000 0.00000 0.00000 0.00000 59 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YY 0.00000 0.00000 0.00000 0.00000 0.00001 61 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 4XY 0.00000 -0.00001 0.00001 0.00000 0.00001 63 4XZ 0.00013 0.00000 0.00000 0.00000 0.00000 64 4YZ -0.00013 0.00000 0.00000 0.00000 0.00000 65 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00006 -0.00001 0.00000 0.00005 67 2PX 0.00000 0.00037 -0.00004 0.00000 0.00016 68 2PY 0.00000 0.00004 0.00000 0.00000 0.00000 69 2PZ -0.00071 0.00000 0.00000 0.00000 0.00000 70 3S 0.00000 0.00004 -0.00008 0.00007 0.00016 71 3PX 0.00000 0.00066 -0.00023 0.00010 0.00020 72 3PY 0.00000 -0.00014 0.00003 0.00004 -0.00017 73 3PZ -0.00493 0.00000 0.00000 0.00000 0.00000 74 4XX 0.00000 0.00003 0.00000 0.00000 0.00000 75 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 76 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 4XY 0.00000 0.00002 0.00000 0.00000 0.00000 78 4XZ -0.00012 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00008 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.00009 0.00000 0.00000 0.00000 0.00000 81 2S 0.00162 -0.00003 0.00001 0.00000 -0.00001 82 9 H 1S 0.00009 0.00000 0.00000 0.00000 0.00000 83 2S 0.00163 -0.00003 0.00001 0.00000 -0.00001 31 32 33 34 35 31 4XZ 0.00126 32 4YZ 0.00000 0.00117 33 4 H 1S 0.00000 0.00000 0.21350 34 2S 0.00000 0.00000 0.09842 0.11903 35 5 O 1S 0.00000 0.00000 0.00000 0.00017 2.07541 36 2S 0.00000 0.00000 -0.00006 -0.00259 -0.04166 37 2PX 0.00000 0.00000 -0.00015 -0.00357 0.00000 38 2PY 0.00000 0.00000 -0.00001 -0.00016 0.00000 39 2PZ 0.00283 0.00063 0.00000 0.00000 0.00000 40 3S 0.00000 0.00000 -0.00268 -0.01452 -0.04038 41 3PX 0.00000 0.00000 -0.00228 -0.00941 0.00000 42 3PY 0.00000 0.00000 -0.00015 -0.00042 0.00000 43 3PZ 0.00449 0.00112 0.00000 0.00000 0.00000 44 4XX 0.00000 0.00000 0.00012 0.00040 -0.00060 45 4YY 0.00000 0.00000 0.00000 0.00014 -0.00043 46 4ZZ 0.00000 0.00000 0.00000 0.00013 -0.00038 47 4XY 0.00000 0.00000 0.00002 0.00007 0.00000 48 4XZ 0.00012 -0.00002 0.00000 0.00000 0.00000 49 4YZ 0.00015 -0.00001 0.00000 0.00000 0.00000 50 6 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S 0.00000 0.00000 0.00000 0.00003 0.00000 52 2PX 0.00000 0.00000 0.00000 0.00011 0.00000 53 2PY 0.00000 0.00000 0.00000 0.00016 0.00000 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 3S 0.00000 0.00000 0.00001 0.00004 -0.00001 56 3PX 0.00000 0.00000 0.00003 0.00090 0.00000 57 3PY 0.00000 0.00000 0.00003 0.00140 0.00002 58 3PZ 0.00011 -0.00007 0.00000 0.00000 0.00000 59 4XX 0.00000 0.00000 0.00000 -0.00001 0.00000 60 4YY 0.00000 0.00000 0.00000 0.00003 0.00000 61 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00000 0.00000 0.00020 -0.00001 67 2PX 0.00000 0.00000 0.00000 0.00052 -0.00022 68 2PY 0.00000 0.00000 0.00000 0.00016 -0.00040 69 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 3S 0.00000 0.00000 0.00013 0.00143 0.00105 71 3PX 0.00000 0.00000 0.00025 0.00235 0.00014 72 3PY 0.00000 0.00000 0.00017 0.00114 -0.00017 73 3PZ 0.00017 -0.00003 0.00000 0.00000 0.00000 74 4XX 0.00000 0.00000 0.00000 -0.00001 0.00001 75 4YY 0.00000 0.00000 0.00000 0.00000 -0.00008 76 4ZZ 0.00000 0.00000 0.00000 -0.00001 0.00000 77 4XY 0.00000 0.00000 0.00000 0.00000 -0.00009 78 4XZ 0.00001 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 -0.00005 0.00001 0.00000 -0.00015 0.00004 82 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S -0.00005 0.00001 0.00000 -0.00015 0.00004 36 37 38 39 40 36 2S 0.50624 37 2PX 0.00000 0.53784 38 2PY 0.00000 0.00000 0.65998 39 2PZ 0.00000 0.00000 0.00000 0.83129 40 3S 0.44778 0.00000 0.00000 0.00000 0.72531 41 3PX 0.00000 0.13901 0.00000 0.00000 0.00000 42 3PY 0.00000 0.00000 0.21068 0.00000 0.00000 43 3PZ 0.00000 0.00000 0.00000 0.29908 0.00000 44 4XX 0.00178 0.00000 0.00000 0.00000 0.00158 45 4YY -0.00420 0.00000 0.00000 0.00000 -0.01161 46 4ZZ -0.00581 0.00000 0.00000 0.00000 -0.00751 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 6 O 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 51 2S 0.00000 0.00000 -0.00001 0.00000 0.00035 52 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 2PY -0.00001 0.00000 -0.00008 0.00000 -0.00108 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 3S 0.00035 0.00000 -0.00108 0.00000 0.00601 56 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 57 3PY -0.00055 0.00000 -0.00603 0.00000 -0.00520 58 3PZ 0.00000 0.00000 0.00000 0.00038 0.00000 59 4XX 0.00000 0.00000 0.00000 0.00000 -0.00001 60 4YY 0.00000 0.00000 0.00001 0.00000 -0.00027 61 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00001 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 C 1S -0.00001 -0.00009 -0.00020 0.00000 0.00079 66 2S 0.00014 0.00492 0.01228 0.00000 -0.01358 67 2PX 0.00455 0.00405 0.02155 0.00000 0.00648 68 2PY 0.00800 0.01978 0.02340 0.00000 0.00801 69 2PZ 0.00000 0.00000 0.00000 0.00004 0.00000 70 3S -0.01611 0.00283 0.00992 0.00000 -0.05944 71 3PX -0.00173 -0.00114 0.00799 0.00000 -0.00465 72 3PY 0.00083 0.00908 0.00093 0.00000 -0.00247 73 3PZ 0.00000 0.00000 0.00000 0.00865 0.00000 74 4XX -0.00013 -0.00040 0.00140 0.00000 -0.00151 75 4YY 0.00198 0.00288 -0.00042 0.00000 0.00611 76 4ZZ -0.00017 -0.00022 -0.00028 0.00000 -0.00151 77 4XY 0.00196 0.00082 0.00461 0.00000 0.00154 78 4XZ 0.00000 0.00000 0.00000 0.00129 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00155 0.00000 80 8 H 1S -0.00005 -0.00009 -0.00003 -0.00013 -0.00176 81 2S -0.00071 -0.00155 -0.00111 -0.00395 -0.00309 82 9 H 1S -0.00005 -0.00009 -0.00003 -0.00013 -0.00176 83 2S -0.00071 -0.00155 -0.00111 -0.00396 -0.00308 41 42 43 44 45 41 3PX 0.14535 42 3PY 0.00000 0.26883 43 3PZ 0.00000 0.00000 0.43289 44 4XX 0.00000 0.00000 0.00000 0.00096 45 4YY 0.00000 0.00000 0.00000 -0.00013 0.00297 46 4ZZ 0.00000 0.00000 0.00000 0.00003 -0.00009 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 6 O 1S 0.00000 0.00002 0.00000 0.00000 0.00000 51 2S 0.00000 -0.00055 0.00000 0.00000 0.00000 52 2PX -0.00001 0.00000 0.00000 0.00000 0.00000 53 2PY 0.00000 -0.00603 0.00000 0.00000 0.00001 54 2PZ 0.00000 0.00000 0.00038 0.00000 0.00000 55 3S 0.00000 -0.00520 0.00000 -0.00001 -0.00027 56 3PX 0.00023 0.00000 0.00000 0.00000 0.00000 57 3PY 0.00000 -0.02492 0.00000 -0.00014 0.00002 58 3PZ 0.00000 0.00000 0.00362 0.00000 0.00000 59 4XX 0.00000 -0.00014 0.00000 0.00000 0.00000 60 4YY 0.00000 0.00002 0.00000 0.00000 0.00003 61 4ZZ 0.00000 0.00003 0.00000 0.00000 0.00000 62 4XY -0.00001 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 0.00001 0.00000 0.00000 65 7 C 1S -0.00063 -0.00298 0.00000 -0.00001 -0.00016 66 2S 0.00628 0.02914 0.00000 0.00003 0.00280 67 2PX -0.00058 0.02962 0.00000 -0.00059 0.00371 68 2PY 0.02039 0.02033 0.00000 -0.00027 0.00201 69 2PZ 0.00000 0.00000 -0.00457 0.00000 0.00000 70 3S 0.00137 0.02209 0.00000 0.00030 0.00285 71 3PX -0.00383 0.01269 0.00000 -0.00070 0.00164 72 3PY 0.01202 -0.00003 0.00000 -0.00011 0.00036 73 3PZ 0.00000 0.00000 0.02080 0.00000 0.00000 74 4XX -0.00102 0.00278 0.00000 0.00000 0.00024 75 4YY 0.00389 -0.00068 0.00000 -0.00021 -0.00005 76 4ZZ -0.00114 -0.00156 0.00000 0.00004 -0.00007 77 4XY 0.00001 0.00196 0.00000 0.00000 0.00033 78 4XZ 0.00000 0.00000 0.00248 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00269 0.00000 0.00000 80 8 H 1S -0.00169 -0.00056 -0.00336 0.00005 0.00000 81 2S -0.00441 -0.00338 -0.01696 0.00033 -0.00025 82 9 H 1S -0.00169 -0.00056 -0.00337 0.00005 0.00000 83 2S -0.00440 -0.00339 -0.01700 0.00033 -0.00025 46 47 48 49 50 46 4ZZ 0.00056 47 4XY 0.00000 0.00166 48 4XZ 0.00000 0.00000 0.00057 49 4YZ 0.00000 0.00000 0.00000 0.00149 50 6 O 1S 0.00000 0.00000 0.00000 0.00000 2.07541 51 2S 0.00000 0.00000 0.00000 0.00000 -0.04166 52 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 3S 0.00001 0.00000 0.00000 0.00000 -0.04038 56 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 57 3PY 0.00003 0.00000 0.00000 0.00000 0.00000 58 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 59 4XX 0.00000 0.00000 0.00000 0.00000 -0.00060 60 4YY 0.00000 0.00000 0.00000 0.00000 -0.00043 61 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00038 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 C 1S 0.00000 -0.00013 0.00000 0.00000 0.00000 66 2S -0.00017 0.00154 0.00000 0.00000 -0.00001 67 2PX -0.00025 0.00014 0.00000 0.00000 -0.00022 68 2PY -0.00025 0.00111 0.00000 0.00000 -0.00040 69 2PZ 0.00000 0.00000 0.00066 0.00088 0.00000 70 3S 0.00004 0.00051 0.00000 0.00000 0.00105 71 3PX -0.00011 -0.00002 0.00000 0.00000 0.00014 72 3PY 0.00007 0.00010 0.00000 0.00000 -0.00017 73 3PZ 0.00000 0.00000 0.00017 0.00065 0.00000 74 4XX -0.00001 -0.00008 0.00000 0.00000 0.00001 75 4YY -0.00002 0.00020 0.00000 0.00000 -0.00008 76 4ZZ 0.00002 -0.00002 0.00000 0.00000 0.00000 77 4XY -0.00005 0.00001 0.00000 0.00000 -0.00009 78 4XZ 0.00000 0.00000 -0.00005 0.00010 0.00000 79 4YZ 0.00000 0.00000 -0.00006 0.00015 0.00000 80 8 H 1S 0.00000 0.00002 0.00005 0.00001 0.00000 81 2S 0.00005 -0.00003 0.00017 -0.00007 0.00004 82 9 H 1S 0.00000 0.00002 0.00005 0.00001 0.00000 83 2S 0.00005 -0.00003 0.00017 -0.00007 0.00004 51 52 53 54 55 51 2S 0.50625 52 2PX 0.00000 0.53786 53 2PY 0.00000 0.00000 0.65996 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 0.13902 0.00000 0.00000 0.00000 57 3PY 0.00000 0.00000 0.21066 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 -0.01160 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 C 1S -0.00001 -0.00009 -0.00020 0.00000 0.00079 66 2S 0.00014 0.00491 0.01229 0.00000 -0.01358 67 2PX 0.00455 0.00404 0.02154 0.00000 0.00648 68 2PY 0.00801 0.01978 0.02342 0.00000 0.00802 69 2PZ 0.00000 0.00000 0.00000 0.00004 0.00000 70 3S -0.01611 0.00283 0.00993 0.00000 -0.05945 71 3PX -0.00173 -0.00114 0.00799 0.00000 -0.00464 72 3PY 0.00083 0.00908 0.00093 0.00000 -0.00247 73 3PZ 0.00000 0.00000 0.00000 0.00865 0.00000 74 4XX -0.00013 -0.00040 0.00140 0.00000 -0.00151 75 4YY 0.00198 0.00288 -0.00042 0.00000 0.00611 76 4ZZ -0.00017 -0.00022 -0.00028 0.00000 -0.00151 77 4XY 0.00196 0.00082 0.00462 0.00000 0.00153 78 4XZ 0.00000 0.00000 0.00000 0.00129 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00155 0.00000 80 8 H 1S -0.00005 -0.00009 -0.00003 -0.00013 -0.00176 81 2S -0.00071 -0.00155 -0.00111 -0.00395 -0.00309 82 9 H 1S -0.00005 -0.00009 -0.00003 -0.00013 -0.00176 83 2S -0.00071 -0.00155 -0.00111 -0.00396 -0.00308 56 57 58 59 60 56 3PX 0.14538 57 3PY 0.00000 0.26880 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 C 1S -0.00063 -0.00298 0.00000 -0.00001 -0.00016 66 2S 0.00628 0.02915 0.00000 0.00003 0.00280 67 2PX -0.00058 0.02961 0.00000 -0.00059 0.00371 68 2PY 0.02038 0.02035 0.00000 -0.00027 0.00201 69 2PZ 0.00000 0.00000 -0.00457 0.00000 0.00000 70 3S 0.00137 0.02209 0.00000 0.00030 0.00285 71 3PX -0.00383 0.01269 0.00000 -0.00070 0.00164 72 3PY 0.01202 -0.00003 0.00000 -0.00011 0.00036 73 3PZ 0.00000 0.00000 0.02080 0.00000 0.00000 74 4XX -0.00102 0.00277 0.00000 0.00000 0.00024 75 4YY 0.00389 -0.00068 0.00000 -0.00021 -0.00005 76 4ZZ -0.00114 -0.00157 0.00000 0.00004 -0.00007 77 4XY 0.00001 0.00196 0.00000 0.00000 0.00033 78 4XZ 0.00000 0.00000 0.00248 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00269 0.00000 0.00000 80 8 H 1S -0.00169 -0.00056 -0.00336 0.00005 0.00000 81 2S -0.00441 -0.00339 -0.01696 0.00033 -0.00025 82 9 H 1S -0.00169 -0.00056 -0.00337 0.00005 0.00000 83 2S -0.00440 -0.00339 -0.01700 0.00033 -0.00025 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 C 1S 0.00000 -0.00013 0.00000 0.00000 2.04964 66 2S -0.00017 0.00154 0.00000 0.00000 -0.01428 67 2PX -0.00025 0.00014 0.00000 0.00000 0.00000 68 2PY -0.00025 0.00111 0.00000 0.00000 0.00000 69 2PZ 0.00000 0.00000 0.00066 0.00088 0.00000 70 3S 0.00004 0.00051 0.00000 0.00000 -0.02743 71 3PX -0.00011 -0.00002 0.00000 0.00000 0.00000 72 3PY 0.00007 0.00010 0.00000 0.00000 0.00000 73 3PZ 0.00000 0.00000 0.00017 0.00065 0.00000 74 4XX -0.00001 -0.00008 0.00000 0.00000 -0.00136 75 4YY -0.00002 0.00020 0.00000 0.00000 -0.00104 76 4ZZ 0.00002 -0.00002 0.00000 0.00000 -0.00145 77 4XY -0.00005 0.00001 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 -0.00005 0.00010 0.00000 79 4YZ 0.00000 0.00000 -0.00006 0.00015 0.00000 80 8 H 1S 0.00000 0.00002 0.00005 0.00001 -0.00188 81 2S 0.00005 -0.00003 0.00017 -0.00007 -0.00106 82 9 H 1S 0.00000 0.00002 0.00005 0.00001 -0.00188 83 2S 0.00005 -0.00003 0.00017 -0.00007 -0.00106 66 67 68 69 70 66 2S 0.34333 67 2PX 0.00000 0.38188 68 2PY 0.00000 0.00000 0.29192 69 2PZ 0.00000 0.00000 0.00000 0.47092 70 3S 0.21025 0.00000 0.00000 0.00000 0.22855 71 3PX 0.00000 0.07747 0.00000 0.00000 0.00000 72 3PY 0.00000 0.00000 0.04034 0.00000 0.00000 73 3PZ 0.00000 0.00000 0.00000 0.09079 0.00000 74 4XX -0.00060 0.00000 0.00000 0.00000 -0.00012 75 4YY -0.00720 0.00000 0.00000 0.00000 -0.00811 76 4ZZ 0.00061 0.00000 0.00000 0.00000 0.00377 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 0.03316 0.02947 0.00000 0.07139 0.04170 81 2S 0.01619 0.01519 0.00000 0.04557 0.02524 82 9 H 1S 0.03316 0.02938 0.00000 0.07147 0.04171 83 2S 0.01617 0.01515 0.00000 0.04563 0.02525 71 72 73 74 75 71 3PX 0.05293 72 3PY 0.00000 0.02554 73 3PZ 0.00000 0.00000 0.06686 74 4XX 0.00000 0.00000 0.00000 0.00146 75 4YY 0.00000 0.00000 0.00000 -0.00028 0.00339 76 4ZZ 0.00000 0.00000 0.00000 0.00003 -0.00059 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 0.01660 0.00000 0.02891 -0.00008 -0.00140 81 2S 0.01266 0.00000 0.02088 -0.00002 -0.00261 82 9 H 1S 0.01655 0.00000 0.02894 -0.00008 -0.00140 83 2S 0.01261 0.00000 0.02090 -0.00003 -0.00262 76 77 78 79 80 76 4ZZ 0.00188 77 4XY 0.00000 0.00354 78 4XZ 0.00000 0.00000 0.00332 79 4YZ 0.00000 0.00000 0.00000 0.00149 80 8 H 1S 0.00312 0.00000 0.00498 0.00000 0.22389 81 2S 0.00259 0.00000 0.00144 0.00000 0.11774 82 9 H 1S 0.00313 0.00000 0.00498 0.00000 -0.00073 83 2S 0.00260 0.00000 0.00144 0.00000 -0.01239 81 82 83 81 2S 0.17946 82 9 H 1S -0.01239 0.22389 83 2S -0.04743 0.11777 0.17957 Gross orbital populations: 1 1 1 C 1S 1.99164 2 2S 0.70734 3 2PX 0.62355 4 2PY 0.77074 5 2PZ 0.64676 6 3S 0.44673 7 3PX 0.11214 8 3PY 0.16162 9 3PZ 0.44323 10 4XX 0.01375 11 4YY 0.00876 12 4ZZ -0.02655 13 4XY 0.02048 14 4XZ 0.00906 15 4YZ 0.00919 16 2 H 1S 0.52711 17 2S 0.30798 18 3 C 1S 1.99164 19 2S 0.70734 20 2PX 0.62358 21 2PY 0.77071 22 2PZ 0.64676 23 3S 0.44673 24 3PX 0.11215 25 3PY 0.16159 26 3PZ 0.44324 27 4XX 0.01375 28 4YY 0.00876 29 4ZZ -0.02655 30 4XY 0.02049 31 4XZ 0.00906 32 4YZ 0.00919 33 4 H 1S 0.52711 34 2S 0.30798 35 5 O 1S 1.99237 36 2S 0.90166 37 2PX 0.81651 38 2PY 0.95716 39 2PZ 1.13825 40 3S 1.00015 41 3PX 0.40188 42 3PY 0.56072 43 3PZ 0.69321 44 4XX 0.01052 45 4YY 0.00015 46 4ZZ -0.01463 47 4XY 0.01100 48 4XZ 0.00467 49 4YZ 0.00377 50 6 O 1S 1.99237 51 2S 0.90166 52 2PX 0.81653 53 2PY 0.95714 54 2PZ 1.13825 55 3S 1.00015 56 3PX 0.40191 57 3PY 0.56069 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 C 1S 1.99192 66 2S 0.71028 67 2PX 0.66454 68 2PY 0.52891 69 2PZ 0.78820 70 3S 0.45775 71 3PX 0.17376 72 3PY 0.09750 73 3PZ 0.30554 74 4XX 0.00400 75 4YY 0.00326 76 4ZZ 0.00679 77 4XY 0.02538 78 4XZ 0.02358 79 4YZ 0.01033 80 8 H 1S 0.54037 81 2S 0.31282 82 9 H 1S 0.54037 83 2S 0.31287 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.815486 0.372818 0.635540 -0.041708 -0.044225 0.249934 2 H 0.372818 0.529377 -0.041710 0.000813 0.002725 -0.034933 3 C 0.635540 -0.041710 4.815482 0.372818 0.249930 -0.044221 4 H -0.041708 0.000813 0.372818 0.529370 -0.034932 0.002725 5 O -0.044225 0.002725 0.249930 -0.034932 8.165632 -0.040067 6 O 0.249934 -0.034933 -0.044221 0.002725 -0.040067 8.165637 7 C -0.059906 0.006327 -0.059907 0.006326 0.263308 0.263299 8 H 0.005253 -0.000162 0.005250 -0.000162 -0.042469 -0.042472 9 H 0.005255 -0.000162 0.005258 -0.000162 -0.042512 -0.042514 7 8 9 1 C -0.059906 0.005253 0.005255 2 H 0.006327 -0.000162 -0.000162 3 C -0.059907 0.005250 0.005258 4 H 0.006326 -0.000162 -0.000162 5 O 0.263308 -0.042469 -0.042512 6 O 0.263299 -0.042472 -0.042514 7 C 4.648232 0.362045 0.362004 8 H 0.362045 0.638841 -0.072937 9 H 0.362004 -0.072937 0.639005 Mulliken charges: 1 1 C 0.061553 2 H 0.164907 3 C 0.061560 4 H 0.164912 5 O -0.477391 6 O -0.477389 7 C 0.208271 8 H 0.146813 9 H 0.146764 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.226460 3 C 0.226472 5 O -0.477391 6 O -0.477389 7 C 0.501848 Electronic spatial extent (au): = 298.1000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5849 Y= -0.0001 Z= 0.0007 Tot= 0.5849 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.1250 YY= -30.9153 ZZ= -29.4400 XY= -0.0007 XZ= 0.0000 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7017 YY= -3.0885 ZZ= -1.6132 XY= -0.0007 XZ= 0.0000 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.5824 YYY= -0.0021 ZZZ= -0.0014 XYY= 6.3306 XXY= 0.0018 XXZ= -0.0011 XZZ= -3.4843 YZZ= 0.0003 YYZ= 0.0005 XYZ= 0.0016 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -167.5157 YYYY= -155.9858 ZZZZ= -33.6553 XXXY= 0.0029 XXXZ= 0.0079 YYYX= -0.0021 YYYZ= -0.0051 ZZZX= 0.0023 ZZZY= -0.0063 XXYY= -47.2364 XXZZ= -36.6949 YYZZ= -32.2130 XXYZ= 0.0003 YYXZ= 0.0006 ZZXY= 0.0003 N-N= 1.773466995102D+02 E-N=-9.797049848920D+02 KE= 2.647843147199D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176726 29.026823 2 O -19.176723 29.026992 3 O -10.293185 15.888617 4 O -10.234369 15.873613 5 O -10.233459 15.887531 6 O -1.107630 2.295345 7 O -1.013737 2.786319 8 O -0.770242 1.766521 9 O -0.649675 1.924989 10 O -0.614700 1.770104 11 O -0.538742 1.341627 12 O -0.501861 1.253882 13 O -0.451664 1.616608 14 O -0.443384 1.787936 15 O -0.389208 2.026127 16 O -0.357478 2.535427 17 O -0.353812 1.351990 18 O -0.347468 2.236404 19 O -0.191975 1.995302 20 V 0.042418 1.664943 21 V 0.112059 1.840076 22 V 0.118616 1.008536 23 V 0.129509 1.348515 24 V 0.143846 1.909490 25 V 0.165974 1.422650 26 V 0.167022 1.107939 27 V 0.190028 2.555761 28 V 0.327813 1.716720 29 V 0.391416 2.440700 30 V 0.483863 1.792964 31 V 0.518109 1.930684 32 V 0.526158 2.582231 33 V 0.546608 2.673599 34 V 0.585895 1.861125 35 V 0.605870 2.605336 36 V 0.622587 2.152743 37 V 0.670707 2.040761 38 V 0.730506 2.069395 39 V 0.813396 2.641185 40 V 0.813471 2.563493 41 V 0.829084 2.799635 42 V 0.868554 2.450715 43 V 0.899615 2.675319 44 V 0.970041 3.538364 45 V 1.000430 2.407182 46 V 1.032081 2.468155 47 V 1.058353 2.711860 48 V 1.064790 3.192341 49 V 1.137057 2.683765 50 V 1.212427 2.708617 51 V 1.344263 3.220572 52 V 1.389424 2.541246 53 V 1.401976 2.492497 54 V 1.456335 2.705909 55 V 1.511587 2.854720 56 V 1.575879 2.707607 57 V 1.694896 2.857700 58 V 1.704694 2.715776 59 V 1.892676 3.538128 60 V 1.908048 3.769498 61 V 1.935342 3.487331 62 V 1.973117 3.349170 63 V 1.981764 3.725588 64 V 2.041026 3.725966 65 V 2.185630 3.700317 66 V 2.202678 3.900794 67 V 2.212776 3.449365 68 V 2.219679 3.422870 69 V 2.368028 3.618268 70 V 2.426298 3.728128 71 V 2.547946 4.371600 72 V 2.550061 3.799377 73 V 2.673928 4.398909 74 V 2.730928 4.887166 75 V 2.736043 4.359442 76 V 2.857951 4.565457 77 V 2.906008 4.700544 78 V 3.104389 4.803474 79 V 3.928346 10.624490 80 V 4.016964 11.007316 81 V 4.148086 10.351261 82 V 4.294237 10.115814 83 V 4.342261 10.010248 Total kinetic energy from orbitals= 2.647843147199D+02 1\1\GINC-CX1-1-10-2\FOpt\RB3LYP\6-31G(d)\C3H4O2\SCAN-USER-1\01-Dec-201 6\0\\# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafi ne pop=full gfprint\\DEC1 HLY ex2 dioxole OPT 631G\\0,1\C,0.9836932,-0 .6633186171,-0.0001143212\H,1.7783005508,-1.3922049448,-0.0002629029\C ,0.9824428855,0.6652912959,0.0000308194\H,1.7756607545,1.3956910028,0. 0002782596\O,-0.3151624852,1.1566815299,-0.0001589353\O,-0.3129674752, -1.1571997653,-0.0003452801\C,-1.1558167486,-0.001058559,0.0001414847\ H,-1.7845740028,-0.0016214617,-0.9013831587\H,-1.7837776789,-0.0017414 806,0.9022450344\\Version=ES64L-G09RevD.01\State=1-A\HF=-267.1102186\R MSD=1.904e-09\RMSF=1.563e-04\Dipole=0.2301352,0.0002256,0.0002773\Quad rupole=3.4956186,-2.296229,-1.1993896,0.0056377,0.0000312,0.0002579\PG =C01 [X(C3H4O2)]\\@ LENDING MONEY TO FRIENDS CAUSES THEM TO LOSE THEIR MEMORIES. -- PETER'S THEORY OF RECIPROCAL INHIBITION OF FISCAL RECALL Job cpu time: 0 days 0 hours 2 minutes 1.5 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 2 Normal termination of Gaussian 09 at Thu Dec 1 16:12:58 2016. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "chk.chk" ----------------------------- DEC1 HLY ex2 dioxole OPT 631G ----------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.9836932,-0.6633186171,-0.0001143212 H,0,1.7783005508,-1.3922049448,-0.0002629029 C,0,0.9824428855,0.6652912959,0.0000308194 H,0,1.7756607545,1.3956910028,0.0002782596 O,0,-0.3151624852,1.1566815299,-0.0001589353 O,0,-0.3129674752,-1.1571997653,-0.0003452801 C,0,-1.1558167486,-0.001058559,0.0001414847 H,0,-1.7845740028,-0.0016214617,-0.9013831587 H,0,-1.7837776789,-0.0017414806,0.9022450344 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0783 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3286 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3875 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0783 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.3875 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.4308 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.4308 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0991 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.0991 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 132.5838 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 116.6189 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 110.7973 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 132.5851 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 110.7951 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 116.6198 calculate D2E/DX2 analytically ! ! A7 A(3,5,7) 105.2428 calculate D2E/DX2 analytically ! ! A8 A(1,6,7) 105.2416 calculate D2E/DX2 analytically ! ! A9 A(5,7,6) 107.9232 calculate D2E/DX2 analytically ! ! A10 A(5,7,8) 109.655 calculate D2E/DX2 analytically ! ! A11 A(5,7,9) 109.6551 calculate D2E/DX2 analytically ! ! A12 A(6,7,8) 109.6516 calculate D2E/DX2 analytically ! ! A13 A(6,7,9) 109.6538 calculate D2E/DX2 analytically ! ! A14 A(8,7,9) 110.2645 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -0.0171 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 179.9843 calculate D2E/DX2 analytically ! ! D3 D(6,1,3,4) 179.9957 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,5) -0.0029 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,7) 179.9908 calculate D2E/DX2 analytically ! ! D6 D(3,1,6,7) -0.0197 calculate D2E/DX2 analytically ! ! D7 D(1,3,5,7) 0.0243 calculate D2E/DX2 analytically ! ! D8 D(4,3,5,7) -179.9746 calculate D2E/DX2 analytically ! ! D9 D(3,5,7,6) -0.0358 calculate D2E/DX2 analytically ! ! D10 D(3,5,7,8) -119.4317 calculate D2E/DX2 analytically ! ! D11 D(3,5,7,9) 119.3629 calculate D2E/DX2 analytically ! ! D12 D(1,6,7,5) 0.0341 calculate D2E/DX2 analytically ! ! D13 D(1,6,7,8) 119.4323 calculate D2E/DX2 analytically ! ! D14 D(1,6,7,9) -119.3654 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 0.983693 -0.663319 -0.000114 2 1 0 1.778301 -1.392205 -0.000263 3 6 0 0.982443 0.665291 0.000031 4 1 0 1.775661 1.395691 0.000278 5 8 0 -0.315162 1.156682 -0.000159 6 8 0 -0.312967 -1.157200 -0.000345 7 6 0 -1.155817 -0.001059 0.000141 8 1 0 -1.784574 -0.001621 -0.901383 9 1 0 -1.783778 -0.001741 0.902245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078275 0.000000 3 C 1.328611 2.206055 0.000000 4 H 2.206067 2.787897 1.078276 0.000000 5 O 2.235940 3.298395 1.387532 2.104440 0.000000 6 O 1.387533 2.104431 2.235970 3.298427 2.313882 7 C 2.239663 3.247204 2.239682 3.247225 1.430756 8 H 2.985537 3.929353 2.985582 3.929472 2.076786 9 H 2.985102 3.928907 2.985113 3.928863 2.076802 6 7 8 9 6 O 0.000000 7 C 1.430754 0.000000 8 H 2.076742 1.099128 0.000000 9 H 2.076785 1.099148 1.803628 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 0.987655 -0.664414 -0.000040 2 1 0 1.781482 -1.394149 -0.000189 3 6 0 0.987825 0.664197 0.000105 4 1 0 1.781824 1.393748 0.000352 5 8 0 -0.309254 1.156974 -0.000085 6 8 0 -0.309533 -1.156908 -0.000271 7 6 0 -1.151146 0.000134 0.000215 8 1 0 -1.779903 0.000243 -0.901309 9 1 0 -1.779107 0.000123 0.902319 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8976228 8.5707000 4.4927893 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.866396868048 -1.255559808451 -0.000076365506 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 1.866396868048 -1.255559808451 -0.000076365506 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 1.866396868048 -1.255559808451 -0.000076365506 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.866396868048 -1.255559808451 -0.000076365506 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 3.366513344343 -2.634560313487 -0.000357144098 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 3.366513344343 -2.634560313487 -0.000357144098 0.1612777588D+00 0.1000000000D+01 Atom C3 Shell 7 S 6 bf 18 - 18 1.866718986611 1.255150155627 0.000197910535 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 8 SP 3 bf 19 - 22 1.866718986611 1.255150155627 0.000197910535 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 9 SP 1 bf 23 - 26 1.866718986611 1.255150155627 0.000197910535 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 10 D 1 bf 27 - 32 1.866718986611 1.255150155627 0.000197910535 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 11 S 3 bf 33 - 33 3.367158665201 2.633801836798 0.000665504697 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 12 S 1 bf 34 - 34 3.367158665201 2.633801836798 0.000665504697 0.1612777588D+00 0.1000000000D+01 Atom O5 Shell 13 S 6 bf 35 - 35 -0.584405383887 2.186364806046 -0.000160673820 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 O5 Shell 14 SP 3 bf 36 - 39 -0.584405383887 2.186364806046 -0.000160673820 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 O5 Shell 15 SP 1 bf 40 - 43 -0.584405383887 2.186364806046 -0.000160673820 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O5 Shell 16 D 1 bf 44 - 49 -0.584405383887 2.186364806046 -0.000160673820 0.8000000000D+00 0.1000000000D+01 Atom O6 Shell 17 S 6 bf 50 - 50 -0.584933334532 -2.186239081453 -0.000512814475 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 -0.584933334532 -2.186239081453 -0.000512814475 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 -0.584933334532 -2.186239081453 -0.000512814475 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O6 Shell 20 D 1 bf 59 - 64 -0.584933334532 -2.186239081453 -0.000512814475 0.8000000000D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 -2.175350379470 0.000253159074 0.000407037651 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 C7 Shell 22 SP 3 bf 66 - 69 -2.175350379470 0.000253159074 0.000407037651 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 C7 Shell 23 SP 1 bf 70 - 73 -2.175350379470 0.000253159074 0.000407037651 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 -2.175350379470 0.000253159074 0.000407037651 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 -3.363529851971 0.000460027225 -1.703227640451 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 -3.363529851971 0.000460027225 -1.703227640451 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 27 S 3 bf 82 - 82 -3.362025261359 0.000231615220 1.705135690134 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 -3.362025261359 0.000231615220 1.705135690134 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 177.3466995102 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: "chk.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) = -267.110218561 A.U. after 1 cycles NFock= 1 Conv=0.17D-09 -V/T= 2.0088 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 83 NBasis= 83 NAE= 19 NBE= 19 NFC= 0 NFV= 0 NROrb= 83 NOA= 19 NOB= 19 NVA= 64 NVB= 64 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=6983111. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 27 vectors produced by pass 0 Test12= 4.05D-15 3.33D-09 XBig12= 4.62D+01 5.48D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 4.05D-15 3.33D-09 XBig12= 1.15D+01 8.96D-01. 27 vectors produced by pass 2 Test12= 4.05D-15 3.33D-09 XBig12= 8.60D-02 8.83D-02. 27 vectors produced by pass 3 Test12= 4.05D-15 3.33D-09 XBig12= 2.52D-04 4.78D-03. 27 vectors produced by pass 4 Test12= 4.05D-15 3.33D-09 XBig12= 4.76D-07 1.64D-04. 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= 2.75D-13 1.06D-07. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 161 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 -- -19.17673 -19.17672 -10.29318 -10.23437 -10.23346 Alpha occ. eigenvalues -- -1.10763 -1.01374 -0.77024 -0.64968 -0.61470 Alpha occ. eigenvalues -- -0.53874 -0.50186 -0.45166 -0.44338 -0.38921 Alpha occ. eigenvalues -- -0.35748 -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 0.52616 0.54661 0.58590 Alpha virt. eigenvalues -- 0.60587 0.62259 0.67071 0.73051 0.81340 Alpha virt. eigenvalues -- 0.81347 0.82908 0.86855 0.89961 0.97004 Alpha virt. eigenvalues -- 1.00043 1.03208 1.05835 1.06479 1.13706 Alpha virt. eigenvalues -- 1.21243 1.34426 1.38942 1.40198 1.45633 Alpha virt. eigenvalues -- 1.51159 1.57588 1.69490 1.70469 1.89268 Alpha virt. eigenvalues -- 1.90805 1.93534 1.97312 1.98176 2.04103 Alpha virt. eigenvalues -- 2.18563 2.20268 2.21278 2.21968 2.36803 Alpha virt. eigenvalues -- 2.42630 2.54795 2.55006 2.67393 2.73093 Alpha virt. eigenvalues -- 2.73604 2.85795 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 -- -19.17673 -19.17672 -10.29318 -10.23437 -10.23346 1 1 C 1S 0.00001 -0.00001 -0.00009 0.70153 0.70242 2 2S 0.00019 0.00021 -0.00033 0.03423 0.03499 3 2PX -0.00032 -0.00017 -0.00005 -0.00077 -0.00079 4 2PY -0.00009 -0.00013 -0.00016 -0.00045 0.00009 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00189 -0.00106 0.00051 -0.00462 -0.01152 7 3PX 0.00169 0.00031 -0.00113 0.00008 -0.00015 8 3PY 0.00017 0.00052 0.00081 0.00019 -0.00287 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00012 0.00003 0.00018 -0.00652 -0.00616 11 4YY 0.00014 -0.00004 -0.00001 -0.00659 -0.00628 12 4ZZ 0.00003 -0.00002 -0.00013 -0.00698 -0.00681 13 4XY 0.00005 0.00010 -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 H 1S 0.00000 0.00012 0.00008 -0.00042 -0.00031 17 2S -0.00028 0.00015 0.00067 0.00120 0.00119 18 3 C 1S -0.00001 -0.00001 -0.00009 0.70208 -0.70188 19 2S -0.00016 0.00024 -0.00033 0.03425 -0.03496 20 2PX 0.00029 -0.00022 -0.00005 -0.00077 0.00079 21 2PY -0.00007 0.00014 0.00016 0.00045 0.00009 22 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 3S 0.00171 -0.00134 0.00051 -0.00463 0.01151 24 3PX -0.00162 0.00056 -0.00113 0.00008 0.00015 25 3PY 0.00009 -0.00054 -0.00081 -0.00019 -0.00287 26 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 4XX -0.00012 0.00005 0.00018 -0.00652 0.00616 28 4YY -0.00015 -0.00001 -0.00001 -0.00660 0.00627 29 4ZZ -0.00004 -0.00002 -0.00013 -0.00699 0.00680 30 4XY 0.00003 -0.00011 0.00002 -0.00002 -0.00003 31 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 4 H 1S 0.00002 0.00012 0.00008 -0.00043 0.00031 34 2S 0.00030 0.00010 0.00067 0.00120 -0.00119 35 5 O 1S -0.64570 0.75403 -0.00006 0.00005 0.00005 36 2S -0.01672 0.01964 0.00004 0.00046 -0.00009 37 2PX -0.00020 0.00021 0.00010 -0.00004 0.00002 38 2PY 0.00060 -0.00067 -0.00001 -0.00007 -0.00003 39 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 3S -0.00868 0.00964 0.00105 -0.00194 -0.00059 41 3PX -0.00024 0.00015 -0.00057 -0.00030 0.00082 42 3PY 0.00022 -0.00035 0.00053 0.00107 -0.00015 43 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XX 0.00533 -0.00622 -0.00021 -0.00018 0.00054 45 4YY 0.00533 -0.00628 -0.00053 0.00014 0.00014 46 4ZZ 0.00532 -0.00615 0.00013 0.00045 -0.00019 47 4XY 0.00002 -0.00001 -0.00025 0.00011 -0.00030 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 6 O 1S 0.75402 0.64572 -0.00006 0.00005 -0.00005 51 2S 0.01954 0.01683 0.00004 0.00046 0.00009 52 2PX 0.00023 0.00017 0.00010 -0.00004 -0.00002 53 2PY 0.00070 0.00057 0.00001 0.00007 -0.00003 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 3S 0.01006 0.00819 0.00105 -0.00194 0.00059 56 3PX 0.00026 0.00011 -0.00057 -0.00030 -0.00082 57 3PY 0.00027 0.00031 -0.00053 -0.00107 -0.00015 58 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XX -0.00623 -0.00533 -0.00021 -0.00018 -0.00054 60 4YY -0.00624 -0.00538 -0.00053 0.00014 -0.00014 61 4ZZ -0.00620 -0.00525 0.00013 0.00045 0.00019 62 4XY 0.00002 0.00000 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 C 1S 0.00000 0.00002 0.99304 0.00001 0.00000 66 2S 0.00003 0.00035 0.04858 -0.00047 0.00000 67 2PX 0.00002 0.00027 0.00103 0.00018 0.00000 68 2PY -0.00042 0.00003 0.00000 0.00000 0.00003 69 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 3S -0.00022 -0.00278 -0.01331 0.00274 0.00000 71 3PX -0.00006 -0.00082 -0.00030 0.00180 0.00000 72 3PY 0.00121 -0.00009 0.00000 0.00000 0.00042 73 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XX 0.00001 0.00018 -0.00871 0.00030 0.00000 75 4YY 0.00003 0.00039 -0.00872 0.00005 0.00000 76 4ZZ 0.00000 0.00003 -0.00881 -0.00014 0.00000 77 4XY -0.00020 0.00002 0.00000 0.00000 -0.00004 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 0.00015 -0.00014 -0.00012 0.00000 81 2S 0.00000 0.00005 0.00262 0.00011 0.00000 82 9 H 1S 0.00001 0.00015 -0.00014 -0.00012 0.00000 83 2S 0.00000 0.00005 0.00262 0.00011 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -1.10763 -1.01374 -0.77024 -0.64968 -0.61470 1 1 C 1S -0.05906 0.04458 -0.13111 -0.06930 0.09835 2 2S 0.10914 -0.08548 0.26362 0.14010 -0.20417 3 2PX -0.07578 0.07514 0.00201 0.11806 -0.00033 4 2PY 0.00912 0.04842 0.07966 0.16706 0.14817 5 2PZ -0.00001 0.00001 0.00000 0.00005 0.00004 6 3S 0.03808 0.01423 0.17369 0.11070 -0.17621 7 3PX 0.00570 -0.03775 0.01181 0.03340 -0.01999 8 3PY -0.00249 0.02816 0.00844 0.02820 0.03958 9 3PZ 0.00000 0.00000 0.00000 0.00001 0.00001 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 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.01212 -0.01367 0.07080 0.04647 -0.12714 17 2S -0.00538 0.01506 0.01192 0.01194 -0.05178 18 3 C 1S -0.05906 -0.04458 -0.13111 -0.06931 -0.09835 19 2S 0.10914 0.08548 0.26362 0.14011 0.20416 20 2PX -0.07578 -0.07513 0.00199 0.11802 0.00036 21 2PY -0.00910 0.04843 -0.07966 -0.16708 0.14818 22 2PZ -0.00001 -0.00001 -0.00001 0.00002 0.00002 23 3S 0.03808 -0.01422 0.17368 0.11070 0.17621 24 3PX 0.00570 0.03776 0.01181 0.03339 0.02000 25 3PY 0.00249 0.02815 -0.00845 -0.02821 0.03958 26 3PZ 0.00000 0.00001 0.00000 0.00001 0.00001 27 4XX 0.01164 0.01446 -0.00524 -0.01423 0.00578 28 4YY -0.00124 -0.00828 0.00766 0.00670 -0.00334 29 4ZZ -0.00944 -0.00699 -0.01421 -0.00415 -0.01101 30 4XY -0.00274 -0.00764 0.00260 0.01236 0.00150 31 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 32 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 4 H 1S 0.01212 0.01367 0.07080 0.04648 0.12714 34 2S -0.00538 -0.01507 0.01192 0.01194 0.05179 35 5 O 1S -0.13064 -0.15224 0.02008 0.07014 0.02769 36 2S 0.28333 0.33491 -0.04853 -0.16608 -0.06523 37 2PX 0.02427 0.03385 0.15755 -0.11116 0.25564 38 2PY -0.08796 -0.06287 0.03189 -0.08964 0.05694 39 2PZ 0.00002 0.00003 -0.00001 0.00003 -0.00001 40 3S 0.28482 0.35730 -0.04868 -0.20787 -0.08186 41 3PX 0.00830 0.02405 0.07440 -0.04170 0.12168 42 3PY -0.05353 -0.03886 0.01257 -0.05194 0.02363 43 3PZ 0.00001 0.00001 0.00000 0.00001 0.00000 44 4XX 0.00331 0.00508 0.00568 -0.00036 0.00903 45 4YY 0.00798 0.00023 -0.00583 0.01012 -0.00426 46 4ZZ -0.00968 -0.00899 -0.00144 -0.00149 -0.00028 47 4XY 0.00054 -0.00170 -0.01578 0.00322 -0.01064 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 6 O 1S -0.13064 0.15224 0.02007 0.07014 -0.02769 51 2S 0.28333 -0.33490 -0.04852 -0.16608 0.06524 52 2PX 0.02429 -0.03386 0.15754 -0.11115 -0.25562 53 2PY 0.08795 -0.06286 -0.03193 0.08967 0.05699 54 2PZ 0.00003 -0.00003 -0.00002 0.00004 0.00003 55 3S 0.28482 -0.35730 -0.04867 -0.20787 0.08187 56 3PX 0.00831 -0.02406 0.07440 -0.04170 -0.12167 57 3PY 0.05353 -0.03885 -0.01259 0.05195 0.02365 58 3PZ 0.00002 -0.00002 -0.00001 0.00002 0.00001 59 4XX 0.00331 -0.00508 0.00568 -0.00036 -0.00904 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 0.01577 -0.00322 -0.01064 63 4XZ 0.00000 0.00000 0.00001 0.00000 -0.00001 64 4YZ 0.00001 -0.00001 0.00000 0.00001 0.00000 65 7 C 1S -0.08182 0.00000 0.11440 -0.12717 0.00000 66 2S 0.15775 0.00000 -0.24027 0.26763 -0.00001 67 2PX 0.08487 0.00002 0.00735 -0.08856 -0.00003 68 2PY -0.00001 0.12566 0.00000 0.00000 -0.22060 69 2PZ -0.00003 0.00001 0.00003 0.00004 -0.00001 70 3S 0.02768 0.00000 -0.16903 0.25061 -0.00001 71 3PX -0.01318 0.00000 0.01337 -0.03491 -0.00001 72 3PY 0.00000 0.00550 0.00000 0.00000 -0.05691 73 3PZ 0.00001 0.00000 0.00000 0.00003 0.00000 74 4XX 0.00714 0.00001 0.00784 -0.00319 0.00000 75 4YY 0.00721 -0.00001 -0.00401 -0.01312 0.00000 76 4ZZ -0.00992 0.00000 0.00180 0.00599 0.00000 77 4XY 0.00000 0.02465 0.00000 0.00000 -0.01938 78 4XZ -0.00001 0.00000 0.00000 0.00001 0.00000 79 4YZ 0.00000 -0.00001 0.00000 0.00000 0.00001 80 8 H 1S 0.02441 0.00000 -0.07312 0.11670 0.00000 81 2S 0.00032 0.00000 -0.01480 0.03479 0.00000 82 9 H 1S 0.02442 0.00000 -0.07310 0.11669 0.00000 83 2S 0.00031 0.00000 -0.01479 0.03477 0.00000 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 0.01162 0.00001 -0.04072 0.00694 -0.01453 2 2S -0.02393 -0.00002 0.08206 -0.01996 0.03140 3 2PX -0.16066 -0.00012 0.24589 0.22694 0.00469 4 2PY 0.22570 -0.00011 -0.07652 0.03410 0.31552 5 2PZ 0.00003 0.10490 0.00001 0.00012 0.00009 6 3S -0.05559 -0.00002 0.12846 -0.01807 0.05111 7 3PX -0.04425 -0.00004 0.07001 0.08009 0.01059 8 3PY 0.06724 -0.00004 -0.00401 0.01267 0.07106 9 3PZ 0.00001 0.04913 0.00001 0.00005 0.00004 10 4XX 0.00029 0.00001 -0.00724 -0.00316 -0.02071 11 4YY -0.00338 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 -0.00829 0.01075 14 4XZ 0.00000 -0.01004 -0.00001 -0.00001 0.00000 15 4YZ 0.00000 0.00212 0.00000 0.00000 0.00000 16 2 H 1S -0.14338 -0.00002 0.19663 0.07949 -0.13243 17 2S -0.08817 -0.00001 0.15672 0.06499 -0.13895 18 3 C 1S 0.01161 0.00001 0.04071 0.00696 -0.01453 19 2S -0.02393 -0.00001 -0.08205 -0.02000 0.03142 20 2PX -0.16071 -0.00009 -0.24603 0.22680 0.00462 21 2PY -0.22565 0.00010 -0.07646 -0.03419 -0.31552 22 2PZ -0.00004 0.10490 -0.00009 0.00013 -0.00003 23 3S -0.05559 0.00000 -0.12845 -0.01813 0.05114 24 3PX -0.04427 -0.00003 -0.07005 0.08005 0.01058 25 3PY -0.06722 0.00002 -0.00399 -0.01269 -0.07108 26 3PZ -0.00001 0.04913 -0.00003 0.00006 0.00000 27 4XX 0.00029 0.00001 0.00723 -0.00316 -0.02071 28 4YY -0.00339 0.00000 -0.00512 0.00248 0.00863 29 4ZZ 0.00006 0.00000 0.00091 0.00318 0.00143 30 4XY 0.00466 0.00000 -0.03015 0.00827 -0.01074 31 4XZ 0.00000 -0.01004 0.00000 -0.00001 0.00000 32 4YZ 0.00000 -0.00211 -0.00001 0.00000 0.00000 33 4 H 1S -0.14338 0.00001 -0.19668 0.07939 -0.13242 34 2S -0.08817 0.00001 -0.15676 0.06490 -0.13894 35 5 O 1S 0.03053 0.00002 -0.01637 -0.02823 -0.04715 36 2S -0.07045 -0.00003 0.03638 0.06156 0.09316 37 2PX 0.00475 0.00011 0.25697 -0.28526 -0.10992 38 2PY -0.20523 0.00003 0.02776 -0.02860 0.26736 39 2PZ 0.00000 0.23594 -0.00006 0.00012 -0.00002 40 3S -0.09882 -0.00009 0.08083 0.12648 0.22049 41 3PX 0.01054 0.00006 0.13112 -0.15469 -0.07545 42 3PY -0.12104 0.00002 0.00648 -0.01216 0.16402 43 3PZ 0.00000 0.13760 -0.00003 0.00008 -0.00001 44 4XX -0.01191 0.00000 -0.00342 -0.01039 -0.00072 45 4YY 0.01811 0.00000 -0.00179 0.00259 -0.01982 46 4ZZ -0.00432 0.00001 -0.00159 -0.00150 -0.00121 47 4XY -0.01099 0.00000 -0.01130 0.01135 -0.00003 48 4XZ 0.00000 0.00078 0.00000 0.00000 0.00000 49 4YZ 0.00000 -0.01718 0.00000 -0.00001 0.00000 50 6 O 1S 0.03053 0.00001 0.01638 -0.02823 -0.04716 51 2S -0.07044 -0.00002 -0.03640 0.06154 0.09317 52 2PX 0.00478 0.00017 -0.25682 -0.28539 -0.10997 53 2PY 0.20523 -0.00007 0.02778 0.02868 -0.26739 54 2PZ 0.00005 0.23595 0.00009 0.00013 0.00003 55 3S -0.09882 -0.00007 -0.08088 0.12644 0.22053 56 3PX 0.01056 0.00008 -0.13104 -0.15476 -0.07548 57 3PY 0.12104 -0.00005 0.00649 0.01220 -0.16404 58 3PZ 0.00002 0.13761 0.00005 0.00008 0.00003 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 0.00001 -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 C 1S 0.01431 -0.00002 -0.00001 0.02873 0.04144 66 2S -0.03082 0.00004 0.00001 -0.05867 -0.10330 67 2PX 0.21682 0.00004 -0.00012 0.31060 -0.17988 68 2PY -0.00003 -0.00001 -0.21092 -0.00009 0.00004 69 2PZ -0.00002 0.38404 0.00004 0.00001 0.00012 70 3S -0.05117 0.00007 0.00002 -0.07979 -0.11383 71 3PX 0.07203 0.00004 -0.00005 0.11733 -0.07703 72 3PY -0.00001 0.00000 -0.09707 -0.00004 0.00002 73 3PZ 0.00001 0.16583 0.00001 0.00001 0.00005 74 4XX 0.01445 -0.00001 0.00000 -0.01267 -0.01269 75 4YY 0.00207 -0.00001 -0.00001 0.03559 0.01049 76 4ZZ -0.01291 0.00001 0.00001 -0.02311 0.00488 77 4XY 0.00000 0.00000 -0.00977 0.00000 0.00001 78 4XZ -0.00001 -0.00664 0.00000 -0.00002 0.00001 79 4YZ 0.00000 0.00000 0.00001 0.00001 0.00000 80 8 H 1S -0.07215 -0.15938 0.00001 -0.14195 0.01268 81 2S -0.04624 -0.09587 0.00001 -0.10044 0.03111 82 9 H 1S -0.07209 0.15950 0.00006 -0.14180 0.01272 83 2S -0.04622 0.09594 0.00005 -0.10033 0.03115 16 17 18 19 20 O O O O V Eigenvalues -- -0.35748 -0.35381 -0.34747 -0.19198 0.04242 1 1 C 1S -0.03267 0.00002 0.00009 0.00000 -0.00001 2 2S 0.07562 -0.00005 -0.00020 0.00001 0.00001 3 2PX -0.09197 0.00007 0.00017 0.00000 0.00004 4 2PY -0.00247 0.00006 -0.00005 0.00007 -0.00006 5 2PZ 0.00029 -0.27473 0.12445 -0.31038 0.44562 6 3S 0.11502 -0.00005 -0.00031 0.00001 0.00016 7 3PX 0.02587 0.00002 -0.00012 0.00001 0.00010 8 3PY 0.05684 0.00004 -0.00017 0.00006 -0.00006 9 3PZ 0.00023 -0.16203 0.09339 -0.22912 0.62704 10 4XX 0.01292 0.00000 -0.00003 0.00000 0.00000 11 4YY -0.01293 0.00000 0.00004 0.00001 0.00000 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 0.00888 -0.01461 -0.01537 0.00793 15 4YZ -0.00003 -0.00821 -0.01031 -0.02021 -0.02422 16 2 H 1S -0.00081 0.00000 -0.00002 -0.00001 -0.00003 17 2S -0.02064 0.00001 0.00004 -0.00001 -0.00013 18 3 C 1S 0.03267 0.00000 -0.00008 -0.00001 0.00000 19 2S -0.07562 0.00000 0.00020 0.00003 0.00001 20 2PX 0.09197 0.00012 -0.00015 0.00004 0.00008 21 2PY -0.00254 0.00002 0.00006 0.00002 0.00011 22 2PZ -0.00033 -0.27477 -0.12436 -0.31038 -0.44562 23 3S -0.11501 -0.00002 0.00030 -0.00001 0.00000 24 3PX -0.02586 0.00007 0.00012 0.00007 0.00015 25 3PY 0.05684 0.00001 -0.00013 0.00007 0.00017 26 3PZ -0.00025 -0.16206 -0.09334 -0.22913 -0.62704 27 4XX -0.01293 0.00000 0.00003 0.00000 0.00000 28 4YY 0.01293 0.00000 -0.00003 0.00000 0.00001 29 4ZZ 0.00305 0.00000 0.00000 0.00000 -0.00001 30 4XY -0.00436 0.00000 0.00002 0.00000 -0.00001 31 4XZ 0.00004 0.00889 0.01461 -0.01537 -0.00794 32 4YZ -0.00003 0.00820 -0.01031 0.02022 -0.02422 33 4 H 1S 0.00079 0.00003 0.00006 -0.00001 -0.00004 34 2S 0.02062 0.00004 0.00000 -0.00004 -0.00018 35 5 O 1S -0.04068 0.00000 0.00009 0.00001 0.00003 36 2S 0.08409 0.00000 -0.00019 -0.00001 -0.00003 37 2PX -0.07169 -0.00005 0.00014 -0.00004 0.00008 38 2PY 0.43683 -0.00004 -0.00123 0.00000 0.00005 39 2PZ -0.00118 -0.20916 -0.44188 0.34780 0.18778 40 3S 0.14319 0.00003 -0.00032 0.00001 -0.00029 41 3PX -0.05499 -0.00002 0.00011 -0.00004 0.00013 42 3PY 0.29134 -0.00003 -0.00083 -0.00002 0.00008 43 3PZ -0.00083 -0.13863 -0.31022 0.28646 0.21680 44 4XX -0.00003 0.00000 0.00000 0.00000 0.00002 45 4YY -0.02165 0.00000 0.00006 0.00000 0.00001 46 4ZZ 0.00320 0.00000 -0.00002 0.00000 0.00001 47 4XY 0.00889 0.00000 -0.00002 0.00000 0.00000 48 4XZ -0.00002 -0.01502 -0.00769 -0.00101 -0.01699 49 4YZ 0.00005 0.00750 0.01802 -0.00824 -0.00536 50 6 O 1S 0.04068 -0.00001 -0.00009 0.00000 -0.00003 51 2S -0.08408 0.00003 0.00018 0.00000 0.00004 52 2PX 0.07177 -0.00003 -0.00011 -0.00001 -0.00003 53 2PY 0.43677 0.00000 -0.00124 -0.00006 0.00011 54 2PZ 0.00122 -0.20901 0.44195 0.34780 -0.18779 55 3S -0.14315 0.00007 0.00027 0.00003 0.00033 56 3PX 0.05504 -0.00002 -0.00009 -0.00002 -0.00005 57 3PY 0.29131 0.00001 -0.00084 -0.00003 0.00016 58 3PZ 0.00085 -0.13853 0.31026 0.28645 -0.21681 59 4XX 0.00003 -0.00001 0.00000 0.00000 -0.00002 60 4YY 0.02165 0.00000 -0.00006 0.00000 0.00000 61 4ZZ -0.00320 0.00000 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 -0.00100 0.01699 64 4YZ 0.00006 -0.00749 0.01802 0.00824 -0.00536 65 7 C 1S 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 66 2S -0.00001 0.00002 0.00001 0.00002 0.00002 67 2PX -0.00003 0.00012 0.00002 -0.00001 0.00002 68 2PY -0.19240 0.00001 0.00048 0.00002 0.00021 69 2PZ 0.00001 0.28290 -0.00005 -0.08912 0.00000 70 3S -0.00001 0.00004 0.00002 0.00000 0.00010 71 3PX 0.00000 0.00003 0.00001 -0.00006 0.00003 72 3PY -0.00872 0.00001 -0.00001 0.00001 0.00037 73 3PZ 0.00001 0.06793 -0.00002 0.03625 0.00001 74 4XX -0.00001 -0.00002 0.00000 0.00001 0.00000 75 4YY 0.00001 0.00000 0.00000 0.00002 0.00000 76 4ZZ 0.00000 0.00002 0.00000 -0.00003 0.00000 77 4XY -0.02625 0.00000 0.00006 0.00000 -0.00001 78 4XZ 0.00000 -0.03092 0.00000 0.02569 0.00000 79 4YZ -0.00006 0.00000 -0.02729 0.00000 0.01826 80 8 H 1S -0.00001 -0.17283 0.00003 0.10768 0.00000 81 2S -0.00001 -0.18293 0.00002 0.18013 -0.00002 82 9 H 1S 0.00001 0.17285 -0.00003 -0.10774 0.00000 83 2S 0.00002 0.18293 -0.00003 -0.18031 -0.00005 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 0.06163 -0.02098 0.00418 -0.06845 0.07852 2 2S -0.14212 0.07117 0.01595 0.08768 -0.15256 3 2PX 0.06973 0.08904 -0.29622 -0.07246 -0.19411 4 2PY 0.12651 -0.06961 0.09447 -0.16319 0.03559 5 2PZ -0.00008 0.00000 0.00008 -0.00006 0.00010 6 3S -0.33853 0.28514 -0.37463 1.19919 -0.96286 7 3PX -0.18101 0.27851 -0.63536 -0.26669 -0.98607 8 3PY 0.54555 -0.13745 0.18603 -0.61045 0.28332 9 3PZ -0.00010 -0.00007 0.00015 -0.00020 0.00013 10 4XX 0.01727 -0.00084 -0.01414 -0.02348 0.00782 11 4YY -0.00145 0.00192 0.01209 0.00873 0.01857 12 4ZZ -0.00433 -0.00031 0.00445 0.01036 -0.00223 13 4XY -0.00378 0.01047 -0.03207 -0.01276 0.01582 14 4XZ -0.00001 0.00001 0.00000 -0.00001 0.00000 15 4YZ 0.00001 0.00001 0.00000 0.00000 0.00002 16 2 H 1S 0.08578 -0.03935 0.07323 -0.01734 0.01739 17 2S 0.85880 -0.59631 1.03520 -0.82217 1.46475 18 3 C 1S -0.06165 -0.02092 0.00419 -0.06843 -0.07852 19 2S 0.14218 0.07105 0.01591 0.08765 0.15257 20 2PX -0.06966 0.08911 -0.29626 -0.07244 0.19407 21 2PY 0.12659 0.06948 -0.09440 0.16320 0.03555 22 2PZ 0.00014 0.00012 -0.00010 -0.00002 -0.00002 23 3S 0.33884 0.28485 -0.37478 1.19906 0.96295 24 3PX 0.18131 0.27836 -0.63553 -0.26668 0.98603 25 3PY 0.54565 0.13691 -0.18595 0.61044 0.28312 26 3PZ 0.00029 0.00018 -0.00026 0.00003 0.00002 27 4XX -0.01727 -0.00083 -0.01413 -0.02347 -0.00782 28 4YY 0.00145 0.00192 0.01208 0.00873 -0.01858 29 4ZZ 0.00433 -0.00031 0.00444 0.01036 0.00223 30 4XY -0.00379 -0.01047 0.03207 0.01277 0.01582 31 4XZ 0.00000 0.00001 0.00000 -0.00001 -0.00001 32 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00002 33 4 H 1S -0.08582 -0.03928 0.07324 -0.01733 -0.01739 34 2S -0.85930 -0.59555 1.03544 -0.82196 -1.46470 35 5 O 1S 0.07357 -0.00821 0.02530 0.07649 -0.03832 36 2S -0.12376 0.02993 -0.05127 -0.09622 0.01262 37 2PX 0.05794 0.05366 -0.16468 -0.16695 -0.15516 38 2PY 0.12561 -0.02169 0.04762 0.13341 -0.02393 39 2PZ -0.00016 -0.00005 -0.00001 0.00000 -0.00011 40 3S -0.77941 0.10037 -0.26726 -1.02714 0.70188 41 3PX 0.13820 0.14191 -0.22140 -0.36142 -0.15163 42 3PY 0.21002 -0.09118 0.08383 0.29408 -0.20010 43 3PZ -0.00023 -0.00007 0.00000 -0.00002 -0.00026 44 4XX 0.04139 0.01845 0.01001 0.02578 -0.02285 45 4YY 0.00570 0.00506 0.00521 0.01964 -0.02107 46 4ZZ 0.01923 -0.00622 -0.00046 0.04115 -0.02283 47 4XY -0.00324 0.00446 -0.00482 0.01221 -0.00610 48 4XZ 0.00000 0.00000 -0.00001 0.00000 -0.00001 49 4YZ 0.00001 0.00000 0.00000 0.00001 -0.00003 50 6 O 1S -0.07356 -0.00815 0.02529 0.07649 0.03833 51 2S 0.12377 0.02983 -0.05128 -0.09623 -0.01263 52 2PX -0.05789 0.05371 -0.16471 -0.16699 0.15511 53 2PY 0.12562 0.02157 -0.04758 -0.13339 -0.02398 54 2PZ 0.00016 -0.00002 -0.00007 -0.00001 -0.00028 55 3S 0.77938 0.09970 -0.26723 -1.02713 -0.70203 56 3PX -0.13807 0.14206 -0.22142 -0.36148 0.15151 57 3PY 0.21009 0.09097 -0.08377 -0.29400 -0.20018 58 3PZ 0.00025 -0.00001 -0.00009 -0.00003 -0.00058 59 4XX -0.04137 0.01848 0.01001 0.02578 0.02286 60 4YY -0.00570 0.00507 0.00521 0.01964 0.02108 61 4ZZ -0.01923 -0.00620 -0.00046 0.04115 0.02283 62 4XY -0.00324 -0.00446 0.00482 -0.01221 -0.00611 63 4XZ 0.00000 -0.00001 0.00000 0.00000 -0.00001 64 4YZ 0.00001 0.00000 0.00000 -0.00001 0.00002 65 7 C 1S -0.00005 -0.11020 -0.02665 -0.04137 0.00000 66 2S 0.00009 0.18623 0.02686 0.05835 0.00001 67 2PX -0.00006 -0.25432 -0.18561 0.17354 -0.00004 68 2PY 0.38432 -0.00013 0.00003 -0.00003 -0.26062 69 2PZ 0.00002 0.00008 0.00009 -0.00025 0.00094 70 3S 0.00072 1.66279 0.58792 0.36961 0.00008 71 3PX -0.00018 -0.72772 -0.55364 0.55475 -0.00010 72 3PY 0.96233 -0.00035 0.00005 -0.00009 -0.65644 73 3PZ 0.00006 0.00024 0.00019 -0.00060 0.00243 74 4XX -0.00001 -0.00775 -0.00079 -0.01947 0.00000 75 4YY 0.00000 -0.00516 0.01014 0.00408 0.00000 76 4ZZ -0.00001 -0.01636 -0.01213 0.00894 0.00000 77 4XY -0.03309 0.00001 0.00000 0.00000 0.01290 78 4XZ 0.00000 -0.00001 0.00000 0.00001 0.00003 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S -0.00003 -0.05131 -0.04983 -0.02288 0.00012 81 2S -0.00055 -1.25487 -0.63712 0.08904 0.00282 82 9 H 1S -0.00003 -0.05128 -0.04981 -0.02283 -0.00012 83 2S -0.00050 -1.25460 -0.63704 0.09000 -0.00295 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 0.00014 0.04050 -0.00622 0.11510 -0.01392 2 2S -0.00026 -0.09652 -0.00896 -0.08847 -0.27934 3 2PX -0.00040 0.04768 0.18396 0.26051 -0.28692 4 2PY 0.00005 0.14426 0.16506 -0.14674 -0.33745 5 2PZ -0.00719 0.00000 0.00008 0.00000 -0.00006 6 3S -0.00196 -0.48236 1.31701 -3.33519 0.14115 7 3PX -0.00190 0.08444 1.02756 1.46030 0.41918 8 3PY 0.00067 0.16387 1.89897 -2.35372 0.45214 9 3PZ 0.00778 0.00002 0.00044 -0.00007 0.00001 10 4XX 0.00002 -0.00101 0.01607 -0.00145 -0.02854 11 4YY 0.00003 0.00266 -0.01364 0.03279 -0.08176 12 4ZZ -0.00001 -0.00027 -0.01125 -0.01564 0.03107 13 4XY 0.00003 0.01680 -0.00553 -0.00232 -0.00632 14 4XZ 0.00196 0.00000 0.00000 0.00001 -0.00002 15 4YZ -0.00791 0.00000 0.00000 0.00000 -0.00002 16 2 H 1S 0.00005 -0.04552 0.06555 0.12629 -0.17685 17 2S 0.00292 0.37120 0.16098 -1.24790 0.00248 18 3 C 1S -0.00016 0.04050 0.00622 -0.11510 -0.01392 19 2S 0.00032 -0.09652 0.00897 0.08847 -0.27936 20 2PX 0.00034 0.04764 -0.18391 -0.26053 -0.28684 21 2PY 0.00008 -0.14427 0.16509 -0.14669 0.33751 22 2PZ -0.00720 -0.00002 -0.00002 -0.00014 0.00005 23 3S 0.00173 -0.48230 -1.31705 3.33520 0.14128 24 3PX 0.00180 0.08437 -1.02707 -1.46097 0.41894 25 3PY 0.00036 -0.16394 1.89921 -2.35334 -0.45229 26 3PZ 0.00776 -0.00004 -0.00004 -0.00047 -0.00009 27 4XX -0.00001 -0.00102 -0.01607 0.00144 -0.02854 28 4YY -0.00004 0.00266 0.01364 -0.03278 -0.08176 29 4ZZ 0.00000 -0.00027 0.01125 0.01564 0.03107 30 4XY 0.00003 -0.01680 -0.00552 -0.00233 0.00630 31 4XZ 0.00196 -0.00001 -0.00001 -0.00001 -0.00002 32 4YZ 0.00791 0.00000 0.00000 0.00000 -0.00001 33 4 H 1S -0.00001 -0.04552 -0.06555 -0.12629 -0.17687 34 2S -0.00261 0.37123 -0.16098 1.24795 0.00255 35 5 O 1S -0.00012 0.04058 0.02775 0.03967 0.01682 36 2S 0.00008 -0.04601 -0.05516 -0.02170 0.01979 37 2PX -0.00037 0.22387 -0.27015 -0.21533 -0.11642 38 2PY -0.00025 0.25016 -0.07828 -0.00383 -0.05054 39 2PZ 0.09895 0.00007 0.00001 0.00002 0.00005 40 3S 0.00201 -0.60870 -0.39215 -0.99294 -0.45619 41 3PX -0.00038 0.40100 -0.71795 -0.36378 0.05419 42 3PY -0.00079 0.51211 -0.17470 0.36772 0.36217 43 3PZ 0.20781 0.00012 0.00001 -0.00006 0.00000 44 4XX -0.00005 0.00126 -0.00479 0.00992 0.04868 45 4YY -0.00006 0.01698 0.01609 -0.00423 -0.05861 46 4ZZ -0.00007 0.02658 0.00455 0.03780 0.05244 47 4XY -0.00002 0.00972 0.02512 -0.04224 -0.04243 48 4XZ 0.00487 0.00001 0.00000 0.00001 0.00002 49 4YZ 0.01230 0.00001 0.00000 0.00001 0.00000 50 6 O 1S 0.00003 0.04058 -0.02775 -0.03966 0.01682 51 2S 0.00003 -0.04601 0.05516 0.02171 0.01979 52 2PX 0.00023 0.22382 0.27014 0.21532 -0.11640 53 2PY 0.00014 -0.25022 -0.07834 -0.00386 0.05055 54 2PZ 0.09894 0.00003 -0.00005 -0.00003 0.00006 55 3S -0.00067 -0.60869 0.39221 0.99285 -0.45609 56 3PX 0.00022 0.40089 0.71793 0.36383 0.05414 57 3PY -0.00001 -0.51220 -0.17484 0.36765 -0.36215 58 3PZ 0.20779 0.00002 -0.00007 0.00011 -0.00006 59 4XX 0.00004 0.00126 0.00480 -0.00994 0.04870 60 4YY 0.00003 0.01699 -0.01610 0.00425 -0.05863 61 4ZZ 0.00001 0.02658 -0.00455 -0.03779 0.05243 62 4XY -0.00001 -0.00972 0.02511 -0.04224 0.04240 63 4XZ 0.00487 0.00001 0.00000 -0.00002 0.00002 64 4YZ -0.01230 -0.00001 0.00000 0.00002 -0.00003 65 7 C 1S 0.00011 -0.13647 0.00000 0.00000 0.00211 66 2S -0.00016 0.22885 0.00000 0.00000 -0.33456 67 2PX -0.00043 0.27813 0.00000 -0.00005 -0.50357 68 2PY -0.00046 -0.00004 -0.05630 -0.43900 0.00005 69 2PZ -0.50837 -0.00046 -0.00001 -0.00004 0.00021 70 3S -0.00134 1.73382 0.00000 -0.00002 0.92956 71 3PX -0.00137 0.98086 -0.00014 0.00007 1.29670 72 3PY -0.00118 -0.00013 -0.97004 0.42994 -0.00014 73 3PZ -1.30615 -0.00125 -0.00007 0.00004 -0.00051 74 4XX 0.00000 -0.00684 0.00000 0.00000 -0.03445 75 4YY 0.00002 -0.03489 0.00000 0.00000 0.04247 76 4ZZ -0.00001 0.03575 0.00000 0.00000 0.00579 77 4XY 0.00003 0.00000 0.01203 0.02725 0.00001 78 4XZ -0.01203 0.00002 0.00000 0.00000 0.00002 79 4YZ 0.00000 -0.00001 -0.00002 -0.00002 0.00000 80 8 H 1S -0.06129 0.04667 0.00001 0.00001 0.06115 81 2S -1.52465 -0.25642 -0.00001 0.00001 0.10317 82 9 H 1S 0.06126 0.04669 0.00000 -0.00001 0.06115 83 2S 1.52504 -0.25453 -0.00001 0.00002 0.10311 31 32 33 34 35 V V V V V Eigenvalues -- 0.51811 0.52616 0.54661 0.58590 0.60587 1 1 C 1S 0.00005 0.03743 0.06396 -0.02173 -0.04355 2 2S 0.00014 -0.01310 -0.12264 -0.64521 -0.27363 3 2PX 0.00043 0.27886 0.15209 0.21944 0.50913 4 2PY 0.00036 0.28107 -0.10024 0.05700 0.48695 5 2PZ 0.64977 -0.00100 -0.00006 0.00021 0.00011 6 3S 0.00046 0.25932 -1.52252 1.14455 1.36685 7 3PX -0.00044 -0.22689 0.33882 -0.54940 -1.35336 8 3PY -0.00060 -0.57487 -1.18631 -0.21435 -0.03189 9 3PZ -0.60702 0.00085 0.00005 -0.00028 -0.00020 10 4XX 0.00009 0.05045 0.02683 -0.04736 0.04953 11 4YY 0.00004 0.00980 0.01650 -0.07315 -0.11095 12 4ZZ -0.00002 -0.01351 -0.02538 0.01066 0.01520 13 4XY 0.00004 0.02726 -0.02276 0.10781 0.01415 14 4XZ -0.01338 0.00003 0.00000 0.00001 0.00002 15 4YZ 0.03443 -0.00006 0.00001 0.00003 -0.00002 16 2 H 1S 0.00024 0.13419 0.15248 -0.41894 -0.23090 17 2S -0.00030 -0.23987 -0.59225 0.25966 0.34405 18 3 C 1S 0.00007 0.03743 -0.06397 -0.02174 0.04355 19 2S 0.00012 -0.01310 0.12263 -0.64527 0.27348 20 2PX 0.00033 0.27882 -0.15213 0.21954 -0.50898 21 2PY -0.00053 -0.28114 -0.10021 -0.05715 0.48706 22 2PZ 0.64977 -0.00110 0.00032 0.00030 -0.00011 23 3S -0.00012 0.25933 1.52255 1.14471 -1.36655 24 3PX -0.00013 -0.22679 -0.33913 -0.54960 1.35328 25 3PY 0.00112 0.57492 -1.18620 0.21459 -0.03214 26 3PZ -0.60704 0.00101 -0.00062 -0.00030 0.00033 27 4XX 0.00010 0.05045 -0.02684 -0.04740 -0.04953 28 4YY 0.00004 0.00982 -0.01649 -0.07313 0.11093 29 4ZZ -0.00004 -0.01351 0.02538 0.01066 -0.01520 30 4XY -0.00003 -0.02727 -0.02276 -0.10782 0.01417 31 4XZ -0.01339 0.00003 -0.00001 -0.00003 0.00000 32 4YZ -0.03443 0.00007 -0.00001 -0.00005 0.00003 33 4 H 1S 0.00029 0.13420 -0.15252 -0.41897 0.23081 34 2S -0.00042 -0.23988 0.59227 0.25967 -0.34404 35 5 O 1S -0.00001 -0.00478 0.01084 0.01216 -0.00691 36 2S 0.00039 0.26282 -0.11748 -0.03049 0.01566 37 2PX 0.00007 0.04608 -0.02693 0.08810 -0.15696 38 2PY -0.00046 -0.26832 0.28195 -0.22090 0.12524 39 2PZ 0.12387 -0.00012 0.00002 -0.00007 0.00001 40 3S -0.00169 -1.01998 0.45552 -0.31784 0.65986 41 3PX -0.00002 -0.09935 -0.29627 -0.26163 0.30190 42 3PY 0.00047 0.27608 -0.02067 0.10962 -0.15537 43 3PZ 0.15940 -0.00027 0.00016 -0.00008 0.00002 44 4XX -0.00002 0.01002 0.03551 -0.05306 0.11203 45 4YY 0.00000 0.00616 -0.00508 -0.00915 -0.01284 46 4ZZ 0.00020 0.12457 -0.04927 0.02757 -0.03759 47 4XY -0.00004 -0.00895 0.06227 0.04773 -0.04411 48 4XZ 0.02221 -0.00004 -0.00001 -0.00002 0.00003 49 4YZ -0.00624 0.00002 -0.00004 -0.00001 0.00001 50 6 O 1S 0.00000 -0.00478 -0.01084 0.01216 0.00691 51 2S 0.00037 0.26281 0.11749 -0.03050 -0.01566 52 2PX 0.00010 0.04613 0.02700 0.08811 0.15701 53 2PY 0.00033 0.26831 0.28196 0.22084 0.12527 54 2PZ 0.12386 -0.00008 0.00009 -0.00002 0.00003 55 3S -0.00153 -1.01995 -0.45557 -0.31771 -0.65995 56 3PX -0.00015 -0.09943 0.29624 -0.26160 -0.30199 57 3PY -0.00048 -0.27605 -0.02074 -0.10954 -0.15535 58 3PZ 0.15940 -0.00030 -0.00008 -0.00010 -0.00004 59 4XX 0.00000 0.01003 -0.03548 -0.05305 -0.11205 60 4YY 0.00000 0.00615 0.00505 -0.00914 0.01285 61 4ZZ 0.00019 0.12456 0.04928 0.02756 0.03760 62 4XY -0.00001 0.00895 0.06227 -0.04771 -0.04408 63 4XZ 0.02221 -0.00003 0.00003 -0.00003 -0.00003 64 4YZ 0.00623 -0.00004 -0.00005 0.00000 0.00000 65 7 C 1S 0.00004 0.02980 0.00000 0.00852 0.00000 66 2S -0.00061 -0.33412 0.00001 0.00768 0.00000 67 2PX -0.00097 -0.68989 0.00010 0.14497 -0.00001 68 2PY -0.00025 0.00010 0.85092 -0.00002 -0.11334 69 2PZ 0.25392 -0.00004 0.00013 -0.00024 0.00003 70 3S 0.00109 0.58427 0.00000 -0.04866 0.00001 71 3PX 0.00216 1.42837 -0.00016 -0.86596 -0.00004 72 3PY 0.00042 -0.00015 -1.47144 0.00008 0.20130 73 3PZ -0.63399 0.00033 -0.00030 0.00090 -0.00008 74 4XX -0.00004 -0.00361 -0.00002 0.04432 0.00000 75 4YY 0.00006 0.04077 0.00002 0.01871 0.00001 76 4ZZ 0.00005 0.01484 0.00000 -0.05075 -0.00001 77 4XY 0.00002 0.00001 -0.07921 0.00000 -0.02711 78 4XZ -0.04944 0.00009 -0.00002 0.00000 -0.00001 79 4YZ 0.00000 0.00000 0.00003 0.00000 -0.00004 80 8 H 1S -0.17291 0.13884 -0.00005 -0.19385 -0.00004 81 2S -0.13185 0.16804 -0.00005 -0.18727 -0.00004 82 9 H 1S 0.17342 0.13825 0.00004 -0.19428 0.00000 83 2S 0.13248 0.16763 0.00004 -0.18739 0.00001 36 37 38 39 40 V V V V V Eigenvalues -- 0.62259 0.67071 0.73051 0.81340 0.81347 1 1 C 1S 0.00001 0.00002 0.00204 0.02234 -0.00534 2 2S -0.00006 -0.00011 -0.32022 0.33085 -0.07966 3 2PX 0.00001 0.00025 0.34810 -0.17800 0.04299 4 2PY -0.00025 -0.00023 -0.26366 0.04203 -0.01034 5 2PZ 0.75345 0.30244 -0.00025 -0.00438 -0.01865 6 3S -0.00015 0.00019 -0.19458 -0.37960 0.09216 7 3PX -0.00007 -0.00081 -0.87812 0.34293 -0.08358 8 3PY 0.00025 0.00089 0.93846 -0.08055 0.02063 9 3PZ -1.26248 -0.40085 0.00056 -0.00204 -0.00765 10 4XX 0.00002 0.00006 0.06669 0.07932 -0.01895 11 4YY 0.00002 -0.00002 -0.06706 0.03591 -0.00862 12 4ZZ -0.00001 0.00000 -0.00220 -0.03914 0.00937 13 4XY 0.00001 -0.00011 -0.04953 0.03022 -0.00726 14 4XZ -0.02246 -0.04361 0.00005 -0.00759 -0.03159 15 4YZ -0.01613 0.05993 -0.00005 0.00092 0.00362 16 2 H 1S 0.00008 0.00049 0.36610 0.06708 -0.01584 17 2S 0.00001 0.00018 0.51697 -0.13898 0.03404 18 3 C 1S -0.00002 0.00002 0.00203 0.02234 -0.00534 19 2S -0.00002 -0.00012 -0.32020 0.33085 -0.07967 20 2PX 0.00013 -0.00004 0.34816 -0.17821 0.04268 21 2PY 0.00005 0.00004 0.26359 -0.04226 0.00998 22 2PZ -0.75345 0.30242 -0.00004 -0.00440 -0.01863 23 3S 0.00016 -0.00063 -0.19440 -0.38063 0.09074 24 3PX -0.00021 0.00047 -0.87842 0.34404 -0.08185 25 3PY -0.00032 -0.00001 -0.93839 0.08180 -0.01878 26 3PZ 1.26249 -0.40081 -0.00013 -0.00199 -0.00768 27 4XX -0.00002 0.00005 0.06670 0.07931 -0.01894 28 4YY -0.00003 -0.00004 -0.06708 0.03586 -0.00870 29 4ZZ 0.00002 -0.00002 -0.00220 -0.03913 0.00938 30 4XY -0.00002 0.00012 0.04950 -0.03022 0.00728 31 4XZ 0.02246 -0.04362 0.00007 -0.00759 -0.03159 32 4YZ -0.01614 -0.05992 0.00004 -0.00090 -0.00362 33 4 H 1S -0.00009 0.00048 0.36607 0.06715 -0.01578 34 2S 0.00013 -0.00040 0.51706 -0.13989 0.03273 35 5 O 1S 0.00000 -0.00001 -0.00067 0.00914 -0.00219 36 2S -0.00004 0.00018 -0.05822 -0.29734 0.07122 37 2PX 0.00000 -0.00007 0.18552 0.28858 -0.06896 38 2PY 0.00009 0.00021 0.14029 -0.15315 0.03676 39 2PZ -0.06948 -0.24436 0.00028 0.02717 0.11446 40 3S 0.00017 -0.00003 -0.10104 0.40923 -0.09796 41 3PX -0.00003 0.00003 -0.15860 -0.22359 0.05338 42 3PY 0.00000 -0.00009 0.11041 0.24485 -0.05873 43 3PZ -0.11507 -0.04411 0.00003 -0.06342 -0.26526 44 4XX 0.00002 0.00002 -0.09748 -0.03451 0.00821 45 4YY -0.00001 0.00009 0.01511 -0.14250 0.03418 46 4ZZ -0.00001 0.00006 0.02014 -0.09607 0.02300 47 4XY 0.00001 -0.00005 -0.03586 -0.00083 0.00017 48 4XZ -0.03072 0.00119 -0.00005 0.01158 0.04832 49 4YZ 0.03360 -0.02961 0.00000 0.01218 0.05094 50 6 O 1S 0.00000 -0.00001 -0.00067 0.00914 -0.00219 51 2S 0.00003 0.00021 -0.05821 -0.29732 0.07125 52 2PX 0.00003 -0.00004 0.18550 0.28865 -0.06894 53 2PY 0.00007 -0.00013 -0.14032 0.15309 -0.03675 54 2PZ 0.06949 -0.24433 0.00014 0.02719 0.11447 55 3S -0.00024 -0.00046 -0.10106 0.40889 -0.09848 56 3PX -0.00001 -0.00013 -0.15858 -0.22375 0.05322 57 3PY -0.00011 -0.00003 -0.11037 -0.24494 0.05857 58 3PZ 0.11507 -0.04413 0.00003 -0.06345 -0.26525 59 4XX -0.00002 0.00000 -0.09746 -0.03450 0.00821 60 4YY -0.00001 0.00008 0.01510 -0.14251 0.03418 61 4ZZ 0.00003 0.00009 0.02014 -0.09606 0.02302 62 4XY 0.00000 0.00002 0.03590 0.00077 -0.00021 63 4XZ 0.03073 0.00121 -0.00004 0.01157 0.04831 64 4YZ 0.03359 0.02961 -0.00001 -0.01219 -0.05095 65 7 C 1S 0.00000 0.00002 -0.01722 -0.07564 0.01811 66 2S -0.00001 -0.00010 -0.38913 0.11381 -0.02780 67 2PX 0.00001 -0.00032 -0.00661 -0.25783 0.06149 68 2PY 0.00023 0.00003 0.00002 0.00001 0.00003 69 2PZ 0.00000 -0.63936 0.00084 -0.20220 -0.84314 70 3S 0.00005 0.00001 0.79250 0.02258 -0.00427 71 3PX -0.00011 0.00090 -0.79750 0.69884 -0.16732 72 3PY -0.00040 -0.00006 0.00002 -0.00008 -0.00003 73 3PZ -0.00001 1.83959 -0.00190 0.40693 1.69601 74 4XX 0.00000 0.00012 0.07007 -0.07993 0.01906 75 4YY 0.00000 -0.00008 -0.11449 0.08756 -0.02110 76 4ZZ 0.00000 -0.00005 -0.04809 -0.06945 0.01675 77 4XY -0.00002 -0.00001 -0.00003 0.00002 0.00000 78 4XZ 0.00000 0.10449 0.00003 -0.04359 -0.18203 79 4YZ -0.00295 -0.00001 0.00000 0.00001 0.00001 80 8 H 1S -0.00004 0.36205 -0.18815 -0.72692 -0.48947 81 2S -0.00004 0.57119 -0.44498 0.95390 1.41299 82 9 H 1S -0.00002 -0.36165 -0.18860 -0.42627 0.76573 83 2S -0.00005 -0.57137 -0.44209 0.20897 -1.69276 41 42 43 44 45 V V V V V Eigenvalues -- 0.82908 0.86855 0.89961 0.97004 1.00043 1 1 C 1S -0.00615 0.01541 0.01285 -0.00002 0.01373 2 2S 0.03232 -0.78809 0.17328 -0.00003 0.33065 3 2PX 0.53885 -0.39211 -0.13475 0.00012 -0.03543 4 2PY -0.66390 0.39690 0.01233 0.00016 0.01365 5 2PZ -0.00018 0.00008 -0.00002 0.06551 -0.00002 6 3S 2.13402 1.86644 -0.21205 -0.00217 0.60024 7 3PX -2.65159 0.91033 0.23508 0.00141 -1.55408 8 3PY 3.00690 -1.05093 0.02899 -0.00178 1.12409 9 3PZ 0.00041 -0.00021 -0.00002 -0.44939 -0.00041 10 4XX -0.01584 -0.00214 0.08229 -0.00022 0.15943 11 4YY 0.14627 -0.03666 0.01262 -0.00005 0.02601 12 4ZZ -0.01289 -0.06825 -0.03668 0.00009 -0.04557 13 4XY 0.02386 -0.12378 -0.00527 0.00002 -0.05361 14 4XZ 0.00002 0.00001 -0.00001 0.00192 -0.00003 15 4YZ 0.00002 -0.00002 0.00002 0.01331 0.00007 16 2 H 1S -0.22557 0.40127 0.03956 -0.00044 0.52579 17 2S 2.23703 -1.76310 -0.12474 -0.00061 0.65021 18 3 C 1S 0.00614 0.01540 0.01285 0.00002 -0.01373 19 2S -0.03249 -0.78808 0.17329 -0.00001 -0.33061 20 2PX -0.53899 -0.39215 -0.13473 -0.00019 0.03547 21 2PY -0.66380 -0.39674 -0.01228 0.00013 0.01364 22 2PZ -0.00020 -0.00015 -0.00005 -0.06550 -0.00006 23 3S -2.13371 1.86654 -0.21207 0.00236 -0.60032 24 3PX 2.65232 0.91038 0.23507 -0.00128 1.55437 25 3PY 3.00634 1.05048 -0.02909 -0.00174 1.12372 26 3PZ 0.00075 0.00044 0.00003 0.44936 0.00088 27 4XX 0.01583 -0.00210 0.08229 0.00019 -0.15946 28 4YY -0.14629 -0.03671 0.01262 0.00005 -0.02599 29 4ZZ 0.01289 -0.06825 -0.03668 -0.00008 0.04557 30 4XY 0.02384 0.12376 0.00525 -0.00001 -0.05358 31 4XZ 0.00001 0.00005 -0.00001 -0.00193 -0.00006 32 4YZ -0.00001 0.00003 0.00000 0.01331 -0.00004 33 4 H 1S 0.22560 0.40121 0.03953 0.00044 -0.52582 34 2S -2.23718 -1.76288 -0.12469 0.00041 -0.65018 35 5 O 1S -0.00651 -0.01177 0.00283 0.00001 -0.00708 36 2S -0.07899 -0.06181 -0.24490 -0.00063 0.39213 37 2PX -0.03426 0.02959 0.09355 0.00044 -0.22471 38 2PY 0.03164 0.05934 -0.30402 -0.00048 0.25739 39 2PZ 0.00002 0.00005 -0.00014 0.66389 0.00086 40 3S 0.81541 0.25236 0.17037 0.00088 -0.44544 41 3PX 0.19558 -0.05068 0.03647 -0.00110 0.70254 42 3PY -0.29550 -0.33129 0.51049 0.00095 -0.58457 43 3PZ 0.00008 -0.00005 0.00010 -0.86068 -0.00112 44 4XX -0.02018 -0.06865 -0.10028 -0.00023 0.17399 45 4YY 0.02658 0.03796 -0.07852 -0.00015 0.05127 46 4ZZ -0.04972 -0.03085 -0.08222 -0.00023 0.12986 47 4XY -0.06646 -0.02401 -0.06202 0.00000 0.04038 48 4XZ -0.00001 -0.00003 0.00002 0.05569 0.00008 49 4YZ -0.00002 0.00000 -0.00001 -0.00775 0.00001 50 6 O 1S 0.00651 -0.01176 0.00282 -0.00001 0.00708 51 2S 0.07906 -0.06181 -0.24490 0.00067 -0.39214 52 2PX 0.03420 0.02958 0.09362 -0.00049 0.22473 53 2PY 0.03159 -0.05934 0.30400 -0.00032 0.25734 54 2PZ -0.00001 0.00008 -0.00008 -0.66396 -0.00083 55 3S -0.81551 0.25238 0.17034 -0.00095 0.44549 56 3PX -0.19559 -0.05062 0.03633 0.00115 -0.70260 57 3PY -0.29540 0.33130 -0.51050 0.00074 -0.58443 58 3PZ 0.00000 0.00002 0.00001 0.86077 0.00109 59 4XX 0.02015 -0.06864 -0.10026 0.00026 -0.17399 60 4YY -0.02651 0.03796 -0.07855 0.00015 -0.05128 61 4ZZ 0.04975 -0.03085 -0.08222 0.00024 -0.12987 62 4XY -0.06647 0.02404 0.06203 -0.00001 0.04042 63 4XZ -0.00003 -0.00001 0.00003 -0.05569 -0.00006 64 4YZ 0.00000 0.00002 0.00001 -0.00773 0.00003 65 7 C 1S 0.00001 -0.01365 -0.00193 0.00000 0.00000 66 2S -0.00004 -0.03292 -1.19896 0.00005 0.00000 67 2PX 0.00003 0.01965 0.53104 0.00002 -0.00004 68 2PY -0.04426 0.00000 -0.00005 0.00042 -0.27284 69 2PZ 0.00037 0.00026 -0.00013 -0.00001 0.00007 70 3S 0.00004 -0.04513 3.14311 -0.00005 0.00000 71 3PX -0.00010 -0.16824 -0.41374 0.00005 0.00013 72 3PY 0.12113 0.00002 0.00002 -0.00129 0.96463 73 3PZ -0.00086 -0.00039 0.00001 0.00002 -0.00019 74 4XX 0.00001 0.04255 -0.03993 -0.00001 0.00000 75 4YY -0.00001 -0.04167 -0.07269 0.00003 0.00001 76 4ZZ 0.00001 -0.04075 0.01994 -0.00001 0.00000 77 4XY -0.02379 -0.00001 0.00000 0.00003 -0.03180 78 4XZ 0.00004 -0.00001 0.00008 -0.00001 -0.00001 79 4YZ -0.00002 0.00000 -0.00001 -0.11463 -0.00017 80 8 H 1S 0.00024 -0.05548 0.40438 0.00001 0.00000 81 2S -0.00073 -0.00555 -1.21400 0.00006 -0.00013 82 9 H 1S -0.00008 -0.05565 0.40414 0.00003 0.00000 83 2S 0.00053 -0.00484 -1.21351 0.00000 0.00015 46 47 48 49 50 V V V V V Eigenvalues -- 1.03208 1.05835 1.06479 1.13706 1.21243 1 1 C 1S -0.02394 -0.00834 0.00001 0.00644 0.01120 2 2S -1.39900 -0.10391 0.00017 -0.03895 0.24240 3 2PX -0.20315 0.16632 -0.00026 -0.07336 0.11972 4 2PY -0.27129 0.15947 -0.00022 0.10837 0.11106 5 2PZ -0.00005 -0.00005 0.01093 0.00003 0.00004 6 3S 6.01621 0.92481 -0.00048 0.84102 -0.96575 7 3PX -0.29577 -2.34507 0.00173 -0.02399 0.85062 8 3PY 2.49098 0.39569 0.00064 -0.72817 -0.18340 9 3PZ 0.00005 0.00015 0.13258 -0.00009 0.00000 10 4XX -0.09228 0.00732 0.00002 -0.03279 -0.04209 11 4YY 0.04363 0.00399 0.00001 0.00245 0.08507 12 4ZZ -0.06059 -0.00306 -0.00002 0.03489 -0.08396 13 4XY 0.01300 -0.04976 -0.00004 0.12574 -0.07679 14 4XZ -0.00002 -0.00001 0.07659 0.00008 -0.00003 15 4YZ 0.00002 0.00014 0.11945 0.00016 0.00008 16 2 H 1S 0.11238 0.56907 -0.00023 -0.10967 -0.17867 17 2S -0.22079 0.56691 -0.00027 -0.28241 -0.19472 18 3 C 1S 0.02394 0.00834 0.00001 0.00644 0.01120 19 2S 1.39901 0.10394 0.00049 -0.03899 0.24240 20 2PX 0.20309 -0.16626 0.00004 -0.07340 0.11970 21 2PY -0.27134 0.15950 -0.00007 -0.10834 -0.11109 22 2PZ 0.00000 -0.00001 0.01093 -0.00001 -0.00001 23 3S -6.01620 -0.92485 -0.00133 0.84117 -0.96567 24 3PX 0.29642 2.34518 -0.00135 -0.02372 0.85048 25 3PY 2.49092 0.39515 -0.00036 0.72812 0.18313 26 3PZ 0.00044 0.00035 0.13263 0.00013 0.00020 27 4XX 0.09228 -0.00734 0.00005 -0.03284 -0.04206 28 4YY -0.04364 -0.00397 0.00004 0.00250 0.08504 29 4ZZ 0.06060 0.00306 -0.00004 0.03488 -0.08396 30 4XY 0.01296 -0.04976 0.00010 -0.12573 0.07682 31 4XZ 0.00000 0.00002 0.07656 0.00003 -0.00008 32 4YZ 0.00000 -0.00015 -0.11947 -0.00017 -0.00004 33 4 H 1S -0.11239 -0.56909 0.00049 -0.10969 -0.17862 34 2S 0.22078 -0.56690 0.00060 -0.28245 -0.19465 35 5 O 1S 0.00566 -0.01043 0.00000 0.02265 -0.02061 36 2S 0.24733 -0.18878 -0.00013 0.37393 -0.34434 37 2PX -0.11970 -0.05578 -0.00021 0.28754 -0.38280 38 2PY 0.02927 -0.44088 -0.00010 0.33200 0.15540 39 2PZ 0.00013 0.00015 0.58611 0.00045 0.00007 40 3S -0.12237 1.21737 0.00003 -1.19680 0.71904 41 3PX 0.49664 0.52905 0.00020 -0.63153 1.26078 42 3PY -0.19814 0.55813 0.00028 -0.52557 -0.24438 43 3PZ -0.00016 -0.00024 -0.97750 -0.00090 -0.00022 44 4XX 0.13552 -0.01654 -0.00006 0.22572 -0.13412 45 4YY 0.12325 0.00039 -0.00002 -0.05798 -0.13260 46 4ZZ -0.01566 -0.17089 -0.00006 0.20089 -0.00697 47 4XY -0.04489 -0.00622 -0.00001 0.02891 -0.00966 48 4XZ 0.00006 -0.00004 -0.08481 -0.00008 0.00005 49 4YZ 0.00004 -0.00003 -0.09785 -0.00011 0.00004 50 6 O 1S -0.00566 0.01043 -0.00001 0.02265 -0.02061 51 2S -0.24732 0.18875 -0.00048 0.37390 -0.34430 52 2PX 0.11969 0.05566 -0.00020 0.28749 -0.38284 53 2PY 0.02924 -0.44089 0.00061 -0.33208 -0.15530 54 2PZ -0.00034 0.00056 0.58605 0.00038 0.00005 55 3S 0.12235 -1.21728 0.00178 -1.19677 0.71895 56 3PX -0.49666 -0.52888 0.00065 -0.63148 1.26090 57 3PY -0.19803 0.55825 -0.00093 0.52573 0.24407 58 3PZ 0.00046 -0.00091 -0.97741 -0.00076 -0.00017 59 4XX -0.13553 0.01652 -0.00014 0.22570 -0.13409 60 4YY -0.12323 -0.00039 -0.00008 -0.05798 -0.13259 61 4ZZ 0.01567 0.17088 -0.00026 0.20088 -0.00697 62 4XY -0.04489 -0.00622 0.00002 -0.02898 0.00966 63 4XZ -0.00005 -0.00006 -0.08478 -0.00011 -0.00003 64 4YZ -0.00002 0.00008 0.09787 0.00007 -0.00005 65 7 C 1S 0.00000 0.00000 0.00005 -0.05310 -0.08609 66 2S -0.00001 0.00001 0.00085 -0.87972 -1.36257 67 2PX -0.00001 0.00000 0.00001 0.10015 -0.14912 68 2PY -0.08572 0.10396 -0.00007 -0.00001 0.00002 69 2PZ 0.00001 -0.00002 -0.14517 -0.00010 -0.00012 70 3S 0.00002 -0.00004 -0.00100 1.52138 3.63060 71 3PX 0.00007 0.00002 0.00079 -0.17526 0.07968 72 3PY 0.58310 0.19815 -0.00007 0.00004 -0.00011 73 3PZ -0.00010 0.00054 1.12565 0.00123 0.00059 74 4XX 0.00000 0.00003 0.00025 -0.33787 0.02671 75 4YY 0.00000 -0.00003 0.00019 -0.00901 -0.05104 76 4ZZ 0.00000 -0.00001 -0.00020 0.12138 -0.10063 77 4XY -0.00408 0.12269 -0.00009 0.00005 -0.00001 78 4XZ -0.00002 0.00010 0.14570 0.00038 -0.00008 79 4YZ -0.00013 -0.00009 -0.00002 -0.00003 -0.00004 80 8 H 1S -0.00002 0.00013 0.21355 0.00435 -0.39346 81 2S -0.00003 0.00006 0.25416 -0.50090 -0.55163 82 9 H 1S 0.00003 -0.00015 -0.21352 0.00381 -0.39363 83 2S 0.00002 -0.00003 -0.25324 -0.50134 -0.55220 51 52 53 54 55 V V V V V Eigenvalues -- 1.34426 1.38942 1.40198 1.45633 1.51159 1 1 C 1S -0.01912 -0.00007 0.00000 0.00001 0.00013 2 2S -0.06293 -0.00039 -0.00001 0.00036 -0.15917 3 2PX 0.06656 0.00027 0.00011 0.00011 -0.05441 4 2PY 0.07867 0.00034 -0.00001 0.00013 -0.11454 5 2PZ 0.00005 -0.04372 0.02823 0.18968 0.00011 6 3S 0.43485 0.00220 -0.00044 -0.00017 -0.72211 7 3PX 0.22780 0.00049 0.00002 0.00057 -0.39246 8 3PY 1.76214 0.00670 0.00061 -0.00062 1.10344 9 3PZ 0.00131 -0.21522 -0.07218 -0.04643 0.00036 10 4XX -0.10609 -0.00039 -0.00013 0.00012 -0.19963 11 4YY 0.02434 0.00013 -0.00003 0.00011 0.03595 12 4ZZ 0.02078 0.00004 0.00014 -0.00020 0.10120 13 4XY -0.09202 -0.00019 -0.00015 -0.00013 0.09758 14 4XZ 0.00036 -0.19739 0.41847 0.26491 0.00001 15 4YZ 0.00028 -0.05016 0.18600 -0.55727 -0.00059 16 2 H 1S 0.30621 0.00119 0.00013 -0.00029 0.53567 17 2S 0.39096 0.00151 0.00026 -0.00021 0.43867 18 3 C 1S 0.01912 0.00007 0.00000 0.00001 0.00013 19 2S 0.06294 0.00036 -0.00007 0.00017 -0.15920 20 2PX -0.06654 -0.00030 0.00006 0.00000 -0.05438 21 2PY 0.07868 0.00033 0.00003 -0.00016 0.11456 22 2PZ -0.00019 0.04376 0.02822 0.18968 0.00025 23 3S -0.43483 -0.00264 -0.00031 0.00079 -0.72190 24 3PX -0.22735 -0.00041 0.00006 0.00075 -0.39280 25 3PY 1.76222 0.00629 0.00011 0.00159 -1.10335 26 3PZ -0.00079 0.21520 -0.07223 -0.04648 -0.00048 27 4XX 0.10606 0.00025 -0.00013 0.00013 -0.19965 28 4YY -0.02430 -0.00009 0.00003 -0.00012 0.03599 29 4ZZ -0.02078 0.00000 0.00010 0.00005 0.10120 30 4XY -0.09205 -0.00030 0.00001 -0.00008 -0.09751 31 4XZ -0.00070 0.19752 0.41837 0.26503 0.00029 32 4YZ 0.00001 -0.05014 -0.18610 0.55721 0.00066 33 4 H 1S -0.30623 -0.00100 -0.00003 -0.00072 0.53564 34 2S -0.39097 -0.00145 -0.00002 -0.00072 0.43867 35 5 O 1S 0.00615 0.00003 -0.00002 -0.00006 0.04127 36 2S 0.27348 0.00112 -0.00019 -0.00054 0.41292 37 2PX 0.55748 0.00165 0.00007 0.00031 -0.18277 38 2PY 0.05839 0.00009 0.00000 0.00020 -0.22413 39 2PZ -0.00048 0.10618 -0.09613 0.08484 -0.00006 40 3S -0.47090 -0.00203 0.00058 0.00210 -1.44293 41 3PX -1.74003 -0.00529 -0.00015 -0.00127 0.86830 42 3PY -0.40992 -0.00108 -0.00015 -0.00131 1.01811 43 3PZ 0.00113 -0.25316 0.32024 -0.25463 0.00013 44 4XX 0.19480 0.00074 0.00005 -0.00024 0.28174 45 4YY 0.00055 -0.00001 -0.00012 -0.00009 -0.06766 46 4ZZ -0.00249 0.00008 -0.00011 -0.00017 0.16274 47 4XY -0.08238 -0.00037 0.00001 -0.00022 0.24213 48 4XZ 0.00112 -0.35091 -0.31030 0.00016 0.00000 49 4YZ 0.00065 -0.21192 0.24074 0.05984 0.00027 50 6 O 1S -0.00615 -0.00002 -0.00002 -0.00009 0.04127 51 2S -0.27349 -0.00104 -0.00033 -0.00125 0.41283 52 2PX -0.55745 -0.00181 -0.00014 0.00004 -0.18273 53 2PY 0.05850 0.00017 0.00002 -0.00037 0.22416 54 2PZ 0.00052 -0.10619 -0.09611 0.08485 0.00006 55 3S 0.47093 0.00163 0.00082 0.00372 -1.44269 56 3PX 1.73990 0.00594 0.00056 -0.00036 0.86814 57 3PY -0.41028 -0.00146 -0.00005 0.00158 -1.01825 58 3PZ -0.00128 0.25320 0.32018 -0.25468 -0.00046 59 4XX -0.19483 -0.00061 -0.00007 -0.00061 0.28162 60 4YY -0.00052 -0.00005 -0.00004 -0.00027 -0.06759 61 4ZZ 0.00249 -0.00005 -0.00016 -0.00016 0.16274 62 4XY -0.08232 -0.00055 0.00001 0.00020 -0.24223 63 4XZ -0.00100 0.35080 -0.31045 0.00009 0.00000 64 4YZ 0.00078 -0.21209 -0.24063 -0.05977 0.00022 65 7 C 1S 0.00000 -0.00001 0.00001 0.00003 -0.02562 66 2S -0.00002 -0.00022 0.00001 0.00045 -0.34298 67 2PX -0.00003 0.00007 -0.00007 -0.00040 0.31220 68 2PY -0.19499 -0.00061 -0.00004 -0.00001 -0.00003 69 2PZ 0.00006 -0.00001 -0.03943 -0.13822 -0.00017 70 3S 0.00000 0.00097 -0.00044 -0.00368 2.80151 71 3PX -0.00015 0.00003 0.00010 -0.00020 0.20073 72 3PY -1.20859 -0.00381 -0.00024 -0.00016 -0.00005 73 3PZ -0.00034 0.00005 -0.07006 0.78258 -0.00022 74 4XX -0.00004 -0.00009 -0.00030 0.00009 -0.31129 75 4YY 0.00004 0.00001 0.00015 -0.00031 0.37548 76 4ZZ 0.00000 0.00008 0.00013 0.00014 -0.02073 77 4XY -0.19031 -0.00039 -0.00003 -0.00004 0.00010 78 4XZ 0.00000 0.00004 -0.14191 0.03634 0.00009 79 4YZ -0.00180 0.58377 -0.00005 -0.00007 -0.00024 80 8 H 1S -0.00001 -0.00007 -0.01951 0.08856 -0.14142 81 2S -0.00016 -0.00011 0.09405 0.34311 -0.38762 82 9 H 1S 0.00001 -0.00007 0.01976 -0.08816 -0.14139 83 2S 0.00014 -0.00019 -0.09387 -0.34228 -0.38766 56 57 58 59 60 V V V V V Eigenvalues -- 1.57588 1.69490 1.70469 1.89268 1.90805 1 1 C 1S 0.00001 -0.03366 -0.00617 0.01186 -0.01364 2 2S 0.00027 -0.60705 -0.01153 0.27210 -0.14406 3 2PX -0.00001 -0.01139 -0.06886 0.09718 0.07547 4 2PY 0.00004 -0.06340 -0.05514 0.02229 0.26674 5 2PZ -0.11255 0.00000 0.00008 0.00001 0.00005 6 3S -0.00111 5.18035 0.58815 -0.28177 2.11366 7 3PX 0.00104 -2.91832 -0.16595 0.34943 -1.09140 8 3PY -0.00189 2.55980 -0.23326 -0.14020 1.55466 9 3PZ 0.13229 0.00015 -0.00022 -0.00012 0.00026 10 4XX 0.00021 0.02067 0.13903 -0.10359 -0.05892 11 4YY -0.00005 0.01731 0.03910 -0.06760 0.07115 12 4ZZ -0.00014 0.05511 -0.21922 0.22951 -0.00552 13 4XY 0.00003 -0.08427 0.02551 -0.57799 0.20174 14 4XZ -0.38996 0.00003 0.00025 -0.00003 -0.00003 15 4YZ 0.02672 -0.00008 -0.00018 -0.00024 0.00010 16 2 H 1S -0.00053 0.24302 -0.13485 -0.40327 0.37463 17 2S -0.00069 1.04166 -0.09987 0.01720 0.48948 18 3 C 1S -0.00001 0.03366 -0.00620 0.01187 0.01363 19 2S -0.00008 0.60704 -0.01204 0.27220 0.14372 20 2PX 0.00007 0.01132 -0.06886 0.09713 -0.07547 21 2PY -0.00013 -0.06336 0.05522 -0.02200 0.26681 22 2PZ 0.11254 0.00003 0.00011 0.00003 0.00003 23 3S 0.00178 -5.17981 0.59259 -0.28412 -2.11333 24 3PX -0.00050 2.91882 -0.16838 0.35065 1.09142 25 3PY -0.00064 2.55930 0.23108 0.14181 1.55420 26 3PZ -0.13229 0.00062 -0.00010 0.00013 0.00021 27 4XX -0.00005 -0.02060 0.13903 -0.10324 0.05909 28 4YY 0.00000 -0.01724 0.03912 -0.06797 -0.07111 29 4ZZ 0.00008 -0.05529 -0.21917 0.22950 0.00524 30 4XY 0.00002 -0.08431 -0.02546 0.57824 0.20113 31 4XZ 0.38996 0.00007 0.00032 0.00009 0.00011 32 4YZ 0.02658 0.00017 0.00020 0.00007 0.00020 33 4 H 1S -0.00007 -0.24312 -0.13464 -0.40369 -0.37425 34 2S 0.00019 -1.04176 -0.09897 0.01668 -0.48947 35 5 O 1S -0.00003 -0.07904 0.06551 -0.01526 0.00715 36 2S -0.00034 -1.19203 0.87862 0.30082 -0.29952 37 2PX -0.00002 0.00587 -0.01093 0.18012 0.14137 38 2PY 0.00007 0.15992 -0.02602 -0.09179 0.31113 39 2PZ 0.03270 -0.00001 0.00001 -0.00015 0.00006 40 3S 0.00084 4.09188 -2.99626 -0.35345 0.72161 41 3PX -0.00028 0.45569 0.02491 0.25642 -0.00253 42 3PY -0.00043 -1.06142 0.83679 0.17765 -0.58920 43 3PZ 0.11685 0.00014 -0.00016 0.00047 -0.00016 44 4XX -0.00007 -0.28478 0.35300 -0.05611 -0.44774 45 4YY -0.00006 -0.59190 0.46599 0.14032 0.41836 46 4ZZ -0.00013 0.02136 -0.21597 0.00967 -0.03943 47 4XY -0.00008 0.04608 -0.05729 0.06310 -0.20771 48 4XZ -0.23393 0.00001 -0.00006 -0.00037 0.00009 49 4YZ 0.43401 0.00014 0.00003 -0.00061 0.00035 50 6 O 1S -0.00003 0.07910 0.06545 -0.01526 -0.00714 51 2S -0.00023 1.19280 0.87764 0.30113 0.29913 52 2PX 0.00017 -0.00584 -0.01092 0.18006 -0.14146 53 2PY -0.00018 0.15995 0.02589 0.09204 0.31106 54 2PZ -0.03272 0.00009 0.00000 -0.00016 0.00007 55 3S 0.00108 -4.09448 -2.99287 -0.35431 -0.72098 56 3PX -0.00056 -0.45590 0.02512 0.25627 0.00208 57 3PY 0.00081 -1.06210 -0.83592 -0.17833 -0.58894 58 3PZ -0.11681 -0.00047 -0.00026 0.00050 -0.00017 59 4XX -0.00025 0.28512 0.35281 -0.05565 0.44772 60 4YY -0.00008 0.59227 0.46546 0.13993 -0.41846 61 4ZZ 0.00010 -0.02153 -0.21595 0.00970 0.03940 62 4XY 0.00015 0.04619 0.05728 -0.06334 -0.20790 63 4XZ 0.23401 0.00001 0.00001 -0.00030 -0.00012 64 4YZ 0.43396 0.00018 0.00014 0.00066 0.00009 65 7 C 1S 0.00001 -0.00002 -0.06190 -0.02751 0.00002 66 2S 0.00017 -0.00037 -0.87545 -0.34056 0.00022 67 2PX -0.00017 -0.00001 0.03869 0.03307 -0.00004 68 2PY 0.00007 -0.31482 0.00013 -0.00003 -0.11651 69 2PZ 0.00001 -0.00004 -0.00005 -0.00016 0.00000 70 3S -0.00154 0.00152 3.52148 1.34358 -0.00093 71 3PX -0.00015 0.00037 1.09619 0.18315 -0.00011 72 3PY -0.00008 -0.64055 0.00010 0.00005 0.20955 73 3PZ -0.00006 0.00015 -0.00031 -0.00158 0.00027 74 4XX 0.00016 0.00006 0.24545 -0.29446 0.00021 75 4YY -0.00018 0.00007 0.07438 0.21064 -0.00016 76 4ZZ 0.00000 -0.00013 -0.30734 0.08137 -0.00005 77 4XY -0.00018 -0.11253 0.00002 0.00018 0.34721 78 4XZ -0.00002 -0.00002 -0.00016 0.00066 -0.00004 79 4YZ -0.24153 0.00033 0.00004 -0.00001 0.00005 80 8 H 1S 0.00007 -0.00003 -0.18754 -0.11112 0.00018 81 2S 0.00017 -0.00006 -0.26536 -0.14445 0.00017 82 9 H 1S 0.00008 -0.00012 -0.18749 -0.10984 -0.00001 83 2S 0.00023 -0.00020 -0.26551 -0.14364 0.00003 61 62 63 64 65 V V V V V Eigenvalues -- 1.93534 1.97312 1.98176 2.04103 2.18563 1 1 C 1S 0.01490 -0.00002 -0.00822 0.00999 0.05038 2 2S 0.32542 -0.00027 0.12430 0.15404 0.44065 3 2PX -0.30115 0.00056 -0.07318 -0.03443 -0.09039 4 2PY -0.02801 -0.00018 0.21056 0.21440 0.28625 5 2PZ 0.00004 0.02019 0.00006 0.00005 0.00032 6 3S -0.07009 -0.00038 0.73374 -0.06321 -0.59930 7 3PX 0.28923 0.00022 -0.43227 -0.10809 0.51637 8 3PY -0.14107 -0.00011 0.45023 -0.19615 -0.44777 9 3PZ -0.00003 0.03770 0.00003 0.00000 0.00037 10 4XX -0.40115 0.00024 -0.14348 0.40382 0.01986 11 4YY 0.09326 0.00024 0.15564 -0.45222 -0.38106 12 4ZZ 0.30663 -0.00059 0.04526 0.16647 0.53856 13 4XY 0.14389 -0.00098 0.13948 0.10115 0.09127 14 4XZ -0.00009 -0.15904 0.00016 -0.00005 -0.00150 15 4YZ 0.00003 0.00360 0.00024 -0.00005 -0.00075 16 2 H 1S 0.17096 -0.00092 0.19715 0.09045 0.15441 17 2S -0.22120 0.00029 0.14614 -0.03843 -0.28810 18 3 C 1S 0.01490 -0.00003 0.00821 0.00999 0.05039 19 2S 0.32545 -0.00038 -0.12439 0.15406 0.44081 20 2PX -0.30117 0.00061 0.07323 -0.03450 -0.09054 21 2PY 0.02810 0.00016 0.21055 -0.21437 -0.28620 22 2PZ 0.00002 0.02019 -0.00001 0.00000 0.00022 23 3S -0.07033 0.00046 -0.73364 -0.06339 -0.60012 24 3PX 0.28939 -0.00031 0.43227 -0.10794 0.51683 25 3PY 0.14116 -0.00055 0.45007 0.19631 0.44806 26 3PZ -0.00003 0.03770 0.00011 0.00001 0.00045 27 4XX -0.40122 0.00027 0.14359 0.40377 0.01970 28 4YY 0.09332 0.00023 -0.15569 -0.45217 -0.38104 29 4ZZ 0.30665 -0.00061 -0.04533 0.16648 0.53872 30 4XY -0.14373 0.00102 0.13927 -0.10137 -0.09133 31 4XZ -0.00011 -0.15905 -0.00006 -0.00005 -0.00148 32 4YZ -0.00003 -0.00351 0.00026 -0.00009 0.00062 33 4 H 1S 0.17091 -0.00081 -0.19707 0.09042 0.15441 34 2S -0.22125 0.00055 -0.14613 -0.03848 -0.28824 35 5 O 1S 0.00900 -0.00006 -0.02419 0.02083 0.02227 36 2S 0.52240 -0.00071 0.08337 0.30154 -0.16841 37 2PX 0.06366 0.00039 -0.21668 -0.27469 0.04891 38 2PY -0.14235 0.00012 -0.13891 -0.07465 0.13026 39 2PZ 0.00039 0.18572 0.00005 0.00018 0.00008 40 3S -1.15668 0.00222 0.31409 -0.90123 -0.05289 41 3PX -0.05297 -0.00036 0.37450 0.43817 0.27597 42 3PY 0.38904 -0.00070 -0.01004 0.37265 0.01610 43 3PZ -0.00106 -0.55112 -0.00005 -0.00054 -0.00047 44 4XX -0.12056 0.00029 -0.20002 -0.00225 0.03931 45 4YY 0.17587 -0.00021 0.01771 0.08341 0.00211 46 4ZZ 0.22249 -0.00057 0.16522 0.06253 0.00008 47 4XY -0.10172 0.00055 -0.36046 -0.18543 0.01340 48 4XZ 0.00046 0.20870 0.00009 0.00026 -0.00215 49 4YZ 0.00091 0.49184 0.00015 0.00045 -0.00031 50 6 O 1S 0.00901 -0.00005 0.02420 0.02083 0.02228 51 2S 0.52242 -0.00091 -0.08343 0.30159 -0.16849 52 2PX 0.06366 0.00050 0.21659 -0.27470 0.04882 53 2PY 0.14234 -0.00029 -0.13896 0.07474 -0.13031 54 2PZ 0.00042 0.18570 -0.00012 0.00020 0.00007 55 3S -1.15683 0.00269 -0.31401 -0.90136 -0.05300 56 3PX -0.05302 -0.00048 -0.37455 0.43812 0.27593 57 3PY -0.38909 0.00105 -0.00992 -0.37282 -0.01616 58 3PZ -0.00114 -0.55107 0.00019 -0.00064 -0.00051 59 4XX -0.12047 0.00022 0.19989 -0.00213 0.03941 60 4YY 0.17581 0.00000 -0.01760 0.08330 0.00211 61 4ZZ 0.22248 -0.00077 -0.16523 0.06254 -0.00003 62 4XY 0.10179 -0.00064 -0.36049 0.18545 -0.01343 63 4XZ 0.00045 0.20854 -0.00024 0.00030 -0.00219 64 4YZ -0.00096 -0.49181 0.00031 -0.00049 0.00026 65 7 C 1S -0.05398 0.00011 0.00000 -0.04200 -0.03179 66 2S -0.35365 0.00033 0.00007 0.06667 -0.57975 67 2PX 0.04082 -0.00018 0.00005 0.22919 -0.03696 68 2PY -0.00001 0.00007 0.33524 -0.00004 0.00003 69 2PZ 0.00017 0.13905 0.00001 0.00007 -0.00001 70 3S 1.83430 -0.00344 -0.00018 1.42017 1.36854 71 3PX 0.48939 -0.00004 -0.00008 -0.17482 0.91182 72 3PY -0.00011 -0.00010 -0.16672 -0.00001 -0.00009 73 3PZ 0.00264 1.36259 -0.00021 0.00114 -0.00030 74 4XX 0.39955 -0.00121 -0.00013 -0.34635 0.38314 75 4YY -0.54033 0.00125 0.00010 -0.10736 0.37779 76 4ZZ 0.17728 -0.00019 0.00003 0.50431 -0.74361 77 4XY -0.00013 -0.00010 -0.67725 0.00007 -0.00002 78 4XZ -0.00107 -0.56357 0.00004 -0.00031 -0.00218 79 4YZ -0.00006 0.00010 0.00039 -0.00009 0.00009 80 8 H 1S -0.33764 0.64815 -0.00009 -0.36221 0.21085 81 2S -0.09131 0.31231 -0.00004 -0.14913 -0.06477 82 9 H 1S -0.34007 -0.64653 0.00011 -0.36358 0.20948 83 2S -0.09272 -0.31197 0.00005 -0.14944 -0.06429 66 67 68 69 70 V V V V V Eigenvalues -- 2.20268 2.21278 2.21968 2.36803 2.42630 1 1 C 1S -0.04451 0.00026 0.00016 -0.00002 0.00003 2 2S -0.57495 0.00315 0.00116 -0.00018 0.00007 3 2PX 0.24111 -0.00122 0.00000 0.00011 0.00009 4 2PY 0.02764 -0.00042 0.00110 0.00007 0.00013 5 2PZ 0.00047 0.08026 -0.07430 0.09893 0.04850 6 3S 2.45699 -0.01585 -0.00114 0.00112 -0.00059 7 3PX -1.04115 0.00698 0.00138 -0.00054 0.00048 8 3PY 1.12762 -0.00757 -0.00092 0.00052 -0.00024 9 3PZ 0.00083 0.15645 -0.11416 0.39306 0.09207 10 4XX 0.49354 -0.00250 0.00029 0.00011 -0.00018 11 4YY 0.01322 -0.00042 -0.00143 0.00010 -0.00006 12 4ZZ -0.58796 0.00324 0.00175 -0.00021 0.00028 13 4XY 0.08036 -0.00077 0.00004 0.00006 0.00006 14 4XZ 0.00007 0.00069 0.41631 -0.52875 -0.29336 15 4YZ 0.00284 0.55911 0.18461 0.42265 -0.05525 16 2 H 1S -0.08396 0.00006 0.00041 -0.00008 0.00008 17 2S 0.38861 -0.00257 -0.00075 0.00026 -0.00021 18 3 C 1S 0.04450 -0.00026 0.00021 0.00001 0.00003 19 2S 0.57480 -0.00312 0.00174 0.00010 0.00005 20 2PX -0.24105 0.00125 -0.00025 0.00002 0.00009 21 2PY 0.02777 -0.00040 -0.00105 0.00013 -0.00019 22 2PZ -0.00041 -0.08010 -0.07448 -0.09892 0.04851 23 3S -2.45682 0.01588 -0.00349 -0.00112 -0.00035 24 3PX 1.04129 -0.00695 0.00235 0.00054 0.00041 25 3PY 1.12723 -0.00746 0.00200 0.00058 0.00008 26 3PZ -0.00039 -0.15620 -0.11450 -0.39305 0.09213 27 4XX -0.49352 0.00251 -0.00026 -0.00020 -0.00017 28 4YY -0.01314 0.00020 -0.00137 -0.00018 -0.00002 29 4ZZ 0.58781 -0.00305 0.00233 0.00032 0.00025 30 4XY 0.08055 -0.00070 -0.00005 0.00004 0.00003 31 4XZ -0.00054 -0.00149 0.41624 0.52884 -0.29347 32 4YZ 0.00289 0.55953 -0.18343 0.42253 0.05534 33 4 H 1S 0.08389 -0.00020 0.00049 -0.00012 0.00010 34 2S -0.38853 0.00259 -0.00109 -0.00014 -0.00020 35 5 O 1S -0.02502 0.00016 0.00005 -0.00001 -0.00004 36 2S 0.23944 -0.00075 -0.00071 -0.00001 -0.00028 37 2PX 0.22080 -0.00112 0.00031 0.00005 -0.00002 38 2PY -0.16664 0.00079 0.00037 -0.00001 -0.00002 39 2PZ 0.00025 0.03560 -0.02026 -0.08472 0.06170 40 3S 0.39717 -0.00386 0.00082 0.00037 0.00115 41 3PX -0.02755 -0.00028 0.00098 0.00015 0.00038 42 3PY 0.06374 0.00021 -0.00014 -0.00005 -0.00037 43 3PZ -0.00099 -0.16247 0.09614 0.34887 -0.28853 44 4XX -0.24181 0.00153 0.00012 -0.00019 0.00013 45 4YY -0.04343 0.00030 -0.00009 -0.00012 0.00011 46 4ZZ 0.30748 -0.00176 0.00003 0.00026 -0.00042 47 4XY 0.05995 -0.00010 0.00033 -0.00012 -0.00011 48 4XZ 0.00100 0.26786 0.64189 0.21284 -0.16045 49 4YZ 0.00182 0.32957 0.09437 -0.44785 0.52060 50 6 O 1S 0.02501 -0.00016 0.00007 -0.00001 -0.00003 51 2S -0.23942 0.00081 -0.00099 -0.00011 -0.00026 52 2PX -0.22085 0.00113 0.00009 -0.00002 -0.00002 53 2PY -0.16656 0.00079 -0.00053 -0.00005 0.00000 54 2PZ -0.00025 -0.03558 -0.02035 0.08474 0.06169 55 3S -0.39702 0.00378 0.00052 0.00013 0.00112 56 3PX 0.02750 0.00032 0.00105 -0.00018 0.00039 57 3PY 0.06376 0.00020 0.00021 0.00025 0.00042 58 3PZ 0.00088 0.16234 0.09654 -0.34892 -0.28847 59 4XX 0.24183 -0.00157 0.00042 0.00018 0.00009 60 4YY 0.04340 -0.00034 -0.00006 0.00029 0.00026 61 4ZZ -0.30750 0.00182 -0.00034 -0.00051 -0.00052 62 4XY 0.05989 -0.00003 -0.00039 -0.00006 0.00016 63 4XZ -0.00169 -0.26929 0.64126 -0.21292 -0.16047 64 4YZ 0.00198 0.32992 -0.09373 -0.44790 -0.52051 65 7 C 1S 0.00001 0.00000 -0.00009 0.00001 0.00000 66 2S 0.00009 -0.00003 -0.00207 -0.00001 -0.00007 67 2PX 0.00000 0.00000 -0.00025 -0.00005 -0.00011 68 2PY 0.05695 -0.00018 0.00004 0.00011 -0.00001 69 2PZ 0.00000 -0.00001 0.00380 0.00000 -0.03560 70 3S -0.00028 0.00010 0.00413 -0.00030 -0.00014 71 3PX -0.00017 -0.00001 0.00295 -0.00011 -0.00020 72 3PY -0.02608 0.00031 -0.00002 0.00011 -0.00003 73 3PZ -0.00008 -0.00029 0.16349 0.00003 0.17067 74 4XX -0.00010 -0.00006 0.00151 -0.00006 0.00035 75 4YY -0.00001 -0.00007 0.00139 0.00006 0.00009 76 4ZZ 0.00012 0.00013 -0.00280 0.00001 -0.00040 77 4XY -0.08314 0.00091 -0.00008 -0.00002 -0.00008 78 4XZ -0.00022 -0.00038 0.42557 0.00002 0.88093 79 4YZ 0.00381 0.70159 0.00077 -0.37237 -0.00009 80 8 H 1S 0.00005 0.00008 -0.13766 -0.00001 -0.37941 81 2S -0.00005 -0.00018 0.12742 0.00004 0.22995 82 9 H 1S -0.00009 -0.00013 0.13917 0.00002 0.37923 83 2S 0.00008 0.00015 -0.12784 0.00000 -0.22993 71 72 73 74 75 V V V V V Eigenvalues -- 2.54795 2.55006 2.67393 2.73093 2.73604 1 1 C 1S 0.03763 -0.00004 0.01221 0.09722 0.02386 2 2S -0.32223 0.00021 -0.03285 -0.34958 -0.17867 3 2PX 0.30600 -0.00022 0.27280 0.29325 0.34291 4 2PY 0.13616 0.00002 0.37248 -0.46954 0.19119 5 2PZ 0.00006 0.03097 0.00004 0.00000 0.00012 6 3S -0.53749 0.00133 -0.87616 -3.94978 -0.54286 7 3PX 0.42769 -0.00064 0.83893 1.21527 0.19382 8 3PY -0.05542 0.00051 -0.09930 -1.77328 0.19809 9 3PZ 0.00002 -0.01495 -0.00003 -0.00008 0.00005 10 4XX -0.36278 0.00008 -0.49559 0.08258 -0.12659 11 4YY 0.13976 0.00000 0.57910 -0.79160 -0.05153 12 4ZZ 0.38342 -0.00018 0.06983 0.79695 0.19475 13 4XY 0.05664 -0.00004 -0.12645 0.19130 -0.34882 14 4XZ 0.00031 0.40472 -0.00006 -0.00006 -0.00013 15 4YZ 0.00043 0.58333 -0.00014 -0.00020 -0.00009 16 2 H 1S 0.14238 -0.00006 -0.05445 0.23058 -0.03909 17 2S -0.15076 0.00024 -0.13913 -0.53613 0.08913 18 3 C 1S 0.03763 -0.00002 -0.01220 -0.09728 0.02362 19 2S -0.32226 0.00034 0.03278 0.35001 -0.17778 20 2PX 0.30601 -0.00032 -0.27261 -0.29420 0.34217 21 2PY -0.13625 0.00028 0.37249 -0.46899 -0.19251 22 2PZ 0.00000 -0.03097 0.00003 -0.00010 0.00009 23 3S -0.53748 -0.00039 0.87602 3.95106 -0.53314 24 3PX 0.42770 -0.00006 -0.83891 -1.21619 0.19086 25 3PY 0.05528 0.00045 -0.09916 -1.77252 -0.20253 26 3PZ 0.00014 0.01494 -0.00003 -0.00039 0.00001 27 4XX -0.36283 0.00052 0.49549 -0.08220 -0.12675 28 4YY 0.13981 -0.00042 -0.57905 0.79165 -0.04959 29 4ZZ 0.38342 -0.00030 -0.06978 -0.79743 0.19276 30 4XY -0.05653 0.00011 -0.12667 0.19071 0.34937 31 4XZ -0.00048 -0.40454 0.00004 0.00016 -0.00014 32 4YZ 0.00040 0.58342 -0.00028 0.00020 0.00015 33 4 H 1S 0.14240 -0.00021 0.05445 -0.23049 -0.03969 34 2S -0.15075 0.00000 0.13916 0.53593 0.09046 35 5 O 1S -0.06694 0.00007 0.05766 0.01286 -0.04241 36 2S -0.89021 0.00072 0.74699 0.58421 -0.12425 37 2PX 0.01103 0.00002 -0.03709 0.07838 -0.01330 38 2PY 0.06717 -0.00001 -0.00535 -0.07448 -0.09725 39 2PZ 0.00001 0.00702 0.00000 0.00000 0.00001 40 3S 2.90803 -0.00245 -2.44783 -1.69992 0.76586 41 3PX 0.16904 0.00000 -0.09940 -0.70613 0.46335 42 3PY -1.20309 0.00102 0.94687 0.57505 0.10061 43 3PZ 0.00014 -0.08036 -0.00031 -0.00005 0.00012 44 4XX 0.08017 -0.00002 -0.14990 -0.26091 0.71890 45 4YY 0.31833 -0.00032 -0.33336 -0.01698 -0.62701 46 4ZZ -0.72702 0.00069 0.61146 0.30207 -0.29742 47 4XY -0.00060 -0.00002 -0.13922 0.19806 -0.03516 48 4XZ -0.00043 -0.54847 0.00008 -0.00011 -0.00013 49 4YZ -0.00045 -0.06301 0.00033 0.00001 -0.00009 50 6 O 1S -0.06694 0.00004 -0.05767 -0.01275 -0.04243 51 2S -0.89015 0.00078 -0.74709 -0.58392 -0.12555 52 2PX 0.01102 -0.00003 0.03708 -0.07836 -0.01349 53 2PY -0.06717 0.00009 -0.00534 -0.07472 0.09707 54 2PZ -0.00003 -0.00702 0.00000 -0.00001 0.00003 55 3S 2.90789 -0.00246 2.44823 1.69806 0.76954 56 3PX 0.16929 -0.00028 0.09969 0.70516 0.46516 57 3PY 1.20299 -0.00099 0.94694 0.57517 -0.09949 58 3PZ 0.00051 0.08038 0.00044 0.00016 0.00010 59 4XX 0.08014 -0.00017 0.15000 0.25919 0.71954 60 4YY 0.31831 -0.00012 0.33331 0.01849 -0.62706 61 4ZZ -0.72697 0.00050 -0.61159 -0.30135 -0.29803 62 4XY 0.00066 -0.00008 -0.13918 0.19794 0.03540 63 4XZ 0.00050 0.54848 -0.00012 0.00013 -0.00010 64 4YZ 0.00058 -0.06308 0.00046 0.00009 0.00003 65 7 C 1S 0.08066 -0.00007 0.00000 0.00000 -0.00387 66 2S -0.40787 0.00033 0.00001 -0.00021 0.16403 67 2PX -0.59560 0.00050 0.00006 -0.00012 0.10818 68 2PY 0.00005 -0.00006 0.67954 0.16707 0.00009 69 2PZ 0.00025 0.00000 0.00005 0.00001 -0.00002 70 3S -2.27286 0.00193 -0.00014 0.00005 -0.02085 71 3PX -0.83517 0.00070 0.00007 -0.00026 0.20270 72 3PY 0.00009 0.00018 0.69770 -0.10105 -0.00026 73 3PZ 0.00048 0.00001 0.00006 -0.00003 -0.00020 74 4XX -0.36539 0.00026 0.00023 -0.00064 0.50294 75 4YY -0.09430 0.00019 -0.00027 0.00075 -0.59078 76 4ZZ 0.63614 -0.00060 0.00004 -0.00011 0.08265 77 4XY 0.00001 0.00008 0.85209 0.03455 -0.00023 78 4XZ 0.00009 -0.00011 0.00009 -0.00001 -0.00028 79 4YZ -0.00036 -0.37447 -0.00025 -0.00012 -0.00007 80 8 H 1S -0.00789 0.00006 -0.00002 0.00011 -0.08561 81 2S 0.17992 -0.00018 0.00004 -0.00016 0.12093 82 9 H 1S -0.00832 -0.00002 -0.00001 0.00011 -0.08569 83 2S 0.18000 -0.00015 0.00003 -0.00015 0.12106 76 77 78 79 80 V V V V V Eigenvalues -- 2.85795 2.90601 3.10439 3.92835 4.01696 1 1 C 1S 0.01079 0.00404 0.03154 0.09760 -0.04615 2 2S -0.20950 -0.00630 -0.24984 -0.65010 0.39990 3 2PX 0.33626 0.27164 0.30560 -0.03833 0.09177 4 2PY 0.06437 0.42187 0.25398 -0.02901 -0.09328 5 2PZ 0.00002 0.00011 0.00007 -0.00004 0.00002 6 3S -0.62000 0.00582 -0.86023 -0.81222 -2.88113 7 3PX 0.36215 0.40378 0.88533 0.36343 2.02552 8 3PY 0.23013 0.22763 0.31107 0.04105 -0.96006 9 3PZ 0.00005 0.00013 0.00022 0.00009 0.00004 10 4XX -0.44961 -0.50232 -0.29000 0.44374 -0.26905 11 4YY 0.20159 0.60786 0.24958 0.37155 -0.31540 12 4ZZ 0.12211 -0.00380 0.18797 0.44498 -0.10177 13 4XY -0.10452 0.52456 -0.86246 0.14224 0.04860 14 4XZ -0.00002 -0.00006 -0.00025 0.00001 -0.00001 15 4YZ 0.00001 0.00012 -0.00004 0.00002 -0.00002 16 2 H 1S 0.05368 0.23033 -0.29595 0.03296 -0.00221 17 2S -0.02451 -0.16145 0.06738 0.00991 -0.64172 18 3 C 1S 0.01080 -0.00405 -0.03153 0.09759 0.04616 19 2S -0.20955 0.00635 0.24982 -0.65005 -0.39997 20 2PX 0.33623 -0.27162 -0.30552 -0.03832 -0.09179 21 2PY -0.06433 0.42196 0.25404 0.02904 -0.09326 22 2PZ 0.00003 -0.00001 -0.00006 -0.00003 -0.00003 23 3S -0.62020 -0.00563 0.86016 -0.81235 2.88103 24 3PX 0.36209 -0.40382 -0.88523 0.36350 -2.02577 25 3PY -0.23013 0.22779 0.31124 -0.04108 -0.95963 26 3PZ 0.00003 -0.00010 -0.00019 0.00010 -0.00039 27 4XX -0.44945 0.50265 0.28963 0.44365 0.26910 28 4YY 0.20138 -0.60813 -0.24920 0.37156 0.31541 29 4ZZ 0.12215 0.00375 -0.18794 0.44495 0.10179 30 4XY 0.10487 0.52420 -0.86260 -0.14224 0.04862 31 4XZ -0.00003 0.00023 0.00005 -0.00001 0.00003 32 4YZ -0.00004 -0.00001 -0.00011 -0.00006 0.00001 33 4 H 1S 0.05362 -0.23033 0.29596 0.03295 0.00221 34 2S -0.02448 0.16144 -0.06737 0.00988 0.64177 35 5 O 1S 0.00610 -0.02282 0.00703 -0.36283 0.41880 36 2S 0.08128 0.01436 0.15601 -0.26860 0.51240 37 2PX -0.04056 0.03312 -0.03990 -0.06952 0.04761 38 2PY -0.02917 -0.01920 0.02625 0.14284 -0.18821 39 2PZ -0.00001 0.00000 -0.00002 -0.00002 0.00005 40 3S -0.25149 0.14617 -0.66379 4.14629 -5.38584 41 3PX 1.18655 -0.63913 -1.22874 -0.01792 -0.71196 42 3PY 0.37764 -0.09247 -0.20243 -0.84179 0.91519 43 3PZ 0.00000 0.00008 0.00005 0.00008 -0.00026 44 4XX 0.18491 -0.02776 -0.62359 -1.24816 1.18504 45 4YY -0.16932 -0.01568 0.47527 -1.07097 1.30129 46 4ZZ 0.05189 -0.10921 0.06589 -1.25276 1.54832 47 4XY -0.88251 0.68546 0.42895 0.12659 0.13675 48 4XZ 0.00034 0.00006 -0.00026 0.00002 0.00002 49 4YZ 0.00005 -0.00001 -0.00011 -0.00006 0.00006 50 6 O 1S 0.00610 0.02283 -0.00703 -0.36281 -0.41882 51 2S 0.08129 -0.01440 -0.15598 -0.26859 -0.51243 52 2PX -0.04056 -0.03312 0.03991 -0.06955 -0.04766 53 2PY 0.02918 -0.01922 0.02625 -0.14282 -0.18821 54 2PZ -0.00001 0.00000 0.00003 -0.00004 -0.00007 55 3S -0.25159 -0.14613 0.66373 4.14605 5.38610 56 3PX 1.18647 0.63880 1.22878 -0.01777 0.71217 57 3PY -0.37791 -0.09248 -0.20275 0.84176 0.91510 58 3PZ -0.00008 -0.00010 -0.00012 0.00021 0.00040 59 4XX 0.18520 0.02794 0.62375 -1.24816 -1.18506 60 4YY -0.16962 0.01552 -0.47546 -1.07085 -1.30140 61 4ZZ 0.05192 0.10921 -0.06588 -1.25268 -1.54840 62 4XY 0.88252 0.68525 0.42874 -0.12655 0.13672 63 4XZ 0.00045 0.00007 0.00028 0.00000 0.00000 64 4YZ -0.00009 -0.00003 -0.00021 0.00010 0.00010 65 7 C 1S -0.08242 0.00001 0.00000 -0.11707 0.00000 66 2S 0.29261 -0.00006 0.00001 0.90573 0.00002 67 2PX 0.42690 -0.00012 -0.00002 -0.15626 0.00000 68 2PY -0.00008 -0.45814 -0.36041 0.00002 0.07090 69 2PZ -0.00023 -0.00003 -0.00003 0.00001 0.00001 70 3S 1.99778 -0.00024 0.00011 -1.85701 -0.00006 71 3PX 0.39235 -0.00013 -0.00006 -0.67107 0.00006 72 3PY -0.00008 -0.53649 -0.66660 0.00009 0.55126 73 3PZ -0.00028 -0.00005 -0.00005 0.00064 0.00004 74 4XX -0.30287 -0.00008 -0.00013 -0.54607 -0.00003 75 4YY 0.70151 0.00004 0.00015 -0.35927 0.00001 76 4ZZ -0.48512 0.00006 -0.00003 -0.51376 -0.00001 77 4XY 0.00012 -0.46038 -0.51047 0.00003 -0.09150 78 4XZ -0.00029 -0.00004 -0.00004 0.00001 -0.00001 79 4YZ 0.00012 0.00046 0.00010 0.00001 0.00013 80 8 H 1S 0.00761 0.00000 0.00000 0.21756 0.00000 81 2S -0.18942 0.00001 -0.00001 -0.00504 0.00000 82 9 H 1S 0.00747 0.00000 0.00000 0.21748 0.00001 83 2S -0.18932 0.00002 -0.00001 -0.00533 0.00001 81 82 83 V V V Eigenvalues -- 4.14809 4.29424 4.34226 1 1 C 1S -0.31032 -0.05174 -0.33260 2 2S 2.03734 0.48679 1.95367 3 2PX 0.13209 0.02825 0.16000 4 2PY 0.14031 0.05612 -0.29062 5 2PZ 0.00001 0.00002 0.00000 6 3S 0.34738 0.22861 1.82729 7 3PX 0.18256 0.11754 0.08477 8 3PY 0.04789 -0.21184 0.41456 9 3PZ 0.00005 -0.00006 0.00005 10 4XX -1.31731 -0.31576 -1.44869 11 4YY -1.16486 -0.24790 -1.67977 12 4ZZ -1.14961 -0.20603 -1.19102 13 4XY 0.01522 -0.00716 -0.07842 14 4XZ -0.00002 0.00001 -0.00005 15 4YZ 0.00000 -0.00001 -0.00008 16 2 H 1S 0.20249 0.00354 0.14263 17 2S -0.26589 -0.17196 -0.30360 18 3 C 1S -0.31033 -0.05172 0.33260 19 2S 2.03740 0.48668 -1.95363 20 2PX 0.13206 0.02823 -0.16007 21 2PY -0.14033 -0.05615 -0.29059 22 2PZ -0.00002 0.00000 -0.00006 23 3S 0.34744 0.22854 -1.82731 24 3PX 0.18253 0.11756 -0.08465 25 3PY -0.04794 0.21182 0.41456 26 3PZ 0.00008 0.00001 0.00001 27 4XX -1.31736 -0.31567 1.44863 28 4YY -1.16491 -0.24782 1.67977 29 4ZZ -1.14966 -0.20596 1.19100 30 4XY -0.01518 0.00717 -0.07835 31 4XZ -0.00005 0.00001 0.00005 32 4YZ -0.00004 0.00001 0.00004 33 4 H 1S 0.20249 0.00354 -0.14263 34 2S -0.26590 -0.17193 0.30360 35 5 O 1S -0.15646 0.07379 -0.06008 36 2S -0.23944 -0.06555 0.04660 37 2PX 0.04533 -0.02003 -0.05109 38 2PY 0.05125 -0.07058 0.05670 39 2PZ -0.00003 0.00002 -0.00002 40 3S 2.10793 -0.79661 0.62169 41 3PX 0.17307 -0.04537 -0.31052 42 3PY -0.50939 -0.14380 -0.02763 43 3PZ 0.00017 0.00001 0.00002 44 4XX -0.30167 0.36160 -0.47158 45 4YY -0.47816 0.49063 -0.22513 46 4ZZ -0.59298 0.15650 -0.12359 47 4XY -0.08749 0.18163 0.15530 48 4XZ 0.00006 -0.00005 -0.00008 49 4YZ -0.00007 -0.00010 0.00000 50 6 O 1S -0.15647 0.07379 0.06006 51 2S -0.23945 -0.06555 -0.04662 52 2PX 0.04532 -0.02001 0.05110 53 2PY -0.05126 0.07059 0.05668 54 2PZ -0.00003 0.00003 0.00003 55 3S 2.10800 -0.79666 -0.62145 56 3PX 0.17318 -0.04530 0.31053 57 3PY 0.50936 0.14380 -0.02766 58 3PZ 0.00025 0.00004 -0.00004 59 4XX -0.30166 0.36155 0.47158 60 4YY -0.47822 0.49072 0.22500 61 4ZZ -0.59299 0.15650 0.12352 62 4XY 0.08744 -0.18158 0.15525 63 4XZ 0.00006 -0.00007 0.00009 64 4YZ 0.00010 0.00016 0.00002 65 7 C 1S 0.07448 -0.46666 0.00001 66 2S -0.17235 2.71403 -0.00007 67 2PX -0.07811 -0.18854 0.00000 68 2PY 0.00001 0.00002 -0.01806 69 2PZ 0.00003 0.00007 -0.00001 70 3S -1.65354 2.20712 -0.00012 71 3PX -0.55359 -0.05415 -0.00005 72 3PY 0.00009 -0.00003 -0.26005 73 3PZ 0.00006 0.00012 0.00001 74 4XX 0.11550 -1.89621 0.00005 75 4YY 0.29099 -2.03451 0.00005 76 4ZZ 0.25947 -1.75968 0.00005 77 4XY 0.00002 -0.00002 0.00755 78 4XZ 0.00004 0.00007 0.00000 79 4YZ 0.00000 -0.00003 -0.00001 80 8 H 1S 0.07365 0.10424 0.00001 81 2S 0.10680 -0.52578 0.00003 82 9 H 1S 0.07371 0.10421 0.00000 83 2S 0.10687 -0.52587 0.00000 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 0.34318 4 2PY -0.00922 0.01672 -0.04569 0.43230 5 2PZ 0.00000 0.00000 -0.00002 -0.00001 0.39660 6 3S -0.14245 0.24437 0.07550 0.00021 0.00000 7 3PX -0.02341 0.04643 0.08175 -0.01511 -0.00002 8 3PY -0.00300 -0.00068 -0.01634 0.10157 -0.00005 9 3PZ -0.00001 0.00001 -0.00002 -0.00004 0.26481 10 4XX -0.01794 -0.00068 -0.01496 -0.02059 -0.00001 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 0.00000 14 4XZ 0.00000 0.00000 -0.00001 0.00000 -0.00108 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.01494 16 2 H 1S -0.06804 0.13472 0.18521 -0.18493 -0.00003 17 2S -0.01815 0.04269 0.14337 -0.15503 -0.00002 18 3 C 1S 0.02201 -0.04484 -0.00126 -0.08918 -0.00001 19 2S -0.04484 0.08300 0.00278 0.18013 0.00001 20 2PX -0.00124 0.00274 0.04478 0.01423 -0.00004 21 2PY 0.08918 -0.18013 -0.01432 -0.31166 -0.00008 22 2PZ 0.00000 -0.00001 -0.00002 -0.00009 0.33470 23 3S -0.00737 0.02999 -0.01310 0.14236 0.00005 24 3PX 0.00639 -0.01360 0.03370 0.02573 -0.00005 25 3PY 0.00877 -0.02580 -0.00011 -0.07200 -0.00006 26 3PZ 0.00000 0.00000 -0.00001 -0.00004 0.21835 27 4XX 0.00472 -0.01101 0.00124 -0.01645 0.00000 28 4YY -0.00535 0.01013 -0.00204 0.00646 0.00000 29 4ZZ 0.00211 -0.00446 0.00067 -0.00676 0.00000 30 4XY 0.00075 -0.00191 -0.00967 0.00472 0.00000 31 4XZ 0.00000 0.00000 0.00000 0.00000 0.00618 32 4YZ 0.00000 0.00000 0.00000 0.00000 -0.02007 33 4 H 1S 0.01722 -0.03805 -0.00461 -0.04674 0.00000 34 2S 0.01903 -0.03982 -0.02301 -0.07949 0.00000 35 5 O 1S -0.00189 0.00439 -0.00994 0.00244 -0.00001 36 2S 0.00789 -0.01541 0.02189 -0.01976 0.00002 37 2PX 0.00761 -0.01737 -0.01684 -0.05821 0.00000 38 2PY -0.02384 0.05837 -0.02842 0.05203 0.00000 39 2PZ 0.00000 0.00001 0.00001 0.00004 -0.16146 40 3S -0.00275 -0.00112 0.06595 0.02841 0.00000 41 3PX 0.00531 -0.01027 -0.00698 -0.03674 0.00000 42 3PY -0.01461 0.03916 -0.02545 0.03251 0.00001 43 3PZ 0.00000 0.00001 0.00002 0.00004 -0.15000 44 4XX 0.00078 -0.00054 -0.00238 -0.00200 0.00000 45 4YY 0.00136 -0.00256 -0.00054 -0.00242 0.00000 46 4ZZ 0.00107 -0.00121 -0.00092 -0.00444 0.00000 47 4XY 0.00137 -0.00312 0.00186 -0.00727 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00713 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00187 50 6 O 1S 0.00626 -0.00688 0.03615 0.00987 0.00001 51 2S -0.00901 0.00847 -0.08374 -0.03397 -0.00002 52 2PX -0.06659 0.14035 -0.30582 -0.13838 -0.00005 53 2PY -0.02666 0.05783 -0.12388 -0.04327 -0.00006 54 2PZ -0.00001 0.00004 -0.00007 -0.00003 0.05845 55 3S -0.00073 -0.01556 -0.06843 0.03391 -0.00006 56 3PX -0.03500 0.07083 -0.16325 -0.07395 -0.00002 57 3PY -0.02256 0.04505 -0.08703 -0.03091 -0.00005 58 3PZ -0.00001 0.00003 -0.00005 -0.00001 0.00439 59 4XX -0.00576 0.00963 -0.00054 -0.00938 0.00000 60 4YY -0.00053 0.00115 -0.00680 -0.00070 0.00000 61 4ZZ 0.00347 -0.00494 0.00453 -0.00299 0.00001 62 4XY -0.00601 0.01132 -0.01674 0.00401 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 C 1S -0.00335 0.00693 -0.00844 0.00849 0.00001 66 2S 0.00808 -0.01999 0.02063 -0.02910 -0.00003 67 2PX 0.01516 -0.03649 0.03582 -0.02132 0.00000 68 2PY -0.00240 0.00489 -0.04934 -0.01997 -0.00003 69 2PZ 0.00000 0.00000 -0.00001 0.00001 -0.01955 70 3S 0.01117 -0.01417 0.03347 -0.04306 -0.00002 71 3PX 0.01096 -0.01846 0.02317 -0.01787 0.00005 72 3PY -0.00164 0.00508 -0.04529 -0.00143 -0.00002 73 3PZ 0.00000 0.00001 -0.00001 0.00002 -0.02504 74 4XX -0.00151 0.00384 -0.01231 -0.00203 0.00000 75 4YY 0.00233 -0.00507 0.01137 0.00509 0.00000 76 4ZZ -0.00108 0.00231 -0.00337 -0.00222 0.00000 77 4XY 0.00084 -0.00188 0.00375 -0.00173 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00035 79 4YZ 0.00000 0.00000 0.00001 0.00000 -0.00679 80 8 H 1S -0.00407 0.00941 -0.01754 -0.00644 -0.00534 81 2S -0.00420 0.01022 -0.02233 0.00120 -0.03143 82 9 H 1S -0.00406 0.00938 -0.01750 -0.00644 0.00534 83 2S -0.00419 0.01018 -0.02227 0.00118 0.03152 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 0.00001 -0.00001 -0.00004 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 0.01020 0.00000 16 2 H 1S 0.13010 0.06114 -0.04484 -0.00001 0.00212 17 2S 0.05378 0.03809 -0.03592 0.00000 0.00203 18 3 C 1S -0.00737 0.00639 -0.00878 0.00000 0.00472 19 2S 0.03000 -0.01359 0.02580 -0.00001 -0.01101 20 2PX -0.01314 0.03369 0.00008 -0.00003 0.00125 21 2PY -0.14236 -0.02575 -0.07200 -0.00003 0.01645 22 2PZ -0.00002 0.00000 -0.00006 0.21835 0.00000 23 3S -0.02238 -0.01488 0.00936 0.00002 -0.00894 24 3PX -0.01488 0.00474 0.00096 -0.00004 -0.00289 25 3PY -0.00936 -0.00097 -0.00998 -0.00004 0.00423 26 3PZ 0.00000 0.00000 -0.00004 0.14491 0.00000 27 4XX -0.00894 -0.00289 -0.00423 0.00000 0.00069 28 4YY 0.00773 0.00220 0.00209 0.00000 0.00002 29 4ZZ -0.00203 0.00106 -0.00110 0.00000 0.00037 30 4XY -0.00798 -0.00239 -0.00050 0.00000 0.00048 31 4XZ 0.00000 0.00000 0.00000 0.00590 0.00000 32 4YZ 0.00000 0.00000 0.00000 -0.01406 0.00000 33 4 H 1S -0.05943 -0.00609 -0.01983 0.00000 0.00412 34 2S -0.05456 -0.00554 -0.02220 0.00001 0.00734 35 5 O 1S -0.02145 -0.00029 -0.00868 -0.00001 0.00006 36 2S 0.04431 -0.00422 0.01671 0.00001 0.00025 37 2PX -0.00909 -0.03238 -0.01401 0.00001 -0.00107 38 2PY 0.12148 0.04197 0.05600 0.00000 0.00121 39 2PZ 0.00000 0.00003 0.00003 -0.15095 0.00000 40 3S 0.08048 0.01688 0.03657 0.00001 -0.00376 41 3PX -0.00722 -0.01941 -0.01068 0.00001 -0.00072 42 3PY 0.07870 0.02643 0.03703 0.00001 0.00159 43 3PZ 0.00001 0.00003 0.00003 -0.13076 0.00000 44 4XX -0.00017 -0.00169 -0.00089 0.00000 -0.00009 45 4YY -0.00726 -0.00218 -0.00266 0.00000 0.00028 46 4ZZ -0.00099 0.00052 -0.00101 0.00000 0.00026 47 4XY -0.00107 0.00207 -0.00112 0.00000 0.00058 48 4XZ 0.00000 0.00000 0.00000 0.00397 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00302 0.00000 50 6 O 1S 0.02879 -0.00759 0.01343 0.00001 -0.00614 51 2S -0.07824 0.02236 -0.02921 -0.00001 0.01483 52 2PX 0.07016 -0.07136 -0.03787 -0.00001 0.01795 53 2PY 0.05001 0.01597 0.04481 -0.00002 0.02289 54 2PZ 0.00004 -0.00002 0.00001 0.01409 0.00001 55 3S -0.10506 0.02689 -0.02196 -0.00004 0.00995 56 3PX 0.03516 -0.03707 -0.01804 0.00001 0.01015 57 3PY 0.03979 0.00952 0.02847 -0.00002 0.01499 58 3PZ 0.00003 -0.00002 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 0.00000 -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 C 1S 0.00798 -0.00476 0.00532 0.00001 -0.00102 66 2S -0.01715 0.00503 -0.00998 -0.00002 0.00323 67 2PX -0.06433 0.02196 0.00617 0.00000 0.01003 68 2PY -0.01711 -0.04017 -0.03057 -0.00002 -0.00300 69 2PZ 0.00000 -0.00001 0.00000 -0.01311 0.00000 70 3S -0.00422 0.00243 -0.01396 -0.00001 0.00043 71 3PX -0.02424 0.00862 0.00003 0.00003 0.00301 72 3PY -0.00674 -0.01218 -0.00441 -0.00002 0.00167 73 3PZ 0.00000 0.00000 0.00001 -0.02233 0.00000 74 4XX 0.00010 -0.00350 -0.00028 0.00000 0.00078 75 4YY -0.00420 0.00487 0.00181 0.00000 -0.00008 76 4ZZ 0.00396 -0.00211 -0.00123 0.00000 -0.00048 77 4XY -0.00101 -0.00381 -0.00305 0.00000 -0.00103 78 4XZ 0.00001 0.00000 0.00000 -0.00240 0.00000 79 4YZ 0.00000 0.00000 0.00000 -0.00509 0.00000 80 8 H 1S 0.01677 -0.00973 -0.00626 -0.00900 -0.00166 81 2S 0.01456 -0.00936 -0.00262 -0.03269 -0.00151 82 9 H 1S 0.01674 -0.00972 -0.00626 0.00901 -0.00166 83 2S 0.01452 -0.00935 -0.00263 0.03276 -0.00151 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 H 1S 0.00173 -0.00585 -0.01630 0.00000 0.00000 17 2S 0.00090 -0.00145 -0.01328 0.00000 0.00000 18 3 C 1S -0.00535 0.00211 -0.00076 0.00000 0.00000 19 2S 0.01013 -0.00446 0.00192 0.00000 0.00000 20 2PX -0.00205 0.00068 0.00967 0.00000 0.00000 21 2PY -0.00646 0.00676 0.00472 0.00000 0.00000 22 2PZ -0.00001 0.00001 0.00000 0.00619 0.02006 23 3S 0.00773 -0.00203 0.00799 0.00000 0.00000 24 3PX 0.00220 0.00106 0.00239 0.00000 0.00000 25 3PY -0.00209 0.00110 -0.00050 0.00000 0.00000 26 3PZ 0.00000 0.00000 0.00000 0.00591 0.01405 27 4XX 0.00002 0.00037 -0.00048 0.00000 0.00000 28 4YY -0.00014 -0.00046 0.00028 0.00000 0.00000 29 4ZZ -0.00046 0.00029 0.00009 0.00000 0.00000 30 4XY -0.00028 -0.00009 0.00123 0.00000 0.00000 31 4XZ 0.00000 0.00000 0.00000 0.00041 0.00013 32 4YZ 0.00000 0.00000 0.00000 -0.00013 -0.00075 33 4 H 1S -0.00020 0.00083 0.00775 0.00000 0.00000 34 2S -0.00317 0.00076 0.00603 0.00000 0.00000 35 5 O 1S -0.00128 -0.00031 0.00046 0.00000 0.00000 36 2S 0.00202 0.00072 -0.00069 0.00000 0.00000 37 2PX 0.00427 -0.00007 -0.01023 0.00000 0.00000 38 2PY -0.00631 -0.00028 0.00534 0.00000 0.00000 39 2PZ 0.00000 0.00000 0.00000 -0.00623 -0.00052 40 3S 0.00339 0.00136 -0.00131 0.00000 0.00000 41 3PX 0.00239 -0.00002 -0.00589 0.00000 0.00000 42 3PY -0.00475 -0.00036 0.00351 0.00000 0.00000 43 3PZ 0.00000 0.00000 0.00000 -0.00497 -0.00233 44 4XX 0.00020 -0.00002 0.00042 0.00000 0.00000 45 4YY 0.00009 -0.00007 -0.00053 0.00000 0.00000 46 4ZZ -0.00027 0.00007 0.00023 0.00000 0.00000 47 4XY -0.00051 0.00019 0.00052 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 -0.00003 0.00045 49 4YZ 0.00000 0.00000 0.00000 0.00020 -0.00023 50 6 O 1S 0.00203 0.00227 -0.00692 0.00000 0.00000 51 2S -0.00460 -0.00461 0.01579 0.00001 0.00000 52 2PX -0.00924 -0.01222 0.01898 0.00001 0.00000 53 2PY -0.01703 -0.00439 -0.01406 0.00001 0.00000 54 2PZ 0.00000 -0.00001 0.00001 -0.03206 -0.01874 55 3S -0.00162 -0.00300 0.02234 0.00001 0.00000 56 3PX -0.00555 -0.00622 0.00895 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 C 1S 0.00099 -0.00061 0.00235 0.00000 0.00000 66 2S -0.00234 0.00095 -0.00546 0.00000 0.00000 67 2PX -0.00431 0.00041 -0.00841 0.00000 0.00000 68 2PY 0.00342 -0.00154 0.01182 0.00000 0.00000 69 2PZ 0.00000 0.00000 0.00000 0.00005 0.00059 70 3S -0.00134 0.00133 -0.00581 0.00000 0.00000 71 3PX -0.00149 0.00067 -0.00355 0.00000 0.00000 72 3PY -0.00106 -0.00095 0.00567 0.00000 0.00000 73 3PZ 0.00000 0.00000 0.00000 -0.00324 -0.00188 74 4XX -0.00032 -0.00045 -0.00012 0.00000 0.00000 75 4YY 0.00009 0.00034 0.00000 0.00000 0.00000 76 4ZZ 0.00019 -0.00004 0.00040 0.00000 0.00000 77 4XY 0.00086 0.00010 0.00038 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 -0.00121 -0.00056 79 4YZ 0.00000 0.00000 0.00000 0.00080 0.00056 80 8 H 1S 0.00039 -0.00023 0.00093 -0.00318 -0.00219 81 2S 0.00059 -0.00043 0.00198 -0.00686 -0.00469 82 9 H 1S 0.00039 -0.00022 0.00092 0.00318 0.00219 83 2S 0.00059 -0.00043 0.00198 0.00687 0.00469 16 17 18 19 20 16 2 H 1S 0.21350 17 2S 0.14951 0.11904 18 3 C 1S 0.01722 0.01903 2.05160 19 2S -0.03805 -0.03982 -0.06541 0.33366 20 2PX -0.00460 -0.02300 -0.01823 0.03014 0.34320 21 2PY 0.04674 0.07949 0.00922 -0.01672 0.04571 22 2PZ 0.00000 0.00000 0.00000 -0.00001 -0.00001 23 3S -0.05943 -0.05457 -0.14245 0.24437 0.07550 24 3PX -0.00609 -0.00553 -0.02341 0.04643 0.08175 25 3PY 0.01983 0.02220 0.00301 0.00067 0.01634 26 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 27 4XX 0.00412 0.00734 -0.01794 -0.00068 -0.01494 28 4YY -0.00020 -0.00316 -0.01933 0.00147 0.01025 29 4ZZ 0.00083 0.00076 -0.01087 -0.01801 0.00301 30 4XY -0.00775 -0.00603 -0.00388 0.00792 0.02068 31 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 33 4 H 1S -0.00660 0.00063 -0.06804 0.13472 0.18525 34 2S 0.00063 0.00742 -0.01815 0.04269 0.14341 35 5 O 1S -0.00362 -0.00272 0.00626 -0.00688 0.03615 36 2S 0.01148 0.01115 -0.00901 0.00847 -0.08373 37 2PX 0.03021 0.05152 -0.06658 0.14034 -0.30576 38 2PY -0.02500 -0.05939 0.02667 -0.05786 0.12394 39 2PZ 0.00001 0.00000 -0.00001 0.00003 -0.00007 40 3S 0.01335 0.00207 -0.00073 -0.01556 -0.06844 41 3PX 0.01928 0.03118 -0.03499 0.07081 -0.16322 42 3PY -0.01788 -0.03979 0.02257 -0.04506 0.08706 43 3PZ 0.00001 0.00000 -0.00001 0.00003 -0.00004 44 4XX -0.00098 -0.00082 -0.00576 0.00962 -0.00053 45 4YY 0.00118 0.00344 -0.00053 0.00115 -0.00681 46 4ZZ 0.00043 0.00006 0.00347 -0.00494 0.00453 47 4XY 0.00134 0.00026 0.00601 -0.01133 0.01674 48 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00001 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 50 6 O 1S 0.01485 0.01829 -0.00189 0.00439 -0.00994 51 2S -0.03175 -0.03843 0.00789 -0.01541 0.02189 52 2PX -0.04024 -0.06454 0.00761 -0.01738 -0.01682 53 2PY 0.01992 0.02516 0.02384 -0.05837 0.02844 54 2PZ -0.00001 -0.00001 0.00000 0.00000 0.00003 55 3S -0.07190 -0.07531 -0.00275 -0.00112 0.06594 56 3PX -0.02081 -0.03179 0.00532 -0.01028 -0.00696 57 3PY 0.01215 0.01258 0.01461 -0.03915 0.02546 58 3PZ -0.00001 -0.00001 0.00000 0.00001 0.00003 59 4XX 0.00658 0.00289 0.00078 -0.00054 -0.00238 60 4YY 0.00037 0.00189 0.00136 -0.00257 -0.00054 61 4ZZ 0.00105 0.00181 0.00107 -0.00121 -0.00092 62 4XY -0.00475 -0.00598 -0.00137 0.00312 -0.00186 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 C 1S -0.00796 -0.00840 -0.00335 0.00693 -0.00844 66 2S 0.02156 0.02555 0.00808 -0.01999 0.02063 67 2PX 0.02967 0.04924 0.01516 -0.03650 0.03584 68 2PY -0.02999 -0.03155 0.00240 -0.00488 0.04933 69 2PZ -0.00001 -0.00002 0.00000 0.00000 0.00000 70 3S 0.03217 0.03194 0.01117 -0.01417 0.03348 71 3PX 0.01671 0.02357 0.01096 -0.01846 0.02319 72 3PY -0.02385 -0.02401 0.00163 -0.00508 0.04528 73 3PZ -0.00001 -0.00001 0.00000 0.00001 -0.00001 74 4XX -0.00181 -0.00064 -0.00151 0.00384 -0.01231 75 4YY 0.00067 0.00085 0.00233 -0.00507 0.01137 76 4ZZ -0.00069 -0.00180 -0.00108 0.00231 -0.00337 77 4XY 0.00046 0.00077 -0.00084 0.00188 -0.00374 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 -0.00414 -0.00846 -0.00407 0.00941 -0.01754 81 2S -0.00980 -0.01307 -0.00421 0.01022 -0.02233 82 9 H 1S -0.00413 -0.00845 -0.00406 0.00938 -0.01750 83 2S -0.00978 -0.01305 -0.00419 0.01018 -0.02227 21 22 23 24 25 21 2PY 0.43228 22 2PZ 0.00002 0.39661 23 3S -0.00023 0.00004 0.22209 24 3PX 0.01511 -0.00006 0.04494 0.03434 25 3PY 0.10156 -0.00004 -0.00729 0.00169 0.03244 26 3PZ -0.00001 0.26481 0.00003 -0.00005 -0.00003 27 4XX 0.02060 0.00000 -0.00318 -0.00093 0.00365 28 4YY -0.00860 0.00000 0.00282 0.00079 -0.00060 29 4ZZ -0.00142 0.00000 -0.01095 -0.00144 -0.00083 30 4XY 0.00395 0.00000 0.01101 0.00547 -0.00063 31 4XZ 0.00001 -0.00109 0.00000 0.00000 0.00000 32 4YZ 0.00000 -0.01494 0.00000 0.00000 0.00000 33 4 H 1S 0.18488 0.00005 0.13010 0.06115 0.04482 34 2S 0.15499 0.00005 0.05378 0.03810 0.03591 35 5 O 1S -0.00988 0.00001 0.02879 -0.00759 -0.01343 36 2S 0.03400 -0.00001 -0.07824 0.02237 0.02920 37 2PX 0.13844 -0.00003 0.07015 -0.07135 0.03790 38 2PY -0.04334 0.00003 -0.05002 -0.01594 0.04480 39 2PZ 0.00001 0.05845 0.00002 -0.00002 0.00003 40 3S -0.03389 -0.00007 -0.10505 0.02689 0.02196 41 3PX 0.07398 -0.00001 0.03515 -0.03707 0.01806 42 3PY -0.03094 0.00005 -0.03980 -0.00951 0.02847 43 3PZ 0.00001 0.00439 0.00001 -0.00001 0.00003 44 4XX 0.00938 0.00000 0.00774 0.00072 0.00294 45 4YY 0.00070 0.00000 0.00066 0.00022 -0.00288 46 4ZZ 0.00299 0.00001 -0.00130 -0.00078 0.00071 47 4XY 0.00400 0.00000 -0.00677 0.00321 0.00145 48 4XZ 0.00000 0.01096 0.00000 0.00000 0.00000 49 4YZ 0.00000 -0.00709 0.00000 0.00000 0.00000 50 6 O 1S -0.00244 0.00000 -0.02146 -0.00028 0.00868 51 2S 0.01975 0.00001 0.04432 -0.00423 -0.01671 52 2PX 0.05822 0.00000 -0.00912 -0.03238 0.01403 53 2PY 0.05201 0.00005 -0.12148 -0.04195 0.05601 54 2PZ 0.00002 -0.16146 -0.00003 0.00005 0.00006 55 3S -0.02843 -0.00001 0.08049 0.01687 -0.03658 56 3PX 0.03674 0.00001 -0.00724 -0.01941 0.01070 57 3PY 0.03250 0.00003 -0.07870 -0.02641 0.03703 58 3PZ 0.00002 -0.15000 -0.00002 0.00005 0.00004 59 4XX 0.00200 0.00000 -0.00017 -0.00169 0.00089 60 4YY 0.00242 0.00000 -0.00726 -0.00218 0.00266 61 4ZZ 0.00444 0.00000 -0.00099 0.00052 0.00101 62 4XY -0.00727 0.00000 0.00107 -0.00207 -0.00112 63 4XZ 0.00000 0.00713 0.00000 0.00000 0.00000 64 4YZ 0.00000 -0.00188 0.00000 0.00000 0.00000 65 7 C 1S -0.00849 0.00000 0.00798 -0.00477 -0.00532 66 2S 0.02910 -0.00002 -0.01715 0.00504 0.00998 67 2PX 0.02130 0.00001 -0.06433 0.02197 -0.00617 68 2PY -0.01998 0.00002 0.01713 0.04015 -0.03058 69 2PZ -0.00001 -0.01955 0.00001 0.00000 -0.00001 70 3S 0.04305 -0.00001 -0.00422 0.00243 0.01396 71 3PX 0.01786 0.00006 -0.02424 0.00862 -0.00003 72 3PY -0.00145 0.00001 0.00675 0.01218 -0.00441 73 3PZ -0.00002 -0.02504 0.00000 0.00000 0.00000 74 4XX 0.00204 0.00000 0.00010 -0.00350 0.00028 75 4YY -0.00509 0.00000 -0.00420 0.00487 -0.00181 76 4ZZ 0.00222 0.00001 0.00396 -0.00211 0.00123 77 4XY -0.00173 0.00000 0.00101 0.00381 -0.00305 78 4XZ 0.00000 -0.00035 0.00001 0.00000 0.00000 79 4YZ 0.00000 0.00679 0.00000 0.00000 0.00000 80 8 H 1S 0.00645 -0.00534 0.01677 -0.00972 0.00628 81 2S -0.00119 -0.03144 0.01456 -0.00935 0.00264 82 9 H 1S 0.00644 0.00534 0.01674 -0.00972 0.00625 83 2S -0.00119 0.03152 0.01453 -0.00936 0.00260 26 27 28 29 30 26 3PZ 0.17977 27 4XX 0.00000 0.00269 28 4YY 0.00000 -0.00120 0.00111 29 4ZZ 0.00000 -0.00025 0.00023 0.00119 30 4XY 0.00000 -0.00057 0.00035 -0.00011 0.00272 31 4XZ 0.00045 0.00000 0.00000 0.00000 0.00000 32 4YZ -0.01021 0.00000 0.00000 0.00000 0.00000 33 4 H 1S 0.00001 0.00213 0.00173 -0.00585 0.01630 34 2S 0.00002 0.00204 0.00089 -0.00145 0.01328 35 5 O 1S 0.00000 -0.00614 0.00203 0.00227 0.00693 36 2S 0.00001 0.01482 -0.00459 -0.00461 -0.01579 37 2PX 0.00001 0.01794 -0.00923 -0.01221 -0.01899 38 2PY 0.00002 -0.02289 0.01704 0.00440 -0.01405 39 2PZ 0.01408 0.00001 0.00000 -0.00001 -0.00001 40 3S -0.00003 0.00994 -0.00161 -0.00300 -0.02234 41 3PX 0.00001 0.01014 -0.00554 -0.00622 -0.00896 42 3PY 0.00003 -0.01499 0.01116 0.00326 -0.00804 43 3PZ -0.01491 0.00001 0.00000 -0.00001 -0.00001 44 4XX 0.00000 0.00033 -0.00001 -0.00056 -0.00011 45 4YY 0.00000 0.00126 -0.00094 -0.00015 0.00110 46 4ZZ 0.00000 -0.00049 0.00022 0.00036 0.00018 47 4XY 0.00000 -0.00056 0.00037 0.00077 0.00068 48 4XZ 0.00684 0.00000 0.00000 0.00000 0.00000 49 4YZ -0.00371 0.00000 0.00000 0.00000 0.00000 50 6 O 1S 0.00000 0.00006 -0.00128 -0.00031 -0.00046 51 2S 0.00000 0.00025 0.00201 0.00072 0.00069 52 2PX -0.00001 -0.00107 0.00427 -0.00007 0.01023 53 2PY 0.00003 -0.00121 0.00630 0.00028 0.00534 54 2PZ -0.15095 0.00000 0.00000 0.00000 0.00000 55 3S -0.00001 -0.00376 0.00339 0.00136 0.00131 56 3PX 0.00000 -0.00072 0.00239 -0.00002 0.00589 57 3PY 0.00002 -0.00159 0.00475 0.00036 0.00351 58 3PZ -0.13077 0.00000 0.00000 0.00000 0.00000 59 4XX 0.00000 -0.00009 0.00020 -0.00002 -0.00042 60 4YY 0.00000 0.00028 0.00009 -0.00007 0.00053 61 4ZZ 0.00000 0.00026 -0.00027 0.00007 -0.00023 62 4XY 0.00000 -0.00058 0.00051 -0.00019 0.00052 63 4XZ 0.00397 0.00000 0.00000 0.00000 0.00000 64 4YZ -0.00302 0.00000 0.00000 0.00000 0.00000 65 7 C 1S 0.00000 -0.00102 0.00099 -0.00061 -0.00235 66 2S -0.00002 0.00323 -0.00234 0.00095 0.00546 67 2PX 0.00000 0.01003 -0.00432 0.00041 0.00841 68 2PY 0.00001 0.00301 -0.00342 0.00154 0.01181 69 2PZ -0.01311 0.00000 0.00000 0.00000 0.00000 70 3S -0.00001 0.00043 -0.00135 0.00133 0.00581 71 3PX 0.00003 0.00301 -0.00149 0.00067 0.00355 72 3PY 0.00001 -0.00167 0.00106 0.00095 0.00567 73 3PZ -0.02233 0.00000 0.00000 0.00000 0.00000 74 4XX 0.00000 0.00078 -0.00032 -0.00045 0.00012 75 4YY 0.00000 -0.00008 0.00009 0.00034 0.00000 76 4ZZ 0.00001 -0.00049 0.00019 -0.00004 -0.00040 77 4XY 0.00000 0.00103 -0.00086 -0.00010 0.00038 78 4XZ -0.00240 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00510 0.00000 0.00000 0.00000 0.00000 80 8 H 1S -0.00900 -0.00166 0.00039 -0.00023 -0.00092 81 2S -0.03269 -0.00151 0.00059 -0.00043 -0.00198 82 9 H 1S 0.00901 -0.00166 0.00039 -0.00022 -0.00092 83 2S 0.03276 -0.00151 0.00059 -0.00043 -0.00198 31 32 33 34 35 31 4XZ 0.00126 32 4YZ -0.00073 0.00117 33 4 H 1S 0.00000 0.00000 0.21350 34 2S 0.00000 0.00000 0.14950 0.11903 35 5 O 1S 0.00000 0.00000 0.01485 0.01829 2.07541 36 2S 0.00000 0.00000 -0.03175 -0.03843 -0.17825 37 2PX 0.00001 0.00000 -0.04024 -0.06455 0.01299 38 2PY -0.00001 0.00000 -0.01991 -0.02514 -0.04039 39 2PZ -0.03206 0.01875 -0.00002 -0.00005 0.00001 40 3S 0.00000 0.00000 -0.07190 -0.07530 -0.24137 41 3PX 0.00000 0.00000 -0.02081 -0.03179 0.01161 42 3PY 0.00000 0.00000 -0.01215 -0.01257 -0.02655 43 3PZ -0.02310 0.01512 -0.00002 -0.00004 0.00001 44 4XX 0.00000 0.00000 0.00659 0.00289 -0.01796 45 4YY 0.00000 0.00000 0.00037 0.00189 -0.01291 46 4ZZ 0.00000 0.00000 0.00105 0.00181 -0.01143 47 4XY 0.00000 0.00000 0.00475 0.00598 -0.00209 48 4XZ -0.00048 -0.00013 0.00000 0.00000 0.00000 49 4YZ 0.00126 -0.00051 0.00000 0.00000 0.00000 50 6 O 1S 0.00000 0.00000 -0.00362 -0.00272 0.00098 51 2S 0.00000 0.00000 0.01148 0.01115 -0.00207 52 2PX 0.00000 0.00000 0.03021 0.05153 0.00985 53 2PY 0.00000 0.00000 0.02499 0.05937 0.01025 54 2PZ -0.00623 0.00052 0.00001 -0.00001 0.00000 55 3S 0.00000 0.00000 0.01334 0.00207 -0.01252 56 3PX 0.00000 0.00000 0.01929 0.03119 0.01170 57 3PY 0.00000 0.00000 0.01787 0.03978 0.00431 58 3PZ -0.00497 0.00233 0.00001 -0.00001 0.00000 59 4XX 0.00000 0.00000 -0.00098 -0.00082 0.00018 60 4YY 0.00000 0.00000 0.00118 0.00344 0.00035 61 4ZZ 0.00000 0.00000 0.00043 0.00006 -0.00023 62 4XY 0.00000 0.00000 -0.00134 -0.00026 0.00119 63 4XZ -0.00003 -0.00045 0.00000 0.00000 0.00000 64 4YZ -0.00020 -0.00023 0.00000 0.00000 0.00000 65 7 C 1S 0.00000 0.00000 -0.00796 -0.00840 0.00338 66 2S 0.00000 0.00000 0.02156 0.02555 -0.00166 67 2PX 0.00000 0.00000 0.02968 0.04924 -0.02125 68 2PY 0.00000 0.00000 0.02999 0.03154 -0.02732 69 2PZ 0.00005 -0.00059 -0.00001 -0.00001 0.00001 70 3S 0.00000 0.00000 0.03217 0.03194 0.02934 71 3PX 0.00000 0.00000 0.01672 0.02358 0.00297 72 3PY 0.00000 0.00000 0.02384 0.02401 -0.00264 73 3PZ -0.00324 0.00188 -0.00001 -0.00001 0.00000 74 4XX 0.00000 0.00000 -0.00181 -0.00064 0.00105 75 4YY 0.00000 0.00000 0.00067 0.00085 -0.00621 76 4ZZ 0.00000 0.00000 -0.00069 -0.00180 0.00360 77 4XY 0.00000 0.00000 -0.00045 -0.00077 -0.00584 78 4XZ -0.00121 0.00056 0.00000 -0.00001 0.00000 79 4YZ -0.00080 0.00056 0.00000 0.00000 0.00000 80 8 H 1S -0.00318 0.00219 -0.00414 -0.00847 0.00968 81 2S -0.00686 0.00469 -0.00980 -0.01308 0.00419 82 9 H 1S 0.00318 -0.00219 -0.00413 -0.00844 0.00968 83 2S 0.00687 -0.00470 -0.00978 -0.01303 0.00417 36 37 38 39 40 36 2S 0.50624 37 2PX -0.02491 0.53784 38 2PY 0.07795 -0.04221 0.65998 39 2PZ -0.00002 -0.00001 0.00005 0.83129 40 3S 0.58637 -0.07351 0.21060 -0.00008 0.72531 41 3PX -0.02272 0.27717 -0.05499 -0.00001 -0.05694 42 3PY 0.05216 -0.04635 0.42008 0.00004 0.13589 43 3PZ -0.00002 -0.00001 0.00004 0.59635 -0.00005 44 4XX 0.00325 0.01121 0.00513 0.00000 0.00227 45 4YY -0.00769 -0.00063 -0.04129 0.00000 -0.01660 46 4ZZ -0.01063 -0.00155 0.00691 0.00001 -0.01074 47 4XY 0.00463 -0.02487 0.00831 0.00000 0.00678 48 4XZ 0.00000 0.00001 0.00000 0.01275 0.00000 49 4YZ 0.00000 0.00000 0.00001 -0.03290 0.00000 50 6 O 1S -0.00207 0.00985 -0.01025 -0.00001 -0.01252 51 2S 0.00567 -0.01684 0.02611 0.00002 0.02576 52 2PX -0.01685 -0.01270 0.00485 -0.00002 -0.08024 53 2PY -0.02611 -0.00482 0.13509 0.00001 -0.05997 54 2PZ 0.00001 -0.00003 0.00000 0.05012 0.00005 55 3S 0.02576 -0.08022 0.05999 0.00007 0.07936 56 3PX -0.02379 -0.00097 0.00490 -0.00004 -0.06239 57 3PY -0.01146 -0.01163 0.10482 0.00002 -0.03021 58 3PZ 0.00001 -0.00003 0.00000 0.04794 0.00004 59 4XX -0.00027 0.00480 0.00477 0.00000 -0.00070 60 4YY -0.00114 -0.00067 -0.00225 0.00000 -0.00513 61 4ZZ 0.00091 0.00252 -0.00071 0.00000 0.00091 62 4XY -0.00278 -0.00039 0.00397 0.00000 -0.00429 63 4XZ 0.00000 0.00000 0.00000 -0.00085 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00104 0.00000 65 7 C 1S -0.00591 0.03517 0.05911 -0.00001 0.01993 66 2S 0.00170 -0.07165 -0.13029 0.00003 -0.05221 67 2PX 0.05099 -0.10954 -0.20157 0.00003 0.04084 68 2PY 0.06526 -0.18506 -0.22068 0.00007 0.03672 69 2PZ -0.00002 0.00004 0.00008 0.00093 -0.00001 70 3S -0.07507 -0.03757 -0.09588 0.00000 -0.13231 71 3PX -0.00726 -0.03801 -0.06805 -0.00001 -0.01286 72 3PY 0.00254 -0.07735 -0.02016 0.00005 -0.00497 73 3PZ 0.00000 0.00001 0.00002 0.07507 0.00000 74 4XX -0.00161 0.01368 -0.01218 0.00001 -0.00704 75 4YY 0.01489 -0.02059 0.00355 0.00001 0.02316 76 4ZZ -0.00790 0.01075 0.01002 -0.00003 -0.00948 77 4XY 0.01393 -0.00950 -0.02878 0.00001 0.01170 78 4XZ 0.00000 0.00000 0.00001 0.02767 -0.00001 79 4YZ -0.00001 0.00001 0.00001 0.02411 -0.00001 80 8 H 1S -0.02277 0.02970 0.01463 0.07194 -0.04353 81 2S -0.00999 0.03764 0.03412 0.15653 -0.01538 82 9 H 1S -0.02276 0.02968 0.01464 -0.07199 -0.04350 83 2S -0.00997 0.03762 0.03414 -0.15666 -0.01534 41 42 43 44 45 41 3PX 0.14535 42 3PY -0.04469 0.26883 43 3PZ -0.00001 0.00003 0.43289 44 4XX 0.00555 0.00270 0.00000 0.00096 45 4YY 0.00188 -0.02586 0.00000 -0.00040 0.00297 46 4ZZ -0.00097 0.00438 0.00001 0.00010 -0.00028 47 4XY -0.01296 0.00625 0.00000 -0.00028 -0.00033 48 4XZ 0.00000 0.00000 0.00857 0.00000 0.00000 49 4YZ 0.00000 0.00000 -0.02271 0.00000 0.00000 50 6 O 1S 0.01170 -0.00431 -0.00001 0.00018 0.00035 51 2S -0.02379 0.01146 0.00002 -0.00027 -0.00114 52 2PX -0.00097 0.01166 -0.00003 0.00480 -0.00067 53 2PY -0.00488 0.10482 0.00001 -0.00477 0.00225 54 2PZ -0.00005 -0.00002 0.04794 0.00000 0.00000 55 3S -0.06239 0.03023 0.00006 -0.00070 -0.00513 56 3PX 0.00299 0.00825 -0.00004 0.00246 0.00011 57 3PY -0.00824 0.07911 0.00002 -0.00276 0.00015 58 3PZ -0.00004 -0.00001 0.04789 0.00000 0.00000 59 4XX 0.00246 0.00276 0.00000 0.00035 -0.00042 60 4YY 0.00011 -0.00015 0.00000 -0.00042 0.00088 61 4ZZ 0.00157 -0.00069 0.00000 0.00014 -0.00015 62 4XY -0.00026 0.00308 0.00000 0.00002 -0.00017 63 4XZ 0.00000 0.00000 -0.00097 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00034 0.00000 0.00000 65 7 C 1S 0.01030 0.03533 -0.00001 -0.00057 -0.00725 66 2S -0.02242 -0.07568 0.00002 0.00020 0.01336 67 2PX -0.05453 -0.11877 0.00001 -0.01066 0.01607 68 2PY -0.08177 -0.13501 0.00004 -0.00125 0.01102 69 2PZ 0.00002 0.00005 -0.02377 0.00000 -0.00001 70 3S -0.00480 -0.05627 -0.00001 0.00116 0.00978 71 3PX -0.01849 -0.04019 -0.00002 -0.00394 0.00521 72 3PY -0.03807 -0.00945 0.00003 -0.00029 0.00123 73 3PZ 0.00000 0.00002 0.04758 0.00000 0.00000 74 4XX 0.00770 -0.00760 0.00001 0.00008 0.00093 75 4YY -0.01192 0.00256 0.00001 -0.00079 -0.00026 76 4ZZ 0.00576 0.00576 -0.00002 0.00073 -0.00083 77 4XY -0.00321 -0.01825 0.00001 -0.00003 0.00135 78 4XZ 0.00000 0.00000 0.02146 0.00000 0.00000 79 4YZ 0.00000 0.00001 0.01693 0.00000 0.00000 80 8 H 1S 0.02026 0.00849 0.06571 0.00390 -0.00025 81 2S 0.02029 0.01982 0.12750 0.00295 -0.00255 82 9 H 1S 0.02026 0.00851 -0.06576 0.00389 -0.00025 83 2S 0.02029 0.01984 -0.12761 0.00295 -0.00255 46 47 48 49 50 46 4ZZ 0.00056 47 4XY 0.00022 0.00166 48 4XZ 0.00000 0.00000 0.00057 49 4YZ 0.00000 0.00000 -0.00051 0.00149 50 6 O 1S -0.00023 -0.00119 0.00000 0.00000 2.07541 51 2S 0.00091 0.00278 0.00000 0.00000 -0.17825 52 2PX 0.00252 0.00039 0.00000 0.00000 0.01300 53 2PY 0.00071 0.00397 0.00000 0.00000 0.04039 54 2PZ 0.00000 0.00000 -0.00085 -0.00104 0.00002 55 3S 0.00091 0.00429 0.00000 0.00000 -0.24137 56 3PX 0.00158 0.00026 0.00000 0.00000 0.01161 57 3PY 0.00068 0.00308 0.00000 0.00000 0.02655 58 3PZ 0.00000 0.00000 -0.00097 -0.00034 0.00001 59 4XX 0.00014 -0.00002 0.00000 0.00000 -0.01796 60 4YY -0.00015 0.00017 0.00000 0.00000 -0.01291 61 4ZZ 0.00005 -0.00004 0.00000 0.00000 -0.01143 62 4XY 0.00004 -0.00037 0.00000 0.00000 0.00209 63 4XZ 0.00000 0.00000 0.00034 0.00004 0.00000 64 4YZ 0.00000 0.00000 -0.00004 -0.00019 0.00000 65 7 C 1S 0.00159 -0.00467 0.00000 0.00000 0.00338 66 2S -0.00246 0.00880 0.00000 0.00000 -0.00166 67 2PX -0.00377 0.00159 0.00000 -0.00001 -0.02125 68 2PY -0.00270 0.00561 0.00000 -0.00001 0.02732 69 2PZ 0.00001 0.00000 -0.00772 -0.00749 0.00001 70 3S 0.00019 0.00630 0.00000 0.00000 0.02934 71 3PX -0.00046 0.00043 0.00000 0.00000 0.00297 72 3PY 0.00020 0.00323 0.00000 0.00000 0.00264 73 3PZ 0.00000 0.00000 -0.00185 -0.00528 0.00000 74 4XX -0.00021 -0.00086 0.00000 0.00000 0.00105 75 4YY -0.00025 0.00082 0.00000 0.00000 -0.00621 76 4ZZ 0.00033 -0.00027 0.00000 0.00000 0.00360 77 4XY -0.00057 0.00008 0.00000 0.00000 0.00584 78 4XZ 0.00000 0.00000 0.00087 -0.00066 0.00000 79 4YZ 0.00000 0.00000 0.00042 -0.00098 0.00000 80 8 H 1S 0.00040 0.00145 0.00472 0.00111 0.00968 81 2S 0.00056 -0.00058 0.00498 -0.00241 0.00418 82 9 H 1S 0.00041 0.00145 -0.00473 -0.00111 0.00968 83 2S 0.00056 -0.00058 -0.00498 0.00242 0.00418 51 52 53 54 55 51 2S 0.50625 52 2PX -0.02493 0.53786 53 2PY -0.07794 0.04223 0.65996 54 2PZ -0.00003 0.00001 -0.00007 0.83129 55 3S 0.58638 -0.07356 -0.21058 -0.00010 0.72531 56 3PX -0.02273 0.27720 0.05502 0.00001 -0.05698 57 3PY -0.05215 0.04638 0.42005 -0.00006 -0.13587 58 3PZ -0.00002 0.00001 -0.00006 0.59635 -0.00006 59 4XX 0.00325 0.01122 -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 0.01276 -0.00001 64 4YZ 0.00000 0.00000 0.00001 0.03290 0.00000 65 7 C 1S -0.00591 0.03516 -0.05911 -0.00002 0.01993 66 2S 0.00169 -0.07161 0.13031 0.00006 -0.05221 67 2PX 0.05097 -0.10945 0.20154 0.00007 0.04083 68 2PY -0.06527 0.18503 -0.22077 -0.00010 -0.03673 69 2PZ -0.00003 0.00007 -0.00011 0.00093 -0.00002 70 3S -0.07508 -0.03755 0.09589 0.00003 -0.13232 71 3PX -0.00726 -0.03798 0.06805 0.00000 -0.01286 72 3PY -0.00253 0.07735 -0.02020 -0.00005 0.00497 73 3PZ 0.00000 0.00002 -0.00004 0.07506 0.00000 74 4XX -0.00161 0.01368 0.01217 0.00001 -0.00704 75 4YY 0.01490 -0.02060 -0.00354 0.00002 0.02316 76 4ZZ -0.00790 0.01075 -0.01002 -0.00003 -0.00948 77 4XY -0.01392 0.00949 -0.02879 -0.00002 -0.01170 78 4XZ -0.00001 0.00001 -0.00002 0.02766 -0.00001 79 4YZ 0.00001 -0.00002 0.00002 -0.02412 0.00001 80 8 H 1S -0.02277 0.02969 -0.01465 0.07194 -0.04352 81 2S -0.00999 0.03764 -0.03416 0.15652 -0.01537 82 9 H 1S -0.02276 0.02967 -0.01463 -0.07199 -0.04351 83 2S -0.00997 0.03761 -0.03413 -0.15667 -0.01535 56 57 58 59 60 56 3PX 0.14538 57 3PY 0.04471 0.26880 58 3PZ 0.00001 -0.00005 0.43289 59 4XX 0.00555 -0.00270 0.00000 0.00096 60 4YY 0.00188 0.02585 -0.00001 -0.00040 0.00297 61 4ZZ -0.00097 -0.00438 0.00001 0.00010 -0.00028 62 4XY 0.01296 0.00625 0.00000 0.00029 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 C 1S 0.01029 -0.03533 -0.00001 -0.00057 -0.00725 66 2S -0.02240 0.07569 0.00003 0.00020 0.01336 67 2PX -0.05448 0.11875 0.00003 -0.01066 0.01607 68 2PY 0.08175 -0.13505 -0.00006 0.00126 -0.01102 69 2PZ 0.00003 -0.00007 -0.02378 0.00000 -0.00001 70 3S -0.00478 0.05627 0.00001 0.00116 0.00978 71 3PX -0.01847 0.04019 -0.00001 -0.00394 0.00521 72 3PY 0.03808 -0.00947 -0.00003 0.00029 -0.00123 73 3PZ 0.00001 -0.00003 0.04758 0.00000 0.00000 74 4XX 0.00770 0.00759 0.00001 0.00008 0.00093 75 4YY -0.01193 -0.00255 0.00002 -0.00079 -0.00025 76 4ZZ 0.00576 -0.00576 -0.00003 0.00074 -0.00083 77 4XY 0.00320 -0.01826 -0.00001 0.00003 -0.00135 78 4XZ 0.00000 -0.00001 0.02146 0.00000 0.00000 79 4YZ -0.00001 0.00001 -0.01693 0.00000 0.00000 80 8 H 1S 0.02026 -0.00851 0.06571 0.00390 -0.00025 81 2S 0.02029 -0.01985 0.12749 0.00295 -0.00255 82 9 H 1S 0.02025 -0.00850 -0.06576 0.00389 -0.00025 83 2S 0.02029 -0.01983 -0.12761 0.00295 -0.00255 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 C 1S 0.00159 0.00467 0.00000 0.00000 2.04964 66 2S -0.00246 -0.00880 0.00000 0.00001 -0.06519 67 2PX -0.00377 -0.00158 0.00000 0.00001 0.02151 68 2PY 0.00270 0.00561 0.00000 -0.00001 0.00000 69 2PZ 0.00001 0.00001 -0.00772 0.00749 -0.00001 70 3S 0.00019 -0.00630 0.00000 0.00001 -0.14886 71 3PX -0.00046 -0.00042 0.00000 0.00000 0.01591 72 3PY -0.00020 0.00323 0.00000 0.00000 0.00000 73 3PZ 0.00000 0.00000 -0.00185 0.00528 -0.00002 74 4XX -0.00021 0.00086 0.00000 0.00000 -0.01723 75 4YY -0.00025 -0.00082 0.00000 0.00000 -0.01311 76 4ZZ 0.00033 0.00027 0.00000 0.00000 -0.01829 77 4XY 0.00057 0.00008 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00087 0.00066 0.00000 79 4YZ 0.00000 0.00000 -0.00042 -0.00098 0.00000 80 8 H 1S 0.00040 -0.00145 0.00472 -0.00111 -0.05985 81 2S 0.00056 0.00057 0.00498 0.00241 -0.01159 82 9 H 1S 0.00041 -0.00145 -0.00473 0.00111 -0.05985 83 2S 0.00056 0.00058 -0.00498 -0.00242 -0.01158 66 67 68 69 70 66 2S 0.34333 67 2PX -0.03671 0.38188 68 2PY 0.00000 -0.00001 0.29192 69 2PZ 0.00001 0.00005 -0.00001 0.47092 70 3S 0.25884 -0.07301 0.00001 0.00006 0.22855 71 3PX -0.03159 0.13598 -0.00001 0.00003 -0.03128 72 3PY 0.00000 -0.00001 0.07079 -0.00001 0.00000 73 3PZ 0.00003 0.00002 -0.00001 0.15935 0.00003 74 4XX -0.00085 0.00484 0.00001 -0.00002 -0.00019 75 4YY -0.01014 0.02271 -0.00001 -0.00001 -0.01287 76 4ZZ 0.00086 -0.02445 0.00000 0.00003 0.00598 77 4XY 0.00000 0.00001 0.02897 0.00000 0.00000 78 4XZ 0.00000 -0.00003 0.00000 -0.02717 0.00000 79 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 80 8 H 1S 0.12376 -0.14169 0.00003 -0.23939 0.11168 81 2S 0.03429 -0.10002 0.00003 -0.20923 0.03604 82 9 H 1S 0.12375 -0.14146 0.00000 0.23952 0.11170 83 2S 0.03427 -0.09984 -0.00001 0.20934 0.03606 71 72 73 74 75 71 3PX 0.05293 72 3PY 0.00000 0.02554 73 3PZ 0.00001 0.00000 0.06686 74 4XX 0.00132 0.00000 -0.00001 0.00146 75 4YY 0.00766 0.00000 0.00000 -0.00083 0.00339 76 4ZZ -0.00814 0.00000 0.00001 0.00009 -0.00176 77 4XY 0.00000 0.00483 0.00000 0.00000 0.00000 78 4XZ -0.00001 0.00000 -0.00454 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S -0.05644 0.00001 -0.06853 -0.00034 -0.01225 81 2S -0.03790 0.00001 -0.04359 -0.00006 -0.00751 82 9 H 1S -0.05633 0.00000 0.06858 -0.00037 -0.01225 83 2S -0.03780 0.00000 0.04360 -0.00009 -0.00752 76 77 78 79 80 76 4ZZ 0.00188 77 4XY 0.00000 0.00354 78 4XZ 0.00000 0.00000 0.00332 79 4YZ 0.00000 0.00000 0.00000 0.00149 80 8 H 1S 0.00918 0.00000 0.01834 0.00000 0.22389 81 2S 0.00643 0.00000 0.02185 0.00000 0.17886 82 9 H 1S 0.00921 0.00000 -0.01833 0.00000 -0.04369 83 2S 0.00647 0.00000 -0.02185 0.00000 -0.08641 81 82 83 81 2S 0.17946 82 9 H 1S -0.08639 0.22389 83 2S -0.12104 0.17890 0.17957 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 0.34318 4 2PY 0.00000 0.00000 0.00000 0.43230 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 H 1S -0.00235 0.03787 0.05138 0.04716 0.00000 17 2S -0.00170 0.02055 0.02807 0.02790 0.00000 18 3 C 1S 0.00000 -0.00094 0.00000 -0.00407 0.00000 19 2S -0.00094 0.01759 0.00000 0.05247 0.00000 20 2PX 0.00000 0.00000 0.00544 0.00000 0.00000 21 2PY -0.00407 0.05247 0.00000 0.10579 0.00000 22 2PZ 0.00000 0.00000 0.00000 0.00000 0.04069 23 3S -0.00049 0.01100 0.00000 0.03640 0.00000 24 3PX 0.00000 0.00000 0.00835 0.00000 0.00000 25 3PY -0.00115 0.01462 0.00000 0.01180 0.00000 26 3PZ 0.00000 0.00000 0.00000 0.00000 0.05414 27 4XX 0.00001 -0.00108 0.00000 -0.00244 0.00000 28 4YY -0.00031 0.00349 0.00000 0.00272 0.00000 29 4ZZ 0.00000 -0.00044 0.00000 -0.00100 0.00000 30 4XY 0.00000 0.00000 0.00185 0.00000 0.00000 31 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 4YZ 0.00000 0.00000 0.00000 0.00000 0.00385 33 4 H 1S 0.00000 -0.00021 -0.00002 -0.00054 0.00000 34 2S 0.00023 -0.00380 -0.00084 -0.00753 0.00000 35 5 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 2S 0.00000 -0.00003 -0.00007 -0.00009 0.00000 37 2PX 0.00000 -0.00004 0.00005 -0.00031 0.00000 38 2PY 0.00000 -0.00020 -0.00015 -0.00034 0.00000 39 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00014 40 3S -0.00001 -0.00005 -0.00229 0.00138 0.00000 41 3PX 0.00003 -0.00069 0.00023 -0.00311 0.00000 42 3PY 0.00013 -0.00371 -0.00215 -0.00298 0.00000 43 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00409 44 4XX 0.00000 0.00000 0.00002 -0.00003 0.00000 45 4YY 0.00000 -0.00004 0.00001 -0.00006 0.00000 46 4ZZ 0.00000 0.00000 0.00000 -0.00002 0.00000 47 4XY 0.00000 0.00005 0.00003 0.00019 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00003 49 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.05222 0.01150 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 0.04233 0.01313 0.00000 57 3PY -0.00091 0.00797 0.01545 -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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 -0.00020 -0.00040 -0.00018 0.00000 67 2PX 0.00000 -0.00071 -0.00127 -0.00026 0.00000 68 2PY 0.00000 -0.00003 -0.00061 -0.00001 0.00000 69 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00009 70 3S 0.00011 -0.00119 -0.00300 -0.00120 0.00000 71 3PX 0.00035 -0.00389 -0.00410 -0.00128 0.00000 72 3PY 0.00002 -0.00033 -0.00325 -0.00005 0.00000 73 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00135 74 4XX 0.00000 0.00007 0.00046 -0.00003 0.00000 75 4YY 0.00000 -0.00002 -0.00010 0.00000 0.00000 76 4ZZ 0.00000 0.00001 0.00002 0.00000 0.00000 77 4XY 0.00000 0.00002 0.00007 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 0.00001 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S -0.00001 0.00016 0.00046 0.00001 0.00021 82 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S -0.00001 0.00016 0.00046 0.00001 0.00021 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 H 1S 0.04966 0.02322 0.01565 0.00000 0.00065 17 2S 0.03818 0.01629 0.01412 0.00000 0.00081 18 3 C 1S -0.00049 0.00000 -0.00115 0.00000 0.00001 19 2S 0.01100 0.00000 0.01462 0.00000 -0.00108 20 2PX 0.00000 0.00835 0.00000 0.00000 0.00000 21 2PY 0.03640 0.00000 0.01180 0.00000 -0.00244 22 2PZ 0.00000 0.00000 0.00000 0.05414 0.00000 23 3S -0.01315 0.00000 0.00567 0.00000 -0.00234 24 3PX 0.00000 0.00279 0.00000 0.00000 0.00000 25 3PY 0.00567 0.00000 0.00037 0.00000 -0.00188 26 3PZ 0.00000 0.00000 0.00000 0.08514 0.00000 27 4XX -0.00234 0.00000 -0.00188 0.00000 0.00006 28 4YY 0.00277 0.00000 0.00088 0.00000 0.00000 29 4ZZ -0.00053 0.00000 -0.00049 0.00000 0.00001 30 4XY 0.00000 0.00039 0.00000 0.00000 0.00000 31 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 4YZ 0.00000 0.00000 0.00000 0.00229 0.00000 33 4 H 1S -0.00376 -0.00038 -0.00322 0.00000 0.00001 34 2S -0.01301 -0.00080 -0.00827 0.00000 0.00050 35 5 O 1S -0.00013 0.00000 -0.00015 0.00000 0.00000 36 2S 0.00209 0.00034 0.00190 0.00000 0.00000 37 2PX -0.00023 0.00060 -0.00085 0.00000 0.00000 38 2PY -0.00424 0.00255 -0.00340 0.00000 0.00000 39 2PZ 0.00000 0.00000 0.00000 -0.00372 0.00000 40 3S 0.01210 -0.00315 0.00957 0.00000 -0.00013 41 3PX -0.00106 0.00070 -0.00274 0.00000 -0.00003 42 3PY -0.01628 0.00677 -0.00791 0.00000 -0.00015 43 3PZ 0.00000 0.00000 0.00000 -0.01913 0.00000 44 4XX -0.00001 0.00014 -0.00015 0.00000 0.00000 45 4YY -0.00064 0.00032 -0.00041 0.00000 0.00000 46 4ZZ -0.00005 -0.00005 -0.00012 0.00000 0.00000 47 4XY 0.00005 0.00006 0.00008 0.00000 -0.00001 48 4XZ 0.00000 0.00000 0.00000 0.00013 0.00000 49 4YZ 0.00000 0.00000 0.00000 -0.00013 0.00000 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 0.00666 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 C 1S 0.00008 0.00015 0.00005 0.00000 0.00000 66 2S -0.00144 -0.00106 -0.00065 0.00000 0.00006 67 2PX -0.00576 -0.00389 0.00044 0.00000 0.00037 68 2PY 0.00048 -0.00288 -0.00097 0.00000 0.00004 69 2PZ 0.00000 0.00000 0.00000 -0.00071 0.00000 70 3S -0.00093 -0.00089 -0.00159 0.00000 0.00004 71 3PX -0.00888 -0.00334 0.00001 0.00000 0.00066 72 3PY 0.00077 -0.00230 -0.00071 0.00000 -0.00015 73 3PZ 0.00000 0.00000 0.00000 -0.00493 0.00000 74 4XX 0.00001 0.00077 -0.00002 0.00000 0.00003 75 4YY -0.00024 -0.00076 0.00005 0.00000 0.00000 76 4ZZ 0.00021 0.00030 -0.00005 0.00000 0.00000 77 4XY 0.00003 -0.00022 -0.00009 0.00000 0.00002 78 4XZ 0.00000 0.00000 0.00000 -0.00013 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00008 0.00000 80 8 H 1S 0.00015 0.00030 -0.00005 0.00009 0.00000 81 2S 0.00105 0.00142 -0.00010 0.00162 -0.00003 82 9 H 1S 0.00015 0.00030 -0.00005 0.00009 0.00000 83 2S 0.00105 0.00142 -0.00010 0.00163 -0.00003 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 H 1S 0.00048 -0.00071 0.00483 0.00000 0.00000 17 2S 0.00035 -0.00052 0.00092 0.00000 0.00000 18 3 C 1S -0.00031 0.00000 0.00000 0.00000 0.00000 19 2S 0.00349 -0.00044 0.00000 0.00000 0.00000 20 2PX 0.00000 0.00000 0.00185 0.00000 0.00000 21 2PY 0.00272 -0.00100 0.00000 0.00000 0.00000 22 2PZ 0.00000 0.00000 0.00000 0.00000 0.00385 23 3S 0.00277 -0.00053 0.00000 0.00000 0.00000 24 3PX 0.00000 0.00000 0.00039 0.00000 0.00000 25 3PY 0.00088 -0.00049 0.00000 0.00000 0.00000 26 3PZ 0.00000 0.00000 0.00000 0.00000 0.00229 27 4XX 0.00000 0.00001 0.00000 0.00000 0.00000 28 4YY -0.00007 -0.00007 0.00000 0.00000 0.00000 29 4ZZ -0.00007 0.00002 0.00000 0.00000 0.00000 30 4XY 0.00000 0.00000 -0.00040 0.00000 0.00000 31 4XZ 0.00000 0.00000 0.00000 0.00003 0.00000 32 4YZ 0.00000 0.00000 0.00000 0.00000 0.00024 33 4 H 1S 0.00000 0.00000 0.00005 0.00000 0.00000 34 2S -0.00035 0.00005 0.00020 0.00000 0.00000 35 5 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 2S 0.00001 0.00000 0.00000 0.00000 0.00000 37 2PX 0.00002 0.00000 0.00004 0.00000 0.00000 38 2PY 0.00003 0.00000 0.00003 0.00000 0.00000 39 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 3S 0.00017 0.00003 0.00005 0.00000 0.00000 41 3PX 0.00023 0.00000 0.00025 0.00000 0.00000 42 3PY 0.00047 0.00002 0.00028 0.00000 0.00000 43 3PZ 0.00000 0.00000 0.00000 0.00011 -0.00007 44 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YY 0.00000 0.00000 0.00001 0.00000 0.00000 46 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 4XY 0.00001 0.00000 0.00001 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00291 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 -0.00032 -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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S -0.00001 0.00000 0.00005 0.00000 0.00000 67 2PX -0.00004 0.00000 0.00016 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 -0.00008 0.00007 0.00016 0.00000 0.00000 71 3PX -0.00023 0.00010 0.00020 0.00000 0.00000 72 3PY 0.00003 0.00004 -0.00017 0.00000 0.00000 73 3PZ 0.00000 0.00000 0.00000 0.00017 -0.00003 74 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 76 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00001 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 0.00001 0.00000 -0.00001 -0.00005 0.00001 82 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00001 0.00000 -0.00001 -0.00005 0.00001 16 17 18 19 20 16 2 H 1S 0.21350 17 2S 0.09842 0.11904 18 3 C 1S 0.00000 0.00023 2.05160 19 2S -0.00021 -0.00380 -0.01433 0.33366 20 2PX -0.00002 -0.00084 0.00000 0.00000 0.34320 21 2PY -0.00054 -0.00753 0.00000 0.00000 0.00000 22 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 3S -0.00376 -0.01301 -0.02625 0.19849 0.00000 24 3PX -0.00038 -0.00079 0.00000 0.00000 0.04658 25 3PY -0.00322 -0.00827 0.00000 0.00000 0.00000 26 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 4XX 0.00001 0.00050 -0.00142 -0.00048 0.00000 28 4YY 0.00000 -0.00035 -0.00153 0.00104 0.00000 29 4ZZ 0.00000 0.00005 -0.00086 -0.01279 0.00000 30 4XY 0.00005 0.00020 0.00000 0.00000 0.00000 31 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 4 H 1S 0.00000 0.00001 -0.00235 0.03787 0.05140 34 2S 0.00001 0.00079 -0.00170 0.02055 0.02808 35 5 O 1S 0.00000 0.00000 0.00000 -0.00006 -0.00074 36 2S 0.00000 0.00003 -0.00002 0.00084 0.01348 37 2PX 0.00000 0.00011 -0.00037 0.01730 0.05220 38 2PY 0.00000 0.00016 -0.00006 0.00271 0.01031 39 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 3S 0.00001 0.00004 -0.00003 -0.00437 0.01816 41 3PX 0.00003 0.00090 -0.00370 0.03298 0.04231 42 3PY 0.00003 0.00140 -0.00091 0.00797 0.01546 43 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XX 0.00000 -0.00001 -0.00021 0.00270 0.00017 45 4YY 0.00000 0.00003 0.00000 0.00013 0.00118 46 4ZZ 0.00000 0.00000 0.00000 -0.00040 -0.00054 47 4XY 0.00000 0.00000 -0.00014 0.00148 0.00313 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 6 O 1S 0.00000 0.00017 0.00000 0.00000 0.00000 51 2S -0.00006 -0.00259 0.00000 -0.00003 -0.00007 52 2PX -0.00015 -0.00357 0.00000 -0.00004 0.00005 53 2PY -0.00001 -0.00016 0.00000 -0.00020 -0.00015 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 3S -0.00268 -0.01452 -0.00001 -0.00004 -0.00229 56 3PX -0.00228 -0.00941 0.00003 -0.00069 0.00023 57 3PY -0.00015 -0.00042 0.00013 -0.00371 -0.00215 58 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XX 0.00012 0.00040 0.00000 0.00000 0.00002 60 4YY 0.00000 0.00014 0.00000 -0.00004 0.00001 61 4ZZ 0.00000 0.00013 0.00000 0.00000 0.00000 62 4XY 0.00002 0.00007 0.00000 0.00005 0.00003 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00020 0.00000 -0.00020 -0.00040 67 2PX 0.00000 0.00052 0.00000 -0.00071 -0.00127 68 2PY 0.00000 0.00016 0.00000 -0.00003 -0.00061 69 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 3S 0.00013 0.00143 0.00011 -0.00119 -0.00300 71 3PX 0.00025 0.00235 0.00035 -0.00389 -0.00410 72 3PY 0.00017 0.00114 0.00002 -0.00033 -0.00325 73 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XX 0.00000 -0.00001 0.00000 0.00007 0.00046 75 4YY 0.00000 0.00000 0.00000 -0.00002 -0.00010 76 4ZZ 0.00000 -0.00001 0.00000 0.00001 0.00002 77 4XY 0.00000 0.00000 0.00000 0.00002 0.00007 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 -0.00015 -0.00001 0.00016 0.00046 82 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 -0.00015 -0.00001 0.00016 0.00046 21 22 23 24 25 21 2PY 0.43228 22 2PZ 0.00000 0.39661 23 3S 0.00000 0.00000 0.22209 24 3PX 0.00000 0.00000 0.00000 0.03434 25 3PY 0.05787 0.00000 0.00000 0.00000 0.03244 26 3PZ 0.00000 0.15088 0.00000 0.00000 0.00000 27 4XX 0.00000 0.00000 -0.00200 0.00000 0.00000 28 4YY 0.00000 0.00000 0.00178 0.00000 0.00000 29 4ZZ 0.00000 0.00000 -0.00690 0.00000 0.00000 30 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 31 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 4 H 1S 0.04713 0.00000 0.04966 0.02323 0.01564 34 2S 0.02789 0.00000 0.03818 0.01629 0.01411 35 5 O 1S -0.00008 0.00000 0.00111 0.00058 -0.00039 36 2S 0.00208 0.00000 -0.01787 -0.00874 0.00434 37 2PX 0.01151 0.00000 0.00868 0.00665 0.00311 38 2PY -0.00072 0.00000 0.00235 -0.00131 0.00411 39 2PZ 0.00000 0.00281 0.00000 0.00000 0.00000 40 3S -0.00342 0.00000 -0.04938 -0.01566 0.00486 41 3PX 0.01314 0.00000 0.01618 0.00420 0.00391 42 3PY -0.00436 0.00000 0.00696 -0.00206 0.01067 43 3PZ 0.00000 0.00091 0.00000 0.00000 0.00000 44 4XX 0.00175 0.00000 0.00253 -0.00027 0.00061 45 4YY 0.00000 0.00000 0.00017 -0.00009 -0.00028 46 4ZZ 0.00014 0.00000 -0.00031 0.00032 0.00011 47 4XY 0.00024 0.00000 0.00038 0.00012 0.00016 48 4XZ 0.00000 0.00168 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00041 0.00000 0.00000 0.00000 50 6 O 1S 0.00000 0.00000 -0.00013 0.00000 -0.00015 51 2S -0.00009 0.00000 0.00209 0.00034 0.00190 52 2PX -0.00031 0.00000 -0.00023 0.00060 -0.00085 53 2PY -0.00034 0.00000 -0.00424 0.00255 -0.00340 54 2PZ 0.00000 -0.00014 0.00000 0.00000 0.00000 55 3S 0.00139 0.00000 0.01210 -0.00314 0.00957 56 3PX -0.00311 0.00000 -0.00107 0.00070 -0.00274 57 3PY -0.00297 0.00000 -0.01627 0.00677 -0.00791 58 3PZ 0.00000 -0.00409 0.00000 0.00000 0.00000 59 4XX -0.00003 0.00000 -0.00001 0.00014 -0.00015 60 4YY -0.00006 0.00000 -0.00064 0.00032 -0.00041 61 4ZZ -0.00002 0.00000 -0.00005 -0.00005 -0.00012 62 4XY 0.00019 0.00000 0.00005 0.00006 0.00008 63 4XZ 0.00000 0.00003 0.00000 0.00000 0.00000 64 4YZ 0.00000 -0.00001 0.00000 0.00000 0.00000 65 7 C 1S 0.00000 0.00000 0.00008 0.00015 0.00005 66 2S -0.00018 0.00000 -0.00144 -0.00106 -0.00065 67 2PX -0.00026 0.00000 -0.00576 -0.00389 0.00044 68 2PY -0.00001 0.00000 0.00048 -0.00288 -0.00097 69 2PZ 0.00000 -0.00009 0.00000 0.00000 0.00000 70 3S -0.00120 0.00000 -0.00093 -0.00089 -0.00159 71 3PX -0.00128 0.00000 -0.00888 -0.00334 0.00001 72 3PY -0.00005 0.00000 0.00077 -0.00230 -0.00072 73 3PZ 0.00000 -0.00135 0.00000 0.00000 0.00000 74 4XX -0.00003 0.00000 0.00001 0.00077 -0.00002 75 4YY 0.00000 0.00000 -0.00024 -0.00076 0.00005 76 4ZZ 0.00000 0.00000 0.00021 0.00030 -0.00005 77 4XY 0.00000 0.00000 0.00003 -0.00022 -0.00009 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00001 0.00000 0.00000 0.00000 80 8 H 1S 0.00000 0.00000 0.00015 0.00030 -0.00005 81 2S 0.00001 0.00021 0.00105 0.00142 -0.00010 82 9 H 1S 0.00000 0.00000 0.00015 0.00030 -0.00005 83 2S 0.00001 0.00021 0.00105 0.00142 -0.00010 26 27 28 29 30 26 3PZ 0.17977 27 4XX 0.00000 0.00269 28 4YY 0.00000 -0.00040 0.00111 29 4ZZ 0.00000 -0.00008 0.00008 0.00119 30 4XY 0.00000 0.00000 0.00000 0.00000 0.00272 31 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 4 H 1S 0.00000 0.00065 0.00048 -0.00071 0.00483 34 2S 0.00000 0.00081 0.00035 -0.00052 0.00092 35 5 O 1S 0.00000 -0.00013 0.00001 0.00000 -0.00010 36 2S 0.00000 0.00290 -0.00023 -0.00012 0.00176 37 2PX 0.00000 0.00395 -0.00073 -0.00046 0.00292 38 2PY 0.00000 0.00280 0.00015 -0.00006 0.00024 39 2PZ 0.00173 0.00000 0.00000 0.00000 0.00000 40 3S 0.00000 0.00315 -0.00031 -0.00052 0.00210 41 3PX 0.00000 0.00385 -0.00206 -0.00207 0.00094 42 3PY 0.00000 0.00344 -0.00062 -0.00041 0.00102 43 3PZ -0.00682 0.00000 0.00000 0.00000 0.00000 44 4XX 0.00000 0.00011 0.00000 -0.00007 0.00003 45 4YY 0.00000 0.00026 -0.00004 -0.00001 0.00002 46 4ZZ 0.00000 -0.00006 0.00001 0.00002 -0.00001 47 4XY 0.00000 0.00014 0.00001 -0.00005 -0.00005 48 4XZ 0.00100 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00021 0.00000 0.00000 0.00000 0.00000 50 6 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S 0.00000 0.00000 0.00001 0.00000 0.00000 52 2PX 0.00000 0.00000 0.00002 0.00000 0.00004 53 2PY 0.00000 0.00000 0.00003 0.00000 0.00003 54 2PZ -0.00372 0.00000 0.00000 0.00000 0.00000 55 3S 0.00000 -0.00013 0.00017 0.00003 0.00005 56 3PX 0.00000 -0.00003 0.00023 0.00000 0.00025 57 3PY 0.00000 -0.00015 0.00047 0.00002 0.00028 58 3PZ -0.01913 0.00000 0.00000 0.00000 0.00000 59 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YY 0.00000 0.00000 0.00000 0.00000 0.00001 61 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 4XY 0.00000 -0.00001 0.00001 0.00000 0.00001 63 4XZ 0.00013 0.00000 0.00000 0.00000 0.00000 64 4YZ -0.00013 0.00000 0.00000 0.00000 0.00000 65 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00006 -0.00001 0.00000 0.00005 67 2PX 0.00000 0.00037 -0.00004 0.00000 0.00016 68 2PY 0.00000 0.00004 0.00000 0.00000 0.00000 69 2PZ -0.00071 0.00000 0.00000 0.00000 0.00000 70 3S 0.00000 0.00004 -0.00008 0.00007 0.00016 71 3PX 0.00000 0.00066 -0.00023 0.00010 0.00020 72 3PY 0.00000 -0.00014 0.00003 0.00004 -0.00017 73 3PZ -0.00493 0.00000 0.00000 0.00000 0.00000 74 4XX 0.00000 0.00003 0.00000 0.00000 0.00000 75 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 76 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 4XY 0.00000 0.00002 0.00000 0.00000 0.00000 78 4XZ -0.00012 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00008 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.00009 0.00000 0.00000 0.00000 0.00000 81 2S 0.00162 -0.00003 0.00001 0.00000 -0.00001 82 9 H 1S 0.00009 0.00000 0.00000 0.00000 0.00000 83 2S 0.00163 -0.00003 0.00001 0.00000 -0.00001 31 32 33 34 35 31 4XZ 0.00126 32 4YZ 0.00000 0.00117 33 4 H 1S 0.00000 0.00000 0.21350 34 2S 0.00000 0.00000 0.09842 0.11903 35 5 O 1S 0.00000 0.00000 0.00000 0.00017 2.07541 36 2S 0.00000 0.00000 -0.00006 -0.00259 -0.04166 37 2PX 0.00000 0.00000 -0.00015 -0.00357 0.00000 38 2PY 0.00000 0.00000 -0.00001 -0.00016 0.00000 39 2PZ 0.00283 0.00063 0.00000 0.00000 0.00000 40 3S 0.00000 0.00000 -0.00268 -0.01452 -0.04038 41 3PX 0.00000 0.00000 -0.00228 -0.00941 0.00000 42 3PY 0.00000 0.00000 -0.00015 -0.00042 0.00000 43 3PZ 0.00449 0.00112 0.00000 0.00000 0.00000 44 4XX 0.00000 0.00000 0.00012 0.00040 -0.00060 45 4YY 0.00000 0.00000 0.00000 0.00014 -0.00043 46 4ZZ 0.00000 0.00000 0.00000 0.00013 -0.00038 47 4XY 0.00000 0.00000 0.00002 0.00007 0.00000 48 4XZ 0.00012 -0.00002 0.00000 0.00000 0.00000 49 4YZ 0.00015 -0.00001 0.00000 0.00000 0.00000 50 6 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S 0.00000 0.00000 0.00000 0.00003 0.00000 52 2PX 0.00000 0.00000 0.00000 0.00011 0.00000 53 2PY 0.00000 0.00000 0.00000 0.00016 0.00000 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 3S 0.00000 0.00000 0.00001 0.00004 -0.00001 56 3PX 0.00000 0.00000 0.00003 0.00090 0.00000 57 3PY 0.00000 0.00000 0.00003 0.00140 0.00002 58 3PZ 0.00011 -0.00007 0.00000 0.00000 0.00000 59 4XX 0.00000 0.00000 0.00000 -0.00001 0.00000 60 4YY 0.00000 0.00000 0.00000 0.00003 0.00000 61 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00000 0.00000 0.00020 -0.00001 67 2PX 0.00000 0.00000 0.00000 0.00052 -0.00022 68 2PY 0.00000 0.00000 0.00000 0.00016 -0.00040 69 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 3S 0.00000 0.00000 0.00013 0.00143 0.00105 71 3PX 0.00000 0.00000 0.00025 0.00235 0.00014 72 3PY 0.00000 0.00000 0.00017 0.00114 -0.00017 73 3PZ 0.00017 -0.00003 0.00000 0.00000 0.00000 74 4XX 0.00000 0.00000 0.00000 -0.00001 0.00001 75 4YY 0.00000 0.00000 0.00000 0.00000 -0.00008 76 4ZZ 0.00000 0.00000 0.00000 -0.00001 0.00000 77 4XY 0.00000 0.00000 0.00000 0.00000 -0.00009 78 4XZ 0.00001 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 -0.00005 0.00001 0.00000 -0.00015 0.00004 82 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S -0.00005 0.00001 0.00000 -0.00015 0.00004 36 37 38 39 40 36 2S 0.50624 37 2PX 0.00000 0.53784 38 2PY 0.00000 0.00000 0.65998 39 2PZ 0.00000 0.00000 0.00000 0.83129 40 3S 0.44778 0.00000 0.00000 0.00000 0.72531 41 3PX 0.00000 0.13901 0.00000 0.00000 0.00000 42 3PY 0.00000 0.00000 0.21068 0.00000 0.00000 43 3PZ 0.00000 0.00000 0.00000 0.29908 0.00000 44 4XX 0.00178 0.00000 0.00000 0.00000 0.00158 45 4YY -0.00420 0.00000 0.00000 0.00000 -0.01161 46 4ZZ -0.00581 0.00000 0.00000 0.00000 -0.00751 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 6 O 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 51 2S 0.00000 0.00000 -0.00001 0.00000 0.00035 52 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 2PY -0.00001 0.00000 -0.00008 0.00000 -0.00108 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 3S 0.00035 0.00000 -0.00108 0.00000 0.00601 56 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 57 3PY -0.00055 0.00000 -0.00603 0.00000 -0.00520 58 3PZ 0.00000 0.00000 0.00000 0.00038 0.00000 59 4XX 0.00000 0.00000 0.00000 0.00000 -0.00001 60 4YY 0.00000 0.00000 0.00001 0.00000 -0.00027 61 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00001 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 C 1S -0.00001 -0.00009 -0.00020 0.00000 0.00079 66 2S 0.00014 0.00492 0.01228 0.00000 -0.01358 67 2PX 0.00455 0.00405 0.02155 0.00000 0.00648 68 2PY 0.00800 0.01978 0.02340 0.00000 0.00801 69 2PZ 0.00000 0.00000 0.00000 0.00004 0.00000 70 3S -0.01611 0.00283 0.00992 0.00000 -0.05944 71 3PX -0.00173 -0.00114 0.00799 0.00000 -0.00465 72 3PY 0.00083 0.00908 0.00093 0.00000 -0.00247 73 3PZ 0.00000 0.00000 0.00000 0.00865 0.00000 74 4XX -0.00013 -0.00040 0.00140 0.00000 -0.00151 75 4YY 0.00198 0.00288 -0.00042 0.00000 0.00611 76 4ZZ -0.00017 -0.00022 -0.00028 0.00000 -0.00151 77 4XY 0.00196 0.00082 0.00461 0.00000 0.00154 78 4XZ 0.00000 0.00000 0.00000 0.00129 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00155 0.00000 80 8 H 1S -0.00005 -0.00009 -0.00003 -0.00013 -0.00176 81 2S -0.00071 -0.00155 -0.00111 -0.00395 -0.00309 82 9 H 1S -0.00005 -0.00009 -0.00003 -0.00013 -0.00176 83 2S -0.00071 -0.00155 -0.00111 -0.00396 -0.00308 41 42 43 44 45 41 3PX 0.14535 42 3PY 0.00000 0.26883 43 3PZ 0.00000 0.00000 0.43289 44 4XX 0.00000 0.00000 0.00000 0.00096 45 4YY 0.00000 0.00000 0.00000 -0.00013 0.00297 46 4ZZ 0.00000 0.00000 0.00000 0.00003 -0.00009 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 6 O 1S 0.00000 0.00002 0.00000 0.00000 0.00000 51 2S 0.00000 -0.00055 0.00000 0.00000 0.00000 52 2PX -0.00001 0.00000 0.00000 0.00000 0.00000 53 2PY 0.00000 -0.00603 0.00000 0.00000 0.00001 54 2PZ 0.00000 0.00000 0.00038 0.00000 0.00000 55 3S 0.00000 -0.00520 0.00000 -0.00001 -0.00027 56 3PX 0.00023 0.00000 0.00000 0.00000 0.00000 57 3PY 0.00000 -0.02492 0.00000 -0.00014 0.00002 58 3PZ 0.00000 0.00000 0.00362 0.00000 0.00000 59 4XX 0.00000 -0.00014 0.00000 0.00000 0.00000 60 4YY 0.00000 0.00002 0.00000 0.00000 0.00003 61 4ZZ 0.00000 0.00003 0.00000 0.00000 0.00000 62 4XY -0.00001 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 0.00001 0.00000 0.00000 65 7 C 1S -0.00063 -0.00298 0.00000 -0.00001 -0.00016 66 2S 0.00628 0.02914 0.00000 0.00003 0.00280 67 2PX -0.00058 0.02962 0.00000 -0.00059 0.00371 68 2PY 0.02039 0.02033 0.00000 -0.00027 0.00201 69 2PZ 0.00000 0.00000 -0.00457 0.00000 0.00000 70 3S 0.00137 0.02209 0.00000 0.00030 0.00285 71 3PX -0.00383 0.01269 0.00000 -0.00070 0.00164 72 3PY 0.01202 -0.00003 0.00000 -0.00011 0.00036 73 3PZ 0.00000 0.00000 0.02080 0.00000 0.00000 74 4XX -0.00102 0.00278 0.00000 0.00000 0.00024 75 4YY 0.00389 -0.00068 0.00000 -0.00021 -0.00005 76 4ZZ -0.00114 -0.00156 0.00000 0.00004 -0.00007 77 4XY 0.00001 0.00196 0.00000 0.00000 0.00033 78 4XZ 0.00000 0.00000 0.00248 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00269 0.00000 0.00000 80 8 H 1S -0.00169 -0.00056 -0.00336 0.00005 0.00000 81 2S -0.00441 -0.00338 -0.01696 0.00033 -0.00025 82 9 H 1S -0.00169 -0.00056 -0.00337 0.00005 0.00000 83 2S -0.00440 -0.00339 -0.01700 0.00033 -0.00025 46 47 48 49 50 46 4ZZ 0.00056 47 4XY 0.00000 0.00166 48 4XZ 0.00000 0.00000 0.00057 49 4YZ 0.00000 0.00000 0.00000 0.00149 50 6 O 1S 0.00000 0.00000 0.00000 0.00000 2.07541 51 2S 0.00000 0.00000 0.00000 0.00000 -0.04166 52 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 3S 0.00001 0.00000 0.00000 0.00000 -0.04038 56 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 57 3PY 0.00003 0.00000 0.00000 0.00000 0.00000 58 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 59 4XX 0.00000 0.00000 0.00000 0.00000 -0.00060 60 4YY 0.00000 0.00000 0.00000 0.00000 -0.00043 61 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00038 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 C 1S 0.00000 -0.00013 0.00000 0.00000 0.00000 66 2S -0.00017 0.00154 0.00000 0.00000 -0.00001 67 2PX -0.00025 0.00014 0.00000 0.00000 -0.00022 68 2PY -0.00025 0.00111 0.00000 0.00000 -0.00040 69 2PZ 0.00000 0.00000 0.00066 0.00088 0.00000 70 3S 0.00004 0.00051 0.00000 0.00000 0.00105 71 3PX -0.00011 -0.00002 0.00000 0.00000 0.00014 72 3PY 0.00007 0.00010 0.00000 0.00000 -0.00017 73 3PZ 0.00000 0.00000 0.00017 0.00065 0.00000 74 4XX -0.00001 -0.00008 0.00000 0.00000 0.00001 75 4YY -0.00002 0.00020 0.00000 0.00000 -0.00008 76 4ZZ 0.00002 -0.00002 0.00000 0.00000 0.00000 77 4XY -0.00005 0.00001 0.00000 0.00000 -0.00009 78 4XZ 0.00000 0.00000 -0.00005 0.00010 0.00000 79 4YZ 0.00000 0.00000 -0.00006 0.00015 0.00000 80 8 H 1S 0.00000 0.00002 0.00005 0.00001 0.00000 81 2S 0.00005 -0.00003 0.00017 -0.00007 0.00004 82 9 H 1S 0.00000 0.00002 0.00005 0.00001 0.00000 83 2S 0.00005 -0.00003 0.00017 -0.00007 0.00004 51 52 53 54 55 51 2S 0.50625 52 2PX 0.00000 0.53786 53 2PY 0.00000 0.00000 0.65996 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 0.13902 0.00000 0.00000 0.00000 57 3PY 0.00000 0.00000 0.21066 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 -0.01160 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 C 1S -0.00001 -0.00009 -0.00020 0.00000 0.00079 66 2S 0.00014 0.00491 0.01229 0.00000 -0.01358 67 2PX 0.00455 0.00404 0.02154 0.00000 0.00648 68 2PY 0.00801 0.01978 0.02342 0.00000 0.00802 69 2PZ 0.00000 0.00000 0.00000 0.00004 0.00000 70 3S -0.01611 0.00283 0.00993 0.00000 -0.05945 71 3PX -0.00173 -0.00114 0.00799 0.00000 -0.00464 72 3PY 0.00083 0.00908 0.00093 0.00000 -0.00247 73 3PZ 0.00000 0.00000 0.00000 0.00865 0.00000 74 4XX -0.00013 -0.00040 0.00140 0.00000 -0.00151 75 4YY 0.00198 0.00288 -0.00042 0.00000 0.00611 76 4ZZ -0.00017 -0.00022 -0.00028 0.00000 -0.00151 77 4XY 0.00196 0.00082 0.00462 0.00000 0.00153 78 4XZ 0.00000 0.00000 0.00000 0.00129 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00155 0.00000 80 8 H 1S -0.00005 -0.00009 -0.00003 -0.00013 -0.00176 81 2S -0.00071 -0.00155 -0.00111 -0.00395 -0.00309 82 9 H 1S -0.00005 -0.00009 -0.00003 -0.00013 -0.00176 83 2S -0.00071 -0.00155 -0.00111 -0.00396 -0.00308 56 57 58 59 60 56 3PX 0.14538 57 3PY 0.00000 0.26880 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 C 1S -0.00063 -0.00298 0.00000 -0.00001 -0.00016 66 2S 0.00628 0.02915 0.00000 0.00003 0.00280 67 2PX -0.00058 0.02961 0.00000 -0.00059 0.00371 68 2PY 0.02038 0.02035 0.00000 -0.00027 0.00201 69 2PZ 0.00000 0.00000 -0.00457 0.00000 0.00000 70 3S 0.00137 0.02209 0.00000 0.00030 0.00285 71 3PX -0.00383 0.01269 0.00000 -0.00070 0.00164 72 3PY 0.01202 -0.00003 0.00000 -0.00011 0.00036 73 3PZ 0.00000 0.00000 0.02080 0.00000 0.00000 74 4XX -0.00102 0.00277 0.00000 0.00000 0.00024 75 4YY 0.00389 -0.00068 0.00000 -0.00021 -0.00005 76 4ZZ -0.00114 -0.00157 0.00000 0.00004 -0.00007 77 4XY 0.00001 0.00196 0.00000 0.00000 0.00033 78 4XZ 0.00000 0.00000 0.00248 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00269 0.00000 0.00000 80 8 H 1S -0.00169 -0.00056 -0.00336 0.00005 0.00000 81 2S -0.00441 -0.00339 -0.01696 0.00033 -0.00025 82 9 H 1S -0.00169 -0.00056 -0.00337 0.00005 0.00000 83 2S -0.00440 -0.00339 -0.01700 0.00033 -0.00025 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 C 1S 0.00000 -0.00013 0.00000 0.00000 2.04964 66 2S -0.00017 0.00154 0.00000 0.00000 -0.01428 67 2PX -0.00025 0.00014 0.00000 0.00000 0.00000 68 2PY -0.00025 0.00111 0.00000 0.00000 0.00000 69 2PZ 0.00000 0.00000 0.00066 0.00088 0.00000 70 3S 0.00004 0.00051 0.00000 0.00000 -0.02743 71 3PX -0.00011 -0.00002 0.00000 0.00000 0.00000 72 3PY 0.00007 0.00010 0.00000 0.00000 0.00000 73 3PZ 0.00000 0.00000 0.00017 0.00065 0.00000 74 4XX -0.00001 -0.00008 0.00000 0.00000 -0.00136 75 4YY -0.00002 0.00020 0.00000 0.00000 -0.00104 76 4ZZ 0.00002 -0.00002 0.00000 0.00000 -0.00145 77 4XY -0.00005 0.00001 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 -0.00005 0.00010 0.00000 79 4YZ 0.00000 0.00000 -0.00006 0.00015 0.00000 80 8 H 1S 0.00000 0.00002 0.00005 0.00001 -0.00188 81 2S 0.00005 -0.00003 0.00017 -0.00007 -0.00106 82 9 H 1S 0.00000 0.00002 0.00005 0.00001 -0.00188 83 2S 0.00005 -0.00003 0.00017 -0.00007 -0.00106 66 67 68 69 70 66 2S 0.34333 67 2PX 0.00000 0.38188 68 2PY 0.00000 0.00000 0.29192 69 2PZ 0.00000 0.00000 0.00000 0.47092 70 3S 0.21025 0.00000 0.00000 0.00000 0.22855 71 3PX 0.00000 0.07747 0.00000 0.00000 0.00000 72 3PY 0.00000 0.00000 0.04034 0.00000 0.00000 73 3PZ 0.00000 0.00000 0.00000 0.09079 0.00000 74 4XX -0.00060 0.00000 0.00000 0.00000 -0.00012 75 4YY -0.00720 0.00000 0.00000 0.00000 -0.00811 76 4ZZ 0.00061 0.00000 0.00000 0.00000 0.00377 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 0.03316 0.02947 0.00000 0.07139 0.04170 81 2S 0.01619 0.01519 0.00000 0.04557 0.02524 82 9 H 1S 0.03316 0.02938 0.00000 0.07147 0.04171 83 2S 0.01617 0.01515 0.00000 0.04563 0.02525 71 72 73 74 75 71 3PX 0.05293 72 3PY 0.00000 0.02554 73 3PZ 0.00000 0.00000 0.06686 74 4XX 0.00000 0.00000 0.00000 0.00146 75 4YY 0.00000 0.00000 0.00000 -0.00028 0.00339 76 4ZZ 0.00000 0.00000 0.00000 0.00003 -0.00059 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 0.01660 0.00000 0.02891 -0.00008 -0.00140 81 2S 0.01266 0.00000 0.02088 -0.00002 -0.00261 82 9 H 1S 0.01655 0.00000 0.02894 -0.00008 -0.00140 83 2S 0.01261 0.00000 0.02090 -0.00003 -0.00262 76 77 78 79 80 76 4ZZ 0.00188 77 4XY 0.00000 0.00354 78 4XZ 0.00000 0.00000 0.00332 79 4YZ 0.00000 0.00000 0.00000 0.00149 80 8 H 1S 0.00312 0.00000 0.00498 0.00000 0.22389 81 2S 0.00259 0.00000 0.00144 0.00000 0.11774 82 9 H 1S 0.00313 0.00000 0.00498 0.00000 -0.00073 83 2S 0.00260 0.00000 0.00144 0.00000 -0.01239 81 82 83 81 2S 0.17946 82 9 H 1S -0.01239 0.22389 83 2S -0.04743 0.11777 0.17957 Gross orbital populations: 1 1 1 C 1S 1.99164 2 2S 0.70734 3 2PX 0.62355 4 2PY 0.77074 5 2PZ 0.64676 6 3S 0.44673 7 3PX 0.11214 8 3PY 0.16162 9 3PZ 0.44323 10 4XX 0.01375 11 4YY 0.00876 12 4ZZ -0.02655 13 4XY 0.02048 14 4XZ 0.00906 15 4YZ 0.00919 16 2 H 1S 0.52711 17 2S 0.30798 18 3 C 1S 1.99164 19 2S 0.70734 20 2PX 0.62358 21 2PY 0.77071 22 2PZ 0.64676 23 3S 0.44673 24 3PX 0.11215 25 3PY 0.16159 26 3PZ 0.44324 27 4XX 0.01375 28 4YY 0.00876 29 4ZZ -0.02655 30 4XY 0.02049 31 4XZ 0.00906 32 4YZ 0.00919 33 4 H 1S 0.52711 34 2S 0.30798 35 5 O 1S 1.99237 36 2S 0.90166 37 2PX 0.81651 38 2PY 0.95716 39 2PZ 1.13825 40 3S 1.00015 41 3PX 0.40188 42 3PY 0.56072 43 3PZ 0.69321 44 4XX 0.01052 45 4YY 0.00015 46 4ZZ -0.01463 47 4XY 0.01100 48 4XZ 0.00467 49 4YZ 0.00377 50 6 O 1S 1.99237 51 2S 0.90166 52 2PX 0.81653 53 2PY 0.95714 54 2PZ 1.13825 55 3S 1.00015 56 3PX 0.40191 57 3PY 0.56069 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 C 1S 1.99192 66 2S 0.71028 67 2PX 0.66454 68 2PY 0.52891 69 2PZ 0.78820 70 3S 0.45775 71 3PX 0.17376 72 3PY 0.09750 73 3PZ 0.30554 74 4XX 0.00400 75 4YY 0.00326 76 4ZZ 0.00679 77 4XY 0.02538 78 4XZ 0.02358 79 4YZ 0.01033 80 8 H 1S 0.54037 81 2S 0.31282 82 9 H 1S 0.54037 83 2S 0.31287 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.815486 0.372818 0.635540 -0.041708 -0.044225 0.249934 2 H 0.372818 0.529377 -0.041710 0.000813 0.002725 -0.034933 3 C 0.635540 -0.041710 4.815482 0.372818 0.249930 -0.044221 4 H -0.041708 0.000813 0.372818 0.529370 -0.034932 0.002725 5 O -0.044225 0.002725 0.249930 -0.034932 8.165632 -0.040067 6 O 0.249934 -0.034933 -0.044221 0.002725 -0.040067 8.165637 7 C -0.059906 0.006327 -0.059907 0.006326 0.263308 0.263299 8 H 0.005253 -0.000162 0.005250 -0.000162 -0.042469 -0.042472 9 H 0.005255 -0.000162 0.005258 -0.000162 -0.042512 -0.042514 7 8 9 1 C -0.059906 0.005253 0.005255 2 H 0.006327 -0.000162 -0.000162 3 C -0.059907 0.005250 0.005258 4 H 0.006326 -0.000162 -0.000162 5 O 0.263308 -0.042469 -0.042512 6 O 0.263299 -0.042472 -0.042514 7 C 4.648232 0.362045 0.362004 8 H 0.362045 0.638841 -0.072937 9 H 0.362004 -0.072937 0.639005 Mulliken charges: 1 1 C 0.061553 2 H 0.164907 3 C 0.061560 4 H 0.164912 5 O -0.477391 6 O -0.477389 7 C 0.208271 8 H 0.146813 9 H 0.146764 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.226460 3 C 0.226472 5 O -0.477391 6 O -0.477389 7 C 0.501848 APT charges: 1 1 C 0.240986 2 H 0.082675 3 C 0.240971 4 H 0.082683 5 O -0.631733 6 O -0.631730 7 C 0.778166 8 H -0.080956 9 H -0.081062 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.323661 3 C 0.323654 5 O -0.631733 6 O -0.631730 7 C 0.616148 Electronic spatial extent (au): = 298.1000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5849 Y= -0.0001 Z= 0.0007 Tot= 0.5849 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.1250 YY= -30.9153 ZZ= -29.4400 XY= -0.0007 XZ= 0.0000 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7017 YY= -3.0885 ZZ= -1.6132 XY= -0.0007 XZ= 0.0000 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.5824 YYY= -0.0021 ZZZ= -0.0014 XYY= 6.3306 XXY= 0.0018 XXZ= -0.0011 XZZ= -3.4843 YZZ= 0.0003 YYZ= 0.0005 XYZ= 0.0016 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -167.5157 YYYY= -155.9858 ZZZZ= -33.6553 XXXY= 0.0029 XXXZ= 0.0079 YYYX= -0.0021 YYYZ= -0.0051 ZZZX= 0.0023 ZZZY= -0.0063 XXYY= -47.2364 XXZZ= -36.6949 YYZZ= -32.2130 XXYZ= 0.0003 YYXZ= 0.0006 ZZXY= 0.0003 N-N= 1.773466995102D+02 E-N=-9.797049850189D+02 KE= 2.647843147945D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176726 29.026823 2 O -19.176723 29.026992 3 O -10.293185 15.888617 4 O -10.234369 15.873613 5 O -10.233459 15.887531 6 O -1.107630 2.295345 7 O -1.013737 2.786319 8 O -0.770242 1.766521 9 O -0.649675 1.924989 10 O -0.614700 1.770104 11 O -0.538742 1.341627 12 O -0.501861 1.253882 13 O -0.451664 1.616608 14 O -0.443384 1.787936 15 O -0.389208 2.026127 16 O -0.357478 2.535427 17 O -0.353812 1.351990 18 O -0.347468 2.236404 19 O -0.191975 1.995302 20 V 0.042418 1.664943 21 V 0.112059 1.840076 22 V 0.118616 1.008536 23 V 0.129509 1.348515 24 V 0.143846 1.909490 25 V 0.165974 1.422650 26 V 0.167022 1.107939 27 V 0.190028 2.555761 28 V 0.327813 1.716720 29 V 0.391416 2.440700 30 V 0.483863 1.792964 31 V 0.518109 1.930684 32 V 0.526158 2.582231 33 V 0.546608 2.673599 34 V 0.585895 1.861125 35 V 0.605870 2.605336 36 V 0.622587 2.152743 37 V 0.670707 2.040761 38 V 0.730506 2.069395 39 V 0.813396 2.641185 40 V 0.813471 2.563493 41 V 0.829084 2.799635 42 V 0.868554 2.450715 43 V 0.899615 2.675319 44 V 0.970041 3.538364 45 V 1.000430 2.407182 46 V 1.032081 2.468155 47 V 1.058353 2.711860 48 V 1.064790 3.192341 49 V 1.137057 2.683765 50 V 1.212427 2.708617 51 V 1.344263 3.220572 52 V 1.389424 2.541246 53 V 1.401976 2.492497 54 V 1.456335 2.705909 55 V 1.511587 2.854720 56 V 1.575879 2.707607 57 V 1.694896 2.857700 58 V 1.704694 2.715776 59 V 1.892676 3.538128 60 V 1.908048 3.769498 61 V 1.935342 3.487331 62 V 1.973117 3.349170 63 V 1.981764 3.725588 64 V 2.041026 3.725966 65 V 2.185630 3.700317 66 V 2.202678 3.900794 67 V 2.212776 3.449365 68 V 2.219679 3.422870 69 V 2.368028 3.618268 70 V 2.426298 3.728128 71 V 2.547946 4.371600 72 V 2.550061 3.799377 73 V 2.673928 4.398909 74 V 2.730928 4.887166 75 V 2.736043 4.359442 76 V 2.857951 4.565457 77 V 2.906008 4.700544 78 V 3.104389 4.803474 79 V 3.928346 10.624490 80 V 4.016964 11.007316 81 V 4.148086 10.351261 82 V 4.294237 10.115814 83 V 4.342261 10.010248 Total kinetic energy from orbitals= 2.647843147945D+02 Exact polarizability: 40.348 0.000 37.588 -0.001 0.002 21.920 Approx polarizability: 51.772 0.003 68.671 0.000 0.003 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 --- -110.4924 -15.5068 -1.5732 -0.0006 0.0004 0.0009 Low frequencies --- 10.5367 514.6195 712.6003 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 5.2547971 3.9425559 23.9952611 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 -- -110.4785 514.6195 712.6003 Red. masses -- 2.7311 4.6902 1.1929 Frc consts -- 0.0196 0.7318 0.3569 IR Inten -- 9.3506 0.0000 55.1219 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 1 0.00 0.00 0.20 0.00 0.00 0.58 0.00 0.00 0.70 3 6 0.00 0.00 0.10 0.00 0.00 -0.34 0.00 0.00 -0.09 4 1 0.00 0.00 0.20 0.00 0.00 -0.58 0.00 0.00 0.70 5 8 0.00 0.00 -0.19 0.00 0.00 0.19 0.00 0.00 0.02 6 8 0.00 0.00 -0.19 0.00 0.00 -0.19 0.00 0.00 0.02 7 6 0.00 0.00 0.19 0.00 0.00 0.00 0.00 0.00 0.02 8 1 -0.40 0.00 0.48 0.00 0.08 0.00 0.02 0.00 0.01 9 1 0.40 0.00 0.48 0.00 -0.08 0.00 -0.02 0.00 0.01 4 5 6 A A A Frequencies -- 726.1039 777.3034 888.3196 Red. masses -- 8.1049 1.2511 9.0505 Frc consts -- 2.5177 0.4454 4.2079 IR Inten -- 3.7430 0.0000 9.2263 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 1 0.18 0.35 0.00 0.00 0.00 0.70 -0.28 0.31 0.00 3 6 -0.17 0.02 0.00 0.00 0.00 0.10 0.22 0.34 0.00 4 1 0.18 -0.35 0.00 0.00 0.00 -0.70 0.28 0.31 0.00 5 8 0.01 0.45 0.00 0.00 0.00 0.01 0.29 -0.16 0.00 6 8 0.01 -0.45 0.00 0.00 0.00 -0.01 -0.29 -0.16 0.00 7 6 0.21 0.00 0.00 0.00 0.00 0.00 0.00 -0.32 0.00 8 1 0.31 0.00 -0.02 0.00 0.01 0.00 0.00 0.05 0.00 9 1 0.31 0.00 0.02 0.00 -0.01 0.00 0.00 0.05 0.00 7 8 9 A A A Frequencies -- 943.5167 1014.5252 1018.8933 Red. masses -- 3.3712 5.5104 5.6539 Frc consts -- 1.7682 3.3416 3.4582 IR Inten -- 105.1305 11.5129 8.7415 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 1 0.35 0.35 0.00 0.49 0.12 0.00 0.29 0.03 0.00 3 6 -0.06 0.04 0.00 -0.35 -0.04 0.00 0.24 0.01 0.00 4 1 -0.35 0.35 0.00 -0.49 0.12 0.00 0.29 -0.03 0.00 5 8 0.01 -0.20 0.00 0.20 0.08 0.00 0.02 0.16 0.00 6 8 -0.01 -0.20 0.00 -0.20 0.08 0.00 0.02 -0.16 0.00 7 6 0.00 0.31 0.00 0.00 -0.20 0.00 -0.49 0.00 0.00 8 1 0.00 0.40 0.00 0.00 0.24 0.00 -0.46 0.00 -0.01 9 1 0.00 0.40 0.00 0.00 0.24 0.00 -0.46 0.00 0.01 10 11 12 A A A Frequencies -- 1130.7464 1153.4006 1204.0914 Red. masses -- 1.7066 1.4907 1.0374 Frc consts -- 1.2856 1.1684 0.8862 IR Inten -- 34.9195 10.8206 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 1 0.36 0.58 0.00 0.00 0.00 0.02 0.00 0.00 0.01 3 6 -0.10 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 4 1 0.36 -0.58 0.00 0.00 0.00 0.02 0.00 0.00 -0.01 5 8 0.09 -0.05 0.00 0.00 0.00 0.06 0.00 0.00 -0.03 6 8 0.09 0.05 0.00 0.00 0.00 0.06 0.00 0.00 0.03 7 6 -0.08 0.00 0.00 0.00 0.00 -0.19 0.00 0.00 0.00 8 1 -0.07 0.00 -0.01 -0.65 0.00 0.25 0.00 0.71 0.00 9 1 -0.07 0.00 0.01 0.65 0.00 0.25 0.00 -0.71 0.00 13 14 15 A A A Frequencies -- 1212.9443 1312.9125 1471.5310 Red. masses -- 2.4575 1.2790 1.3740 Frc consts -- 2.1302 1.2989 1.7530 IR Inten -- 184.7153 2.1024 9.0094 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 1 -0.51 -0.42 0.00 0.41 0.47 0.00 0.12 0.17 0.00 3 6 -0.12 0.01 0.00 0.08 -0.06 0.00 0.06 -0.04 0.00 4 1 -0.51 0.42 0.00 -0.41 0.47 0.00 -0.12 0.17 0.00 5 8 0.18 0.02 0.00 0.02 0.03 0.00 -0.05 0.02 0.00 6 8 0.18 -0.02 0.00 -0.02 0.03 0.00 0.05 0.02 0.00 7 6 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 8 1 -0.08 0.00 -0.02 0.00 -0.31 0.00 0.00 0.66 0.00 9 1 -0.08 0.00 0.02 0.00 -0.31 0.00 0.00 0.67 0.00 16 17 18 A A A Frequencies -- 1580.5000 1710.9753 3015.4026 Red. masses -- 1.1006 5.9098 1.0529 Frc consts -- 1.6199 10.1932 5.6407 IR Inten -- 9.6759 33.6433 103.5495 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 1 -0.01 0.00 0.00 -0.52 -0.04 0.00 0.01 0.00 0.00 3 6 -0.01 0.00 0.00 0.07 -0.46 0.00 0.00 0.00 0.00 4 1 -0.01 0.00 0.00 -0.52 0.04 0.00 0.01 0.00 0.00 5 8 0.01 0.01 0.00 -0.03 0.04 0.00 0.00 0.00 0.00 6 8 0.01 -0.01 0.00 -0.03 -0.04 0.00 0.00 0.00 0.00 7 6 0.09 0.00 0.00 0.03 0.00 0.00 -0.06 0.00 0.00 8 1 -0.57 0.00 0.42 0.03 0.00 0.01 0.38 0.00 0.59 9 1 -0.57 0.00 -0.42 0.03 0.00 -0.01 0.38 0.00 -0.60 19 20 21 A A A Frequencies -- 3051.8712 3302.3280 3327.8393 Red. masses -- 1.1202 1.0884 1.1131 Frc consts -- 6.1471 6.9933 7.2632 IR Inten -- 82.5922 1.6364 1.4180 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 1 0.00 0.00 0.00 -0.52 0.48 0.00 0.51 -0.48 0.00 3 6 0.00 0.00 0.00 -0.04 -0.04 0.00 -0.05 -0.05 0.00 4 1 0.00 0.00 0.00 0.52 0.48 0.00 0.51 0.48 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.10 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.40 0.00 -0.58 0.00 0.00 0.00 0.00 0.00 -0.01 9 1 0.40 0.00 -0.58 0.00 0.00 0.00 0.00 0.00 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 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 8 and mass 15.99491 Atom 6 has atomic number 8 and mass 15.99491 Atom 7 has atomic number 6 and mass 12.00000 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 -- 202.83409 210.57104 401.69727 X 0.00041 1.00000 0.00002 Y 1.00000 -0.00041 -0.00009 Z 0.00009 -0.00002 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.42702 0.41133 0.21562 Rotational constants (GHZ): 8.89762 8.57070 4.49279 1 imaginary frequencies ignored. Zero-point vibrational energy 179861.1 (Joules/Mol) 42.98783 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 740.42 1025.27 1044.70 1118.36 1278.09 (Kelvin) 1357.51 1459.67 1465.96 1626.89 1659.48 1732.42 1745.15 1888.99 2117.20 2273.98 2461.71 4338.49 4390.96 4751.31 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 0.438177D-19 -19.358351 -44.574250 Total V=0 0.141876D+13 12.151910 27.980806 Vib (Bot) 0.388990D-31 -31.410062 -72.324340 Vib (Bot) 1 0.315201D+00 -0.501412 -1.154544 Vib (V=0) 0.125950D+01 0.100199 0.230717 Vib (V=0) 1 0.109106D+01 0.037849 0.087150 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.240240D+08 7.380645 16.994563 Rotational 0.468884D+05 4.671066 10.755526 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000107899 -0.000014963 -0.000000635 2 1 0.000018927 0.000047031 0.000005244 3 6 0.000097828 0.000005664 0.000002597 4 1 0.000017946 -0.000048090 -0.000004982 5 8 0.000175424 -0.000159308 0.000003279 6 8 0.000187159 0.000166703 -0.000004237 7 6 -0.000711642 -0.000004283 -0.000004279 8 1 0.000051857 0.000005481 -0.000030843 9 1 0.000054602 0.000001765 0.000033856 ------------------------------------------------------------------- Cartesian Forces: Max 0.000711642 RMS 0.000156348 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000374085 RMS 0.000104545 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00139 0.01119 0.02164 0.03452 0.08517 Eigenvalues --- 0.09265 0.10397 0.10545 0.11525 0.12169 Eigenvalues --- 0.20551 0.26112 0.26610 0.29717 0.31849 Eigenvalues --- 0.34472 0.38261 0.38530 0.39285 0.42940 Eigenvalues --- 0.59309 Eigenvalue 1 is -1.39D-03 should be greater than 0.000000 Eigenvector: D9 D12 D11 D14 D10 1 0.36933 -0.36932 0.36920 -0.36919 0.36914 D13 D7 D6 D8 D5 1 -0.36914 -0.23243 0.23243 -0.18189 0.18188 Angle between quadratic step and forces= 45.17 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00042562 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03764 -0.00002 0.00000 -0.00005 -0.00005 2.03759 R2 2.51071 -0.00015 0.00000 -0.00017 -0.00017 2.51054 R3 2.62206 0.00007 0.00000 -0.00003 -0.00003 2.62203 R4 2.03765 -0.00002 0.00000 -0.00006 -0.00006 2.03759 R5 2.62205 0.00008 0.00000 -0.00002 -0.00002 2.62203 R6 2.70374 0.00013 0.00000 0.00048 0.00048 2.70421 R7 2.70373 0.00014 0.00000 0.00048 0.00048 2.70421 R8 2.07705 0.00000 0.00000 -0.00012 -0.00012 2.07693 R9 2.07709 0.00000 0.00000 -0.00008 -0.00008 2.07701 A1 2.31402 -0.00002 0.00000 -0.00016 -0.00016 2.31386 A2 2.03538 0.00008 0.00000 0.00037 0.00037 2.03575 A3 1.93378 -0.00006 0.00000 -0.00021 -0.00021 1.93357 A4 2.31405 -0.00002 0.00000 -0.00019 -0.00019 2.31386 A5 1.93374 -0.00005 0.00000 -0.00017 -0.00017 1.93357 A6 2.03540 0.00007 0.00000 0.00036 0.00036 2.03575 A7 1.83683 0.00024 0.00000 0.00077 0.00077 1.83761 A8 1.83681 0.00025 0.00000 0.00079 0.00079 1.83761 A9 1.88362 -0.00037 0.00000 -0.00119 -0.00119 1.88243 A10 1.91384 0.00007 0.00000 0.00000 0.00000 1.91384 A11 1.91384 0.00008 0.00000 0.00000 0.00000 1.91384 A12 1.91378 0.00008 0.00000 0.00006 0.00006 1.91384 A13 1.91382 0.00008 0.00000 0.00002 0.00002 1.91384 A14 1.92448 0.00006 0.00000 0.00105 0.00105 1.92553 D1 -0.00030 0.00000 0.00000 0.00030 0.00030 0.00000 D2 3.14132 0.00000 0.00000 0.00008 0.00008 3.14139 D3 3.14152 0.00000 0.00000 0.00027 0.00027 -3.14139 D4 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D5 3.14143 0.00000 0.00000 -0.00043 -0.00043 3.14100 D6 -0.00034 0.00000 0.00000 -0.00041 -0.00041 -0.00075 D7 0.00042 0.00000 0.00000 0.00033 0.00033 0.00075 D8 -3.14115 0.00000 0.00000 0.00015 0.00015 -3.14100 D9 -0.00062 0.00000 0.00000 -0.00057 -0.00057 -0.00119 D10 -2.08448 0.00008 0.00000 0.00006 0.00006 -2.08442 D11 2.08328 -0.00008 0.00000 -0.00125 -0.00125 2.08203 D12 0.00060 0.00000 0.00000 0.00060 0.00060 0.00119 D13 2.08449 -0.00008 0.00000 -0.00007 -0.00007 2.08442 D14 -2.08332 0.00009 0.00000 0.00129 0.00129 -2.08203 Item Value Threshold Converged? Maximum Force 0.000374 0.000450 YES RMS Force 0.000105 0.000300 YES Maximum Displacement 0.001377 0.001800 YES RMS Displacement 0.000426 0.001200 YES Predicted change in Energy=-6.840880D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0783 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3286 -DE/DX = -0.0001 ! ! R3 R(1,6) 1.3875 -DE/DX = 0.0001 ! ! R4 R(3,4) 1.0783 -DE/DX = 0.0 ! ! R5 R(3,5) 1.3875 -DE/DX = 0.0001 ! ! R6 R(5,7) 1.4308 -DE/DX = 0.0001 ! ! R7 R(6,7) 1.4308 -DE/DX = 0.0001 ! ! R8 R(7,8) 1.0991 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0991 -DE/DX = 0.0 ! ! A1 A(2,1,3) 132.5838 -DE/DX = 0.0 ! ! A2 A(2,1,6) 116.6189 -DE/DX = 0.0001 ! ! A3 A(3,1,6) 110.7973 -DE/DX = -0.0001 ! ! A4 A(1,3,4) 132.5851 -DE/DX = 0.0 ! ! A5 A(1,3,5) 110.7951 -DE/DX = -0.0001 ! ! A6 A(4,3,5) 116.6198 -DE/DX = 0.0001 ! ! A7 A(3,5,7) 105.2428 -DE/DX = 0.0002 ! ! A8 A(1,6,7) 105.2416 -DE/DX = 0.0002 ! ! A9 A(5,7,6) 107.9232 -DE/DX = -0.0004 ! ! A10 A(5,7,8) 109.655 -DE/DX = 0.0001 ! ! A11 A(5,7,9) 109.6551 -DE/DX = 0.0001 ! ! A12 A(6,7,8) 109.6516 -DE/DX = 0.0001 ! ! A13 A(6,7,9) 109.6538 -DE/DX = 0.0001 ! ! A14 A(8,7,9) 110.2645 -DE/DX = 0.0001 ! ! D1 D(2,1,3,4) -0.0171 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 179.9843 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) -180.0043 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) -0.0029 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) 179.9908 -DE/DX = 0.0 ! ! D6 D(3,1,6,7) -0.0197 -DE/DX = 0.0 ! ! D7 D(1,3,5,7) 0.0243 -DE/DX = 0.0 ! ! D8 D(4,3,5,7) -179.9746 -DE/DX = 0.0 ! ! D9 D(3,5,7,6) -0.0358 -DE/DX = 0.0 ! ! D10 D(3,5,7,8) -119.4317 -DE/DX = 0.0001 ! ! D11 D(3,5,7,9) 119.3629 -DE/DX = -0.0001 ! ! D12 D(1,6,7,5) 0.0341 -DE/DX = 0.0 ! ! D13 D(1,6,7,8) 119.4323 -DE/DX = -0.0001 ! ! D14 D(1,6,7,9) -119.3654 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-1-10-2\Freq\RB3LYP\6-31G(d)\C3H4O2\SCAN-USER-1\01-Dec-201 6\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) F req\\DEC1 HLY ex2 dioxole OPT 631G\\0,1\C,0.9836932,-0.6633186171,-0.0 001143212\H,1.7783005508,-1.3922049448,-0.0002629029\C,0.9824428855,0. 6652912959,0.0000308194\H,1.7756607545,1.3956910028,0.0002782596\O,-0. 3151624852,1.1566815299,-0.0001589353\O,-0.3129674752,-1.1571997653,-0 .0003452801\C,-1.1558167486,-0.001058559,0.0001414847\H,-1.7845740028, -0.0016214617,-0.9013831587\H,-1.7837776789,-0.0017414806,0.9022450344 \\Version=ES64L-G09RevD.01\State=1-A\HF=-267.1102186\RMSD=1.727e-10\RM SF=1.563e-04\ZeroPoint=0.0685055\Thermal=0.0721147\Dipole=0.2301352,0. 0002256,0.0002773\DipoleDeriv=0.582668,0.3739106,0.0000855,0.3320924,0 .2691543,0.0001012,0.0000428,0.0002627,-0.1288632,0.0129715,0.0303759, -0.0000075,0.040558,0.0668361,-0.0000214,0.0000107,-0.000051,0.1682167 ,0.5840007,-0.3733187,0.0001151,-0.3315022,0.2677794,0.0000017,0.00011 68,-0.0000845,-0.1288666,0.0131173,-0.0304711,-0.0000184,-0.0406522,0. 0667105,-0.0000151,-0.0000477,-0.0000558,0.1682214,-1.0270856,0.373563 3,0.0001061,-0.1545515,-0.6431379,0.000141,0.0000698,0.0001747,-0.2249 762,-1.0266533,-0.3742954,0.0000861,0.1538258,-0.6435614,-0.0002329,0. 0001289,-0.0002372,-0.2249745,1.1178321,0.0005602,-0.0003357,0.0005642 ,0.5347021,0.,-0.0004753,-0.0000394,0.6819624,-0.1284509,-0.0001607,-0 .0720894,-0.000157,0.0407739,-0.0000605,-0.1416386,-0.0001182,-0.15519 13,-0.1283998,-0.0001641,0.0720581,-0.0001775,0.0407431,0.0000859,0.14 17927,0.0001488,-0.1555288\Polar=40.3477871,0.0029823,37.5875868,-0.00 08677,0.0019628,21.9201929\PG=C01 [X(C3H4O2)]\NImag=1\\0.61555473,-0.1 5283297,0.93788802,-0.00000483,0.00013601,0.08415108,-0.21557000,0.153 67533,0.00002614,0.23276907,0.16137783,-0.20997668,-0.00003906,-0.1654 7580,0.20544791,0.00003323,-0.00004667,-0.02318956,-0.00003018,0.00003 682,0.01786547,-0.05912521,0.02410421,0.00001987,0.00766519,0.02136389 ,0.00000292,0.61496807,-0.02316951,-0.55607843,-0.00007327,-0.00188345 ,-0.00291235,0.00000542,0.15222260,0.93846657,0.00001009,-0.00005609,- 0.04779945,0.00000069,0.00000139,-0.00125657,0.00009013,0.00012086,0.0 8415022,0.00770212,0.00190372,0.00000170,-0.00024615,-0.00043560,0.000 00018,-0.21496930,-0.15368447,-0.00005552,0.23213710,-0.02134282,-0.00 294897,-0.00000403,0.00043597,-0.00043193,0.00000019,-0.16138762,-0.21 057675,-0.00005240,0.16552625,0.20607705,0.00000139,0.00000343,-0.0012 5695,0.00000003,0.00000054,-0.00176667,-0.00006046,-0.00005696,-0.0231 8799,0.00005917,0.00005494,0.01786498,-0.07647183,0.03555434,-0.000024 13,0.00282280,0.00121951,-0.00000245,-0.22043041,0.09386502,-0.0000091 9,-0.02264521,0.01324396,0.00000321,0.43679175,0.03692830,-0.04107714, 0.00000201,-0.00299093,-0.00359015,-0.00000324,0.04999357,-0.12760053, 0.00001729,-0.01944122,0.01344363,0.00000086,-0.03059457,0.35592155,-0 .00001814,-0.00000245,0.01694432,0.00000026,-0.00000327,0.00855531,-0. 00001840,0.00001794,-0.02610466,-0.00000065,0.00000160,-0.00162570,-0. 00002980,-0.00007518,0.05910458,-0.22015331,-0.09403854,-0.00001834,-0 .02265784,-0.01331328,-0.00000146,-0.07632932,-0.03561825,-0.00002674, 0.00281934,-0.00120686,-0.00000400,0.04706992,0.01604686,0.00000392,0. 43667389,-0.05016797,-0.12787505,-0.00004079,0.01937252,0.01345513,0.0 0000471,-0.03699199,-0.04121163,-0.00001073,0.00300303,-0.00358621,0.0 0000103,-0.01585910,-0.05115316,-0.00001105,0.03073599,0.35603851,-0.0 0002354,-0.00003784,-0.02610636,0.00000576,0.00000388,-0.00162553,-0.0 0002308,-0.00000957,0.01694295,-0.00000094,-0.00000057,0.00855502,-0.0 0000212,0.00000218,-0.00590851,-0.00002633,0.00012425,0.05910807,-0.05 159889,0.02890005,0.00000577,-0.00370898,-0.00437635,-0.00000209,-0.05 142682,-0.02901412,-0.00000231,-0.00372659,0.00437486,0.00000102,-0.13 613580,-0.02133699,0.00002664,-0.13624439,0.02133616,0.00003118,0.6282 2100,0.05956519,0.00880052,0.00002483,-0.00492702,-0.00300648,0.000002 49,-0.05967929,0.00863091,-0.00002422,0.00492564,-0.00298862,-0.000004 56,-0.03477911,-0.13395203,0.00005261,0.03477742,-0.13384797,-0.000056 27,0.00026643,0.35207756,-0.00000673,-0.00000004,0.00043586,-0.0000036 2,-0.00000066,0.00180561,-0.00002143,-0.00000013,0.00043422,-0.0000047 1,0.00000030,0.00180535,0.00004388,0.00003439,-0.07748499,0.00004369,- 0.00003976,-0.07748451,0.00008786,-0.00002194,0.63473106,-0.00017138,0 .00136801,-0.00023917,-0.00053736,-0.00018010,-0.00055962,-0.00017894, -0.00136033,-0.00023205,-0.00053612,0.00017848,-0.00055872,-0.01550772 ,-0.01429553,-0.01599445,-0.01559693,0.01428174,-0.01602896,-0.1227892 9,-0.00006778,-0.10315597,0.14265904,-0.00517241,-0.00436905,0.0040157 0,0.00089726,0.00050750,0.00054589,0.00518089,-0.00436219,-0.00401699, -0.00089948,0.00050651,-0.00054650,-0.03132788,-0.00598577,-0.01794948 ,0.03131155,-0.00590493,0.01791704,-0.00006752,-0.04786273,-0.00008881 ,0.00007090,0.06055074,0.00091466,-0.00070228,-0.00158869,0.00010474,0 .00009784,-0.00019350,0.00091418,0.00070389,-0.00158901,0.00010490,-0. 00009749,-0.00019371,-0.00033870,-0.00588183,0.01326471,-0.00034670,0. 00587834,0.01326753,-0.10988357,-0.00009428,-0.24204492,0.12266631,0.0 0010706,0.24247901,-0.00016624,0.00136585,0.00023299,-0.00053672,-0.00 018010,0.00055946,-0.00017325,-0.00135749,0.00022491,-0.00053518,0.000 17779,0.00055837,-0.01549349,-0.01430950,0.01603062,-0.01558136,0.0142 8963,0.01606804,-0.12259024,-0.00008149,0.10301703,0.01265870,0.000006 69,-0.01413581,0.14241778,-0.00518564,-0.00436323,-0.00402141,0.000896 11,0.00050705,-0.00054561,0.00519373,-0.00435559,0.00402090,-0.0008978 6,0.00050529,0.00054723,-0.03132217,-0.00600641,0.01796928,0.03130511, -0.00591468,-0.01794308,-0.00008250,-0.04785116,0.00011665,0.00000460, 0.00691991,-0.00001126,0.00008862,0.06055882,-0.00090613,0.00070594,-0 .00159024,-0.00010382,-0.00009748,-0.00019455,-0.00090372,-0.00070818, -0.00158971,-0.00010412,0.00009747,-0.00019433,0.00035931,0.00590353,0 .01325494,0.00037597,-0.00590600,0.01325135,0.10973550,0.00012135,-0.2 4219767,0.01410262,0.00001609,-0.02340143,-0.12255562,-0.00013272,0.24 266164\\-0.00010790,0.00001496,0.00000064,-0.00001893,-0.00004703,-0.0 0000524,-0.00009783,-0.00000566,-0.00000260,-0.00001795,0.00004809,0.0 0000498,-0.00017542,0.00015931,-0.00000328,-0.00018716,-0.00016670,0.0 0000424,0.00071164,0.00000428,0.00000428,-0.00005186,-0.00000548,0.000 03084,-0.00005460,-0.00000176,-0.00003386\\\@ ... A MOLECULAR SYSTEM ... (PASSES) ... FROM ONE STATE OF EQUILIBRIUM TO ANOTHER ... BY MEANS OF ALL POSSIBLE INTERMEDIATE PATHS, BUT THE PATH MOST ECONOMICAL OF ENERGY WILL BE THE MORE OFTEN TRAVELED. -- HENRY EYRING, 1945 Job cpu time: 0 days 0 hours 3 minutes 0.4 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 2 Normal termination of Gaussian 09 at Thu Dec 1 16:13:45 2016.