Entering Gaussian System, Link 0=g03 Input=a0002.gjf Output=a0002.log Initial command: l1.exe .\gxx.inp a0002.log /scrdir=.\ Entering Link 1 = l1.exe PID= 3424. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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 DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA 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 subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- 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 03, Revision B.04, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2003. ********************************************* Gaussian 03: x86-Win32-G03RevB.04 2-Jun-2003 09-Jan-2011 ********************************************* %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------ # b3lyp/6-31g* pop=full gfprint freq=raman ------------------------------------------ 1/10=4,30=1,38=1121/1,3,6; 2/17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,74=-5/1,2,3; 4/69=2/1; 5/5=2,38=5/2; 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=3,28=1/1; 7/10=1,25=1/1,2,3,16; 1/38=1120/6(3); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; 3/5=1,6=6,7=1,11=2,14=-3,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3,69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=101,13=10/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1/16; 1/38=1120/6(-8); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; -------------- Peracetic acid -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.06459 -0.44319 0.00091 O 1.27998 -0.4421 0.00794 O -0.65431 0.70447 -0.00452 O 0.21028 1.85991 -0.00092 H 1.09384 1.41065 0.00481 C -0.83937 -1.64485 -0.00307 H -0.61553 -2.25138 -0.88584 H -1.89254 -1.35893 -0.0087 H -0.62464 -2.25037 0.88264 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. 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 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Differentiate once with respect to electric field. Nuclear step= 0.001000 Angstroms, electric field step= 0.001890 atomic units. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.064586 -0.443185 0.000911 2 8 0 1.279978 -0.442100 0.007944 3 8 0 -0.654313 0.704470 -0.004520 4 8 0 0.210283 1.859909 -0.000920 5 1 0 1.093844 1.410646 0.004808 6 6 0 -0.839372 -1.644848 -0.003069 7 1 0 -0.615529 -2.251380 -0.885839 8 1 0 -1.892540 -1.358927 -0.008696 9 1 0 -0.624639 -2.250375 0.882639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.215412 0.000000 3 O 1.354237 2.248613 0.000000 4 O 2.307699 2.538419 1.443114 0.000000 5 H 2.120395 1.862075 1.885424 0.991237 0.000000 6 C 1.503712 2.436876 2.356595 3.658565 3.615719 7 H 2.125665 2.768626 3.084684 4.285761 4.138314 8 H 2.160791 3.302380 2.406414 3.844844 4.072984 9 H 2.125655 2.768124 3.085294 4.286281 4.138459 6 7 8 9 6 C 0.000000 7 H 1.094199 0.000000 8 H 1.091304 1.787906 0.000000 9 H 1.094190 1.768502 1.787940 0.000000 Stoichiometry C2H4O3 Framework group C1[X(C2H4O3)] 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 -0.414899 0.168653 -0.000040 2 8 0 -0.123325 1.348573 -0.000010 3 8 0 0.527644 -0.803751 -0.000070 4 8 0 1.856257 -0.240398 0.000063 5 1 0 1.631220 0.724956 -0.000026 6 6 0 -1.797804 -0.421874 0.000028 7 1 0 -2.333517 -0.064762 0.884762 8 1 0 -1.771916 -1.512871 -0.000786 9 1 0 -2.334180 -0.063395 -0.883739 --------------------------------------------------------------------- Rotational constants (GHZ): 10.7550835 4.2466201 3.1034347 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 -0.784045714238 0.318708318316 -0.000076010595 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 -0.784045714238 0.318708318316 -0.000076010595 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 -0.784045714238 0.318708318316 -0.000076010595 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -0.784045714238 0.318708318316 -0.000076010595 0.8000000000D+00 0.1000000000D+01 Atom O2 Shell 5 S 6 bf 16 - 16 -0.233049754492 2.548433685987 -0.000019718981 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O2 Shell 6 SP 3 bf 17 - 20 -0.233049754492 2.548433685987 -0.000019718981 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O2 Shell 7 SP 1 bf 21 - 24 -0.233049754492 2.548433685987 -0.000019718981 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O2 Shell 8 D 1 bf 25 - 30 -0.233049754492 2.548433685987 -0.000019718981 0.8000000000D+00 0.1000000000D+01 Atom O3 Shell 9 S 6 bf 31 - 31 0.997103011612 -1.518869355116 -0.000132720903 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 O3 Shell 10 SP 3 bf 32 - 35 0.997103011612 -1.518869355116 -0.000132720903 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 O3 Shell 11 SP 1 bf 36 - 39 0.997103011612 -1.518869355116 -0.000132720903 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O3 Shell 12 D 1 bf 40 - 45 0.997103011612 -1.518869355116 -0.000132720903 0.8000000000D+00 0.1000000000D+01 Atom O4 Shell 13 S 6 bf 46 - 46 3.507817498682 -0.454285783394 0.000119735957 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 O4 Shell 14 SP 3 bf 47 - 50 3.507817498682 -0.454285783394 0.000119735957 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 O4 Shell 15 SP 1 bf 51 - 54 3.507817498682 -0.454285783394 0.000119735957 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O4 Shell 16 D 1 bf 55 - 60 3.507817498682 -0.454285783394 0.000119735957 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 3.082558678454 1.369968606227 -0.000049688060 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 3.082558678454 1.369968606227 -0.000049688060 0.1612777588D+00 0.1000000000D+01 Atom C6 Shell 19 S 6 bf 63 - 63 -3.397357709714 -0.797225818941 0.000053259188 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 20 SP 3 bf 64 - 67 -3.397357709714 -0.797225818941 0.000053259188 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 21 SP 1 bf 68 - 71 -3.397357709714 -0.797225818941 0.000053259188 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 22 D 1 bf 72 - 77 -3.397357709714 -0.797225818941 0.000053259188 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 23 S 3 bf 78 - 78 -4.409707522169 -0.122382698627 1.671957872763 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 24 S 1 bf 79 - 79 -4.409707522169 -0.122382698627 1.671957872763 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 -3.348435428539 -2.858910950230 -0.001484885235 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 -3.348435428539 -2.858910950230 -0.001484885235 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 27 S 3 bf 82 - 82 -4.410961230453 -0.119798333432 -1.670025159600 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 -4.410961230453 -0.119798333432 -1.670025159600 0.1612777588D+00 0.1000000000D+01 There are 83 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 180.8792527535 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 83 RedAO= T NBF= 83 NBsUse= 83 1.00D-06 NBFU= 83 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (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) The electronic state of the initial guess is 1-A. 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(RB+HF-LYP) = -304.208137167 A.U. after 15 cycles Convg = 0.4173D-08 -V/T = 2.0087 S**2 = 0.0000 Range of M.O.s used for correlation: 1 83 NBasis= 83 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 83 NOA= 20 NOB= 20 NVA= 63 NVB= 63 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 doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 30 IRICut= 30 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 30 degrees of freedom in the 1st order CPHF. 27 vectors were produced by pass 0. AX will form 27 AO Fock derivatives at one time. 27 vectors were produced by pass 1. 27 vectors were produced by pass 2. 27 vectors were produced by pass 3. 27 vectors were produced by pass 4. 19 vectors were produced by pass 5. 4 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 1.87D-15 Conv= 1.00D-12. Inverted reduced A of dimension 158 with in-core refinement. Isotropic polarizability for W= 0.000000 32.01 Bohr**3. End of Minotr Frequency-dependent properties file 721 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.25874 -19.21854 -19.16592 -10.34266 -10.22017 Alpha occ. eigenvalues -- -1.17553 -1.05939 -0.94409 -0.76719 -0.62478 Alpha occ. eigenvalues -- -0.52824 -0.50150 -0.49790 -0.43887 -0.43101 Alpha occ. eigenvalues -- -0.41664 -0.40021 -0.36713 -0.30992 -0.28294 Alpha virt. eigenvalues -- -0.01121 0.00143 0.09763 0.13161 0.13417 Alpha virt. eigenvalues -- 0.15567 0.20515 0.26501 0.33498 0.50737 Alpha virt. eigenvalues -- 0.52473 0.56458 0.59352 0.61015 0.64584 Alpha virt. eigenvalues -- 0.71521 0.79550 0.80568 0.82492 0.83133 Alpha virt. eigenvalues -- 0.88157 0.88876 0.92057 0.95014 0.96730 Alpha virt. eigenvalues -- 1.03471 1.04166 1.06643 1.14293 1.27391 Alpha virt. eigenvalues -- 1.32118 1.38045 1.41486 1.49407 1.53245 Alpha virt. eigenvalues -- 1.56372 1.72064 1.72675 1.75411 1.77493 Alpha virt. eigenvalues -- 1.80051 1.83186 1.95762 1.96040 2.00580 Alpha virt. eigenvalues -- 2.18545 2.19043 2.20383 2.30094 2.37241 Alpha virt. eigenvalues -- 2.40098 2.47400 2.65704 2.66704 2.76916 Alpha virt. eigenvalues -- 2.91708 3.04982 3.08809 3.53644 3.90982 Alpha virt. eigenvalues -- 4.07061 4.13907 4.44498 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.25874 -19.21854 -19.16592 -10.34266 -10.22017 1 1 C 1S 0.00002 0.00000 -0.00001 0.99292 -0.00117 2 2S 0.00041 0.00010 0.00043 0.04839 -0.00037 3 2PX 0.00022 -0.00002 0.00002 0.00095 0.00019 4 2PY -0.00022 0.00006 -0.00007 0.00008 0.00006 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00176 0.00005 -0.00259 -0.00714 0.00454 7 3PX -0.00156 -0.00037 -0.00122 0.00416 -0.00343 8 3PY 0.00219 0.00011 -0.00395 0.00357 -0.00153 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00001 -0.00013 -0.00012 -0.00887 -0.00049 11 4YY 0.00010 -0.00007 -0.00083 -0.00814 -0.00034 12 4ZZ 0.00002 -0.00001 -0.00008 -0.00961 -0.00017 13 4XY 0.00002 0.00005 -0.00029 0.00000 -0.00016 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 O 1S -0.00001 0.00000 0.99270 -0.00008 -0.00005 17 2S 0.00022 -0.00004 0.02550 0.00067 -0.00026 18 2PX -0.00006 -0.00004 -0.00022 0.00009 0.00003 19 2PY 0.00002 -0.00002 -0.00117 -0.00001 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00121 0.00031 0.01507 -0.00465 0.00129 22 3PX 0.00046 0.00026 -0.00026 -0.00024 0.00023 23 3PY 0.00020 0.00003 -0.00182 0.00250 -0.00049 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00009 -0.00005 -0.00824 0.00047 -0.00014 26 4YY 0.00003 -0.00009 -0.00775 -0.00017 0.00002 27 4ZZ 0.00016 -0.00005 -0.00832 0.00056 -0.00026 28 4XY -0.00001 0.00001 0.00012 0.00001 -0.00002 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 O 1S 0.99277 -0.00098 0.00007 -0.00001 -0.00003 32 2S 0.02575 0.00012 0.00008 0.00046 -0.00017 33 2PX 0.00029 0.00028 -0.00008 0.00015 0.00006 34 2PY 0.00100 0.00011 -0.00004 0.00004 -0.00003 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.01259 -0.00075 -0.00051 -0.00154 0.00036 37 3PX -0.00102 -0.00033 0.00082 -0.00025 -0.00037 38 3PY 0.00050 0.00013 0.00025 -0.00193 0.00024 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00814 0.00041 0.00014 -0.00018 -0.00006 41 4YY -0.00806 0.00021 -0.00003 -0.00035 -0.00003 42 4ZZ -0.00805 0.00008 0.00002 0.00052 -0.00016 43 4XY -0.00011 0.00010 0.00005 0.00039 -0.00008 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 O 1S 0.00100 0.99290 -0.00005 -0.00002 -0.00003 47 2S 0.00016 0.02613 -0.00006 -0.00017 -0.00014 48 2PX -0.00026 -0.00101 0.00000 -0.00001 0.00004 49 2PY -0.00013 0.00047 -0.00002 -0.00004 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00087 0.00994 0.00036 0.00083 0.00061 52 3PX 0.00005 0.00007 0.00019 -0.00067 -0.00035 53 3PY 0.00010 0.00016 0.00045 -0.00004 -0.00004 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00044 -0.00778 -0.00018 0.00022 -0.00003 56 4YY 0.00016 -0.00768 -0.00003 -0.00012 -0.00009 57 4ZZ 0.00003 -0.00766 -0.00005 -0.00012 -0.00012 58 4XY 0.00020 -0.00003 -0.00008 0.00003 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S -0.00002 0.00040 -0.00013 -0.00008 -0.00002 62 2S 0.00005 -0.00140 -0.00057 0.00004 0.00018 63 6 C 1S 0.00001 0.00000 0.00002 0.00087 0.99289 64 2S 0.00016 0.00001 0.00011 -0.00030 0.05036 65 2PX 0.00004 0.00000 0.00000 -0.00026 0.00023 66 2PY 0.00005 0.00000 0.00001 -0.00007 0.00015 67 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 3S 0.00000 -0.00026 -0.00137 0.00531 -0.01842 69 3PX -0.00009 -0.00005 -0.00069 0.00265 -0.00157 70 3PY -0.00079 -0.00011 0.00039 0.00049 -0.00082 71 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 4XX -0.00007 0.00002 0.00003 -0.00042 -0.00925 73 4YY -0.00004 0.00001 0.00001 -0.00021 -0.00918 74 4ZZ 0.00004 0.00000 0.00005 -0.00016 -0.00918 75 4XY -0.00002 0.00000 0.00004 -0.00015 -0.00003 76 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 78 7 H 1S 0.00001 0.00001 0.00003 -0.00018 0.00000 79 2S 0.00005 0.00002 -0.00001 0.00032 0.00277 80 8 H 1S 0.00006 -0.00001 0.00009 -0.00020 -0.00001 81 2S -0.00063 0.00001 0.00016 -0.00014 0.00265 82 9 H 1S 0.00001 0.00001 0.00003 -0.00018 0.00000 83 2S 0.00005 0.00002 -0.00001 0.00031 0.00277 6 7 8 9 10 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -1.17553 -1.05939 -0.94409 -0.76719 -0.62478 1 1 C 1S -0.08296 -0.09759 0.05155 -0.05787 0.07538 2 2S 0.16017 0.19253 -0.10637 0.12347 -0.17054 3 2PX 0.08151 0.01986 -0.04413 -0.18015 -0.11235 4 2PY -0.01291 0.19323 0.16217 -0.08124 0.15637 5 2PZ 0.00000 0.00001 0.00000 0.00001 0.00001 6 3S 0.02480 0.05710 -0.02820 0.09000 -0.13070 7 3PX -0.04283 -0.01148 0.01523 -0.02202 -0.01532 8 3PY -0.00365 -0.03657 -0.00681 -0.01185 0.02976 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00009 -0.01855 -0.00405 0.00871 0.00107 11 4YY 0.00631 0.01778 0.00144 -0.00769 0.00179 12 4ZZ -0.01449 -0.01740 0.00697 -0.00357 0.00904 13 4XY -0.00964 0.01651 0.01837 0.00995 0.00947 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 O 1S -0.05867 -0.18339 -0.05005 0.03639 -0.03875 17 2S 0.12411 0.39472 0.10696 -0.08036 0.09097 18 2PX -0.00130 -0.03624 -0.00378 -0.03538 -0.06161 19 2PY -0.06040 -0.14667 -0.01932 0.00594 0.04979 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.12510 0.38954 0.11566 -0.09877 0.10876 22 3PX 0.01178 -0.00979 0.00135 -0.01584 -0.03599 23 3PY -0.02815 -0.05703 -0.00076 0.00195 0.03287 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00360 -0.00903 0.00127 0.00371 0.00035 26 4YY 0.00592 0.00771 -0.00399 0.00044 -0.00662 27 4ZZ -0.00324 -0.00931 -0.00269 0.00136 0.00171 28 4XY -0.00092 0.00453 0.00026 0.00436 0.00598 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 O 1S -0.15760 0.04934 0.12211 0.04665 -0.05285 32 2S 0.34857 -0.11027 -0.27722 -0.11046 0.12333 33 2PX 0.02293 -0.05298 0.15506 -0.04851 0.33678 34 2PY 0.10327 -0.00710 -0.04242 -0.01167 -0.17658 35 2PZ 0.00001 0.00000 0.00000 0.00000 0.00001 36 3S 0.32614 -0.11153 -0.31450 -0.13409 0.17790 37 3PX 0.00365 -0.01560 0.06587 -0.02071 0.15431 38 3PY 0.05924 0.00100 -0.02761 -0.00986 -0.08222 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 40 4XX 0.01222 -0.00660 0.00552 0.00473 0.01088 41 4YY 0.00692 0.00502 0.00167 -0.00140 -0.01472 42 4ZZ -0.01217 0.00322 0.00443 0.00076 -0.00037 43 4XY 0.00401 -0.01041 0.01623 -0.00198 0.01626 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 O 1S -0.11155 0.07484 -0.15979 -0.03860 0.01399 47 2S 0.24948 -0.17120 0.36517 0.08951 -0.02857 48 2PX -0.09736 0.04591 -0.01509 0.04126 -0.12383 49 2PY 0.01142 -0.00655 0.09374 0.05752 -0.29891 50 2PZ -0.00001 0.00001 -0.00001 0.00000 -0.00001 51 3S 0.19983 -0.15111 0.37783 0.11157 -0.05998 52 3PX -0.03530 0.01675 -0.01622 0.01781 -0.05284 53 3PY 0.01475 -0.00930 0.05009 0.02781 -0.15292 54 3PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 55 4XX 0.01896 -0.00759 -0.00382 -0.00854 0.01804 56 4YY 0.00603 -0.00561 0.01665 0.00666 -0.01642 57 4ZZ -0.00884 0.00418 -0.00807 -0.00071 0.00200 58 4XY 0.00189 -0.00255 -0.00568 -0.00387 0.02247 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S 0.06345 -0.03193 0.11985 0.03834 -0.14565 62 2S -0.00828 0.01050 -0.00277 0.00101 -0.04813 63 6 C 1S -0.00974 -0.01344 0.02499 -0.18285 -0.04923 64 2S 0.01943 0.02524 -0.04664 0.35287 0.09579 65 2PX 0.01604 0.01516 -0.02901 0.03515 -0.09453 66 2PY 0.00414 0.01486 0.00208 0.01969 0.00537 67 2PZ 0.00000 0.00000 0.00000 0.00001 0.00001 68 3S -0.01420 0.00032 -0.03628 0.33105 0.10644 69 3PX -0.00458 -0.00917 -0.00850 0.00426 -0.02645 70 3PY -0.00958 0.01320 0.01161 0.00094 0.01031 71 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 72 4XX 0.00484 0.00272 -0.00453 -0.00101 -0.00771 73 4YY 0.00018 0.00159 0.00122 0.00022 0.00292 74 4ZZ -0.00038 -0.00007 0.00139 0.00054 0.00494 75 4XY 0.00141 0.00482 0.00015 -0.00072 -0.00326 76 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 78 7 H 1S 0.00330 0.00547 -0.00871 0.11405 0.06112 79 2S 0.00112 -0.00166 -0.00087 0.02150 0.02697 80 8 H 1S 0.00403 0.00417 -0.01466 0.11058 0.03579 81 2S -0.00163 0.00246 0.00330 0.01661 0.02225 82 9 H 1S 0.00330 0.00547 -0.00871 0.11405 0.06114 83 2S 0.00112 -0.00167 -0.00087 0.02149 0.02699 11 12 13 14 15 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.52824 -0.50150 -0.49790 -0.43887 -0.43101 1 1 C 1S 0.09806 0.03623 0.00004 0.02175 0.00000 2 2S -0.23168 -0.09043 -0.00009 -0.05623 0.00000 3 2PX 0.22403 -0.17508 -0.00012 -0.11818 -0.00003 4 2PY -0.07465 -0.16103 -0.00017 -0.08390 0.00003 5 2PZ -0.00002 -0.00025 0.29978 0.00001 -0.02386 6 3S -0.19796 -0.06931 -0.00005 -0.03756 0.00002 7 3PX 0.07261 -0.05458 -0.00004 -0.02377 0.00001 8 3PY 0.00885 -0.04851 -0.00005 0.03022 -0.00002 9 3PZ -0.00001 -0.00013 0.14394 0.00000 -0.03076 10 4XX 0.01241 -0.01101 -0.00001 0.01231 0.00000 11 4YY 0.00777 0.01786 0.00002 -0.00856 0.00000 12 4ZZ 0.00578 0.00537 0.00001 0.00421 0.00000 13 4XY -0.00096 -0.00160 0.00000 -0.01482 0.00000 14 4XZ 0.00000 -0.00001 0.00801 0.00000 -0.02120 15 4YZ 0.00000 0.00000 -0.00175 0.00000 0.00446 16 2 O 1S -0.06252 -0.07502 -0.00007 -0.01982 0.00000 17 2S 0.13136 0.16044 0.00015 0.03985 -0.00001 18 2PX 0.21613 -0.02151 0.00001 -0.01756 -0.00002 19 2PY 0.17944 0.29846 0.00028 0.21015 -0.00002 20 2PZ -0.00001 -0.00017 0.21487 0.00001 -0.02648 21 3S 0.24270 0.31319 0.00029 0.07728 -0.00001 22 3PX 0.12216 -0.02628 0.00000 -0.00943 -0.00001 23 3PY 0.08486 0.14659 0.00014 0.11980 -0.00001 24 3PZ 0.00000 -0.00009 0.11973 0.00001 -0.01517 25 4XX -0.00350 0.00027 0.00000 0.00571 0.00000 26 4YY -0.01618 -0.02456 -0.00002 -0.01410 0.00000 27 4ZZ -0.00206 0.00149 0.00000 0.00083 0.00000 28 4XY -0.01742 0.00227 0.00000 0.00085 0.00000 29 4XZ 0.00000 0.00000 -0.00218 0.00000 -0.00197 30 4YZ 0.00000 0.00001 -0.01766 0.00000 0.00234 31 3 O 1S -0.01500 -0.03786 -0.00003 -0.02594 -0.00001 32 2S 0.03956 0.07905 0.00006 0.06197 0.00002 33 2PX -0.04557 -0.16962 -0.00016 0.00218 0.00003 34 2PY 0.06537 -0.30697 -0.00025 -0.00427 -0.00005 35 2PZ -0.00003 -0.00029 0.34106 -0.00001 -0.31188 36 3S 0.04589 0.15706 0.00010 0.11446 0.00001 37 3PX -0.02917 -0.09781 -0.00009 -0.00364 0.00003 38 3PY 0.02984 -0.18274 -0.00015 0.00595 -0.00003 39 3PZ -0.00002 -0.00017 0.20287 0.00000 -0.20249 40 4XX -0.01163 0.00607 0.00001 -0.00584 0.00000 41 4YY 0.00739 -0.02575 -0.00002 0.00018 0.00000 42 4ZZ 0.00060 0.00283 0.00001 0.00030 0.00000 43 4XY 0.00331 -0.00768 -0.00001 0.00408 0.00000 44 4XZ 0.00000 0.00000 -0.00407 0.00000 -0.00416 45 4YZ 0.00000 -0.00002 0.02055 0.00000 -0.01632 46 4 O 1S 0.03723 -0.03338 -0.00003 0.03352 0.00000 47 2S -0.08572 0.08004 0.00007 -0.06922 -0.00001 48 2PX -0.05895 0.21903 0.00016 -0.10273 0.00003 49 2PY 0.15701 0.01374 0.00000 0.18518 0.00002 50 2PZ -0.00002 -0.00011 0.15314 -0.00003 -0.23620 51 3S -0.13805 0.11114 0.00010 -0.14861 -0.00003 52 3PX -0.04564 0.13044 0.00010 -0.05990 0.00002 53 3PY 0.07923 -0.00850 -0.00001 0.10379 0.00001 54 3PZ -0.00001 -0.00007 0.09978 -0.00002 -0.15901 55 4XX 0.00619 -0.02211 -0.00002 0.00633 0.00000 56 4YY 0.00619 0.00969 0.00001 0.01224 0.00000 57 4ZZ -0.00140 0.00533 0.00000 0.00091 0.00001 58 4XY -0.01075 0.00666 0.00001 -0.00826 0.00000 59 4XZ 0.00000 0.00001 -0.01370 0.00000 0.01557 60 4YZ 0.00000 0.00000 0.00301 0.00000 -0.00480 61 5 H 1S 0.08856 0.00966 0.00000 0.09222 0.00002 62 2S 0.07126 0.03934 0.00003 0.06263 0.00001 63 6 C 1S -0.04351 0.01517 0.00002 0.00233 0.00001 64 2S 0.08400 -0.03043 -0.00003 -0.00484 -0.00001 65 2PX -0.22237 0.14121 0.00014 -0.07348 0.00006 66 2PY -0.17017 -0.06137 -0.00007 0.38465 -0.00003 67 2PZ 0.00001 -0.00022 0.22817 0.00003 0.36377 68 3S 0.11999 -0.05185 -0.00005 0.00736 -0.00002 69 3PX -0.07626 0.06960 0.00007 -0.02133 0.00002 70 3PY -0.07127 -0.02138 -0.00004 0.18088 0.00001 71 3PZ 0.00001 -0.00008 0.10185 0.00002 0.18016 72 4XX -0.01281 0.00368 0.00000 0.00649 -0.00001 73 4YY 0.00718 0.00194 -0.00002 -0.02119 -0.00003 74 4ZZ 0.00652 -0.00853 0.00001 0.01282 0.00004 75 4XY -0.01343 0.00096 0.00001 -0.00101 0.00002 76 4XZ 0.00000 0.00000 -0.00168 0.00002 -0.01666 77 4YZ 0.00001 0.00000 0.00970 -0.00004 0.01367 78 7 H 1S 0.07037 -0.06640 0.10508 0.09938 0.19212 79 2S 0.04163 -0.03477 0.06899 0.07940 0.15148 80 8 H 1S 0.12828 0.02589 -0.00007 -0.24820 -0.00016 81 2S 0.07302 0.03705 -0.00004 -0.18414 -0.00010 82 9 H 1S 0.07032 -0.06628 -0.10510 0.09968 -0.19197 83 2S 0.04160 -0.03467 -0.06898 0.07964 -0.15138 16 17 18 19 20 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.41664 -0.40021 -0.36713 -0.30992 -0.28294 1 1 C 1S 0.01487 0.00913 0.00000 -0.01857 0.00000 2 2S -0.03654 -0.02600 0.00001 0.04333 -0.00001 3 2PX 0.16492 -0.15932 0.00004 -0.05855 -0.00002 4 2PY 0.20337 0.17859 -0.00004 -0.03799 0.00000 5 2PZ 0.00002 0.00008 0.22794 0.00000 -0.06227 6 3S -0.04135 -0.05182 -0.00001 0.06086 0.00002 7 3PX 0.01049 -0.02985 0.00001 0.08195 0.00002 8 3PY -0.02964 0.03299 -0.00004 -0.06716 -0.00004 9 3PZ 0.00000 0.00004 0.12746 0.00001 -0.02432 10 4XX -0.01534 -0.01092 0.00000 0.01464 0.00000 11 4YY 0.01553 0.00542 0.00000 -0.01936 0.00000 12 4ZZ -0.00295 0.00056 0.00000 0.00322 0.00000 13 4XY -0.00628 0.01368 0.00000 0.04386 0.00000 14 4XZ 0.00000 0.00000 0.00547 0.00000 -0.00923 15 4YZ 0.00000 0.00001 0.03130 0.00000 0.02698 16 2 O 1S 0.02799 0.02614 0.00000 0.00677 0.00000 17 2S -0.05662 -0.05884 0.00001 -0.02233 -0.00001 18 2PX -0.03734 -0.10127 0.00002 0.56539 0.00003 19 2PY -0.26359 -0.14918 0.00001 -0.13849 0.00000 20 2PZ 0.00001 0.00010 0.46120 -0.00001 0.21560 21 3S -0.10653 -0.10847 0.00004 -0.00440 0.00003 22 3PX -0.02783 -0.05316 0.00000 0.38717 0.00002 23 3PY -0.14928 -0.08589 0.00000 -0.10429 -0.00001 24 3PZ 0.00001 0.00007 0.30432 -0.00001 0.17275 25 4XX -0.00290 0.00527 0.00000 -0.00612 0.00000 26 4YY 0.01748 0.00512 0.00000 0.00784 0.00000 27 4ZZ -0.00063 -0.00257 0.00000 -0.00330 0.00000 28 4XY -0.00010 0.00643 0.00000 -0.02223 0.00000 29 4XZ 0.00000 0.00000 -0.00499 0.00000 -0.00016 30 4YZ 0.00000 -0.00001 -0.02729 0.00000 -0.00879 31 3 O 1S -0.04950 -0.04311 0.00001 0.01447 0.00000 32 2S 0.10891 0.08899 -0.00002 -0.02762 0.00001 33 2PX -0.19363 0.13705 -0.00002 0.09407 0.00003 34 2PY -0.28314 -0.28581 0.00008 -0.20948 0.00000 35 2PZ 0.00000 0.00002 -0.18417 0.00001 -0.40045 36 3S 0.20924 0.19508 -0.00005 -0.14073 -0.00003 37 3PX -0.09193 0.05995 -0.00001 0.06917 0.00002 38 3PY -0.17481 -0.16152 0.00005 -0.16545 -0.00001 39 3PZ 0.00001 0.00001 -0.13944 0.00000 -0.29025 40 4XX -0.01170 -0.00714 0.00000 0.01065 0.00000 41 4YY -0.01369 -0.00920 0.00000 -0.00582 0.00000 42 4ZZ 0.00339 -0.00144 0.00000 0.00602 0.00000 43 4XY -0.01257 0.01420 0.00000 -0.00052 0.00000 44 4XZ 0.00000 0.00000 -0.00928 0.00000 0.02017 45 4YZ 0.00000 0.00000 -0.00575 0.00000 -0.01053 46 4 O 1S -0.02098 0.06315 -0.00001 0.00838 0.00000 47 2S 0.03898 -0.13751 0.00002 -0.01894 0.00000 48 2PX 0.29972 -0.23281 0.00009 0.01257 -0.00005 49 2PY 0.05435 0.36205 -0.00009 -0.10469 0.00002 50 2PZ 0.00005 -0.00006 -0.29526 -0.00003 0.53110 51 3S 0.09474 -0.26142 0.00006 -0.05949 0.00002 52 3PX 0.18961 -0.14706 0.00005 -0.00416 -0.00005 53 3PY 0.03148 0.21798 -0.00005 -0.09251 0.00001 54 3PZ 0.00003 -0.00004 -0.19860 -0.00002 0.39897 55 4XX -0.02721 0.00565 0.00000 -0.00065 0.00000 56 4YY 0.00834 0.02635 -0.00001 -0.00224 0.00000 57 4ZZ 0.00135 -0.00229 0.00000 0.00233 0.00000 58 4XY 0.00441 -0.01295 0.00000 0.00414 0.00000 59 4XZ -0.00001 0.00000 0.01269 0.00000 -0.00912 60 4YZ 0.00000 0.00000 -0.00545 0.00000 0.02053 61 5 H 1S 0.01117 0.18517 -0.00004 0.01301 -0.00001 62 2S 0.01387 0.09578 -0.00002 0.10146 -0.00001 63 6 C 1S 0.01043 -0.00058 0.00000 -0.02202 0.00000 64 2S -0.02009 -0.00168 0.00000 0.04696 0.00001 65 2PX -0.26900 0.09868 -0.00003 0.15107 0.00001 66 2PY 0.06580 -0.09751 0.00002 0.11786 0.00002 67 2PZ 0.00003 -0.00007 -0.14972 -0.00003 0.02393 68 3S -0.09457 0.01364 0.00000 0.14558 0.00000 69 3PX -0.14662 0.06319 -0.00005 0.10530 -0.00002 70 3PY 0.04388 -0.02938 0.00006 0.05673 0.00009 71 3PZ 0.00004 -0.00002 -0.09777 -0.00005 -0.03807 72 4XX -0.00595 -0.00258 0.00000 0.00459 0.00000 73 4YY -0.00192 0.00897 0.00001 -0.00940 0.00000 74 4ZZ 0.01236 -0.00770 -0.00002 0.00021 0.00000 75 4XY -0.00747 0.00536 -0.00001 0.00198 0.00000 76 4XZ 0.00001 0.00000 0.01271 0.00000 -0.00478 77 4YZ -0.00002 0.00001 -0.00203 -0.00001 0.00187 78 7 H 1S 0.09227 -0.05679 -0.08964 -0.00286 0.02111 79 2S 0.07599 -0.04878 -0.06337 -0.02198 0.05630 80 8 H 1S -0.04692 0.07501 0.00007 -0.06710 -0.00002 81 2S -0.00367 0.08788 0.00009 -0.09026 0.00003 82 9 H 1S 0.09240 -0.05684 0.08957 -0.00279 -0.02109 83 2S 0.07610 -0.04881 0.06327 -0.02197 -0.05632 21 22 23 24 25 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- -0.01121 0.00143 0.09763 0.13161 0.13417 1 1 C 1S 0.00001 0.01204 0.03114 -0.03453 0.02971 2 2S 0.00000 -0.00764 0.02465 0.06844 -0.03417 3 2PX 0.00000 -0.04645 -0.01955 -0.03327 -0.07811 4 2PY 0.00001 0.08466 0.01159 -0.02827 0.10123 5 2PZ 0.55693 -0.00010 -0.00006 -0.00003 -0.00005 6 3S -0.00017 -0.10026 -0.78663 0.59909 -0.54944 7 3PX 0.00001 -0.12561 -0.00439 -0.22090 0.02728 8 3PY 0.00005 0.19789 -0.13711 -0.03338 0.01618 9 3PZ 0.49283 -0.00006 -0.00016 -0.00011 -0.00010 10 4XX 0.00001 0.02958 0.00916 -0.00530 0.02742 11 4YY 0.00000 -0.02710 0.00684 0.00480 -0.01014 12 4ZZ 0.00000 0.00360 -0.00793 0.00293 -0.00955 13 4XY 0.00000 -0.00110 0.00382 -0.01303 -0.02438 14 4XZ -0.01585 0.00000 0.00000 -0.00001 -0.00001 15 4YZ -0.01911 0.00000 0.00000 0.00000 0.00001 16 2 O 1S 0.00000 0.01651 -0.03508 0.04042 -0.00303 17 2S 0.00000 -0.01350 0.05534 -0.08812 -0.02792 18 2PX 0.00001 0.01192 0.01669 -0.15189 0.11876 19 2PY 0.00001 0.04305 -0.04430 0.03009 0.00312 20 2PZ -0.36737 0.00006 0.00003 0.00002 -0.00003 21 3S -0.00001 -0.19380 0.45832 -0.33156 0.16509 22 3PX 0.00000 0.01373 0.02019 -0.12721 0.08985 23 3PY 0.00000 0.06913 -0.20270 0.13203 -0.06436 24 3PZ -0.38390 0.00006 0.00005 0.00004 0.00002 25 4XX 0.00000 0.01144 -0.01440 0.01686 -0.00344 26 4YY 0.00000 0.00999 0.00567 -0.00899 -0.00635 27 4ZZ 0.00000 0.01045 -0.01800 0.00950 -0.01761 28 4XY 0.00000 0.00315 0.00120 0.00699 0.00295 29 4XZ -0.00380 0.00000 0.00000 0.00000 -0.00001 30 4YZ -0.00603 0.00000 0.00000 0.00000 0.00000 31 3 O 1S -0.00002 -0.07543 -0.01879 0.02552 -0.01639 32 2S 0.00003 0.16172 0.04498 -0.06861 0.03142 33 2PX 0.00009 0.41671 -0.08802 -0.10810 -0.12379 34 2PY 0.00008 0.23148 -0.00623 -0.04835 0.09888 35 2PZ -0.28615 0.00011 0.00002 0.00001 0.00011 36 3S 0.00016 0.63032 0.18097 -0.19562 0.16967 37 3PX 0.00008 0.40911 -0.12853 -0.07605 -0.17664 38 3PY 0.00009 0.29674 0.08165 -0.07768 0.09100 39 3PZ -0.25621 0.00010 0.00002 0.00001 0.00005 40 4XX -0.00001 -0.04640 0.00353 0.01074 -0.01105 41 4YY 0.00000 0.00761 0.00290 -0.00748 0.00155 42 4ZZ 0.00000 -0.00663 -0.00707 0.00041 -0.00778 43 4XY 0.00000 -0.00701 -0.00371 -0.00645 0.00886 44 4XZ -0.01596 0.00000 0.00000 0.00000 0.00001 45 4YZ 0.00625 0.00000 0.00000 0.00000 0.00001 46 4 O 1S 0.00001 0.07394 -0.02889 0.05144 -0.01591 47 2S -0.00003 -0.16513 0.04789 -0.06564 0.02843 48 2PX 0.00010 0.49336 -0.03201 -0.09473 -0.01205 49 2PY 0.00003 0.14103 0.09274 -0.34607 0.00392 50 2PZ 0.07904 0.00004 -0.00001 0.00002 -0.00003 51 3S -0.00010 -0.59910 0.32698 -0.72170 0.17301 52 3PX 0.00011 0.55806 -0.06925 -0.03334 -0.05498 53 3PY 0.00002 0.10012 0.15432 -0.54265 0.03349 54 3PZ 0.05857 0.00005 -0.00002 0.00003 -0.00002 55 4XX 0.00000 0.01151 -0.00755 0.00878 0.00340 56 4YY 0.00000 0.01441 -0.00731 0.01892 -0.01009 57 4ZZ 0.00000 0.00870 -0.01270 0.03087 -0.00500 58 4XY 0.00000 0.02943 -0.00536 0.00179 -0.00614 59 4XZ 0.00626 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00762 0.00000 0.00000 0.00000 0.00000 61 5 H 1S -0.00001 0.02483 -0.05450 0.17687 -0.03530 62 2S 0.00005 0.35410 -0.47054 1.39422 -0.18800 63 6 C 1S -0.00001 -0.03286 -0.14175 -0.01750 0.01600 64 2S 0.00003 0.07486 0.18158 0.02103 -0.02933 65 2PX 0.00005 0.08159 -0.13164 -0.20136 -0.05323 66 2PY 0.00002 0.00816 -0.00269 0.00392 0.37613 67 2PZ 0.01286 -0.00004 0.00013 0.00015 0.00008 68 3S 0.00011 0.28179 2.25499 0.34784 -0.23256 69 3PX 0.00008 0.00581 -0.41070 -0.61827 -0.18009 70 3PY 0.00002 0.00230 0.05278 0.03405 1.26875 71 3PZ 0.19801 -0.00018 0.00049 0.00049 0.00026 72 4XX 0.00001 -0.01010 -0.00291 0.00288 -0.00939 73 4YY 0.00002 0.00950 -0.00978 0.00070 0.02744 74 4ZZ -0.00002 -0.00123 -0.01372 -0.01024 -0.01420 75 4XY -0.00001 0.00904 0.00077 0.00508 0.00504 76 4XZ 0.03663 -0.00001 0.00000 0.00000 -0.00002 77 4YZ 0.00451 0.00001 0.00000 0.00001 0.00004 78 7 H 1S -0.10432 -0.02925 -0.03078 -0.03529 -0.05064 79 2S -0.36567 -0.17193 -1.13538 -0.55422 -0.58843 80 8 H 1S 0.00011 0.04618 -0.03028 0.01020 0.13803 81 2S 0.00033 -0.03702 -0.85774 -0.03210 1.83896 82 9 H 1S 0.10421 -0.02938 -0.03075 -0.03528 -0.05080 83 2S 0.36525 -0.17246 -1.13478 -0.55378 -0.59023 26 27 28 29 30 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.15567 0.20515 0.26501 0.33498 0.50737 1 1 C 1S 0.00007 -0.14993 -0.03981 -0.00105 -0.00001 2 2S -0.00006 0.22380 -0.03353 -0.12970 0.00042 3 2PX 0.00004 -0.17946 0.53715 -0.14592 0.00023 4 2PY 0.00006 -0.15548 -0.05490 0.34230 -0.00033 5 2PZ -0.16739 -0.00004 -0.00003 0.00001 -0.81013 6 3S -0.00140 2.65847 0.55957 0.75069 -0.00104 7 3PX 0.00010 -0.58416 2.02795 0.21752 -0.00051 8 3PY 0.00036 -0.44912 0.51363 2.74975 0.00058 9 3PZ -0.42229 -0.00013 -0.00009 0.00006 0.82428 10 4XX 0.00002 -0.00721 -0.01268 -0.01496 0.00002 11 4YY 0.00002 -0.02591 -0.02747 -0.00477 0.00000 12 4ZZ -0.00002 0.02138 0.02715 0.01057 0.00000 13 4XY 0.00001 0.00089 0.00761 -0.02305 0.00006 14 4XZ -0.01065 -0.00001 0.00000 0.00000 -0.01841 15 4YZ -0.00719 -0.00001 0.00000 0.00000 -0.00876 16 2 O 1S -0.00001 0.02544 0.05000 0.09888 -0.00001 17 2S 0.00000 -0.04794 -0.05504 -0.08294 -0.00008 18 2PX 0.00005 0.11418 -0.12675 0.19943 0.00002 19 2PY -0.00011 0.16075 0.16178 0.08225 0.00000 20 2PZ 0.13823 0.00004 0.00001 0.00003 -0.06373 21 3S 0.00018 -0.32552 -0.98863 -2.26344 0.00023 22 3PX -0.00002 0.22032 -0.31423 0.39999 0.00002 23 3PY -0.00016 0.25992 0.53850 0.82777 -0.00018 24 3PZ 0.16237 0.00005 0.00004 0.00002 -0.06438 25 4XX 0.00000 -0.00431 0.01296 0.05701 -0.00003 26 4YY -0.00001 0.00235 0.00755 -0.00129 -0.00003 27 4ZZ -0.00002 0.01719 0.03475 0.06307 -0.00004 28 4XY 0.00000 -0.00177 -0.01531 -0.00488 -0.00003 29 4XZ 0.00331 0.00000 0.00000 0.00000 0.00473 30 4YZ 0.00298 0.00000 0.00000 0.00000 0.05206 31 3 O 1S -0.00002 0.03203 0.07186 -0.04357 -0.00001 32 2S 0.00000 -0.03901 -0.15346 0.06748 -0.00011 33 2PX 0.00005 0.19146 0.17386 -0.23754 0.00015 34 2PY 0.00016 -0.14077 -0.21047 -0.01612 -0.00015 35 2PZ 0.03995 0.00002 0.00003 -0.00005 -0.12164 36 3S 0.00048 -0.50953 -0.98336 0.84441 0.00071 37 3PX -0.00011 0.39124 0.23856 -0.62629 -0.00032 38 3PY 0.00022 -0.21519 -0.63349 0.05165 0.00016 39 3PZ 0.09551 0.00003 0.00000 0.00000 -0.05178 40 4XX -0.00002 0.00630 -0.01427 -0.02227 0.00000 41 4YY -0.00001 0.00727 0.00796 -0.02140 0.00000 42 4ZZ -0.00003 0.02292 0.02643 0.00076 -0.00008 43 4XY 0.00001 -0.00687 -0.00892 -0.00240 -0.00007 44 4XZ -0.00093 0.00000 0.00000 -0.00001 0.00879 45 4YZ -0.00757 0.00000 0.00000 0.00000 -0.03709 46 4 O 1S 0.00001 -0.01461 -0.00003 -0.02200 0.00000 47 2S -0.00002 0.01547 -0.05354 0.05451 -0.00001 48 2PX 0.00007 0.02860 0.04224 0.00306 0.00000 49 2PY -0.00001 0.16444 0.05742 -0.00699 0.00001 50 2PZ 0.00764 -0.00001 -0.00001 -0.00001 -0.06230 51 3S -0.00008 0.21777 0.19614 0.31922 0.00011 52 3PX 0.00008 0.01220 -0.00143 -0.12091 -0.00009 53 3PY 0.00000 0.24053 0.04752 -0.04003 -0.00005 54 3PZ -0.00657 -0.00001 -0.00002 -0.00003 0.02621 55 4XX 0.00001 -0.01041 -0.01660 0.00912 -0.00001 56 4YY 0.00000 -0.00111 -0.01084 -0.01143 0.00002 57 4ZZ 0.00000 -0.00964 -0.01109 0.00572 -0.00002 58 4XY 0.00000 0.00186 -0.00340 -0.00897 0.00002 59 4XZ 0.00168 0.00000 0.00000 0.00000 -0.00352 60 4YZ -0.00205 0.00000 0.00000 0.00000 0.00768 61 5 H 1S -0.00001 -0.06064 -0.00785 -0.04079 0.00006 62 2S 0.00007 -0.51093 -0.43540 -0.37531 0.00003 63 6 C 1S 0.00001 0.07300 -0.05647 -0.01150 0.00000 64 2S -0.00004 -0.05275 -0.01311 -0.06256 0.00005 65 2PX 0.00033 -0.26365 -0.10439 -0.13878 0.00016 66 2PY -0.00006 -0.01362 0.07436 -0.21673 -0.00007 67 2PZ 0.43253 0.00031 0.00012 -0.00003 -0.40127 68 3S -0.00021 -1.27940 1.65173 0.92989 -0.00001 69 3PX 0.00111 -1.48793 0.97664 0.78260 -0.00010 70 3PY -0.00021 -0.36154 0.75998 -0.68742 0.00010 71 3PZ 1.37779 0.00076 0.00011 -0.00007 0.74012 72 4XX 0.00000 0.03099 -0.02193 -0.03833 0.00005 73 4YY 0.00003 -0.00690 -0.01100 0.03990 0.00014 74 4ZZ -0.00002 -0.00981 0.01129 -0.01218 -0.00017 75 4XY -0.00002 0.02864 -0.02479 0.03263 -0.00007 76 4XZ 0.00318 0.00000 0.00001 0.00000 0.04488 77 4YZ -0.01631 0.00000 0.00000 0.00002 -0.05481 78 7 H 1S -0.07454 -0.06565 0.03851 -0.05765 -0.28183 79 2S -1.48742 -0.26191 -0.30146 0.21475 -0.15086 80 8 H 1S 0.00007 -0.03243 0.02011 0.13964 0.00038 81 2S 0.00117 0.19716 0.28369 -0.83603 0.00016 82 9 H 1S 0.07457 -0.06561 0.03856 -0.05778 0.28148 83 2S 1.48761 -0.26068 -0.30150 0.21553 0.15068 31 32 33 34 35 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.52473 0.56458 0.59352 0.61015 0.64584 1 1 C 1S 0.00412 0.04021 0.00001 0.01252 0.06209 2 2S -0.50147 -0.33407 0.00023 -0.35424 -0.51256 3 2PX -0.53799 0.03603 0.00006 -0.39824 -0.28719 4 2PY 0.42156 0.39526 -0.00020 -0.06626 -0.77707 5 2PZ -0.00049 -0.00014 0.52626 0.00036 -0.00015 6 3S 0.97610 1.81701 -0.00050 0.02432 0.37242 7 3PX 1.14554 0.44107 -0.00035 1.67494 0.83951 8 3PY -0.61556 0.16004 0.00214 -1.52418 2.00179 9 3PZ 0.00055 0.00023 -1.30006 -0.00097 0.00048 10 4XX -0.04148 0.13323 0.00002 0.01319 -0.05380 11 4YY -0.00223 0.00430 0.00003 0.00656 0.12982 12 4ZZ 0.00049 -0.05714 -0.00001 -0.02961 -0.06525 13 4XY -0.08648 0.01985 0.00006 -0.03245 0.07260 14 4XZ -0.00001 -0.00001 -0.00631 -0.00003 0.00002 15 4YZ -0.00002 -0.00001 -0.00589 0.00002 0.00000 16 2 O 1S 0.00856 0.02979 0.00002 -0.03377 -0.01772 17 2S 0.07519 -0.02161 -0.00002 -0.03199 0.11119 18 2PX -0.00112 -0.15656 -0.00004 0.05269 -0.13255 19 2PY -0.00344 0.06750 -0.00008 0.00300 -0.36411 20 2PZ -0.00002 0.00000 0.18753 0.00002 -0.00007 21 3S -0.28405 -0.75830 -0.00099 0.88501 -1.07527 22 3PX -0.11996 0.03900 0.00021 -0.45340 0.04629 23 3PY 0.19579 0.46340 0.00026 -0.31831 0.10179 24 3PZ -0.00006 -0.00001 0.12075 0.00015 -0.00004 25 4XX 0.03212 -0.00419 -0.00001 0.00784 0.04498 26 4YY 0.01290 0.00653 -0.00002 -0.06205 -0.16459 27 4ZZ 0.04889 0.01949 0.00001 -0.03595 0.07507 28 4XY 0.05435 -0.02413 -0.00003 0.02298 -0.07307 29 4XZ 0.00001 0.00001 -0.02627 -0.00004 0.00002 30 4YZ 0.00003 0.00001 -0.02617 -0.00002 0.00000 31 3 O 1S 0.01090 -0.00092 -0.00002 0.02065 0.00074 32 2S 0.02486 0.05679 -0.00014 -0.03758 0.10600 33 2PX -0.03480 -0.23528 0.00021 -0.06700 0.10771 34 2PY 0.32480 -0.01520 0.00000 0.14401 0.03369 35 2PZ -0.00010 -0.00006 0.05945 0.00026 -0.00007 36 3S -0.86359 -0.50119 0.00109 -1.17704 -0.07804 37 3PX 0.19496 0.02856 -0.00065 0.15718 -0.51208 38 3PY -0.33057 -0.24387 0.00011 -0.48002 -0.24151 39 3PZ -0.00003 0.00000 0.20465 -0.00005 -0.00005 40 4XX -0.04490 -0.07787 -0.00002 -0.08806 0.03863 41 4YY -0.05753 0.02664 -0.00004 -0.04140 -0.00721 42 4ZZ 0.07736 0.04598 -0.00009 0.05033 0.03586 43 4XY 0.09965 0.04291 -0.00003 0.02512 -0.04355 44 4XZ 0.00000 0.00000 -0.03065 0.00000 0.00000 45 4YZ -0.00003 -0.00001 -0.00508 0.00000 0.00000 46 4 O 1S 0.00785 -0.01290 -0.00001 -0.00231 -0.00408 47 2S -0.06850 -0.07035 0.00005 -0.19880 -0.07935 48 2PX 0.05973 0.07896 0.00006 0.11948 0.24868 49 2PY 0.01217 -0.03058 0.00001 0.01677 -0.03830 50 2PZ -0.00005 -0.00003 0.17012 0.00012 -0.00007 51 3S 0.05112 0.30019 0.00014 0.41456 0.50154 52 3PX 0.04752 -0.14744 -0.00017 -0.14623 -0.35718 53 3PY 0.02439 0.01049 -0.00006 -0.05212 -0.10273 54 3PZ 0.00002 -0.00001 -0.13223 -0.00009 0.00002 55 4XX 0.01850 -0.02421 0.00005 -0.04102 0.02128 56 4YY -0.05050 -0.05315 0.00002 -0.07885 -0.00391 57 4ZZ 0.00504 -0.01783 -0.00001 -0.04709 -0.04260 58 4XY -0.00987 -0.04278 0.00002 -0.02781 -0.00834 59 4XZ 0.00000 0.00000 0.01999 0.00000 0.00000 60 4YZ 0.00000 0.00000 -0.01577 -0.00002 0.00001 61 5 H 1S -0.09134 -0.04390 0.00003 0.02851 0.20740 62 2S -0.09017 -0.21640 -0.00011 -0.25818 -0.56664 63 6 C 1S 0.00587 -0.03335 0.00000 -0.00218 -0.00311 64 2S -0.13177 0.29857 -0.00003 -0.04197 -0.00547 65 2PX -0.48047 0.77247 -0.00016 0.24363 -0.04704 66 2PY 0.15360 0.41282 0.00068 -0.68795 0.22762 67 2PZ -0.00007 -0.00003 -0.68521 -0.00050 0.00030 68 3S 0.36107 -0.07418 0.00057 0.57785 0.86181 69 3PX 0.64816 -1.09238 0.00086 -0.58941 0.50695 70 3PY -0.26271 -0.79446 -0.00192 2.22031 -0.67871 71 3PZ 0.00023 -0.00002 1.78847 0.00138 -0.00093 72 4XX -0.00608 -0.01266 0.00006 0.04161 0.05666 73 4YY -0.05328 -0.00156 0.00009 0.06011 -0.04773 74 4ZZ 0.04168 0.02525 -0.00014 -0.09849 0.00227 75 4XY 0.01236 0.02275 -0.00005 -0.02145 0.00602 76 4XZ 0.00008 0.00002 0.04587 -0.00006 -0.00001 77 4YZ -0.00014 -0.00004 -0.08109 0.00017 -0.00003 78 7 H 1S 0.11730 -0.09797 -0.27032 -0.17500 -0.00002 79 2S 0.07007 -0.05854 -0.39299 -0.37418 0.08681 80 8 H 1S -0.23342 -0.17913 -0.00007 0.26950 -0.15705 81 2S -0.09299 -0.31750 -0.00034 0.80798 -0.22365 82 9 H 1S 0.11795 -0.09794 0.27034 -0.17498 -0.00017 83 2S 0.07046 -0.05825 0.39316 -0.37467 0.08655 36 37 38 39 40 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.71521 0.79550 0.80568 0.82492 0.83133 1 1 C 1S 0.02590 0.00676 0.02054 -0.00018 0.03842 2 2S -0.67297 0.33996 0.72462 -0.00297 0.57176 3 2PX 0.26875 -0.41682 -0.36609 -0.00029 0.06571 4 2PY -0.10044 -0.31472 0.08337 -0.00005 0.00533 5 2PZ 0.00000 -0.00001 -0.00001 0.00962 0.00000 6 3S 1.83069 -1.03290 -1.33235 0.00225 -0.24681 7 3PX -0.65227 1.28676 1.40902 -0.00152 0.23604 8 3PY -0.16589 0.83182 0.57052 -0.00312 0.69528 9 3PZ -0.00005 0.00001 0.00011 0.13520 0.00084 10 4XX -0.07352 0.03634 -0.00938 -0.00046 0.07896 11 4YY 0.08122 -0.01194 0.14370 -0.00075 0.16663 12 4ZZ -0.04058 0.01707 0.00297 0.00025 -0.05155 13 4XY 0.07192 -0.03831 0.10203 0.00018 -0.04207 14 4XZ -0.00001 0.00002 0.00000 -0.09984 -0.00046 15 4YZ 0.00000 0.00000 0.00001 -0.03110 -0.00014 16 2 O 1S 0.00599 0.00283 0.02132 -0.00005 0.01207 17 2S 0.06681 0.31330 -0.29100 0.00087 -0.13748 18 2PX 0.18590 -0.03442 -0.16337 -0.00039 0.05316 19 2PY -0.36580 0.15559 -0.26718 0.00129 -0.27090 20 2PZ -0.00003 0.00019 -0.00016 -0.05671 -0.00035 21 3S -0.45889 -0.81082 -0.01111 0.00059 -0.25646 22 3PX -0.18826 -0.21429 -0.02652 -0.00032 0.12600 23 3PY 0.43009 -0.22792 0.70336 -0.00295 0.63962 24 3PZ 0.00005 -0.00018 0.00014 0.05807 0.00033 25 4XX -0.00178 0.08738 -0.08909 0.00028 -0.05435 26 4YY -0.07229 0.09705 -0.12650 0.00044 -0.08400 27 4ZZ 0.07689 0.12572 -0.08188 0.00037 -0.05605 28 4XY -0.02490 0.00194 0.01292 -0.00004 0.00862 29 4XZ -0.00001 0.00002 -0.00002 -0.02699 -0.00013 30 4YZ 0.00000 0.00000 0.00000 0.01427 0.00007 31 3 O 1S 0.00311 -0.00554 0.00548 0.00001 -0.00430 32 2S -0.13700 -0.06657 0.17654 0.00143 -0.24787 33 2PX -0.00653 -0.26225 0.12704 0.00070 -0.19205 34 2PY 0.04140 -0.18674 -0.19418 -0.00245 0.48243 35 2PZ 0.00004 -0.00017 0.00029 0.38293 0.00193 36 3S 0.20882 0.31008 -0.36526 -0.00252 0.48464 37 3PX 0.31986 0.40340 -0.44883 -0.00033 0.14631 38 3PY 0.00455 0.15112 0.07500 0.00318 -0.61376 39 3PZ 0.00000 0.00019 -0.00034 -0.38673 -0.00201 40 4XX 0.01815 0.00886 0.07827 0.00074 -0.13593 41 4YY -0.07651 -0.01965 0.05669 0.00042 -0.08261 42 4ZZ -0.02037 -0.01527 0.04631 0.00060 -0.10966 43 4XY 0.06540 0.01903 0.01944 0.00023 -0.05598 44 4XZ 0.00000 -0.00002 0.00002 0.02491 0.00012 45 4YZ 0.00000 -0.00001 0.00002 -0.00085 0.00001 46 4 O 1S -0.00263 -0.00413 -0.00605 0.00003 -0.00426 47 2S 0.07103 -0.37287 0.28157 0.00140 -0.30904 48 2PX -0.38647 -0.34344 0.06841 0.00024 -0.08403 49 2PY 0.25723 0.19066 0.03433 -0.00179 0.39599 50 2PZ -0.00003 -0.00005 0.00003 0.22474 0.00118 51 3S -0.40748 0.41090 -0.35501 -0.00271 0.56717 52 3PX 0.50354 0.63405 -0.13581 0.00031 -0.00008 53 3PY 0.07682 0.01212 -0.01480 0.00209 -0.47141 54 3PZ 0.00004 0.00003 -0.00001 -0.18307 -0.00097 55 4XX 0.00698 -0.17873 0.14213 0.00067 -0.15666 56 4YY -0.08848 -0.18385 -0.00288 0.00020 -0.03630 57 4ZZ 0.07122 -0.06827 0.11426 0.00053 -0.11779 58 4XY 0.04930 -0.05289 0.03114 0.00011 -0.02815 59 4XZ -0.00001 -0.00001 -0.00001 -0.00808 -0.00004 60 4YZ 0.00001 0.00000 0.00002 -0.00366 -0.00002 61 5 H 1S -0.68726 -0.28123 -0.43068 -0.00120 0.30054 62 2S 0.78765 -0.03490 0.28092 0.00103 -0.25686 63 6 C 1S -0.02609 0.03816 0.03625 -0.00002 0.00651 64 2S 0.07429 0.02785 -0.04486 -0.00055 0.15151 65 2PX 0.04795 -0.04756 0.18702 -0.00017 0.05670 66 2PY -0.04239 0.33327 -0.28476 0.00044 -0.09037 67 2PZ -0.00005 -0.00006 -0.00003 0.71140 0.00335 68 3S -0.55128 0.60737 0.88133 -0.00079 -0.00436 69 3PX -0.71520 0.95821 0.45103 -0.00139 0.25388 70 3PY -0.06430 -0.38224 0.84696 0.00001 -0.07125 71 3PZ 0.00025 -0.00001 -0.00015 -1.09980 -0.00548 72 4XX -0.02006 0.00081 0.09047 -0.00008 0.02212 73 4YY -0.01426 0.06459 -0.07595 0.00036 -0.02927 74 4ZZ 0.00188 -0.01073 0.02457 -0.00041 0.03863 75 4XY -0.04223 0.06707 -0.02712 -0.00021 0.02022 76 4XZ 0.00001 -0.00003 0.00001 0.17174 0.00083 77 4YZ 0.00001 0.00005 -0.00007 -0.06926 -0.00042 78 7 H 1S -0.14958 0.15158 0.38190 -0.63315 0.12219 79 2S -0.18647 0.38807 -0.30477 1.23087 0.03814 80 8 H 1S -0.15443 0.46366 -0.07319 0.00126 -0.15147 81 2S 0.11459 -0.52954 0.69434 -0.00185 0.15821 82 9 H 1S -0.14947 0.15111 0.38216 0.63169 0.12820 83 2S -0.18663 0.38921 -0.30568 -1.22997 0.02626 41 42 43 44 45 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.88157 0.88876 0.92057 0.95014 0.96730 1 1 C 1S 0.00001 -0.02199 -0.02294 0.00000 -0.00097 2 2S 0.00020 -0.18106 -0.55769 0.00006 0.17027 3 2PX -0.00001 -0.00143 0.14673 0.00008 0.11733 4 2PY 0.00009 -0.09087 0.08188 -0.00011 -0.24346 5 2PZ 0.20778 0.00010 -0.00004 0.11229 -0.00004 6 3S -0.00012 -0.14976 1.67278 -0.00042 -0.74453 7 3PX 0.00017 -0.22658 -0.60251 -0.00042 -0.48583 8 3PY -0.00023 0.58301 -0.50439 0.00067 0.67515 9 3PZ -0.50480 -0.00035 0.00000 -0.38419 0.00023 10 4XX -0.00001 -0.01158 -0.12971 0.00007 0.11463 11 4YY 0.00009 -0.09500 0.02511 -0.00008 -0.09579 12 4ZZ -0.00002 0.03018 0.03165 -0.00001 -0.00556 13 4XY 0.00001 0.00055 -0.02676 -0.00005 -0.09061 14 4XZ -0.00926 0.00003 0.00000 0.00090 0.00002 15 4YZ 0.00739 -0.00002 0.00000 -0.01743 -0.00002 16 2 O 1S 0.00000 0.00658 0.00009 0.00000 0.00760 17 2S -0.00013 0.08443 0.01506 0.00003 0.13454 18 2PX -0.00010 0.15672 0.03245 0.00004 0.00730 19 2PY -0.00021 0.30696 -0.10794 0.00014 0.29796 20 2PZ 0.06851 -0.00027 0.00000 -0.65665 0.00014 21 3S 0.00028 -0.35069 -0.05858 -0.00017 -0.34407 22 3PX 0.00010 -0.06158 0.11918 -0.00004 -0.05349 23 3PY 0.00037 -0.46824 0.16450 -0.00033 -0.62236 24 3PZ 0.03150 0.00037 -0.00001 0.86030 -0.00021 25 4XX -0.00006 0.06492 0.00145 0.00002 0.09726 26 4YY -0.00006 0.05806 -0.02840 0.00003 0.05985 27 4ZZ -0.00006 0.05444 0.03043 0.00002 0.06181 28 4XY 0.00001 -0.00834 0.01693 0.00000 0.02708 29 4XZ 0.01883 -0.00001 -0.00001 -0.00546 0.00002 30 4YZ -0.01820 -0.00001 0.00000 0.01645 -0.00001 31 3 O 1S 0.00000 -0.01506 0.00387 0.00000 0.00166 32 2S 0.00000 0.00277 0.08395 -0.00027 -0.35589 33 2PX 0.00007 -0.09339 0.00421 0.00009 0.00085 34 2PY 0.00009 -0.09022 0.02310 0.00018 0.34278 35 2PZ -0.35145 0.00004 -0.00012 0.52528 -0.00023 36 3S -0.00015 0.49669 -0.36398 0.00070 0.79734 37 3PX -0.00013 0.03111 0.21827 -0.00032 -0.35131 38 3PY -0.00014 0.25868 0.03144 -0.00027 -0.64050 39 3PZ 0.37494 -0.00005 0.00017 -0.68870 0.00028 40 4XX -0.00001 0.01778 0.06083 -0.00009 -0.19629 41 4YY -0.00003 0.03655 -0.04570 -0.00005 -0.01501 42 4ZZ 0.00000 -0.03536 0.06658 -0.00010 -0.13521 43 4XY -0.00002 0.01378 -0.01452 -0.00001 -0.03561 44 4XZ 0.02345 0.00003 -0.00001 0.01320 -0.00002 45 4YZ -0.01096 0.00002 -0.00002 0.03086 0.00001 46 4 O 1S 0.00000 -0.00202 0.01049 -0.00001 -0.01629 47 2S 0.00001 -0.29098 0.01887 0.00004 0.42941 48 2PX 0.00007 -0.17748 -0.02665 0.00010 0.29896 49 2PY 0.00013 -0.08741 0.03990 -0.00002 0.12405 50 2PZ -0.78223 -0.00040 0.00016 -0.33768 0.00018 51 3S 0.00001 0.49440 -0.13030 0.00010 -0.63091 52 3PX -0.00015 0.31840 0.09335 -0.00032 -0.71029 53 3PY -0.00021 0.13726 -0.11328 0.00007 -0.02266 54 3PZ 0.83130 0.00049 -0.00020 0.53826 -0.00032 55 4XX 0.00000 -0.10182 -0.01416 0.00003 0.14346 56 4YY 0.00001 -0.08224 0.06398 -0.00002 0.02622 57 4ZZ 0.00000 -0.09918 -0.00869 0.00001 0.17624 58 4XY 0.00001 -0.03851 0.00964 0.00003 0.05841 59 4XZ 0.01283 0.00000 0.00000 0.02063 -0.00002 60 4YZ 0.00041 0.00000 -0.00001 0.03542 0.00001 61 5 H 1S 0.00005 0.10404 0.23722 -0.00021 -0.64250 62 2S 0.00006 -0.28366 -0.10055 0.00025 0.93438 63 6 C 1S 0.00001 -0.00856 0.03419 0.00001 0.00948 64 2S -0.00008 -0.11832 -1.18383 -0.00031 -0.30860 65 2PX 0.00010 0.24314 0.39985 -0.00012 0.13111 66 2PY 0.00000 -0.52852 0.13581 0.00065 0.03607 67 2PZ 0.25156 -0.00021 -0.00020 -0.28346 0.00045 68 3S 0.00018 0.36736 1.85339 0.00078 0.80009 69 3PX -0.00017 -0.20077 -1.16013 0.00046 -0.04681 70 3PY 0.00036 0.41352 -0.24835 -0.00175 -0.51790 71 3PZ -0.18826 0.00054 0.00047 0.78077 -0.00117 72 4XX 0.00004 0.00090 -0.15867 -0.00007 -0.04128 73 4YY 0.00021 -0.18255 -0.01856 0.00010 0.00237 74 4ZZ -0.00026 0.16324 0.00726 -0.00007 0.01319 75 4XY -0.00013 0.03086 -0.09230 0.00004 0.03717 76 4XZ 0.06686 0.00015 -0.00001 -0.04329 0.00008 77 4YZ -0.08159 -0.00046 0.00006 0.00409 -0.00014 78 7 H 1S -0.30795 0.35163 0.46506 0.09321 0.15952 79 2S 0.50382 -0.64373 -1.12315 -0.52643 -0.18975 80 8 H 1S 0.00055 -0.78887 0.50728 0.00040 0.03665 81 2S -0.00047 1.07092 -0.94507 -0.00148 -0.56567 82 9 H 1S 0.30775 0.35256 0.46484 -0.09329 0.16001 83 2S -0.50362 -0.64468 -1.12260 0.52697 -0.19131 46 47 48 49 50 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.03471 1.04166 1.06643 1.14293 1.27391 1 1 C 1S 0.01352 -0.00004 0.00680 -0.00418 0.03332 2 2S 0.48767 -0.00117 -0.20554 -0.04963 0.21740 3 2PX -0.14570 0.00035 0.00765 0.01635 0.10314 4 2PY -0.02108 0.00024 -0.10308 -0.07186 -0.11725 5 2PZ 0.00046 0.15388 0.00026 -0.00003 0.00000 6 3S -2.19975 0.00280 2.81251 -0.09110 -0.91199 7 3PX 1.09707 -0.00323 0.17029 0.04351 -0.36960 8 3PY 0.77419 -0.00168 -0.60939 0.73371 0.14870 9 3PZ -0.00264 -0.92891 -0.00163 0.00015 -0.00017 10 4XX 0.13250 -0.00042 -0.01708 -0.01405 0.03899 11 4YY -0.05760 0.00009 0.09356 0.01400 0.10401 12 4ZZ -0.04516 0.00010 0.02648 0.00602 -0.09767 13 4XY 0.08748 -0.00019 -0.05148 -0.04297 -0.08912 14 4XZ 0.00012 0.02815 0.00000 -0.00001 0.00000 15 4YZ -0.00020 -0.06466 -0.00012 0.00004 -0.00017 16 2 O 1S -0.01117 0.00002 0.01457 -0.00708 -0.00962 17 2S -0.30180 0.00051 0.33514 -0.24781 0.03281 18 2PX 0.51176 -0.00182 0.05539 -0.54567 -0.36030 19 2PY -0.08037 0.00045 -0.16603 0.14097 -0.20730 20 2PZ -0.00198 -0.63972 -0.00094 0.00007 0.00004 21 3S 0.58299 -0.00051 -0.98448 0.16509 0.23444 22 3PX -0.85876 0.00284 -0.01077 0.92161 0.76027 23 3PY 0.03827 -0.00074 0.53645 -0.21654 0.22071 24 3PZ 0.00319 1.04987 0.00165 -0.00014 0.00006 25 4XX -0.09312 0.00024 0.02780 -0.08792 0.08232 26 4YY -0.03282 0.00004 0.04418 -0.12769 0.01355 27 4ZZ -0.14550 0.00022 0.17540 -0.00171 -0.13377 28 4XY -0.08422 0.00028 -0.00225 0.07189 0.01927 29 4XZ 0.00013 0.03532 0.00006 -0.00001 0.00002 30 4YZ 0.00015 0.05093 0.00010 -0.00002 0.00008 31 3 O 1S -0.01506 0.00003 0.00951 -0.00034 -0.01921 32 2S -0.39278 0.00120 0.07960 -0.10230 -0.39974 33 2PX 0.22670 -0.00024 -0.34584 0.27226 -0.31862 34 2PY 0.14347 -0.00084 0.21531 0.29996 -0.15763 35 2PZ -0.00185 -0.55690 -0.00083 0.00001 0.00003 36 3S 1.05007 -0.00297 -0.38472 0.67392 1.15134 37 3PX -0.67837 -0.00007 1.64210 -0.40217 0.87544 38 3PY -0.22258 0.00154 -0.51566 -0.44056 0.27971 39 3PZ 0.00319 0.97976 0.00155 0.00000 -0.00001 40 4XX -0.09740 0.00020 0.08542 0.03835 -0.15754 41 4YY -0.06070 0.00027 -0.05582 0.09718 -0.10054 42 4ZZ -0.17334 0.00050 0.05765 -0.18255 -0.07305 43 4XY 0.05796 -0.00020 0.00830 0.12750 -0.05041 44 4XZ 0.00003 0.01069 0.00004 0.00003 -0.00021 45 4YZ -0.00005 -0.02374 -0.00005 0.00002 -0.00001 46 4 O 1S -0.01182 -0.00001 0.03867 0.00123 -0.02949 47 2S -0.40885 0.00050 0.54963 -0.00492 -0.53946 48 2PX -0.07792 0.00032 -0.10355 -0.44617 0.15744 49 2PY -0.46445 0.00224 -0.50883 -0.16904 -0.32218 50 2PZ 0.00105 0.28453 0.00034 0.00003 -0.00002 51 3S 1.03699 -0.00110 -1.57134 0.39027 1.03306 52 3PX 0.01925 -0.00083 0.69486 0.63525 0.02559 53 3PY 0.65593 -0.00364 1.09039 0.39552 1.08039 54 3PZ -0.00186 -0.51204 -0.00060 -0.00007 0.00009 55 4XX -0.06335 0.00007 0.08465 0.20037 -0.26510 56 4YY -0.12749 0.00001 0.27049 -0.04259 -0.24803 57 4ZZ -0.13063 0.00017 0.16422 -0.14685 0.00612 58 4XY 0.02043 -0.00020 0.09292 -0.01317 -0.01047 59 4XZ -0.00017 -0.05198 -0.00009 0.00002 0.00009 60 4YZ -0.00014 -0.04518 -0.00007 0.00001 0.00010 61 5 H 1S 0.04217 -0.00023 0.07833 0.09072 -0.20811 62 2S -0.55390 0.00210 -0.33142 -0.77624 -0.96963 63 6 C 1S -0.01253 -0.00004 0.05331 -0.01129 -0.06188 64 2S -0.49482 0.00052 0.86041 -0.12362 -1.06379 65 2PX 0.06828 -0.00029 0.02518 0.11109 -0.17385 66 2PY 0.21996 -0.00069 -0.07996 -0.04201 -0.11072 67 2PZ 0.00089 0.11509 -0.00006 0.00005 -0.00006 68 3S 2.43568 -0.00400 -2.76905 0.64266 2.41218 69 3PX 0.59513 -0.00114 -0.38818 -0.05312 0.30940 70 3PY -0.36431 0.00147 0.18010 0.03704 0.15069 71 3PZ -0.00120 0.11772 0.00099 -0.00026 0.00036 72 4XX 0.05085 -0.00008 -0.03424 0.03132 -0.11632 73 4YY 0.00380 0.00008 0.03066 0.03601 -0.05405 74 4ZZ -0.10500 0.00000 0.12122 -0.07165 0.02824 75 4XY 0.02112 -0.00018 0.02920 -0.03265 0.08600 76 4XZ -0.00007 -0.02134 0.00004 -0.00007 0.00012 77 4YZ -0.00031 -0.09480 -0.00017 0.00015 -0.00013 78 7 H 1S -0.02106 -0.11540 0.23061 -0.05753 -0.21777 79 2S -0.05093 0.14898 0.23851 -0.09447 -0.38675 80 8 H 1S 0.07674 -0.00043 0.19288 0.04096 -0.24496 81 2S -0.85017 0.00217 0.65224 -0.20284 -0.22996 82 9 H 1S -0.02008 0.11459 0.23099 -0.05764 -0.21766 83 2S -0.05356 -0.14899 0.23883 -0.09471 -0.38651 51 52 53 54 55 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.32118 1.38045 1.41486 1.49407 1.53245 1 1 C 1S -0.00003 -0.00003 0.03085 -0.01213 -0.00002 2 2S -0.00045 -0.00044 0.31335 -0.26000 -0.00015 3 2PX 0.00016 0.00037 -0.29691 -0.01875 0.00000 4 2PY 0.00010 0.00003 -0.05709 -0.08717 0.00002 5 2PZ -0.06456 -0.06427 -0.00014 0.00001 -0.05549 6 3S 0.00214 0.00275 -2.27200 -0.45046 -0.00017 7 3PX -0.00212 -0.00387 2.96197 -2.10405 -0.00116 8 3PY -0.00026 0.00062 -0.58636 -0.08804 -0.00023 9 3PZ 0.12200 0.15145 0.00005 0.00017 0.02912 10 4XX -0.00006 -0.00006 0.08723 0.14344 -0.00001 11 4YY 0.00004 0.00006 -0.03917 -0.14565 -0.00001 12 4ZZ -0.00001 0.00000 -0.04132 -0.03008 0.00001 13 4XY 0.00002 0.00001 -0.06168 0.03403 0.00001 14 4XZ 0.55002 0.22190 0.00060 -0.00010 0.00687 15 4YZ -0.19492 0.49370 0.00049 -0.00011 0.25434 16 2 O 1S 0.00000 0.00001 -0.01677 -0.02296 -0.00002 17 2S 0.00008 0.00022 -0.18094 -0.01207 -0.00031 18 2PX -0.00009 -0.00029 0.12276 -0.07585 -0.00001 19 2PY 0.00000 -0.00007 -0.00668 -0.16693 0.00006 20 2PZ 0.05856 -0.08056 -0.00008 0.00001 -0.09190 21 3S -0.00022 -0.00079 0.78232 0.70991 0.00095 22 3PX 0.00055 0.00135 -0.87322 0.32500 0.00015 23 3PY 0.00006 0.00025 -0.16462 -0.23566 -0.00035 24 3PZ -0.07659 -0.17069 -0.00019 -0.00001 0.01316 25 4XX 0.00000 0.00007 -0.03024 0.17667 -0.00002 26 4YY 0.00000 0.00005 -0.03599 -0.02118 -0.00012 27 4ZZ 0.00004 0.00004 -0.09455 -0.21731 -0.00007 28 4XY 0.00005 0.00012 -0.10038 -0.04185 0.00003 29 4XZ 0.19864 -0.05995 -0.00001 -0.00001 -0.10851 30 4YZ -0.01910 -0.34029 -0.00044 0.00009 -0.22870 31 3 O 1S -0.00002 -0.00003 0.01312 -0.07998 -0.00004 32 2S -0.00028 -0.00062 0.32296 -1.27066 -0.00055 33 2PX 0.00017 0.00016 -0.29420 0.07622 -0.00001 34 2PY -0.00007 -0.00013 0.00346 -0.26396 -0.00010 35 2PZ 0.03477 0.04394 0.00007 0.00002 0.00284 36 3S 0.00068 0.00173 -0.87128 3.80690 0.00167 37 3PX -0.00055 -0.00089 1.29773 0.14279 0.00009 38 3PY 0.00029 0.00043 -0.12193 1.27318 0.00057 39 3PZ -0.21493 -0.07314 -0.00014 -0.00002 0.15963 40 4XX -0.00011 -0.00030 0.16231 -0.59410 -0.00013 41 4YY -0.00020 -0.00030 0.15420 -0.27286 -0.00020 42 4ZZ 0.00004 0.00008 -0.05430 -0.06913 -0.00008 43 4XY 0.00000 -0.00008 -0.01114 0.11706 0.00003 44 4XZ -0.27843 0.37589 0.00022 0.00012 -0.34080 45 4YZ 0.31829 0.07460 0.00025 0.00003 -0.50049 46 4 O 1S -0.00002 -0.00008 0.06451 0.03696 0.00001 47 2S -0.00037 -0.00128 1.01602 0.56220 0.00013 48 2PX 0.00005 0.00027 -0.18985 -0.05490 -0.00001 49 2PY -0.00004 -0.00026 0.13654 0.05912 0.00000 50 2PZ 0.01075 0.03034 -0.00001 -0.00003 0.03701 51 3S 0.00101 0.00327 -2.80652 -1.79916 -0.00050 52 3PX -0.00035 -0.00099 1.01182 0.73164 0.00025 53 3PY 0.00000 0.00071 -0.22898 -0.16913 0.00007 54 3PZ 0.05242 -0.11259 0.00008 0.00011 0.02735 55 4XX -0.00014 -0.00049 0.37276 0.30748 -0.00006 56 4YY -0.00014 -0.00050 0.41408 0.11741 0.00004 57 4ZZ -0.00003 -0.00005 0.01374 -0.01735 0.00010 58 4XY -0.00002 0.00010 -0.03288 -0.23983 -0.00002 59 4XZ 0.07370 -0.24185 -0.00013 -0.00007 0.52880 60 4YZ 0.16743 -0.12341 -0.00002 -0.00018 0.08893 61 5 H 1S 0.00005 -0.00019 0.11588 0.29826 0.00008 62 2S -0.00016 -0.00093 0.50831 0.35057 0.00001 63 6 C 1S 0.00008 0.00010 -0.09860 0.04368 0.00003 64 2S 0.00110 0.00122 -1.28320 0.35473 0.00052 65 2PX 0.00010 0.00001 -0.07899 -0.06796 0.00004 66 2PY -0.00005 0.00002 0.00182 -0.04474 -0.00001 67 2PZ 0.11110 0.04133 0.00010 0.00002 0.09671 68 3S -0.00420 -0.00538 4.88533 -2.03942 -0.00182 69 3PX -0.00118 -0.00127 1.18261 -0.42218 -0.00031 70 3PY -0.00024 -0.00141 0.92782 -0.46373 -0.00026 71 3PZ -0.05110 0.17075 0.00041 -0.00026 -0.14231 72 4XX 0.00005 -0.00003 -0.01867 -0.09340 0.00004 73 4YY 0.00043 0.00038 -0.06423 0.02156 0.00016 74 4ZZ -0.00034 -0.00021 -0.05180 0.10279 -0.00017 75 4XY -0.00024 -0.00016 0.05263 0.20924 -0.00013 76 4XZ -0.20315 -0.22977 -0.00042 0.00023 -0.16521 77 4YZ -0.34216 -0.23055 -0.00050 -0.00025 -0.12779 78 7 H 1S -0.09614 -0.09735 -0.35090 0.17937 -0.05683 79 2S 0.11656 -0.07177 -0.37860 0.14794 0.10346 80 8 H 1S 0.00041 0.00030 -0.28169 0.09119 0.00005 81 2S 0.00040 0.00003 -0.19914 0.04298 0.00014 82 9 H 1S 0.09654 0.09803 -0.35046 0.17932 0.05706 83 2S -0.11607 0.07260 -0.37841 0.14775 -0.10299 56 57 58 59 60 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.56372 1.72064 1.72675 1.75411 1.77493 1 1 C 1S -0.02041 0.03138 -0.00002 0.02216 0.00003 2 2S -0.09907 0.49001 -0.00032 0.70036 0.00063 3 2PX -0.07399 -0.20771 0.00006 -0.10505 -0.00016 4 2PY 0.02657 0.04167 0.00004 -0.13106 -0.00009 5 2PZ 0.00004 0.00000 0.00564 -0.00001 0.00027 6 3S -2.28607 -2.15735 0.00138 -1.70772 -0.00243 7 3PX -1.10751 1.80565 -0.00082 1.63219 0.00138 8 3PY -1.74303 2.08580 -0.00054 1.72682 0.00146 9 3PZ 0.00002 0.00029 -0.18095 0.00017 -0.23469 10 4XX -0.02266 -0.13163 0.00012 -0.41378 -0.00027 11 4YY -0.03383 0.00978 0.00000 0.21497 0.00001 12 4ZZ 0.05608 0.06530 -0.00013 0.13409 0.00023 13 4XY -0.11817 0.00768 -0.00002 -0.21426 -0.00009 14 4XZ -0.00010 -0.00012 -0.14007 -0.00007 0.04234 15 4YZ -0.00011 -0.00009 0.11321 -0.00003 0.09698 16 2 O 1S -0.07067 0.03411 0.00000 0.02203 0.00001 17 2S -1.47338 0.35511 0.00002 0.43450 0.00022 18 2PX 0.01795 -0.07971 0.00002 0.22967 0.00008 19 2PY 0.23028 0.05484 -0.00003 -0.01901 -0.00002 20 2PZ 0.00005 0.00006 -0.02043 0.00003 -0.05438 21 3S 4.53810 -1.68938 0.00010 -1.62689 -0.00084 22 3PX -0.09755 -0.01978 0.00008 -0.38121 -0.00024 23 3PY -1.44970 0.31679 0.00004 0.41575 0.00014 24 3PZ -0.00006 -0.00010 0.05227 -0.00004 0.09892 25 4XX -0.16478 -0.12045 0.00019 -0.05539 -0.00010 26 4YY -0.53474 0.19037 -0.00001 -0.01195 0.00005 27 4ZZ -0.25482 0.22072 -0.00020 0.28557 0.00019 28 4XY 0.04392 -0.06045 -0.00001 0.47610 0.00015 29 4XZ 0.00003 -0.00040 -0.39954 -0.00039 0.75291 30 4YZ 0.00012 0.00014 0.02994 0.00014 -0.31047 31 3 O 1S -0.03528 -0.01554 0.00000 -0.01014 -0.00002 32 2S -0.51553 -0.39888 0.00003 -0.34743 -0.00040 33 2PX -0.17102 0.26265 -0.00001 0.13066 0.00017 34 2PY -0.13401 0.04758 -0.00006 -0.08115 -0.00001 35 2PZ -0.00003 0.00003 -0.06456 0.00001 0.00246 36 3S 1.53808 1.22553 -0.00024 1.05202 0.00125 37 3PX 0.59714 -1.10886 0.00020 -0.21716 -0.00061 38 3PY 0.78523 0.06307 0.00005 0.06322 0.00017 39 3PZ 0.00004 -0.00009 0.20400 -0.00005 0.08747 40 4XX -0.04525 0.19295 -0.00002 -0.17838 -0.00006 41 4YY -0.37916 -0.62218 0.00011 -0.08696 -0.00030 42 4ZZ 0.03482 0.21886 -0.00009 0.09349 0.00017 43 4XY -0.13922 -0.06969 0.00000 -0.06837 -0.00004 44 4XZ 0.00007 -0.00002 -0.10525 -0.00004 0.04299 45 4YZ 0.00009 -0.00003 0.07560 0.00011 -0.15966 46 4 O 1S 0.00272 0.01135 0.00000 0.02400 0.00001 47 2S 0.04648 0.12624 -0.00005 0.25041 0.00018 48 2PX -0.00691 -0.08587 0.00002 -0.02528 -0.00004 49 2PY 0.00660 0.07196 -0.00001 -0.07506 0.00001 50 2PZ 0.00000 -0.00002 -0.00687 -0.00003 0.02266 51 3S -0.37706 -0.13068 0.00009 -0.75662 -0.00044 52 3PX 0.36262 0.12157 -0.00004 0.23843 0.00016 53 3PY 0.32291 -0.27182 0.00005 -0.01999 -0.00015 54 3PZ 0.00002 0.00001 -0.04211 0.00007 -0.04999 55 4XX -0.12019 -0.16149 0.00008 0.19664 0.00006 56 4YY 0.07236 0.21666 0.00004 -0.00815 0.00011 57 4ZZ 0.03351 0.05941 -0.00017 0.06871 -0.00001 58 4XY 0.20230 0.35216 -0.00017 -0.25803 -0.00007 59 4XZ -0.00016 -0.00006 -0.29417 -0.00002 -0.10131 60 4YZ 0.00002 0.00010 0.83297 -0.00012 0.37898 61 5 H 1S 0.01815 0.04416 0.00000 0.04557 0.00004 62 2S -0.26020 -0.04089 0.00000 0.15139 0.00012 63 6 C 1S -0.00109 -0.05386 0.00004 -0.06763 -0.00006 64 2S 0.28892 -0.39736 0.00039 -0.23034 -0.00033 65 2PX 0.02409 0.20649 -0.00007 0.24030 0.00022 66 2PY 0.12346 -0.03303 -0.00001 0.15805 0.00003 67 2PZ 0.00001 0.00008 0.00544 0.00005 -0.04930 68 3S -1.03595 3.08005 -0.00187 2.68516 0.00273 69 3PX -0.14479 0.93844 -0.00042 0.83478 0.00078 70 3PY -0.13236 0.33284 -0.00027 -0.08943 0.00025 71 3PZ -0.00028 -0.00077 0.03857 -0.00047 0.25378 72 4XX 0.09783 -0.28338 0.00005 -0.09756 -0.00025 73 4YY 0.02147 0.14256 0.00005 0.05409 -0.00021 74 4ZZ -0.11047 0.14065 -0.00011 0.04600 0.00047 75 4XY -0.25286 0.39211 -0.00005 -0.30317 0.00020 76 4XZ -0.00005 0.00014 -0.04805 -0.00017 0.25871 77 4YZ 0.00034 -0.00070 -0.03157 -0.00001 0.29504 78 7 H 1S -0.00147 -0.15144 -0.01297 -0.25140 -0.02507 79 2S 0.21695 -0.13863 0.00124 -0.00633 -0.07166 80 8 H 1S -0.02317 -0.25770 0.00009 -0.28603 -0.00027 81 2S 0.02839 -0.13031 0.00011 -0.26513 -0.00001 82 9 H 1S -0.00163 -0.15165 0.01327 -0.25152 0.02466 83 2S 0.21681 -0.13936 -0.00093 -0.00652 0.07132 61 62 63 64 65 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.80051 1.83186 1.95762 1.96040 2.00580 1 1 C 1S -0.03089 0.00759 0.00003 -0.01391 -0.01550 2 2S -0.21721 -0.05198 0.00074 -0.13662 -0.43788 3 2PX -0.04463 -0.02056 -0.00015 0.04350 0.08783 4 2PY 0.04490 -0.17493 -0.00012 0.01086 0.12580 5 2PZ 0.00003 -0.00003 -0.17300 0.00001 -0.00027 6 3S 1.82842 -0.59351 -0.00133 0.09487 0.62560 7 3PX 1.37231 0.19663 0.00068 -1.10106 0.02602 8 3PY 0.14012 -3.06951 0.00180 -1.54057 -0.17970 9 3PZ 0.00021 -0.00031 -0.62263 -0.00004 -0.00077 10 4XX 0.07855 0.17801 -0.00056 -0.05134 0.41214 11 4YY 0.20562 -0.37534 0.00009 0.06736 -0.01204 12 4ZZ -0.35157 0.29753 0.00056 0.01152 -0.51891 13 4XY -0.36478 -0.37093 0.00021 -0.02205 -0.17331 14 4XZ -0.00009 0.00011 0.27011 0.00000 0.00025 15 4YZ -0.00006 0.00002 0.17824 -0.00001 0.00025 16 2 O 1S 0.02550 -0.06019 0.00003 -0.03045 -0.00113 17 2S 0.27481 -0.68416 0.00006 -0.37579 0.15658 18 2PX 0.13166 0.04563 -0.00001 0.07903 0.03176 19 2PY -0.02863 -0.29426 0.00016 0.00606 -0.07344 20 2PZ 0.00003 -0.00004 -0.13665 0.00000 -0.00017 21 3S -1.32175 3.45699 -0.00106 1.73734 -0.30322 22 3PX -0.24385 -0.51046 0.00010 -0.10994 -0.08204 23 3PY 0.51433 -0.72500 0.00009 -0.41392 0.16166 24 3PZ -0.00006 0.00007 0.31553 -0.00001 0.00041 25 4XX 0.66710 -0.15657 0.00067 -0.36004 -0.32370 26 4YY 0.01166 -0.29890 0.00017 -0.10041 -0.08628 27 4ZZ -0.47626 0.07596 -0.00070 0.19446 0.45205 28 4XY 0.13833 0.01758 -0.00031 0.06794 0.33816 29 4XZ 0.00021 -0.00020 -0.32548 -0.00004 -0.00030 30 4YZ 0.00003 -0.00009 -0.29168 -0.00001 -0.00043 31 3 O 1S 0.04921 0.04645 -0.00001 0.02326 0.01176 32 2S 0.22285 0.67164 -0.00016 -0.42118 -0.13871 33 2PX 0.23343 0.15369 -0.00011 -0.29899 0.16212 34 2PY -0.11261 -0.00988 0.00026 -0.18811 -0.23073 35 2PZ 0.00003 -0.00004 -0.11561 -0.00004 -0.00017 36 3S -1.59558 -2.48268 0.00095 0.19302 -0.08083 37 3PX -0.19558 0.29765 -0.00048 0.56099 -0.07411 38 3PY -0.51919 -0.36297 -0.00027 0.35195 0.27108 39 3PZ -0.00011 0.00010 0.33662 0.00007 0.00049 40 4XX 0.32612 -0.06705 0.00024 0.34938 -0.08211 41 4YY 0.01765 0.38868 -0.00044 0.05018 0.13951 42 4ZZ -0.16593 0.11302 0.00013 -0.47009 -0.07634 43 4XY -0.08474 -0.04524 0.00020 0.24454 -0.14356 44 4XZ 0.00010 -0.00007 -0.25439 0.00010 -0.00039 45 4YZ -0.00013 0.00007 0.44228 0.00003 0.00065 46 4 O 1S -0.00723 -0.02095 0.00001 0.02424 -0.00079 47 2S -0.07986 -0.05483 -0.00012 -0.40058 0.07287 48 2PX -0.04801 -0.09363 0.00009 0.39719 -0.05733 49 2PY 0.00540 -0.05073 0.00006 0.09938 -0.01247 50 2PZ 0.00002 0.00000 0.00882 0.00004 0.00002 51 3S 0.44383 0.43092 0.00026 0.15403 -0.15096 52 3PX -0.07716 -0.20876 -0.00007 -0.31368 0.07506 53 3PY -0.00711 -0.00459 -0.00009 0.07467 -0.02117 54 3PZ -0.00005 -0.00003 -0.03745 -0.00002 -0.00007 55 4XX 0.01243 -0.13616 0.00022 0.39496 -0.20184 56 4YY 0.05572 -0.12584 -0.00031 -0.03835 0.31824 57 4ZZ -0.13429 0.18743 0.00002 -0.43908 -0.05993 58 4XY 0.12997 -0.13634 0.00010 0.02088 0.06588 59 4XZ 0.00007 0.00004 0.16894 0.00010 0.00023 60 4YZ -0.00011 0.00000 -0.10402 0.00001 -0.00015 61 5 H 1S -0.07957 -0.01338 0.00017 -0.09866 -0.14299 62 2S -0.24701 0.04511 -0.00025 0.16434 0.13532 63 6 C 1S 0.00192 0.00001 -0.00004 0.01833 0.01524 64 2S 0.40747 0.13298 0.00028 0.31675 -0.13484 65 2PX 0.15084 0.02027 0.00022 -0.01251 -0.07571 66 2PY 0.03691 -0.05737 0.00018 -0.03417 -0.10450 67 2PZ -0.00002 0.00000 -0.00126 -0.00002 -0.00006 68 3S -0.24902 -0.74028 0.00105 -1.64519 -0.15254 69 3PX -0.11604 -0.58348 0.00039 -0.66592 0.15827 70 3PY 0.01613 0.84653 -0.00020 0.16371 -0.07250 71 3PZ -0.00036 0.00043 0.59829 0.00008 0.00062 72 4XX -0.21910 -0.48034 -0.00040 -0.28284 0.27219 73 4YY 0.13267 0.14158 -0.00100 0.08508 0.18617 74 4ZZ 0.04443 0.34048 0.00134 0.17905 -0.44494 75 4XY 0.05568 0.33932 0.00016 0.16358 0.19390 76 4XZ 0.00014 0.00025 0.31227 0.00024 0.00038 77 4YZ -0.00024 -0.00046 0.64905 -0.00036 0.00132 78 7 H 1S 0.04559 -0.08075 -0.18060 0.02554 0.24447 79 2S 0.07288 -0.04945 -0.13979 0.03221 -0.03612 80 8 H 1S -0.05522 0.05764 0.00018 0.08302 -0.14902 81 2S 0.07494 0.36613 -0.00003 0.25269 0.03612 82 9 H 1S 0.04531 -0.08056 0.17992 0.02541 0.24479 83 2S 0.07271 -0.04958 0.13995 0.03209 -0.03567 66 67 68 69 70 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 2.18545 2.19043 2.20383 2.30094 2.37241 1 1 C 1S -0.00006 0.00661 0.04510 0.00000 0.08676 2 2S -0.00031 0.01871 0.11163 -0.00004 0.34688 3 2PX 0.00252 0.20682 -0.22926 -0.00007 0.46452 4 2PY 0.00163 0.12672 -0.12216 0.00001 -0.04932 5 2PZ -0.17038 0.00181 -0.00038 0.09430 -0.00026 6 3S -0.00458 -0.77878 -1.07330 -0.00003 -1.65135 7 3PX 0.01006 1.10653 0.24676 0.00001 1.94564 8 3PY -0.00775 -0.38356 1.14119 0.00008 0.42409 9 3PZ 0.01337 -0.00020 0.00017 0.06061 -0.00036 10 4XX -0.00117 -0.09277 0.07706 0.00001 -0.20415 11 4YY 0.00280 0.17421 -0.39005 -0.00001 -0.19090 12 4ZZ -0.00265 -0.15157 0.45754 0.00000 0.58156 13 4XY 0.00089 0.09744 0.09878 0.00003 -0.13054 14 4XZ -0.12446 0.00166 -0.00018 0.14956 -0.00153 15 4YZ -0.16328 0.00149 -0.00053 0.20453 0.00035 16 2 O 1S 0.00000 0.00248 0.00494 0.00000 -0.00211 17 2S -0.00380 -0.24645 0.45003 0.00002 0.23568 18 2PX 0.00101 0.08805 -0.07516 -0.00002 0.07274 19 2PY 0.00229 0.15467 -0.26627 0.00000 -0.15222 20 2PZ -0.03683 0.00038 -0.00007 0.00470 -0.00005 21 3S 0.00780 0.45204 -0.95873 -0.00007 -0.41034 22 3PX -0.00358 -0.36046 0.03045 0.00005 -0.51276 23 3PY -0.00209 -0.11136 0.30420 0.00001 0.26565 24 3PZ 0.15642 -0.00158 0.00035 -0.12282 0.00023 25 4XX 0.00015 0.08101 0.21724 -0.00003 0.33470 26 4YY -0.00208 -0.20692 0.00279 0.00001 -0.22681 27 4ZZ 0.00038 0.04160 -0.00817 0.00001 -0.05670 28 4XY 0.00282 0.34624 0.22829 -0.00001 0.31724 29 4XZ -0.12226 0.00109 -0.00035 0.02569 0.00052 30 4YZ -0.40795 0.00413 -0.00096 0.35142 -0.00043 31 3 O 1S 0.00010 0.01173 -0.00039 -0.00001 0.02209 32 2S 0.00230 0.13376 -0.30173 -0.00003 0.34594 33 2PX 0.00062 0.06340 -0.01511 0.00001 -0.17514 34 2PY 0.00058 0.03080 -0.08250 0.00001 0.02302 35 2PZ -0.01009 0.00016 0.00001 -0.06866 -0.00016 36 3S -0.00885 -0.64049 0.83403 0.00017 -1.05107 37 3PX 0.00187 -0.04853 -0.83307 -0.00007 0.16189 38 3PY -0.00320 -0.21638 0.42584 0.00003 -0.44083 39 3PZ 0.03172 -0.00055 -0.00008 0.30012 0.00077 40 4XX 0.00120 0.07096 -0.27092 -0.00012 0.07684 41 4YY -0.00108 -0.02900 0.41176 -0.00001 -0.12637 42 4ZZ 0.00082 0.05916 -0.12524 0.00008 0.15800 43 4XY -0.00091 -0.03024 0.23299 -0.00011 0.19175 44 4XZ -0.10157 0.00126 -0.00017 0.70364 -0.00043 45 4YZ 0.07358 -0.00117 0.00005 0.25884 0.00129 46 4 O 1S 0.00001 0.00091 -0.00335 0.00000 0.02001 47 2S 0.00108 0.04740 -0.21656 0.00002 0.01635 48 2PX -0.00054 -0.03934 0.03308 -0.00003 0.04436 49 2PY -0.00035 -0.01543 0.06839 -0.00001 0.03466 50 2PZ 0.00398 -0.00007 0.00001 0.07962 0.00006 51 3S -0.00160 -0.02580 0.50902 -0.00001 -0.21550 52 3PX 0.00087 0.03243 -0.18546 0.00007 -0.05058 53 3PY 0.00077 0.00245 -0.26851 0.00004 -0.29017 54 3PZ -0.00178 0.00008 -0.00001 -0.31144 -0.00024 55 4XX 0.00047 -0.02840 -0.35818 -0.00014 0.30524 56 4YY -0.00079 0.05482 0.57404 0.00000 -0.31708 57 4ZZ 0.00071 0.00494 -0.25177 0.00013 0.12384 58 4XY -0.00145 -0.01598 0.51518 -0.00006 0.21645 59 4XZ -0.02424 0.00012 -0.00010 0.74166 0.00049 60 4YZ -0.05126 0.00058 -0.00006 0.32190 0.00002 61 5 H 1S 0.00009 -0.03761 -0.21048 -0.00002 0.37044 62 2S -0.00035 -0.02539 0.04198 -0.00003 -0.03757 63 6 C 1S -0.00017 -0.02205 -0.01168 0.00000 -0.06468 64 2S -0.00124 -0.15758 -0.10845 -0.00008 -0.33298 65 2PX 0.00015 0.03529 0.01904 -0.00002 0.22349 66 2PY 0.00138 0.13827 0.03184 0.00002 0.07221 67 2PZ -0.12627 0.00139 -0.00025 -0.02554 -0.00009 68 3S 0.00778 1.10020 0.93564 0.00015 2.58906 69 3PX 0.00153 0.28875 0.28414 -0.00004 1.22334 70 3PY 0.01033 0.93524 -0.10613 0.00007 0.39917 71 3PZ -0.46924 0.00507 -0.00130 -0.05493 -0.00047 72 4XX 0.00438 0.39764 -0.00097 0.00010 0.48928 73 4YY -0.00850 -0.95350 -0.16461 0.00012 0.10887 74 4ZZ 0.00378 0.52115 0.16741 -0.00019 -0.66471 75 4XY 0.00361 0.37969 -0.27059 -0.00019 0.51622 76 4XZ 0.81796 -0.00795 0.00194 0.23136 -0.00056 77 4YZ -0.62118 0.00487 -0.00164 -0.08232 -0.00005 78 7 H 1S 0.63310 -0.29496 -0.14714 0.13172 0.13908 79 2S -0.05296 -0.05129 0.01922 -0.04112 -0.08547 80 8 H 1S 0.00766 0.75028 0.03557 0.00001 -0.22272 81 2S 0.00058 -0.00810 -0.18624 -0.00001 -0.06004 82 9 H 1S -0.63837 -0.28210 -0.15022 -0.13178 0.13898 83 2S 0.05180 -0.05256 0.01935 0.04104 -0.08574 71 72 73 74 75 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 2.40098 2.47400 2.65704 2.66704 2.76916 1 1 C 1S 0.00015 0.04084 -0.00018 0.08533 0.03673 2 2S 0.00059 -0.04832 0.00056 -0.31622 -0.62442 3 2PX 0.00080 0.09831 0.00071 -0.35922 -0.47547 4 2PY -0.00012 0.07897 -0.00118 0.58822 0.46315 5 2PZ 0.10793 0.00000 0.14721 0.00035 -0.00003 6 3S -0.00241 -0.87874 0.00217 -1.18805 -1.76710 7 3PX 0.00303 -0.52715 0.00124 -0.50823 -0.31919 8 3PY 0.00093 -0.10974 -0.00363 1.55134 0.27525 9 3PZ 0.21817 0.00005 0.22330 0.00058 -0.00004 10 4XX -0.00028 -0.28361 -0.00006 -0.03557 -0.55971 11 4YY -0.00035 -0.03547 0.00073 -0.29131 0.40469 12 4ZZ 0.00097 0.41163 -0.00108 0.55572 0.36379 13 4XY -0.00038 0.12901 0.00085 -0.29356 0.68930 14 4XZ 0.84335 0.00006 0.11091 0.00021 0.00004 15 4YZ -0.21549 -0.00003 0.97404 0.00218 -0.00024 16 2 O 1S -0.00001 0.00003 0.00004 -0.01909 -0.00813 17 2S 0.00054 -0.24920 -0.00146 0.60685 -0.36056 18 2PX 0.00011 -0.05742 0.00019 -0.07898 0.04895 19 2PY -0.00031 0.01213 0.00058 -0.22750 0.24450 20 2PZ 0.02677 0.00002 -0.02503 -0.00006 0.00001 21 3S -0.00100 0.72209 0.00288 -1.15669 0.68180 22 3PX -0.00075 0.13690 -0.00111 0.46929 -0.06383 23 3PY 0.00054 -0.24999 -0.00091 0.38305 -0.27542 24 3PZ -0.11819 -0.00004 -0.39214 -0.00088 0.00009 25 4XX 0.00049 0.11580 0.00038 -0.15349 0.06559 26 4YY -0.00033 0.01097 -0.00015 0.00857 -0.14698 27 4ZZ -0.00008 -0.12102 -0.00012 0.06162 -0.10605 28 4XY 0.00040 -0.02703 0.00100 -0.42579 0.09654 29 4XZ -0.27985 -0.00004 0.23124 0.00051 -0.00005 30 4YZ 0.20235 0.00003 0.82299 0.00184 -0.00019 31 3 O 1S 0.00004 -0.02762 -0.00003 0.00370 -0.08365 32 2S 0.00061 0.15240 0.00151 -0.74959 -0.90432 33 2PX -0.00032 -0.00463 -0.00027 0.11744 -0.02585 34 2PY 0.00002 0.13618 0.00018 -0.07497 0.02097 35 2PZ 0.07973 0.00001 0.03651 0.00009 -0.00001 36 3S -0.00175 0.13820 -0.00363 1.92076 3.34664 37 3PX 0.00038 -0.26937 0.00313 -1.34673 0.25536 38 3PY -0.00077 -0.11428 -0.00098 0.58964 1.50490 39 3PZ -0.42357 -0.00003 -0.03570 -0.00012 0.00012 40 4XX 0.00013 0.03825 -0.00053 0.25223 0.14293 41 4YY -0.00025 -0.16205 -0.00004 0.08155 0.49144 42 4ZZ 0.00025 0.03782 0.00034 -0.25877 -0.81634 43 4XY 0.00031 -0.31742 0.00169 -0.75628 -0.29849 44 4XZ 0.24355 0.00000 -0.46844 -0.00111 0.00017 45 4YZ -0.69148 -0.00004 0.06520 0.00015 0.00005 46 4 O 1S 0.00003 -0.03997 0.00001 0.00018 0.04576 47 2S 0.00006 -0.50059 0.00050 -0.14913 0.57319 48 2PX 0.00008 0.03833 -0.00001 -0.00269 -0.03140 49 2PY 0.00006 -0.12940 -0.00001 0.00595 0.03659 50 2PZ -0.02883 0.00001 -0.01475 -0.00004 -0.00001 51 3S -0.00045 1.43486 -0.00155 0.46382 -1.94376 52 3PX -0.00009 -0.51536 0.00090 -0.27099 1.11558 53 3PY -0.00055 0.85822 0.00038 -0.17780 -0.03153 54 3PZ 0.12586 -0.00010 0.09261 0.00019 0.00011 55 4XX 0.00068 -0.19116 -0.00073 0.27116 -0.44061 56 4YY -0.00073 0.68541 0.00050 -0.19221 0.07817 57 4ZZ 0.00024 -0.69057 0.00015 -0.02285 0.56854 58 4XY 0.00036 -0.54640 -0.00011 0.06043 -0.07396 59 4XZ -0.23964 0.00008 -0.20052 -0.00044 -0.00008 60 4YZ 0.02064 -0.00018 -0.12734 -0.00029 0.00006 61 5 H 1S 0.00078 -1.14859 -0.00007 0.06635 0.35277 62 2S -0.00007 -0.13101 0.00007 -0.01710 0.12192 63 6 C 1S -0.00011 -0.01306 0.00003 -0.01814 -0.02244 64 2S -0.00056 0.07439 -0.00031 0.13126 0.00649 65 2PX 0.00040 0.07479 -0.00036 0.16507 0.03511 66 2PY 0.00008 0.02953 -0.00003 0.03166 0.05316 67 2PZ 0.01316 -0.00001 0.00469 0.00005 0.00001 68 3S 0.00422 -0.08596 -0.00064 0.38794 0.45341 69 3PX 0.00209 0.08646 -0.00068 0.29767 0.29955 70 3PY 0.00023 -0.04905 0.00087 -0.24450 0.01945 71 3PZ 0.04600 -0.00014 -0.14894 -0.00055 -0.00006 72 4XX 0.00082 0.09076 -0.00080 0.40274 -0.12349 73 4YY 0.00066 0.09118 0.00107 -0.43024 0.19524 74 4ZZ -0.00157 -0.23770 -0.00014 -0.04599 -0.16714 75 4XY 0.00076 0.23519 0.00013 -0.08898 0.27505 76 4XZ 0.33723 -0.00001 0.32484 0.00070 -0.00013 77 4YZ 0.14013 0.00014 -0.12977 -0.00045 0.00021 78 7 H 1S 0.06850 0.09525 0.17043 -0.03711 0.05239 79 2S -0.07104 0.00762 -0.02224 0.06163 -0.00683 80 8 H 1S -0.00083 -0.06268 -0.00030 0.16767 -0.14726 81 2S -0.00009 -0.00924 0.00054 -0.20885 0.06903 82 9 H 1S -0.06763 0.09523 -0.17036 -0.03793 0.05263 83 2S 0.07069 0.00753 0.02189 0.06157 -0.00701 76 77 78 79 80 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 2.91708 3.04982 3.08809 3.53644 3.90982 1 1 C 1S -0.03927 0.02552 0.03295 0.03133 0.03947 2 2S -1.37566 -0.50748 0.05259 0.05173 -0.62656 3 2PX -0.30718 -0.12657 0.24182 0.08772 -0.01042 4 2PY -1.06780 -0.52379 -0.17137 0.16018 -0.01486 5 2PZ -0.00002 -0.00002 -0.00002 0.00001 0.00000 6 3S -1.45406 -1.07427 -0.10280 -0.30587 -2.40627 7 3PX -0.58465 0.20383 0.05743 -1.06009 -1.30531 8 3PY -1.13930 0.05231 -0.17173 0.55809 -0.77217 9 3PZ 0.00001 -0.00001 -0.00010 0.00004 0.00003 10 4XX 0.00951 0.65699 -0.44146 0.02816 0.17934 11 4YY -0.43057 -0.70289 0.69515 0.15743 0.58610 12 4ZZ 0.37984 0.32090 0.04985 0.13726 0.28975 13 4XY -0.31445 -0.06210 -0.99051 -0.04320 -0.17173 14 4XZ -0.00001 -0.00001 0.00001 -0.00002 -0.00002 15 4YZ 0.00000 -0.00004 0.00004 -0.00001 0.00001 16 2 O 1S -0.02939 -0.01320 0.04058 -0.02257 -0.33241 17 2S -0.83883 -0.00126 -0.14201 0.14655 -0.29726 18 2PX -0.01713 -0.09859 0.03959 -0.03322 0.02633 19 2PY -0.18465 -0.28632 0.02634 -0.01149 0.21785 20 2PZ 0.00000 -0.00001 -0.00001 0.00001 0.00001 21 3S 3.07410 0.69407 -0.07066 -0.12399 4.19147 22 3PX -0.37973 -0.24155 0.34841 0.41475 0.07937 23 3PY -1.76897 -0.46870 -0.04057 0.21466 -0.97534 24 3PZ -0.00007 0.00001 0.00004 -0.00001 -0.00003 25 4XX -0.53983 -0.07855 -0.08997 -0.08302 -1.21998 26 4YY 1.35861 0.43864 0.31047 -0.23320 -0.96756 27 4ZZ -0.57526 -0.17893 0.12865 0.03180 -1.09633 28 4XY 0.40913 0.43294 -0.61181 -0.10482 -0.09516 29 4XZ 0.00001 0.00001 -0.00001 -0.00002 0.00000 30 4YZ 0.00008 0.00000 0.00000 -0.00001 0.00000 31 3 O 1S 0.00445 -0.09120 0.01774 -0.19116 -0.39829 32 2S 0.13264 -0.50417 -0.29849 -0.10116 -0.29085 33 2PX -0.01261 0.02448 0.11428 0.07610 0.00472 34 2PY -0.03018 0.03112 -0.14112 -0.08015 -0.20349 35 2PZ 0.00000 0.00001 -0.00001 0.00000 -0.00001 36 3S -0.49154 2.39388 0.58329 1.86746 4.71619 37 3PX -0.49472 1.15703 1.37633 -0.49614 0.40033 38 3PY 0.06254 0.47470 0.24562 0.34442 1.01745 39 3PZ -0.00005 0.00012 0.00010 -0.00001 0.00008 40 4XX -0.32851 0.83872 0.01099 -0.47945 -1.38937 41 4YY 0.17146 -0.70805 0.12262 -0.60540 -1.22219 42 4ZZ 0.09294 -0.58779 -0.01281 -0.70548 -1.39380 43 4XY -0.28101 0.41775 0.88357 0.04920 0.08352 44 4XZ -0.00007 0.00012 0.00010 0.00003 0.00001 45 4YZ -0.00002 0.00004 0.00005 0.00001 0.00002 46 4 O 1S -0.05679 0.06759 0.03405 -0.44396 0.17729 47 2S -0.08451 0.53093 0.31277 0.12771 0.08915 48 2PX -0.03695 0.07525 0.05704 0.13118 -0.07333 49 2PY 0.02638 0.02909 0.02672 -0.08584 0.01457 50 2PZ -0.00001 0.00001 0.00000 0.00002 -0.00001 51 3S 0.81105 -2.13461 -1.30885 3.62617 -2.26897 52 3PX -0.46754 1.25140 0.86440 -0.42084 0.64613 53 3PY -0.32188 0.56475 0.34110 0.28759 0.10146 54 3PZ -0.00003 0.00014 0.00009 -0.00006 0.00008 55 4XX 0.13839 -0.49354 -0.52340 -1.35534 0.53245 56 4YY -0.25019 0.18763 0.32297 -1.41637 0.63267 57 4ZZ -0.26667 0.54580 0.26563 -1.60264 0.64613 58 4XY 0.28259 -0.64329 -0.20894 0.07210 0.05821 59 4XZ 0.00004 -0.00014 -0.00008 0.00003 -0.00001 60 4YZ 0.00003 -0.00007 -0.00001 0.00000 0.00001 61 5 H 1S 0.03562 0.01857 -0.04982 0.05323 0.02276 62 2S 0.15923 0.05911 -0.06375 -0.71099 0.19311 63 6 C 1S -0.01337 -0.01065 -0.05192 0.00539 -0.00168 64 2S 0.23715 -0.10707 0.11381 0.17889 0.19283 65 2PX 0.06039 -0.03661 0.20338 0.01072 0.01928 66 2PY 0.05265 -0.03817 0.07111 0.00645 0.05091 67 2PZ 0.00003 0.00001 -0.00006 0.00003 0.00007 68 3S -0.47290 0.58588 0.36059 -0.60228 -0.53688 69 3PX -0.14991 0.27486 0.31803 -0.17978 -0.15545 70 3PY 0.06764 -0.03060 0.14056 -0.34315 -0.11793 71 3PZ -0.00011 -0.00009 0.00027 -0.00011 -0.00023 72 4XX 0.03521 0.04922 0.36644 -0.01546 -0.05839 73 4YY -0.09880 -0.11204 -0.25672 -0.06239 -0.07012 74 4ZZ -0.09682 0.00977 -0.29057 -0.00426 0.00573 75 4XY 0.13789 -0.22443 0.19724 -0.03930 0.05549 76 4XZ 0.00000 0.00001 -0.00008 -0.00002 -0.00001 77 4YZ -0.00003 -0.00001 0.00001 0.00003 -0.00001 78 7 H 1S 0.04469 -0.05122 0.03469 0.02548 0.01052 79 2S 0.03872 0.03320 -0.01058 0.04981 0.07070 80 8 H 1S 0.07089 -0.01722 0.04920 0.03458 0.05760 81 2S -0.01311 -0.07042 0.07665 -0.11593 -0.09145 82 9 H 1S 0.04472 -0.05129 0.03473 0.02555 0.01064 83 2S 0.03854 0.03320 -0.01024 0.04970 0.07033 81 82 83 (A)--V (A)--V (A)--V EIGENVALUES -- 4.07061 4.13907 4.44498 1 1 C 1S -0.29087 -0.12296 -0.37480 2 2S 1.90429 0.35667 1.82800 3 2PX -0.24154 0.01676 -0.06760 4 2PY -0.02563 -0.13843 -0.13848 5 2PZ -0.00001 0.00000 -0.00001 6 3S 0.08384 -0.48439 0.21401 7 3PX -0.49946 0.10358 -1.35378 8 3PY 1.61625 -2.91321 -1.69735 9 3PZ 0.00012 -0.00011 -0.00003 10 4XX -1.18083 -0.24997 -1.67955 11 4YY -1.45162 -0.37299 -1.66818 12 4ZZ -1.04938 -0.37593 -1.17649 13 4XY 0.04202 0.11359 -0.14875 14 4XZ 0.00000 0.00000 0.00001 15 4YZ -0.00001 -0.00001 0.00000 16 2 O 1S 0.21655 -0.39874 -0.20821 17 2S 0.34123 -0.55126 -0.39831 18 2PX -0.10165 0.02047 -0.04043 19 2PY -0.28082 0.15388 -0.10915 20 2PZ 0.00000 0.00001 -0.00001 21 3S -2.82689 5.75930 3.68084 22 3PX 0.29156 -0.42619 -0.06506 23 3PY 0.36108 -1.29371 -1.24064 24 3PZ -0.00002 -0.00005 -0.00002 25 4XX 0.67874 -1.30791 -0.72970 26 4YY 0.83904 -1.08203 -0.17390 27 4ZZ 0.75476 -1.39689 -0.80972 28 4XY -0.00403 0.13553 0.06311 29 4XZ 0.00001 0.00001 -0.00001 30 4YZ 0.00001 0.00001 0.00002 31 3 O 1S -0.24462 0.27813 -0.00258 32 2S -0.41599 0.40235 -0.17953 33 2PX -0.01847 -0.12284 -0.08334 34 2PY -0.05057 0.14601 0.04006 35 2PZ 0.00001 0.00000 -0.00001 36 3S 3.54502 -3.81985 0.34513 37 3PX -0.49261 0.85232 0.25668 38 3PY 0.82719 -0.48220 0.55454 39 3PZ -0.00001 0.00000 0.00007 40 4XX -0.59950 0.88442 0.18865 41 4YY -0.59986 0.90892 0.22588 42 4ZZ -0.96040 1.01585 -0.12547 43 4XY -0.22511 0.07804 -0.12256 44 4XZ 0.00001 0.00001 -0.00001 45 4YZ 0.00002 0.00000 0.00002 46 4 O 1S 0.07503 -0.07774 -0.01708 47 2S 0.11806 -0.02674 0.06343 48 2PX -0.02185 0.01767 0.01833 49 2PY 0.01680 -0.00924 0.01163 50 2PZ -0.00001 0.00001 0.00001 51 3S -1.15190 0.94029 -0.06752 52 3PX 0.33666 -0.09754 0.20553 53 3PY -0.15269 0.26202 0.12418 54 3PZ 0.00005 -0.00002 0.00001 55 4XX 0.22402 -0.37798 -0.20902 56 4YY 0.22183 -0.20675 -0.01776 57 4ZZ 0.28364 -0.23566 -0.01105 58 4XY 0.07223 -0.13032 -0.06079 59 4XZ -0.00001 -0.00001 -0.00002 60 4YZ 0.00002 -0.00003 -0.00001 61 5 H 1S 0.12262 -0.14296 -0.03158 62 2S 0.21771 -0.28363 -0.04272 63 6 C 1S -0.27523 -0.27340 0.31854 64 2S 1.56237 1.66065 -1.66445 65 2PX 0.10921 -0.06026 0.15120 66 2PY 0.02618 -0.00546 0.07331 67 2PZ 0.00001 -0.00004 -0.00001 68 3S 1.47777 0.64578 -3.03342 69 3PX 0.09786 -0.42114 -0.56216 70 3PY -0.39435 0.56840 0.01370 71 3PZ -0.00011 0.00025 0.00005 72 4XX -0.83125 -1.13920 1.41464 73 4YY -1.08370 -0.99197 1.20468 74 4ZZ -1.07318 -1.05179 1.15096 75 4XY 0.00587 0.11510 0.18538 76 4XZ -0.00004 0.00004 0.00000 77 4YZ 0.00005 -0.00009 -0.00004 78 7 H 1S 0.08878 0.08209 -0.00161 79 2S -0.29495 -0.34116 0.32016 80 8 H 1S 0.06343 0.11513 0.00796 81 2S -0.47489 0.00362 0.43030 82 9 H 1S 0.08880 0.08205 -0.00163 83 2S -0.29494 -0.34114 0.32009 DENSITY MATRIX. 1 2 3 4 5 1 1 C 1S 2.05206 2 2S -0.07663 0.37922 3 2PX 0.01413 -0.03062 0.40976 4 2PY -0.00495 0.00809 0.04278 0.41618 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.29255 6 3S -0.11239 0.22151 -0.05408 -0.02499 0.00000 7 3PX 0.02540 -0.03440 0.06324 -0.00150 0.00000 8 3PY 0.02175 -0.03063 -0.00247 0.00905 -0.00001 9 3PZ 0.00000 0.00000 0.00000 -0.00001 0.14891 10 4XX -0.01430 -0.00751 -0.00055 -0.02119 0.00000 11 4YY -0.01564 -0.00370 0.00888 0.01323 0.00000 12 4ZZ -0.00928 -0.02137 -0.00625 -0.00523 0.00000 13 4XY -0.00196 0.00453 -0.01619 0.01608 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00946 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00965 16 2 O 1S 0.01264 -0.01377 -0.01374 -0.04674 0.00000 17 2S -0.02508 0.02911 0.03093 0.10522 0.00000 18 2PX 0.01799 -0.03857 0.08755 -0.14543 0.00000 19 2PY 0.10399 -0.23297 -0.12426 -0.35493 -0.00002 20 2PZ 0.00000 -0.00001 0.00000 -0.00001 0.31349 21 3S 0.00239 -0.06120 0.01755 0.00308 0.00001 22 3PX 0.00149 -0.00438 0.04380 -0.08025 0.00000 23 3PY 0.05576 -0.11428 -0.06615 -0.17505 -0.00001 24 3PZ 0.00000 -0.00001 0.00000 -0.00001 0.18973 25 4XX 0.00288 -0.00373 -0.00740 -0.00284 0.00000 26 4YY -0.00952 0.02072 0.01085 0.02043 0.00000 27 4ZZ 0.00308 -0.00376 -0.00218 -0.00531 0.00000 28 4XY -0.00256 0.00574 -0.01119 0.00869 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00347 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.02205 31 3 O 1S 0.00616 -0.00327 -0.03062 0.02035 0.00000 32 2S -0.01053 0.00432 0.07522 -0.04860 0.00000 33 2PX 0.05132 -0.10615 -0.15034 0.16654 0.00000 34 2PY -0.06079 0.13983 0.22417 -0.18401 -0.00002 35 2PZ 0.00000 0.00001 0.00001 -0.00001 0.18529 36 3S 0.01489 -0.06567 0.04669 0.01273 0.00000 37 3PX 0.01722 -0.03541 -0.06854 0.08210 0.00000 38 3PY -0.03708 0.07605 0.12329 -0.09703 -0.00001 39 3PZ 0.00000 0.00000 0.00001 0.00000 0.10388 40 4XX -0.00240 0.00473 -0.01170 -0.00579 0.00000 41 4YY -0.00547 0.01062 0.01637 -0.00333 0.00000 42 4ZZ 0.00292 -0.00372 -0.00236 0.00211 0.00000 43 4XY 0.00666 -0.01264 -0.00954 0.00784 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00899 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.01179 46 4 O 1S 0.00051 -0.00302 0.00203 0.00370 0.00000 47 2S -0.00002 0.00383 -0.01537 -0.01082 0.00000 48 2PX -0.01379 0.03267 0.09298 -0.03677 0.00000 49 2PY 0.00922 -0.03058 -0.02365 0.02519 0.00000 50 2PZ 0.00000 -0.00001 0.00000 0.00000 -0.09766 51 3S -0.01024 0.03563 0.02237 -0.01846 -0.00001 52 3PX -0.00945 0.01867 0.05972 -0.01753 0.00000 53 3PY 0.00597 -0.01899 -0.01234 0.03111 0.00000 54 3PZ 0.00000 -0.00001 0.00000 0.00000 -0.07282 55 4XX 0.00128 -0.00223 0.00047 -0.00150 0.00000 56 4YY 0.00158 -0.00471 -0.00832 0.00373 0.00000 57 4ZZ 0.00003 -0.00057 -0.00256 -0.00214 0.00000 58 4XY 0.00126 -0.00237 -0.00305 0.00248 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00203 60 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00301 61 5 H 1S 0.00682 -0.02079 -0.02493 0.01100 0.00000 62 2S 0.00968 -0.02573 -0.02471 -0.01352 0.00000 63 6 C 1S 0.01374 -0.02811 0.05384 0.02453 0.00000 64 2S -0.02838 0.05301 -0.10251 -0.04751 0.00000 65 2PX -0.07584 0.17143 -0.25521 -0.12483 0.00001 66 2PY -0.03027 0.06680 -0.11392 -0.03160 0.00000 67 2PZ 0.00000 -0.00001 0.00002 0.00001 0.04820 68 3S -0.00100 0.02103 -0.12470 -0.07888 0.00000 69 3PX -0.01549 0.04883 -0.13027 -0.06766 0.00000 70 3PY -0.00636 0.01609 -0.05472 0.00241 0.00001 71 3PZ 0.00001 -0.00002 0.00001 0.00002 0.01263 72 4XX -0.00602 0.01141 -0.00685 -0.00685 0.00000 73 4YY 0.00090 -0.00298 0.00440 0.00688 0.00000 74 4ZZ 0.00203 -0.00541 0.00789 0.00377 0.00000 75 4XY -0.00468 0.00980 -0.00912 0.00156 0.00000 76 4XZ 0.00000 0.00000 0.00000 0.00000 0.00618 77 4YZ 0.00000 0.00000 0.00000 0.00000 0.00401 78 7 H 1S 0.00827 -0.02352 0.02681 0.01143 0.01037 79 2S 0.01353 -0.03082 0.04160 0.01079 -0.00175 80 8 H 1S 0.00792 -0.02140 0.02979 0.01693 -0.00001 81 2S 0.01513 -0.03573 0.03318 0.05114 0.00001 82 9 H 1S 0.00827 -0.02352 0.02681 0.01143 -0.01036 83 2S 0.01355 -0.03084 0.04160 0.01078 0.00174 6 7 8 9 10 6 3S 0.16687 7 3PX -0.01153 0.03897 8 3PY -0.02213 -0.00786 0.02456 9 3PZ 0.00000 0.00000 -0.00001 0.07701 10 4XX -0.00060 0.00496 0.00146 0.00000 0.00302 11 4YY -0.00859 -0.00427 -0.00120 0.00000 -0.00223 12 4ZZ -0.00874 0.00214 0.00145 0.00000 0.00102 13 4XY 0.00584 0.00726 -0.00643 0.00000 0.00025 14 4XZ 0.00000 0.00000 0.00000 0.00545 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00589 0.00000 16 2 O 1S 0.02296 0.00507 0.00765 0.00000 0.00589 17 2S -0.06237 -0.01741 -0.03247 0.00000 -0.01364 18 2PX 0.00688 0.13678 -0.07568 0.00001 0.02594 19 2PY -0.13840 -0.02966 0.02556 -0.00001 0.01614 20 2PZ -0.00001 0.00001 -0.00005 0.17057 0.00000 21 3S -0.12783 -0.01430 -0.04400 0.00000 -0.01024 22 3PX 0.01688 0.08816 -0.05088 0.00000 0.01673 23 3PY -0.07051 -0.02184 0.01804 -0.00001 0.00741 24 3PZ -0.00001 0.00001 -0.00003 0.10458 0.00000 25 4XX -0.00080 -0.00178 0.00227 0.00000 0.00023 26 4YY 0.01310 0.00174 -0.00140 0.00000 -0.00088 27 4ZZ -0.00078 -0.00058 0.00106 0.00000 0.00030 28 4XY 0.00283 -0.00724 0.00286 0.00000 -0.00133 29 4XZ 0.00000 0.00000 0.00000 -0.00177 0.00000 30 4YZ 0.00000 0.00000 0.00000 -0.01176 0.00000 31 3 O 1S 0.03311 0.01965 -0.00403 0.00000 0.00058 32 2S -0.08476 -0.04814 0.01927 0.00000 -0.00059 33 2PX -0.05577 0.01076 0.04646 0.00000 0.00894 34 2PY 0.09529 0.01594 0.04686 0.00000 0.01711 35 2PZ 0.00000 -0.00002 0.00005 0.08990 0.00000 36 3S -0.15267 -0.08079 0.03573 -0.00001 -0.00948 37 3PX -0.01419 0.01068 0.01875 0.00000 0.00489 38 3PY 0.04849 -0.00015 0.03574 0.00000 0.00884 39 3PZ -0.00001 -0.00002 0.00004 0.04943 0.00000 40 4XX 0.00478 -0.00139 -0.00154 0.00000 0.00057 41 4YY 0.00646 0.00306 0.00230 0.00000 0.00096 42 4ZZ -0.00028 0.00202 -0.00163 0.00000 -0.00009 43 4XY -0.00756 -0.00009 0.00433 0.00000 0.00066 44 4XZ 0.00000 0.00000 0.00000 -0.00426 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00597 0.00000 46 4 O 1S -0.01490 0.00811 0.00970 0.00000 -0.00041 47 2S 0.03257 -0.02138 -0.02039 0.00000 0.00059 48 2PX 0.04263 0.00346 -0.07411 0.00000 -0.01370 49 2PY -0.04972 -0.01648 0.02733 0.00000 -0.00464 50 2PZ 0.00002 0.00001 -0.00002 -0.04248 0.00000 51 3S 0.06953 -0.02249 -0.03885 0.00000 -0.00409 52 3PX 0.02164 -0.00297 -0.04179 0.00000 -0.00849 53 3PY -0.03263 -0.01608 0.02357 0.00000 -0.00363 54 3PZ 0.00002 0.00001 -0.00002 -0.03152 0.00000 55 4XX -0.00425 0.00026 0.00646 0.00000 0.00169 56 4YY -0.00420 -0.00217 0.00046 0.00000 -0.00050 57 4ZZ 0.00000 0.00011 -0.00103 0.00000 -0.00015 58 4XY -0.00101 -0.00114 -0.00133 0.00000 -0.00023 59 4XZ 0.00000 0.00000 0.00000 -0.00122 0.00000 60 4YZ 0.00000 0.00000 0.00000 -0.00123 0.00000 61 5 H 1S -0.02414 0.00045 0.00668 0.00000 0.00083 62 2S -0.02338 0.01609 -0.01045 0.00000 0.00244 63 6 C 1S -0.00301 -0.00677 -0.00071 0.00000 -0.00629 64 2S 0.02429 0.00064 -0.00525 0.00000 0.01042 65 2PX 0.13960 -0.03225 -0.02721 0.00000 0.00017 66 2PY 0.06992 -0.01144 -0.00127 0.00000 0.00995 67 2PZ 0.00002 0.00001 -0.00001 0.00397 0.00000 68 3S 0.01616 0.02623 -0.00628 0.00000 0.01736 69 3PX 0.04738 -0.00625 -0.01150 0.00000 0.00263 70 3PY 0.02175 -0.00412 -0.00088 0.00000 0.00356 71 3PZ -0.00001 -0.00001 0.00001 -0.00484 0.00000 72 4XX 0.00795 -0.00206 -0.00121 0.00000 0.00005 73 4YY -0.00412 -0.00033 0.00069 0.00000 -0.00084 74 4ZZ -0.00394 0.00198 0.00075 0.00000 0.00048 75 4XY 0.00690 -0.00226 -0.00041 0.00000 -0.00041 76 4XZ 0.00000 0.00000 0.00000 0.00401 0.00000 77 4YZ 0.00000 0.00000 0.00000 0.00134 0.00000 78 7 H 1S -0.02238 0.01002 0.00548 -0.00543 0.00597 79 2S -0.02477 0.00509 0.00534 -0.00835 0.00233 80 8 H 1S -0.03574 0.00428 0.00087 0.00000 -0.00369 81 2S -0.04279 -0.00605 0.00541 0.00001 -0.00777 82 9 H 1S -0.02240 0.01002 0.00549 0.00543 0.00598 83 2S -0.02481 0.00508 0.00536 0.00833 0.00234 11 12 13 14 15 11 4YY 0.00317 12 4ZZ -0.00054 0.00169 13 4XY -0.00116 0.00024 0.00653 14 4XZ 0.00000 0.00000 0.00000 0.00126 15 4YZ 0.00000 0.00000 0.00000 -0.00037 0.00346 16 2 O 1S -0.01217 0.00449 -0.00544 0.00000 0.00000 17 2S 0.02298 -0.00994 0.00988 0.00000 0.00000 18 2PX -0.02225 0.00625 0.04429 0.00000 0.00000 19 2PY -0.00053 0.01498 -0.02377 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00563 0.03952 21 3S 0.02705 -0.00551 0.00901 0.00000 0.00000 22 3PX -0.01538 0.00313 0.03149 0.00000 0.00000 23 3PY 0.00064 0.00700 -0.01451 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00270 0.02782 25 4XX -0.00035 0.00040 -0.00062 0.00000 0.00000 26 4YY -0.00027 -0.00123 0.00102 0.00000 0.00000 27 4ZZ -0.00030 0.00037 -0.00066 0.00000 0.00000 28 4XY 0.00083 -0.00036 -0.00140 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00033 30 4YZ 0.00000 0.00000 0.00000 -0.00052 -0.00210 31 3 O 1S -0.00430 0.00285 0.01075 0.00000 0.00000 32 2S 0.00961 -0.00601 -0.02393 0.00000 0.00000 33 2PX -0.01417 0.00934 0.02392 0.00000 0.00000 34 2PY -0.01319 -0.00902 -0.02902 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.02407 -0.03711 36 3S 0.02040 -0.00449 -0.03444 0.00000 0.00000 37 3PX -0.00821 0.00394 0.01369 0.00000 0.00000 38 3PY -0.00635 -0.00530 -0.02027 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.01567 -0.02691 40 4XX -0.00081 0.00013 0.00111 0.00000 0.00000 41 4YY -0.00086 -0.00076 -0.00074 0.00000 0.00000 42 4ZZ -0.00009 0.00034 0.00094 0.00000 0.00000 43 4XY -0.00070 0.00085 0.00084 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 -0.00036 0.00048 45 4YZ 0.00000 0.00000 0.00000 0.00115 -0.00115 46 4 O 1S -0.00019 -0.00049 0.00012 0.00000 0.00000 47 2S -0.00020 0.00144 0.00024 0.00000 0.00000 48 2PX 0.01425 -0.00266 -0.00526 0.00000 0.00000 49 2PY 0.00765 -0.00168 -0.00730 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 -0.00056 0.00753 51 3S 0.00307 -0.00006 -0.00313 0.00000 0.00000 52 3PX 0.00908 -0.00180 -0.00534 0.00000 0.00000 53 3PY 0.00510 -0.00121 -0.00684 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 -0.00120 0.00733 55 4XX -0.00141 0.00010 -0.00027 0.00000 0.00000 56 4YY 0.00063 0.00016 0.00014 0.00000 0.00000 57 4ZZ 0.00011 0.00010 0.00012 0.00000 0.00000 58 4XY 0.00010 0.00025 0.00022 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 -0.00057 0.00049 60 4YZ 0.00000 0.00000 0.00000 -0.00019 0.00071 61 5 H 1S 0.00089 0.00017 0.00326 0.00000 0.00000 62 2S -0.00094 0.00141 0.00874 0.00000 0.00000 63 6 C 1S 0.00241 0.00063 -0.00634 0.00000 0.00000 64 2S -0.00627 -0.00187 0.01197 0.00000 0.00000 65 2PX -0.01051 -0.00235 0.01952 0.00000 0.00000 66 2PY -0.01470 0.00023 -0.00306 0.00000 0.00000 67 2PZ 0.00000 0.00000 0.00000 -0.01385 -0.00564 68 3S -0.01359 0.00176 0.02161 0.00000 0.00000 69 3PX -0.00689 0.00108 0.01242 0.00000 0.00000 70 3PY -0.00572 0.00070 -0.00028 0.00000 0.00001 71 3PZ 0.00000 0.00000 0.00000 -0.00637 -0.00693 72 4XX -0.00042 -0.00041 -0.00011 0.00000 0.00000 73 4YY 0.00102 -0.00010 0.00021 0.00000 0.00000 74 4ZZ -0.00012 0.00014 -0.00055 0.00000 0.00000 75 4XY -0.00022 -0.00035 0.00053 0.00000 0.00000 76 4XZ 0.00000 0.00000 0.00000 0.00091 0.00039 77 4YZ 0.00000 0.00000 0.00000 -0.00048 0.00006 78 7 H 1S -0.00194 0.00020 -0.00261 -0.00783 -0.00313 79 2S 0.00044 0.00047 -0.00571 -0.00705 0.00018 80 8 H 1S 0.00771 -0.00101 0.00619 0.00001 0.00000 81 2S 0.00984 -0.00048 0.00072 0.00000 0.00001 82 9 H 1S -0.00194 0.00020 -0.00262 0.00783 0.00313 83 2S 0.00044 0.00047 -0.00572 0.00705 -0.00019 16 17 18 19 20 16 2 O 1S 2.07858 17 2S -0.18095 0.49956 18 2PX -0.00724 0.00410 0.77034 19 2PY -0.04291 0.08638 -0.04498 0.60881 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.61211 21 3S -0.24692 0.59518 0.07781 0.27204 0.00004 22 3PX -0.00687 0.00649 0.51114 -0.05489 0.00000 23 3PY -0.03334 0.06395 -0.06319 0.32498 -0.00001 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.40745 25 4XX -0.01232 -0.00910 -0.00914 0.00610 0.00000 26 4YY -0.01035 -0.01115 0.00133 -0.04277 0.00000 27 4ZZ -0.01271 -0.00854 -0.00374 0.00595 0.00000 28 4XY 0.00035 0.00027 -0.03546 -0.00083 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00550 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.03668 31 3 O 1S -0.00046 0.00115 0.02385 -0.00875 0.00000 32 2S 0.00095 -0.00050 -0.04407 0.02303 0.00001 33 2PX 0.00009 0.00147 0.04514 -0.04182 0.00001 34 2PY 0.01191 -0.02591 -0.09307 0.10452 0.00002 35 2PZ 0.00000 0.00001 -0.00001 0.00000 -0.17947 36 3S -0.00429 0.01073 -0.20803 0.05038 -0.00002 37 3PX 0.00425 -0.00495 0.04774 -0.04226 0.00001 38 3PY 0.00459 -0.00791 -0.10996 0.07562 0.00001 39 3PZ 0.00000 0.00000 -0.00001 0.00000 -0.15587 40 4XX 0.00010 0.00034 0.00801 0.00373 0.00000 41 4YY -0.00024 0.00017 0.00212 -0.00492 0.00000 42 4ZZ -0.00038 0.00088 0.00673 -0.00067 0.00000 43 4XY 0.00103 -0.00196 -0.00215 0.00438 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00139 45 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00015 46 4 O 1S -0.00108 0.00219 0.01161 -0.00398 0.00000 47 2S 0.00176 -0.00444 -0.02836 0.01782 0.00000 48 2PX -0.00795 0.01920 0.01706 -0.03858 0.00001 49 2PY 0.01051 -0.02958 -0.10250 0.00254 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.03498 51 3S 0.00495 -0.00745 -0.07357 -0.00020 0.00001 52 3PX -0.00323 0.00964 -0.00807 -0.02370 0.00000 53 3PY 0.01059 -0.02396 -0.10301 -0.00491 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.04014 55 4XX -0.00039 0.00003 0.00247 0.00631 0.00000 56 4YY 0.00047 -0.00166 -0.00485 0.00023 0.00000 57 4ZZ -0.00067 0.00128 0.00171 0.00273 0.00000 58 4XY -0.00059 0.00144 0.00006 -0.00004 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00106 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00537 61 5 H 1S 0.00040 -0.00641 0.02747 -0.00541 -0.00001 62 2S -0.01008 0.01566 0.12634 0.00463 -0.00001 63 6 C 1S -0.00266 0.00572 -0.02524 -0.00773 0.00000 64 2S 0.00528 -0.01224 0.05443 0.01382 0.00000 65 2PX 0.00702 -0.01997 0.07955 0.02987 0.00000 66 2PY 0.01031 -0.02397 0.06053 0.02155 0.00001 67 2PZ 0.00000 0.00000 -0.00002 0.00000 -0.04900 68 3S 0.00817 -0.02685 0.18650 0.03823 0.00000 69 3PX 0.00220 -0.01066 0.08571 0.03548 -0.00004 70 3PY 0.00180 -0.00294 0.02823 0.00548 0.00008 71 3PZ 0.00000 0.00001 -0.00006 0.00001 -0.07237 72 4XX -0.00014 0.00025 0.00107 0.00098 0.00000 73 4YY -0.00103 0.00247 -0.00904 -0.00447 0.00001 74 4ZZ -0.00006 0.00046 0.00295 -0.00112 -0.00001 75 4XY -0.00020 0.00053 -0.00400 -0.00480 0.00000 76 4XZ 0.00000 0.00000 0.00000 0.00000 0.00982 77 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00238 78 7 H 1S 0.00147 -0.00245 0.01522 0.00231 -0.03858 79 2S -0.00172 0.00447 -0.00867 0.01149 -0.01255 80 8 H 1S -0.00477 0.01161 -0.03695 -0.01815 0.00004 81 2S -0.00546 0.01413 -0.08726 -0.02660 0.00009 82 9 H 1S 0.00147 -0.00246 0.01526 0.00232 0.03854 83 2S -0.00172 0.00447 -0.00868 0.01155 0.01246 21 22 23 24 25 21 3S 0.77740 22 3PX 0.04636 0.34198 23 3PY 0.15792 -0.05452 0.17744 24 3PZ 0.00003 -0.00001 -0.00001 0.27404 25 4XX -0.00967 -0.00616 0.00339 0.00000 0.00059 26 4YY -0.02551 0.00260 -0.02267 0.00000 -0.00027 27 4ZZ -0.00806 -0.00290 0.00300 0.00000 0.00038 28 4XY -0.00427 -0.02296 0.00142 0.00000 0.00043 29 4XZ 0.00000 0.00000 0.00000 -0.00355 0.00000 30 4YZ 0.00000 0.00000 0.00000 -0.02395 0.00000 31 3 O 1S -0.01110 0.01624 -0.00053 0.00000 0.00048 32 2S 0.02179 -0.02830 0.00376 0.00001 -0.00083 33 2PX -0.03417 0.04608 -0.01582 0.00000 0.00273 34 2PY -0.06265 -0.06834 0.08081 0.00001 -0.00041 35 2PZ -0.00004 0.00000 0.00001 -0.15932 0.00000 36 3S 0.03980 -0.14008 0.02064 -0.00001 0.00164 37 3PX -0.02834 0.04050 -0.02024 0.00001 0.00079 38 3PY -0.03202 -0.07690 0.05850 0.00001 0.00045 39 3PZ -0.00003 0.00000 0.00001 -0.13043 0.00000 40 4XX 0.00185 0.00610 0.00169 0.00000 -0.00004 41 4YY -0.00442 0.00156 -0.00131 0.00000 -0.00017 42 4ZZ 0.00192 0.00428 -0.00073 0.00000 -0.00006 43 4XY -0.00240 -0.00084 0.00271 0.00000 0.00044 44 4XZ 0.00000 0.00000 0.00000 0.00047 0.00000 45 4YZ 0.00000 0.00000 0.00000 -0.00172 0.00000 46 4 O 1S -0.00225 0.00737 -0.00295 0.00000 -0.00055 47 2S 0.00915 -0.01661 0.01166 0.00000 0.00127 48 2PX 0.05208 -0.00181 -0.03023 0.00000 -0.00493 49 2PY -0.03271 -0.06809 -0.00100 0.00000 0.00630 50 2PZ 0.00001 0.00000 0.00000 0.04762 0.00000 51 3S 0.00128 -0.05084 0.00448 0.00001 -0.00022 52 3PX 0.02730 -0.01298 -0.01764 0.00000 -0.00289 53 3PY -0.03472 -0.06792 -0.00152 0.00000 0.00415 54 3PZ 0.00001 0.00000 0.00000 0.04568 0.00000 55 4XX -0.00174 0.00252 0.00434 0.00000 0.00019 56 4YY -0.00041 -0.00297 -0.00050 0.00000 0.00050 57 4ZZ 0.00273 0.00089 0.00121 0.00000 -0.00007 58 4XY 0.00233 0.00010 -0.00015 0.00000 -0.00022 59 4XZ 0.00000 0.00000 0.00000 0.00082 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00464 0.00000 61 5 H 1S 0.00009 0.02087 -0.00744 0.00000 0.00277 62 2S 0.03907 0.08479 -0.00701 -0.00001 -0.00023 63 6 C 1S 0.00768 -0.01915 -0.00368 0.00000 -0.00076 64 2S -0.00980 0.04166 0.00439 0.00000 0.00082 65 2PX -0.01466 0.06679 0.00924 0.00000 0.00127 66 2PY -0.04512 0.05117 0.01631 0.00000 0.00256 67 2PZ -0.00001 -0.00001 0.00001 -0.03926 0.00000 68 3S -0.01126 0.12985 0.01162 -0.00001 0.00070 69 3PX 0.00298 0.06291 0.01293 -0.00003 0.00076 70 3PY -0.01087 0.02368 0.00479 0.00006 0.00116 71 3PZ 0.00000 -0.00004 0.00001 -0.05374 0.00000 72 4XX -0.00034 0.00134 0.00065 0.00000 0.00001 73 4YY 0.00211 -0.00632 -0.00229 0.00000 -0.00009 74 4ZZ -0.00005 0.00171 -0.00037 -0.00001 -0.00004 75 4XY -0.00209 -0.00173 -0.00219 0.00000 0.00005 76 4XZ 0.00000 0.00000 0.00000 0.00619 0.00000 77 4YZ 0.00000 0.00000 0.00000 0.00132 0.00000 78 7 H 1S -0.00550 0.00943 0.00278 -0.02793 0.00025 79 2S 0.00572 -0.00813 0.00817 -0.00720 0.00011 80 8 H 1S 0.02125 -0.02877 -0.01288 0.00003 -0.00113 81 2S 0.01654 -0.06187 -0.01471 0.00006 -0.00043 82 9 H 1S -0.00551 0.00946 0.00279 0.02789 0.00025 83 2S 0.00573 -0.00814 0.00820 0.00713 0.00011 26 27 28 29 30 26 4YY 0.00334 27 4ZZ -0.00018 0.00041 28 4XY 0.00012 0.00014 0.00184 29 4XZ 0.00000 0.00000 0.00000 0.00007 30 4YZ 0.00000 0.00000 0.00000 0.00034 0.00228 31 3 O 1S -0.00014 -0.00020 -0.00033 0.00000 0.00000 32 2S 0.00028 0.00118 0.00016 0.00000 0.00000 33 2PX -0.00042 -0.00037 0.00160 0.00000 0.00000 34 2PY 0.00076 0.00107 -0.00048 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00171 0.00359 36 3S -0.00314 0.00204 0.00722 0.00000 0.00000 37 3PX 0.00154 -0.00046 -0.00017 0.00000 0.00000 38 3PY -0.00050 0.00091 0.00227 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00140 0.00460 40 4XX -0.00022 0.00010 -0.00005 0.00000 0.00000 41 4YY 0.00070 -0.00021 -0.00039 0.00000 0.00000 42 4ZZ -0.00009 -0.00004 -0.00024 0.00000 0.00000 43 4XY -0.00061 0.00005 0.00015 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00012 0.00028 45 4YZ 0.00000 0.00000 0.00000 0.00004 -0.00030 46 4 O 1S 0.00026 -0.00052 -0.00029 0.00000 0.00000 47 2S -0.00170 0.00101 0.00092 0.00000 0.00000 48 2PX 0.00368 0.00101 -0.00127 0.00000 0.00000 49 2PY -0.00372 -0.00286 0.00111 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00304 0.00026 51 3S 0.00080 0.00185 0.00304 0.00000 0.00000 52 3PX 0.00250 0.00089 0.00007 0.00000 0.00000 53 3PY -0.00152 -0.00138 0.00262 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00205 -0.00045 55 4XX -0.00030 0.00001 -0.00016 0.00000 0.00000 56 4YY -0.00042 -0.00017 0.00010 0.00000 0.00000 57 4ZZ -0.00018 0.00005 0.00001 0.00000 0.00000 58 4XY 0.00007 0.00022 0.00024 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 -0.00013 0.00002 60 4YZ 0.00000 0.00000 0.00000 0.00005 -0.00019 61 5 H 1S -0.00218 -0.00209 -0.00283 0.00000 0.00000 62 2S -0.00221 -0.00153 -0.00594 0.00000 0.00000 63 6 C 1S 0.00062 -0.00063 0.00025 0.00000 0.00000 64 2S -0.00104 0.00020 -0.00079 0.00000 0.00000 65 2PX -0.00175 -0.00040 0.00214 0.00000 0.00000 66 2PY 0.00104 0.00055 0.00016 0.00000 0.00000 67 2PZ 0.00000 0.00000 0.00000 -0.00095 0.00140 68 3S -0.00340 0.00004 -0.00651 0.00000 0.00000 69 3PX -0.00294 -0.00016 -0.00126 0.00000 0.00000 70 3PY 0.00024 0.00004 0.00006 0.00000 0.00000 71 3PZ 0.00000 0.00000 0.00000 -0.00017 0.00325 72 4XX 0.00012 -0.00002 0.00015 0.00000 0.00000 73 4YY 0.00012 -0.00006 0.00031 0.00000 0.00000 74 4ZZ 0.00012 0.00001 -0.00029 0.00000 0.00000 75 4XY 0.00037 -0.00009 0.00045 0.00000 0.00000 76 4XZ 0.00000 0.00000 0.00000 -0.00005 -0.00063 77 4YZ 0.00000 0.00000 0.00000 -0.00008 -0.00020 78 7 H 1S 0.00026 0.00031 -0.00144 -0.00033 0.00171 79 2S -0.00041 0.00033 -0.00065 -0.00029 0.00074 80 8 H 1S -0.00050 -0.00035 0.00060 0.00000 0.00000 81 2S 0.00007 -0.00028 0.00289 0.00000 0.00000 82 9 H 1S 0.00026 0.00031 -0.00144 0.00033 -0.00171 83 2S -0.00041 0.00033 -0.00065 0.00029 -0.00074 31 32 33 34 35 31 3 O 1S 2.07920 32 2S -0.19030 0.54158 33 2PX 0.01004 -0.01763 0.47826 34 2PY 0.04406 -0.08870 -0.03541 0.69619 35 2PZ 0.00000 -0.00001 -0.00002 -0.00001 0.81573 36 3S -0.25773 0.63121 -0.04891 -0.22649 0.00002 37 3PX 0.00753 -0.01935 0.22907 -0.01356 -0.00003 38 3PY 0.02253 -0.04517 -0.00878 0.42052 0.00000 39 3PZ 0.00000 -0.00001 -0.00002 -0.00002 0.54851 40 4XX -0.01775 0.00304 0.01340 -0.00077 0.00000 41 4YY -0.01216 -0.00871 0.00027 0.03866 0.00000 42 4ZZ -0.01092 -0.01164 -0.00144 -0.00812 0.00000 43 4XY -0.00017 -0.00010 0.02845 -0.00177 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 -0.01292 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.03475 46 4 O 1S -0.00496 0.01462 -0.01379 -0.01702 0.00000 47 2S 0.01283 -0.03523 0.03893 0.03569 0.00000 48 2PX 0.02924 -0.06892 -0.34831 -0.15992 -0.00003 49 2PY 0.00036 -0.00941 -0.13629 -0.08465 -0.00001 50 2PZ 0.00000 0.00000 -0.00003 -0.00002 -0.06481 51 3S 0.04426 -0.11071 -0.05417 0.06563 -0.00001 52 3PX 0.00455 -0.01133 -0.20061 -0.09501 -0.00001 53 3PY -0.00609 0.00926 -0.06223 -0.03670 0.00000 54 3PZ 0.00000 0.00000 -0.00002 -0.00001 -0.07914 55 4XX -0.00612 0.01626 0.03239 0.02496 0.00001 56 4YY -0.00041 0.00086 -0.00590 -0.01854 0.00000 57 4ZZ 0.00075 -0.00136 -0.00433 -0.00578 0.00000 58 4XY -0.00352 0.00904 0.00831 -0.00919 0.00000 59 4XZ 0.00000 0.00000 0.00001 0.00000 -0.01643 60 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00939 61 5 H 1S 0.00019 -0.00494 -0.02043 -0.05883 0.00000 62 2S -0.00681 0.01544 -0.01447 -0.10513 0.00000 63 6 C 1S -0.00563 0.01286 -0.01608 0.00629 0.00000 64 2S 0.01162 -0.02653 0.03285 -0.01208 0.00000 65 2PX 0.02500 -0.06091 0.05473 -0.04438 0.00000 66 2PY -0.00285 0.01040 0.00894 -0.02065 -0.00001 67 2PZ 0.00000 0.00001 0.00000 0.00000 -0.03529 68 3S 0.02763 -0.06073 0.10207 -0.01295 0.00001 69 3PX 0.01172 -0.02811 0.05706 -0.04058 0.00004 70 3PY -0.00120 0.00086 0.00878 -0.03637 -0.00012 71 3PZ -0.00001 0.00002 -0.00002 -0.00003 0.02360 72 4XX -0.00108 0.00197 -0.00416 0.00302 0.00000 73 4YY -0.00008 -0.00029 0.00219 -0.00130 0.00000 74 4ZZ -0.00071 0.00215 -0.00081 0.00135 -0.00001 75 4XY 0.00101 -0.00263 0.00310 -0.00062 0.00000 76 4XZ 0.00000 0.00000 0.00000 0.00000 0.00839 77 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00266 78 7 H 1S -0.00499 0.01336 -0.00834 0.00754 -0.03202 79 2S -0.00816 0.02028 -0.02255 0.01042 -0.06916 80 8 H 1S 0.00551 -0.01526 0.01312 0.00160 0.00002 81 2S -0.00577 0.00692 0.00256 -0.03087 -0.00005 82 9 H 1S -0.00500 0.01339 -0.00837 0.00754 0.03199 83 2S -0.00818 0.02031 -0.02260 0.01041 0.06919 36 37 38 39 40 36 3S 0.81805 37 3PX -0.04393 0.11220 38 3PY -0.11372 -0.00436 0.25896 39 3PZ 0.00002 -0.00002 0.00000 0.37169 40 4XX -0.00281 0.00651 -0.00087 0.00000 0.00188 41 4YY -0.01777 0.00086 0.02272 0.00000 -0.00024 42 4ZZ -0.01181 -0.00029 -0.00535 0.00000 -0.00007 43 4XY 0.00029 0.01282 -0.00005 0.00000 0.00061 44 4XZ 0.00000 0.00000 0.00000 -0.00909 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.02267 0.00000 46 4 O 1S 0.03902 -0.00224 -0.00653 0.00000 -0.00664 47 2S -0.09355 0.00630 0.01386 0.00000 0.01706 48 2PX -0.04846 -0.16399 -0.10959 -0.00001 -0.00365 49 2PY 0.08275 -0.07625 -0.05058 0.00000 -0.01888 50 2PZ -0.00002 -0.00001 -0.00002 -0.06817 0.00000 51 3S -0.18229 -0.03679 0.03056 -0.00001 0.01737 52 3PX 0.00609 -0.09545 -0.06343 0.00000 -0.00133 53 3PY 0.07095 -0.03751 -0.01818 0.00000 -0.01101 54 3PZ -0.00001 0.00000 -0.00001 -0.07134 0.00000 55 4XX 0.01126 0.01531 0.01607 0.00000 0.00088 56 4YY 0.00792 -0.00396 -0.01136 0.00000 -0.00069 57 4ZZ 0.00006 -0.00178 -0.00343 0.00000 -0.00019 58 4XY 0.00925 0.00403 -0.00499 0.00000 0.00106 59 4XZ 0.00000 0.00000 0.00000 -0.01011 0.00000 60 4YZ 0.00000 0.00000 0.00000 -0.00723 0.00000 61 5 H 1S 0.01655 -0.01507 -0.04114 0.00000 -0.00516 62 2S 0.02446 -0.00499 -0.07165 0.00000 -0.00285 63 6 C 1S 0.02480 -0.01019 0.00534 0.00000 -0.00224 64 2S -0.04937 0.01920 -0.00965 0.00000 0.00427 65 2PX -0.12720 0.03327 -0.03518 -0.00001 0.01400 66 2PY 0.00418 0.01233 -0.01452 -0.00001 0.00131 67 2PZ 0.00000 0.00001 0.00000 -0.02688 0.00000 68 3S -0.11627 0.05651 -0.01706 0.00000 0.00631 69 3PX -0.06252 0.03089 -0.03007 0.00002 0.00702 70 3PY 0.00597 0.00747 -0.02237 -0.00008 -0.00015 71 3PZ 0.00004 -0.00001 -0.00001 0.01773 0.00000 72 4XX -0.00040 -0.00158 0.00148 0.00000 0.00040 73 4YY 0.00173 0.00050 -0.00018 0.00000 -0.00011 74 4ZZ 0.00346 -0.00028 0.00081 0.00000 -0.00046 75 4XY -0.00397 0.00180 -0.00022 0.00000 0.00037 76 4XZ 0.00000 0.00000 0.00000 0.00530 0.00000 77 4YZ 0.00000 0.00000 0.00000 -0.00212 0.00000 78 7 H 1S 0.02322 -0.00317 0.00521 -0.02241 -0.00269 79 2S 0.03553 -0.01169 0.00788 -0.04835 -0.00304 80 8 H 1S -0.01439 0.00203 0.00284 0.00001 0.00053 81 2S 0.03410 -0.00491 -0.01297 -0.00004 -0.00157 82 9 H 1S 0.02328 -0.00320 0.00522 0.02239 -0.00269 83 2S 0.03561 -0.01173 0.00789 0.04838 -0.00304 41 42 43 44 45 41 4YY 0.00277 42 4ZZ -0.00026 0.00060 43 4XY 0.00007 -0.00020 0.00221 44 4XZ 0.00000 0.00000 0.00000 0.00105 45 4YZ 0.00000 0.00000 0.00000 -0.00035 0.00167 46 4 O 1S 0.00036 0.00150 -0.00348 0.00000 0.00000 47 2S -0.00018 -0.00304 0.00892 0.00000 0.00000 48 2PX -0.01366 0.00665 -0.02517 0.00000 0.00000 49 2PY 0.00379 -0.00074 0.00468 0.00000 0.00000 50 2PZ 0.00000 0.00001 0.00000 0.02763 0.00621 51 3S -0.00093 -0.00121 0.00105 0.00000 0.00000 52 3PX -0.00872 0.00320 -0.01468 0.00000 0.00000 53 3PY 0.00255 -0.00124 0.00385 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.02029 0.00317 55 4XX 0.00154 -0.00090 0.00208 0.00000 0.00000 56 4YY -0.00055 0.00001 0.00068 0.00000 0.00000 57 4ZZ -0.00048 0.00024 -0.00054 0.00000 0.00000 58 4XY -0.00111 0.00000 -0.00009 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 -0.00062 -0.00103 60 4YZ 0.00000 0.00000 0.00000 0.00094 -0.00009 61 5 H 1S 0.00212 -0.00061 0.00633 0.00000 0.00000 62 2S -0.00288 0.00166 0.00070 0.00000 0.00000 63 6 C 1S 0.00028 -0.00036 -0.00077 0.00000 0.00000 64 2S -0.00061 0.00009 0.00122 0.00000 0.00000 65 2PX -0.00383 -0.00023 0.00083 0.00000 0.00000 66 2PY -0.00059 0.00186 -0.00170 0.00000 0.00000 67 2PZ 0.00000 0.00000 0.00000 -0.00114 -0.00128 68 3S 0.00071 0.00139 0.00513 0.00000 0.00000 69 3PX -0.00251 0.00039 0.00263 0.00000 0.00000 70 3PY -0.00146 0.00139 -0.00031 0.00000 0.00000 71 3PZ 0.00000 0.00000 0.00000 -0.00205 0.00023 72 4XX 0.00009 -0.00010 -0.00043 0.00000 0.00000 73 4YY -0.00007 -0.00013 0.00026 0.00000 0.00000 74 4ZZ 0.00019 0.00010 -0.00005 0.00000 0.00000 75 4XY 0.00000 -0.00005 0.00004 0.00000 0.00000 76 4XZ 0.00000 0.00000 0.00000 -0.00028 0.00043 77 4YZ 0.00000 0.00000 0.00000 -0.00008 -0.00006 78 7 H 1S 0.00099 0.00053 -0.00047 0.00006 -0.00137 79 2S 0.00064 0.00026 -0.00101 0.00163 -0.00257 80 8 H 1S -0.00016 -0.00125 0.00200 0.00000 0.00000 81 2S -0.00204 -0.00107 0.00179 0.00000 0.00000 82 9 H 1S 0.00099 0.00053 -0.00047 -0.00006 0.00136 83 2S 0.00064 0.00026 -0.00101 -0.00163 0.00257 46 47 48 49 50 46 4 O 1S 2.07849 47 2S -0.18949 0.54749 48 2PX -0.04291 0.08540 0.47008 49 2PY 0.01953 -0.03792 -0.11605 0.61149 50 2PZ -0.00001 0.00001 -0.00005 0.00001 0.89697 51 3S -0.24416 0.59488 0.23236 -0.13579 0.00005 52 3PX -0.02987 0.06340 0.28031 -0.08837 -0.00004 53 3PY 0.01127 -0.02245 -0.08441 0.34819 0.00001 54 3PZ -0.00001 0.00001 -0.00004 0.00001 0.64674 55 4XX -0.01422 -0.00283 -0.04010 -0.00701 0.00000 56 4YY -0.02015 0.01110 -0.00389 0.04111 0.00000 57 4ZZ -0.01063 -0.01076 0.00606 -0.00501 -0.00001 58 4XY -0.00167 0.00349 0.00834 -0.03088 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 -0.02874 60 4YZ 0.00000 0.00000 0.00000 -0.00001 0.02821 61 5 H 1S -0.02822 0.06839 -0.08402 0.31062 -0.00003 62 2S 0.02019 -0.05058 -0.02310 0.12431 -0.00002 63 6 C 1S -0.00011 -0.00084 0.01435 0.00598 0.00000 64 2S -0.00081 0.00319 -0.02698 -0.01478 0.00000 65 2PX -0.00203 0.01039 -0.07477 -0.02729 -0.00001 66 2PY 0.00339 -0.00470 0.00275 -0.00145 0.00000 67 2PZ 0.00000 0.00000 0.00001 0.00001 0.01187 68 3S 0.01273 -0.02705 -0.09291 -0.02458 -0.00003 69 3PX 0.00534 -0.00871 -0.06360 -0.00743 -0.00002 70 3PY 0.00406 -0.00814 0.00354 0.01137 0.00004 71 3PZ 0.00000 0.00000 0.00002 0.00003 -0.03661 72 4XX -0.00008 0.00040 0.00081 -0.00128 0.00000 73 4YY -0.00007 0.00006 -0.00184 0.00120 0.00000 74 4ZZ 0.00015 -0.00052 0.00270 -0.00035 0.00000 75 4XY 0.00021 -0.00031 -0.00380 -0.00005 0.00000 76 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00523 77 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00030 78 7 H 1S 0.00104 -0.00318 0.01831 0.00157 0.01680 79 2S -0.00007 -0.00072 0.02602 0.00532 0.04680 80 8 H 1S -0.00165 0.00240 -0.01722 0.00095 -0.00001 81 2S -0.00061 0.00032 -0.00363 0.02704 0.00001 82 9 H 1S 0.00104 -0.00319 0.01834 0.00157 -0.01678 83 2S -0.00007 -0.00072 0.02607 0.00533 -0.04679 51 52 53 54 55 51 3S 0.71204 52 3PX 0.15159 0.17035 53 3PY -0.08050 -0.05912 0.20232 54 3PZ 0.00003 -0.00004 0.00001 0.46773 55 4XX -0.01378 -0.02275 -0.00214 0.00000 0.00446 56 4YY 0.00486 -0.00325 0.02312 0.00000 -0.00075 57 4ZZ -0.00896 0.00336 -0.00327 -0.00001 -0.00048 58 4XY 0.00769 0.00661 -0.01722 0.00000 0.00011 59 4XZ 0.00000 0.00000 0.00000 -0.02001 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.02067 0.00000 61 5 H 1S 0.00566 -0.05962 0.17319 -0.00002 -0.00064 62 2S -0.09167 -0.02135 0.06154 -0.00002 -0.00205 63 6 C 1S 0.00496 0.00938 0.00509 0.00000 -0.00079 64 2S -0.00483 -0.01914 -0.01211 0.00000 0.00148 65 2PX -0.00682 -0.05479 -0.02661 0.00000 0.00222 66 2PY -0.02907 0.00636 -0.00674 0.00000 0.00042 67 2PZ -0.00001 0.00001 0.00001 0.00842 0.00000 68 3S -0.06132 -0.06371 -0.02372 -0.00002 0.00691 69 3PX -0.03184 -0.04416 -0.01135 -0.00002 0.00327 70 3PY -0.02198 0.00375 0.00361 0.00004 -0.00074 71 3PZ 0.00000 0.00002 0.00002 -0.02851 0.00000 72 4XX 0.00048 0.00050 -0.00115 0.00000 -0.00003 73 4YY 0.00101 -0.00119 0.00145 0.00000 0.00003 74 4ZZ -0.00073 0.00208 -0.00013 0.00000 0.00001 75 4XY -0.00078 -0.00245 0.00007 0.00000 0.00012 76 4XZ 0.00000 0.00000 0.00000 -0.00390 0.00000 77 4YZ 0.00000 0.00000 0.00000 -0.00011 0.00000 78 7 H 1S -0.00501 0.01392 0.00128 0.01233 -0.00023 79 2S 0.00155 0.01878 0.00419 0.03570 -0.00092 80 8 H 1S 0.01364 -0.01403 0.00431 -0.00001 0.00039 81 2S 0.00904 -0.00310 0.02185 0.00001 -0.00136 82 9 H 1S -0.00502 0.01395 0.00127 -0.01232 -0.00023 83 2S 0.00155 0.01881 0.00420 -0.03569 -0.00092 56 57 58 59 60 56 4YY 0.00354 57 4ZZ -0.00038 0.00053 58 4XY -0.00176 0.00031 0.00199 59 4XZ 0.00000 0.00000 0.00000 0.00135 60 4YZ 0.00000 0.00000 0.00000 -0.00074 0.00097 61 5 H 1S 0.02383 -0.00470 -0.01569 0.00000 0.00000 62 2S 0.00931 0.00051 -0.00578 0.00000 0.00000 63 6 C 1S -0.00008 -0.00030 -0.00003 0.00000 0.00000 64 2S -0.00036 0.00009 0.00017 0.00000 0.00000 65 2PX 0.00085 0.00140 -0.00001 0.00000 0.00000 66 2PY 0.00159 0.00171 0.00057 0.00000 0.00000 67 2PZ 0.00000 0.00000 0.00000 0.00084 0.00050 68 3S -0.00131 0.00029 -0.00079 0.00000 0.00000 69 3PX 0.00099 0.00075 -0.00023 0.00000 0.00000 70 3PY 0.00186 0.00095 0.00010 0.00000 0.00000 71 3PZ 0.00000 0.00000 0.00000 0.00103 -0.00161 72 4XX -0.00007 0.00009 -0.00001 0.00000 0.00000 73 4YY 0.00002 -0.00012 0.00000 0.00000 0.00000 74 4ZZ -0.00008 -0.00001 0.00005 0.00000 0.00000 75 4XY 0.00004 0.00001 -0.00003 0.00000 0.00000 76 4XZ 0.00000 0.00000 0.00000 -0.00006 -0.00019 77 4YZ 0.00000 0.00000 0.00000 0.00007 0.00003 78 7 H 1S -0.00022 -0.00002 0.00017 0.00044 0.00063 79 2S -0.00001 0.00004 0.00015 0.00019 0.00196 80 8 H 1S -0.00071 -0.00113 -0.00031 0.00000 0.00000 81 2S 0.00164 -0.00092 -0.00028 0.00000 0.00000 82 9 H 1S -0.00022 -0.00002 0.00017 -0.00044 -0.00063 83 2S -0.00001 0.00004 0.00015 -0.00019 -0.00196 61 62 63 64 65 61 5 H 1S 0.18623 62 2S 0.07506 0.06543 63 6 C 1S -0.00166 -0.00454 2.05063 64 2S 0.00238 0.00960 -0.05259 0.30007 65 2PX 0.00860 0.02169 0.00566 -0.00976 0.38242 66 2PY 0.00807 0.02592 0.00322 -0.00417 -0.01638 67 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 3S 0.01220 0.03434 -0.19004 0.29569 0.03326 69 3PX 0.01277 0.02382 -0.00128 -0.00334 0.18524 70 3PY 0.00969 0.01730 0.00228 -0.00700 -0.01565 71 3PZ 0.00001 0.00000 0.00000 -0.00001 -0.00002 72 4XX -0.00045 0.00029 -0.01671 -0.00413 0.01175 73 4YY -0.00019 -0.00198 -0.01889 0.00022 -0.00012 74 4ZZ -0.00032 0.00029 -0.01934 0.00130 -0.01629 75 4XY 0.00013 -0.00035 0.00132 -0.00269 0.01282 76 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00001 77 4YZ 0.00000 0.00000 0.00000 0.00000 0.00002 78 7 H 1S -0.00060 0.00283 -0.05392 0.10452 -0.12907 79 2S -0.00175 -0.00114 -0.00674 0.02404 -0.10066 80 8 H 1S -0.00279 -0.01444 -0.05454 0.10434 0.00863 81 2S 0.00502 -0.01337 -0.00516 0.01918 -0.00611 82 9 H 1S -0.00059 0.00284 -0.05392 0.10452 -0.12923 83 2S -0.00175 -0.00113 -0.00673 0.02404 -0.10080 66 67 68 69 70 66 2PY 0.41814 67 2PZ 0.00000 0.41476 68 3S 0.00432 -0.00002 0.34055 69 3PX -0.00626 0.00000 0.03230 0.09720 70 3PY 0.19142 0.00000 -0.00252 -0.00534 0.08954 71 3PZ -0.00001 0.20501 -0.00003 -0.00001 -0.00001 72 4XX 0.00968 -0.00001 -0.00275 0.00498 0.00389 73 4YY -0.02311 -0.00004 0.00009 -0.00038 -0.01039 74 4ZZ 0.01194 0.00005 0.00181 -0.00753 0.00579 75 4XY 0.00221 0.00002 -0.00242 0.00557 0.00080 76 4XZ 0.00002 -0.01692 0.00000 0.00000 0.00001 77 4YZ -0.00004 0.01506 0.00000 0.00001 -0.00002 78 7 H 1S 0.08847 0.21563 0.09444 -0.06127 0.04121 79 2S 0.06659 0.16340 0.01256 -0.04885 0.03183 80 8 H 1S -0.26957 -0.00020 0.09761 0.00292 -0.12469 81 2S -0.20899 -0.00015 0.00323 -0.00608 -0.09368 82 9 H 1S 0.08881 -0.21540 0.09446 -0.06135 0.04137 83 2S 0.06683 -0.16322 0.01255 -0.04891 0.03192 71 72 73 74 75 71 3PZ 0.10768 72 4XX -0.00001 0.00096 73 4YY -0.00002 -0.00043 0.00155 74 4ZZ 0.00002 -0.00009 -0.00047 0.00121 75 4XY 0.00001 0.00051 -0.00006 -0.00052 0.00061 76 4XZ -0.00847 0.00000 0.00000 0.00000 0.00000 77 4YZ 0.00715 0.00000 0.00000 0.00000 0.00000 78 7 H 1S 0.10657 -0.00287 -0.00439 0.00847 -0.00471 79 2S 0.07676 -0.00165 -0.00356 0.00604 -0.00330 80 8 H 1S -0.00010 -0.00734 0.01549 -0.00705 -0.00200 81 2S -0.00007 -0.00568 0.01239 -0.00568 -0.00103 82 9 H 1S -0.10646 -0.00286 -0.00437 0.00844 -0.00473 83 2S -0.07666 -0.00164 -0.00354 0.00602 -0.00332 76 77 78 79 80 76 4XZ 0.00093 77 4YZ -0.00056 0.00058 78 7 H 1S -0.00923 0.00772 0.20855 79 2S -0.00742 0.00594 0.14059 0.10795 80 8 H 1S 0.00000 0.00002 -0.02167 -0.03540 0.20964 81 2S 0.00000 0.00002 -0.03498 -0.02903 0.14288 82 9 H 1S 0.00923 -0.00774 -0.01704 -0.03218 -0.02168 83 2S 0.00743 -0.00595 -0.03218 -0.03152 -0.03540 81 82 83 81 2S 0.11459 82 9 H 1S -0.03499 0.20855 83 2S -0.02904 0.14059 0.10796 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05206 2 2S -0.01679 0.37922 3 2PX 0.00000 0.00000 0.40976 4 2PY 0.00000 0.00000 0.00000 0.41618 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.29255 6 3S -0.02071 0.17993 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.03603 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00516 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.08484 10 4XX -0.00113 -0.00533 0.00000 0.00000 0.00000 11 4YY -0.00124 -0.00263 0.00000 0.00000 0.00000 12 4ZZ -0.00073 -0.01518 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 O 1S 0.00000 -0.00029 -0.00014 -0.00197 0.00000 17 2S -0.00020 0.00497 0.00201 0.02771 0.00000 18 2PX -0.00008 0.00187 0.00594 0.01236 0.00000 19 2PY -0.00193 0.04574 0.01056 0.09051 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.02787 21 3S 0.00016 -0.02276 0.00141 0.00100 0.00000 22 3PX -0.00005 0.00061 0.01091 0.01038 0.00000 23 3PY -0.00807 0.06393 0.00856 0.04242 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.05331 25 4XX 0.00002 -0.00057 0.00012 -0.00061 0.00000 26 4YY -0.00087 0.00824 0.00187 0.00842 0.00000 27 4ZZ 0.00001 -0.00051 -0.00010 -0.00099 0.00000 28 4XY -0.00010 0.00064 0.00215 0.00137 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00021 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00542 31 3 O 1S 0.00000 -0.00004 -0.00054 -0.00037 0.00000 32 2S -0.00003 0.00048 0.00991 0.00660 0.00000 33 2PX -0.00027 0.01067 0.01156 0.02258 0.00000 34 2PY -0.00033 0.01450 0.03039 0.01571 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.01010 36 3S 0.00071 -0.01952 0.00957 -0.00269 0.00000 37 3PX -0.00144 0.01269 0.00282 0.02224 0.00000 38 3PY -0.00320 0.02810 0.03339 0.00563 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.02300 40 4XX -0.00006 0.00097 -0.00133 0.00154 0.00000 41 4YY -0.00015 0.00227 0.00439 0.00043 0.00000 42 4ZZ 0.00000 -0.00034 -0.00023 -0.00021 0.00000 43 4XY -0.00028 0.00261 0.00152 0.00135 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00112 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00152 46 4 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00001 -0.00006 0.00001 0.00000 48 2PX 0.00000 -0.00009 -0.00066 -0.00005 0.00000 49 2PY 0.00000 -0.00002 -0.00003 0.00001 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00006 51 3S -0.00002 0.00116 0.00110 0.00016 0.00000 52 3PX 0.00008 -0.00179 -0.00758 -0.00047 0.00000 53 3PY 0.00001 -0.00033 -0.00033 0.00053 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00160 55 4XX 0.00000 -0.00003 0.00001 0.00001 0.00000 56 4YY 0.00000 -0.00001 -0.00004 0.00000 0.00000 57 4ZZ 0.00000 0.00000 -0.00001 0.00000 0.00000 58 4XY 0.00000 0.00001 0.00003 -0.00001 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S 0.00000 -0.00017 -0.00043 0.00005 0.00000 62 2S 0.00014 -0.00288 -0.00275 -0.00041 0.00000 63 6 C 1S 0.00000 -0.00025 -0.00108 -0.00021 0.00000 64 2S -0.00025 0.00713 0.01911 0.00378 0.00000 65 2PX -0.00152 0.03196 0.05532 0.01538 0.00000 66 2PY -0.00026 0.00532 0.01404 -0.00061 0.00000 67 2PZ 0.00000 0.00000 0.00000 0.00000 0.00346 68 3S -0.00005 0.00616 0.02629 0.00710 0.00000 69 3PX -0.00159 0.02305 0.02041 0.01020 0.00000 70 3PY -0.00028 0.00324 0.00825 0.00032 0.00000 71 3PZ 0.00000 0.00000 0.00000 0.00000 0.00248 72 4XX -0.00011 0.00243 0.00174 0.00110 0.00000 73 4YY 0.00000 -0.00025 -0.00061 -0.00004 0.00000 74 4ZZ 0.00000 -0.00030 -0.00068 -0.00014 0.00000 75 4XY -0.00006 0.00114 0.00155 0.00002 0.00000 76 4XZ 0.00000 0.00000 0.00000 0.00000 0.00066 77 4YZ 0.00000 0.00000 0.00000 0.00000 0.00018 78 7 H 1S 0.00000 -0.00019 -0.00042 -0.00002 0.00008 79 2S 0.00020 -0.00342 -0.00430 -0.00014 -0.00008 80 8 H 1S 0.00000 -0.00015 -0.00028 -0.00020 0.00000 81 2S 0.00020 -0.00371 -0.00227 -0.00433 0.00000 82 9 H 1S 0.00000 -0.00019 -0.00042 -0.00002 0.00007 83 2S 0.00020 -0.00343 -0.00430 -0.00013 -0.00008 6 7 8 9 10 6 3S 0.16687 7 3PX 0.00000 0.03897 8 3PY 0.00000 0.00000 0.02456 9 3PZ 0.00000 0.00000 0.00000 0.07701 10 4XX -0.00038 0.00000 0.00000 0.00000 0.00302 11 4YY -0.00541 0.00000 0.00000 0.00000 -0.00074 12 4ZZ -0.00550 0.00000 0.00000 0.00000 0.00034 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 O 1S 0.00115 0.00011 0.00069 0.00000 0.00002 17 2S -0.01792 -0.00192 -0.01452 0.00000 -0.00096 18 2PX -0.00024 0.01935 0.00423 0.00000 0.00062 19 2PY 0.01968 0.00166 -0.00181 0.00000 -0.00160 20 2PZ 0.00000 0.00000 0.00000 0.02649 0.00000 21 3S -0.07094 -0.00221 -0.02753 0.00000 -0.00257 22 3PX -0.00206 0.04460 0.00701 0.00000 -0.00063 23 3PY 0.03487 0.00301 -0.00032 0.00000 -0.00322 24 3PZ 0.00000 0.00000 0.00000 0.05647 0.00000 25 4XX -0.00025 -0.00012 0.00106 0.00000 0.00002 26 4YY 0.00511 0.00025 -0.00056 0.00000 -0.00022 27 4ZZ -0.00023 -0.00007 0.00048 0.00000 0.00002 28 4XY 0.00011 0.00111 0.00005 0.00000 0.00007 29 4XZ 0.00000 0.00000 0.00000 0.00007 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00196 0.00000 31 3 O 1S 0.00134 0.00114 0.00024 0.00000 0.00001 32 2S -0.02029 -0.01433 -0.00592 0.00000 -0.00008 33 2PX 0.00526 0.00010 0.00574 0.00000 -0.00065 34 2PY 0.00927 0.00197 0.00007 0.00000 0.00281 35 2PZ 0.00000 0.00000 0.00000 0.01158 0.00000 36 3S -0.07423 -0.03537 -0.01614 0.00000 -0.00253 37 3PX 0.00491 0.00172 0.00603 0.00000 -0.00096 38 3PY 0.01731 -0.00005 0.00505 0.00000 0.00337 39 3PZ 0.00000 0.00000 0.00000 0.02339 0.00000 40 4XX 0.00144 -0.00033 0.00058 0.00000 0.00006 41 4YY 0.00196 0.00112 -0.00056 0.00000 0.00030 42 4ZZ -0.00007 0.00062 0.00051 0.00000 -0.00001 43 4XY 0.00064 0.00000 -0.00003 0.00000 -0.00011 44 4XZ 0.00000 0.00000 0.00000 0.00048 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00069 0.00000 46 4 O 1S -0.00008 0.00014 -0.00003 0.00000 0.00000 47 2S 0.00130 -0.00257 0.00044 0.00000 0.00000 48 2PX -0.00156 -0.00032 -0.00149 0.00000 0.00008 49 2PY -0.00033 -0.00033 0.00047 0.00000 -0.00001 50 2PZ 0.00000 0.00000 0.00000 -0.00088 0.00000 51 3S 0.00926 -0.00650 0.00202 0.00000 -0.00022 52 3PX -0.00494 0.00109 -0.00373 0.00000 0.00121 53 3PY -0.00134 -0.00144 0.00268 0.00000 -0.00011 54 3PZ 0.00000 0.00000 0.00000 -0.00409 0.00000 55 4XX -0.00039 0.00006 -0.00031 0.00000 0.00005 56 4YY -0.00019 -0.00029 -0.00001 0.00000 0.00000 57 4ZZ 0.00000 0.00001 0.00002 0.00000 0.00000 58 4XY 0.00002 0.00004 0.00005 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00006 0.00000 60 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 61 5 H 1S -0.00183 0.00009 0.00035 0.00000 0.00001 62 2S -0.00622 0.00665 -0.00117 0.00000 0.00032 63 6 C 1S -0.00015 0.00069 0.00003 0.00000 -0.00012 64 2S 0.00712 -0.00030 0.00106 0.00000 0.00222 65 2PX 0.02943 0.00505 0.00410 0.00000 0.00004 66 2PY 0.00629 0.00173 -0.00017 0.00000 0.00161 67 2PZ 0.00000 0.00000 0.00000 0.00078 0.00000 68 3S 0.00818 -0.01425 0.00146 0.00000 0.00498 69 3PX 0.02573 0.00048 0.00286 0.00000 0.00093 70 3PY 0.00505 0.00102 -0.00035 0.00000 0.00077 71 3PZ 0.00000 0.00000 0.00000 -0.00245 0.00000 72 4XX 0.00228 0.00073 0.00026 0.00000 0.00002 73 4YY -0.00090 0.00013 -0.00007 0.00000 -0.00014 74 4ZZ -0.00081 -0.00072 -0.00012 0.00000 0.00004 75 4XY 0.00042 0.00012 -0.00004 0.00000 -0.00010 76 4XZ 0.00000 0.00000 0.00000 0.00053 0.00000 77 4YZ 0.00000 0.00000 0.00000 0.00008 0.00000 78 7 H 1S -0.00168 -0.00180 -0.00012 -0.00045 0.00008 79 2S -0.00655 -0.00196 -0.00025 -0.00148 0.00028 80 8 H 1S -0.00249 -0.00050 -0.00013 0.00000 -0.00002 81 2S -0.01082 0.00158 -0.00175 0.00000 -0.00070 82 9 H 1S -0.00168 -0.00180 -0.00012 -0.00045 0.00009 83 2S -0.00656 -0.00195 -0.00025 -0.00148 0.00029 11 12 13 14 15 11 4YY 0.00317 12 4ZZ -0.00018 0.00169 13 4XY 0.00000 0.00000 0.00653 14 4XZ 0.00000 0.00000 0.00000 0.00126 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00346 16 2 O 1S -0.00069 0.00000 -0.00013 0.00000 0.00000 17 2S 0.00764 -0.00053 0.00118 0.00000 0.00000 18 2PX 0.00291 -0.00011 0.00536 0.00000 0.00000 19 2PY 0.00018 -0.00106 0.00366 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00024 0.00670 21 3S 0.01094 -0.00133 0.00063 0.00000 0.00000 22 3PX 0.00266 -0.00032 0.00674 0.00000 0.00000 23 3PY -0.00027 -0.00292 0.00088 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00016 0.00679 25 4XX -0.00009 0.00002 0.00003 0.00000 0.00000 26 4YY -0.00012 -0.00025 0.00021 0.00000 0.00000 27 4ZZ -0.00006 0.00004 -0.00005 0.00000 0.00000 28 4XY 0.00017 -0.00002 0.00038 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00004 30 4YZ 0.00000 0.00000 0.00000 0.00006 0.00076 31 3 O 1S -0.00007 0.00000 -0.00027 0.00000 0.00000 32 2S 0.00134 -0.00018 0.00441 0.00000 0.00000 33 2PX 0.00237 -0.00030 0.00360 0.00000 0.00000 34 2PY -0.00110 -0.00030 0.00464 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00180 0.00286 36 3S 0.00555 -0.00084 0.00496 0.00000 0.00000 37 3PX 0.00309 -0.00101 0.00060 0.00000 0.00000 38 3PY -0.00133 -0.00141 0.00111 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00236 0.00418 40 4XX -0.00026 0.00001 -0.00019 0.00000 0.00000 41 4YY -0.00010 -0.00007 0.00014 0.00000 0.00000 42 4ZZ -0.00001 0.00002 -0.00010 0.00000 0.00000 43 4XY 0.00013 -0.00009 0.00016 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00004 0.00009 45 4YZ 0.00000 0.00000 0.00000 0.00022 0.00014 46 4 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00000 0.00000 0.00000 48 2PX -0.00001 0.00000 -0.00001 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00005 0.00000 0.00004 0.00000 0.00000 52 3PX -0.00049 0.00009 -0.00018 0.00000 0.00000 53 3PY 0.00002 -0.00001 -0.00015 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 -0.00004 -0.00004 55 4XX -0.00001 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S 0.00000 0.00000 0.00002 0.00000 0.00000 62 2S -0.00007 0.00010 0.00024 0.00000 0.00000 63 6 C 1S 0.00001 0.00000 -0.00009 0.00000 0.00000 64 2S -0.00053 -0.00010 0.00139 0.00000 0.00000 65 2PX -0.00146 -0.00020 0.00332 0.00000 0.00000 66 2PY -0.00009 0.00001 0.00005 0.00000 0.00000 67 2PZ 0.00000 0.00000 0.00000 0.00149 0.00026 68 3S -0.00298 0.00036 0.00131 0.00000 0.00000 69 3PX -0.00268 0.00039 0.00063 0.00000 0.00000 70 3PY -0.00058 0.00011 0.00002 0.00000 0.00000 71 3PZ 0.00000 0.00000 0.00000 0.00084 0.00039 72 4XX -0.00007 -0.00004 -0.00003 0.00000 0.00000 73 4YY 0.00003 0.00000 0.00000 0.00000 0.00000 74 4ZZ 0.00000 0.00001 -0.00003 0.00000 0.00000 75 4XY 0.00000 -0.00002 0.00000 0.00000 0.00000 76 4XZ 0.00000 0.00000 0.00000 -0.00016 -0.00004 77 4YZ 0.00000 0.00000 0.00000 0.00004 0.00000 78 7 H 1S 0.00000 0.00000 -0.00001 0.00008 0.00000 79 2S 0.00003 0.00004 -0.00006 0.00029 0.00000 80 8 H 1S 0.00007 0.00000 0.00007 0.00000 0.00000 81 2S 0.00101 -0.00003 0.00004 0.00000 0.00000 82 9 H 1S 0.00000 0.00000 -0.00001 0.00008 0.00000 83 2S 0.00003 0.00004 -0.00006 0.00028 0.00000 16 17 18 19 20 16 2 O 1S 2.07858 17 2S -0.04229 0.49956 18 2PX 0.00000 0.00000 0.77034 19 2PY 0.00000 0.00000 0.00000 0.60881 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.61211 21 3S -0.04130 0.45450 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.25635 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.16299 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.20434 25 4XX -0.00041 -0.00498 0.00000 0.00000 0.00000 26 4YY -0.00035 -0.00610 0.00000 0.00000 0.00000 27 4ZZ -0.00043 -0.00467 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 33 2PX 0.00000 0.00000 0.00000 -0.00001 0.00000 34 2PY 0.00000 -0.00001 -0.00003 -0.00009 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 36 3S -0.00001 0.00018 -0.00133 -0.00106 0.00000 37 3PX -0.00001 0.00008 0.00017 -0.00091 0.00000 38 3PY 0.00003 -0.00045 -0.00237 -0.00463 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00156 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00001 0.00004 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00002 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00000 -0.00001 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00000 -0.00004 -0.00049 0.00000 0.00000 52 3PX 0.00000 -0.00018 0.00014 -0.00039 0.00000 53 3PY 0.00001 -0.00035 -0.00171 0.00005 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00014 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S 0.00000 -0.00004 0.00033 0.00002 0.00000 62 2S -0.00016 0.00169 0.00950 -0.00012 0.00000 63 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S 0.00000 -0.00001 -0.00005 -0.00001 0.00000 65 2PX 0.00000 -0.00003 -0.00013 -0.00006 0.00000 66 2PY 0.00000 -0.00003 -0.00012 -0.00004 0.00000 67 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 68 3S 0.00003 -0.00078 -0.00366 -0.00079 0.00000 69 3PX 0.00002 -0.00069 -0.00249 -0.00166 0.00000 70 3PY 0.00002 -0.00020 -0.00132 -0.00019 0.00000 71 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00109 72 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 73 4YY 0.00000 0.00000 0.00001 0.00000 0.00000 74 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4XY 0.00000 0.00000 0.00001 0.00001 0.00000 76 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 78 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 79 2S 0.00000 0.00006 0.00010 -0.00008 -0.00006 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 0.00004 0.00015 0.00008 0.00000 82 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00006 0.00010 -0.00009 -0.00006 21 22 23 24 25 21 3S 0.77740 22 3PX 0.00000 0.34198 23 3PY 0.00000 0.00000 0.17744 24 3PZ 0.00000 0.00000 0.00000 0.27404 25 4XX -0.00676 0.00000 0.00000 0.00000 0.00059 26 4YY -0.01784 0.00000 0.00000 0.00000 -0.00009 27 4ZZ -0.00563 0.00000 0.00000 0.00000 0.00013 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 O 1S -0.00002 0.00003 0.00000 0.00000 0.00000 32 2S 0.00037 -0.00048 -0.00021 0.00000 0.00000 33 2PX 0.00022 0.00016 -0.00034 0.00000 0.00000 34 2PY -0.00132 -0.00147 -0.00495 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 -0.00159 0.00000 36 3S 0.00348 -0.00782 -0.00381 0.00000 0.00004 37 3PX 0.00158 0.00209 -0.00239 0.00000 -0.00001 38 3PY -0.00591 -0.00908 -0.01772 0.00000 0.00003 39 3PZ 0.00000 0.00000 0.00000 -0.01140 0.00000 40 4XX 0.00004 0.00006 -0.00012 0.00000 0.00000 41 4YY -0.00026 0.00009 0.00019 0.00000 0.00000 42 4ZZ 0.00004 0.00007 0.00004 0.00000 0.00000 43 4XY 0.00005 -0.00001 0.00016 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 -0.00006 0.00000 46 4 O 1S 0.00000 0.00001 0.00000 0.00000 0.00000 47 2S 0.00005 -0.00030 -0.00017 0.00000 0.00000 48 2PX -0.00035 0.00003 -0.00050 0.00000 0.00000 49 2PY -0.00017 -0.00113 0.00001 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00016 0.00000 51 3S 0.00006 -0.00442 -0.00031 0.00000 0.00000 52 3PX -0.00238 0.00161 -0.00240 0.00000 0.00013 53 3PY -0.00242 -0.00922 0.00010 0.00000 0.00019 54 3PZ 0.00000 0.00000 0.00000 0.00204 0.00000 55 4XX -0.00003 0.00011 -0.00020 0.00000 0.00000 56 4YY -0.00001 -0.00013 0.00001 0.00000 0.00000 57 4ZZ 0.00002 0.00002 -0.00002 0.00000 0.00000 58 4XY -0.00004 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00004 0.00000 61 5 H 1S 0.00001 0.00374 0.00047 0.00000 0.00013 62 2S 0.01065 0.02979 0.00088 0.00000 -0.00004 63 6 C 1S 0.00001 0.00007 0.00001 0.00000 0.00000 64 2S -0.00022 -0.00200 -0.00022 0.00000 0.00000 65 2PX -0.00035 -0.00263 -0.00053 0.00000 0.00001 66 2PY -0.00115 -0.00293 -0.00075 0.00000 0.00002 67 2PZ 0.00000 0.00000 0.00000 -0.00058 0.00000 68 3S -0.00120 -0.01743 -0.00165 0.00000 0.00004 69 3PX 0.00051 -0.00701 -0.00293 0.00000 0.00006 70 3PY -0.00195 -0.00538 -0.00065 0.00000 0.00014 71 3PZ 0.00000 0.00000 0.00000 -0.00555 0.00000 72 4XX -0.00001 -0.00005 -0.00004 0.00000 0.00000 73 4YY 0.00005 0.00038 0.00011 0.00000 0.00000 74 4ZZ 0.00000 -0.00004 0.00001 0.00000 0.00000 75 4XY -0.00005 0.00008 0.00011 0.00000 0.00000 76 4XZ 0.00000 0.00000 0.00000 0.00009 0.00000 77 4YZ 0.00000 0.00000 0.00000 0.00002 0.00000 78 7 H 1S -0.00002 -0.00012 -0.00002 -0.00014 0.00000 79 2S 0.00034 0.00079 -0.00051 -0.00028 0.00000 80 8 H 1S 0.00001 0.00003 0.00002 0.00000 0.00000 81 2S 0.00031 0.00140 0.00058 0.00000 0.00000 82 9 H 1S -0.00002 -0.00012 -0.00002 -0.00014 0.00000 83 2S 0.00034 0.00079 -0.00051 -0.00028 0.00000 26 27 28 29 30 26 4YY 0.00334 27 4ZZ -0.00006 0.00041 28 4XY 0.00000 0.00000 0.00184 29 4XZ 0.00000 0.00000 0.00000 0.00007 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00228 31 3 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00000 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00019 0.00004 -0.00016 0.00000 0.00000 37 3PX -0.00009 0.00001 0.00000 0.00000 0.00000 38 3PY -0.00007 0.00005 -0.00013 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00001 -0.00016 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00003 0.00000 0.00001 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00001 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00001 0.00001 -0.00005 0.00000 0.00000 52 3PX -0.00011 -0.00002 0.00000 0.00000 0.00000 53 3PY -0.00004 -0.00002 -0.00008 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00002 0.00000 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S -0.00003 -0.00001 0.00007 0.00000 0.00000 62 2S -0.00028 -0.00018 0.00026 0.00000 0.00000 63 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 65 2PX -0.00002 0.00000 0.00002 0.00000 0.00000 66 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 67 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 3S -0.00018 0.00000 -0.00023 0.00000 0.00000 69 3PX -0.00034 -0.00001 -0.00006 0.00000 0.00000 70 3PY 0.00002 0.00000 0.00000 0.00000 0.00000 71 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00009 72 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 73 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 76 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 78 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 79 2S -0.00001 0.00001 -0.00001 0.00000 0.00000 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 0.00000 0.00002 0.00000 0.00000 82 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S -0.00001 0.00001 -0.00001 0.00000 0.00000 31 32 33 34 35 31 3 O 1S 2.07920 32 2S -0.04447 0.54158 33 2PX 0.00000 0.00000 0.47826 34 2PY 0.00000 0.00000 0.00000 0.69619 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.81573 36 3S -0.04311 0.48202 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.11488 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.21090 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.27509 40 4XX -0.00060 0.00166 0.00000 0.00000 0.00000 41 4YY -0.00041 -0.00476 0.00000 0.00000 0.00000 42 4ZZ -0.00037 -0.00637 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 O 1S 0.00000 0.00001 -0.00002 -0.00001 0.00000 47 2S 0.00001 -0.00101 0.00189 0.00074 0.00000 48 2PX -0.00005 0.00335 0.02563 0.00588 0.00000 49 2PY 0.00000 0.00019 0.00501 0.00021 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00085 51 3S 0.00106 -0.01772 -0.00702 0.00361 0.00000 52 3PX -0.00028 0.00369 0.03463 0.01096 0.00000 53 3PY 0.00016 -0.00128 0.00718 -0.00185 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00786 55 4XX -0.00009 0.00259 0.00597 0.00280 0.00000 56 4YY 0.00000 0.00004 -0.00043 0.00006 0.00000 57 4ZZ 0.00000 -0.00003 -0.00013 -0.00007 0.00000 58 4XY -0.00004 0.00092 0.00119 -0.00003 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00114 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00028 61 5 H 1S 0.00000 -0.00003 -0.00013 -0.00054 0.00000 62 2S -0.00011 0.00160 -0.00065 -0.00659 0.00000 63 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S 0.00000 -0.00003 -0.00007 0.00000 0.00000 65 2PX 0.00000 -0.00018 -0.00031 -0.00004 0.00000 66 2PY 0.00000 0.00000 0.00001 -0.00001 0.00000 67 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 68 3S 0.00012 -0.00216 -0.00340 -0.00007 0.00000 69 3PX 0.00019 -0.00307 -0.00489 -0.00069 0.00000 70 3PY 0.00000 -0.00002 0.00015 -0.00057 0.00000 71 3PZ 0.00000 0.00000 0.00000 0.00000 0.00044 72 4XX 0.00000 0.00000 0.00002 0.00000 0.00000 73 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 76 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 78 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 79 2S 0.00000 0.00011 0.00013 0.00002 -0.00013 80 8 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 81 2S -0.00003 0.00024 -0.00008 0.00029 0.00000 82 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00011 0.00013 0.00002 -0.00013 36 37 38 39 40 36 3S 0.81805 37 3PX 0.00000 0.11220 38 3PY 0.00000 0.00000 0.25896 39 3PZ 0.00000 0.00000 0.00000 0.37169 40 4XX -0.00197 0.00000 0.00000 0.00000 0.00188 41 4YY -0.01242 0.00000 0.00000 0.00000 -0.00008 42 4ZZ -0.00825 0.00000 0.00000 0.00000 -0.00002 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 O 1S 0.00093 -0.00014 -0.00017 0.00000 -0.00010 47 2S -0.01497 0.00205 0.00191 0.00000 0.00272 48 2PX 0.00628 0.02831 0.01264 0.00000 0.00067 49 2PY -0.00455 0.00880 -0.00255 0.00000 0.00212 50 2PZ 0.00000 0.00000 0.00000 -0.00677 0.00000 51 3S -0.06679 -0.01759 0.00619 0.00000 0.00503 52 3PX -0.00291 0.02455 0.01677 0.00000 0.00048 53 3PY -0.01438 0.00992 -0.00462 0.00000 0.00264 54 3PZ 0.00000 0.00000 0.00000 -0.02614 0.00000 55 4XX 0.00326 0.00551 0.00385 0.00000 0.00027 56 4YY 0.00142 -0.00139 -0.00070 0.00000 -0.00013 57 4ZZ 0.00001 -0.00054 -0.00044 0.00000 -0.00002 58 4XY 0.00091 0.00047 0.00048 0.00000 0.00027 59 4XZ 0.00000 0.00000 0.00000 0.00180 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00054 0.00000 61 5 H 1S 0.00113 -0.00160 -0.00605 0.00000 -0.00010 62 2S 0.00646 -0.00107 -0.02125 0.00000 -0.00040 63 6 C 1S 0.00004 0.00007 0.00001 0.00000 0.00000 64 2S -0.00139 -0.00163 -0.00013 0.00000 0.00005 65 2PX -0.00550 -0.00384 -0.00078 0.00000 0.00036 66 2PY -0.00003 0.00027 -0.00022 0.00000 -0.00001 67 2PZ 0.00000 0.00000 0.00000 -0.00051 0.00000 68 3S -0.01423 -0.01215 -0.00060 0.00000 0.00054 69 3PX -0.01700 -0.01107 -0.00236 0.00000 0.00143 70 3PY -0.00027 0.00059 -0.00238 0.00000 0.00001 71 3PZ 0.00000 0.00000 0.00000 0.00211 0.00000 72 4XX -0.00002 0.00020 0.00004 0.00000 0.00001 73 4YY 0.00002 -0.00002 0.00000 0.00000 0.00000 74 4ZZ 0.00004 0.00001 0.00001 0.00000 0.00000 75 4XY 0.00004 0.00005 0.00000 0.00000 0.00000 76 4XZ 0.00000 0.00000 0.00000 0.00013 0.00000 77 4YZ 0.00000 0.00000 0.00000 0.00001 0.00000 78 7 H 1S 0.00003 0.00001 0.00001 -0.00003 0.00000 79 2S 0.00109 0.00076 0.00013 -0.00097 -0.00005 80 8 H 1S -0.00021 -0.00010 -0.00004 0.00000 0.00000 81 2S 0.00402 0.00098 0.00080 0.00000 -0.00012 82 9 H 1S 0.00003 0.00001 0.00001 -0.00003 0.00000 83 2S 0.00110 0.00076 0.00013 -0.00097 -0.00005 41 42 43 44 45 41 4YY 0.00277 42 4ZZ -0.00009 0.00060 43 4XY 0.00000 0.00000 0.00221 44 4XZ 0.00000 0.00000 0.00000 0.00105 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00167 46 4 O 1S 0.00000 0.00000 -0.00004 0.00000 0.00000 47 2S -0.00001 -0.00006 0.00091 0.00000 0.00000 48 2PX 0.00099 -0.00020 0.00359 0.00000 0.00000 49 2PY 0.00001 0.00001 -0.00002 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00192 0.00018 51 3S -0.00017 -0.00019 0.00010 0.00000 0.00000 52 3PX 0.00306 -0.00097 0.00171 0.00000 0.00000 53 3PY -0.00016 0.00016 0.00037 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00360 0.00024 55 4XX 0.00030 -0.00009 0.00053 0.00000 0.00000 56 4YY -0.00002 0.00000 0.00000 0.00000 0.00000 57 4ZZ -0.00002 0.00001 -0.00003 0.00000 0.00000 58 4XY 0.00001 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00013 0.00011 60 4YZ 0.00000 0.00000 0.00000 -0.00010 0.00000 61 5 H 1S 0.00007 0.00000 0.00022 0.00000 0.00000 62 2S -0.00047 0.00019 0.00004 0.00000 0.00000 63 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PX -0.00001 0.00000 -0.00001 0.00000 0.00000 66 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 67 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 3S 0.00003 0.00006 -0.00007 0.00000 0.00000 69 3PX -0.00031 0.00005 -0.00008 0.00000 0.00000 70 3PY 0.00002 -0.00003 0.00001 0.00000 0.00000 71 3PZ 0.00000 0.00000 0.00000 0.00009 0.00000 72 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 73 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 76 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 78 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 79 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S -0.00009 -0.00004 0.00004 0.00000 0.00000 82 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 46 47 48 49 50 46 4 O 1S 2.07849 47 2S -0.04428 0.54749 48 2PX 0.00000 0.00000 0.47008 49 2PY 0.00000 0.00000 0.00000 0.61149 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.89697 51 3S -0.04084 0.45427 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.14058 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.17462 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.32436 55 4XX -0.00048 -0.00155 0.00000 0.00000 0.00000 56 4YY -0.00068 0.00607 0.00000 0.00000 0.00000 57 4ZZ -0.00036 -0.00589 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S -0.00086 0.01547 0.00511 0.08100 0.00000 62 2S 0.00134 -0.01863 0.00078 0.01792 0.00000 63 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 66 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 67 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 3S 0.00000 -0.00002 0.00008 0.00000 0.00000 69 3PX 0.00000 -0.00003 0.00026 0.00000 0.00000 70 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 71 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 72 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 73 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 76 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 78 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 79 2S 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 0.00000 0.00000 -0.00001 0.00000 82 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 3S 0.71204 52 3PX 0.00000 0.17035 53 3PY 0.00000 0.00000 0.20232 54 3PZ 0.00000 0.00000 0.00000 0.46773 55 4XX -0.00963 0.00000 0.00000 0.00000 0.00446 56 4YY 0.00340 0.00000 0.00000 0.00000 -0.00025 57 4ZZ -0.00626 0.00000 0.00000 0.00000 -0.00016 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S 0.00231 0.00781 0.09733 0.00000 -0.00011 62 2S -0.06123 0.00236 0.02914 0.00000 -0.00080 63 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S 0.00000 0.00002 0.00000 0.00000 0.00000 65 2PX 0.00000 0.00010 0.00000 0.00000 0.00000 66 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 67 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 3S -0.00041 0.00118 0.00002 0.00000 0.00002 69 3PX -0.00075 0.00257 0.00004 0.00000 0.00004 70 3PY -0.00003 -0.00001 0.00002 0.00000 0.00000 71 3PZ 0.00000 0.00000 0.00000 -0.00019 0.00000 72 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 73 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 76 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 78 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 79 2S 0.00000 -0.00007 0.00000 0.00003 0.00000 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00004 0.00004 -0.00009 0.00000 0.00000 82 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 -0.00007 0.00000 0.00003 0.00000 56 57 58 59 60 56 4YY 0.00354 57 4ZZ -0.00013 0.00053 58 4XY 0.00000 0.00000 0.00199 59 4XZ 0.00000 0.00000 0.00000 0.00135 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00097 61 5 H 1S 0.01221 -0.00072 0.00227 0.00000 0.00000 62 2S 0.00426 0.00020 0.00016 0.00000 0.00000 63 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 66 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 67 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 3S 0.00000 0.00000 0.00000 0.00000 0.00000 69 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 70 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 71 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 73 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 76 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 78 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 79 2S 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 0.00000 0.00000 0.00000 0.00000 82 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 5 H 1S 0.18623 62 2S 0.04941 0.06543 63 6 C 1S 0.00000 0.00000 2.05063 64 2S 0.00000 0.00002 -0.01152 0.30007 65 2PX 0.00000 0.00009 0.00000 0.00000 0.38242 66 2PY 0.00000 0.00003 0.00000 0.00000 0.00000 67 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 3S 0.00001 0.00073 -0.03502 0.24018 0.00000 69 3PX 0.00007 0.00132 0.00000 0.00000 0.10554 70 3PY 0.00002 0.00032 0.00000 0.00000 0.00000 71 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 4XX 0.00000 0.00000 -0.00132 -0.00294 0.00000 73 4YY 0.00000 0.00000 -0.00149 0.00016 0.00000 74 4ZZ 0.00000 0.00000 -0.00153 0.00092 0.00000 75 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 76 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 78 7 H 1S 0.00000 0.00000 -0.00173 0.02833 0.02317 79 2S 0.00000 -0.00001 -0.00062 0.01140 0.01309 80 8 H 1S 0.00000 0.00000 -0.00178 0.02847 0.00008 81 2S 0.00000 -0.00011 -0.00047 0.00912 -0.00004 82 9 H 1S 0.00000 0.00000 -0.00173 0.02833 0.02323 83 2S 0.00000 -0.00001 -0.00062 0.01140 0.01313 66 67 68 69 70 66 2PY 0.41814 67 2PZ 0.00000 0.41476 68 3S 0.00000 0.00000 0.34055 69 3PX 0.00000 0.00000 0.00000 0.09720 70 3PY 0.10906 0.00000 0.00000 0.00000 0.08954 71 3PZ 0.00000 0.11680 0.00000 0.00000 0.00000 72 4XX 0.00000 0.00000 -0.00173 0.00000 0.00000 73 4YY 0.00000 0.00000 0.00006 0.00000 0.00000 74 4ZZ 0.00000 0.00000 0.00114 0.00000 0.00000 75 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 76 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 78 7 H 1S 0.01059 0.06393 0.03545 0.01544 0.00692 79 2S 0.00577 0.03510 0.00882 0.01395 0.00606 80 8 H 1S 0.09931 0.00000 0.03675 0.00004 0.06418 81 2S 0.05552 0.00000 0.00227 -0.00008 0.05458 82 9 H 1S 0.01067 0.06380 0.03546 0.01548 0.00698 83 2S 0.00582 0.03502 0.00882 0.01399 0.00610 71 72 73 74 75 71 3PZ 0.10768 72 4XX 0.00000 0.00096 73 4YY 0.00000 -0.00014 0.00155 74 4ZZ 0.00000 -0.00003 -0.00016 0.00121 75 4XY 0.00000 0.00000 0.00000 0.00000 0.00061 76 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 78 7 H 1S 0.04435 -0.00057 -0.00067 0.00285 0.00044 79 2S 0.03620 -0.00061 -0.00128 0.00243 0.00007 80 8 H 1S 0.00000 -0.00086 0.00704 -0.00083 0.00003 81 2S 0.00000 -0.00199 0.00535 -0.00199 0.00000 82 9 H 1S 0.04426 -0.00056 -0.00067 0.00283 0.00044 83 2S 0.03612 -0.00061 -0.00127 0.00242 0.00007 76 77 78 79 80 76 4XZ 0.00093 77 4YZ 0.00000 0.00058 78 7 H 1S 0.00213 0.00119 0.20855 79 2S 0.00041 0.00022 0.09255 0.10795 80 8 H 1S 0.00000 0.00000 -0.00039 -0.00521 0.20964 81 2S 0.00000 0.00000 -0.00515 -0.01156 0.09406 82 9 H 1S 0.00213 0.00119 -0.00033 -0.00489 -0.00039 83 2S 0.00041 0.00022 -0.00489 -0.01281 -0.00521 81 82 83 81 2S 0.11459 82 9 H 1S -0.00515 0.20855 83 2S -0.01157 0.09255 0.10796 Gross orbital populations: 1 1 1 C 1S 1.99199 2 2S 0.73788 3 2PX 0.71213 4 2PY 0.71666 5 2PZ 0.50506 6 3S 0.27816 7 3PX 0.08225 8 3PY -0.00023 9 3PZ 0.27314 10 4XX 0.00114 11 4YY 0.01814 12 4ZZ -0.02946 13 4XY 0.05100 14 4XZ 0.00905 15 4YZ 0.02560 16 2 O 1S 1.99249 17 2S 0.90281 18 2PX 1.07568 19 2PY 0.92743 20 2PZ 0.87509 21 3S 1.04742 22 3PX 0.64775 23 3PY 0.44103 24 3PZ 0.57746 25 4XX -0.01114 26 4YY -0.00029 27 4ZZ -0.01183 28 4XY 0.00741 29 4XZ 0.00044 30 4YZ 0.01024 31 3 O 1S 1.99267 32 2S 0.93857 33 2PX 0.71861 34 2PY 0.99095 35 2PZ 1.10843 36 3S 0.97769 37 3PX 0.31049 38 3PY 0.51826 39 3PZ 0.65580 40 4XX 0.01888 41 4YY -0.00193 42 4ZZ -0.01526 43 4XY 0.01563 44 4XZ 0.00841 45 4YZ 0.00470 46 4 O 1S 1.99287 47 2S 0.94581 48 2PX 0.69904 49 2PY 0.89272 50 2PZ 1.21502 51 3S 0.96124 52 3PX 0.39623 53 3PY 0.48756 54 3PZ 0.75824 55 4XX 0.01571 56 4YY 0.02661 57 4ZZ -0.01399 58 4XY 0.00870 59 4XZ 0.00459 60 4YZ 0.00171 61 5 H 1S 0.45331 62 2S 0.11638 63 6 C 1S 1.99184 64 2S 0.67886 65 2PX 0.68822 66 2PY 0.73785 67 2PZ 0.73429 68 3S 0.65512 69 3PX 0.29305 70 3PY 0.34934 71 3PZ 0.38239 72 4XX -0.00193 73 4YY 0.00717 74 4ZZ 0.00656 75 4XY 0.00495 76 4XZ 0.00724 77 4YZ 0.00373 78 7 H 1S 0.51744 79 2S 0.28105 80 8 H 1S 0.52102 81 2S 0.28514 82 9 H 1S 0.51744 83 2S 0.28106 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.337005 0.542280 0.231603 -0.022972 -0.007964 0.360681 2 O 0.542280 8.043606 -0.072822 -0.022712 0.056666 -0.067750 3 O 0.231603 -0.072822 8.105277 0.082223 -0.029283 -0.082972 4 O -0.022972 -0.022712 0.082223 8.155408 0.197306 0.002920 5 H -0.007964 0.056666 -0.029283 0.197306 0.350485 0.002609 6 C 0.360681 -0.067750 -0.082972 0.002920 0.002609 5.242774 7 H -0.021847 0.000046 0.001107 -0.000043 -0.000008 0.362863 8 H -0.024414 0.002621 0.005659 -0.000017 -0.000115 0.354704 9 H -0.021849 0.000050 0.001113 -0.000044 -0.000008 0.362858 7 8 9 1 C -0.021847 -0.024414 -0.021849 2 O 0.000046 0.002621 0.000050 3 O 0.001107 0.005659 0.001113 4 O -0.000043 -0.000017 -0.000044 5 H -0.000008 -0.000115 -0.000008 6 C 0.362863 0.354704 0.362858 7 H 0.501602 -0.022309 -0.022922 8 H -0.022309 0.512343 -0.022313 9 H -0.022922 -0.022313 0.501614 Mulliken atomic charges: 1 1 C 0.627478 2 O -0.481984 3 O -0.241904 4 O -0.392069 5 H 0.430312 6 C -0.538687 7 H 0.201511 8 H 0.193843 9 H 0.201500 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.627478 2 O -0.481984 3 O -0.241904 4 O 0.038242 5 H 0.000000 6 C 0.058168 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.002370 2 O -0.675230 3 O -0.410412 4 O -0.268285 5 H 0.314082 6 C -0.062097 7 H 0.031969 8 H 0.035632 9 H 0.031972 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.002370 2 O -0.675230 3 O -0.410412 4 O 0.045797 5 H 0.000000 6 C 0.037476 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 395.3824 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.2757 Y= -0.3855 Z= 0.0001 Tot= 2.3081 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.3432 YY= -31.6169 ZZ= -27.9195 XY= 3.8916 XZ= -0.0005 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2834 YY= -2.9904 ZZ= 0.7070 XY= 3.8916 XZ= -0.0005 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.4069 YYY= -4.5152 ZZZ= 0.0020 XYY= 4.0060 XXY= 5.3330 XXZ= 0.0000 XZZ= 0.5162 YZZ= 1.0156 YYZ= -0.0013 XYZ= 0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -308.2053 YYYY= -126.4481 ZZZZ= -28.4569 XXXY= 7.5222 XXXZ= 0.0006 YYYX= 2.2996 YYYZ= 0.0026 ZZZX= -0.0048 ZZZY= -0.0009 XXYY= -69.0759 XXZZ= -54.7596 YYZZ= -25.7079 XXYZ= -0.0030 YYXZ= 0.0027 ZZXY= -1.3313 N-N= 1.808792527535D+02 E-N=-1.075784174013D+03 KE= 3.015990541843D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.25874 29.02966 2 (A)--O -19.21854 29.03417 3 (A)--O -19.16592 29.02683 4 (A)--O -10.34266 15.88609 5 (A)--O -10.22017 15.88057 6 (A)--O -1.17553 2.49451 7 (A)--O -1.05939 2.78228 8 (A)--O -0.94409 2.81189 9 (A)--O -0.76719 1.57647 10 (A)--O -0.62478 2.10781 11 (A)--O -0.52824 1.79673 12 (A)--O -0.50150 2.20076 13 (A)--O -0.49790 1.49330 14 (A)--O -0.43887 1.42222 15 (A)--O -0.43101 1.46364 16 (A)--O -0.41664 2.22509 17 (A)--O -0.40021 2.42872 18 (A)--O -0.36713 2.09997 19 (A)--O -0.30992 2.39472 20 (A)--O -0.28294 2.64409 21 (A)--V -0.01121 2.15385 22 (A)--V 0.00143 3.38004 23 (A)--V 0.09763 1.12908 24 (A)--V 0.13161 1.63184 25 (A)--V 0.13417 1.09939 26 (A)--V 0.15567 1.05713 27 (A)--V 0.20515 2.17593 28 (A)--V 0.26501 2.17533 29 (A)--V 0.33498 2.01864 30 (A)--V 0.50737 1.88060 31 (A)--V 0.52473 2.29690 32 (A)--V 0.56458 2.58171 33 (A)--V 0.59352 1.89861 34 (A)--V 0.61015 1.91914 35 (A)--V 0.64584 3.03498 36 (A)--V 0.71521 2.85807 37 (A)--V 0.79550 2.60824 38 (A)--V 0.80568 2.41726 39 (A)--V 0.82492 2.74727 40 (A)--V 0.83133 2.70140 41 (A)--V 0.88157 3.31813 42 (A)--V 0.88876 2.62862 43 (A)--V 0.92057 2.55092 44 (A)--V 0.95014 3.40364 45 (A)--V 0.96730 2.62891 46 (A)--V 1.03471 3.01926 47 (A)--V 1.04166 3.33864 48 (A)--V 1.06643 2.74184 49 (A)--V 1.14293 3.19231 50 (A)--V 1.27391 2.92194 51 (A)--V 1.32118 2.50030 52 (A)--V 1.38045 2.57792 53 (A)--V 1.41486 2.63743 54 (A)--V 1.49407 2.80156 55 (A)--V 1.53245 2.66592 56 (A)--V 1.56372 2.92670 57 (A)--V 1.72064 3.01782 58 (A)--V 1.72675 2.80270 59 (A)--V 1.75411 3.24931 60 (A)--V 1.77493 2.85546 61 (A)--V 1.80051 3.14453 62 (A)--V 1.83186 3.24193 63 (A)--V 1.95762 3.24308 64 (A)--V 1.96040 3.92796 65 (A)--V 2.00580 3.46777 66 (A)--V 2.18545 3.56745 67 (A)--V 2.19043 3.68190 68 (A)--V 2.20383 3.71780 69 (A)--V 2.30094 3.49463 70 (A)--V 2.37241 4.02598 71 (A)--V 2.40098 3.67409 72 (A)--V 2.47400 3.96212 73 (A)--V 2.65704 3.94943 74 (A)--V 2.66704 4.82988 75 (A)--V 2.76916 4.51749 76 (A)--V 2.91708 4.89378 77 (A)--V 3.04982 4.76802 78 (A)--V 3.08809 4.80588 79 (A)--V 3.53644 9.84074 80 (A)--V 3.90982 10.58262 81 (A)--V 4.07061 10.35275 82 (A)--V 4.13907 10.85077 83 (A)--V 4.44498 10.47827 Total kinetic energy from orbitals= 3.015990541843D+02 Exact polarizability: 43.413 1.212 32.371 0.000 0.000 20.257 Approx polarizability: 58.017 0.451 55.868 0.000 0.000 27.830 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014666 -0.000001900 -0.000000846 2 8 0.000004081 0.000005762 0.000000045 3 8 -0.000006241 -0.000004764 -0.000001477 4 8 0.000005387 -0.000009960 0.000002087 5 1 0.000001229 0.000013702 -0.000001060 6 6 0.000008186 -0.000003116 0.000001403 7 1 0.000000474 0.000001240 0.000000659 8 1 0.000001612 -0.000001524 -0.000000350 9 1 -0.000000061 0.000000560 -0.000000461 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014666 RMS 0.000005244 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000015( 1) -0.000002( 10) -0.000001( 19) 2 O 0.000004( 2) 0.000006( 11) 0.000000( 20) 3 O -0.000006( 3) -0.000005( 12) -0.000001( 21) 4 O 0.000005( 4) -0.000010( 13) 0.000002( 22) 5 H 0.000001( 5) 0.000014( 14) -0.000001( 23) 6 C 0.000008( 6) -0.000003( 15) 0.000001( 24) 7 H 0.000000( 7) 0.000001( 16) 0.000001( 25) 8 H 0.000002( 8) -0.000002( 17) 0.000000( 26) 9 H 0.000000( 9) 0.000001( 18) 0.000000( 27) ------------------------------------------------------------------------ Internal Forces: Max 0.000014666 RMS 0.000005244 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 D2Numr ... symmetry will be used. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0019 0.0000 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 180.8792527535 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 83 RedAO= T NBF= 83 NBsUse= 83 1.00D-06 NBFU= 83 The nuclear repulsion energy is now 180.8792527535 hartrees. Initial guess read from the read-write file: 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(RB+HF-LYP) = -304.209906606 A.U. after 10 cycles Convg = 0.4060D-08 -V/T = 2.0087 S**2 = 0.0000 Range of M.O.s used for correlation: 1 83 NBasis= 83 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 83 NOA= 20 NOB= 20 NVA= 63 NVB= 63 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 doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 4.27D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 31.98 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.25955 -19.22088 -19.16542 -10.34175 -10.21541 Alpha occ. eigenvalues -- -1.17668 -1.05918 -0.94560 -0.76355 -0.62558 Alpha occ. eigenvalues -- -0.52634 -0.50145 -0.49688 -0.43594 -0.42832 Alpha occ. eigenvalues -- -0.41593 -0.40151 -0.36679 -0.30916 -0.28493 Alpha virt. eigenvalues -- -0.00985 -0.00042 0.10245 0.13001 0.13904 Alpha virt. eigenvalues -- 0.16180 0.20813 0.26663 0.33700 0.50975 Alpha virt. eigenvalues -- 0.52649 0.56828 0.59665 0.61373 0.64617 Alpha virt. eigenvalues -- 0.71388 0.79544 0.80685 0.82905 0.82979 Alpha virt. eigenvalues -- 0.88011 0.89214 0.92543 0.94999 0.96563 Alpha virt. eigenvalues -- 1.03471 1.04133 1.06537 1.14145 1.27380 Alpha virt. eigenvalues -- 1.32218 1.38107 1.41526 1.49340 1.53136 Alpha virt. eigenvalues -- 1.56408 1.72163 1.72422 1.75513 1.77544 Alpha virt. eigenvalues -- 1.80105 1.83346 1.95951 1.95961 2.00701 Alpha virt. eigenvalues -- 2.18957 2.19454 2.20279 2.29937 2.37445 Alpha virt. eigenvalues -- 2.40149 2.47191 2.65782 2.66754 2.76890 Alpha virt. eigenvalues -- 2.91736 3.04879 3.08844 3.53343 3.90916 Alpha virt. eigenvalues -- 4.07250 4.14074 4.44745 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.341078 0.541181 0.228947 -0.022851 -0.008015 0.362583 2 O 0.541181 8.043380 -0.072610 -0.023039 0.058090 -0.067263 3 O 0.228947 -0.072610 8.107929 0.081438 -0.029831 -0.082255 4 O -0.022851 -0.023039 0.081438 8.165161 0.196219 0.002935 5 H -0.008015 0.058090 -0.029831 0.196219 0.353432 0.002596 6 C 0.362583 -0.067263 -0.082255 0.002935 0.002596 5.237680 7 H -0.021825 -0.000065 0.001117 -0.000045 -0.000008 0.363531 8 H -0.024923 0.002648 0.005439 -0.000012 -0.000120 0.355065 9 H -0.021827 -0.000062 0.001123 -0.000045 -0.000008 0.363528 7 8 9 1 C -0.021825 -0.024923 -0.021827 2 O -0.000065 0.002648 -0.000062 3 O 0.001117 0.005439 0.001123 4 O -0.000045 -0.000012 -0.000045 5 H -0.000008 -0.000120 -0.000008 6 C 0.363531 0.355065 0.363528 7 H 0.494294 -0.022058 -0.021936 8 H -0.022058 0.511585 -0.022062 9 H -0.021936 -0.022062 0.494299 Mulliken atomic charges: 1 1 C 0.625652 2 O -0.482260 3 O -0.241298 4 O -0.399761 5 H 0.427645 6 C -0.538400 7 H 0.206995 8 H 0.194438 9 H 0.206990 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.625652 2 O -0.482260 3 O -0.241298 4 O 0.027884 5 H 0.000000 6 C 0.070022 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.004918 2 O -0.676417 3 O -0.406192 4 O -0.281885 5 H 0.313775 6 C -0.067249 7 H 0.037867 8 H 0.037309 9 H 0.037873 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.004918 2 O -0.676417 3 O -0.406192 4 O 0.031890 5 H 0.000000 6 C 0.045800 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 395.2882 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4842 Y= -0.3915 Z= 0.0001 Tot= 2.5149 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.2488 YY= -31.6140 ZZ= -27.8901 XY= 3.9130 XZ= -0.0005 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3355 YY= -3.0297 ZZ= 0.6942 XY= 3.9130 XZ= -0.0005 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.7718 YYY= -4.5509 ZZZ= 0.0020 XYY= 3.8543 XXY= 5.2782 XXZ= 0.0000 XZZ= 0.3632 YZZ= 1.0168 YYZ= -0.0013 XYZ= 0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -306.9117 YYYY= -126.4166 ZZZZ= -28.3610 XXXY= 7.7859 XXXZ= 0.0007 YYYX= 2.3383 YYYZ= 0.0026 ZZZX= -0.0049 ZZZY= -0.0010 XXYY= -68.9769 XXZZ= -54.5032 YYZZ= -25.7023 XXYZ= -0.0031 YYXZ= 0.0027 ZZXY= -1.3266 N-N= 1.808792527535D+02 E-N=-1.075810237198D+03 KE= 3.016009852125D+02 Exact polarizability: 43.410 1.285 32.336 0.000 0.000 20.205 Approx polarizability: 58.014 0.606 55.707 0.000 0.000 27.772 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002418849 0.000771875 0.000001008 2 8 0.001226828 -0.000170138 -0.000000067 3 8 0.000965309 -0.000920812 0.000001401 4 8 0.000699531 0.000230802 -0.000002062 5 1 -0.000701137 0.000038896 0.000001081 6 6 0.000469139 -0.000003594 -0.000001713 7 1 -0.000058748 0.000014726 -0.000085231 8 1 -0.000122619 0.000024082 0.000000419 9 1 -0.000059454 0.000014162 0.000085165 ------------------------------------------------------------------- Cartesian Forces: Max 0.002418849 RMS 0.000639843 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of -0.0019 0.0000 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 180.8792527535 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 83 RedAO= T NBF= 83 NBsUse= 83 1.00D-06 NBFU= 83 The nuclear repulsion energy is now 180.8792527535 hartrees. Initial guess read from the read-write file: 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(RB+HF-LYP) = -304.206522762 A.U. after 10 cycles Convg = 0.4096D-08 -V/T = 2.0087 S**2 = 0.0000 Range of M.O.s used for correlation: 1 83 NBasis= 83 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 83 NOA= 20 NOB= 20 NVA= 63 NVB= 63 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 doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 6.53D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 32.05 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.25796 -19.21622 -19.16644 -10.34357 -10.22495 Alpha occ. eigenvalues -- -1.17442 -1.05959 -0.94259 -0.77087 -0.62402 Alpha occ. eigenvalues -- -0.53020 -0.50165 -0.49914 -0.44214 -0.43365 Alpha occ. eigenvalues -- -0.41713 -0.39866 -0.36736 -0.31068 -0.28094 Alpha virt. eigenvalues -- -0.01260 0.00325 0.09229 0.12912 0.13376 Alpha virt. eigenvalues -- 0.14955 0.20215 0.26353 0.33296 0.50493 Alpha virt. eigenvalues -- 0.52284 0.56091 0.59045 0.60652 0.64557 Alpha virt. eigenvalues -- 0.71643 0.79550 0.80435 0.82048 0.83302 Alpha virt. eigenvalues -- 0.88323 0.88546 0.91564 0.95034 0.96910 Alpha virt. eigenvalues -- 1.03459 1.04204 1.06762 1.14446 1.27397 Alpha virt. eigenvalues -- 1.32014 1.37984 1.41448 1.49476 1.53355 Alpha virt. eigenvalues -- 1.56334 1.71962 1.72919 1.75310 1.77449 Alpha virt. eigenvalues -- 1.79995 1.83027 1.95564 1.96131 2.00457 Alpha virt. eigenvalues -- 2.18131 2.18631 2.20488 2.30251 2.37032 Alpha virt. eigenvalues -- 2.40047 2.47613 2.65627 2.66652 2.76941 Alpha virt. eigenvalues -- 2.91679 3.05082 3.08778 3.53943 3.91048 Alpha virt. eigenvalues -- 4.06863 4.13746 4.44253 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.333361 0.543308 0.234206 -0.023085 -0.007905 0.358460 2 O 0.543308 8.043878 -0.073041 -0.022389 0.055261 -0.068255 3 O 0.234206 -0.073041 8.102713 0.082922 -0.028741 -0.083681 4 O -0.023085 -0.022389 0.082922 8.145787 0.198330 0.002904 5 H -0.007905 0.055261 -0.028741 0.198330 0.347626 0.002621 6 C 0.358460 -0.068255 -0.083681 0.002904 0.002621 5.248424 7 H -0.021861 0.000161 0.001096 -0.000042 -0.000008 0.362098 8 H -0.023897 0.002594 0.005884 -0.000022 -0.000110 0.354313 9 H -0.021862 0.000165 0.001102 -0.000042 -0.000008 0.362091 7 8 9 1 C -0.021861 -0.023897 -0.021862 2 O 0.000161 0.002594 0.000165 3 O 0.001096 0.005884 0.001102 4 O -0.000042 -0.000022 -0.000042 5 H -0.000008 -0.000110 -0.000008 6 C 0.362098 0.354313 0.362091 7 H 0.509041 -0.022561 -0.023936 8 H -0.022561 0.513103 -0.022565 9 H -0.023936 -0.022565 0.509059 Mulliken atomic charges: 1 1 C 0.629276 2 O -0.481682 3 O -0.242460 4 O -0.384363 5 H 0.432935 6 C -0.538975 7 H 0.196011 8 H 0.193262 9 H 0.195996 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.629276 2 O -0.481682 3 O -0.242460 4 O 0.048572 5 H 0.000000 6 C 0.046295 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.999578 2 O -0.673996 3 O -0.414219 4 O -0.254895 5 H 0.314375 6 C -0.056996 7 H 0.026076 8 H 0.034000 9 H 0.026077 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.999578 2 O -0.673996 3 O -0.414219 4 O 0.059480 5 H 0.000000 6 C 0.029157 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 395.4777 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.0671 Y= -0.3799 Z= 0.0001 Tot= 2.1018 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.4383 YY= -31.6200 ZZ= -27.9495 XY= 3.8699 XZ= -0.0005 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2309 YY= -2.9507 ZZ= 0.7198 XY= 3.8699 XZ= -0.0005 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.9602 YYY= -4.4802 ZZZ= 0.0019 XYY= 4.1574 XXY= 5.3872 XXZ= 0.0000 XZZ= 0.6699 YZZ= 1.0141 YYZ= -0.0013 XYZ= 0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -309.5150 YYYY= -126.4803 ZZZZ= -28.5543 XXXY= 7.2570 XXXZ= 0.0005 YYYX= 2.2602 YYYZ= 0.0026 ZZZX= -0.0047 ZZZY= -0.0009 XXYY= -69.1768 XXZZ= -55.0185 YYZZ= -25.7140 XXYZ= -0.0028 YYXZ= 0.0027 ZZXY= -1.3361 N-N= 1.808792527535D+02 E-N=-1.075758001620D+03 KE= 3.015971420774D+02 Exact polarizability: 43.434 1.141 32.409 0.000 0.000 20.308 Approx polarizability: 58.057 0.292 56.035 0.000 0.000 27.890 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002398620 -0.000807593 0.000000512 2 8 -0.001206929 0.000192262 0.000000015 3 8 -0.000998451 0.000904045 0.000001487 4 8 -0.000664648 -0.000224174 -0.000002024 5 1 0.000724079 -0.000031242 0.000001023 6 6 -0.000462588 0.000008875 -0.000000986 7 1 0.000045656 -0.000008768 0.000093992 8 1 0.000119491 -0.000024492 0.000000301 9 1 0.000044771 -0.000008913 -0.000094319 ------------------------------------------------------------------- Cartesian Forces: Max 0.002398620 RMS 0.000637752 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 2. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0019 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 180.8792527535 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 83 RedAO= T NBF= 83 NBsUse= 83 1.00D-06 NBFU= 83 The nuclear repulsion energy is now 180.8792527535 hartrees. Initial guess read from the read-write file: 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(RB+HF-LYP) = -304.208481575 A.U. after 10 cycles Convg = 0.3099D-08 -V/T = 2.0087 S**2 = 0.0000 Range of M.O.s used for correlation: 1 83 NBasis= 83 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 83 NOA= 20 NOB= 20 NVA= 63 NVB= 63 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 doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 7.66D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 32.03 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.25854 -19.21838 -19.16709 -10.34320 -10.21912 Alpha occ. eigenvalues -- -1.17544 -1.06047 -0.94397 -0.76648 -0.62448 Alpha occ. eigenvalues -- -0.52839 -0.50187 -0.49782 -0.43791 -0.43032 Alpha occ. eigenvalues -- -0.41648 -0.39980 -0.36796 -0.31114 -0.28276 Alpha virt. eigenvalues -- -0.01174 0.00163 0.09822 0.13009 0.13728 Alpha virt. eigenvalues -- 0.15571 0.20575 0.26498 0.33460 0.50764 Alpha virt. eigenvalues -- 0.52520 0.56521 0.59448 0.61031 0.64472 Alpha virt. eigenvalues -- 0.71424 0.79590 0.80481 0.82541 0.83217 Alpha virt. eigenvalues -- 0.88208 0.88964 0.92175 0.94945 0.96727 Alpha virt. eigenvalues -- 1.03410 1.04092 1.06768 1.14253 1.27362 Alpha virt. eigenvalues -- 1.32143 1.38014 1.41515 1.49421 1.53288 Alpha virt. eigenvalues -- 1.56303 1.72121 1.72676 1.75380 1.77383 Alpha virt. eigenvalues -- 1.79962 1.83165 1.95784 1.96065 2.00543 Alpha virt. eigenvalues -- 2.18597 2.19118 2.20417 2.30131 2.37263 Alpha virt. eigenvalues -- 2.40101 2.47403 2.65632 2.66717 2.76949 Alpha virt. eigenvalues -- 2.91515 3.05001 3.08792 3.53681 3.90961 Alpha virt. eigenvalues -- 4.07054 4.13881 4.44510 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.336802 0.540292 0.233772 -0.022708 -0.008633 0.361651 2 O 0.540292 8.053313 -0.072717 -0.022958 0.056994 -0.067814 3 O 0.233772 -0.072717 8.096043 0.082786 -0.029212 -0.082031 4 O -0.022708 -0.022958 0.082786 8.153808 0.196281 0.002924 5 H -0.008633 0.056994 -0.029212 0.196281 0.355457 0.002583 6 C 0.361651 -0.067814 -0.082031 0.002924 0.002583 5.240003 7 H -0.022267 0.000083 0.001104 -0.000044 -0.000008 0.362476 8 H -0.024193 0.002587 0.005535 -0.000017 -0.000113 0.356396 9 H -0.022269 0.000087 0.001110 -0.000044 -0.000008 0.362469 7 8 9 1 C -0.022267 -0.024193 -0.022269 2 O 0.000083 0.002587 0.000087 3 O 0.001104 0.005535 0.001110 4 O -0.000044 -0.000017 -0.000044 5 H -0.000008 -0.000113 -0.000008 6 C 0.362476 0.356396 0.362469 7 H 0.504809 -0.021754 -0.023482 8 H -0.021754 0.500735 -0.021759 9 H -0.023482 -0.021759 0.504835 Mulliken atomic charges: 1 1 C 0.627552 2 O -0.489866 3 O -0.236389 4 O -0.390028 5 H 0.426660 6 C -0.538658 7 H 0.199084 8 H 0.202583 9 H 0.199062 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.627552 2 O -0.489866 3 O -0.236389 4 O 0.036631 5 H 0.000000 6 C 0.062072 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.004004 2 O -0.684649 3 O -0.403655 4 O -0.266197 5 H 0.310054 6 C -0.063033 7 H 0.030407 8 H 0.042669 9 H 0.030401 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.004004 2 O -0.684649 3 O -0.403655 4 O 0.043857 5 H 0.000000 6 C 0.040443 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 395.3722 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.2814 Y= -0.5409 Z= 0.0001 Tot= 2.3447 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.3286 YY= -31.6100 ZZ= -27.9273 XY= 3.9457 XZ= -0.0005 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2934 YY= -2.9880 ZZ= 0.6946 XY= 3.9457 XZ= -0.0005 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.4236 YYY= -4.9871 ZZZ= 0.0020 XYY= 3.8914 XXY= 5.0221 XXZ= 0.0001 XZZ= 0.5389 YZZ= 0.9563 YYZ= -0.0014 XYZ= 0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -308.2056 YYYY= -126.4064 ZZZZ= -28.4863 XXXY= 7.8256 XXXZ= 0.0003 YYYX= 2.5709 YYYZ= 0.0027 ZZZX= -0.0049 ZZZY= -0.0009 XXYY= -68.8265 XXZZ= -54.8177 YYZZ= -25.7095 XXYZ= -0.0028 YYXZ= 0.0028 ZZXY= -1.3016 N-N= 1.808792527535D+02 E-N=-1.075784578917D+03 KE= 3.015992920156D+02 Exact polarizability: 43.486 1.176 32.321 0.000 0.000 20.276 Approx polarizability: 58.157 0.345 55.769 0.000 0.000 27.854 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000049441 -0.002715006 0.000000802 2 8 0.000412260 0.001949162 -0.000000019 3 8 -0.000415900 0.001099730 0.000001477 4 8 -0.000145026 0.000288040 -0.000002039 5 1 -0.000062315 -0.000437903 0.000001031 6 6 0.000200426 -0.000048302 -0.000001533 7 1 0.000003523 -0.000109225 0.000081793 8 1 -0.000044974 0.000082773 0.000000588 9 1 0.000002565 -0.000109268 -0.000082100 ------------------------------------------------------------------- Cartesian Forces: Max 0.002715006 RMS 0.000696914 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 -0.0019 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 180.8792527535 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 83 RedAO= T NBF= 83 NBsUse= 83 1.00D-06 NBFU= 83 The nuclear repulsion energy is now 180.8792527535 hartrees. Initial guess read from the read-write file: 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(RB+HF-LYP) = -304.207908360 A.U. after 10 cycles Convg = 0.3079D-08 -V/T = 2.0087 S**2 = 0.0000 Range of M.O.s used for correlation: 1 83 NBasis= 83 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 83 NOA= 20 NOB= 20 NVA= 63 NVB= 63 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 doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 4.41D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 32.00 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.25896 -19.21871 -19.16477 -10.34212 -10.22122 Alpha occ. eigenvalues -- -1.17565 -1.05830 -0.94422 -0.76791 -0.62510 Alpha occ. eigenvalues -- -0.52816 -0.50114 -0.49801 -0.43984 -0.43170 Alpha occ. eigenvalues -- -0.41678 -0.40062 -0.36630 -0.30871 -0.28313 Alpha virt. eigenvalues -- -0.01068 0.00122 0.09684 0.13117 0.13317 Alpha virt. eigenvalues -- 0.15562 0.20455 0.26504 0.33539 0.50708 Alpha virt. eigenvalues -- 0.52425 0.56395 0.59258 0.60997 0.64697 Alpha virt. eigenvalues -- 0.71616 0.79499 0.80641 0.82443 0.83059 Alpha virt. eigenvalues -- 0.88106 0.88790 0.91946 0.95076 0.96732 Alpha virt. eigenvalues -- 1.03532 1.04247 1.06520 1.14335 1.27420 Alpha virt. eigenvalues -- 1.32092 1.38075 1.41457 1.49392 1.53202 Alpha virt. eigenvalues -- 1.56440 1.72005 1.72671 1.75440 1.77605 Alpha virt. eigenvalues -- 1.80140 1.83207 1.95739 1.96014 2.00618 Alpha virt. eigenvalues -- 2.18492 2.18968 2.20348 2.30057 2.37219 Alpha virt. eigenvalues -- 2.40093 2.47396 2.65775 2.66690 2.76882 Alpha virt. eigenvalues -- 2.91900 3.04962 3.08826 3.53606 3.91001 Alpha virt. eigenvalues -- 4.07066 4.13934 4.44485 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.337430 0.544181 0.229401 -0.023226 -0.007312 0.359645 2 O 0.544181 8.033955 -0.072921 -0.022467 0.056335 -0.067683 3 O 0.229401 -0.072921 8.114544 0.081645 -0.029345 -0.083932 4 O -0.023226 -0.022467 0.081645 8.157033 0.198287 0.002917 5 H -0.007312 0.056335 -0.029345 0.198287 0.345594 0.002634 6 C 0.359645 -0.067683 -0.083932 0.002917 0.002634 5.245789 7 H -0.021432 0.000008 0.001111 -0.000043 -0.000008 0.363247 8 H -0.024627 0.002656 0.005783 -0.000017 -0.000118 0.352802 9 H -0.021432 0.000012 0.001116 -0.000043 -0.000007 0.363244 7 8 9 1 C -0.021432 -0.024627 -0.021432 2 O 0.000008 0.002656 0.000012 3 O 0.001111 0.005783 0.001116 4 O -0.000043 -0.000017 -0.000043 5 H -0.000008 -0.000118 -0.000007 6 C 0.363247 0.352802 0.363244 7 H 0.498406 -0.022868 -0.022367 8 H -0.022868 0.524233 -0.022870 9 H -0.022367 -0.022870 0.498403 Mulliken atomic charges: 1 1 C 0.627372 2 O -0.474076 3 O -0.247403 4 O -0.394086 5 H 0.433940 6 C -0.538663 7 H 0.203945 8 H 0.185026 9 H 0.203945 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.627372 2 O -0.474076 3 O -0.247403 4 O 0.039854 5 H 0.000000 6 C 0.054253 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.000622 2 O -0.665759 3 O -0.417132 4 O -0.270320 5 H 0.318083 6 C -0.061168 7 H 0.033566 8 H 0.028533 9 H 0.033578 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.000622 2 O -0.665759 3 O -0.417132 4 O 0.047762 5 H 0.000000 6 C 0.034508 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 395.3937 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.2698 Y= -0.2299 Z= 0.0001 Tot= 2.2814 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.3580 YY= -31.6249 ZZ= -27.9119 XY= 3.8366 XZ= -0.0005 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2736 YY= -2.9933 ZZ= 0.7197 XY= 3.8366 XZ= -0.0005 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.3893 YYY= -4.0413 ZZZ= 0.0020 XYY= 4.1219 XXY= 5.6448 XXZ= -0.0001 XZZ= 0.4936 YZZ= 1.0750 YYZ= -0.0013 XYZ= 0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -308.2075 YYYY= -126.4969 ZZZZ= -28.4278 XXXY= 7.2148 XXXZ= 0.0008 YYYX= 2.0238 YYYZ= 0.0024 ZZZX= -0.0048 ZZZY= -0.0010 XXYY= -69.3293 XXZZ= -54.7019 YYZZ= -25.7069 XXYZ= -0.0031 YYXZ= 0.0026 ZZXY= -1.3615 N-N= 1.808792527535D+02 E-N=-1.075783581015D+03 KE= 3.015987925746D+02 Exact polarizability: 43.342 1.249 32.425 0.000 0.000 20.236 Approx polarizability: 57.879 0.558 55.971 0.000 0.000 27.807 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000063012 0.002676743 0.000000718 2 8 -0.000399801 -0.001909188 -0.000000035 3 8 0.000406895 -0.001127598 0.000001415 4 8 0.000132002 -0.000283593 -0.000002049 5 1 0.000090782 0.000446699 0.000001073 6 6 -0.000204219 0.000081352 -0.000001147 7 1 -0.000001596 0.000111495 -0.000080822 8 1 0.000041167 -0.000106745 0.000000121 9 1 -0.000002218 0.000110835 0.000080726 ------------------------------------------------------------------- Cartesian Forces: Max 0.002676743 RMS 0.000688951 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 2. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 0.0019 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 180.8792527535 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 83 RedAO= T NBF= 83 NBsUse= 83 1.00D-06 NBFU= 83 The nuclear repulsion energy is now 180.8792527535 hartrees. Initial guess read from the read-write file: 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(RB+HF-LYP) = -304.208173291 A.U. after 8 cycles Convg = 0.8204D-08 -V/T = 2.0087 S**2 = 0.0000 Range of M.O.s used for correlation: 1 83 NBasis= 83 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 83 NOA= 20 NOB= 20 NVA= 63 NVB= 63 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 doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 4.90D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 32.01 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.25875 -19.21855 -19.16593 -10.34267 -10.22017 Alpha occ. eigenvalues -- -1.17554 -1.05939 -0.94409 -0.76720 -0.62479 Alpha occ. eigenvalues -- -0.52825 -0.50150 -0.49791 -0.43888 -0.43100 Alpha occ. eigenvalues -- -0.41665 -0.40022 -0.36713 -0.30993 -0.28295 Alpha virt. eigenvalues -- -0.01122 0.00143 0.09754 0.13158 0.13413 Alpha virt. eigenvalues -- 0.15581 0.20515 0.26501 0.33498 0.50733 Alpha virt. eigenvalues -- 0.52477 0.56457 0.59347 0.61020 0.64584 Alpha virt. eigenvalues -- 0.71521 0.79549 0.80567 0.82490 0.83133 Alpha virt. eigenvalues -- 0.88156 0.88877 0.92060 0.95014 0.96730 Alpha virt. eigenvalues -- 1.03469 1.04168 1.06644 1.14293 1.27391 Alpha virt. eigenvalues -- 1.32118 1.38045 1.41486 1.49407 1.53245 Alpha virt. eigenvalues -- 1.56372 1.72064 1.72675 1.75410 1.77493 Alpha virt. eigenvalues -- 1.80051 1.83185 1.95762 1.96040 2.00580 Alpha virt. eigenvalues -- 2.18545 2.19043 2.20383 2.30094 2.37241 Alpha virt. eigenvalues -- 2.40097 2.47399 2.65703 2.66704 2.76915 Alpha virt. eigenvalues -- 2.91708 3.04981 3.08809 3.53643 3.90982 Alpha virt. eigenvalues -- 4.07061 4.13907 4.44497 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.337088 0.542240 0.231581 -0.022973 -0.007964 0.360674 2 O 0.542240 8.043635 -0.072818 -0.022712 0.056665 -0.067749 3 O 0.231581 -0.072818 8.105290 0.082222 -0.029283 -0.082972 4 O -0.022973 -0.022712 0.082222 8.155410 0.197307 0.002920 5 H -0.007964 0.056665 -0.029283 0.197307 0.350484 0.002609 6 C 0.360674 -0.067749 -0.082972 0.002920 0.002609 5.242868 7 H -0.022168 0.000013 0.001148 -0.000044 -0.000008 0.361580 8 H -0.024414 0.002621 0.005659 -0.000017 -0.000115 0.354712 9 H -0.021530 0.000081 0.001073 -0.000043 -0.000008 0.364014 7 8 9 1 C -0.022168 -0.024414 -0.021530 2 O 0.000013 0.002621 0.000081 3 O 0.001148 0.005659 0.001073 4 O -0.000044 -0.000017 -0.000043 5 H -0.000008 -0.000115 -0.000008 6 C 0.361580 0.354712 0.364014 7 H 0.511352 -0.023063 -0.022919 8 H -0.023063 0.512328 -0.021569 9 H -0.022919 -0.021569 0.492043 Mulliken atomic charges: 1 1 C 0.627466 2 O -0.481977 3 O -0.241900 4 O -0.392069 5 H 0.430314 6 C -0.538657 7 H 0.194109 8 H 0.193857 9 H 0.208857 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.627466 2 O -0.481977 3 O -0.241900 4 O 0.038244 5 H 0.000000 6 C 0.058165 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.002339 2 O -0.675221 3 O -0.410413 4 O -0.268275 5 H 0.314089 6 C -0.062093 7 H 0.026139 8 H 0.035651 9 H 0.037783 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.002339 2 O -0.675221 3 O -0.410413 4 O 0.045813 5 H 0.000000 6 C 0.037482 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 395.3829 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.2756 Y= -0.3856 Z= -0.0972 Tot= 2.3101 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.3436 YY= -31.6168 ZZ= -27.9199 XY= 3.8917 XZ= 0.0984 YZ= 0.0012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2832 YY= -2.9900 ZZ= 0.7068 XY= 3.8917 XZ= 0.0984 YZ= 0.0012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.4053 YYY= -4.5154 ZZZ= -0.1520 XYY= 4.0059 XXY= 5.3328 XXZ= -0.3360 XZZ= 0.5170 YZZ= 1.0156 YYZ= -0.0707 XYZ= -0.0047 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -308.2105 YYYY= -126.4476 ZZZZ= -28.4583 XXXY= 7.5226 XXXZ= 0.6600 YYYX= 2.3000 YYYZ= -0.0113 ZZZX= 0.2273 ZZZY= 0.0038 XXYY= -69.0759 XXZZ= -54.7618 YYZZ= -25.7081 XXYZ= 0.0303 YYXZ= 0.0508 ZZXY= -1.3313 N-N= 1.808792527535D+02 E-N=-1.075784074867D+03 KE= 3.015990343042D+02 Exact polarizability: 43.413 1.212 32.372 -0.052 0.019 20.256 Approx polarizability: 58.017 0.451 55.869 -0.049 0.024 27.831 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004218 -0.000013152 -0.000576948 2 8 0.000007027 0.000003414 0.000681851 3 8 -0.000006356 -0.000005006 0.000232242 4 8 -0.000008534 0.000007977 0.000551184 5 1 0.000013789 -0.000002323 -0.000624649 6 6 0.000003400 0.000003833 -0.000050213 7 1 -0.000071287 0.000107913 -0.000010706 8 1 -0.000001795 0.000001763 -0.000175386 9 1 0.000067972 -0.000104420 -0.000027374 ------------------------------------------------------------------- Cartesian Forces: Max 0.000681851 RMS 0.000244404 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 -0.0019 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 180.8792527535 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 83 RedAO= T NBF= 83 NBsUse= 83 1.00D-06 NBFU= 83 The nuclear repulsion energy is now 180.8792527535 hartrees. Initial guess read from the read-write file: 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(RB+HF-LYP) = -304.208173377 A.U. after 8 cycles Convg = 0.7607D-08 -V/T = 2.0087 S**2 = 0.0000 Range of M.O.s used for correlation: 1 83 NBasis= 83 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 83 NOA= 20 NOB= 20 NVA= 63 NVB= 63 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 doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 6.19D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 32.01 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.25875 -19.21855 -19.16593 -10.34267 -10.22017 Alpha occ. eigenvalues -- -1.17554 -1.05939 -0.94409 -0.76720 -0.62479 Alpha occ. eigenvalues -- -0.52825 -0.50150 -0.49791 -0.43889 -0.43100 Alpha occ. eigenvalues -- -0.41665 -0.40022 -0.36713 -0.30993 -0.28295 Alpha virt. eigenvalues -- -0.01122 0.00143 0.09755 0.13158 0.13412 Alpha virt. eigenvalues -- 0.15581 0.20515 0.26501 0.33498 0.50733 Alpha virt. eigenvalues -- 0.52478 0.56457 0.59347 0.61020 0.64584 Alpha virt. eigenvalues -- 0.71521 0.79549 0.80567 0.82491 0.83132 Alpha virt. eigenvalues -- 0.88156 0.88877 0.92060 0.95014 0.96730 Alpha virt. eigenvalues -- 1.03469 1.04167 1.06644 1.14293 1.27391 Alpha virt. eigenvalues -- 1.32118 1.38045 1.41486 1.49407 1.53245 Alpha virt. eigenvalues -- 1.56372 1.72064 1.72675 1.75410 1.77493 Alpha virt. eigenvalues -- 1.80051 1.83185 1.95762 1.96040 2.00580 Alpha virt. eigenvalues -- 2.18545 2.19043 2.20383 2.30094 2.37241 Alpha virt. eigenvalues -- 2.40097 2.47399 2.65703 2.66704 2.76915 Alpha virt. eigenvalues -- 2.91708 3.04981 3.08809 3.53643 3.90982 Alpha virt. eigenvalues -- 4.07061 4.13907 4.44497 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.337089 0.542239 0.231581 -0.022973 -0.007964 0.360676 2 O 0.542239 8.043636 -0.072819 -0.022712 0.056665 -0.067749 3 O 0.231581 -0.072819 8.105292 0.082222 -0.029283 -0.082972 4 O -0.022973 -0.022712 0.082222 8.155409 0.197306 0.002920 5 H -0.007964 0.056665 -0.029283 0.197306 0.350485 0.002609 6 C 0.360676 -0.067749 -0.082972 0.002920 0.002609 5.242866 7 H -0.021528 0.000077 0.001068 -0.000043 -0.000008 0.364019 8 H -0.024413 0.002621 0.005658 -0.000017 -0.000115 0.354709 9 H -0.022168 0.000017 0.001153 -0.000044 -0.000008 0.361576 7 8 9 1 C -0.021528 -0.024413 -0.022168 2 O 0.000077 0.002621 0.000017 3 O 0.001068 0.005658 0.001153 4 O -0.000043 -0.000017 -0.000044 5 H -0.000008 -0.000115 -0.000008 6 C 0.364019 0.354709 0.361576 7 H 0.492023 -0.021566 -0.022917 8 H -0.021566 0.512348 -0.023067 9 H -0.022917 -0.023067 0.511353 Mulliken atomic charges: 1 1 C 0.627462 2 O -0.481976 3 O -0.241900 4 O -0.392068 5 H 0.430313 6 C -0.538654 7 H 0.208874 8 H 0.193843 9 H 0.194106 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.627462 2 O -0.481976 3 O -0.241900 4 O 0.038245 5 H 0.000000 6 C 0.058169 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.002338 2 O -0.675220 3 O -0.410415 4 O -0.268273 5 H 0.314088 6 C -0.062096 7 H 0.037787 8 H 0.035641 9 H 0.026150 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.002338 2 O -0.675220 3 O -0.410415 4 O 0.045815 5 H 0.000000 6 C 0.037482 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 395.3829 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.2756 Y= -0.3856 Z= 0.0974 Tot= 2.3101 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.3436 YY= -31.6169 ZZ= -27.9198 XY= 3.8917 XZ= -0.0995 YZ= -0.0015 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2832 YY= -2.9901 ZZ= 0.7069 XY= 3.8917 XZ= -0.0995 YZ= -0.0015 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.4052 YYY= -4.5152 ZZZ= 0.1559 XYY= 4.0060 XXY= 5.3327 XXZ= 0.3360 XZZ= 0.5167 YZZ= 1.0155 YYZ= 0.0680 XYZ= 0.0060 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -308.2108 YYYY= -126.4480 ZZZZ= -28.4579 XXXY= 7.5231 XXXZ= -0.6589 YYYX= 2.2998 YYYZ= 0.0165 ZZZX= -0.2369 ZZZY= -0.0057 XXYY= -69.0762 XXZZ= -54.7612 YYZZ= -25.7081 XXYZ= -0.0362 YYXZ= -0.0454 ZZXY= -1.3312 N-N= 1.808792527535D+02 E-N=-1.075784079515D+03 KE= 3.015990341537D+02 Exact polarizability: 43.413 1.212 32.372 0.051 -0.020 20.256 Approx polarizability: 58.017 0.451 55.869 0.050 -0.024 27.831 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004507 -0.000013238 0.000578476 2 8 0.000006996 0.000003440 -0.000681906 3 8 -0.000006301 -0.000005033 -0.000229352 4 8 -0.000008384 0.000007885 -0.000555272 5 1 0.000013698 -0.000002282 0.000626752 6 6 0.000003601 0.000004005 0.000047475 7 1 0.000068710 -0.000103889 0.000026782 8 1 -0.000001688 0.000001390 0.000176100 9 1 -0.000072125 0.000107721 0.000010943 ------------------------------------------------------------------- Cartesian Forces: Max 0.000681906 RMS 0.000244985 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 3 J= 2 Difference= 1.1200530545D-04 Isotropic polarizability= 32.01 Bohr**3. 1 2 3 1 0.434158D+02 2 0.121252D+01 0.323720D+02 3 -0.237561D-03 -0.219714D-03 0.202560D+02 Max difference between analytic and numerical dipole moments: I= 2 Difference= 1.6255482236D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 2 D= 3.6536774756D-04 Max difference in off-diagonal hyperpolarizabilities= 7.4001437046D-03 YXX Final packed hyperpolarizability: K= 1 block: 1 1 -0.645217D+01 K= 2 block: 1 2 1 0.381036D+02 2 -0.192663D+02 -0.275648D+02 K= 3 block: 1 2 3 1 -0.140572D-01 2 0.115741D-01 -0.411903D-01 3 -0.272043D+02 0.103637D+02 0.512980D-01 Full mass-weighted force constant matrix: Low frequencies --- -6.5407 -4.6318 -0.0016 -0.0015 -0.0014 11.2268 Low frequencies --- 56.9122 221.0567 322.3325 Diagonal vibrational polarizability: 10.9225753 3.1453025 19.7298228 Diagonal vibrational hyperpolarizability: -6.0137295 -0.3475591 0.0034811 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 -- 56.8656 221.0554 322.3325 Red. masses -- 1.0993 5.3528 3.9685 Frc consts -- 0.0021 0.1541 0.2429 IR Inten -- 0.6372 0.0109 14.0193 Raman Activ -- 0.1271 0.4694 0.3561 Depolar (P) -- 0.7500 0.7500 0.1855 Depolar (U) -- 0.8571 0.8571 0.3130 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.03 0.00 0.00 0.13 -0.02 0.19 0.00 2 8 0.00 0.00 0.05 0.00 0.00 0.05 -0.09 0.20 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.38 -0.09 0.12 0.00 4 8 0.00 0.00 -0.05 0.00 0.00 -0.31 0.04 -0.25 0.00 5 1 0.00 0.00 -0.01 0.00 0.00 -0.10 0.36 -0.19 0.00 6 6 0.00 0.00 -0.02 0.00 0.00 -0.21 0.12 -0.18 0.00 7 1 -0.23 0.45 -0.34 -0.18 -0.31 -0.19 -0.01 -0.39 0.01 8 1 0.00 0.00 0.50 0.00 0.00 -0.59 0.53 -0.17 0.00 9 1 0.23 -0.45 -0.35 0.18 0.31 -0.19 -0.01 -0.39 -0.01 4 5 6 A A A Frequencies -- 436.6979 441.7628 624.9703 Red. masses -- 4.7239 1.1515 2.6034 Frc consts -- 0.5308 0.1324 0.5991 IR Inten -- 13.8100 83.9498 35.5021 Raman Activ -- 1.5795 3.8253 0.1728 Depolar (P) -- 0.2884 0.7500 0.7500 Depolar (U) -- 0.4477 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 0.00 0.00 0.00 0.09 0.00 0.00 0.31 2 8 0.34 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.14 3 8 -0.14 -0.01 0.00 0.00 0.00 -0.03 0.00 0.00 -0.12 4 8 -0.27 0.13 0.00 0.00 0.00 0.05 0.00 0.00 0.00 5 1 -0.41 0.10 0.00 0.00 0.00 -0.97 0.00 0.00 0.55 6 6 0.10 -0.14 0.00 0.00 0.00 -0.02 0.00 0.00 0.03 7 1 -0.03 -0.37 0.01 -0.10 -0.06 -0.05 -0.44 -0.19 -0.16 8 1 0.52 -0.14 0.00 0.00 0.00 -0.08 0.00 0.00 -0.24 9 1 -0.03 -0.37 -0.01 0.10 0.06 -0.05 0.44 0.19 -0.16 7 8 9 A A A Frequencies -- 653.1178 904.9882 983.1630 Red. masses -- 4.6868 5.1809 8.7834 Frc consts -- 1.1779 2.5000 5.0022 IR Inten -- 7.8228 33.0837 0.4232 Raman Activ -- 8.2158 6.7466 3.9326 Depolar (P) -- 0.3414 0.1769 0.7305 Depolar (U) -- 0.5090 0.3006 0.8442 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.05 0.00 0.03 -0.12 0.00 0.15 0.09 0.00 2 8 0.21 -0.03 0.00 0.04 -0.16 0.00 -0.02 0.24 0.00 3 8 0.02 0.12 0.00 0.09 0.41 0.00 0.49 -0.14 0.00 4 8 0.22 0.01 0.00 -0.20 -0.12 0.00 -0.34 -0.11 0.00 5 1 0.29 0.02 0.00 0.30 -0.01 0.00 -0.22 -0.09 0.00 6 6 -0.39 -0.13 0.00 0.04 -0.09 0.00 -0.25 -0.03 0.00 7 1 -0.46 -0.27 0.01 0.23 0.30 -0.04 -0.38 -0.21 0.00 8 1 -0.20 -0.13 0.00 -0.57 -0.10 0.00 -0.12 -0.04 0.00 9 1 -0.46 -0.27 -0.01 0.23 0.30 0.04 -0.38 -0.21 0.00 10 11 12 A A A Frequencies -- 1037.5332 1074.2244 1277.5917 Red. masses -- 1.9030 1.6515 4.4476 Frc consts -- 1.2069 1.1229 4.2772 IR Inten -- 3.0892 12.4893 191.8357 Raman Activ -- 6.3615 0.3657 1.3343 Depolar (P) -- 0.2540 0.7500 0.6957 Depolar (U) -- 0.4051 0.8571 0.8205 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.02 0.00 0.00 0.00 0.17 0.46 -0.15 0.00 2 8 0.02 0.12 0.00 0.00 0.00 -0.03 -0.06 0.01 0.00 3 8 -0.08 -0.06 0.00 0.00 0.00 -0.02 -0.16 0.08 0.00 4 8 0.02 0.03 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 5 1 -0.08 0.01 0.00 0.00 0.00 0.05 0.03 0.04 0.00 6 6 -0.01 -0.18 0.00 0.00 0.00 -0.16 -0.13 0.09 0.00 7 1 0.17 0.30 -0.08 0.60 0.14 0.17 -0.28 -0.50 0.14 8 1 -0.80 -0.20 0.00 0.00 0.00 0.35 0.06 0.07 0.00 9 1 0.17 0.30 0.08 -0.60 -0.13 0.17 -0.28 -0.50 -0.14 13 14 15 A A A Frequencies -- 1425.0573 1501.2676 1505.5632 Red. masses -- 1.2589 1.0447 1.0779 Frc consts -- 1.5063 1.3872 1.4396 IR Inten -- 14.7604 8.5958 4.2886 Raman Activ -- 5.2336 14.5181 15.1214 Depolar (P) -- 0.6938 0.7500 0.7500 Depolar (U) -- 0.8192 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.00 0.00 0.00 0.03 -0.05 0.01 0.00 2 8 0.00 -0.02 0.00 0.00 0.00 0.00 0.01 0.01 0.00 3 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 5 1 0.08 0.02 0.00 0.00 0.00 0.00 0.09 0.02 0.00 6 6 0.14 0.04 0.00 0.00 0.00 0.05 0.02 0.05 0.00 7 1 -0.49 -0.19 -0.28 0.16 0.46 -0.05 0.29 -0.41 0.35 8 1 -0.51 0.02 0.00 0.00 0.00 -0.72 -0.48 0.03 0.00 9 1 -0.49 -0.19 0.28 -0.16 -0.46 -0.05 0.29 -0.41 -0.35 16 17 18 A A A Frequencies -- 1527.3674 1821.0194 3078.7133 Red. masses -- 1.1688 8.9802 1.0353 Frc consts -- 1.6065 17.5454 5.7814 IR Inten -- 147.3025 191.5259 0.5091 Raman Activ -- 5.4128 6.8662 123.9100 Depolar (P) -- 0.7337 0.1755 0.0092 Depolar (U) -- 0.8464 0.2986 0.0183 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 0.00 0.22 0.65 0.00 0.00 0.00 0.00 2 8 0.00 -0.02 0.00 -0.10 -0.41 0.00 0.00 0.00 0.00 3 8 -0.01 -0.06 0.00 0.01 -0.03 0.00 0.00 0.00 0.00 4 8 -0.06 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.96 0.22 0.00 -0.49 -0.17 0.00 0.00 0.00 0.00 6 6 -0.01 -0.01 0.00 -0.05 -0.06 0.00 0.05 0.01 0.00 7 1 0.01 0.06 -0.01 0.08 0.02 0.05 -0.30 0.20 0.51 8 1 0.07 -0.01 0.00 -0.21 -0.05 0.00 0.02 -0.48 0.00 9 1 0.01 0.06 0.01 0.08 0.02 -0.05 -0.30 0.20 -0.50 19 20 21 A A A Frequencies -- 3147.3008 3177.1423 3432.9582 Red. masses -- 1.1014 1.1046 1.0657 Frc consts -- 6.4281 6.5696 7.3998 IR Inten -- 1.8321 3.6586 63.1355 Raman Activ -- 71.3725 53.4869 27.1055 Depolar (P) -- 0.7500 0.7465 0.1405 Depolar (U) -- 0.8571 0.8549 0.2464 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.06 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.18 -0.98 0.00 6 6 0.00 0.00 0.09 -0.03 0.09 0.00 0.00 0.00 0.00 7 1 0.35 -0.24 -0.56 0.16 -0.10 -0.27 0.00 0.00 0.00 8 1 0.00 0.00 0.02 0.02 -0.88 0.00 0.00 0.00 0.00 9 1 -0.35 0.24 -0.56 0.16 -0.10 0.28 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 8 and mass 15.99491 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Molecular mass: 76.01604 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 167.80355 424.98297 581.53027 X 0.99831 0.05816 0.00000 Y -0.05816 0.99831 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.51616 0.20381 0.14894 Rotational constants (GHZ): 10.75508 4.24662 3.10343 Zero-point vibrational energy 171369.2 (Joules/Mol) 40.95822 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 81.82 318.05 463.76 628.31 635.60 (Kelvin) 899.19 939.69 1302.07 1414.55 1492.78 1545.57 1838.17 2050.34 2159.99 2166.17 2197.54 2620.04 4429.58 4528.26 4571.19 4939.26 Zero-point correction= 0.065271 (Hartree/Particle) Thermal correction to Energy= 0.070858 Thermal correction to Enthalpy= 0.071802 Thermal correction to Gibbs Free Energy= 0.036240 Sum of electronic and zero-point Energies= -304.142866 Sum of electronic and thermal Energies= -304.137280 Sum of electronic and thermal Enthalpies= -304.136335 Sum of electronic and thermal Free Energies= -304.171897 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 44.464 18.073 74.847 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.901 Rotational 0.889 2.981 25.231 Vibrational 42.686 12.111 10.715 Vibration 1 0.596 1.975 4.563 Vibration 2 0.648 1.809 1.950 Vibration 3 0.707 1.631 1.298 Vibration 4 0.797 1.390 0.837 Vibration 5 0.802 1.379 0.821 Q Log10(Q) Ln(Q) Total Bot 0.214240D-16 -16.669099 -38.382019 Total V=0 0.225658D+14 13.353451 30.747456 Vib (Bot) 0.112816D-28 -28.947631 -66.654384 Vib (Bot) 1 0.363271D+01 0.560230 1.289978 Vib (Bot) 2 0.894419D+00 -0.048459 -0.111581 Vib (Bot) 3 0.582379D+00 -0.234794 -0.540633 Vib (Bot) 4 0.396898D+00 -0.401321 -0.924076 Vib (Bot) 5 0.390772D+00 -0.408077 -0.939632 Vib (V=0) 0.118828D+02 1.074919 2.475092 Vib (V=0) 1 0.416696D+01 0.619819 1.427186 Vib (V=0) 2 0.152469D+01 0.183181 0.421790 Vib (V=0) 3 0.126757D+01 0.102972 0.237103 Vib (V=0) 4 0.113838D+01 0.056287 0.129606 Vib (V=0) 5 0.113459D+01 0.054838 0.126270 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.260503D+08 7.415813 17.075541 Rotational 0.728985D+05 4.862719 11.196824 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014666 -0.000001900 -0.000000846 2 8 0.000004081 0.000005762 0.000000045 3 8 -0.000006241 -0.000004764 -0.000001477 4 8 0.000005387 -0.000009960 0.000002087 5 1 0.000001229 0.000013702 -0.000001060 6 6 0.000008186 -0.000003116 0.000001403 7 1 0.000000474 0.000001240 0.000000659 8 1 0.000001612 -0.000001524 -0.000000350 9 1 -0.000000061 0.000000560 -0.000000461 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014666 RMS 0.000005244 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000015( 1) -0.000002( 10) -0.000001( 19) 2 O 0.000004( 2) 0.000006( 11) 0.000000( 20) 3 O -0.000006( 3) -0.000005( 12) -0.000001( 21) 4 O 0.000005( 4) -0.000010( 13) 0.000002( 22) 5 H 0.000001( 5) 0.000014( 14) -0.000001( 23) 6 C 0.000008( 6) -0.000003( 15) 0.000001( 24) 7 H 0.000000( 7) 0.000001( 16) 0.000001( 25) 8 H 0.000002( 8) -0.000002( 17) 0.000000( 26) 9 H 0.000000( 9) 0.000001( 18) 0.000000( 27) ------------------------------------------------------------------------ Internal Forces: Max 0.000014666 RMS 0.000005244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. 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. Eigenvalues --- 0.00019 0.00869 0.01722 0.01866 0.03730 Eigenvalues --- 0.05618 0.06207 0.09263 0.10722 0.13621 Eigenvalues --- 0.17389 0.24058 0.27535 0.46455 0.50149 Eigenvalues --- 0.65500 0.75834 0.77914 0.82354 0.85003 Eigenvalues --- 1.65811 Angle between quadratic step and forces= 86.60 degrees. Linear search not attempted -- first point. TrRot= -0.000003 -0.000005 0.000019 -0.590894 0.000190 0.590893 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.12205 -0.00001 0.00000 -0.00003 -0.00003 0.12202 Y1 -0.83750 0.00000 0.00000 -0.00001 -0.00001 -0.83751 Z1 0.00172 0.00000 0.00000 -0.00019 -0.00028 0.00144 X2 2.41881 0.00000 0.00000 -0.00002 -0.00002 2.41879 Y2 -0.83545 0.00001 0.00000 0.00000 -0.00001 -0.83546 Z2 0.01501 0.00000 0.00000 -0.00056 -0.00101 0.01400 X3 -1.23647 -0.00001 0.00000 0.00000 -0.00001 -1.23648 Y3 1.33126 0.00000 0.00000 0.00000 0.00000 1.33125 Z3 -0.00854 0.00000 0.00000 0.00023 0.00058 -0.00796 X4 0.39738 0.00001 0.00000 0.00002 0.00002 0.39739 Y4 3.51472 -0.00001 0.00000 -0.00001 -0.00001 3.51471 Z4 -0.00174 0.00000 0.00000 0.00040 0.00073 -0.00101 X5 2.06707 0.00000 0.00000 0.00007 0.00007 2.06713 Y5 2.66573 0.00001 0.00000 0.00012 0.00011 2.66584 Z5 0.00909 0.00000 0.00000 -0.00017 -0.00019 0.00889 X6 -1.58618 0.00001 0.00000 0.00001 0.00000 -1.58618 Y6 -3.10831 0.00000 0.00000 -0.00002 -0.00002 -3.10833 Z6 -0.00580 0.00000 0.00000 0.00002 -0.00004 -0.00584 X7 -1.16318 0.00000 0.00000 0.00077 0.00050 -1.16268 Y7 -4.25449 0.00000 0.00000 -0.00073 -0.00056 -4.25505 Z7 -1.67399 0.00000 0.00000 0.00072 0.00048 -1.67352 X8 -3.57638 0.00000 0.00000 0.00001 0.00000 -3.57638 Y8 -2.56800 0.00000 0.00000 -0.00004 -0.00004 -2.56804 Z8 -0.01643 0.00000 0.00000 -0.00106 -0.00075 -0.01718 X9 -1.18040 0.00000 0.00000 -0.00078 -0.00052 -1.18092 Y9 -4.25259 0.00000 0.00000 0.00073 0.00054 -4.25205 Z9 1.66795 0.00000 0.00000 0.00073 0.00048 1.66843 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001010 0.001800 YES RMS Displacement 0.000393 0.001200 YES Predicted change in Energy=-1.681670D-09 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C2H4O3|PCUSER|09-Jan-2011|0||# B3LYP /6-31G* POP=FULL GFPRINT FREQ=RAMAN||Peracetic acid||0,1|C,0.064586302 6,-0.443185015,0.0009108927|O,1.2799775511,-0.4421001211,0.0079443648| O,-0.6543133348,0.7044698462,-0.0045202153|O,0.2102828234,1.8599090442 ,-0.0009195448|H,1.0938436896,1.4106460676,0.0048078707|C,-0.839371690 2,-1.6448475257,-0.0030689188|H,-0.6155291289,-2.2513797417,-0.8858393 442|H,-1.8925395101,-1.3589266673,-0.0086960189|H,-0.6246390432,-2.250 374569,0.882638811||Version=x86-Win32-G03RevB.04|State=1-A|HF=-304.208 1372|RMSD=4.173e-009|RMSF=5.244e-006|Dipole=-0.3612963,-0.8331193,-0.0 011917|DipoleDeriv=1.314023,-0.4275439,0.0063948,-0.0393781,1.3873706, -0.0013742,0.0059582,-0.0035719,0.3057167,-1.0269653,0.1901186,-0.0040 971,-0.1205625,-0.6378801,-0.0003812,-0.0037383,0.0013928,-0.3608457,- 0.4227372,0.4589181,-0.0022614,0.1938421,-0.6863678,0.0017467,-0.00195 35,0.0032721,-0.1221307,-0.1741459,-0.1662649,0.0008898,0.0273119,-0.3 379555,0.0001665,0.0006589,-0.0009261,-0.2927533,0.2473216,0.0133971,- 0.0005075,0.0724633,0.3638375,0.0004095,-0.0005751,0.0000587,0.3310854 ,-0.0058201,-0.0559062,-0.0001803,-0.1663504,-0.2063956,-0.0007491,-0. 0001438,-0.0002277,0.0259234,0.0544296,-0.0125555,0.0458432,-0.0077593 ,0.0310167,-0.0494457,0.0306913,-0.0564522,0.0104603,-0.0413092,0.0130 236,-0.000707,0.0487301,0.0552211,0.0002748,-0.0007076,0.0001186,0.092 9846,0.0552034,-0.0131868,-0.0453746,-0.008297,0.0311531,0.0493527,-0. 0301902,0.0563357,0.0095593|Polar=33.5654549,3.6373241,42.2219056,0.07 35669,-0.0032268,20.2564136|PolarDeriv=-3.1138438,-0.0304648,-2.805398 1,-0.0169756,0.0090131,0.4623087,0.0684968,0.0306995,-2.2016472,-0.003 8729,0.0019288,0.4121589,-0.0105962,0.0057113,-0.014359,-0.5369784,-1. 2415014,-0.0017634,9.3278919,-0.6955674,5.1411616,0.0352261,-0.0059728 ,0.5166443,-1.2578394,2.7907725,-0.5503646,-0.007715,0.0162332,0.13311 8,0.0220132,-0.0009201,0.028366,2.8997884,-0.4725327,0.0376306,-5.1973 343,-0.8186074,-2.7556924,-0.0189015,-0.0027323,-0.0718206,-0.0511282, -5.0095064,-3.0478608,0.0040615,-0.0244393,-0.0664854,-0.0106321,-0.00 21324,-0.011008,-1.7036834,0.2361841,-0.0202538,-0.7239829,4.2318472,- 0.8704737,-0.009766,0.0059102,0.1447259,2.3443809,2.7571158,13.9964199 ,0.0107886,0.003228,-0.0785707,-0.0063202,0.0015162,-0.0138975,-0.0903 643,3.3568128,-0.0081706,4.0812103,0.8065488,2.46816,0.0153342,-0.0016 42,-0.0961243,-0.0146979,0.7964462,-2.4595475,-0.0000302,0.008219,0.10 21023,0.0074104,0.0020091,0.0184479,1.4241372,0.5918673,0.0147721,3.89 21085,-1.3252068,-2.4608023,0.0341025,-0.0339781,-1.9851755,-1.8135972 ,-0.0226428,3.4858515,-0.0249963,0.0033595,3.1235379,0.0258508,-0.0347 552,-0.0096234,-0.4870922,5.3880639,-0.0234363,-0.0277442,-1.0116251,1 .021802,-1.6720019,0.2791342,0.6620026,0.0075656,0.1071335,-4.9887402, -0.1252284,-2.7098318,-1.6621008,-0.6864326,-0.3387006,-2.7731015,0.17 19173,-3.6973796,-4.8519856,-8.1699088,-0.1469194,-0.7314276,-0.031054 8,0.0020238,-0.2791898,0.7111642,-1.5300388,0.7429176,0.0048697,-0.008 8318,-0.3036067,-0.0235442,0.0011683,-0.0055074,-1.8232,-0.4644321,-0. 0192975,-0.0683969,-1.010005,0.9926705,1.6640369,-0.2517561,0.6466288, 0.0056552,0.0800205,-4.9770287,0.1421231,2.7101344,-1.6601533,0.682250 8,0.3661034,2.7806828,0.1454755,-3.6970824,4.8725044|HyperPolar=-32.00 74896,7.0074404,36.0941258,-34.4999784,-0.2009996,0.1557661,0.2047558, 3.5592598,-28.8923841,0.1076453|PG=C01 [X(C2H4O3)]|NImag=0||1.00570234 ,0.06483299,0.57503083,0.00453585,-0.00002608,0.21076584,-0.71909847,- 0.02961276,-0.00368355,0.83906144,-0.01438945,-0.11351574,-0.00004261, -0.02382761,0.11595478,-0.00369810,-0.00012972,-0.07734807,0.00466996, -0.00022648,0.03700534,-0.14825881,0.03547742,-0.00056646,-0.08451942, 0.05160916,-0.00071837,0.39928552,0.08289525,-0.20743797,0.00064650,0. 05842911,-0.01391957,0.00038688,-0.02193097,0.42846210,-0.00062391,0.0 0037733,-0.05675824,-0.00072569,0.00034781,0.02995187,0.00211143,-0.00 057632,0.03705795,-0.01409061,0.00666226,-0.00008308,0.01254515,0.0253 1955,0.00004793,-0.13471947,-0.12446514,-0.00055662,0.45716738,-0.0276 9415,-0.07039308,-0.00007801,-0.00942258,-0.00491008,-0.00005104,-0.00 596266,-0.15153589,0.00013568,-0.09071148,0.36649683,-0.00004348,0.000 11677,-0.00093559,0.00008761,0.00015112,-0.00090116,-0.00069989,-0.000 55057,-0.01273720,0.00271222,-0.00096671,0.01234027,0.01306967,-0.0062 9031,0.00003752,-0.01010771,-0.00002015,-0.00001258,-0.04374036,0.0017 3962,-0.00023630,-0.32581817,0.12827979,-0.00204058,0.36996914,-0.0367 9140,0.00083466,-0.00020517,0.01527580,0.00912904,0.00006932,-0.039031 19,-0.00835500,-0.00022415,0.18060940,-0.13669379,0.00122271,-0.124806 18,0.13494314,0.00007307,-0.00002914,0.00758633,-0.00002988,-0.0000198 5,-0.00788398,-0.00018425,0.00001528,-0.00341956,-0.00210650,0.0009174 3,-0.00458054,0.00227415,-0.00089062,0.00803463,-0.12765722,-0.0599285 2,-0.00019064,-0.03515242,-0.03495120,-0.00026059,0.01308867,0.0050526 0,0.00003654,0.00359792,0.00807547,-0.00003206,-0.00362881,0.00345953, -0.00002583,0.57791488,-0.05389137,-0.16130845,-0.00023012,-0.00758633 ,0.00986856,-0.00003378,-0.01457761,-0.04270091,-0.00003384,0.00264602 ,0.00023015,0.00002228,0.00085074,-0.00032346,0.00000607,-0.05666033,0 .52092820,-0.00019236,-0.00025781,-0.08329702,-0.00028683,-0.00019168, 0.01526839,0.00006155,0.00008087,0.00573611,-0.00002792,0.00005731,0.0 0816454,-0.00002252,0.00002152,0.00011436,0.00018961,-0.00032190,0.553 28600,0.00460844,-0.01041389,-0.01982296,-0.00053173,0.00062609,0.0026 1429,-0.00119204,-0.00101008,0.00060661,0.00004403,-0.00108531,0.00052 592,0.00025516,0.00009045,-0.00003222,-0.06089009,0.03080530,0.0460143 3,0.06013584,0.00650460,-0.01874297,-0.02437833,0.00111350,0.00227978, 0.00297376,-0.00290471,-0.00126443,0.00001391,-0.00078426,-0.00197458, 0.00136976,0.00053063,-0.00040611,-0.00004466,0.03061395,-0.12743984,- 0.12389034,-0.03173202,0.13989102,-0.00036797,0.00162351,0.00197507,-0 .00026460,0.00013772,0.00066753,-0.00032814,0.00026142,-0.00005045,0.0 0026463,0.00069399,-0.00051056,-0.00004373,-0.00003419,0.00001211,0.04 584203,-0.12333714,-0.22439558,-0.05082218,0.13371725,0.24107693,-0.01 867692,0.00964496,-0.00008440,-0.00169539,-0.00499266,-0.00001860,0.00 124860,0.00030147,0.00000548,0.00122149,-0.00039771,0.00000830,-0.0002 5422,0.00110422,-0.00000348,-0.30729762,0.06892428,-0.00137555,-0.0032 7766,0.00086359,-0.00011094,0.33173337,-0.02772314,0.01424980,-0.00015 470,-0.00551804,-0.00716636,-0.00002539,0.00023106,-0.00197906,0.00000 269,0.00149210,0.00075919,0.00000736,-0.00081512,0.00127864,-0.0000061 8,0.07505414,-0.07208803,0.00040875,0.01677195,-0.00431252,0.00242225, -0.07625705,0.07356779,-0.00006095,0.00003544,-0.00414463,-0.00002021, -0.00002097,0.00259378,0.00000487,0.00000476,0.00027216,0.00000664,-0. 00000339,-0.00032539,-0.00000146,0.00000482,0.00012386,-0.00138112,0.0 0037766,-0.04925498,0.02651843,-0.00516622,0.00202074,0.00152110,-0.00 041136,0.04696883,0.00440159,-0.01037215,0.01985773,-0.00050145,0.0006 2627,-0.00262395,-0.00119268,-0.00101186,-0.00061755,0.00005228,-0.001 08138,-0.00051805,0.00025530,0.00008936,0.00003494,-0.05997530,0.02948 931,-0.04436031,0.00084806,-0.00420528,0.00583091,-0.00300165,0.016764 10,-0.02658730,0.05911382,0.00625667,-0.01871707,0.02446853,0.00114890 ,0.00227959,-0.00296356,-0.00291050,-0.00126927,-0.00004311,-0.0007684 5,-0.00197874,-0.00137272,0.00053098,-0.00040712,0.00005168,0.02928435 ,-0.12716623,0.12409328,-0.00405248,0.01196965,-0.01548480,0.00080889, -0.00430944,0.00517926,-0.03029837,0.13959862,0.00037785,-0.00171029,0 .00215631,0.00025320,-0.00013506,0.00064630,0.00031926,-0.00026882,-0. 00005265,-0.00025730,-0.00070526,-0.00051438,0.00004549,0.00003577,0.0 0001279,-0.04417794,0.12355077,-0.22562182,-0.00560222,0.01540486,-0.0 2079578,0.00005809,-0.00224341,0.00174563,0.04898358,-0.13392856,0.242 42360||0.00001467,0.00000190,0.00000085,-0.00000408,-0.00000576,-0.000 00004,0.00000624,0.00000476,0.00000148,-0.00000539,0.00000996,-0.00000 209,-0.00000123,-0.00001370,0.00000106,-0.00000819,0.00000312,-0.00000 140,-0.00000047,-0.00000124,-0.00000066,-0.00000161,0.00000152,0.00000 035,0.00000006,-0.00000056,0.00000046|||@ WE STILL HAVE JUDGEMENT HERE, THAT WE TEACH BUT BLOODY INSTRUCTIONS, WHICH, BEING TAUGHT, RETURN TO PLAGUE THE INVENTOR. MACBETH ACT I, SCENE VII Job cpu time: 0 days 0 hours 13 minutes 26.0 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 03 at Sun Jan 09 01:29:51 2011.